LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Na", "Pb", "S", "Si" ]

8

A4B2CD

Na2PbS4Si

Na2 Pb1 S4 Si1

4

[ 1, 1, 1 ]

3

[ [ -3.618204951, 3.618204951, 3.666739527 ], [ 3.618204951, -3.618204951, 3.666739527 ], [ 3.618204951, 3.618204951, -3.666739527 ] ]

oqmd-5481836

[ [ 3.2177382716208867e-16, 3.6181999999999985, 1.8333699999999984 ], [ 3.6181999999999985, 3.2177382716208867e-16, 1.8333699999999984 ], [ 0, 0, 0 ], [ -1.2355899999999995, 1.2355899999999995, 4.904049999999998 ], [ 1.2355899999999993, -1.2355899999999993, 4.904049999999997 ], [ 1.2355899999999993, 1.2355899999999993, 2.429429999999997 ], [ 2.3826099999999992, 2.3826099999999992, -1.2373100000000004 ], [ -7.234906132752408e-17, 7.234906132752408e-17, 3.6667399999999977 ] ]

[{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Na", "Na", "Pb", "S", "S", "S", "S", "Si" ]

2024-11-01 00:00:00

[ 0.25, 0.125, 0.5, 0.125 ]

[ [ 4.8478619, 0, 0 ], [ 0, 4.8478619, 0 ], [ 0, 0, 3.9623926 ] ]

-35.1448

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.032133, 0.032133, 0.023579 ], [ 0.032133, -0.032133, 0.023579 ], [ 0.032133, 0.032133, -0.023579 ], [ -0.032133, -0.032133, -0.023579 ], [ 0, 0, 0 ] ]

null

pbe

false

92075ab01e0722241d8b06e27f7937d6_121_Na2Si1Pb1S4

[ "Au", "Ce", "Pr", "Pt", "Zn" ]

9

A3B2C2DE

AuCe2PrPt2Zn3

Au1 Ce2 Pr1 Pt2 Zn3

5

[ 1, 1, 1 ]

3

[ [ 4.041358056, 0, 0 ], [ 0, 6.547933416, 3.781757866 ], [ 0, -6.547933416, 3.781757866 ] ]

oqmd-9906429

[ [ 0, 1.9080688355239033e-19, 0.009220000000000002 ], [ 0, 3.8428572642180625, 2.219441580050407 ], [ 0, -3.842857264218064, 2.219441580050408 ], [ 0, -1.195271259299384e-15, 3.1228 ], [ 2.02068, 2.1633199999999997, 3.77459 ], [ 2.02068, -2.16332, 3.77459 ], [ 2.02068, 1.6255399999999998, 0.9498299999999998 ], [ 2.02068, -1.6255400000000002, 0.94983 ], [ 2.02068, -6.957895438510482e-16, 5.67081 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Au", "Ce", "Ce", "Pr", "Pt", "Pt", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.2222222222222222, 0.1111111111111111, 0.2222222222222222, 0.3333333333333333 ]

[ [ 4.30806204, 0, 0 ], [ 0, 5.23680282, 0 ], [ 0, 0, 5.10945527 ] ]

-40.5384

[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.001664 ], [ 0, 0.015742, 0.009139 ], [ 0, -0.015742, 0.009139 ], [ 0, 0, -0.020932 ], [ 0, 0.001603, -0.000568 ], [ 0, -0.001603, -0.000568 ], [ 0, 0.005907, 0.010026 ], [ 0, -0.005907, 0.010026 ], [ 0, 0, -0.017925 ] ]

0.012078

null

pbe

false

26cdfcb3a8ad9ae65cabb40310ce5df5_38_Ce2Pr1Zn3Pt2Au1

[ "As", "Cs", "Ga", "Na" ]

12

A2B2CD

As2CsGaNa2

As2 Cs1 Ga1 Na2

4

[ 1, 1, 1 ]

3

[ [ -4.295319468, 5.796619451, 3.540794192 ], [ 4.295319468, -5.796619451, 3.540794192 ], [ 4.295319468, 5.796619451, -3.540794192 ] ]

oqmd-6225263

[ [ 2.89062, -1.2199300000000002, 3.540789999999999 ], [ 2.89062, 1.2199299999999995, -1.9243786394460392e-16 ], [ 1.4046999999999998, 4.576689999999999, 3.540789999999999 ], [ 1.4047000000000005, 7.016549999999999, -4.9107555075386076e-17 ], [ 1.1095257861155214e-16, 7.940009481083811e-17, 1.7703999999999998 ], [ -1.9667840572343107e-16, 8.967344066326803e-17, 5.31119 ], [ -5.811435353495955e-17, 5.79662, 1.7703999999999993 ], [ 4.29532, -4.506934482156146e-16, 1.7703999999999993 ], [ -1.3294999999999997, 3.63059, 3.540789999999999 ], [ 1.3294999999999997, 3.63059, 1.256773461929945e-16 ], [ 2.96582, 2.1660299999999997, 3.540789999999999 ], [ 5.624819999999999, 2.1660299999999997, 8.725151264228222e-17 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}]

[ "As", "As", "As", "As", "Cs", "Cs", "Ga", "Ga", "Na", "Na", "Na", "Na" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 14.69109888, 0, 0 ], [ 0, 1.7862495, 0 ], [ 0, 0, 7.32243866 ] ]

-36.4709

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.003536, -0.000131, 0 ], [ 0.003536, 0.000131, 0 ], [ -0.003536, -0.000131, 0 ], [ -0.003536, 0.000131, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.041441, 0.009475, 0 ], [ 0.041441, 0.009475, 0 ], [ -0.041441, -0.009475, 0 ], [ 0.041441, -0.009475, 0 ] ]

null

pbe

false

4e8da9abf4fee3f3110f4af3b6cb2ec3_72_Cs2Na4Ga2As4

[ "Ba", "Sb", "V" ]

4

A2BC

BaSb2V

Ba1 Sb2 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.854571978, 3.854571978 ], [ 3.854571978, 0, 3.854571978 ], [ 3.854571978, 3.854571978, 0 ] ]

oqmd-4946674

[ [ 5.78186, 5.78186, 5.78186 ], [ 0, 0, 0 ], [ 1.9272899999999988, 1.9272899999999988, 1.9272899999999988 ], [ 3.854570000000001, 3.854570000000001, 3.854570000000001 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Ba", "Sb", "Sb", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 1.82418027, 0, 0 ], [ 0, 1.82418027, 0 ], [ 0, 0, 1.82418027 ] ]

-18.0473

[ 0.084, -0.113, -0.093, 3.136 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.35514

null

pbe

false

f9ccfd93814c1315f91a16c23c4a7fc2_216_Ba1V1Sb2

[ "Ba", "S", "Sn", "Te" ]

18

A4B3CD

Ba3S4SnTe

Ba3 S4 Sn1 Te1

4

[ 1, 1, 1 ]

3

[ [ 3.519750428, -8.38296336, 0 ], [ 3.519750428, 8.38296336, 0 ], [ 0, 0, 9.845852816 ] ]

oqmd-6576494

[ [ 3.51975, 2.5586499999999996, 0.17052 ], [ 3.5197500000000006, 7.5686, 2.46146 ], [ 3.51975, 2.5586499999999996, 4.7524 ], [ 3.51975, -2.5586499999999996, 5.09345 ], [ 3.51975, -7.568600000000001, 7.38439 ], [ 3.51975, -2.5586499999999996, 9.67533 ], [ 3.51975, -6.615969999999999, 0.4843700000000001 ], [ 1.93184, 4.487019999999999, 2.46146 ], [ 5.10766, 4.48702, 2.46146 ], [ 3.51975, -6.615969999999999, 4.43855 ], [ 3.51975, 6.615969999999999, 5.4073 ], [ 1.93184, -4.487019999999999, 7.38439 ], [ 5.107660000000001, -4.487019999999999, 7.38439 ], [ 3.51975, 6.615969999999999, 9.36148 ], [ 3.5197500000000006, -5.297479999999999, 2.46146 ], [ 3.5197500000000006, 5.297479999999999, 7.38439 ], [ 3.51975, -0.07896999999999964, 2.46146 ], [ 3.51975, 0.07897000000000017, 7.38439 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "S", "S", "S", "S", "S", "S", "S", "S", "Sn", "Sn", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.4444444444444444, 0.1111111111111111, 0.1111111111111111 ]

[ [ 2.58884417, 0, 0 ], [ 0, 2.8804797, 0 ], [ 0, 0, 2.49866944 ] ]

-85.6409

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.002824, -0.006213 ], [ 0, -0.01018, 0 ], [ 0, -0.002824, 0.006213 ], [ 0, 0.002824, -0.006213 ], [ 0, 0.01018, 0 ], [ 0, 0.002824, 0.006213 ], [ 0, -0.012044, -0.009749 ], [ -0.018677, -0.022994, 0 ], [ 0.018677, -0.022994, 0 ], [ 0, -0.012044, 0.009749 ], [ 0, 0.012044, -0.009749 ], [ -0.018677, 0.022994, 0 ], [ 0.018677, 0.022994, 0 ], [ 0, 0.012044, 0.009749 ], [ 0, 0.0142, 0 ], [ 0, -0.0142, 0 ], [ 0, -0.017166, 0 ], [ 0, 0.017166, 0 ] ]

null

pbe

false

a23e044a50678b89bcb060e3ccbf5a44_63_Ba6Sn2Te2S8

[ "Cd", "F", "K", "Li" ]

20

A6B2CD

CdF6K2Li

Cd1 F6 K2 Li1

4

[ 1, 1, 1 ]

3

[ [ 5.735950647, 0, 0 ], [ 0, 5.710891192, 0 ], [ -5.732802278, 0, 8.133131475 ] ]

oqmd-6248338

[ [ 2.86798, 0, 0 ], [ 0.001569999999999605, 2.85545, 4.06657 ], [ 4.23686, 1.61594, 0.11138 ], [ 4.488919999999999, 4.34712, 0.1149 ], [ 0.15510000000000007, 2.84612, 1.94916 ], [ 2.714449999999999, 5.701569999999999, 2.11741 ], [ -1.61937, 1.49167, 3.95167 ], [ -1.3673100000000002, 4.47139, 3.95518 ], [ 1.3704600000000002, 1.2395, 4.17795 ], [ 1.6225199999999995, 4.21922, 4.18146 ], [ -2.7113, 0.009319999999999998, 6.01572 ], [ -0.15195000000000097, 2.86477, 6.18397 ], [ -4.4857700000000005, 1.3637799999999998, 8.018240000000002 ], [ -4.233710000000001, 4.09495, 8.02175 ], [ -0.002900000000000299, 0.04918, 2.02958 ], [ 2.8724499999999997, 2.90463, 2.03698 ], [ -2.8693000000000004, 2.8062600000000004, 6.09615 ], [ 0.006049999999999883, 5.66171, 6.10355 ], [ 0, 2.85545, 0 ], [ -2.866404143509368, 0, 4.06657 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}]

[ "Cd", "Cd", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "K", "K", "K", "K", "Li", "Li" ]

2024-11-01 00:00:00

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ 68.15838944, 0, -0.1339529 ], [ 0, 67.65607576, 0 ], [ -0.1339529, 0, 67.78853813 ] ]

-79.1648

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.004329, -0.003125, -0.008509 ], [ -0.00536, -0.011362, -0.003634 ], [ -0.001388, 0.024463, -0.003549 ], [ 0.001388, 0.024463, 0.003549 ], [ 0.00536, -0.011362, 0.003634 ], [ -0.004329, -0.003125, 0.008509 ], [ 0.004329, 0.003125, -0.008509 ], [ -0.00536, 0.011362, -0.003634 ], [ -0.001388, -0.024463, -0.003549 ], [ 0.001388, -0.024463, 0.003549 ], [ 0.00536, 0.011362, 0.003634 ], [ -0.004329, 0.003125, 0.008509 ], [ 0.00123, -0.006317, 0.001107 ], [ -0.00123, -0.006317, -0.001107 ], [ 0.00123, 0.006317, 0.001107 ], [ -0.00123, 0.006317, -0.001107 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

e671d88671e167ca7343bbb4d67fe5c7_14_K4Li2Cd2F12

[ "Os", "Zn" ]

6

A2B

Os2Zn

Os2 Zn1

2

[ 1, 1, 1 ]

3

[ [ 0, 3.640308393, 3.640308393 ], [ 3.640308393, 0, 3.640308393 ], [ 3.640308393, 3.640308393, 0 ] ]

oqmd-6632443

[ [ 2.73023, 2.73023, 4.55039 ], [ 2.73023, 4.55039, 2.73023 ], [ 4.55039, 2.73023, 2.73023 ], [ 4.55039, 4.55039, 4.55039 ], [ 0, 0, 0 ], [ 1.82015, 1.82015, 1.82015 ] ]

[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Os", "Os", "Os", "Os", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 14.97160276, 0, 0 ], [ 0, 14.97160276, 0 ], [ 0, 0, 14.97160276 ] ]

-43.0172

[ 0.013, 0.014, 0.006, 0.012, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.049102

null

pbe

true

236f10b9aacc03eacec9e9a278c50235_227_Zn2Os4

[ "Ag", "F", "Sb" ]

8

A6BC

AgF6Sb

Ag1 F6 Sb1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.192750777, 4.192750777 ], [ 4.192750777, 0, 4.192750777 ], [ 4.192750777, 4.192750777, 0 ] ]

oqmd-7766428

[ [ 4.19275, 4.19275, 4.19275 ], [ 1.9121600000000003, 4.19275, 4.19275 ], [ 4.19275, 1.9121600000000003, 4.19275 ], [ 4.19275, 4.19275, 6.47334 ], [ 4.19275, 4.19275, 1.91216 ], [ 4.192749999999999, 6.47334, 4.19275 ], [ 6.47334, 4.192749999999999, 4.19275 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]

[ "Ag", "F", "F", "F", "F", "F", "F", "Sb" ]

2024-11-01 00:00:00

[ 0.125, 0.75, 0.125 ]

[ [ 57.74073483, 0, 0 ], [ 0, 57.74073483, 0 ], [ 0, 0, 57.74073483 ] ]

-34.3345

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0.009601, 0, 0 ], [ 0, 0.009601, 0 ], [ 0, 0, -0.009601 ], [ 0, 0, 0.009601 ], [ 0, -0.009601, 0 ], [ -0.009601, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

23efaa88bf436af8612f8d5167a88d22_225_Ag1Sb1F6

[ "Np", "Ru", "Yb" ]

3

ABC

NpRuYb

Np1 Ru1 Yb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.31564705, 3.31564705 ], [ 3.31564705, 0, 3.31564705 ], [ 3.31564705, 3.31564705, 0 ] ]

oqmd-6969704

[ [ 0, 0, 0 ], [ 4.973470000000001, 4.973470000000001, 4.973470000000002 ], [ 3.31565, 3.31565, 3.31565 ] ]

[{"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}]

[ "Np", "Ru", "Yb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -14.78367759, 0, 0 ], [ 0, -14.78367759, 0 ], [ 0, 0, -14.78367759 ] ]

-22.5349

[ 3.75, -0.472, 0.114 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.68326

null

pbe

false

6346712fb5567d857fef896bed0cdf38_216_Yb1Np1Ru1

[ "Gd", "Lu", "Pt" ]

8

A2BC

GdLuPt2

Gd1 Lu1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 5.547728806, 0, 0 ], [ 0, 4.489389217, 0 ], [ -0.143355963, 0, 6.968353135 ] ]

oqmd-6868845

[ [ 1.9387800000000004, 3.36704, 2.20384 ], [ 3.4656000000000007, 1.12235, 4.76451 ], [ 4.74701, 1.12235, 1.2555499999999995 ], [ 0.6573600000000002, 3.36704, 5.7128 ], [ 1.86952, 1.12235, 0.2753399999999999 ], [ 4.64394, 3.36704, 3.1431099999999996 ], [ 0.76043, 1.12235, 3.82525 ], [ 3.534860000000001, 3.36704, 6.693009999999999 ] ]

[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]

[ "Gd", "Gd", "Lu", "Lu", "Pt", "Pt", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 12.04981275, 0, 0.06742509 ], [ 0, 12.85773633, 0 ], [ 0.06742509, 0, 10.89884985 ] ]

-52.913

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.027475, 0, -0.004929 ], [ 0.027475, 0, 0.004929 ], [ -0.022701, 0, 0.014588 ], [ 0.022701, 0, -0.014588 ], [ 0.009111, 0, -0.037268 ], [ -0.041052, 0, -0.00311 ], [ 0.041052, 0, 0.00311 ], [ -0.009111, 0, 0.037268 ] ]

-0.007057

null

pbe

true

5945deac1bb45baa0991b0d09c0f5317_11_Gd2Lu2Pt4

[ "Ba", "Be", "Cr", "Os" ]

4

ABCD

BaBeCrOs

Ba1 Be1 Cr1 Os1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.326701, 3.326701 ], [ 3.326701, 0, 3.326701 ], [ 3.326701, 3.326701, 0 ] ]

oqmd-2966573

[ [ 0, 0, 0 ], [ 4.99005, 4.99005, 4.99005 ], [ 1.66335, 1.66335, 1.66335 ], [ 3.3267, 3.3267, 3.3267 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]

[ "Ba", "Be", "Cr", "Os" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.33891, 0, 0 ], [ 0, 3.33891, 0 ], [ 0, 0, 3.33891 ] ]

-21.5882

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.76346

null

pbe

false

e5d1008a49aebe4820d28663f698bc3d_216_Ba1Be1Cr1Os1

[ "Cr", "O", "P", "Pt" ]

8

ABCD

CrOPPt

Cr1 O1 P1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 3.111676904, 0, 0 ], [ 0, 6.205569833, 0 ], [ 0, 0, 6.757696681 ] ]

oqmd-5162532

[ [ 0, 1.0280399999999985, 3.16565 ], [ 0, 5.177519999999999, 6.544500000000001 ], [ 1.5558400000000008, 1.9969600000000016, 2.517689999999998 ], [ 1.5558400000000008, 4.2086000000000015, 5.896539999999999 ], [ 0, 4.9745399999999975, 2.258459999999998 ], [ 0, 1.2310199999999996, 5.6373099999999985 ], [ 1.5558400000000008, 1.2553500000000013, 0.53233 ], [ 1.5558400000000008, 4.950210000000002, 3.911179999999999 ] ]

[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]

[ "Cr", "Cr", "O", "O", "P", "P", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.38046708, 0, 0 ], [ 0, 18.57536642, 0 ], [ 0, 0, 20.8087117 ] ]

-51.4807

[ 3.307, 3.308, -0.116, -0.123, -0.169, -0.169, -0.119, -0.124 ]

[ [ 0, -0.05548, -0.0072 ], [ 0, 0.05548, -0.0072 ], [ 0, -0.044427, 0.028288 ], [ 0, 0.044427, 0.028288 ], [ 0, -0.024851, 0.018283 ], [ 0, 0.024851, 0.018283 ], [ 0, 0.016043, -0.039372 ], [ 0, -0.016043, -0.039372 ] ]

5.73673

null

pbe

false

237b449dbb47a2130e87bb1e3db2e97d_26_Cr2P2Pt2O2

[ "Li", "Na", "O", "Si" ]

72

A4B3CD

Li3NaO4Si

Li3 Na1 O4 Si1

4

[ 1, 1, 1 ]

3

[ [ -5.362272887, 5.362272887, 6.297483779 ], [ 5.362272887, -5.362272887, 6.297483779 ], [ 5.362272887, 5.362272887, -6.297483779 ] ]

oqmd-6972893

[ [ -0.3226100000000002, 1.7224500000000005, 0.7768999999999998 ], [ 1.4435600000000004, -0.014870000000000556, 8.768629999999998 ], [ 0.014869999999999916, 1.4435600000000002, 3.82634 ], [ -0.19879, 1.69611, 7.16571 ], [ 1.6961099999999996, 0.19879000000000036, 5.429259999999999 ], [ -3.63982, 5.68488, 5.52059 ], [ -1.7224499999999998, 5.03967, 3.925640000000001 ], [ 3.66616, -0.19878999999999977, 4.01696 ], [ 5.56106, -1.6961099999999996, 2.2805199999999997 ], [ 5.3474, -1.4435600000000004, 5.619880000000001 ], [ 3.918709999999999, 0.014869999999999923, 0.6776000000000002 ], [ 0.32260999999999984, 3.63982, 2.37185 ], [ -0.32261000000000023, 7.08472, 2.37185 ], [ 6.80584, -0.014870000000000674, 0.6776000000000005 ], [ 5.37714, 1.4435600000000004, 5.619879999999999 ], [ 5.1634899999999995, 1.6961100000000002, 2.28052 ], [ 7.058379999999999, 0.19879000000000055, 4.016959999999999 ], [ 1.7224499999999998, 5.68488, 3.92564 ], [ 3.63982, 5.039669999999999, 5.520589999999999 ], [ 3.666160000000001, 5.16349, -0.8682200000000004 ], [ 5.5610599999999994, 3.66616, 0.8682199999999995 ], [ 5.3474, 3.918709999999999, -2.4711399999999997 ], [ 3.91871, 5.37714, 2.471139999999999 ], [ 0.3226100000000001, 9.00209, 0.7768999999999994 ], [ 2.9816399999999996, -2.8352199999999996, 9.06098 ], [ -2.5270500000000005, 2.98164, 5.912230000000001 ], [ 2.52705, 2.38063, -2.76349 ], [ 2.38063, 2.83522, 0.38525 ], [ 2.9816399999999996, 2.5270499999999996, 6.68273 ], [ 2.8352199999999996, 2.98164, 3.5339899999999997 ], [ 7.88933, 2.3806300000000005, -0.3852500000000003 ], [ 2.380630000000001, 8.19749, 2.763489999999999 ], [ 1.76984, -1.0252800000000002, 10.4341 ], [ 1.84862, -0.89556, 7.030600000000001 ], [ 1.5859299999999998, -0.42902, 3.63974 ], [ 1.86494, -0.56459, 0.95013 ], [ 0.42902000000000007, 1.5859299999999996, 8.95523 ], [ 5.926859999999999, -3.497329999999999, 5.347359999999999 ], [ 4.336989999999999, -1.7698399999999987, 7.285349999999998 ], [ 4.466709999999999, -1.84862, 3.881850000000001 ], [ 0.8955599999999999, 1.8486200000000004, 5.56437 ], [ 1.0252799999999995, 1.76984, 2.1608699999999996 ], [ -0.56459, 3.49733, 4.09887 ], [ -0.42902, 3.77634, 6.788480000000001 ], [ -1.86494, 5.92686, 2.19862 ], [ 3.7763399999999994, 0.42902, 5.806489999999999 ], [ 3.5136499999999997, 0.8955600000000001, 2.4156299999999997 ], [ 3.59243, 1.0252799999999995, -0.9878699999999998 ], [ 1.7698399999999996, 4.33699, 5.309609999999999 ], [ 7.210899999999999, -0.8955599999999998, 2.41563 ], [ 1.5859299999999998, 4.93325, -0.49098999999999976 ], [ 1.86494, 4.79768, 2.1986199999999996 ], [ 5.791289999999999, 1.5859299999999996, 0.4909899999999998 ], [ 0.5645899999999999, 7.22722, 4.098869999999999 ], [ 4.33699, 3.59243, -4.13661 ], [ 4.46671, 3.51365, -0.7331100000000004 ], [ 6.257829999999999, 1.8486200000000004, 3.881850000000001 ], [ 1.0252799999999993, 7.13212, 0.98787 ], [ 4.797679999999999, 3.4973299999999994, 5.34736 ], [ 4.93325, 3.7763399999999994, 2.65775 ], [ 8.8596, 0.5645899999999993, 0.950130000000001 ], [ 3.7763399999999994, 5.791289999999999, -2.6577499999999996 ], [ 3.51365, 6.257829999999999, 0.7331100000000002 ], [ 3.5924300000000007, 6.387549999999999, 4.13661 ], [ 4.950179999999999, -3.4194699999999996, 4.02901 ], [ 1.9427999999999996, 0.41209, 2.2684799999999994 ], [ 3.419470000000001, -0.4120900000000007, 7.177749999999999 ], [ 0.41208999999999985, 3.41947, 5.41722 ], [ 4.95018, 1.9428000000000003, -0.8802600000000002 ], [ 1.9427999999999996, 5.774360000000001, 0.88026 ], [ 8.78174, -0.4120900000000009, 2.2684800000000007 ], [ 5.77436, 3.4194699999999996, 4.029010000000001 ] ]

[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.1111111111111111, 0.4444444444444444, 0.1111111111111111 ]

[ [ 37.1461727, 6e-8, 0 ], [ 6e-8, 37.1461727, 0 ], [ 0, 0, 37.61154192 ] ]

-425.07

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.019466, -0.010755, -0.002817 ], [ -0.001471, 0.004605, 0.010926 ], [ -0.004605, -0.001471, -0.010926 ], [ 0.009124, -0.012663, -0.000379 ], [ -0.012663, -0.009124, 0.000379 ], [ -0.010755, 0.019466, 0.002817 ], [ 0.010755, -0.019466, -0.002817 ], [ 0.012663, 0.009124, -0.000379 ], [ -0.009124, 0.012663, 0.000379 ], [ 0.004605, 0.001471, 0.010926 ], [ 0.001471, -0.004605, -0.010926 ], [ 0.019466, 0.010755, 0.002817 ], [ -0.019466, -0.010755, 0.002817 ], [ -0.001471, 0.004605, -0.010926 ], [ -0.004605, -0.001471, 0.010926 ], [ 0.009124, -0.012663, 0.000379 ], [ -0.012663, -0.009124, -0.000379 ], [ -0.010755, 0.019466, -0.002817 ], [ 0.010755, -0.019466, 0.002817 ], [ 0.012663, 0.009124, 0.000379 ], [ -0.009124, 0.012663, -0.000379 ], [ 0.004605, 0.001471, -0.010926 ], [ 0.001471, -0.004605, 0.010926 ], [ 0.019466, 0.010755, -0.002817 ], [ -0.005944, 0.000099, -0.007836 ], [ -0.000099, -0.005944, -0.007836 ], [ 0.000099, 0.005944, 0.007836 ], [ 0.005944, -0.000099, 0.007836 ], [ -0.005944, 0.000099, 0.007836 ], [ -0.000099, -0.005944, 0.007836 ], [ 0.000099, 0.005944, -0.007836 ], [ 0.005944, -0.000099, -0.007836 ], [ 0.033426, 0.045873, 0.013106 ], [ -0.009553, 0.008992, -0.005937 ], [ 0.012777, -0.014294, 0.017079 ], [ 0.008295, -0.0136, -0.014131 ], [ 0.014294, 0.012777, -0.017079 ], [ 0.0136, 0.008295, 0.014131 ], [ 0.045873, -0.033426, 0.013106 ], [ 0.008992, 0.009553, -0.005937 ], [ -0.008992, -0.009553, 0.005937 ], [ -0.045873, 0.033426, -0.013106 ], [ -0.0136, -0.008295, -0.014131 ], [ -0.014294, -0.012777, 0.017079 ], [ -0.008295, 0.0136, 0.014131 ], [ -0.012777, 0.014294, -0.017079 ], [ 0.009553, -0.008992, 0.005937 ], [ -0.033426, -0.045873, -0.013106 ], [ 0.033426, 0.045873, -0.013106 ], [ -0.009553, 0.008992, 0.005937 ], [ 0.012777, -0.014294, -0.017079 ], [ 0.008295, -0.0136, 0.014131 ], [ 0.014294, 0.012777, 0.017079 ], [ 0.0136, 0.008295, -0.014131 ], [ 0.045873, -0.033426, -0.013106 ], [ 0.008992, 0.009553, 0.005937 ], [ -0.008992, -0.009553, -0.005937 ], [ -0.045873, 0.033426, 0.013106 ], [ -0.0136, -0.008295, 0.014131 ], [ -0.014294, -0.012777, -0.017079 ], [ -0.008295, 0.0136, -0.014131 ], [ -0.012777, 0.014294, 0.017079 ], [ 0.009553, -0.008992, -0.005937 ], [ -0.033426, -0.045873, 0.013106 ], [ -0.003293, -0.007311, -0.007088 ], [ -0.007311, 0.003293, 0.007088 ], [ 0.007311, -0.003293, -0.007088 ], [ 0.003293, 0.007311, 0.007088 ], [ -0.003293, -0.007311, 0.007088 ], [ -0.007311, 0.003293, -0.007088 ], [ 0.007311, -0.003293, 0.007088 ], [ 0.003293, 0.007311, -0.007088 ] ]

null

pbe

false

f8222102dbacc3b895d456574fb835cd_88_Na8Li24Si8O32

[ "As", "Cs" ]

2

AB

AsCs

As1 Cs1

2

[ 1, 1, 1 ]

3

[ [ 3.687132, 0, 0 ], [ -1.843566, 3.193074, 0 ], [ 0, 0, 5.986317 ] ]

oqmd-4138696

[ [ 1.8435699999999984, 1.0643600000000004, 4.4897399999999985 ], [ -1.749533779667682e-15, 2.12871, 1.4965799999999996 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]

[ "As", "Cs" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 0.04523, 0, 0 ], [ 0, 0.04675, 0 ], [ 0, 0, 1.94152 ] ]

-4.91812

[ 0, 0 ]

[ [ 0, 0.000011, 0 ], [ 0, -0.000011, 0 ] ]

null

pbe

false

3883e19f51071296ec0d55c60bcfce02_187_Cs1As1

[ "Al", "Sc", "Ti" ]

4

A2BC

Al2ScTi

Al2 Sc1 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.283206419, 3.283206419 ], [ 3.283206419, 0, 3.283206419 ], [ 3.283206419, 3.283206419, 0 ] ]

oqmd-4845050

[ [ 0, 0, 0 ], [ 1.6416000000000022, 1.6416000000000022, 1.6416000000000022 ], [ 4.924810000000001, 4.924810000000001, 4.924810000000001 ], [ 3.2832099999999977, 3.2832099999999977, 3.2832099999999977 ] ]

[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Al", "Al", "Sc", "Ti" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 19.26411961, 0, 0 ], [ 0, 19.26411961, 0 ], [ 0, 0, 19.26411961 ] ]

-21.6945

[ -0.005, -0.007, 0.533, 1.641 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.5872

null

pbe

false

7b13de2f82ba9879cfe51cbe620b8779_216_Sc1Ti1Al2

[ "C", "Eu", "Fe", "Si", "Tb" ]

7

A2B2CDE

CEuFe2Si2Tb

C1 Eu1 Fe2 Si2 Tb1

5

[ 1, 1, 1 ]

3

[ [ 5.34673786, -1.992822059, 0 ], [ 5.34673786, 1.992822059, 0 ], [ -4.503881452, 0, 5.304733824 ] ]

oqmd-6719003

[ [ 3.046790000000001, -2.0596046171607368e-17, 2.6714799999999994 ], [ -0.79354, -5.592345510361345e-18, 1.7387 ], [ 2.3415, 3.9374075150186266e-17, 1.03002 ], [ 3.82854, -2.4188926093734292e-16, 4.27544 ], [ 6.67602, -3.164771752526216e-17, 0.53377 ], [ -0.4722600000000001, -1.695685807298295e-16, 4.7523 ], [ 7.036520000000001, -3.9431450628962884e-17, 3.56488 ] ]

[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]

[ "C", "Eu", "Fe", "Fe", "Si", "Si", "Tb" ]

2024-11-01 00:00:00

[ 0.14285714285714285, 0.14285714285714285, 0.2857142857142857, 0.2857142857142857, 0.14285714285714285 ]

[ [ -1.61842128, 0, 1.06014611 ], [ 0, -0.53656061, 0 ], [ 1.06014611, 0, -2.93320731 ] ]

-47.1776

[ 0, 0, -0.007, 0.012, 0, 0, 0 ]

[ [ 0.016199, 0, -0.000527 ], [ -0.000405, 0, -0.007601 ], [ 0.02541, 0, 0.010197 ], [ -0.060409, 0, -0.007819 ], [ 0.021522, 0, -0.000775 ], [ -0.017823, 0, -0.006393 ], [ 0.015505, 0, 0.012918 ] ]

0.006694

null

pbe

false

9e653322a4414298b43b5efbff57b393_8_Tb1Eu1Fe2Si2C1

[ "Eu", "Ti" ]

10

AB

EuTi

Eu1 Ti1

2

[ 1, 1, 1 ]

3

[ [ 2.790043, 4.833214, 0 ], [ -7.406944, 7.498712, 0 ], [ 0, 0, 4.917574 ] ]

oqmd-2475048

[ [ 0.2671699999999976, 3.582640000000004, 0 ], [ -0.918250000000002, 7.48901, 0 ], [ -4.334139999999996, 8.75527, 0 ], [ -0.9243099999999996, 1.21707, 2.458789999999999 ], [ -2.3696599999999948, 5.2746699999999995, 2.458789999999999 ], [ -4.513100000000001, 5.763680000000001, 0 ], [ -6.83531, 7.103840000000001, 0 ], [ -2.5774700000000017, 9.136880000000003, 2.458789999999999 ], [ -5.263870000000002, 7.14482, 2.458789999999999 ], [ -4.882979999999995, 10.467589999999998, 2.458789999999999 ] ]

[{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Eu", "Eu", "Eu", "Eu", "Eu", "Ti", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 4.33668, -0.03035, 0 ], [ -0.03035, 4.33023, 0 ], [ 0, 0, 2.73855 ] ]

-44.5221

[ 0.039, 0.039, 0.035, 0.047, 0.047, 0.049, 0.049, 0.537, -0.062, 0.537 ]

[ [ -0.01016, 0.004216, 0 ], [ 0.009723, -0.006237, 0 ], [ -0.014171, -0.019143, 0 ], [ 0.017611, 0.017548, 0 ], [ 0.005116, 0.022031, 0 ], [ -0.011338, -0.009116, 0 ], [ -0.001409, -0.013893, 0 ], [ 0.005081, 0.005114, 0 ], [ -0.003312, -0.005262, 0 ], [ 0.002859, 0.004743, 0 ] ]

1.42279

null

pbe

false

802c308121a64e5e2008d8fa6160b331_38_Eu5Ti5

[ "Cs", "Ge", "S" ]

28

A3B2C2

Cs2Ge2S3

Cs2 Ge2 S3

3

[ 1, 1, 1 ]

3

[ [ 13.938582427, 0, 0 ], [ 0, 7.072596213, 0 ], [ 0, 0, 9.731751164 ] ]

oqmd-5759502

[ [ 12.22416, 1.76815, 0.21233 ], [ 5.89458, 5.30445, 1.32551 ], [ 12.86387, 5.30445, 3.540360000000001 ], [ 5.254870000000001, 1.76815, 4.65354 ], [ 8.68371, 5.30445, 5.07821 ], [ 1.07471, 1.76815, 6.19139 ], [ 8.044, 1.76815, 8.40624 ], [ 1.7144200000000005, 5.30445, 9.51942 ], [ 9.8051, 5.30445, 0.6311800000000001 ], [ 1.62597, 1.76815, 2.30581 ], [ 8.59526, 1.76815, 2.56006 ], [ 2.83581, 5.30445, 4.23469 ], [ 11.10277, 1.76815, 5.49706 ], [ 5.343320000000001, 5.30445, 7.17169 ], [ 12.31261, 5.30445, 7.42594 ], [ 4.13348, 1.76815, 9.10057 ], [ 12.14238, 5.30445, 0.05125 ], [ 10.11757, 3.58951, 2.29723 ], [ 10.11757, 7.01939, 2.29723 ], [ 3.1482799999999997, 3.58951, 2.56864 ], [ 3.1482799999999997, 7.01939, 2.56864 ], [ 5.173090000000001, 5.30445, 4.81462 ], [ 8.76549, 1.76815, 4.91713 ], [ 10.7903, 0.05321, 7.16311 ], [ 10.7903, 3.4830899999999994, 7.16311 ], [ 3.82101, 0.05321, 7.43452 ], [ 3.82101, 3.4830899999999994, 7.43452 ], [ 1.7962000000000002, 1.76815, 9.6805 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]

[ [ 2.95339264, 0, 0 ], [ 0, 2.35525563, 0 ], [ 0, 0, 2.75980381 ] ]

-113.701

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.012392, 0, -0.010579 ], [ 0.012416, 0, 0.00875 ], [ 0.012416, 0, -0.00875 ], [ 0.012392, 0, 0.010579 ], [ -0.012392, 0, -0.010579 ], [ -0.012416, 0, 0.00875 ], [ -0.012416, 0, -0.00875 ], [ -0.012392, 0, 0.010579 ], [ 0.003785, 0, -0.021578 ], [ 0.020939, 0, 0.022927 ], [ 0.020939, 0, -0.022927 ], [ 0.003785, 0, 0.021578 ], [ -0.003785, 0, -0.021578 ], [ -0.020939, 0, 0.022927 ], [ -0.020939, 0, -0.022927 ], [ -0.003785, 0, 0.021578 ], [ 0.002536, 0, -0.014538 ], [ 0.025707, -0.003155, 0.00687 ], [ 0.025707, 0.003155, 0.00687 ], [ 0.025707, -0.003155, -0.00687 ], [ 0.025707, 0.003155, -0.00687 ], [ 0.002536, 0, 0.014538 ], [ -0.002536, 0, -0.014538 ], [ -0.025707, -0.003155, 0.00687 ], [ -0.025707, 0.003155, 0.00687 ], [ -0.025707, -0.003155, -0.00687 ], [ -0.025707, 0.003155, -0.00687 ], [ -0.002536, 0, 0.014538 ] ]

null

pbe

false

48ef8698beb4a09f4a30624749106e54_62_Cs8Ge8S12

[ "O", "Tc", "Th" ]

14

A4B2C

O4TcTh2

O4 Tc1 Th2

3

[ 1, 1, 1 ]

3

[ [ 4.950644, -4.950363, 0 ], [ -4.950644, 0, -4.950363 ], [ 4.950644, 4.950363, 0 ] ]

oqmd-1966446

[ [ 3.760159999999997, -1.1900499999999996, -1.1900499999999998 ], [ -1.1904799999999958, 1.1900499999999998, -3.76031 ], [ 1.1904800000000009, -1.1900500000000045, -3.76031 ], [ 1.284840000000003, 1.2851299999999977, -1.2851299999999974 ], [ 6.141119999999998, 1.1900499999999996, -1.1900499999999998 ], [ 1.2848399999999975, 3.665229999999997, -3.6652300000000024 ], [ 3.6658, 3.6652300000000024, -1.2851299999999974 ], [ 3.6658, 1.285129999999998, -3.6652300000000024 ], [ 0, 0, 0 ], [ 2.475319999999999, -2.4751799999999973, -2.475180000000002 ], [ -1.2376599999999969, -1.2375900000000013, -3.712769999999998 ], [ 6.1883, -1.2375900000000015, -1.237590000000001 ], [ 3.712979999999996, 1.237590000000001, -1.237590000000001 ], [ 1.2376600000000024, 1.2375899999999962, -3.712769999999998 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}]

[ "O", "O", "O", "O", "O", "O", "O", "O", "Tc", "Tc", "Th", "Th", "Th", "Th" ]

2024-11-01 00:00:00

[ 0.5714285714285714, 0.14285714285714285, 0.2857142857142857 ]

[ [ 6.05747, 0, 0 ], [ 0, 6.09408, 0 ], [ 0, 0, 6.09408 ] ]

-115.145

[ 0.052, 0.045, 0.044, 0.051, 0.051, 0.044, 0.052, 0.045, 3.237, 3.238, -0.207, -0.211, -0.212, -0.206 ]

[ [ -0.012049, -0.016219, -0.016219 ], [ -0.012049, 0.016219, 0.016219 ], [ 0.012049, -0.016219, 0.016219 ], [ -0.012049, -0.016219, 0.016219 ], [ 0.012049, 0.016219, -0.016219 ], [ -0.012049, 0.016219, -0.016219 ], [ 0.012049, 0.016219, 0.016219 ], [ 0.012049, -0.016219, -0.016219 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

6.41621

null

pbe

false

64c8d26520eebfce5112230819292bf5_227_Th4Tc2O8

[ "As", "Eu", "O", "Ru" ]

8

ABCD

AsEuORu

As1 Eu1 O1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 4.280864761, 0, 0 ], [ 0, 4.226148309, 0 ], [ 0, 0, 7.275679646 ] ]

oqmd-7145870

[ [ 0, 1.05753, 1.9818599999999995 ], [ 0, 3.16862, 5.6197 ], [ 2.1404299999999994, 3.16684, 0.7623399999999998 ], [ 2.1404299999999994, 1.05931, 4.400179999999999 ], [ 2.1404299999999994, 3.17718, 3.1872299999999996 ], [ 2.1404299999999994, 1.04897, 6.825069999999998 ], [ 0, 3.16989, 3.1922399999999995 ], [ 0, 1.05626, 6.83008 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]

[ "As", "As", "Eu", "Eu", "O", "O", "Ru", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 16.33492289, 0, 0 ], [ 0, 9.94331033, 0 ], [ 0, 0, 16.00074963 ] ]

-51.416

[ 0, 0, 0, 0, 0, 0, 0.003, 0.003 ]

[ [ 0, 0.003387, -0.001993 ], [ 0, -0.003387, -0.001993 ], [ 0, -0.001579, -0.00904 ], [ 0, 0.001579, -0.00904 ], [ 0, -0.014496, 0.009373 ], [ 0, 0.014496, 0.009373 ], [ 0, -0.001185, 0.00166 ], [ 0, 0.001185, 0.00166 ] ]

0.017762

null

pbe

false

3605f2d3126abb6d58f8cbc9202ebbbd_26_Eu2As2Ru2O2

[ "B", "Cd", "Lu", "Ni" ]

4

ABCD

BCdLuNi

B1 Cd1 Lu1 Ni1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.139325, 3.139325 ], [ 3.139325, 0, 3.139325 ], [ 3.139325, 3.139325, 0 ] ]

oqmd-3301694

[ [ 0, 0, 0 ], [ 3.1393199999999983, 3.1393199999999983, 3.1393199999999983 ], [ 1.5696700000000023, 1.5696700000000023, 1.5696700000000023 ], [ 4.708990000000001, 4.708990000000001, 4.708990000000001 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}]

[ "B", "Cd", "Lu", "Ni" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -6.14367, 0, 0 ], [ 0, -6.14367, 0 ], [ 0, 0, -6.14367 ] ]

-16.3613

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.003822

null

pbe

true

b4379b843037cc3bb1988cae6144260d_216_Lu1Cd1Ni1B1

[ "Co", "Cu", "Na", "Tc" ]

4

ABCD

CoCuNaTc

Co1 Cu1 Na1 Tc1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.978436, 2.978436 ], [ 2.978436, 0, 2.978436 ], [ 2.978436, 2.978436, 0 ] ]

oqmd-3342688

[ [ 1.489219999999997, 1.489219999999997, 1.489219999999997 ], [ 0, 0, 0 ], [ 4.467649999999999, 4.467649999999999, 4.467649999999999 ], [ 2.9784300000000026, 2.9784300000000026, 2.9784300000000026 ] ]

[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]

[ "Co", "Cu", "Na", "Tc" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 4.46963, 0, 0 ], [ 0, 4.46963, 0 ], [ 0, 0, 4.46963 ] ]

-19.533

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.009175

null

pbe

true

21e529b5affc19fb4859ee0c5bc9463a_216_Na1Co1Cu1Tc1

[ "Co", "Si", "U" ]

5

A2B2C

Co2Si2U

Co2 Si2 U1

3

[ 1, 1, 1 ]

3

[ [ -3.853368, 0, 0 ], [ 0, -3.853368, 0 ], [ 1.926684, 1.926684, 4.801053 ] ]

oqmd-2014647

[ [ -1.9266800000000015, 1.916491012016067e-15, 2.4005300000000007 ], [ 1.916491012016067e-15, -1.9266800000000015, 2.4005300000000007 ], [ -1.9266800000000015, -1.9266800000000015, 1.1909500000000002 ], [ -2.6126620222996196e-17, -2.6126620222996196e-17, 3.610099999999998 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]

[ "Co", "Co", "Si", "Si", "U" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 1.27727, 0, 0 ], [ 0, 1.27727, 0 ], [ 0, 0, 1.1 ] ]

-39.2075

[ -0.107, -0.107, -0.009, -0.009, 1.448 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.199149 ], [ 0, 0, 0.199149 ], [ 0, 0, 0 ] ]

1.3594

null

pbe

true

6008483e9c0f8e0bf2bb3f4f5765f61a_139_U1Co2Si2

[ "Hf", "Mg", "Se" ]

10

A3BC

HfMgSe3

Hf2 Mg2 Se6

3

[ 1, 1, 1 ]

3

[ [ 20.93719447, 1.6e-7, 0 ], [ 2.1e-7, 4.01311225, 0 ], [ 0, 0, 18.61596147 ] ]

agm2000098387

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[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]

[ "Hf", "Hf", "Mg", "Mg", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.06402143, 0, 0 ], [ 0, 0.06136789, 0 ], [ 0, 0, -0.01944855 ] ]

-52.551574

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.0022576, -0.00114605, 0 ], [ 0.00225759, -0.00114605, 0 ], [ -0.00926035, 0.01622643, 0 ], [ 0.00926036, 0.01622643, 0 ], [ 0.00212619, -0.00417638, -0.00278141 ], [ -0.00212619, -0.00417638, 0.00278141 ], [ -0.00212619, -0.00417638, -0.00278141 ], [ 0.00212619, -0.00417638, 0.00278141 ], [ 0.00248135, -0.00672761, 0 ], [ -0.00248135, -0.00672761, 0 ] ]

0

pbe

true

236befacf694d1c5642d4a3e1b5062ef_51_Hf2Mg2Se6

[ "B", "Ca", "Si", "V" ]

20

A6B2CD

B6CaSi2V

Ca2 V2 Si4 B12

4

[ 1, 1, 1 ]

3

[ [ 6.50850114, 0.29402093, -0.39122968 ], [ -0.50501642, 6.49553646, -0.39122968 ], [ -2.39695331, -2.71080094, 6.94678147 ] ]

agm004946008

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[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Ca", "Ca", "V", "V", "Si", "Si", "Si", "Si", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.2, 0.1 ]

[ [ 1.5392467, 0.10233355, 0.05364436 ], [ 0.10233355, 1.5644937, 0.06066834 ], [ 0.05364423, 0.0606682, 1.2954592 ] ]

-120.520924

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00192225, -0.00169969, 0 ], [ -0.00192225, 0.00169969, 0 ], [ -0.00370613, 0.00327705, 0 ], [ 0.00370613, -0.00327705, 0 ], [ 0.00097227, -0.00357441, 0.00163969 ], [ 0.00366655, -0.00052735, -0.00163969 ], [ -0.00097227, 0.00357441, -0.00163969 ], [ -0.00366655, 0.00052735, 0.00163969 ], [ 0.00024227, 0.002507, -0.00097843 ], [ -0.00245848, -0.00054737, 0.00097843 ], [ -0.00024227, -0.002507, 0.00097843 ], [ 0.00245848, 0.00054737, -0.00097843 ], [ -0.00169711, 0.00461216, 0.00032654 ], [ -0.00478524, 0.00111968, -0.00032654 ], [ 0.00169711, -0.00461216, -0.00032654 ], [ 0.00478524, -0.00111968, 0.00032654 ], [ 0.00231544, 0.0005148, -0.00242298 ], [ -0.00022746, -0.00236104, 0.00242298 ], [ -0.00231544, -0.0005148, 0.00242298 ], [ 0.00022746, 0.00236104, -0.00242298 ] ]

-0.000001

4.77947

pbe

true

317c75686ab2878316a440da3bffebb4_15_Ca2V2Si4B12

[ "Cd", "Er", "Os", "Rh" ]

20

A5B2C2D

Cd2Er5OsRh2

Er10 Cd4 Os2 Rh4

4

[ 1, 1, 1 ]

3

[ [ 3.51325076, 0, 0 ], [ 0, 11.47743745, 0 ], [ 0, 0, 11.47743745 ] ]

agm005137062

[ [ 1.75662538, 2.2295595972203315, 0.756694825897305 ], [ 1.75662538, 9.247877852779668, 10.720742624102696 ], [ 1.75662538, 0.756694825897305, 9.247877852779668 ], [ 1.75662538, 7.968278322220331, 4.982023899102695 ], [ 1.75662538, 10.720742624102696, 2.2295595972203315 ], [ 1.75662538, 3.5091591277796685, 6.495413550897305 ], [ 1.75662538, 6.495413550897305, 7.968278322220331 ], [ 1.75662538, 4.982023899102695, 3.5091591277796685 ], [ 1.75662538, 5.738718725, 0 ], [ 1.75662538, 0, 5.738718725 ], [ 0, 7.78500579759811, 2.04628707259811 ], [ 0, 3.69243165240189, 9.43115037740189 ], [ 0, 2.04628707259811, 3.69243165240189 ], [ 0, 9.43115037740189, 7.78500579759811 ], [ 0, 0, 0 ], [ 0, 5.738718725, 5.738718725 ], [ 0, 1.506119383816282, 7.244838108816283 ], [ 0, 9.971318066183718, 4.232599341183718 ], [ 0, 7.244838108816283, 9.971318066183718 ], [ 0, 4.232599341183718, 1.506119383816282 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]

[ "Er", "Er", "Er", "Er", "Er", "Er", "Er", "Er", "Er", "Er", "Cd", "Cd", "Cd", "Cd", "Os", "Os", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

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11.053171

pbe

true

edd941a1c5f6b3ab57f261ecbf37ce77_127_Er10Cd4Os2Rh4

[ "Au", "Cu", "W" ]

4

A2BC

AuCuW2

Cu1 W2 Au1

3

[ 1, 1, 1 ]

3

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[ "Au", "Cu", "W", "W" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

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true

c70147d9eb5166076d87dea151f0e4f4_99_Cu1W2Au1

[ "Ga", "Pt", "Sm" ]

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Ga12PtSm4

Sm4 Ga12 Pt1

3

[ 1, 1, 1 ]

3

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2023-11-16 06:57:59

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true

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[ "Fe", "Np" ]

28

A6B

Fe6Np

Np4 Fe24

2

[ 1, 1, 1 ]

3

[ [ 4.63149838, 0, 0 ], [ 0, 7.8313944, 0 ], [ 0, 0, 10.28758375 ] ]

agm005547635

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2023-11-16 06:57:59

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[ "Fe", "O" ]

3

A2B

FeO2

Fe1 O2

2

[ 1, 1, 1 ]

3

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agm2000045730

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[ "Fe", "O", "O" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

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4.165772

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pbe

true

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[ "Na", "Sn" ]

8

AB

NaSn

Na4 Sn4

2

[ 1, 1, 1 ]

3

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agm2000122334

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[ "Na", "Na", "Na", "Na", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

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0

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[ "Pa", "Sn" ]

6

A5B

PaSn5

Pa1 Sn5

2

[ 1, 1, 1 ]

3

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agm001193004

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[ "Pa", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

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5.346603

pbe

true

d9c29ac12be42d7cef2ddcbc92f6c314_65_Pa1Sn5

[ "Ag", "Hf", "Zn" ]

19

A15B2C2

Ag2Hf2Zn15

Hf2 Zn15 Ag2

3

[ 1, 1, 1 ]

3

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[ "Hf", "Hf", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Ag", "Ag" ]

2023-11-16 06:57:59

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pbe

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[ "Mn", "W", "Y" ]

4

A2BC

Mn2WY

Y1 Mn2 W1

3

[ 1, 1, 1 ]

3

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[ "Mn", "Mn", "W", "Y" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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4.252235

pbe

true

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[ "Ge", "Pt", "Se" ]

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ABC

GePtSe

Ge4 Pt4 Se4

3

[ 1, 1, 1 ]

3

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2023-11-16 06:57:59

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Hf2 Sc1 Os1

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3

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[ "Sc", "Hf", "Hf", "Os" ]

2023-11-16 06:57:59

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As2CrSSe

Cr1 As2 Se1 S1

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3

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[ "Cr", "As", "As", "S", "Se" ]

2023-11-16 06:57:59

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Cu3La2Pt12Rh

La2 Cu3 Pt12 Rh1

4

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2023-11-16 06:57:59

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cf86e046f52cf7ed3591708a2cba65e3_166_La2Cu3Pt12Rh1

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A4B3C

Ba3DyTl4

Ba3 Dy1 Tl4

3

[ 1, 1, 1 ]

3

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[ "Tl", "Tl", "Tl", "Tl", "Ba", "Ba", "Ba", "Dy" ]

2023-11-16 06:57:59

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Ba6NPd2

Ba12 Pd4 N2

3

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2023-11-16 06:57:59

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As1 H12 Mg1 O10 Tl1

5

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oqmd-5819381

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2024-11-01 00:00:00

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Sm1 Eu1 Ag2

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agm001111841

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[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}]

[ "Eu", "Ag", "Ag", "Sm" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.8726592, 0, 0 ], [ 0, 2.8726592, 0 ], [ 0, 0, 2.8726592 ] ]

-21.757094

[ 6.811, 0.002, 0.002, 0.01 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

7.051586

9.943626

pbe

true

c764c98f2fd3a97b2e18254c96012989_225_Sm1Eu1Ag2

[ "Ru", "Sb", "V" ]

4

A2BC

RuSb2V

Ru1 Sb2 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.333767893, 3.333767893 ], [ 3.333767893, 0, 3.333767893 ], [ 3.333767893, 3.333767893, 0 ] ]

oqmd-7180554

[ [ 0, 0, 0 ], [ 3.33377, 3.33377, 3.33377 ], [ 5.00065, 5.00065, 5.00065 ], [ 1.66688, 1.66688, 1.66688 ] ]

[{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Ru", "Sb", "Sb", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 8.69971734, 0, 0 ], [ 0, 8.69971734, 0 ], [ 0, 0, 8.69971734 ] ]

-24.224

[ 0.234, 0.012, 0.004, 0.204 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.467739

null

pbe

false

0de191669c35d6b1b6346f174d74ae8d_216_V1Sb2Ru1

[ "Ag", "S" ]

4

AB

AgS

Ag2 S2

2

[ 1, 1, 1 ]

3

[ [ 16.52871753, 0, 0 ], [ -8.26435876, 14.31428927, 0 ], [ 0, 0, 4.56663509 ] ]

agm1000005702

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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]

[ "Ag", "Ag", "S", "S" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ -0.03495487, 0.00206008, 0 ], [ 0.00206008, -0.04750487, 0 ], [ 0, 0, 0.36503282 ] ]

-12.751824

[ 0, 0, 0, 0 ]

[ [ 0.0018125, 0.00087675, 0 ], [ -0.0018125, -0.00087675, 0 ], [ 0.00006198, -0.00009462, 0 ], [ -0.00006198, 0.00009462, 0 ] ]

0

pbe

true

4708db0abb4f8c9d68005c126e428c98_10_Ag2S2

[ "In", "La", "P" ]

4

A2BC

InLaP2

La1 In1 P2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.53571978, 3.53571978 ], [ 3.53571978, 0, 3.53571978 ], [ 3.53571978, 3.53571978, 0 ] ]

agm002721477

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[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "P", "P", "In", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.03360178, 0, 0 ], [ 0, 0.03360178, 0 ], [ 0, 0, 0.03360178 ] ]

-20.210766

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

2.16358

pbe

true

18ffcf73f92c9c2f206559623b352fe9_225_La1In1P2

[ "Au", "Cu", "Pd" ]

8

A5B2C

AuCu5Pd2

Cu5 Pd2 Au1

3

[ 1, 1, 1 ]

3

[ [ 5.54959345, -0.00005567, -0.0001722 ], [ 0.00007093, 5.54959098, -0.00014427 ], [ -2.77470866, -2.77466417, 3.56288654 ] ]

agm003470332

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[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]

[ "Cu", "Cu", "Cu", "Cu", "Cu", "Pd", "Pd", "Au" ]

2023-11-16 06:57:59

[ 0.125, 0.625, 0.25 ]

[ [ -7.6318345, -0.000021, -0.00004404 ], [ -0.000021, -7.631828, -0.00003689 ], [ -0.00004404, -0.00003689, -8.100057 ] ]

-34.954131

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

1.833479

pbe

true

5398c66665f82e1690e4e252e9183acb_107_Cu5Pd2Au1

[ "Ir", "Pd", "Te" ]

10

A3BC

IrPdTe3

Te6 Ir2 Pd2

3

[ 1, 1, 1 ]

3

[ [ 3.87696237, -0.04337665, -0.37788954 ], [ 1.93271741, 6.05381554, -0.99875954 ], [ -0.94849761, 1.35666011, 10.20197683 ] ]

agm003717847

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[{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

[ "Te", "Te", "Te", "Te", "Te", "Te", "Ir", "Ir", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 1.5544866, 0.04645039, 0.05424802 ], [ 0.04645033, 1.6437205, -0.04042483 ], [ 0.05424803, -0.04042473, 1.6926959 ] ]

-48.767857

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.00198269, -0.0000562, -0.00037937 ], [ 0.00182958, 0.00314744, -0.00200887 ], [ -0.00207399, -0.00299042, 0.00103082 ], [ -0.00000499, 0.00004253, 0.00257724 ], [ 0.00235379, 0.00109441, 0.00005112 ], [ 0.00019842, -0.00017757, -0.00110555 ], [ 0.00300859, 0.00075387, -0.0016143 ], [ -0.0029207, -0.00006932, 0.00077905 ], [ 0.00021607, 0.00084061, 0.00092868 ], [ -0.00062408, -0.00258535, -0.00025882 ] ]

0.000001

4.079711

pbe

true

6f63efae6f315b684c5d9aa39587637d_2_Te6Ir2Pd2

[ "Hg", "U" ]

3

A2B

HgU2

U2 Hg1

2

[ 1, 1, 1 ]

3

[ [ 3.56869349, 0.1785247, 0.01277503 ], [ 0.28851677, 3.56148878, 0.01277503 ], [ -2.26646362, -2.19759981, 5.361935 ] ]

agm002216759

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[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]

[ "U", "U", "Hg" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 5.4365745, -0.00897384, -0.0654435 ], [ -0.00897384, 5.4371285, -0.06345508 ], [ -0.06544372, -0.06345529, 5.516556 ] ]

-22.425014

[ 0, 0, 0 ]

[ [ 0.00367603, 0.00356434, 0.0079139 ], [ -0.00367603, -0.00356434, -0.0079139 ], [ 0, 0, 0 ] ]

-0.000143

6.401185

pbe

true

de27e30c273c3f9608eb1879c697547d_12_U2Hg1

[ "Ba", "Ru", "Y" ]

20

A3BC

BaRuY3

Ba4 Y12 Ru4

3

[ 1, 1, 1 ]

3

[ [ 0, 7.39319506, 7.39319506 ], [ 7.39319506, 0, 7.39319506 ], [ 7.39319506, 7.39319506, 0 ] ]

agm003151754

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[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Ru", "Ru", "Ru", "Ru", "Ba", "Ba", "Ba", "Ba" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 1.9456168, 0, 0 ], [ 0, 1.9456168, 0 ], [ 0, 0, 1.9456168 ] ]

-120.63637

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00328504, 0, 0 ], [ 0.00328504, 0, 0 ], [ 0, 0, 0.00328504 ], [ -0.00328504, 0, 0 ], [ 0, -0.00328504, 0 ], [ 0, -0.00328504, 0 ], [ 0, 0.00328504, 0 ], [ 0, 0, -0.00328504 ], [ 0, 0.00328504, 0 ], [ -0.00328504, 0, 0 ], [ 0, 0, 0.00328504 ], [ 0, 0, -0.00328504 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000005

17.851788

pbe

true

3a00cb4ef7790a3a298bef44379dd21a_227_Ba4Y12Ru4

[ "Ca", "Ni", "Tc" ]

8

A2BC

Ca2NiTc

Ca4 Tc2 Ni2

3

[ 1, 1, 1 ]

3

[ [ 7.81431229, 0, 0 ], [ 0, 7.81431229, 0 ], [ 3.90715614, 3.90715614, 2.85103255 ] ]

agm002810509

[ [ 3.907156145, 3.907156145, 0 ], [ 3.9071561425, 7.8143122875, 1.425516275 ], [ 5.579096008283055, 1.95357807125, 0.7127581375 ], [ 2.235216279216946, 5.860734216250001, 0.7127581375 ], [ 5.86073421375, 6.142372421716946, 2.1382744125000004 ], [ 9.76789035875, 9.486252150783054, 2.1382744125000004 ], [ 0, 0, 0 ], [ 7.8143122875, 3.9071561425, 1.425516275 ] ]

[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}]

[ "Ni", "Ni", "Ca", "Ca", "Ca", "Ca", "Tc", "Tc" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -0.7559839, 0, 0 ], [ 0, -0.7559839, 0 ], [ 0, 0, 0.43551517 ] ]

-34.130429

[ 0.389, 0.388, -0.034, -0.034, -0.033, -0.035, 1.93, 1.929 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.01050343, 0, 0 ], [ 0.01050343, 0, 0 ], [ 0, 0.01050343, 0 ], [ 0, -0.01050343, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

4.791798

7.574278

pbe

true

25ef28a4880df7983b2ec5978b4d0977_122_Ca4Tc2Ni2

[ "Cd", "O", "Tl" ]

5

A3BC

CdO3Tl

Tl1 Cd1 O3

3

[ 1, 1, 1 ]

3

[ [ 4.16859703, 0, 0 ], [ 0, 4.16859703, 0 ], [ 0, 0, 4.16859703 ] ]

agm002557839

[ [ 0, 0, 0 ], [ 0, 2.084298515, 0 ], [ 0, 0, 2.084298515 ], [ 2.084298515, 0, 0 ], [ 2.084298515, 2.084298515, 2.084298515 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}]

[ "Tl", "O", "O", "O", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 48.101368, 0, 0 ], [ 0, 48.101368, 0 ], [ 0, 0, 48.101368 ] ]

-18.451756

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

1.064884

pbe

true

af56b3220cf0b7117eb874f8475472a4_221_Tl1Cd1O3

[ "B", "O", "P", "Ta" ]

5

A2BCD

BO2PTa

Ta1 B1 P1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.52315277, 0, 0 ], [ 0, 3.52315277, 0 ], [ 0, 0, 4.17123314 ] ]

agm001752284

[ [ 0, 0, 2.08561657 ], [ 0, 0, 0 ], [ 0, 1.761576385, 0 ], [ 1.761576385, 0, 0 ], [ 1.761576385, 1.761576385, 2.08561657 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "P", "B", "O", "O", "Ta" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.20164004, 0, 0 ], [ 0, 0.20164004, 0 ], [ 0, 0, 0.8917761 ] ]

-34.461436

[ 0, 0, 0, 0, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.001104

2.644332

pbe

true

efc9fe5a5003c5296f615adc0d5a7996_123_Ta1B1P1O2

[ "Nd", "Pr" ]

12

A5B

NdPr5

Pr10 Nd2

2

[ 1, 1, 1 ]

3

[ [ 5.26922031, -0.00014712, 0 ], [ 0.00019094, 7.39667821, 0 ], [ 0, 0, 11.10680365 ] ]

agm005545603

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[{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}]

[ "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Nd", "Nd" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ 1.3166797, -0.0000022, 0 ], [ -0.0000022, 1.3387377, 0 ], [ 0, 0, 1.399824 ] ]

-57.200356

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 1e-7, 0.00386171, 0 ], [ -1e-7, -0.00386171, 0 ], [ -1e-8, -0.00028882, 0.00153296 ], [ 1e-8, 0.00028882, 0.00153296 ], [ 1e-8, 0.00028882, -0.00153296 ], [ -1e-8, -0.00028882, -0.00153296 ], [ 2e-8, 0.00068465, -0.00073876 ], [ -2e-8, -0.00068465, -0.00073876 ], [ -2e-8, -0.00068465, 0.00073876 ], [ 2e-8, 0.00068465, 0.00073876 ], [ -3e-8, -0.00102148, 0 ], [ 3e-8, 0.00102148, 0 ] ]

-0

19.836353

pbe

true

661359a9c39020d77cd85a19a8fa27e2_59_Pr10Nd2

[ "Ag", "Al", "Li", "Ti" ]

8

A4B2CD

Ag4Al2LiTi

Ag4 Al2 Li1 Ti1

4

[ 1, 1, 1 ]

3

[ [ 4.533081722, 0, 0 ], [ 0, 4.533081722, 0 ], [ 0, 0, 6.371611814 ] ]

oqmd-9835760

[ [ 2.26654, 0, 1.63143 ], [ 0, 2.26654, 1.63143 ], [ 2.26654, 0, 4.74018 ], [ 0, 2.26654, 4.74018 ], [ 0, 0, 0 ], [ 2.26654, 2.26654, 3.18581 ], [ 0, 0, 3.18581 ], [ 2.26654, 2.26654, 0 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Ag", "Ag", "Ag", "Ag", "Al", "Al", "Li", "Ti" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 7.00548368, 0, 0 ], [ 0, 7.00548368, 0 ], [ 0, 0, 5.04080542 ] ]

-29.8364

[ 0.001, 0, 0.001, 0, -0.001, -0.001, -0.001, 0.06 ]

[ [ 0, 0, -0.076052 ], [ 0, 0, -0.076052 ], [ 0, 0, 0.076052 ], [ 0, 0, 0.076052 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.074668

null

pbe

false

be1ea2b3abf4cdd85f2e16150bcd08f9_123_Li1Ti1Al2Ag4

[ "B", "Cl", "I" ]

8

A2BC

BClI2

B1 Cl1 I2

3

[ 1, 1, 1 ]

3

[ [ 7.026765302, 0, 0 ], [ 0, 8.282206204, 0 ], [ -3.44925225, 0, 6.13679634 ] ]

oqmd-6749993

[ [ 3.63107, 0, 2.04329 ], [ 0.0983800000000004, 4.141099999999999, 4.002370000000001 ], [ 5.371730000000001, 0, 2.01918 ], [ 0.9629700000000004, 4.141099999999999, 2.49197 ], [ 2.52939, 0, 0.21517000000000003 ], [ 2.5838500000000004, 0, 3.9036300000000006 ], [ -2.0355399999999997, 4.141099999999999, 4.02076 ], [ 1.1682200000000005, 4.141099999999999, 5.850810000000001 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}]

[ "B", "B", "Cl", "Cl", "I", "I", "I", "I" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 0.74061493, 0, -0.09178583 ], [ 0, 1.02477086, 0 ], [ -0.09178583, 0, 0.56732875 ] ]

-25.9881

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.003354, 0, -0.010609 ], [ 0.018367, 0, -0.007939 ], [ -0.045703, 0, -0.007782 ], [ -0.02702, 0, 0.037358 ], [ 0.001183, 0, 0.064784 ], [ 0.02423, 0, -0.047285 ], [ 0.055299, 0, 0.019211 ], [ -0.029711, 0, -0.047737 ] ]

null

pbe

false

ba05a5f013dd2ef1cf992d3c713ea59b_6_B2I4Cl2

[ "Cs", "Hg", "S", "Tm" ]

24

A3BCD

CsHgS3Tm

Cs1 Hg1 S3 Tm1

4

[ 1, 1, 1 ]

3

[ [ 10.666023988, 0, 0 ], [ 0, 4.111577841, 0 ], [ 0, 0, 15.740385453 ] ]

oqmd-7849938

[ [ 8.0162, 1.02789, 0.20431 ], [ 2.68319, 1.02789, 7.66588 ], [ 7.98284, 3.08368, 8.0745 ], [ 2.64983, 3.08368, 15.53607 ], [ 2.6634, 1.02789, 3.1071700000000004 ], [ 7.99642, 1.02789, 4.76302 ], [ 2.66961, 3.08368, 10.97736 ], [ 8.00262, 3.08368, 12.63321 ], [ 4.94317, 1.02789, 2.11663 ], [ 0.37509, 1.02789, 2.13891 ], [ 7.99828, 3.08368, 3.08033 ], [ 2.66527, 3.08368, 4.78986 ], [ 5.70811, 1.02789, 5.73128 ], [ 10.27619, 1.02789, 5.753559999999999 ], [ 0.38984, 3.08368, 9.98682 ], [ 4.95792, 3.08368, 10.0091 ], [ 8.00076, 1.02789, 10.95052 ], [ 2.66775, 1.02789, 12.66005 ], [ 10.29093, 3.08368, 13.60147 ], [ 5.72285, 3.08368, 13.62375 ], [ 5.33048, 3.08368, 3.922730000000001 ], [ 10.6635, 3.08368, 3.94746 ], [ 0.002530000000000001, 1.02789, 11.79292 ], [ 5.33554, 1.02789, 11.81765 ] ]

[{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "Cs", "Cs", "Cs", "Cs", "Hg", "Hg", "Hg", "Hg", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Tm", "Tm", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 1.81743529, 0, 0 ], [ 0, 3.24771737, 0 ], [ 0, 0, 3.62396632 ] ]

-102.478

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.002147, 0, 0.006125 ], [ -0.002147, 0, -0.006125 ], [ 0.002147, 0, 0.006125 ], [ 0.002147, 0, -0.006125 ], [ 0.001216, 0, -0.021341 ], [ 0.001216, 0, 0.021341 ], [ -0.001216, 0, -0.021341 ], [ -0.001216, 0, 0.021341 ], [ -0.018799, 0, 0.013411 ], [ 0.025992, 0, 0.005177 ], [ -0.000819, 0, 0.029747 ], [ -0.000819, 0, -0.029747 ], [ 0.025992, 0, -0.005177 ], [ -0.018799, 0, -0.013411 ], [ 0.018799, 0, 0.013411 ], [ -0.025992, 0, 0.005177 ], [ 0.000819, 0, 0.029747 ], [ 0.000819, 0, -0.029747 ], [ -0.025992, 0, -0.005177 ], [ 0.018799, 0, -0.013411 ], [ 0.000515, 0, 0.006807 ], [ 0.000515, 0, -0.006807 ], [ -0.000515, 0, 0.006807 ], [ -0.000515, 0, -0.006807 ] ]

0.003034

null

pbe

true

8142ea0c4ef6119d282c6fc686504a6b_62_Cs4Tm4Hg4S12

[ "Hf", "N", "Na", "O" ]

8

ABCD

HfNNaO

Hf1 N1 Na1 O1

4

[ 1, 1, 1 ]

3

[ [ 3.332414522, 0, 0 ], [ 0, 3.332414522, 0 ], [ 0, 0, 8.231880294 ] ]

oqmd-7059744

[ [ 0, 1.66621, 1.28601 ], [ 1.66621, 0, 6.94587 ], [ 1.66621, 0, 2.34868 ], [ 0, 1.66621, 5.8832 ], [ 0, 0, 4.11594 ], [ 1.66621, 1.66621, 4.11594 ], [ 0, 0, 0 ], [ 1.66621, 1.66621, 0 ] ]

[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Hf", "Hf", "N", "N", "Na", "Na", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 33.80594478, 0, 0 ], [ 0, 33.80594478, 0 ], [ 0, 0, 32.2280586 ] ]

-59.1917

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.019305 ], [ 0, 0, -0.019305 ], [ 0, 0, 0.024645 ], [ 0, 0, -0.024645 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000995

null

pbe

true

327b6efde2dea52ae2285047bdf63a0b_129_Na2Hf2N2O2

[ "Be", "Pd", "Pm" ]

3

ABC

BePdPm

Be1 Pd1 Pm1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.212645425, 3.212645425 ], [ 3.212645425, 0, 3.212645425 ], [ 3.212645425, 3.212645425, 0 ] ]

oqmd-4963976

[ [ 3.2126499999999982, 3.2126499999999982, 3.2126499999999982 ], [ 1.6063199999999986, 1.6063199999999986, 1.6063199999999986 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]

[ "Be", "Pd", "Pm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 10.1231533, 0, 0 ], [ 0, 10.1231533, 0 ], [ 0, 0, 10.1231533 ] ]

-13.9795

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002391

null

pbe

true

848c1df125b6102f83ac7fcf96e9a658_216_Pm1Be1Pd1

[ "Ca", "Nb", "W" ]

3

ABC

CaNbW

Ca1 Nb1 W1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.332496, 3.332496 ], [ 3.332496, 0, 3.332496 ], [ 3.332496, 3.332496, 0 ] ]

oqmd-3684539

[ [ 1.6662500000000002, 1.6662500000000002, 1.6662500000000002 ], [ 4.998739999999999, 4.998739999999999, 4.998739999999999 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]

[ "Ca", "Nb", "W" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -43.195, 0, 0 ], [ 0, -43.195, 0 ], [ 0, 0, -43.195 ] ]

-21.1786

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.009798

null

pbe

false

d3bb74e08e64152289f3c46eff4ba187_216_Ca1Nb1W1

[ "Ag", "Cu" ]

6

AB

AgCu

Ag1 Cu1

2

[ 1, 1, 1 ]

3

[ [ 2.784694394, 0, 0 ], [ 0, 3.801188526, 0 ], [ 0, 0, 8.368069663 ] ]

oqmd-9976968

[ [ 1.39235, 0, 1.2641700000000002 ], [ 0, 1.90059, 2.85151 ], [ 0, 1.90059, 5.64403 ], [ 1.39235, 0, 4.26119 ], [ 1.39235, 0, 7.00122 ], [ 0, 1.90059, 8.26612 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]

[ "Ag", "Ag", "Ag", "Cu", "Cu", "Cu" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 31.56788676, 0, 0 ], [ 0, 22.50506238, 0 ], [ 0, 0, 35.36392292 ] ]

-19.0357

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.009661 ], [ 0, 0, 0.006888 ], [ 0, 0, 0.006424 ], [ 0, 0, -0.004178 ], [ 0, 0, 0.043414 ], [ 0, 0, -0.042886 ] ]

null

pbe

true

ff499888e1fe1048865411c37e4f8948_25_Cu3Ag3

[ "In", "Mo", "Sr" ]

4

A2BC

InMoSr2

In1 Mo1 Sr2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.766156585, 3.766156585 ], [ 3.766156585, 0, 3.766156585 ], [ 3.766156585, 3.766156585, 0 ] ]

oqmd-5089028

[ [ 3.766160000000002, 3.766160000000002, 3.766160000000002 ], [ 1.8830799999999972, 1.8830799999999972, 1.8830799999999972 ], [ 0, 0, 0 ], [ 5.649230000000004, 5.649230000000004, 5.649230000000004 ] ]

[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]

[ "In", "Mo", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 41.99554628, 0, 0 ], [ 0, 41.99554628, 0 ], [ 0, 0, 41.99554628 ] ]

-14.4926

[ -0.058, 2.836, 0.139, 0.043 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.99158

null

pbe

true

793aca02576326dce293d53a39622933_216_Sr2In1Mo1

[ "Br", "Ga", "I", "Pt" ]

11

A6B2C2D

Br2Ga2I6Pt

Br2 Ga2 I6 Pt1

4

[ 1, 1, 1 ]

3

[ [ 6.898557413, -4.669701039, 0 ], [ 6.898557413, 4.669701039, 0 ], [ -0.992026281, 0, 8.025574208 ] ]

oqmd-6127845

[ [ 4.97588, 1.796084790374088e-17, 2.34806 ], [ 7.829209999999999, 3.1582616126488076e-17, 5.677510000000001 ], [ 2.6859700000000006, 1.167237995253391e-18, 2.6789900000000006 ], [ 10.11912, 9.968505799264152e-17, 5.34659 ], [ 8.321090000000002, -2.8224800000000005, 1.21165 ], [ 8.321090000000002, 2.8224800000000005, 1.21165 ], [ 10.91269, 4.801529074482048e-17, 2.9455700000000005 ], [ 1.8924000000000003, 3.424906741524467e-17, 5.08001 ], [ 4.484, -2.82248, 6.81392 ], [ 4.484, 2.82248, 6.81392 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]

[ "Br", "Br", "Ga", "Ga", "I", "I", "I", "I", "I", "I", "Pt" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.18181818181818185, 0.5454545454545454, 0.09090909090909093 ]

[ [ 0.44529648, 0, 0.11881663 ], [ 0, 1.06392372, 0 ], [ 0.11881663, 0, 1.50256465 ] ]

-29.9428

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.003801, 0, -0.011523 ], [ -0.003801, 0, 0.011523 ], [ 0.004498, 0, 0.017897 ], [ -0.004498, 0, -0.017897 ], [ 0.003718, 0.03157, -0.011456 ], [ 0.003718, -0.03157, -0.011456 ], [ -0.001934, 0, -0.016413 ], [ 0.001934, 0, 0.016413 ], [ -0.003718, 0.03157, 0.011456 ], [ -0.003718, -0.03157, 0.011456 ], [ 0, 0, 0 ] ]

0.003211

null

pbe

true

172f9ea86d6c4d19747ee7fd1a4f27bf_12_Ga2Pt1I6Br2

[ "Na", "Tc", "Zn" ]

4

A2BC

Na2TcZn

Na2 Tc1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.373524, 3.373524 ], [ 3.373524, 0, 3.373524 ], [ 3.373524, 3.373524, 0 ] ]

oqmd-2361819

[ [ 0, 0, 0 ], [ 5.060279999999999, 5.060279999999999, 5.060279999999999 ], [ 1.6867600000000018, 1.6867600000000018, 1.6867600000000018 ], [ 3.3735200000000036, 3.3735200000000036, 3.3735200000000036 ] ]

[{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Na", "Na", "Tc", "Zn" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 7.17449, 0, 0 ], [ 0, 7.17449, 0 ], [ 0, 0, 7.17449 ] ]

-11.2337

[ -0.007, -0.02, 2.266, -0.065 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.36536

null

pbe

true

012ce858951ee7d8019c341a8cbb12a0_216_Na2Zn1Tc1

[ "Au", "Dy", "Pb", "Se" ]

24

A3BCD

AuDyPbSe3

Au1 Dy1 Pb1 Se3

4

[ 1, 1, 1 ]

3

[ [ 4.177777, 0, 0 ], [ 0, 11.467101, 0 ], [ 0, 0, 12.673324 ] ]

oqmd-4713572

[ [ 1.0444400000000018, 8.388749999999996, 2.548699999999999 ], [ 3.1333400000000022, 2.655200000000001, 3.78797 ], [ 1.0444400000000018, 8.8119, 8.885360000000002 ], [ 3.1333400000000022, 3.078339999999999, 10.124619999999997 ], [ 3.1333400000000022, 7.789099999999998, 0.07379999999999998 ], [ 1.0444400000000018, 2.055559999999997, 6.262859999999998 ], [ 3.1333400000000022, 9.411540000000004, 6.410470000000004 ], [ 1.0444400000000018, 3.678000000000005, 12.599520000000002 ], [ 3.1333400000000022, 11.102489999999998, 2.6140299999999983 ], [ 1.0444400000000018, 5.368949999999997, 3.722630000000005 ], [ 3.1333400000000022, 6.098159999999999, 8.950679999999995 ], [ 1.0444400000000018, 0.3646100000000004, 10.059300000000002 ], [ 1.0444400000000018, 9.759739999999995, 0.4232799999999995 ], [ 3.1333400000000022, 5.171980000000005, 1.379939999999996 ], [ 1.0444400000000018, 2.015150000000005, 2.374440000000003 ], [ 3.1333400000000022, 7.748709999999995, 3.9622199999999994 ], [ 1.0444400000000018, 10.90553, 4.9567199999999945 ], [ 3.1333400000000022, 4.0261799999999965, 5.913379999999995 ], [ 1.0444400000000018, 7.440920000000005, 6.759950000000006 ], [ 3.1333400000000022, 0.56157, 7.716590000000004 ], [ 1.0444400000000018, 3.7184000000000017, 8.711110000000001 ], [ 3.1333400000000022, 9.451949999999997, 10.298880000000004 ], [ 1.0444400000000018, 6.295119999999996, 11.293379999999996 ], [ 3.1333400000000022, 1.707360000000003, 12.250039999999997 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Au", "Au", "Au", "Au", "Dy", "Dy", "Dy", "Dy", "Pb", "Pb", "Pb", "Pb", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 5.2423, 0, 0 ], [ 0, 6.15037, 0 ], [ 0, 0, 16.15509 ] ]

-109.625

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.004288, -0.004781 ], [ 0, -0.004288, 0.004781 ], [ 0, 0.004288, -0.004781 ], [ 0, 0.004288, 0.004781 ], [ 0, -0.007751, 0.00771 ], [ 0, -0.007751, -0.00771 ], [ 0, 0.007751, 0.00771 ], [ 0, 0.007751, -0.00771 ], [ 0, -0.026792, 0.009924 ], [ 0, -0.026792, -0.009924 ], [ 0, 0.026792, 0.009924 ], [ 0, 0.026792, -0.009924 ], [ 0, -0.00678, 0.010812 ], [ 0, -0.022201, -0.002968 ], [ 0, -0.006942, 0.011268 ], [ 0, -0.006942, -0.011268 ], [ 0, -0.022201, 0.002968 ], [ 0, -0.00678, -0.010812 ], [ 0, 0.00678, 0.010812 ], [ 0, 0.022201, -0.002968 ], [ 0, 0.006942, 0.011268 ], [ 0, 0.006942, -0.011268 ], [ 0, 0.022201, 0.002968 ], [ 0, 0.00678, -0.010812 ] ]

0.009495

null

pbe

true

256a92af0080e336b11d3e912c5178fb_62_Dy4Pb4Au4Se12

[ "Cu", "Hg", "Nb", "Zn" ]

4

ABCD

CuHgNbZn

Cu1 Hg1 Nb1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.219262, 3.219262 ], [ 3.219262, 0, 3.219262 ], [ 3.219262, 3.219262, 0 ] ]

oqmd-2607549

[ [ 4.828899999999999, 4.828899999999999, 4.828899999999999 ], [ 1.609630000000001, 1.609630000000001, 1.609630000000001 ], [ 3.219260000000002, 3.219260000000002, 3.219260000000002 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Cu", "Hg", "Nb", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.12799, 0, 0 ], [ 0, 11.12799, 0 ], [ 0, 0, 11.12799 ] ]

-14.0391

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.039474

null

pbe

true

ef700c0b02d542ce428278cf0b35dd17_216_Nb1Zn1Cu1Hg1

[ "Ge", "Nb", "O", "P" ]

8

ABCD

GeNbOP

Ge1 Nb1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 3.298769236, 0, 0 ], [ 0, 5.911112835, 0 ], [ 0, 0, 7.271121352 ] ]

oqmd-5169107

[ [ 0, 4.753889999999998, 0.5693499999999998 ], [ 0, 1.1572299999999978, 4.2049100000000035 ], [ 1.6493800000000012, 2.5986800000000017, 0.05021999999999998 ], [ 1.6493800000000012, 3.31244, 3.685779999999997 ], [ 1.6493800000000012, 2.3288299999999995, 1.906279999999998 ], [ 1.6493800000000012, 3.582290000000002, 5.54184 ], [ 0, 5.078630000000002, 2.956560000000004 ], [ 0, 0.8324899999999994, 6.592119999999998 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Ge", "Ge", "Nb", "Nb", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 18.32978722, 0, 0 ], [ 0, 20.21875328, 0 ], [ 0, 0, 29.32956512 ] ]

-57.3744

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.010491, 0.000397 ], [ 0, 0.010491, 0.000397 ], [ 0, 0.023791, 0.03016 ], [ 0, -0.023791, 0.03016 ], [ 0, -0.050418, -0.010072 ], [ 0, 0.050418, -0.010072 ], [ 0, -0.039848, -0.020485 ], [ 0, 0.039848, -0.020485 ] ]

0.002102

null

pbe

true

8047f56a1c4b8c67a3b5d794a0ba551c_26_Nb2Ge2P2O2

[ "Br", "N", "Pr" ]

12

A3B2C

Br3NPr2

Br3 N1 Pr2

3

[ 1, 1, 1 ]

3

[ [ 9.192319419, -2.047926091, 0 ], [ 9.192319419, 2.047926091, 0 ], [ -6.520369639, 0, 9.886696476 ] ]

oqmd-7784708

[ [ 12.1901, 3.55766888333457e-17, 0.09178 ], [ -0.86373, 4.039335817826112e-18, 2.43443 ], [ 11.87212, 9.94447995792928e-17, 3.757979999999999 ], [ -0.007849999999999278, 2.1498334137591065e-17, 6.1287199999999995 ], [ 12.727999999999998, 9.937917973380203e-17, 7.45226 ], [ -0.3258299999999998, 2.3204212438720292e-17, 9.79492 ], [ 5.56471, -5.9206422757775674e-18, 3.4328999999999996 ], [ 6.299559999999999, -4.3660326429248075e-17, 6.4538 ], [ 14.48079, 5.509409866655679e-17, 2.11324 ], [ 7.653619999999999, 1.0932410542261577e-16, 4.52437 ], [ 4.21065, 9.302414179538838e-18, 5.36232 ], [ -2.6165200000000004, 6.691053461628e-18, 7.77345 ] ]

[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]

[ "Br", "Br", "Br", "Br", "Br", "Br", "N", "N", "Pr", "Pr", "Pr", "Pr" ]

2024-11-01 00:00:00

[ 0.5, 0.16666666666666666, 0.3333333333333333 ]

[ [ 4.00143724, 0, 0.1500361 ], [ 0, 3.80455766, 0 ], [ 0.1500361, 0, 4.62017083 ] ]

-67.2776

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.031143, 0, 0.011517 ], [ 0.032373, 0, -0.033002 ], [ -0.038963, 0, -0.014174 ], [ 0.038963, 0, 0.014174 ], [ -0.032373, 0, 0.033002 ], [ 0.031143, 0, -0.011517 ], [ -0.005522, 0, -0.012851 ], [ 0.005522, 0, 0.012851 ], [ -0.010831, 0, -0.029929 ], [ 0.053697, 0, -0.008873 ], [ -0.053697, 0, 0.008873 ], [ 0.010831, 0, 0.029929 ] ]

-0.005396

null

pbe

true

ca3d2f75c983b82a7b6e65e76355f6e4_12_Pr4Br6N2

[ "Cr", "Mn", "Rb", "S" ]

11

A7B2CD

Cr2MnRbS7

Cr2 Mn1 Rb1 S7

4

[ 1, 1, 1 ]

3

[ [ 4.339326132, -4.775974551, 0 ], [ 4.339326132, 4.775974551, 0 ], [ -0.951854866, 0, 6.487237343 ] ]

oqmd-9143571

[ [ 1.5920300000000005, 1.3520100000000002, 0.42415 ], [ 6.13477, 1.3520100000000002, 6.06309 ], [ 4.33933, 0.04960000000000029, 0 ], [ 3.8634, 3.76433, 3.24362 ], [ 4.33933, 4.68702, 0 ], [ 5.69643, 1.63243, 1.17184 ], [ 5.31464, -1.6623100000000006, 1.41453 ], [ 2.82408, 0.25454000000000016, 1.77182 ], [ 4.90272, 0.25453999999999977, 4.71542 ], [ 2.412149999999999, -1.6623099999999995, 5.07271 ], [ 2.0303699999999996, 1.63243, 5.31539 ] ]

[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Cr", "Cr", "Mn", "Rb", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.09090909090909093, 0.09090909090909093, 0.6363636363636364 ]

[ [ 5.26286893, 0, 1.19392883 ], [ 0, 3.5192916, 0 ], [ 1.19392883, 0, 3.08519506 ] ]

-63.8548

[ 1.463, 1.436, 3.228, 0.002, -0.061, -0.041, -0.085, -0.056, -0.069, -0.086, -0.039 ]

[ [ 0.063283, 0.152193, -0.027742 ], [ -0.063283, 0.152193, 0.027742 ], [ 0, -0.000505, 0 ], [ 0, -0.002255, 0 ], [ 0, -0.107573, 0 ], [ 0.083917, -0.029971, -0.055679 ], [ -0.005866, -0.079958, -0.048448 ], [ 0.023006, 0.012902, -0.011793 ], [ -0.023006, 0.012902, 0.011793 ], [ 0.005866, -0.079958, 0.048448 ], [ -0.083917, -0.029971, 0.055679 ] ]

5.99274

null

pbe

false

68a20538ed05d4fd62c1fcda7249a7a6_5_Rb1Mn1Cr2S7

[ "Fe", "Ge", "Li", "Ru" ]

4

ABCD

FeGeLiRu

Fe1 Ge1 Li1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.925104, 2.925104 ], [ 2.925104, 0, 2.925104 ], [ 2.925104, 2.925104, 0 ] ]

oqmd-2633747

[ [ 4.387649999999999, 4.387649999999999, 4.387649999999999 ], [ 0, 0, 0 ], [ 2.925100000000001, 2.925100000000001, 2.925100000000001 ], [ 1.4625499999999976, 1.4625499999999976, 1.4625499999999976 ] ]

[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]

[ "Fe", "Ge", "Li", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.49052, 0, 0 ], [ 0, 2.49052, 0 ], [ 0, 0, 2.49052 ] ]

-24.3915

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.29383

null

pbe

false

4605bf4c83d2a93b1d8e7b34ede62861_216_Li1Fe1Ge1Ru1

[ "Ba", "Cu", "Dy", "Te" ]

24

A3BCD

BaCuDyTe3

Ba1 Cu1 Dy1 Te3

4

[ 1, 1, 1 ]

3

[ [ 11.417352025, 0, 0 ], [ 0, 4.436063232, 0 ], [ 0, 0, 14.892468809 ] ]

oqmd-8707023

[ [ 2.89898, 1.10902, 0.00706 ], [ 8.60766, 1.10902, 7.439169999999999 ], [ 2.8096899999999994, 3.32705, 7.453299999999999 ], [ 8.51837, 3.32705, 14.88541 ], [ 2.87345, 3.32705, 3.2242399999999996 ], [ 8.58213, 3.32705, 4.222 ], [ 2.83523, 1.10902, 10.67047 ], [ 8.5439, 1.10902, 11.668229999999998 ], [ 0.04336999999999999, 1.10902, 3.70582 ], [ 5.75205, 1.10902, 3.7404199999999994 ], [ 5.66531, 3.32705, 11.152049999999996 ], [ 11.373979999999998, 3.32705, 11.18665 ], [ 0.7172600000000001, 3.32705, 1.6614299999999995 ], [ 5.058620000000001, 3.32705, 1.6940399999999995 ], [ 8.59727, 1.10902, 2.68391 ], [ 2.88859, 1.10902, 4.76233 ], [ 10.7673, 3.32705, 5.7522 ], [ 6.425939999999999, 3.32705, 5.78481 ], [ 4.99142, 1.10902, 9.10766 ], [ 0.65006, 1.10902, 9.140269999999996 ], [ 8.52876, 3.32705, 10.13014 ], [ 2.82008, 3.32705, 12.20856 ], [ 6.35873, 1.10902, 13.19843 ], [ 10.70009, 1.10902, 13.231039999999998 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Ba", "Ba", "Ba", "Ba", "Cu", "Cu", "Cu", "Cu", "Dy", "Dy", "Dy", "Dy", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 5.34482816, 0, 0 ], [ 0, 4.96300043, 0 ], [ 0, 0, 6.03992572 ] ]

-108.546

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.002873, 0, 0.003266 ], [ -0.002873, 0, -0.003266 ], [ 0.002873, 0, 0.003266 ], [ 0.002873, 0, -0.003266 ], [ -0.019496, 0, 0.006608 ], [ -0.019496, 0, -0.006608 ], [ 0.019496, 0, 0.006608 ], [ 0.019496, 0, -0.006608 ], [ -0.000757, 0, 0.009244 ], [ -0.000757, 0, -0.009244 ], [ 0.000757, 0, 0.009244 ], [ 0.000757, 0, -0.009244 ], [ 0.021892, 0, 0.020753 ], [ -0.027478, 0, 0.016293 ], [ 0.001885, 0, -0.005909 ], [ 0.001885, 0, 0.005909 ], [ -0.027478, 0, -0.016293 ], [ 0.021892, 0, -0.020753 ], [ -0.021892, 0, 0.020753 ], [ 0.027478, 0, 0.016293 ], [ -0.001885, 0, -0.005909 ], [ -0.001885, 0, 0.005909 ], [ 0.027478, 0, -0.016293 ], [ -0.021892, 0, -0.020753 ] ]

0.008355

null

pbe

true

965a8f7a613175daa97a1c63d169a842_62_Ba4Dy4Cu4Te12

[ "B", "Pm", "Rh" ]

6

A3B2C

B2PmRh3

B2 Pm1 Rh3

3

[ 1, 1, 1 ]

3

[ [ 2.734914494, -4.735824541, 0 ], [ 2.734914494, 4.735824541, 0 ], [ 0, 0, 3.144706215 ] ]

oqmd-9411876

[ [ 2.73491, -1.57773, 0 ], [ 2.73491, 1.5777300000000003, 0 ], [ 0, 0, 0 ], [ 1.3674579678989207, -2.367913518820856, 1.57235 ], [ 1.3674579678989212, 2.367913518820856, 1.57235 ], [ 2.73491, 6.256799400810224e-17, 1.57235 ] ]

[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]

[ "B", "B", "Pm", "Rh", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

[ [ 5.98837946, 0, 0 ], [ 0, 6.55054394, 0 ], [ 0, 0, 12.30893761 ] ]

-43.9835

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.004874, 0 ], [ 0, 0.004874, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.008028

null

pbe

false

16a69fd42383d8121efbdb3d6e1ddea7_191_Pm1B2Rh3

[ "Dy", "Lu", "Ni", "Te", "Y" ]

11

A4B2C2D2E

Dy2LuNi2Te2Y4

Dy2 Lu1 Ni2 Te2 Y4

5

[ 1, 1, 1 ]

3

[ [ -1.923223639, 7.810437547, 4.810222149 ], [ 1.923223639, -7.810437547, 4.810222149 ], [ 1.923223639, 7.810437547, -4.810222149 ] ]

oqmd-6242440

[ [ 1.92322, -5.74116, 3.80147 ], [ 1.92322, 5.74116, 3.80147 ], [ 7.843551858369023e-18, 1.4341344511080135e-16, 4.58629 ], [ -3.748498399847138e-19, 3.734, 3.8892699999999993 ], [ 1.92322, 4.076440000000001, -0.9209500000000004 ], [ 9.988371012378049e-18, 6.74921299186819e-18, 1.3626 ], [ -2.268956655723843e-17, 7.81044, 2.30755 ], [ 3.11886101168392e-17, 4.94107, 0.93528 ], [ 1.9232199999999997, -2.268759999999999, 2.379319999999999 ], [ 1.92322, 2.26876, 2.37932 ], [ 1.5400075006662855e-16, 10.67981, 0.9352799999999994 ] ]

[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Dy", "Dy", "Lu", "Ni", "Ni", "Te", "Te", "Y", "Y", "Y", "Y" ]

2024-11-01 00:00:00

[ 0.18181818181818185, 0.09090909090909093, 0.18181818181818185, 0.18181818181818185, 0.3636363636363637 ]

[ [ 3.07353941, 0, 0 ], [ 0, 3.43687506, 0 ], [ 0, 0, 1.49564058 ] ]

-64.3346

[ 0.001, 0.001, 0.001, 0, 0, 0, 0, 0.001, 0, 0, 0.001 ]

[ [ 0, -0.044053, 0.00369 ], [ 0, 0.044053, 0.00369 ], [ 0, 0, 0.007044 ], [ 0, -0.046655, -0.026589 ], [ 0, 0.046655, -0.026589 ], [ 0, 0, -0.062508 ], [ 0, 0, -0.00455 ], [ 0, -0.038068, 0.007415 ], [ 0, 0.004052, 0.04549 ], [ 0, -0.004052, 0.04549 ], [ 0, 0.038068, 0.007415 ] ]

0.011321

null

pbe

true

d59449e5e76b470906d0f026cca125a4_44_Dy2Y4Lu1Ni2Te2

[ "Sm", "Sn", "Zr" ]

11

A6B4C

SmSn4Zr6

Sm1 Sn4 Zr6

3

[ 1, 1, 1 ]

3

[ [ 3.054995509, 1.763802479, 8.061417593 ], [ -3.054995509, 1.763802479, 8.061417593 ], [ 0, -3.527604959, 8.061417593 ] ]

oqmd-10002581

[ [ 0, 0, 0 ], [ -1.4670159771562e-17, 3.969157759661501e-17, 3.0108299999999995 ], [ -5.229147809850881e-17, -2.4669028429704764e-19, 8.04583 ], [ -1.607932577923345e-16, 1.4969673312112075e-16, 16.13842 ], [ -8.433940963962666e-17, 7.042367639743784e-17, 21.173419999999997 ], [ 6.14877678095537e-17, 1.7506800000000002, 10.600149999999998 ], [ 1.5161299999999998, 0.8753400000000002, 13.5841 ], [ -1.51613, 0.8753400000000002, 13.5841 ], [ 1.51613, -0.8753400000000001, 10.600149999999998 ], [ -1.51613, -0.8753400000000001, 10.60015 ], [ 6.460013172142794e-17, -1.75068, 13.5841 ] ]

[{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]

[ "Sm", "Sn", "Sn", "Sn", "Sn", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr" ]

2024-11-01 00:00:00

[ 0.09090909090909093, 0.3636363636363637, 0.5454545454545454 ]

[ [ 10.0900097, 0, 0 ], [ 0, 10.0900097, 0 ], [ 0, 0, 7.53997518 ] ]

-77.8542

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.045264 ], [ 0, 0, 0.037956 ], [ 0, 0, -0.037956 ], [ 0, 0, -0.045264 ], [ 0, -0.001288, 0.01258 ], [ -0.001116, -0.000644, -0.01258 ], [ 0.001116, -0.000644, -0.01258 ], [ -0.001116, 0.000644, 0.01258 ], [ 0.001116, 0.000644, 0.01258 ], [ 0, 0.001288, -0.01258 ] ]

0.006576

null

pbe

true

28635cf05a9adf46304090b38c27e9c1_166_Sm1Zr6Sn4

[ "Au", "In", "Pt", "Sc", "Tm" ]

9

A3B2C2DE

Au2In3PtScTm2

Au2 In3 Pt1 Sc1 Tm2

5

[ 1, 1, 1 ]

3

[ [ 3.811579631, 0, 0 ], [ 0, 6.648898664, 3.846472297 ], [ 0, -6.648898664, 3.846472297 ] ]

oqmd-6907149

[ [ 1.9057900000000003, 2.19353, 3.84327 ], [ 1.9057900000000003, -2.1935300000000004, 3.84327 ], [ 1.9057900000000003, 1.7214299999999998, 1.0293399999999997 ], [ 1.9057900000000003, -1.7214299999999998, 1.0293399999999997 ], [ 1.9057900000000003, 2.852647105863599e-17, 5.65624 ], [ 0, -2.1375969332717275e-19, 0.003609999999999999 ], [ 0, -1.8697711583827435e-16, 3.04144 ], [ 0, 4.003008175924805, 2.31579105525066 ], [ 0, -4.003008175924805, 2.31579105525066 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "Au", "Au", "In", "In", "In", "Pt", "Sc", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.1111111111111111, 0.2222222222222222 ]

[ [ -1.64527829, 0, 0 ], [ 0, 4.75790728, 0 ], [ 0, 0, 4.74480186 ] ]

-43.2313

[ 0, 0, 0, 0, 0, 0, -0.001, -0.001, -0.001 ]

[ [ 0, -0.011644, -0.008363 ], [ 0, 0.011644, -0.008363 ], [ 0, -0.019755, 0.015797 ], [ 0, 0.019755, 0.015797 ], [ 0, 0, -0.045928 ], [ 0, 0, 0.020916 ], [ 0, 0, 0.014919 ], [ 0, -0.003202, -0.002388 ], [ 0, 0.003202, -0.002388 ] ]

-0.011461

null

pbe

true

58bae99d11e68bddfd5cabe37fd5ba3a_38_Tm2Sc1In3Pt1Au2

[ "Hg", "P" ]

10

A4B

HgP4

Hg1 P4

2

[ 1, 1, 1 ]

3

[ [ 5.529113803, 0, 0 ], [ 0, 5.273201928, 0 ], [ -2.177449302, 0, 7.564742692 ] ]

oqmd-8881973

[ [ 0, 2.6366, 0 ], [ -1.0887242635649104, 0, 3.7823699999999993 ], [ 1.99581, 4.82007, 0.7059099999999999 ], [ 0.9749900000000002, 1.16157, 1.8052699999999997 ], [ 3.4654000000000003, 3.79817, 1.9771 ], [ 2.44458, 2.1834699999999994, 3.0764599999999995 ], [ 0.90708, 3.08973, 4.488289999999999 ], [ -0.11374000000000004, 1.47503, 5.5876399999999995 ], [ 2.3766799999999995, 4.11163, 5.759469999999999 ], [ 1.3558600000000007, 0.45313, 6.85883 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Hg", "Hg", "P", "P", "P", "P", "P", "P", "P", "P" ]

2024-11-01 00:00:00

[ 0.2, 0.8 ]

[ [ 2.69648177, 0, -0.1485496 ], [ 0, 3.33767238, 0 ], [ -0.1485496, 0, 2.27131276 ] ]

-43.2341

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.012926, -0.010414, 0.008944 ], [ 0.049748, -0.000384, 0.005132 ], [ -0.049748, -0.000384, -0.005132 ], [ -0.012926, -0.010414, -0.008944 ], [ 0.012926, 0.010414, 0.008944 ], [ 0.049748, 0.000384, 0.005132 ], [ -0.049748, 0.000384, -0.005132 ], [ -0.012926, 0.010414, -0.008944 ] ]

null

pbe

true

ab01c9740cba31fbc6b70a5d15514ef7_14_Hg2P8

[ "Ag", "I", "Se" ]

8

A6BC

AgI6Se

Ag1 I6 Se1

3

[ 1, 1, 1 ]

3

[ [ 0, 5.512789346, 5.512789346 ], [ 5.512789346, 0, 5.512789346 ], [ 5.512789346, 5.512789346, 0 ] ]

oqmd-8512277

[ [ 0, 0, 0 ], [ 0.03405000000000007, 2.756390000000001, 2.75639 ], [ 2.756390000000001, 0.03405000000000007, 2.75639 ], [ 2.75639, 2.75639, 5.47874 ], [ 2.75639, 2.75639, 0.03405 ], [ 2.75639, 5.47874, 2.75639 ], [ 5.47874, 2.75639, 2.75639 ], [ 8.26918, 8.26918, 8.26918 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Ag", "I", "I", "I", "I", "I", "I", "Se" ]

2024-11-01 00:00:00

[ 0.125, 0.75, 0.125 ]

[ [ 1.45980006, 0, 0 ], [ 0, 1.45980006, 0 ], [ 0, 0, 1.45980006 ] ]

-13.5967

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0.030072, 0, 0 ], [ 0, 0.030072, 0 ], [ 0, 0, -0.030072 ], [ 0, 0, 0.030072 ], [ 0, -0.030072, 0 ], [ -0.030072, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

23054c966e6a17af3457f07d29f0bb41_216_Ag1Se1I6

[ "Co", "Ge", "Yb" ]

9

ABC

CoGeYb

Co1 Ge1 Yb1

3

[ 1, 1, 1 ]

3

[ [ 7.797842791, 0, 0 ], [ -3.898921396, 6.753129952, 0 ], [ 0, 0, 3.003669883 ] ]

oqmd-5894912

[ [ 4.75492, 0, 1.50183 ], [ 1.5214600000000005, 2.63525, 1.50183 ], [ -2.377459126698067, 4.11788, 1.50183 ], [ 3.898919999999999, 2.25104, 0 ], [ -1.2389007346445495e-16, 4.50209, 0 ], [ 0, 0, 1.50183 ], [ 2.29702, 0, 0 ], [ -1.1485113435937742, 1.98928, 0 ], [ 2.75041, 4.76385, 0 ] ]

[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}]

[ "Co", "Co", "Co", "Ge", "Ge", "Ge", "Yb", "Yb", "Yb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.72537729, 0, 0 ], [ 0, 5.72537729, 0 ], [ 0, 0, 4.77129511 ] ]

-39.0267

[ 1.369, 1.315, 1.447, -0.004, -0.005, 0.106, -0.038, -0.04, -0.043 ]

[ [ 0.054061, 0, 0 ], [ -0.027031, -0.046818, 0 ], [ -0.027031, 0.046818, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.011815, 0, 0 ], [ -0.005908, 0.010232, 0 ], [ -0.005908, -0.010232, 0 ] ]

4.09093

null

pbe

false

88451b402cb31e8146375a615f5d7da4_189_Yb3Co3Ge3

[ "Ga", "Pu", "Rh" ]

9

ABC

GaPuRh

Ga1 Pu1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 6.671461995, 0, 0 ], [ -3.335730997, 5.777655568, 0 ], [ 0, 0, 4.454243952 ] ]

oqmd-7943532

[ [ 3.3357299999999994, 1.92589, 0 ], [ -1.0809571257356291e-16, 3.85177, 0 ], [ 0, 0, 2.22712 ], [ 3.56694, 0, 2.22712 ], [ 1.5522600000000006, 2.68859, 2.22712 ], [ -1.783469622291756, 3.08906, 2.22712 ], [ 1.5867599999999995, 0, 0 ], [ -0.7933831928032751, 1.3741799999999995, 0 ], [ 2.542349999999999, 4.40348, 0 ] ]

[{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]

[ "Ga", "Ga", "Ga", "Pu", "Pu", "Pu", "Rh", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 17.28997289, 0, 0 ], [ 0, 17.28997289, 0 ], [ 0, 0, 19.71519493 ] ]

-77.828

[ 0.007, 0.003, 0.023, 5.131, 5.177, 5.105, -0.172, -0.17, -0.165 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.079698, 0, 0 ], [ -0.039849, -0.06902, 0 ], [ -0.039849, 0.06902, 0 ], [ 0.05329, 0, 0 ], [ -0.026645, 0.04615, 0 ], [ -0.026645, -0.04615, 0 ] ]

15.7014

null

pbe

false

d85328345055f5c590af46741e43acbe_189_Pu3Ga3Rh3

[ "Ag", "B", "Ga" ]

5

A3BC

AgBGa3

Ga3 Ag1 B1

3

[ 1, 1, 1 ]

3

[ [ 4.93781156, 0, 0 ], [ 0, 4.93781156, 0 ], [ 0, 0, 4.93781156 ] ]

agm002411356

[ [ 2.46890578, 2.46890578, 2.46890578 ], [ 0, 2.46890578, 0 ], [ 0, 0, 2.46890578 ], [ 2.46890578, 0, 0 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]

[ "B", "Ga", "Ga", "Ga", "Ag" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 2.5285904, 0, 0 ], [ 0, 2.5285904, 0 ], [ 0, 0, 2.5285904 ] ]

-12.568826

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

2.648783

pbe

true

e99832d5b082b65f2c1a0d77cec131ab_221_Ga3Ag1B1

[ "Ag", "Sm", "Zr" ]

3

ABC

AgSmZr

Ag1 Sm1 Zr1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.389769, 3.389769 ], [ 3.389769, 0, 3.389769 ], [ 3.389769, 3.389769, 0 ] ]

oqmd-4364156

[ [ 1.6948799999999995, 1.6948799999999995, 1.6948799999999995 ], [ 5.0846500000000034, 5.0846500000000034, 5.0846500000000034 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]

[ "Ag", "Sm", "Zr" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 14.07816, 0, 0 ], [ 0, 14.07816, 0 ], [ 0, 0, 14.07816 ] ]

-13.9867

[ 0, 0.001, 0.004 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.008888

null

pbe

true

639008de9016b6b697cef6b4c1c28b44_216_Sm1Zr1Ag1

[ "Cu", "Pd", "Pm" ]

13

A7B5C

Cu5Pd7Pm

Pm1 Cu5 Pd7

3

[ 1, 1, 1 ]

3

[ [ 4.66175097, 0, 1.91453456 ], [ 2.31567158, 6.27091631, 0.99428712 ], [ -0.05138239, 0.06026599, 6.75788911 ] ]

agm006067037

[ [ 4.652981750072676, 0.023157628810532998, 1.9358869603127755 ], [ 4.615301036628829, 6.278149209677193, 5.351953586011842 ], [ 6.940603771284272, 6.278149209677193, 6.306932193108127 ], [ 3.448841907314372, 3.217606502768082, 8.192195610138768 ], [ 5.774144641969815, 3.217606502768082, 9.147174217235053 ], [ 5.1495158331364586, 4.867259800940163, 7.359639543344002 ], [ 3.8224865567607607, 2.2163172912479787, 3.958081177403629 ], [ 3.0925961240468385, 4.143801360895056, 5.735310261967022 ], [ 5.4219304977614, 2.2187552005543028, 6.696336900392059 ], [ 6.154799639989929, 4.141649241157754, 4.911854543803482 ], [ 1.7902553816399889, 1.427661728737578, 2.273637146390156 ], [ 4.16425010328573, 4.9625769552366075, 3.1259186643986108 ], [ 2.7780876995680686, 1.325579199658999, 6.501121971879725 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

[ "Pm", "Cu", "Cu", "Cu", "Cu", "Cu", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.38461538461538464, 0.5384615384615384, 0.07692307692307693 ]

[ [ -3.935422, 0.0745753, 0.17508031 ], [ 0.0745753, -4.362996, -0.18158497 ], [ 0.17508031, -0.18158497, -4.289825 ] ]

-65.793673

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.00102082, 0.00269576, 0.00248562 ], [ 0.00427471, 0.00287966, -0.00139918 ], [ -0.00205743, 0.00287966, -0.00399973 ], [ 0.00206852, -0.00290893, 0.00397274 ], [ -0.00426363, -0.00290893, 0.00137219 ], [ 0.00045968, -0.00121393, -0.0011193 ], [ 0.00038019, -0.00100401, -0.00092574 ], [ 0.00011637, -0.00030731, -0.00028335 ], [ -0.000563, 0.00025179, 0.00137087 ], [ -0.00009384, 0.00148278, 0.00022849 ], [ -0.00109608, 0.00289452, 0.00266888 ], [ 0.00100748, -0.0020824, -0.00245314 ], [ 0.00078785, -0.00265867, -0.00191835 ] ]

-0.000003

4.897306

pbe

true

f0da02e780f9f60ec8a03a3b250ea4aa_44_Pm1Cu5Pd7

[ "Al", "Ga", "Hf" ]

10

A5B4C

AlGa5Hf4

Hf4 Al1 Ga5

3

[ 1, 1, 1 ]

3

[ [ 5.567061, 0, 0 ], [ 2.7835305, 5.83372148, 3.6e-7 ], [ 2.7835305, -3.6e-7, 5.83372148 ] ]

agm003654473

[ [ 5.30152321308078, 2.195244001005795, 4.341390498215987 ], [ 8.08505371308078, 4.341390138215987, 3.638477478994205 ], [ 2.5179927130807798, 1.4923309817840136, 2.1952443610057952 ], [ 5.30152878014178, 3.638477118994205, 1.4923313417840136 ], [ 1.27205473317504, 0, 0 ], [ 8.08190225551929, 1.9855238909297106, 4.984465055574873 ], [ 5.29837175551929, 4.984464695574872, 3.8481975890702897 ], [ 5.29836613278768, 0.8492564244251272, 1.9855242509297104 ], [ 2.51483563278768, 3.8481972290702897, 0.8492567844251272 ], [ 9.272785843407119, 5.833721120000001, 5.83372184 ] ]

[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]

[ "Hf", "Hf", "Hf", "Hf", "Al", "Ga", "Ga", "Ga", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.1, 0.5, 0.4 ]

[ [ 2.185539, 0, 0 ], [ 0, 2.1813374, 1.3e-7 ], [ 0, -1.3e-7, 2.1813374 ] ]

-60.444189

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00030612, 0.00211486, -0.00216351 ], [ 0.00030612, -0.00216351, -0.00211486 ], [ 0.00030612, 0.00216351, 0.00211486 ], [ 0.00030612, -0.00211486, 0.00216351 ], [ 0.00102992, 0, 0 ], [ 0.00016736, -0.00006564, -0.00472276 ], [ 0.00016736, -0.00472276, 0.00006564 ], [ 0.00016736, 0.00472276, -0.00006564 ], [ 0.00016736, 0.00006564, 0.00472276 ], [ -0.00292386, 0, 0 ] ]

0.000008

6.285973

pbe

true

3677245c875e86b04290d272c8b594b9_79_Hf4Al1Ga5

[ "Eu", "Te", "Tl" ]

6

ABC

EuTeTl

Eu2 Tl2 Te2

3

[ 1, 1, 1 ]

3

[ [ 4.37988188, 0, 0 ], [ 0, 8.5542926, 0 ], [ 0, 0, 17.60963575 ] ]

agm2000063019

[ [ 2.0814226652037235, 1.239535218383238, 9.793973127122188 ], [ 4.271363649002542, 6.840319547607266, 7.815662446781454 ], [ 4.27209189196273, 3.96782008558159, 10.090786003037442 ], [ 2.082150908163911, 4.11203476595184, 7.518850099155272 ], [ 2.0817437105455276, 6.665243289195218, 10.109635709336958 ], [ 4.271684694344346, 1.414611562338212, 7.500000040663042 ] ]

[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}]

[ "Eu", "Eu", "Tl", "Tl", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.86659384, 0, 0 ], [ 0, 0.86470664, -0.00217001 ], [ 0, -0.00217016, -0.1238851 ] ]

-34.743957

[ 6.937, 6.937, 0.085, 0.085, -0.037, -0.037 ]

[ [ 0.0006601, -0.00112959, 0.00342789 ], [ 0.0006601, 0.00112959, -0.00342789 ], [ -0.00039337, 0.00096033, 0.00424241 ], [ -0.00039337, -0.00096033, -0.00424241 ], [ -0.00026672, -0.00125507, 0.00277678 ], [ -0.00026672, 0.00125507, -0.00277678 ] ]

15.004662

25.32382

pbe

true

3deb0886e41de534784d32a945e548d7_11_Eu2Tl2Te2

[ "B", "Bi", "Sr" ]

4

A2BC

B2BiSr

Sr1 Bi1 B2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.40995486, 3.40995486 ], [ 3.40995486, 0, 3.40995486 ], [ 3.40995486, 3.40995486, 0 ] ]

agm002639214

[ [ 0, 0, 0 ], [ 1.70497743, 1.70497743, 1.70497743 ], [ 5.1149322900000005, 5.1149322900000005, 5.1149322900000005 ], [ 3.40995486, 3.40995486, 3.40995486 ] ]

[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]

[ "Sr", "B", "B", "Bi" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.503009, 0, 0 ], [ 0, 1.503009, 0 ], [ 0, 0, 1.503009 ] ]

-14.503657

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

2.259824

pbe

true

e57c397ca1412e93282a1d166b78f337_225_Sr1Bi1B2

[ "O", "Pr", "Rh" ]

10

A3BC

O3PrRh

O3 Pr1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 2.883588, -1.66484, -4.228197 ], [ -2.883588, -1.66484, -4.228197 ], [ 0, 3.32968, -4.228197 ] ]

oqmd-2609779

[ [ 1.16077, -1.3191799999999996, -5.285240000000002 ], [ -0.5620600000000021, -1.66484, -7.399349999999999 ], [ -1.722829999999999, -0.34565000000000085, -5.285239999999998 ], [ 1.722830000000002, 0.34564999999999907, -7.399349999999999 ], [ 0.5620599999999991, 1.6648399999999983, -5.285239999999998 ], [ -1.1607699999999996, 1.3191799999999996, -7.399350000000004 ], [ 3.736610310257832e-17, -1.9655353818347408e-17, -3.171149999999994 ], [ -9.30757590535654e-17, 1.952570937952073e-16, -9.51344 ], [ 0, 0, 0 ], [ 9.160274276888758e-17, -7.132157311476577e-18, -6.342290000000005 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]

[ "O", "O", "O", "O", "O", "O", "Pr", "Pr", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.2 ]

[ [ 60.12647, 0, 0 ], [ 0, 60.12645, 0 ], [ 0, 0, 49.14239 ] ]

-73.9289

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.001431, -0.002478, 0 ], [ -0.002861, 0, 0 ], [ -0.001431, 0.002478, 0 ], [ 0.001431, -0.002478, 0 ], [ 0.002861, 0, 0 ], [ 0.001431, 0.002478, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002632

null

pbe

false

874c09291af929885e354859ca9203e9_167_Pr2Rh2O6

[ "B", "Co", "Si" ]

5

A3BC

BCo3Si

Co3 Si1 B1

3

[ 1, 1, 1 ]

3

[ [ 3.72672537, 0, 0 ], [ 0, 3.72672537, 0 ], [ 0, 0, 3.72672537 ] ]

agm002413128

[ [ 1.863362685, 1.863362685, 1.863362685 ], [ 0, 0, 0 ], [ 0, 1.863362685, 0 ], [ 0, 0, 1.863362685 ], [ 1.863362685, 0, 0 ] ]

[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Si", "B", "Co", "Co", "Co" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 5.0134425, 0, 0 ], [ 0, 5.0134425, 0 ], [ 0, 0, 5.0134425 ] ]

-33.980847

[ 0, 0, 0, -0.002, 0.002 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

1.449093

pbe

true

33a465c32d8cf90d2af3ac39767eb459_221_Co3Si1B1

[ "B", "Cu", "Nb" ]

5

A3BC

B3CuNb

Nb1 Cu1 B3

3

[ 1, 1, 1 ]

3

[ [ 3.79136141, 0, 0 ], [ 0, 3.79136141, 0 ], [ 0, 0, 3.79136141 ] ]

agm002406864

[ [ 1.895680705, 1.895680705, 1.895680705 ], [ 0, 1.895680705, 0 ], [ 0, 0, 1.895680705 ], [ 1.895680705, 0, 0 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]

[ "Nb", "B", "B", "B", "Cu" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ -2.9456294, 0, 0 ], [ 0, -2.9456294, 0 ], [ 0, 0, -2.9456294 ] ]

-27.983964

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

3.270193

pbe

true

b7a0910e7e706f7b1246776421c0da05_221_Nb1Cu1B3

[ "Bi", "Li", "Tb" ]

4

A2BC

BiLiTb2

Li1 Tb2 Bi1

3

[ 1, 1, 1 ]

3

[ [ 4.38035101, 0, 0 ], [ 0, 4.95076992, 0 ], [ 0, 0, 4.95076992 ] ]

agm001212618

[ [ 0, 0, 2.47538496 ], [ 0, 2.47538496, 0 ], [ 2.190175505, 2.47538496, 2.47538496 ], [ 2.190175505, 0, 0 ] ]

[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}]

[ "Tb", "Tb", "Bi", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.14704388, 0, 0 ], [ 0, 0.1424207, 0 ], [ 0, 0, 0.1424207 ] ]

-16.598432

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000226

3.320711

pbe

true

5785d547d215a1e26cf6d3ab7eb26255_123_Li1Tb2Bi1

[ "Fe", "Se" ]

5

A3B2

Fe2Se3

Fe2 Se3

2

[ 1, 1, 1 ]

3

[ [ 4.03308014, 0, 0 ], [ 0, 4.03315589, 0 ], [ 0, 0, 17.99681794 ] ]

agm2000112372

[ [ 2.01654007, 2.016577945, 9.225320049314695 ], [ 0, 0, 9.22544476726302 ], [ 0, 2.016577945, 8.071163058545507 ], [ 2.01654007, 0, 7.736649544672089 ], [ 2.01654007, 0, 10.733467430204689 ] ]

[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "Fe", "Fe", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.4, 0.6 ]

[ [ 0.9151664, 0, 0 ], [ 0, 0.9152007, 0 ], [ 0, 0, -0.34036362 ] ]

-27.653659

[ 0.81, 0.81, -0.06, -0.04, -0.004 ]

[ [ 0, 0, 0.0053765 ], [ 0, 0, 0.0053765 ], [ 0, 0, -0.00494373 ], [ 0, 0, 0.00088268 ], [ 0, 0, -0.00669194 ] ]

1.463071

1.740394

pbe

true

1bc9831aca7cac884648fd15cf9a7f20_99_Fe2Se3

[ "Ca", "Fe", "N", "O" ]

16

ABCD

CaFeNO

Ca1 Fe1 N1 O1

4

[ 1, 1, 1 ]

3

[ [ 5.190715, 0, 0 ], [ 0, 6.07952, 0 ], [ 0, 0, 7.188376 ] ]

oqmd-4590203

[ [ 0.05084000000000002, 0.4340899999999997, 2.515779999999999 ], [ 2.646189999999999, 2.6056700000000013, 2.515779999999999 ], [ 0.05084000000000002, 3.473849999999998, 4.672599999999997 ], [ 2.646189999999999, 5.645430000000001, 4.672599999999997 ], [ 0.028999999999999984, 3.546309999999998, 0.7848700000000021 ], [ 2.6243600000000025, 5.572980000000001, 0.7848700000000021 ], [ 0.028999999999999984, 0.50655, 6.403510000000002 ], [ 2.6243600000000025, 2.5332100000000017, 6.403510000000002 ], [ 3.2808200000000003, 3.7356799999999986, 0.6162400000000002 ], [ 0.6854599999999992, 5.3836, 0.6162400000000002 ], [ 3.2808200000000003, 0.695909999999999, 6.57214 ], [ 0.6854599999999992, 2.343840000000001, 6.57214 ], [ 2.8806600000000016, 0.34940000000000027, 2.5645500000000037 ], [ 0.2853100000000001, 2.6903599999999996, 2.5645500000000037 ], [ 2.8806600000000016, 3.38916, 4.6238199999999985 ], [ 0.2853100000000001, 5.730119999999999, 4.6238199999999985 ] ]

[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Ca", "Ca", "Ca", "Ca", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 28.15369, 0, 0 ], [ 0, 38.80758, 0 ], [ 0, 0, 34.65317 ] ]

-104.216

[ 0.063, 0.063, 0.063, 0.063, 4.13, 4.13, 4.129, 4.131, 0.369, 0.37, 0.368, 0.369, 0.114, 0.113, 0.112, 0.114 ]

[ [ 0.015214, -0.009483, 0.014853 ], [ 0.015214, 0.009483, 0.014853 ], [ 0.015214, -0.009483, -0.014853 ], [ 0.015214, 0.009483, -0.014853 ], [ -0.001181, -0.016149, 0.012151 ], [ -0.001181, 0.016149, 0.012151 ], [ -0.001181, -0.016149, -0.012151 ], [ -0.001181, 0.016149, -0.012151 ], [ -0.020465, 0.013411, 0.035711 ], [ -0.020465, -0.013411, 0.035711 ], [ -0.020465, 0.013411, -0.035711 ], [ -0.020465, -0.013411, -0.035711 ], [ 0.006432, -0.008459, -0.021104 ], [ 0.006432, 0.008459, -0.021104 ], [ 0.006432, -0.008459, 0.021104 ], [ 0.006432, 0.008459, 0.021104 ] ]

19.6046

null

pbe

false

0a65a84527c272bcf09b589f0bc65ffb_29_Ca4Fe4N4O4

[ "Cd", "Na", "Y" ]

7

A4B2C

Cd4NaY2

Na1 Y2 Cd4

3

[ 1, 1, 1 ]

3

[ [ 5.02363884, 0.00000102, 1.56950108 ], [ 2.26664636, 4.4832194, 1.56950105 ], [ 0.24726558, 0.15205823, 8.03311255 ] ]

agm006004672

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[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Na", "Y", "Y", "Cd", "Cd", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.5714285714285714, 0.14285714285714285, 0.2857142857142857 ]

[ [ 3.9556224, -0.00178824, 0.00931587 ], [ -0.00178824, 3.9574294, 0.00572896 ], [ 0.00931587, 0.00572896, 3.9287186 ] ]

-18.358254

[ 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0.00083752, 0.00051504, -0.00268073 ], [ -0.00083752, -0.00051504, 0.00268073 ], [ 0.00039861, 0.00024513, -0.00127586 ], [ -0.00039861, -0.00024513, 0.00127586 ], [ -0.00055955, -0.0003441, 0.00179099 ], [ 0.00055955, 0.0003441, -0.00179099 ] ]

0.000001

3.912055

pbe

true

7776a77b6ad32ffc8896bb1a7374a6d2_166_Na1Y2Cd4

[ "K", "Na", "O", "S" ]

14

A8B3C2D

K3NaO8S2

K3 Na1 O8 S2

4

[ 1, 1, 1 ]

3

[ [ 5.76536838, 0, 0 ], [ -2.88268419, 4.99295548, 0 ], [ 0, 0, 7.41233127 ] ]

mp-22457

[ [ -1.21894468169833, 4.032395026877393, 5.950383534928363 ], [ -2.8826841802498393e-8, 1.9211209561747693, 5.950383534928363 ], [ 1.2189446240446467, 4.032395026877393, 5.950383534928363 ], [ 1.6637395659553533, 0.9605604531226073, 1.4619477350716368 ], [ 2.8826842188268413, 3.071834523825231, 1.4619477350716368 ], [ 4.10162887169833, 0.9605604531226073, 1.4619477350716368 ], [ 2.882684218826842, 1.6643184766901482, 3.4613754702610056 ], [ -2.8826842024542998e-8, 3.3286370033098516, 3.9509557997389946 ], [ 0, 0, 0 ], [ 2.882684218826842, 1.6643184766901482, 1.9887721383721804 ], [ -2.8826842024542998e-8, 3.3286370033098516, 5.42355913162782 ], [ -2.8826842024542998e-8, 3.3286370033098516, 1.307039128696099 ], [ 0, 0, 3.706165635 ], [ 2.882684218826842, 1.6643184766901482, 6.105292141303901 ] ]

[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "O", "O", "O", "O", "O", "O", "O", "O", "Na", "S", "S", "K", "K", "K" ]

2014-02-22 08:04:47

[ 0.21428571428571427, 0.07142857142857142, 0.5714285714285714, 0.14285714285714285 ]

[ [ 1.08216364, 0, 0 ], [ 0, 1.08216364, 0 ], [ 0, 0, 2.02159442 ] ]

-78.631972

[]

[ [ -0.01053671, 0.00608337, 0.01203311 ], [ 0, -0.01216674, 0.01203311 ], [ 0.01053671, 0.00608337, 0.01203311 ], [ -0.01053671, -0.00608337, -0.01203311 ], [ 0, 0.01216674, -0.01203311 ], [ 0.01053671, -0.00608337, -0.01203311 ], [ 0, 0, 0.00207311 ], [ 0, 0, -0.00207311 ], [ 0, 0, 0 ], [ 0, 0, -0.0483486 ], [ 0, 0, 0.0483486 ], [ 0, 0, 0.03986475 ], [ 0, 0, 0 ], [ 0, 0, -0.03986475 ] ]

null

0.16794

pbe

true

09a95abb390013e230dec143dea29d49_164_K3Na1S2O8

[ "Mn", "Th", "Tl", "Tm" ]

9

A3B3C2D

MnTh3Tl2Tm3

Tm3 Th3 Mn1 Tl2

4

[ 1, 1, 1 ]

3

[ [ 3.76648606, 0, 0 ], [ 0, 8.69162131, 0 ], [ 0, -4.34581065, 7.52716486 ] ]

agm004504946

[ [ 0, 2.618271133566283, 4.534978629403171 ], [ 0, -1.727539522458534, 2.99218623059683 ], [ 0, 3.455079048892252, 0 ], [ 1.88324303, 2.2882700043935484, 7.52716486 ], [ 1.88324303, 5.374580986619592, 5.745282381631617 ], [ 1.88324303, 1.0287703289868606, 1.7818824783683826 ], [ 0, 0, 0 ], [ 1.88324303, 4.345810700124774, 2.509054928242784 ], [ 1.88324303, -4.0124773076212035e-8, 5.018109931757216 ] ]

[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "Tm", "Tm", "Tm", "Th", "Th", "Th", "Mn", "Tl", "Tl" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.3333333333333333, 0.2222222222222222, 0.3333333333333333 ]

[ [ 1.849201, 0, 0 ], [ 0, 1.927986, 0 ], [ 0, 0, 1.927986 ] ]

-50.80005

[ 0, 0, 0, 0, 0, 0, 0.004, 0, 0 ]

[ [ 0, 0.00040804, 0.00070675 ], [ 0, 0.00040804, -0.00070675 ], [ 0, -0.00081608, 0 ], [ 0, 0.0023044, 0 ], [ 0, -0.0011522, 0.00199567 ], [ 0, -0.0011522, -0.00199567 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.001994

11.118745

pbe

true

8e8d95bb4e40a2227ba3dea89628b5f7_189_Tm3Th3Mn1Tl2

[ "As", "Mo", "Pd", "Se" ]

5

A2BCD

AsMoPdSe2

Mo1 As1 Pd1 Se2

4

[ 1, 1, 1 ]

3

[ [ 4.87496661, 0, 0 ], [ 0, 4.87496661, 0 ], [ 0, 0, 4.91628862 ] ]

agm001788396

[ [ 0, 0, 2.45814431 ], [ 0, 0, 0 ], [ 0, 2.437483305, 0 ], [ 2.437483305, 0, 0 ], [ 2.437483305, 2.437483305, 2.45814431 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

[ "As", "Mo", "Se", "Se", "Pd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 2.418184, 0, 0 ], [ 0, 2.418184, 0 ], [ 0, 0, 2.644448 ] ]

-25.074281

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

4.229156

pbe

true

5f3dc6eb27fce73d89b4e478cd7f9a3f_123_Mo1As1Pd1Se2

[ "Au", "Cs", "Hg", "Se" ]

10

A2BCD

AuCs2HgSe

Cs4 Hg2 Au2 Se2

4

[ 1, 1, 1 ]

3

[ [ 5.2947259, 0, 0 ], [ 0, 7.10547896, 0.60332871 ], [ 0, -2.23892434, 11.02348451 ] ]

agm005001788

[ [ 3.9710444250000005, 4.805874566661389, 7.724165454189128 ], [ 3.9710444250000005, 5.165915949617325, 1.0657055015423775 ], [ 1.323681475, 0.06068005333861104, 3.9026477658108707 ], [ 1.323681475, -0.29936132961732514, 10.561107718457622 ], [ 1.323681475, 1.8922837809541813, 7.445633759940776 ], [ 3.9710444250000005, 2.974270839045819, 4.181179460059224 ], [ 1.323681475, 3.5268138072228656, 4.94577787473176 ], [ 3.9710444250000005, 1.3397408127771349, 6.68103534526824 ], [ 1.323681475, 3.3944368787851644, 9.730456929325246 ], [ 3.9710444250000005, 1.472117741214835, 1.8963562906747533 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]

[ "Cs", "Cs", "Cs", "Cs", "Hg", "Hg", "Au", "Au", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 1.7132161, 0, 0 ], [ 0, 1.7056642, 0.02329753 ], [ 0, 0.02329755, 1.5388087 ] ]

-23.371528

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

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0

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A2BCD

CdCrISb2

Cr1 Cd1 Sb2 I1

4

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agm001779808

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[ "I", "Sb", "Sb", "Cr", "Cd" ]

2023-11-16 06:57:59

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pbe

true

2f8b401a70978de4b0ee65f5e7982943_123_Cr1Cd1Sb2I1

[ "Er", "K", "O" ]

4

A2BC

ErKO2

K1 Er1 O2

3

[ 1, 1, 1 ]

3

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[ "K", "Er", "O", "O" ]

2023-11-16 06:57:59

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pbe

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[ "Gd", "Ir", "La" ]

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A4BC

GdIr4La

La1 Gd1 Ir4

3

[ 1, 1, 1 ]

3

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agm001177485

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[ "Gd", "Ir", "Ir", "Ir", "Ir", "La" ]

2023-11-16 06:57:59

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pbe

true

b51d8b22ed715c3c898049ec9cb0709d_216_La1Gd1Ir4

[ "I", "Ir", "Y" ]

5

A3BC

I3IrY

Y1 Ir1 I3

3

[ 1, 1, 1 ]

3

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agm002623983

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[ "I", "I", "I", "Y", "Ir" ]

2023-11-16 06:57:59

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A7B3CDEF

C3ClH7LiNO

C3 Cl1 H7 Li1 N1 O1

6

[ 1, 1, 1 ]

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oqmd-9875238

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2024-11-01 00:00:00

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-303.028

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