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wbm-5-23246
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A2BC_mC8_12_i_a_d:Pb-Pm-Zr
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wbm-5-23247
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A2BC_oI8_71_f_a_b:Pb-Pm-Zr
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wbm-5-23248
wbm-5-23248
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wbm-5-23249
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wbm-5-23250
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A2BC_tI8_139_d_a_b:Pb-Pm-Zr
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Pb2 Pm1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.045776, "alpha": 52.10634604, "b": 5.75977434, "beta": 64.04436919, "c": 5.75991663, "gamma": 64.04384346, "matrix": [ [ 4.5368249551, 0, 2.2084100092 ], [ 1.0817304957, 4.4147432253, 3.5376407162 ], [ 0, 0, 5.75991663 ] ], "volume": 115.3648934622 }, "sites": [ { "abc": [ 0.25, 0.25, 0.25 ], "label": "Pm", "species": [ { "element": "Pm", "occu": 1 } ], "xyz": [ 1.4046388627, 1.1036858063, 2.8764918389 ] }, { "abc": [ 0.75, 0.75, 0.75 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 4.2139165881, 3.311057419, 8.6294755166 ] }, { "abc": [ 0.9999509999999999, 0.9999969999999999, 0.9999979999999999 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 5.6183299012, 4.4147299811, 11.5058370106 ] }, { "abc": [ 0.50005, 0.500003, 0.500002 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 2.8095078118, 2.2073848569, 5.753116231 ] } ] }
wbm-5-23251
wbm-5-23251
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4
[ 61, 40, 82, 82 ]
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Pb2 Pr1 Zr1
4
115.06
-21.626
-0.222
0.182
0
A2BC_tI8_139_d_a_b:Pb-Pr-Zr
-21.622372
0
0
-0.217143
-0.217143
0.157394
0.207171
A2BC_tI8_139_d_a_b:Pb-Pr-Zr
true
Pb2 Pr1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.1141112, "alpha": 66.07298749, "b": 5.6081374, "beta": 56.9674077, "c": 5.60808249, "gamma": 56.96777248, "matrix": [ [ 5.1258300454, 0, 3.3328999553 ], [ 2.1675464145, 4.6453812364000004, 2.2745067172 ], [ 0, 0, 5.60808249 ] ], "volume": 133.5364900801 }, "sites": [ { "abc": [ 0.75, 0.75, 0.75 ], "label": "Pr", "species": [ { "element": "Pr", "occu": 1 } ], "xyz": [ 5.4700323449, 3.4840359273, 8.4116168719 ] }, { "abc": [ 0.25, 0.25, 0.25 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.823344115, 1.1613453091000001, 2.8038722906 ] }, { "abc": [ 0.9999779999999999, 0.000016, 0.000028 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 5.1257519579, 0.0000743261, 3.3330200499 ] }, { "abc": [ 0.500022, 0.499984, 0.49997199999999997 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 3.6467663175, 2.3226162921, 5.6076244866 ] } ] }
wbm-5-23252
wbm-5-23252
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.9999779999999999, 0.000016, 0.000028 ], [ 0.500022, 0.499984, 0.49997199999999997 ] ]
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4
[ 59, 40, 82, 82 ]
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Au2 Pt1 Zr1
4
74.04
-22.719
-0.392
0.286
0
A2BC_tP4_123_e_a_c:Au-Pt-Zr
-22.719549
0
0
-0.388237
-0.388237
0.2875
0.971318
A2BC_tP4_123_e_a_c:Au-Pt-Zr
true
Au2 Pt1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.93934585, "alpha": 90, "b": 4.01529193, "beta": 90, "c": 4.01529193, "gamma": 90, "matrix": [ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ], "volume": 63.5123763968 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0, 0.5, 0.5 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 3.228540949e-16, 2.007645965, 2.007645965 ] }, { "abc": [ 0.5, 0, 0.5 ], "label": "Au", "species": [ { "element": "Au", "occu": 1 } ], "xyz": [ 1.969672925, 0, 2.007645965 ] }, { "abc": [ 0.5, 0.5, 0 ], "label": "Au", "species": [ { "element": "Au", "occu": 1 } ], "xyz": [ 1.969672925, 2.007645965, 2.4354054239999996e-16 ] } ] }
wbm-5-23253
wbm-5-23253
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
[ [ 0, 0, 0 ], [ 3.228540949e-16, 2.007645965, 2.007645965 ], [ 1.969672925, 0, 2.007645965 ], [ 1.9696729250000002, 2.007645965, 2.435405424e-16 ] ]
[ [ 0, 0, 0 ], [ 3.228540949e-16, 2.007645965, 2.007645965 ], [ 1.969672925, 0, 2.007645965 ], [ 1.9696729250000002, 2.007645965, 2.435405424e-16 ] ]
[ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ]
4
[ 40, 78, 79, 79 ]
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Pt2 Zr2
4
77.8
-33.551
-1.086
-0.115
0
AB_oC8_63_c_c:Pt-Zr
-33.552245
0
0
-1.078661
-1.078661
0.004298
0.315978
AB_oC8_63_c_c:Pt-Zr
false
Pt2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.75784927, "alpha": 90, "b": 4.35889851, "beta": 109.09288145, "c": 5.84474713, "gamma": 90, "matrix": [ [ 3.5511283249, 0, -1.2291943525 ], [ 7.009643422e-16, 4.35889851, 2.669055554e-16 ], [ 0, 0, 5.84474713 ] ], "volume": 90.4708873736 }, "sites": [ { "abc": [ 0.858108, 0.25, 0.714383 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.0472516246, 1.0897246275, 3.1206064815 ] }, { "abc": [ 0.141892, 0.75, 0.285617 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0.5038767003, 3.2691738825, 1.494946296 ] }, { "abc": [ 0.589303, 0.25, 0.182312 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 2.0926905752, 1.0897246275, 0.3411996192 ] }, { "abc": [ 0.410697, 0.75, 0.817688 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 1.4584377496, 3.2691738825, 4.2743531582 ] } ] }
wbm-5-23254
wbm-5-23254
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4
[ 40, 40, 78, 78 ]
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Pt4 Zr4
8
143.06
-64.672
-0.782
0.189
0
AB_cF16_227_a_b:Pt-Zr
-64.676032
0
0
-0.775104
-0.775104
0.307856
0.119119
AB_cF16_227_a_b:Pt-Zr
false
Pt4 Zr4
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.71882921, "alpha": 90, "b": 6.67305664, "beta": 90, "c": 4.7175329999999995, "gamma": 90, "matrix": [ [ 4.71882921, 0, 2.889449544e-16 ], [ 0, 6.67305664, 4.0860687269999997e-16 ], [ 0, 0, 4.7175329999999995 ] ], "volume": 148.5504654791 }, "sites": [ { "abc": [ 0.749995, 0.874995, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.5390983134000003, 5.8388911947, 5.742362417e-16 ] }, { "abc": [ 0.249998, 0.374983, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.1796978648, 2.502282798, 2.3587664999999998 ] }, { "abc": [ 0.249998, 0.125017, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.1796978648, 0.834245522, 1.233184661e-16 ] }, { "abc": [ 0.749995, 0.6250049999999999, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.5390983134000003, 4.1706937653, 2.3587664999999998 ] }, { "abc": [ 0.749999, 0.37502199999999997, 0 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 3.5391171887, 2.5025430472, 3.699449935e-16 ] }, { "abc": [ 0.249995, 0.8750359999999999, 0.5 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 1.1796837084, 5.83916479, 2.3587664999999998 ] }, { "abc": [ 0.249995, 0.624964, 0 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 1.1796837084, 4.17042017, 3.275993795e-16 ] }, { "abc": [ 0.749999, 0.12497799999999999, 0.5 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 3.5391171887, 0.8339852728, 2.3587664999999998 ] } ] }
wbm-5-23255
wbm-5-23255
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8
[ 40, 40, 40, 40, 78, 78, 78, 78 ]
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Pt4 Zr4
8
155.4
-67.106
-1.087
-0.115
0
AB_tP2_123_a_d:Pt-Zr
-67.109942
0
0
-1.079343
-1.079343
0.003617
2.398142
AB_oC8_63_c_c:Pt-Zr
false
Pt4 Zr4
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.22807743, "alpha": 90, "b": 4.71278511, "beta": 108.92281051, "c": 9.98958651, "gamma": 90, "matrix": [ [ 3.0536202668, 0, -1.0468462925 ], [ 7.578736477999999e-16, 4.71278511, 2.8857486e-16 ], [ 0, 0, 9.98958651 ] ], "volume": 143.7607001313 }, "sites": [ { "abc": [ 0.375447, 0.75, 0.875421 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.1464725683, 3.5345888325, 8.3520585122 ] }, { "abc": [ 0.124565, 0.25, 0.624595 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0.38037420850000003, 1.1781962775, 6.1090453778 ] }, { "abc": [ 0.8754409999999999, 0.75, 0.37541 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 2.67326438, 3.5345888325, 2.8337385065 ] }, { "abc": [ 0.624547, 0.25, 0.12457299999999999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.9071293768, 1.1781962775, 0.5906280488 ] }, { "abc": [ 0.12565099999999998, 0.75, 0.12590099999999999 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 0.38369044010000003, 3.5345888325, 1.1261616477 ] }, { "abc": [ 0.8743449999999999, 0.25, 0.8740939999999999 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 2.6699176122, 1.1781962775, 7.8165328092 ] }, { "abc": [ 0.37437299999999996, 0.25, 0.374116 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 1.1431929801, 1.1781962775, 3.3453531597 ] }, { "abc": [ 0.62563, 0.75, 0.625888 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 1.9104364475, 3.5345888325, 5.5974238756 ] } ] }
wbm-5-23256
wbm-5-23256
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8
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Au1 Rh2 Zr1
4
65.7
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-0.037
0
AB2C_tP4_123_a_e_c:Au-Rh-Zr
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0
0
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0.223517
AB2C_tP4_123_a_e_c:Au-Rh-Zr
true
Au1 Rh2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.93934585, "alpha": 90, "b": 4.01529193, "beta": 90, "c": 4.01529193, "gamma": 90, "matrix": [ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ], "volume": 63.5123763968 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0.5, 0, 0.5 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.969672925, 0, 2.007645965 ] }, { "abc": [ 0.5, 0.5, 0 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.969672925, 2.007645965, 2.4354054239999996e-16 ] }, { "abc": [ 0, 0.5, 0.5 ], "label": "Au", "species": [ { "element": "Au", "occu": 1 } ], "xyz": [ 3.228540949e-16, 2.007645965, 2.007645965 ] } ] }
wbm-5-23257
wbm-5-23257
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[ [ 0, 0, 0 ], [ 1.969672925, 0, 2.007645965 ], [ 1.9696729250000002, 2.007645965, 2.435405424e-16 ], [ 3.228540949e-16, 2.007645965, 2.007645965 ] ]
[ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ]
4
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Au1 Rh2 Zr1
4
67.24
-28.564
-0.511
0.114
0
AB2C_cF16_225_a_c_b:Au-Rh-Zr
-28.557166
0
0
-0.501741
-0.501741
0.114781
0.004598
AB2C_cF16_225_a_c_b:Au-Rh-Zr
false
Au1 Rh2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.64138427, "alpha": 60.01359775, "b": 4.64062942, "beta": 59.9799493, "c": 4.64062941, "gamma": 59.97994922, "matrix": [ [ 4.0187443125, 0, 2.3220986397 ], [ 1.3412683616, 3.7890639759, 2.3193608565 ], [ 0, 0, 4.64062941 ] ], "volume": 70.6641601673 }, "sites": [ { "abc": [ 0.250029, 0.249994, 0.249994 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.3401116645, 0.9472432596, 2.3205478075 ] }, { "abc": [ 0.5001559999999999, 0.500012, 0.500012 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 2.6806493564, 1.8945774567, 4.6414902203 ] }, { "abc": [ 0.999815, 0.9999969999999999, 0.9999969999999999 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 5.3592651826, 3.7890526087, 9.2816384379 ] }, { "abc": [ 0.7499979999999999, 0.75, 0.75 ], "label": "Au", "species": [ { "element": "Au", "occu": 1 } ], "xyz": [ 4.0200014681, 2.8417979819, 6.9615620354 ] } ] }
wbm-5-23258
wbm-5-23258
[ [ 0.250029, 0.249994, 0.249994 ], [ 0.5001559999999999, 0.500012, 0.500012 ], [ 0.999815, 0.9999969999999999, 0.9999969999999999 ], [ 0.7499979999999999, 0.75, 0.75 ] ]
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[ [ 1.340111664499893, 0.9472432595911445, 2.3205478074689525 ], [ 2.680649356383089, 1.894577456717711, 4.641490220370992 ], [ 5.3592651825971025, 3.789052608708072, 9.281638437980856 ], [ 4.020001468086375, 2.841797981925, 6.961562035452721 ] ]
[ [ 4.0187443125, 0, 2.3220986397 ], [ 1.3412683616, 3.7890639759, 2.3193608565 ], [ 0, 0, 4.64062941 ] ]
4
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In1 Rh2 Zr1
4
70.58
-28.993
-0.75
-0.114
0
AB2C_hR12_166_a_c_b:In-Rh-Zr
-28.995066
0
0
-0.741767
-0.741767
-0.019978
1.727171
AB2C_tI8_139_a_d_b:In-Rh-Zr
true
In1 Rh2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.65555801, "alpha": 48.14994325, "b": 5.65477579, "beta": 48.15906165, "c": 5.65610181, "gamma": 48.14350197, "matrix": [ [ 4.2133882629, 0, 3.7726245176 ], [ 1.6866612937, 3.8597727687, 3.7727731299 ], [ 0, 0, 5.65610181 ] ], "volume": 91.9836072725 }, "sites": [ { "abc": [ 0.250002, 0.250008, 0.249991 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.4750343092, 0.9649740704, 3.3003616869 ] }, { "abc": [ 0.7499979999999999, 0.74999, 0.7500129999999999 ], "label": "In", "species": [ { "element": "In", "occu": 1 } ], "xyz": [ 4.425011874, 2.8947909788, 9.9011528495 ] }, { "abc": [ 0.456484, 0.45652099999999995, 0.456459 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 2.6933406282, 1.7620673241, 6.0262714684 ] }, { "abc": [ 0.043517, 0.043482, 0.043536 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 0.2566934234, 0.16783063950000002, 0.5744650708 ] } ] }
wbm-5-23259
wbm-5-23259
[ [ 0.250002, 0.250008, 0.249991 ], [ 0.7499979999999999, 0.74999, 0.7500129999999999 ], [ 0.456484, 0.45652099999999995, 0.456459 ], [ 0.043517, 0.043482, 0.043536 ] ]
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[ [ 1.4750343092168754, 0.9649740703571497, 3.3003616868927845 ], [ 4.425011874060537, 2.8947909787973134, 9.901152849468195 ], [ 2.6933406282628614, 1.7620673241396925, 6.0262714684179866 ], [ 0.2566934234092827, 0.1678306395286134, 0.574465070766871 ] ]
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4
[ 40, 49, 45, 45 ]
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Ir1 Rh2 Zr1
4
62.75
-34.856
-0.688
0.005
0
AB2C_tP4_123_a_e_c:Ir-Rh-Zr
-34.856613
0
0
-0.685478
-0.685478
0.0054
0.070724
AB2C_tP4_123_a_e_c:Ir-Rh-Zr
true
Ir1 Rh2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.93934585, "alpha": 90, "b": 4.01529193, "beta": 90, "c": 4.01529193, "gamma": 90, "matrix": [ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ], "volume": 63.5123763968 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0, 0.5, 0.5 ], "label": "Ir", "species": [ { "element": "Ir", "occu": 1 } ], "xyz": [ 3.228540949e-16, 2.007645965, 2.007645965 ] }, { "abc": [ 0.5, 0, 0.5 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.969672925, 0, 2.007645965 ] }, { "abc": [ 0.5, 0.5, 0 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.969672925, 2.007645965, 2.4354054239999996e-16 ] } ] }
wbm-5-23260
wbm-5-23260
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
[ [ 0, 0, 0 ], [ 3.228540949e-16, 2.007645965, 2.007645965 ], [ 1.969672925, 0, 2.007645965 ], [ 1.9696729250000002, 2.007645965, 2.435405424e-16 ] ]
[ [ 0, 0, 0 ], [ 3.228540949e-16, 2.007645965, 2.007645965 ], [ 1.969672925, 0, 2.007645965 ], [ 1.9696729250000002, 2.007645965, 2.435405424e-16 ] ]
[ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ]
4
[ 40, 77, 45, 45 ]
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La1 Rh2 Zr1
4
88.36
-30.721
-0.638
0.143
0
AB2C_hR12_166_a_c_b:La-Rh-Zr
-30.71887
0
0
-0.626643
-0.626643
0.1418
0.127719
AB2C_hR12_166_a_c_b:La-Rh-Zr
true
La1 Rh2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.44556338, "alpha": 68.18685116, "b": 5.97636423, "beta": 60.02825199, "c": 4.44556702, "gamma": 68.18625771, "matrix": [ [ 3.8510663851, 0, 2.2208830368 ], [ 1.2829198235, 5.3981038425, 2.2207028262 ], [ 0, 0, 4.44556702 ] ], "volume": 92.4164755059 }, "sites": [ { "abc": [ 0.250009, 0.249989, 0.250004 ], "label": "La", "species": [ { "element": "La", "occu": 1 } ], "xyz": [ 1.2835170996, 1.3494665815, 2.2218015632 ] }, { "abc": [ 0.750049, 0.7500100000000001, 0.74999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.8506911879, 4.0486318629, 6.6654512368 ] }, { "abc": [ 0.030927999999999997, 0.907366, 0.030940000000000002 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.2831836098, 4.8980558911, 2.2212235547 ] }, { "abc": [ 0.469051, 0.592634, 0.469066 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 2.5666484457000003, 3.1990998726, 4.4430357478 ] } ] }
wbm-5-23261
wbm-5-23261
[ [ 0.250009, 0.249989, 0.250004 ], [ 0.750049, 0.7500100000000001, 0.74999 ], [ 0.030927999999999997, 0.907366, 0.030940000000000002 ], [ 0.469051, 0.592634, 0.469066 ] ]
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4
[ 57, 40, 45, 45 ]
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Nd1 Rh2 Zr1
4
84.19
-30.494
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0.126
0
AB2C_hR12_166_a_c_b:Nd-Rh-Zr
-30.493996
0
0
-0.612399
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0.124985
0.629742
AB2C_hR12_166_a_c_b:Nd-Rh-Zr
true
Nd1 Rh2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.46522347, "alpha": 67.35007615, "b": 5.79942478, "beta": 59.98159243, "c": 4.46530965, "gamma": 67.35033649, "matrix": [ [ 3.8662794818, 0, 2.2338539803 ], [ 1.2889224042, 5.1946248178, 2.2333561779 ], [ 0, 0, 4.46530965 ] ], "volume": 89.6807045433 }, "sites": [ { "abc": [ 0.250004, 0.250016, 0.249995 ], "label": "Nd", "species": [ { "element": "Nd", "occu": 1 } ], "xyz": [ 1.2888365594, 1.2987393184, 2.2331522946 ] }, { "abc": [ 0.7500129999999999, 0.749992, 0.750002 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.8664413648, 3.8959270563, 6.69940996 ] }, { "abc": [ 0.030923, 0.907453, 0.030914999999999998 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.2891934629000001, 4.7138778748, 2.2337882781 ] }, { "abc": [ 0.469097, 0.5925429999999999, 0.469087 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 2.5774020542000002, 3.0780385734, 4.4658724781 ] } ] }
wbm-5-23262
wbm-5-23262
[ [ 0.250004, 0.250016, 0.249995 ], [ 0.7500129999999999, 0.749992, 0.750002 ], [ 0.030923, 0.907453, 0.030914999999999998 ], [ 0.469097, 0.5925429999999999, 0.469087 ] ]
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4
[ 60, 40, 45, 45 ]
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Pd1 Rh2 Zr1
4
63.42
-31.17
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0.044
0
AB2C_tP4_123_a_e_c:Pd-Rh-Zr
-31.165758
0
0
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0.044672
0.011038
AB2C_tP4_123_a_e_c:Pd-Rh-Zr
false
Pd1 Rh2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.93934585, "alpha": 90, "b": 4.01529193, "beta": 90, "c": 4.01529193, "gamma": 90, "matrix": [ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ], "volume": 63.5123763968 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0, 0.5, 0.5 ], "label": "Pd", "species": [ { "element": "Pd", "occu": 1 } ], "xyz": [ 3.228540949e-16, 2.007645965, 2.007645965 ] }, { "abc": [ 0.5, 0, 0.5 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.969672925, 0, 2.007645965 ] }, { "abc": [ 0.5, 0.5, 0 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.969672925, 2.007645965, 2.4354054239999996e-16 ] } ] }
wbm-5-23263
wbm-5-23263
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
[ [ 0, 0, 0 ], [ 3.228540949e-16, 2.007645965, 2.007645965 ], [ 1.969672925, 0, 2.007645965 ], [ 1.9696729250000002, 2.007645965, 2.435405424e-16 ] ]
[ [ 0, 0, 0 ], [ 3.228540949e-16, 2.007645965, 2.007645965 ], [ 1.969672925, 0, 2.007645965 ], [ 1.9696729250000002, 2.007645965, 2.435405424e-16 ] ]
[ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ]
4
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Pr1 Rh2 Zr1
4
86.43
-30.443
-0.604
0.127
0
AB2C_hR12_166_a_c_b:Pr-Rh-Zr
-30.44144
0
0
-0.59606
-0.59606
0.126343
0.340302
AB2C_hR12_166_a_c_b:Pr-Rh-Zr
true
Pr1 Rh2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.45794487, "alpha": 67.71305177, "b": 5.87836126, "beta": 59.98809412, "c": 4.45793024, "gamma": 67.71312697, "matrix": [ [ 3.8602302494, 0, 2.2297746267 ], [ 1.2867938042, 5.2848206862, 2.2293414103 ], [ 0, 0, 4.45793024 ] ], "volume": 90.9445616553 }, "sites": [ { "abc": [ 0.25001, 0.249998, 0.250001 ], "label": "Pr", "species": [ { "element": "Pr", "occu": 1 } ], "xyz": [ 1.2867920421, 1.3211946019, 2.2292838662 ] }, { "abc": [ 0.750008, 0.750003, 0.749999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.8603027824, 3.9636313691, 6.687804776 ] }, { "abc": [ 0.031827, 0.904771, 0.03182 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.2871132652, 4.7815524971, 2.2298618344 ] }, { "abc": [ 0.468192, 0.595229, 0.46818000000000004 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 2.5732659102, 3.1456785322, 4.45804508 ] } ] }
wbm-5-23264
wbm-5-23264
[ [ 0.25001, 0.249998, 0.250001 ], [ 0.750008, 0.750003, 0.749999 ], [ 0.031827, 0.904771, 0.03182 ], [ 0.468192, 0.595229, 0.46818000000000004 ] ]
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[ [ 1.2867920421148855, 1.3211946019086276, 2.2292838662436862 ], [ 3.8603027824234077, 3.963631369112058, 6.687804776041004 ], [ 1.287113265167492, 4.78155249707386, 2.229861834419322 ], [ 2.5732659102072466, 3.14567853222614, 4.458045080098584 ] ]
[ [ 3.8602302494, 0, 2.2297746267 ], [ 1.2867938042, 5.2848206862, 2.2293414103 ], [ 0, 0, 4.45793024 ] ]
4
[ 59, 40, 45, 45 ]
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Pt1 Rh2 Zr1
4
63.51
-32.646
-0.837
-0.015
0
AB2C_tP4_123_a_e_c:Pt-Rh-Zr
-32.648183
0
0
-0.825196
-0.825196
-0.035651
0.021324
AB2C_tP4_123_a_e_c:Pt-Rh-Zr
false
Pt1 Rh2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.84398552, "alpha": 90, "b": 3.89602229, "beta": 90, "c": 3.89602229, "gamma": 90, "matrix": [ [ 3.84398552, 0, 2.353762282e-16 ], [ 6.265281688e-16, 3.89602229, 2.3856256130000003e-16 ], [ 0, 0, 3.89602229 ] ], "volume": 58.3478165542 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0, 0.5, 0.5 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 3.132640844e-16, 1.9480111450000002, 1.9480111450000002 ] }, { "abc": [ 0.5, 0, 0.5 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.92199276, 0, 1.9480111450000002 ] }, { "abc": [ 0.5, 0.5, 0 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.92199276, 1.9480111450000002, 2.369693947e-16 ] } ] }
wbm-5-23265
wbm-5-23265
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
[ [ 0, 0, 0 ], [ 3.132640844e-16, 1.948011145, 1.9480111450000002 ], [ 1.92199276, 0, 1.9480111450000002 ], [ 1.9219927600000002, 1.948011145, 2.3696939475e-16 ] ]
[ [ 0, 0, 0 ], [ 3.132640844e-16, 1.948011145, 1.9480111450000002 ], [ 1.92199276, 0, 1.9480111450000002 ], [ 1.9219927600000002, 1.948011145, 2.3696939475e-16 ] ]
[ [ 3.84398552, 0, 2.353762282e-16 ], [ 6.265281688e-16, 3.89602229, 2.3856256130000003e-16 ], [ 0, 0, 3.89602229 ] ]
4
[ 40, 78, 45, 45 ]
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Rh2 Sm1 Zr1
4
78.23
-30.689
-0.683
0.09
0
A2BC_hR12_166_c_a_b:Rh-Sm-Zr
-30.690306
0
0
-0.673852
-0.673852
0.088808
2.172577
A2BC_cF16_225_c_a_b:Rh-Sm-Zr
false
Rh2 Sm1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.50601442, "alpha": 66.27372381, "b": 5.59960531, "beta": 59.96033237, "c": 4.50600521, "gamma": 66.26897693, "matrix": [ [ 3.9007621963, 0, 2.255708368 ], [ 1.3002788291, 4.9586686247, 2.2531001010000002 ], [ 0, 0, 4.50600521 ] ], "volume": 87.1577983149 }, "sites": [ { "abc": [ 0.25001, 0.249999, 0.250001 ], "label": "Sm", "species": [ { "element": "Sm", "occu": 1 } ], "xyz": [ 1.3002979637, 1.2396621975, 2.2537282297 ] }, { "abc": [ 0.750002, 0.750002, 0.749996 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.9007911711, 3.7190113859, 6.7611012528 ] }, { "abc": [ 0.028454, 0.9150159999999999, 0.028436 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.3007682206, 4.5372611303, 2.253939332 ] }, { "abc": [ 0.47157000000000004, 0.584986, 0.47156699999999996 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 2.6001273400000002, 2.9007517241, 4.5066397696 ] } ] }
wbm-5-23266
wbm-5-23266
[ [ 0.25001, 0.249999, 0.250001 ], [ 0.750002, 0.750002, 0.749996 ], [ 0.028454, 0.9150159999999999, 0.028436 ], [ 0.47157000000000004, 0.584986, 0.47156699999999996 ] ]
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[ [ 1.300297963693134, 1.2396621975063753, 2.2537282297387886 ], [ 3.9007911711320506, 3.719011385862249, 6.761101252846098 ], [ 1.3007682206212858, 4.537261130298495, 2.253939332071248 ], [ 2.6001273400290836, 2.900751724088754, 4.506639769645416 ] ]
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4
[ 62, 40, 45, 45 ]
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Rh2 Sn1 Zr1
4
69.82
-30.244
-0.749
-0.048
0
A2BC_hR12_166_c_a_b:Rh-Sn-Zr
-30.24586
0
0
-0.73999
-0.73999
0.00072
1.879449
A2BC_cF16_225_c_a_b:Rh-Sn-Zr
false
Rh2 Sn1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.74308217, "alpha": 46.96658515, "b": 5.74308022, "beta": 46.96660623, "c": 5.74308107, "gamma": 46.96652808, "matrix": [ [ 4.197940873, 0, 3.9192199782 ], [ 1.7027732785, 3.8370883052, 3.919220192 ], [ 0, 0, 5.74308107 ] ], "volume": 92.508802298 }, "sites": [ { "abc": [ 0.25, 0.25, 0.25 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.4751785379, 0.9592720763, 3.3953803101 ] }, { "abc": [ 0.75, 0.75, 0.749999 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 4.4255356137, 2.8778162289, 10.1861351871 ] }, { "abc": [ 0.45457000000000003, 0.45457000000000003, 0.45457000000000003 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 2.6822876319, 1.7442252309000001, 6.1737521102 ] }, { "abc": [ 0.045430000000000005, 0.045430000000000005, 0.045430000000000005 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 0.26806944390000004, 0.17431892170000002, 0.6170085099 ] } ] }
wbm-5-23267
wbm-5-23267
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.749999 ], [ 0.45457000000000003, 0.45457000000000003, 0.45457000000000003 ], [ 0.045430000000000005, 0.045430000000000005, 0.045430000000000005 ] ]
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4
[ 40, 50, 45, 45 ]
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Rh2 Sb4 Zr2
8
168.08
-52.57
-0.533
0.233
0
AB2C_tP8_129_a_bc_c:Rh-Sb-Zr
-52.565966
-0.096
0
-0.528246
-0.624246
0.232456
0.364956
AB2C_tP8_129_a_bc_c:Rh-Sb-Zr
true
Rh2 Sb4 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.38797713, "alpha": 90, "b": 4.38797713, "beta": 90, "c": 9.36126467, "gamma": 90, "matrix": [ [ 4.38797713, 0, 2.6868610730000004e-16 ], [ 7.056405408999999e-16, 4.38797713, 2.6868610730000004e-16 ], [ 0, 0, 9.36126467 ] ], "volume": 180.2450036166 }, "sites": [ { "abc": [ 0.75, 0.75, 0.23382899999999998 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2909828475, 3.2909828475, 2.1889351565 ] }, { "abc": [ 0.25, 0.25, 0.7661709999999999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0969942825, 1.0969942825, 7.1723295135 ] }, { "abc": [ 0.75, 0.25, 0.5 ], "label": "Sb", "species": [ { "element": "Sb", "occu": 1 } ], "xyz": [ 3.2909828475, 1.0969942825, 4.680632335 ] }, { "abc": [ 0.25, 0.75, 0.5 ], "label": "Sb", "species": [ { "element": "Sb", "occu": 1 } ], "xyz": [ 1.0969942825, 3.2909828475, 4.680632335 ] }, { "abc": [ 0.75, 0.75, 0.819626 ], "label": "Sb", "species": [ { "element": "Sb", "occu": 1 } ], "xyz": [ 3.2909828475, 3.2909828475, 7.6727359164 ] }, { "abc": [ 0.25, 0.25, 0.18037399999999998 ], "label": "Sb", "species": [ { "element": "Sb", "occu": 1 } ], "xyz": [ 1.0969942825, 1.0969942825, 1.6885287536 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 3.2909828475, 1.0969942825, 2.6868610730000004e-16 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.0969942825, 3.2909828475, 2.6868610730000004e-16 ] } ] }
wbm-5-23268
wbm-5-23268
[ [ 0.75, 0.75, 0.23382899999999998 ], [ 0.25, 0.25, 0.7661709999999999 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.75, 0.5 ], [ 0.75, 0.75, 0.819626 ], [ 0.25, 0.25, 0.18037399999999998 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.75, 0 ] ]
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8
[ 40, 40, 51, 51, 51, 51, 45, 45 ]
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Rh2 Zr2
4
73.55
-34.927
-0.784
-0.08
0
AB_oC8_63_c_c:Rh-Zr
-34.926687
0
0
-0.775672
-0.775672
0.021354
0.953451
AB_oC8_63_c_c:Rh-Zr
false
Rh2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.78382951, "alpha": 90, "b": 4.10229398, "beta": 109.25041941, "c": 5.84322093, "gamma": 90, "matrix": [ [ 3.5722627636, 0, -1.247519342 ], [ 6.596991865e-16, 4.10229398, 2.511930596e-16 ], [ 0, 0, 5.84322093 ] ], "volume": 85.6293176838 }, "sites": [ { "abc": [ 0.8622179999999999, 0.25, 0.7230409999999999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.0800692555, 1.025573495, 3.1492546724 ] }, { "abc": [ 0.137782, 0.75, 0.276959 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0.4921935081, 3.076720485, 1.4464469156 ] }, { "abc": [ 0.5976929999999999, 0.25, 0.19894399999999998 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 2.135116448, 1.025573495, 0.4168401666 ] }, { "abc": [ 0.40230699999999997, 0.75, 0.801056 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.4371463156, 3.076720485, 4.1788614214 ] } ] }
wbm-5-23269
wbm-5-23269
[ [ 0.8622179999999999, 0.25, 0.7230409999999999 ], [ 0.137782, 0.75, 0.276959 ], [ 0.5976929999999999, 0.25, 0.19894399999999998 ], [ 0.40230699999999997, 0.75, 0.801056 ] ]
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[ [ 3.5722627636, 0, -1.247519342 ], [ 6.596991865e-16, 4.10229398, 2.511930596e-16 ], [ 0, 0, 5.84322093 ] ]
4
[ 40, 40, 45, 45 ]
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Rh4 Zr4
8
138.99
-67.021
-0.43
0.274
0
AB_cF16_227_a_b:Rh-Zr
-67.021739
0
0
-0.421717
-0.421717
0.375308
0.031583
AB_cF16_227_a_b:Rh-Zr
false
Rh4 Zr4
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.52717065, "alpha": 90, "b": 6.39926753, "beta": 90, "c": 4.52694118, "gamma": 90, "matrix": [ [ 4.52717065, 0, 2.772092523e-16 ], [ 0, 6.39926753, 3.918421249e-16 ], [ 0, 0, 4.52694118 ] ], "volume": 131.1480941515 }, "sites": [ { "abc": [ 0.749981, 0.874991, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.3952919713, 5.5993014953, 5.507600048999999e-16 ] }, { "abc": [ 0.250015, 0.37499099999999996, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.1318605701, 2.3996677303, 2.26347059 ] }, { "abc": [ 0.250015, 0.12500899999999998, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.1318605701, 0.7999660347, 1.182902634e-16 ] }, { "abc": [ 0.749981, 0.6250089999999999, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.3952919713, 3.9995997997, 2.26347059 ] }, { "abc": [ 0.749996, 0.375013, 0 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 3.3953598788, 2.3998085142, 3.548517212e-16 ] }, { "abc": [ 0.25, 0.8750129999999999, 0.5 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.1317926625, 5.5994422792, 2.26347059 ] }, { "abc": [ 0.25, 0.624987, 0 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.1317926625, 3.9994590158000003, 3.141985472e-16 ] }, { "abc": [ 0.749996, 0.124987, 0.5 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 3.3953598788, 0.7998252508, 2.26347059 ] } ] }
wbm-5-23270
wbm-5-23270
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[ [ 3.39529197125765, 5.59930149534223, 5.507600049575822e-16 ], [ 1.13186057005975, 2.39966773034223, 2.26347059 ], [ 1.13186057005975, 0.7999660346577699, 1.182902634054086e-16 ], [ 3.39529197125765, 3.9995997996577697, 2.2634705900000003 ], [ 3.3953598788174, 2.39980851422789, 3.548517211731145e-16 ], [ 1.1317926625, 5.5994422792278895, 2.2634705900000003 ], [ 1.1317926625, 3.99945901577211, 3.1419854718987627e-16 ], [ 3.3953598788174, 0.7998252507721101, 2.2634705900000003 ] ]
[ [ 4.52717065, 0, 2.772092523e-16 ], [ 0, 6.39926753, 3.918421249e-16 ], [ 0, 0, 4.52694118 ] ]
8
[ 40, 40, 40, 40, 45, 45, 45, 45 ]
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Pd1 Ru2 Zr1
4
63.32
-33.531
-0.318
0.175
0
AB2C_tP4_123_a_e_c:Pd-Ru-Zr
-33.530857
0
0
-0.313614
-0.313614
0.178691
0.037897
AB2C_tP4_123_a_e_c:Pd-Ru-Zr
false
Pd1 Ru2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.0097891, "alpha": 90, "b": 4.06163807, "beta": 90, "c": 4.06163807, "gamma": 90, "matrix": [ [ 4.0097891, 0, 2.455287693e-16 ], [ 6.531612175e-16, 4.06163807, 2.4870360310000003e-16 ], [ 0, 0, 4.06163807 ] ], "volume": 66.1491050878 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0, 0.5, 0.5 ], "label": "Pd", "species": [ { "element": "Pd", "occu": 1 } ], "xyz": [ 3.265806088e-16, 2.030819035, 2.030819035 ] }, { "abc": [ 0.5, 0, 0.5 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 2.00489455, 0, 2.030819035 ] }, { "abc": [ 0.5, 0.5, 0 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 2.00489455, 2.030819035, 2.4711618620000003e-16 ] } ] }
wbm-5-23271
wbm-5-23271
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
[ [ 0, 0, 0 ], [ 3.2658060875e-16, 2.030819035, 2.030819035 ], [ 2.00489455, 0, 2.030819035 ], [ 2.0048945500000004, 2.030819035, 2.471161862e-16 ] ]
[ [ 0, 0, 0 ], [ 3.2658060875e-16, 2.030819035, 2.030819035 ], [ 2.00489455, 0, 2.030819035 ], [ 2.0048945500000004, 2.030819035, 2.471161862e-16 ] ]
[ [ 4.0097891, 0, 2.455287693e-16 ], [ 6.531612175e-16, 4.06163807, 2.4870360310000003e-16 ], [ 0, 0, 4.06163807 ] ]
4
[ 40, 46, 44, 44 ]
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Pt1 Ru2 Zr1
4
63.54
-35.08
-0.486
0.077
0
AB2C_tP4_123_a_e_c:Pt-Ru-Zr
-35.079251
0
0
-0.477913
-0.477913
0.081876
0.146256
AB2C_tP4_123_a_e_c:Pt-Ru-Zr
true
Pt1 Ru2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.93934585, "alpha": 90, "b": 4.01529193, "beta": 90, "c": 4.01529193, "gamma": 90, "matrix": [ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ], "volume": 63.5123763968 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0.5, 0, 0.5 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 1.969672925, 0, 2.007645965 ] }, { "abc": [ 0.5, 0.5, 0 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 1.969672925, 2.007645965, 2.4354054239999996e-16 ] }, { "abc": [ 0, 0.5, 0.5 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 3.228540949e-16, 2.007645965, 2.007645965 ] } ] }
wbm-5-23272
wbm-5-23272
[ [ 0, 0, 0 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.5 ] ]
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[ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ]
4
[ 40, 44, 44, 78 ]
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Pu1 Ru2 Zr1
4
71.54
-41.261
0.037
0.429
0
AB2C_hR12_166_a_c_b:Pu-Ru-Zr
-41.263432
0
0
0.025217
0.025217
0.398334
0.658652
AB2C_mC8_12_a_i_d:Pu-Ru-Zr
true
Pu1 Ru2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.95749601, "alpha": 56.16404457, "b": 4.94811448, "beta": 56.24567018, "c": 4.94810725, "gamma": 56.2457492, "matrix": [ [ 4.121799137, 0, 2.7545487041000003 ], [ 1.4654953964000001, 3.8399303661, 2.7551941736 ], [ 0, 0, 4.94810725 ] ], "volume": 78.3157799093 }, "sites": [ { "abc": [ 0.750014, 0.7500049999999999, 0.750007 ], "label": "Pu", "species": [ { "element": "Pu", "occu": 1 } ], "xyz": [ 4.1905359327, 2.8799669742000003, 7.8434745722 ] }, { "abc": [ 0.250013, 0.250003, 0.250003 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.3968816132000001, 0.9599941113, 2.614521451 ] }, { "abc": [ 0.008119, 0.010532, 0.010532 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 0.0488994847, 0.0404421466, 0.1034953515 ] }, { "abc": [ 0.49189099999999997, 0.48946000000000006, 0.489458 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 2.744777276, 1.879492317, 5.1253857352 ] } ] }
wbm-5-23273
wbm-5-23273
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[ [ 4.1905359327149, 2.8799669742268303, 7.843474572178474 ], [ 1.3968816132249702, 0.9599941113160982, 2.6145214509624237 ], [ 0.0488994847081878, 0.0404421466157652, 0.10349535152194309 ], [ 2.7447772760200113, 1.8794923169913063, 5.125385735189209 ] ]
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4
[ 94, 40, 44, 44 ]
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In1 Ir1 Ru1 Zr1
4
70.2
-31.573
-0.536
-0.033
0
ABCD_cF16_216_a_c_d_b:In-Ir-Ru-Zr
-31.57268
0
0
-0.54012
-0.54012
-0.032093
0
ABCD_cF16_216_a_c_d_b:In-Ir-Ru-Zr
true
In1 Ir1 Ru1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.47238294, "alpha": 59.99999997, "b": 4.47238294, "beta": 60.00000001, "c": 4.47238294, "gamma": 59.99999999, "matrix": [ [ 3.8731972419, 0, 2.2361914693 ], [ 1.291065747, 3.6516853779, 2.236191472 ], [ 0, 0, 4.47238294 ] ], "volume": 63.2560324539 }, "sites": [ { "abc": [ 0.5, 0.5, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 2.5821314945, 1.825842689, 4.4723829407 ] }, { "abc": [ 0, 0, 0 ], "label": "In", "species": [ { "element": "In", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0.25, 0.25, 0.25 ], "label": "Ir", "species": [ { "element": "Ir", "occu": 1 } ], "xyz": [ 1.2910657472, 0.9129213445000001, 2.2361914703 ] }, { "abc": [ 0.75, 0.75, 0.75 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 3.8731972417, 2.7387640334, 6.708574411 ] } ] }
wbm-5-23274
wbm-5-23274
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
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[ [ 3.8731972419, 0, 2.2361914693 ], [ 1.291065747, 3.6516853779, 2.236191472 ], [ 0, 0, 4.47238294 ] ]
4
[ 40, 49, 77, 44 ]
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Rh2 Ru1 Zr1
4
62.49
-34.492
-0.495
0.08
0
A2BC_tP4_123_e_a_c:Rh-Ru-Zr
-34.488839
0
0
-0.484535
-0.484535
0.082381
0.050791
A2BC_tP4_123_e_a_c:Rh-Ru-Zr
true
Rh2 Ru1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.93934585, "alpha": 90, "b": 4.01529193, "beta": 90, "c": 4.01529193, "gamma": 90, "matrix": [ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ], "volume": 63.5123763968 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0, 0.5, 0.5 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 3.228540949e-16, 2.007645965, 2.007645965 ] }, { "abc": [ 0.5, 0, 0.5 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.969672925, 0, 2.007645965 ] }, { "abc": [ 0.5, 0.5, 0 ], "label": "Rh", "species": [ { "element": "Rh", "occu": 1 } ], "xyz": [ 1.969672925, 2.007645965, 2.4354054239999996e-16 ] } ] }
wbm-5-23275
wbm-5-23275
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
[ [ 0, 0, 0 ], [ 3.228540949e-16, 2.007645965, 2.007645965 ], [ 1.969672925, 0, 2.007645965 ], [ 1.9696729250000002, 2.007645965, 2.435405424e-16 ] ]
[ [ 0, 0, 0 ], [ 3.228540949e-16, 2.007645965, 2.007645965 ], [ 1.969672925, 0, 2.007645965 ], [ 1.9696729250000002, 2.007645965, 2.435405424e-16 ] ]
[ [ 3.93934585, 0, 2.412153643e-16 ], [ 6.457081898e-16, 4.01529193, 2.4586572050000003e-16 ], [ 0, 0, 4.01529193 ] ]
4
[ 40, 44, 45, 45 ]
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Ru2 Sb4 Zr2
8
168.42
-55.409
-0.409
0.09
0
AB2C_tP8_129_a_bc_c:Ru-Sb-Zr
-55.406813
-0.096
0
-0.405827
-0.501827
0.080038
0.259014
AB2C_tP8_129_a_bc_c:Ru-Sb-Zr
true
Ru2 Sb4 Zr2
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wbm-5-23276
wbm-5-23276
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8
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Ru3 Zr3
6
105.55
-57.337
-0.65
-0.367
0
AB_cP2_221_a_b:Ru-Zr
-57.337756
0
0
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0.012338
0.03624
AB_cP2_221_a_b:Ru-Zr
false
Ru3 Zr3
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.37600833, "alpha": 90, "b": 3.37600833, "beta": 90, "c": 10.05898841, "gamma": 90, "matrix": [ [ 3.37600833, 0, 2.067208898e-16 ], [ 5.429035460999999e-16, 3.37600833, 2.067208898e-16 ], [ 0, 0, 10.05898841 ] ], "volume": 114.6466388485 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0, 0, 0.6666666667000001 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 6.7059922733 ] }, { "abc": [ 0, 0, 0.33333333330000003 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 3.3529961367 ] }, { "abc": [ 0.5, 0.5, 0.833356 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 1.6880041650000002, 1.6880041650000002, 8.3827183454 ] }, { "abc": [ 0.5, 0.5, 0.166644 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 1.6880041650000002, 1.6880041650000002, 1.6762700646000002 ] }, { "abc": [ 0.5, 0.5, 0.5 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 1.6880041650000002, 1.6880041650000002, 5.029494205 ] } ] }
wbm-5-23277
wbm-5-23277
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6
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Ru4 Zr4
8
138.64
-72.157
-0.112
0.17
0
AB_cF16_227_a_b:Ru-Zr
-72.152972
0
0
-0.108072
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0.549509
0.014592
AB_cF16_227_a_b:Ru-Zr
true
Ru4 Zr4
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.52706432, "alpha": 90, "b": 6.3973445, "beta": 90, "c": 4.52662442, "gamma": 90, "matrix": [ [ 4.52706432, 0, 2.7720274150000003e-16 ], [ 0, 6.3973445, 3.917243732e-16 ], [ 0, 0, 4.52662442 ] ], "volume": 131.0964300162 }, "sites": [ { "abc": [ 0.25, 0.625012, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.13176608, 3.9984170806, 3.141331193e-16 ] }, { "abc": [ 0.75, 0.374988, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.39529824, 2.3989274194, 3.547939954e-16 ] }, { "abc": [ 0.75, 0.12501199999999998, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.39529824, 0.7997448306, 2.26331221 ] }, { "abc": [ 0.25, 0.874988, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.13176608, 5.5975996694, 2.26331221 ] }, { "abc": [ 0.25, 0.12497699999999999, 0 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 1.13176608, 0.7995209236, 1.182572224e-16 ] }, { "abc": [ 0.75, 0.875023, 0 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 3.39529824, 5.5978235764, 5.506698922999999e-16 ] }, { "abc": [ 0.75, 0.624977, 0.5 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 3.39529824, 3.9981931736, 2.26331221 ] }, { "abc": [ 0.25, 0.375023, 0.5 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 1.13176608, 2.3991513264, 2.26331221 ] } ] }
wbm-5-23278
wbm-5-23278
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8
[ 40, 40, 40, 40, 44, 44, 44, 44 ]
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Ru2 Zr2
4
70.39
-38.221
-0.648
-0.366
0
AB_oC8_63_c_c:Ru-Zr
-38.220213
0
0
-0.644003
-0.644003
0.013577
2.526362
AB_cP2_221_a_b:Ru-Zr
false
Ru2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.8070195399999998, "alpha": 90, "b": 3.85138242, "beta": 108.53221799, "c": 5.99027051, "gamma": 90, "matrix": [ [ 3.6096068528, 0, -1.2100149363 ], [ 6.193495302e-16, 3.85138242, 2.358291576e-16 ], [ 0, 0, 5.99027051 ] ], "volume": 83.2765991161 }, "sites": [ { "abc": [ 0.862567, 0.25, 0.7246889999999999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.1135277542, 0.962845605, 3.2973641921 ] }, { "abc": [ 0.137433, 0.75, 0.275311 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0.49607909860000005, 2.888536815, 1.4828913816 ] }, { "abc": [ 0.6015659999999999, 0.25, 0.203836 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 2.171416756, 0.962845605, 0.4931289345 ] }, { "abc": [ 0.39843399999999995, 0.75, 0.796164 ], "label": "Ru", "species": [ { "element": "Ru", "occu": 1 } ], "xyz": [ 1.4381900968, 2.888536815, 4.2871266392 ] } ] }
wbm-5-23279
wbm-5-23279
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4
[ 40, 40, 44, 44 ]
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Pb2 Sb2 Zr1
5
152.38
-24.814
-0.122
0.214
0
A2B2C_hR15_166_c_c_a:Pb-Sb-Zr
-24.813445
-0.0768
0
-0.116509
-0.193309
0.213873
0.960685
A2B2C_hR15_166_c_c_a:Pb-Sb-Zr
true
Pb2 Sb2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.54222513, "alpha": 76.61141846, "b": 4.54222514, "beta": 76.61141841, "c": 9.82023244, "gamma": 60.03460746, "matrix": [ [ 4.4187767338, 0, 1.051770559 ], [ 2.0817727685, 3.8976672584000003, 1.0517705575 ], [ 0, 0, 9.82023244 ] ], "volume": 169.1330914164 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0.601192, 0.601192, 0.19658699999999998 ], "label": "Sb", "species": [ { "element": "Sb", "occu": 1 } ], "xyz": [ 3.9080783564, 2.3432463744, 3.1951621256 ] }, { "abc": [ 0.398808, 0.398808, 0.8034129999999999 ], "label": "Sb", "species": [ { "element": "Sb", "occu": 1 } ], "xyz": [ 2.5924711459000003, 1.554420884, 8.7286114309 ] }, { "abc": [ 0.21233000000000002, 0.21233000000000002, 0.36249899999999996 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 1.3802616758, 0.827591689, 4.0064693245 ] }, { "abc": [ 0.787671, 0.787671, 0.637501 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 5.120294327, 3.0700794671, 7.9173063355 ] } ] }
wbm-5-23280
wbm-5-23280
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5
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Hg2 Sb1 Zr1
4
93.11
-13.73
-0.111
0.246
0
A2BC_cF16_225_c_a_b:Hg-Sb-Zr
-13.727878
-0.048
0
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0.245281
2.25059
A2BC_tI8_139_d_a_b:Hg-Sb-Zr
false
Hg2 Sb1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.49326781, "alpha": 59.95071058, "b": 5.4927557, "beta": 59.93377827, "c": 5.49409292, "gamma": 59.96964894, "matrix": [ [ 4.7541317721, 0, 2.7521305068 ], [ 1.5840493707, 4.4828643879, 2.7504689875 ], [ 0, 0, 5.49409292 ] ], "volume": 117.0908116444 }, "sites": [ { "abc": [ 0.25, 0.25, 0.25 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.5845452857, 1.120716097, 2.7491731036 ] }, { "abc": [ 0.49996, 0.499974, 0.499953 ], "label": "Hg", "species": [ { "element": "Hg", "occu": 1 } ], "xyz": [ 3.1688592208, 2.2413156395, 5.4979063873000005 ] }, { "abc": [ 0.00004, 0.000027, 0.000047 ], "label": "Hg", "species": [ { "element": "Hg", "occu": 1 } ], "xyz": [ 0.0002329346, 0.00012103730000000001, 0.00044257030000000003 ] }, { "abc": [ 0.749999, 0.7500009999999999, 0.7500009999999999 ], "label": "Sb", "species": [ { "element": "Sb", "occu": 1 } ], "xyz": [ 4.753632687, 3.3621527738, 8.2475248031 ] } ] }
wbm-5-23281
wbm-5-23281
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4
[ 40, 80, 80, 51 ]
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Ce1 Sn2 Zr1
4
100.14
-24.352
-0.464
0.129
0
AB2C_tI8_139_a_d_b:Ce-Sn-Zr
-24.354936
0
0
-0.463734
-0.463734
0.126787
0.537853
AB2C_tI8_139_a_d_b:Ce-Sn-Zr
true
Ce1 Sn2 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.18719455, "alpha": 55.3467993, "b": 5.9000903000000005, "beta": 69.33605877, "c": 5.18517288, "gamma": 55.314335, "matrix": [ [ 4.8534831472, 0, 1.8304886342 ], [ 2.3231696214, 4.2613395218, 3.3548373937 ], [ 0, 0, 5.18517288 ] ], "volume": 107.2415061477 }, "sites": [ { "abc": [ 0.24997599999999998, 0.25002399999999997, 0.24997000000000003 ], "label": "Ce", "species": [ { "element": "Ce", "occu": 1 } ], "xyz": [ 1.7941024646, 1.0654371526, 2.5925057561 ] }, { "abc": [ 0.749985, 0.750016, 0.749985 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 5.3824539449, 3.1960728228, 7.7778226233000005 ] }, { "abc": [ 0.000024, 0.9999779999999999, 0.000021 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 2.3232349953, 4.2612457724, 3.3549164076 ] }, { "abc": [ 0.50002, 0.49998000000000004, 0.500019 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.5883769906, 2.1305845341, 5.1853174852 ] } ] }
wbm-5-23282
wbm-5-23282
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4
[ 58, 40, 50, 50 ]
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Ce2 Sn2 Zr2
6
165
-39.745
-0.461
0.046
0
ABC_tP6_129_c_c_a:Ce-Sn-Zr
-39.750631
0
0
-0.461638
-0.461638
0.048371
0.410579
ABC_tP6_129_c_c_a:Ce-Sn-Zr
true
Ce2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Ce", "species": [ { "element": "Ce", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Ce", "species": [ { "element": "Ce", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23283
wbm-5-23283
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6
[ 58, 58, 40, 40, 50, 50 ]
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Dy2 Sn2 Zr2
6
183.32
-37.007
-0.447
0.138
0
ABC_tP6_129_c_c_a:Dy-Sn-Zr
-37.008431
0
0
-0.446705
-0.446705
0.138262
0.402954
ABC_tP6_129_c_c_a:Dy-Sn-Zr
true
Dy2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Dy", "species": [ { "element": "Dy", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Dy", "species": [ { "element": "Dy", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23284
wbm-5-23284
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[ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ]
6
[ 66, 66, 40, 40, 50, 50 ]
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Hf2 Sn2 Zr2
6
136.5
-47.088
-0.345
0.092
0
ABC_tP6_129_c_c_a:Hf-Sn-Zr
-47.093944
0
0
-0.344157
-0.344157
0.092346
0.304902
ABC_tP6_129_c_c_a:Hf-Sn-Zr
true
Hf2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Hf", "species": [ { "element": "Hf", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Hf", "species": [ { "element": "Hf", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23285
wbm-5-23285
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6
[ 72, 72, 40, 40, 50, 50 ]
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Ho2 Sn2 Zr2
6
156.29
-37.839
-0.595
-0.011
0
ABC_tP6_129_c_c_a:Ho-Sn-Zr
-37.841022
0
0
-0.593604
-0.593604
-0.011153
0.053935
ABC_tP6_129_c_c_a:Ho-Sn-Zr
true
Ho2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Ho", "species": [ { "element": "Ho", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Ho", "species": [ { "element": "Ho", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23286
wbm-5-23286
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6
[ 67, 67, 40, 40, 50, 50 ]
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I4 Sn1 Zr1
6
244.9
-21.949
-0.553
0.225
0
A4BC_mP6_10_mn_b_c:I-Sn-Zr
-21.950246
-0.252667
0
-0.583224
-0.835891
0.221072
1.164598
A4BC_mP6_10_mn_b_c:I-Sn-Zr
true
I4 Sn1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.53646989, "alpha": 89.50424871, "b": 7.66079167, "beta": 90, "c": 7.94491856, "gamma": 90, "matrix": [ [ 4.53646989, 0, 2.7777866649999997e-16 ], [ 0, 7.6605049068, 0.06628411370000001 ], [ 0, 0, 7.94491856 ] ], "volume": 276.0990278997 }, "sites": [ { "abc": [ 0.5, 0, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 2.268234945, 0, 3.97245928 ] }, { "abc": [ 0, 0, 0 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0, 0.769736, 0.340173 ], "label": "I", "species": [ { "element": "I", "occu": 1 } ], "xyz": [ 9.482401991e-16, 5.896566405, 2.7536680499 ] }, { "abc": [ 0.5, 0.7648900000000001, 0.825878 ], "label": "I", "species": [ { "element": "I", "occu": 1 } ], "xyz": [ 2.268234945, 5.8594435982, 6.6122335062 ] }, { "abc": [ 0.5, 0.23511, 0.174122 ], "label": "I", "species": [ { "element": "I", "occu": 1 } ], "xyz": [ 2.268234945, 1.8010613086, 1.3989691675 ] }, { "abc": [ 0, 0.230264, 0.6598269999999999 ], "label": "I", "species": [ { "element": "I", "occu": 1 } ], "xyz": [ 2.836629457e-16, 1.7639385019, 5.2575346239 ] } ] }
wbm-5-23287
wbm-5-23287
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[ [ 4.53646989, 0, 2.7777866649999997e-16 ], [ 0, 7.6605049068, 0.06628411370000001 ], [ 0, 0, 7.94491856 ] ]
6
[ 40, 50, 53, 53, 53, 53 ]
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La2 Sn2 Zr2
6
177.63
-38.343
-0.563
0.016
0
ABC_tP6_129_c_c_a:La-Sn-Zr
-38.343074
0
0
-0.559412
-0.559412
0.017289
0.410338
ABC_tP6_129_c_c_a:La-Sn-Zr
true
La2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "La", "species": [ { "element": "La", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "La", "species": [ { "element": "La", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23288
wbm-5-23288
[ [ 0.75, 0.75, 0.337873 ], [ 0.25, 0.25, 0.662127 ], [ 0.25, 0.75, 0 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.25, 0.271758 ], [ 0.75, 0.75, 0.728242 ] ]
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[ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ]
6
[ 57, 57, 40, 40, 50, 50 ]
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Lu2 Sn2 Zr2
6
152.33
-37.608
-0.574
-0.016
0
ABC_tP6_129_c_c_a:Lu-Sn-Zr
-37.610246
0
0
-0.575608
-0.575608
-0.016443
0.049681
ABC_tP6_129_c_c_a:Lu-Sn-Zr
true
Lu2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Lu", "species": [ { "element": "Lu", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Lu", "species": [ { "element": "Lu", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23289
wbm-5-23289
[ [ 0.75, 0.75, 0.337873 ], [ 0.25, 0.25, 0.662127 ], [ 0.25, 0.75, 0 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.25, 0.271758 ], [ 0.75, 0.75, 0.728242 ] ]
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[ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ]
6
[ 71, 71, 40, 40, 50, 50 ]
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Nd2 Sn2 Zr2
6
167.54
-38.075
-0.572
-0.002
0
ABC_tP6_129_c_c_a:Nd-Sn-Zr
-38.073435
0
0
-0.570439
-0.570439
-0.002053
0.286845
ABC_tP6_129_c_c_a:Nd-Sn-Zr
true
Nd2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Nd", "species": [ { "element": "Nd", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Nd", "species": [ { "element": "Nd", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23290
wbm-5-23290
[ [ 0.75, 0.75, 0.337873 ], [ 0.25, 0.25, 0.662127 ], [ 0.25, 0.75, 0 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.25, 0.271758 ], [ 0.75, 0.75, 0.728242 ] ]
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[ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ]
6
[ 60, 60, 40, 40, 50, 50 ]
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Np2 Sn2 Zr2
6
155.8
-50.805
0.034
0.406
0
ABC_tP6_129_c_c_a:Np-Sn-Zr
-50.794312
0
0
0.035981
0.035981
0.403659
0.496137
ABC_tP6_129_c_c_a:Np-Sn-Zr
true
Np2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Np", "species": [ { "element": "Np", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Np", "species": [ { "element": "Np", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23291
wbm-5-23291
[ [ 0.25, 0.75, 0 ], [ 0.75, 0.25, 0 ], [ 0.75, 0.75, 0.337873 ], [ 0.25, 0.25, 0.662127 ], [ 0.25, 0.25, 0.271758 ], [ 0.75, 0.75, 0.728242 ] ]
[ [ 1.0889438925000003, 3.2668316775, 2.667143305e-16 ], [ 3.2668316775, 1.0889438925, 2.667143305e-16 ], [ 3.2668316775000004, 3.2668316775, 2.74392695346669 ], [ 1.0889438925000001, 1.0889438925, 5.37725157653331 ], [ 1.0889438925000001, 1.0889438925, 2.20699523495574 ], [ 3.2668316775000004, 3.2668316775, 5.91418329504426 ] ]
[ [ 1.0889438925000003, 3.2668316775, 2.667143305e-16 ], [ 3.2668316775, 1.0889438925, 2.667143305e-16 ], [ 3.2668316775000004, 3.2668316775, 2.74392695346669 ], [ 1.0889438925000001, 1.0889438925, 5.37725157653331 ], [ 1.0889438925000001, 1.0889438925, 2.20699523495574 ], [ 3.2668316775000004, 3.2668316775, 5.91418329504426 ] ]
[ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ]
6
[ 40, 40, 93, 93, 50, 50 ]
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Pr2 Sn2 Zr2
6
169.78
-38.046
-0.561
0.002
0
ABC_tP6_129_c_c_a:Pr-Sn-Zr
-38.045888
0
0
-0.561581
-0.561581
0.002312
0.34269
ABC_tP6_129_c_c_a:Pr-Sn-Zr
true
Pr2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Pr", "species": [ { "element": "Pr", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Pr", "species": [ { "element": "Pr", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23292
wbm-5-23292
[ [ 0.75, 0.75, 0.337873 ], [ 0.25, 0.25, 0.662127 ], [ 0.25, 0.75, 0 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.25, 0.271758 ], [ 0.75, 0.75, 0.728242 ] ]
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[ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ]
6
[ 59, 59, 40, 40, 50, 50 ]
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Pt2 Sn2 Zr2
6
117.15
-41.857
-0.771
-0.008
0
ABC_hP6_194_c_d_a:Pt-Sn-Zr
-41.855492
0
0
-0.766449
-0.766449
0.251438
0.703773
ABC_hP6_194_c_d_a:Pt-Sn-Zr
false
Pt2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.95189971, "alpha": 90, "b": 4.95189972, "beta": 90, "c": 5.83920034, "gamma": 120.00000003, "matrix": [ [ 4.95189971, 0, 3.0321640649999996e-16 ], [ -2.4759498622000002, 4.2884709532, 3.0321640709999997e-16 ], [ 0, 0, 5.83920034 ] ], "volume": 124.0017142841 }, "sites": [ { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0, 0, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 2.91960017 ] }, { "abc": [ 0.33333333330000003, 0.6666666667000001, 0.75 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ -4.8e-9, 2.8589806355, 4.379400255 ] }, { "abc": [ 0.6666666667000001, 0.33333333330000003, 0.25 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 2.4759498526, 1.4294903177, 1.459800085 ] }, { "abc": [ 0.33333333330000003, 0.6666666667000001, 0.25 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ -4.8e-9, 2.8589806355, 1.459800085 ] }, { "abc": [ 0.6666666667000001, 0.33333333330000003, 0.75 ], "label": "Pt", "species": [ { "element": "Pt", "occu": 1 } ], "xyz": [ 2.4759498526, 1.4294903177, 4.379400255 ] } ] }
wbm-5-23293
wbm-5-23293
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[ [ 4.95189971, 0, 3.0321640649999996e-16 ], [ -2.4759498622000002, 4.2884709532, 3.0321640709999997e-16 ], [ 0, 0, 5.83920034 ] ]
6
[ 40, 40, 50, 50, 78, 78 ]
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Re2 Sn2 Zr2
6
127.4
-49.65
0.059
0.451
0
ABC_mC12_12_i_i_i:Re-Sn-Zr
-49.649214
0
0
0.059064
0.059064
0.451916
0.864621
ABC_mC12_12_i_i_i:Re-Sn-Zr
true
Re2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.76344101, "alpha": 80.25462366, "b": 5.13353947, "beta": 112.79933203, "c": 6.14193277, "gamma": 90.00801935, "matrix": [ [ 4.3912622617, 0, -1.8458564421 ], [ 0.3644833306, 5.0463153097, 0.8689540762 ], [ 0, 0, 6.14193277 ] ], "volume": 136.1033506301 }, "sites": [ { "abc": [ 0.865652, 0.311507, 0.7251449999999999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.9148440682, 1.5719625432000002, 3.1266077951 ] }, { "abc": [ 0.142036, 0.6840029999999999, 0.27806000000000003 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0.8730250182, 3.4516948108, 2.0400149554 ] }, { "abc": [ 0.196674, 0.159266, 0.387235 ], "label": "Re", "species": [ { "element": "Re", "occu": 1 } ], "xyz": [ 0.9216969162, 0.8037064541000001, 2.1537342062000002 ] }, { "abc": [ 0.811058, 0.836205, 0.616019 ], "label": "Re", "species": [ { "element": "Re", "occu": 1 } ], "xyz": [ 3.8663511709, 4.2197540936, 3.0130743921 ] }, { "abc": [ 0.58091, 0.211969, 0.155553 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 2.6281873275, 1.0696624099, 0.067310929 ] }, { "abc": [ 0.426817, 0.783596, 0.847691 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 2.1598730647, 3.9542724914000003, 5.099527161 ] } ] }
wbm-5-23295
wbm-5-23295
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6
[ 40, 40, 75, 75, 50, 50 ]
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Sm2 Sn2 Zr2
6
163.62
-38.06
-0.585
-0.005
0
ABC_tP6_129_c_c_a:Sm-Sn-Zr
-38.059006
0
0
-0.584534
-0.584534
-0.006044
0.195634
ABC_tP6_129_c_c_a:Sm-Sn-Zr
true
Sm2 Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Sm", "species": [ { "element": "Sm", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Sm", "species": [ { "element": "Sm", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23296
wbm-5-23296
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6
[ 62, 62, 40, 40, 50, 50 ]
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Sn2 Ta2 Zr2
6
128.15
-50.849
-0.338
0.027
0
ABC_tI12_139_e_c_e:Sn-Ta-Zr
-50.852784
0
0
-0.337097
-0.337097
0.030319
0.195188
ABC_tI12_139_e_c_e:Sn-Ta-Zr
true
Sn2 Ta2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.89046319, "alpha": 104.15865409, "b": 3.89046757, "beta": 104.15859764, "c": 7.97378848, "gamma": 89.99360229, "matrix": [ [ 3.772280091, 0, -0.9516337258 ], [ -0.2396219823, 3.7646651057, -0.9516385138000001 ], [ 0, 0, 7.97378848 ] ], "volume": 113.2387302924 }, "sites": [ { "abc": [ 0.676781, 0.676782, 0.353547 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 2.3908356478, 2.5478575796, 1.5310095545 ] }, { "abc": [ 0.323219, 0.323218, 0.6464529999999999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.1418224608, 1.2168075261, 4.5395066859 ] }, { "abc": [ 0, 0.5, 0 ], "label": "Ta", "species": [ { "element": "Ta", "occu": 1 } ], "xyz": [ -0.1198109911, 1.8823325528, -0.47581925690000004 ] }, { "abc": [ 0.5, 0, 0 ], "label": "Ta", "species": [ { "element": "Ta", "occu": 1 } ], "xyz": [ 1.8861400455, 0, -0.4758168629 ] }, { "abc": [ 0.13467099999999999, 0.134672, 0.268855 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 0.4757463605, 0.5069949791, 1.8874763744 ] }, { "abc": [ 0.865329, 0.865328, 0.7311449999999999 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.0569117481, 3.2576701266, 4.183039866 ] } ] }
wbm-5-23297
wbm-5-23297
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6
[ 40, 40, 73, 73, 50, 50 ]
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Sn2 Tb2 Zr2
6
158.72
-37.96
-0.599
-0.009
0
ABC_tP6_129_c_c_a:Sn-Tb-Zr
-37.960279
0
0
-0.596146
-0.596146
-0.010166
0.108054
ABC_tP6_129_c_c_a:Sn-Tb-Zr
true
Sn2 Tb2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Tb", "species": [ { "element": "Tb", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Tb", "species": [ { "element": "Tb", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23298
wbm-5-23298
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6
[ 65, 65, 40, 40, 50, 50 ]
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Sn2 U2 Zr2
6
154.13
-47.496
0.033
0.414
0
ABC_tP6_129_c_c_a:Sn-U-Zr
-47.503945
0
0
0.032243
0.032243
0.399903
0.560136
ABC_tP6_129_c_c_a:Sn-U-Zr
true
Sn2 U2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.75, 0.337873 ], "label": "U", "species": [ { "element": "U", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "U", "species": [ { "element": "U", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23299
wbm-5-23299
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6
[ 40, 40, 92, 92, 50, 50 ]
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Sn2 Zr2
4
91.19
-26.121
-0.252
0.296
0
AB_cP2_221_a_b:Sn-Zr
-26.121882
0
0
-0.251821
-0.251821
0.299315
0.156616
AB_cP2_221_a_b:Sn-Zr
false
Sn2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.80948578, "alpha": 59.99999997, "b": 5.80948578, "beta": 59.99999997, "c": 5.80948577, "gamma": 60.00000001, "matrix": [ [ 5.0311622669, 0, 2.9047428926 ], [ 1.6770540859, 4.743425276, 2.9047428926 ], [ 0, 0, 5.80948577 ] ], "volume": 138.6430424857 }, "sites": [ { "abc": [ 0.5, 0.5, 0.5 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.3541081764, 2.371712638, 5.8094857776 ] }, { "abc": [ 0, 0, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0, 0, 0 ] }, { "abc": [ 0.25, 0.25, 0.25 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.6770540882, 1.185856319, 2.9047428888 ] }, { "abc": [ 0.75, 0.75, 0.75 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 5.0311622646, 3.557568957, 8.7142286665 ] } ] }
wbm-5-23300
wbm-5-23300
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
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4
[ 40, 40, 50, 50 ]
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Sn2 Yb2 Zr2
6
164.47
-31.051
-0.48
0.1
0
ABC_tP6_129_c_c_a:Sn-Yb-Zr
-31.051892
0
0
-0.476349
-0.476349
0.097722
0.341986
ABC_tP6_129_c_c_a:Sn-Yb-Zr
true
Sn2 Yb2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Yb", "species": [ { "element": "Yb", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Yb", "species": [ { "element": "Yb", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Sn", "species": [ { "element": "Sn", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23301
wbm-5-23301
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6
[ 70, 70, 40, 40, 50, 50 ]
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Pb2 Tb1 Zr1
4
112.56
-21.353
-0.193
0.153
0
A2BC_tI8_139_d_a_b:Pb-Tb-Zr
-21.349296
0
0
-0.185499
-0.185499
0.131339
0.390473
A2BC_tI8_139_d_a_b:Pb-Tb-Zr
true
Pb2 Tb1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.9855135, "alpha": 65.20322576, "b": 5.55500737, "beta": 57.3982381, "c": 5.55451954, "gamma": 57.40145611, "matrix": [ [ 5.0424110267, 0, 3.2249748675 ], [ 2.0624495752, 4.6017990774, 2.3297755004000003 ], [ 0, 0, 5.55451954 ] ], "volume": 128.8879735182 }, "sites": [ { "abc": [ 0.75, 0.75, 0.75 ], "label": "Tb", "species": [ { "element": "Tb", "occu": 1 } ], "xyz": [ 5.3286454514, 3.451349308, 8.3319524309 ] }, { "abc": [ 0.25, 0.25, 0.25 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.7762151505000001, 1.1504497693, 2.777317477 ] }, { "abc": [ 0.999981, 0.9999969999999999, 0.000041 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 7.1047586087, 4.601785272, 5.5549098394000005 ] }, { "abc": [ 0.500019, 0.500003, 0.499959 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 3.5525322941, 2.3009133441, 5.5544754825 ] } ] }
wbm-5-23302
wbm-5-23302
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.999981, 0.9999969999999999, 0.000041 ], [ 0.500019, 0.500003, 0.499959 ] ]
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4
[ 65, 40, 82, 82 ]
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Te6 Zr3
9
284
-52.419
-0.88
-0.071
0
A2B_hP3_164_d_a:Te-Zr
-52.419653
-0.281333
0
-0.879639
-1.160973
0.00111
0.216139
A2B_hP3_164_d_a:Te-Zr
false
Te6 Zr3
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.5382978099999995, "alpha": 103.89945003, "b": 8.58219618, "beta": 89.98981479, "c": 10.70613392, "gamma": 105.34498195, "matrix": [ [ 4.5382977383, 0, 0.0008067525 ], [ -2.2707420714, 8.0154606698, -2.061604222 ], [ 0, 0, 10.70613392 ] ], "volume": 389.4521840407 }, "sites": [ { "abc": [ 0.335261, 0.66525, 0.6659339999999999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 0.010903075100000001, 5.3322852106, 5.7583668498 ] }, { "abc": [ 0.66859, 0.331889, 0.332621 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 2.2806261695, 2.6602432262, 2.8774005936 ] }, { "abc": [ 0.001939, 0.998593, 0.999269 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ -2.258747378, 8.0041829166, 8.6396057555 ] }, { "abc": [ 0.366253, 0.7274600000000001, 0.9684579999999999 ], "label": "Te", "species": [ { "element": "Te", "occu": 1 } ], "xyz": [ 0.010291134300000001, 5.8309270188, 8.8690019121 ] }, { "abc": [ 0.637597, 0.269736, 0.030109 ], "label": "Te", "species": [ { "element": "Te", "occu": 1 } ], "xyz": [ 2.2811041397, 2.1620582992, -0.2332235072 ] }, { "abc": [ 0.699575, 0.39411799999999997, 0.6351439999999999 ], "label": "Te", "species": [ { "element": "Te", "occu": 1 } ], "xyz": [ 2.2799393166, 3.1590373283, 5.9879857736 ] }, { "abc": [ 0.9709200000000001, 0.9363929999999999, 0.696755 ], "label": "Te", "species": [ { "element": "Te", "occu": 1 } ], "xyz": [ 2.2800170596, 7.505621263, 5.5298638693 ] }, { "abc": [ 0.032914, 0.060752999999999995, 0.301791 ], "label": "Te", "species": [ { "element": "Te", "occu": 1 } ], "xyz": [ 0.011419138700000001, 0.4869632821, 3.105792774 ] }, { "abc": [ 0.304243, 0.603028, 0.363421 ], "label": "Te", "species": [ { "element": "Te", "occu": 1 } ], "xyz": [ 0.011424269, 4.8335472167999995, 2.6478742733000002 ] } ] }
wbm-5-23303
wbm-5-23303
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9
[ 40, 40, 40, 52, 52, 52, 52, 52, 52 ]
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I2 Te2 Zr2
6
203.35
-31.883
-0.911
0.021
0
ABC_oP6_59_a_a_b:I-Te-Zr
-31.885257
-0.267
0
-0.926076
-1.193076
0.019279
0.352661
ABC_oP6_59_a_a_b:I-Te-Zr
true
I2 Te2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.8971935, "alpha": 90, "b": 5.31988747, "beta": 90, "c": 9.17475375, "gamma": 90, "matrix": [ [ 3.8971935, 0, 2.386342773e-16 ], [ 8.555031533999999e-16, 5.31988747, 3.257491581e-16 ], [ 0, 0, 9.17475375 ] ], "volume": 190.216782811 }, "sites": [ { "abc": [ 0, 0.5, 0.9114359999999999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 4.2775157669999995e-16, 2.659943735, 8.3622008589 ] }, { "abc": [ 0.5, 0, 0.08857799999999999 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.94859675, 0, 0.8126813377000001 ] }, { "abc": [ 0.5, 0.5, 0.121635 ], "label": "Te", "species": [ { "element": "Te", "occu": 1 } ], "xyz": [ 1.94859675, 2.659943735, 1.1159711724 ] }, { "abc": [ 0, 0, 0.878363 ], "label": "Te", "species": [ { "element": "Te", "occu": 1 } ], "xyz": [ 0, 0, 8.0587642281 ] }, { "abc": [ 0.5, 0.5, 0.6674709999999999 ], "label": "I", "species": [ { "element": "I", "occu": 1 } ], "xyz": [ 1.94859675, 2.659943735, 6.1238820603 ] }, { "abc": [ 0, 0, 0.332516 ], "label": "I", "species": [ { "element": "I", "occu": 1 } ], "xyz": [ 0, 0, 3.0507524179 ] } ] }
wbm-5-23304
wbm-5-23304
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6
[ 40, 40, 52, 52, 53, 53 ]
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Tl2 Zr2
4
92.16
-21.578
0.062
0.141
0
AB_cP2_221_a_b:Tl-Zr
-21.579593
0
0
0.060252
0.060252
0.139899
0.029811
AB_cP2_221_a_b:Tl-Zr
false
Tl2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.09864918, "alpha": 59.9920605, "b": 5.09898138, "beta": 59.99872657, "c": 5.09848218, "gamma": 59.98959461, "matrix": [ [ 4.4155030536, 0, 2.5494227276 ], [ 1.4724840533, 4.1627369244, 2.5501025713 ], [ 0, 0, 5.09848218 ] ], "volume": 93.7130473586 }, "sites": [ { "abc": [ 0.250003, 0.249999, 0.250002 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.4720085508, 1.0406800684, 2.5495171649 ] }, { "abc": [ 0.75, 0.7500049999999999, 0.749989 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 4.4159976926, 3.122073507, 7.6484622764 ] }, { "abc": [ 0.999999, 0.9999979999999999, 0.000004 ], "label": "Tl", "species": [ { "element": "Tl", "occu": 1 } ], "xyz": [ 5.8879797465, 4.162728599, 5.0995380432 ] }, { "abc": [ 0.49999899999999997, 0.49999899999999997, 0.500003 ], "label": "Tl", "species": [ { "element": "Tl", "occu": 1 } ], "xyz": [ 2.9439876655, 2.0813642995, 5.0990139354 ] } ] }
wbm-5-23305
wbm-5-23305
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4
[ 40, 40, 81, 81 ]
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Pb2 Tm1 Zr1
4
108.43
-21.085
-0.163
0.126
0
A2BC_tI8_139_d_a_b:Pb-Tm-Zr
-21.081939
0
0
-0.15831
-0.15831
0.11399
0.54647
A2BC_tI8_139_d_a_b:Pb-Tm-Zr
true
Pb2 Tm1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.92522505, "alpha": 64.65229992, "b": 5.53861794, "beta": 57.65729461, "c": 5.53777759, "gamma": 57.66279916, "matrix": [ [ 5.0060053023, 0, 3.1698900307 ], [ 2.0051703429, 4.5862050051, 2.3711398593 ], [ 0, 0, 5.53777759 ] ], "volume": 127.1394354654 }, "sites": [ { "abc": [ 0.75, 0.75, 0.75 ], "label": "Tm", "species": [ { "element": "Tm", "occu": 1 } ], "xyz": [ 5.2583817339, 3.4396537538, 8.30910561 ] }, { "abc": [ 0.25, 0.25, 0.25 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.7527939113, 1.1465512513, 2.76970187 ] }, { "abc": [ 0.9999739999999999, 0.0000049999999999999996, 0.000047 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 5.005885172, 0.000022931, 3.1700797448 ] }, { "abc": [ 0.500026, 0.49999499999999997, 0.499953 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 3.5057079529, 2.2930795715, 5.5392140259 ] } ] }
wbm-5-23306
wbm-5-23306
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4
[ 69, 40, 82, 82 ]
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Pb2 Tm2 Zr2
6
171.01
-35.591
-0.356
-0.059
0
ABC_tP6_129_c_c_a:Pb-Tm-Zr
-35.593295
0
0
-0.353516
-0.353516
-0.020498
0.125237
ABC_tP6_129_c_c_a:Pb-Tm-Zr
true
Pb2 Tm2 Zr2
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.35577557, "alpha": 90, "b": 4.35577557, "beta": 90, "c": 8.12117853, "gamma": 90, "matrix": [ [ 4.35577557, 0, 2.667143305e-16 ], [ 7.004621351e-16, 4.35577557, 2.667143305e-16 ], [ 0, 0, 8.12117853 ] ], "volume": 154.081340219 }, "sites": [ { "abc": [ 0.75, 0.75, 0.337873 ], "label": "Tm", "species": [ { "element": "Tm", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 2.7439269535 ] }, { "abc": [ 0.25, 0.25, 0.662127 ], "label": "Tm", "species": [ { "element": "Tm", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 5.3772515765 ] }, { "abc": [ 0.25, 0.75, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.0889438925, 3.2668316775, 2.667143305e-16 ] }, { "abc": [ 0.75, 0.25, 0 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 3.2668316775, 1.0889438925, 2.667143305e-16 ] }, { "abc": [ 0.25, 0.25, 0.271758 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 1.0889438925, 1.0889438925, 2.206995235 ] }, { "abc": [ 0.75, 0.75, 0.728242 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 3.2668316775, 3.2668316775, 5.914183295 ] } ] }
wbm-5-23307
wbm-5-23307
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6
[ 69, 69, 40, 40, 82, 82 ]
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Pb2 Yb1 Zr1
4
113.16
-18.109
-0.157
0.219
0
A2BC_tI8_139_d_a_b:Pb-Yb-Zr
-18.108613
0
0
-0.149028
-0.149028
0.192635
0.939303
A2BC_tI8_139_d_a_b:Pb-Yb-Zr
true
Pb2 Yb1 Zr1
{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.8812681300000005, "alpha": 62.58206374, "b": 5.66039065, "beta": 58.70031436, "c": 5.66035116, "gamma": 58.70055741, "matrix": [ [ 5.02531825, 0, 3.0554036237 ], [ 1.8567576229, 4.6689095757, 2.6064836109 ], [ 0, 0, 5.66035116 ] ], "volume": 132.8074409626 }, "sites": [ { "abc": [ 0.75, 0.75, 0.75 ], "label": "Yb", "species": [ { "element": "Yb", "occu": 1 } ], "xyz": [ 5.1615569046, 3.5016821818, 8.491678796 ] }, { "abc": [ 0.25, 0.25, 0.25 ], "label": "Zr", "species": [ { "element": "Zr", "occu": 1 } ], "xyz": [ 1.7205189682, 1.1672273939, 2.8305595987 ] }, { "abc": [ 0.999976, 0.000024999999999999998, 0.000022 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 5.0252440613, 0.0001167227, 3.0555199838 ] }, { "abc": [ 0.500024, 0.499975, 0.499978 ], "label": "Pb", "species": [ { "element": "Pb", "occu": 1 } ], "xyz": [ 3.4411121251, 2.3343380651, 5.6610028372 ] } ] }
wbm-5-23308
wbm-5-23308
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4
[ 70, 40, 82, 82 ]
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