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{
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{
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"structure_string": "Tb3 Pr1\n1.0\n-2.553680 2.553680 5.078510\n2.553680 -2.553680 5.078510\n2.553680 2.553680 -5.078510\nTb Pr\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Pr\n",
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{
"id": "mp-1221977",
"created_at": "2022-09-04T14:47:54.882330Z",
"structure_string": "Mn4 Te3 Se1\n1.0\n2.065860 -3.578174 0.000000\n2.065860 3.578174 0.000000\n0.000000 0.000000 11.901783\nMn Te Se\n4 3 1\ndirect\n0.000000 0.000000 0.115003 Mn\n0.000000 0.000000 0.625656 Mn\n0.000000 0.000000 0.374344 Mn\n0.000000 0.000000 0.884997 Mn\n0.666667 0.333333 0.500000 Te\n0.333333 0.666667 0.247889 Te\n0.333333 0.666667 0.752111 Te\n0.666667 0.333333 0.000000 Se\n",
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{
"id": "mp-1097873",
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"structure_string": "Nd1 B4\n1.0\n3.301189 2.806126 0.000000\n-3.301189 2.806126 0.000000\n0.000000 2.683898 3.300401\nNd B\n1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.761893 0.498889 0.736088 B\n0.501111 0.238107 0.263912 B\n0.238107 0.501111 0.263912 B\n0.498889 0.761893 0.736088 B\n",
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},
{
"id": "mp-1224737",
"created_at": "2022-09-04T14:47:54.885481Z",
"structure_string": "Fe2 Cu1 Ni1 Pt4\n1.0\n2.719927 0.000000 0.000000\n0.000000 2.719927 0.000000\n0.000000 0.000000 14.886987\nFe Cu Ni Pt\n2 1 1 4\ndirect\n0.000000 0.000000 0.498876 Fe\n0.000000 0.000000 0.750639 Fe\n0.000000 0.000000 0.001642 Cu\n0.000000 0.000000 0.248539 Ni\n0.500000 0.500000 0.127822 Pt\n0.500000 0.500000 0.373683 Pt\n0.500000 0.500000 0.624501 Pt\n0.500000 0.500000 0.874299 Pt\n",
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{
"id": "mp-1180426",
"created_at": "2022-09-04T14:47:54.898556Z",
"structure_string": "Na4 Ge2 S6 O14\n1.0\n6.826531 0.000000 0.000000\n0.519914 7.291080 0.000000\n1.002855 3.197291 9.054667\nNa Ge S O\n4 2 6 14\ndirect\n0.209388 0.387962 0.561282 Na\n0.790612 0.612038 0.438718 Na\n0.528624 0.425741 0.789027 Na\n0.471376 0.574259 0.210973 Na\n0.100786 0.016567 0.129450 Ge\n0.899214 0.983433 0.870550 Ge\n0.973616 0.415920 0.099547 S\n0.026384 0.584080 0.900453 S\n0.214589 0.944393 0.425921 S\n0.785411 0.055607 0.574079 S\n0.255108 0.999305 0.890728 S\n0.744892 0.000695 0.109272 S\n0.178794 0.743155 0.173329 O\n0.821206 0.256845 0.826671 O\n0.040268 0.817096 0.468479 O\n0.959732 0.182904 0.531521 O\n0.483510 0.410269 0.041193 O\n0.516490 0.589731 0.958807 O\n0.412329 0.627745 0.576195 O\n0.587671 0.372255 0.423805 O\n0.338031 0.187222 0.777856 O\n0.661969 0.812778 0.222144 O\n0.086841 0.575268 0.268812 O\n0.913159 0.424732 0.731188 O\n0.604108 0.166943 0.471292 O\n0.395892 0.833057 0.528708 O\n",
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"formula_full": "Na4 Ge2 S6 O14",
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{
"id": "mp-1247219",
"created_at": "2022-09-04T14:47:54.901192Z",
"structure_string": "Co4 C6 N12\n1.0\n9.623960 -0.262956 -0.161663\n1.584537 5.033993 -0.000019\n-25.702841 8.090470 4.979325\nCo C N\n4 6 12\ndirect\n0.000045 0.999972 0.164874 Co\n0.999965 0.000025 0.664847 Co\n0.999957 0.000027 0.835146 Co\n0.000036 0.999975 0.335170 Co\n0.964432 0.678516 0.071486 C\n-0.000004 0.678531 0.750005 C\n0.035570 0.642961 0.428530 C\n0.964393 0.357062 0.571474 C\n0.035597 0.321480 0.928541 C\n0.000009 0.321455 0.250014 C\n0.871742 0.755871 0.084955 N\n0.139360 0.616533 0.840826 N\n0.988972 0.627577 0.457365 N\n0.871751 0.372390 0.584956 N\n0.988939 0.383470 0.957351 N\n0.139377 0.244122 0.340830 N\n0.128249 0.244125 0.915062 N\n0.860617 0.383486 0.159186 N\n0.011068 0.372404 0.542668 N\n0.128260 0.627595 0.415065 N\n0.011028 0.616548 0.042655 N\n0.860643 0.755875 0.659193 N\n",
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{
"id": "mp-1189617",
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"structure_string": "Gd6 Cu6 Sb8\n1.0\n-4.834344 4.834344 4.834344\n4.834344 -4.834344 4.834344\n4.834344 4.834344 -4.834344\nGd Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 Gd\n0.625000 0.750000 0.375000 Gd\n0.250000 0.125000 0.875000 Gd\n0.750000 0.375000 0.625000 Gd\n0.125000 0.875000 0.250000 Gd\n0.375000 0.625000 0.750000 Gd\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.659057 0.500000 0.000000 Sb\n0.500000 0.000000 0.659057 Sb\n0.000000 0.659057 0.500000 Sb\n0.840943 0.840943 0.840943 Sb\n0.500000 0.000000 0.159057 Sb\n0.159057 0.500000 0.000000 Sb\n0.000000 0.159057 0.500000 Sb\n0.340943 0.340943 0.340943 Sb\n",
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{
"id": "mp-559691",
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"structure_string": "Ca4 Al4 Si2 O14\n1.0\n7.676362 0.000000 0.000000\n0.000000 7.676362 0.000000\n0.000000 0.000000 5.190828\nCa Al Si O\n4 4 2 14\ndirect\n0.844402 0.344402 0.483863 Ca\n0.155598 0.655598 0.483863 Ca\n0.655598 0.844402 0.516137 Ca\n0.344402 0.155598 0.516137 Ca\n0.643940 0.143940 0.025427 Al\n0.356060 0.856060 0.025427 Al\n0.856060 0.643940 0.974573 Al\n0.143940 0.356060 0.974573 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.644498 0.144498 0.691929 O\n0.406852 0.651362 0.177933 O\n0.355502 0.855502 0.691929 O\n0.348638 0.406852 0.822067 O\n0.144498 0.355502 0.308071 O\n0.651362 0.593148 0.822067 O\n0.848638 0.093148 0.177933 O\n0.500000 0.000000 0.179495 O\n0.000000 0.500000 0.820505 O\n0.151362 0.906852 0.177933 O\n0.093148 0.151362 0.822067 O\n0.855502 0.644498 0.308071 O\n0.906852 0.848638 0.822067 O\n0.593148 0.348638 0.177933 O\n",
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{
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"structure_string": "Mg8 Ga16 O32\n1.0\n2.989172 5.127635 0.000000\n-2.989172 5.127635 0.000000\n0.000000 3.373906 19.360927\nMg Ga O\n8 16 32\ndirect\n0.005742 0.005742 0.998780 Mg\n0.254911 0.254911 0.252327 Mg\n0.783327 0.783327 0.156553 Mg\n0.031657 0.031657 0.407577 Mg\n0.281280 0.281280 0.656373 Mg\n0.155776 0.155776 0.531795 Mg\n0.532786 0.532786 0.905298 Mg\n0.405982 0.405982 0.781382 Mg\n0.305821 0.305821 0.061575 Ga\n0.555560 0.555560 0.311615 Ga\n0.507173 0.507173 0.499705 Ga\n0.657229 0.657229 0.027978 Ga\n0.785067 0.271995 0.156664 Ga\n0.271995 0.785067 0.156664 Ga\n0.758020 0.758020 0.746327 Ga\n0.906694 0.906694 0.278423 Ga\n0.804652 0.804652 0.565329 Ga\n0.032599 0.526325 0.408022 Ga\n0.526325 0.032599 0.408022 Ga\n0.054942 0.054942 0.814722 Ga\n0.281441 0.780916 0.656517 Ga\n0.780916 0.281441 0.656517 Ga\n0.533665 0.027002 0.905352 Ga\n0.027002 0.533665 0.905352 Ga\n0.946400 0.473889 0.094545 O\n0.591377 0.591377 0.213246 O\n0.473889 0.946400 0.094545 O\n0.475200 0.475200 0.094883 O\n0.195908 0.724372 0.344611 O\n0.084473 0.084473 0.216747 O\n0.840217 0.840217 0.464392 O\n0.724372 0.195908 0.344611 O\n0.087807 0.623465 0.217545 O\n0.972487 0.972487 0.100657 O\n0.725446 0.725446 0.344723 O\n0.623465 0.087807 0.217545 O\n0.341920 0.341920 0.466930 O\n0.450235 0.968839 0.596813 O\n0.091105 0.091105 0.715072 O\n0.968839 0.450235 0.596813 O\n0.344153 0.858427 0.466842 O\n0.221741 0.221741 0.355003 O\n0.972435 0.972435 0.596921 O\n0.858427 0.344153 0.466842 O\n0.589570 0.589570 0.715328 O\n0.701018 0.217879 0.847041 O\n0.342011 0.342011 0.963986 O\n0.593566 0.113219 0.715476 O\n0.217879 0.701018 0.847041 O\n0.471356 0.471356 0.598471 O\n0.221770 0.221770 0.847453 O\n0.113219 0.593566 0.715476 O\n0.832418 0.832418 0.965053 O\n0.836909 0.378084 0.966004 O\n0.721739 0.721739 0.844511 O\n0.378084 0.836909 0.966004 O\n",
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"updated_at": "2021-11-28T01:38:28.491000Z",
"spacegroup": 8
},
{
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"created_at": "2022-09-04T14:47:54.907362Z",
"structure_string": "Mg30 Nb1 Cd1 O32\n1.0\n8.590865 0.000000 0.000000\n0.000000 8.590865 0.000000\n0.000000 0.000000 8.587230\nMg Nb Cd O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249616 0.249616 0.000000 Mg\n0.750384 0.249616 0.000000 Mg\n0.249616 0.750384 0.000000 Mg\n0.750384 0.750384 0.000000 Mg\n0.250028 0.250028 0.500000 Mg\n0.749972 0.250028 0.500000 Mg\n0.250028 0.749972 0.500000 Mg\n0.749972 0.749972 0.500000 Mg\n0.251812 0.000000 0.251766 Mg\n0.748188 0.000000 0.251766 Mg\n0.247811 0.500000 0.252270 Mg\n0.752189 0.500000 0.252270 Mg\n0.251812 0.000000 0.748234 Mg\n0.748188 0.000000 0.748234 Mg\n0.247811 0.500000 0.747730 Mg\n0.752189 0.500000 0.747730 Mg\n0.000000 0.251812 0.251766 Mg\n0.500000 0.247811 0.252270 Mg\n0.000000 0.748188 0.251766 Mg\n0.500000 0.752189 0.252270 Mg\n0.000000 0.251812 0.748234 Mg\n0.500000 0.247811 0.747730 Mg\n0.000000 0.748188 0.748234 Mg\n0.500000 0.752189 0.747730 Mg\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.262223 O\n0.500000 0.000000 0.253196 O\n0.000000 0.500000 0.253196 O\n0.500000 0.500000 0.264139 O\n0.000000 0.000000 0.737777 O\n0.500000 0.000000 0.746804 O\n0.000000 0.500000 0.746804 O\n0.500000 0.500000 0.735861 O\n0.250164 0.250164 0.249383 O\n0.749836 0.250164 0.249383 O\n0.250164 0.749836 0.249383 O\n0.749836 0.749836 0.249383 O\n0.250164 0.250164 0.750617 O\n0.749836 0.250164 0.750617 O\n0.250164 0.749836 0.750617 O\n0.749836 0.749836 0.750617 O\n0.260875 0.000000 0.000000 O\n0.739125 0.000000 0.000000 O\n0.237333 0.500000 0.000000 O\n0.762667 0.500000 0.000000 O\n0.250959 0.000000 0.500000 O\n0.749041 0.000000 0.500000 O\n0.248469 0.500000 0.500000 O\n0.751531 0.500000 0.500000 O\n0.000000 0.260875 0.000000 O\n0.500000 0.237333 0.000000 O\n0.000000 0.739125 0.000000 O\n0.500000 0.762667 0.000000 O\n0.000000 0.250959 0.500000 O\n0.500000 0.248469 0.500000 O\n0.000000 0.749041 0.500000 O\n0.500000 0.751531 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Cd-Mg-Nb-O",
"density": 3.7898768043080033,
"density_atomic": 0.10098412108585142,
"volume": 633.7630046370414,
"volume_molar": 5.963453160007494,
"formula_full": "Mg30 Nb1 Cd1 O32",
"formula_reduced": "Mg30NbCdO32",
"formula_anonymous": "ABC30D32",
"energy": -403.93089065,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.94689065,
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"updated_at": "2021-11-28T01:38:15.073000Z",
"spacegroup": 123
},
{
"id": "mp-1159",
"created_at": "2022-09-04T14:47:55.072576Z",
"structure_string": "Zr4 Fe2\n1.0\n-3.138802 3.138802 2.868279\n3.138802 -3.138802 2.868279\n3.138802 3.138802 -2.868279\nZr Fe\n4 2\ndirect\n0.678284 0.178284 0.856567 Zr\n0.321716 0.821716 0.143433 Zr\n0.821716 0.678284 0.500000 Zr\n0.178284 0.321716 0.500000 Zr\n0.750000 0.750000 0.000000 Fe\n0.250000 0.250000 0.000000 Fe\n",
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"nelements": 2,
"elements": [
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"Fe"
],
"chemical_system": "Fe-Zr",
"density": 7.00133973662212,
"density_atomic": 0.05308135792963752,
"volume": 113.03403368002293,
"volume_molar": 11.345114358194648,
"formula_full": "Zr4 Fe2",
"formula_reduced": "Zr2Fe",
"formula_anonymous": "AB2",
"energy": -51.95663802999999,
"energy_per_atom": -8.659439671666666,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -51.95663802999999,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:13.850000Z",
"spacegroup": 140
}
]
}