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{
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{
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{
"id": "mp-30445",
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"structure_string": "Zr2 Be26\n1.0\n0.000000 4.997859 4.997859\n4.997859 0.000000 4.997859\n4.997859 4.997859 0.000000\nZr Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.206988 0.793012 0.561922 Be\n0.061922 0.293012 0.706988 Be\n0.706988 0.938078 0.061922 Be\n0.061922 0.938078 0.293012 Be\n0.938078 0.061922 0.706988 Be\n0.938078 0.293012 0.061922 Be\n0.706988 0.061922 0.293012 Be\n0.561922 0.793012 0.438078 Be\n0.438078 0.793012 0.206988 Be\n0.793012 0.438078 0.561922 Be\n0.438078 0.206988 0.561922 Be\n0.793012 0.561922 0.206988 Be\n0.561922 0.206988 0.793012 Be\n0.206988 0.438078 0.793012 Be\n0.206988 0.561922 0.438078 Be\n0.706988 0.293012 0.938078 Be\n0.293012 0.061922 0.938078 Be\n0.293012 0.938078 0.706988 Be\n0.061922 0.706988 0.938078 Be\n0.938078 0.706988 0.293012 Be\n0.293012 0.706988 0.061922 Be\n0.561922 0.438078 0.206988 Be\n0.793012 0.206988 0.438078 Be\n0.438078 0.561922 0.793012 Be\n",
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{
"id": "mp-556155",
"created_at": "2022-09-04T14:44:12.321888Z",
"structure_string": "Zn20 S20\n1.0\n1.926852 -3.337405 0.000000\n1.926852 3.337405 0.000000\n0.000000 0.000000 62.987478\nZn S\n20 20\ndirect\n0.000000 0.000000 0.400014 Zn\n0.666667 0.333333 0.449998 Zn\n0.333333 0.666667 0.650000 Zn\n0.333333 0.666667 0.949998 Zn\n0.333333 0.666667 0.200003 Zn\n0.000000 0.000000 0.599997 Zn\n0.666667 0.333333 0.550014 Zn\n0.666667 0.333333 0.900003 Zn\n0.000000 0.000000 0.299998 Zn\n0.333333 0.666667 0.350000 Zn\n0.666667 0.333333 0.750003 Zn\n0.666667 0.333333 0.100003 Zn\n0.333333 0.666667 0.800003 Zn\n0.000000 0.000000 0.999999 Zn\n0.333333 0.666667 0.050014 Zn\n0.000000 0.000000 0.850003 Zn\n0.000000 0.000000 0.150003 Zn\n0.000000 0.000000 0.700014 Zn\n0.666667 0.333333 0.250003 Zn\n0.333333 0.666667 0.500000 Zn\n0.666667 0.333333 0.587495 S\n0.000000 0.000000 0.887497 S\n0.000000 0.000000 0.037528 S\n0.333333 0.666667 0.987466 S\n0.333333 0.666667 0.087495 S\n0.666667 0.333333 0.287496 S\n0.000000 0.000000 0.337467 S\n0.000000 0.000000 0.637466 S\n0.000000 0.000000 0.737495 S\n0.333333 0.666667 0.237498 S\n0.666667 0.333333 0.487466 S\n0.666667 0.333333 0.937497 S\n0.666667 0.333333 0.787497 S\n0.333333 0.666667 0.537528 S\n0.333333 0.666667 0.687528 S\n0.333333 0.666667 0.837496 S\n0.000000 0.000000 0.187496 S\n0.333333 0.666667 0.387528 S\n0.666667 0.333333 0.137496 S\n0.000000 0.000000 0.437495 S\n",
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"elements": [
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"volume": 810.1053227939216,
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"formula_full": "Zn20 S20",
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"spacegroup": 156
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{
"id": "mp-1191262",
"created_at": "2022-09-04T14:44:18.619273Z",
"structure_string": "Ga18 Ir4\n1.0\n6.433134 0.000000 0.000000\n0.000000 6.502479 0.000000\n0.000000 0.573226 8.989949\nGa Ir\n18 4\ndirect\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.515829 0.398962 0.233252 Ga\n0.015829 0.601038 0.266748 Ga\n0.484171 0.601038 0.766748 Ga\n0.984171 0.398962 0.733252 Ga\n0.219440 0.102182 0.273878 Ga\n0.719440 0.897818 0.226122 Ga\n0.780560 0.897818 0.726122 Ga\n0.280560 0.102182 0.773878 Ga\n0.298676 0.388579 0.500298 Ga\n0.798676 0.611421 0.999702 Ga\n0.701324 0.611421 0.499702 Ga\n0.201324 0.388579 0.000298 Ga\n0.899395 0.213071 0.457516 Ga\n0.399395 0.786929 0.042484 Ga\n0.100605 0.786929 0.542484 Ga\n0.600605 0.213071 0.957516 Ga\n0.875812 0.261494 0.166916 Ir\n0.375812 0.738506 0.333084 Ir\n0.124188 0.738506 0.833084 Ir\n0.624188 0.261494 0.666916 Ir\n",
"nsites": 22,
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"formula_full": "Ga18 Ir4",
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{
"id": "mp-1247",
"created_at": "2022-09-04T14:44:16.792770Z",
"structure_string": "Sb8 Ir4\n1.0\n6.639613 0.000000 0.000000\n0.000000 6.693588 0.000000\n0.000000 2.863819 6.161753\nSb Ir\n8 4\ndirect\n0.134971 0.149073 0.121161 Sb\n0.634971 0.850927 0.378839 Sb\n0.865029 0.850927 0.878839 Sb\n0.365029 0.149073 0.621161 Sb\n0.637446 0.344606 0.821298 Sb\n0.137446 0.655394 0.678702 Sb\n0.362554 0.655394 0.178702 Sb\n0.862554 0.344606 0.321298 Sb\n0.499018 0.271693 0.208930 Ir\n0.999018 0.728307 0.291070 Ir\n0.500982 0.728307 0.791070 Ir\n0.000982 0.271693 0.708930 Ir\n",
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{
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"structure_string": "K6 Tm2\n1.0\n4.292763 -7.435283 0.000000\n4.292763 7.435283 0.000000\n0.000000 0.000000 7.079138\nK Tm\n6 2\ndirect\n0.171584 0.343168 0.250000 K\n0.656832 0.828416 0.250000 K\n0.171584 0.828416 0.250000 K\n0.828416 0.656832 0.750000 K\n0.343168 0.171584 0.750000 K\n0.828416 0.171584 0.750000 K\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -226.80776509000003,
"band_gap": 0.4255,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0014327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.296000Z",
"spacegroup": 62
},
{
"id": "mp-10910",
"created_at": "2022-09-04T14:44:12.369938Z",
"structure_string": "Al4 Ru2\n1.0\n0.000000 4.029420 4.420188\n2.370067 0.000000 4.420188\n2.370067 4.029420 0.000000\nAl Ru\n4 2\ndirect\n0.579071 0.920929 0.579071 Al\n0.920929 0.579071 0.920929 Al\n0.670929 0.329071 0.670929 Al\n0.329071 0.670929 0.329071 Al\n0.250000 0.250000 0.250000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Al",
"Ru"
],
"chemical_system": "Al-Ru",
"density": 6.098591757456369,
"density_atomic": 0.0710685332649837,
"volume": 84.42554987913715,
"volume_molar": 8.473709085209416,
"formula_full": "Al4 Ru2",
"formula_reduced": "Al2Ru",
"formula_anonymous": "AB2",
"energy": -37.84412134,
"energy_per_atom": -6.3073535566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.84412134,
"band_gap": 0.0863999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.332000Z",
"spacegroup": 70
}
]
}