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{
"id": "mp-865031",
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"structure_string": "Mg4 Zn2 B4 Ir10\n1.0\n9.490687 0.000000 0.000000\n0.000000 9.490687 0.000000\n0.000000 0.000000 2.947245\nMg Zn B Ir\n4 2 4 10\ndirect\n0.323229 0.823229 0.000000 Mg\n0.676771 0.176771 0.000000 Mg\n0.176771 0.323229 0.000000 Mg\n0.823229 0.676771 0.000000 Mg\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.126896 0.626896 0.000000 B\n0.873104 0.373104 0.000000 B\n0.373104 0.126896 0.000000 B\n0.626896 0.873104 0.000000 B\n0.570542 0.715630 0.500000 Ir\n0.429458 0.284370 0.500000 Ir\n0.929458 0.215630 0.500000 Ir\n0.070542 0.784370 0.500000 Ir\n0.784370 0.929458 0.500000 Ir\n0.215630 0.070542 0.500000 Ir\n0.284370 0.570542 0.500000 Ir\n0.715630 0.429458 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n",
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{
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},
{
"id": "mp-1184703",
"created_at": "2022-09-04T14:45:21.937700Z",
"structure_string": "Hf3 Pb1\n1.0\n4.479889 0.000000 0.000000\n0.000000 4.479889 0.000000\n0.000000 0.000000 4.479889\nHf Pb\n3 1\ndirect\n0.500000 0.000000 0.500000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Pb\n",
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"updated_at": "2021-11-28T01:37:07.356000Z",
"spacegroup": 221
},
{
"id": "mp-1217393",
"created_at": "2022-09-04T14:40:32.531785Z",
"structure_string": "U6 Co4 Ni8\n1.0\n-4.920527 0.000000 0.000000\n2.425841 4.379683 0.000000\n-0.084498 -0.237038 -11.986678\nU Co Ni\n6 4 8\ndirect\n0.331833 0.672040 0.292443 U\n0.001957 0.006072 0.621643 U\n0.671222 0.342092 0.956525 U\n0.328778 0.657908 0.043475 U\n0.998043 0.993928 0.378357 U\n0.668167 0.327960 0.707557 U\n0.500000 0.000000 0.500000 Co\n0.167605 0.333857 0.833927 Co\n0.832395 0.666143 0.166073 Co\n0.000000 0.500000 0.500000 Co\n0.666934 0.833494 0.833249 Ni\n0.333066 0.166506 0.166751 Ni\n0.333673 0.666542 0.666454 Ni\n0.000000 0.000000 0.000000 Ni\n0.666327 0.333458 0.333546 Ni\n0.500000 0.500000 0.500000 Ni\n0.167510 0.834585 0.833193 Ni\n0.832490 0.165415 0.166807 Ni\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Co-Ni-U",
"density": 13.71447322950518,
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"volume": 258.31708769320187,
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"formula_full": "U6 Co4 Ni8",
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"updated_at": "2021-11-28T01:34:54.177000Z",
"spacegroup": 2
},
{
"id": "mp-1186817",
"created_at": "2022-09-04T14:43:15.099883Z",
"structure_string": "Pu6 Zr2\n1.0\n3.266689 -5.658071 0.000000\n3.266689 5.658071 0.000000\n0.000000 0.000000 5.393047\nPu Zr\n6 2\ndirect\n0.169039 0.338078 0.250000 Pu\n0.661922 0.830961 0.250000 Pu\n0.169039 0.830961 0.250000 Pu\n0.830961 0.661922 0.750000 Pu\n0.338078 0.169039 0.750000 Pu\n0.830961 0.169039 0.750000 Pu\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n",
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"density": 13.713765929762967,
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"volume": 199.3610828074482,
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"formula_full": "Pu6 Zr2",
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"formula_anonymous": "AB3",
"energy": -101.06098699,
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"updated_at": "2021-11-28T01:36:10.880000Z",
"spacegroup": 194
},
{
"id": "mp-1018179",
"created_at": "2022-09-04T14:40:57.179932Z",
"structure_string": "Al1 Au2\n1.0\n-1.685503 1.685503 4.485259\n1.685503 -1.685503 4.485259\n1.685503 1.685503 -4.485259\nAl Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.655935 0.655935 0.000000 Au\n0.344065 0.344065 0.000000 Au\n",
"nsites": 3,
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"elements": [
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"density": 13.713129878032275,
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"volume": 50.96905450587754,
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"formula_full": "Al1 Au2",
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"updated_at": "2021-11-28T01:34:58.360000Z",
"spacegroup": 139
},
{
"id": "mp-1190095",
"created_at": "2022-09-04T14:47:15.862950Z",
"structure_string": "Ho4 Si4 Pt8\n1.0\n5.531610 0.000000 0.000000\n0.000000 6.962597 0.000000\n0.000000 0.000000 7.334851\nHo Si Pt\n4 4 8\ndirect\n0.360699 0.750000 0.028803 Ho\n0.139301 0.750000 0.528803 Ho\n0.639301 0.250000 0.971197 Ho\n0.860699 0.250000 0.471197 Ho\n0.639255 0.750000 0.379785 Si\n0.860745 0.750000 0.879785 Si\n0.360745 0.250000 0.620215 Si\n0.139255 0.250000 0.120215 Si\n0.908007 0.550503 0.181346 Pt\n0.591993 0.949497 0.681346 Pt\n0.091993 0.050503 0.818654 Pt\n0.408007 0.449497 0.318654 Pt\n0.091993 0.449497 0.818654 Pt\n0.408007 0.050503 0.318654 Pt\n0.908007 0.949497 0.181346 Pt\n0.591993 0.550503 0.681346 Pt\n",
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"elements": [
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"chemical_system": "Ho-Pt-Si",
"density": 13.711988721863722,
"density_atomic": 0.056637734710220294,
"volume": 282.49717404592445,
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"formula_full": "Ho4 Si4 Pt8",
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"spacegroup": 62
},
{
"id": "mp-861929",
"created_at": "2022-09-04T14:45:54.338919Z",
"structure_string": "Pu2 Bi1 Au1\n1.0\n0.000000 3.782792 3.782792\n3.782792 0.000000 3.782792\n3.782792 3.782792 0.000000\nPu Bi Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pu\n0.750000 0.750000 0.750000 Pu\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n",
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"volume": 108.25984011691628,
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"formula_full": "Pu2 Bi1 Au1",
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"updated_at": "2021-11-28T01:37:13.793000Z",
"spacegroup": 225
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{
"id": "mp-30550",
"created_at": "2022-09-04T14:40:20.709318Z",
"structure_string": "Al10 Au20\n1.0\n3.310856 0.000000 0.000000\n0.000000 9.013815 0.000000\n0.000000 0.000000 17.083465\nAl Au\n10 20\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.976415 0.201466 Al\n0.000000 0.023585 0.798534 Al\n0.500000 0.476415 0.298534 Al\n0.500000 0.523585 0.701466 Al\n0.000000 0.026381 0.401147 Al\n0.000000 0.973619 0.598853 Al\n0.500000 0.526381 0.098853 Al\n0.500000 0.473619 0.901147 Al\n0.000000 0.344670 0.013397 Au\n0.000000 0.655330 0.986603 Au\n0.500000 0.844670 0.486603 Au\n0.500000 0.155330 0.513397 Au\n0.000000 0.358148 0.186892 Au\n0.000000 0.641852 0.813108 Au\n0.500000 0.858148 0.313108 Au\n0.500000 0.141852 0.686892 Au\n0.000000 0.324316 0.403647 Au\n0.000000 0.675684 0.596353 Au\n0.500000 0.824316 0.096353 Au\n0.500000 0.175684 0.903647 Au\n0.000000 0.366238 0.605279 Au\n0.000000 0.633762 0.394721 Au\n0.500000 0.866238 0.894721 Au\n0.500000 0.133762 0.105279 Au\n0.000000 0.334421 0.786521 Au\n0.000000 0.665579 0.213479 Au\n0.500000 0.834421 0.713479 Au\n0.500000 0.165579 0.286521 Au\n",
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{
"id": "mp-1207440",
"created_at": "2022-09-04T14:40:40.267246Z",
"structure_string": "Zr14 Pt20\n1.0\n4.854116 -6.633872 0.000000\n4.854116 6.633872 0.000000\n0.000000 0.000000 9.741211\nZr Pt\n14 20\ndirect\n0.690157 0.309843 0.000000 Zr\n0.309843 0.690157 0.000000 Zr\n0.809843 0.190157 0.500000 Zr\n0.190157 0.809843 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.003342 0.503342 0.250000 Zr\n0.996658 0.496658 0.750000 Zr\n0.496658 0.996658 0.750000 Zr\n0.503342 0.003342 0.250000 Zr\n0.317754 0.317754 0.183338 Zr\n0.682246 0.682246 0.816662 Zr\n0.182246 0.182246 0.683338 Zr\n0.817754 0.817754 0.316662 Zr\n0.853773 0.146321 0.209428 Pt\n0.146227 0.853679 0.790572 Pt\n0.646227 0.353679 0.709428 Pt\n0.646321 0.353773 0.290572 Pt\n0.353773 0.646321 0.290572 Pt\n0.353679 0.646227 0.709428 Pt\n0.853679 0.146227 0.790572 Pt\n0.146321 0.853773 0.209428 Pt\n0.936708 0.644619 0.999941 Pt\n0.063292 0.355381 0.000059 Pt\n0.563292 0.855381 0.499941 Pt\n0.144619 0.436708 0.500059 Pt\n0.436708 0.144619 0.500059 Pt\n0.855381 0.563292 0.499941 Pt\n0.355381 0.063292 0.000059 Pt\n0.644619 0.936708 0.999941 Pt\n0.108106 0.108106 0.393560 Pt\n0.891894 0.891894 0.606440 Pt\n0.391894 0.391894 0.893560 Pt\n0.608106 0.608106 0.106440 Pt\n",
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"elements": [
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"formula_full": "Zr14 Pt20",
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"spacegroup": 64
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{
"id": "mp-1189529",
"created_at": "2022-09-04T14:41:53.740906Z",
"structure_string": "Ho4 Ge6 Ir7\n1.0\n-4.197161 4.197161 4.197161\n4.197161 -4.197161 4.197161\n4.197161 4.197161 -4.197161\nHo Ge Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.682505 0.682505 0.000000 Ge\n0.317495 0.000000 0.317495 Ge\n0.000000 0.317495 0.317495 Ge\n0.317495 0.317495 0.000000 Ge\n0.682505 0.000000 0.682505 Ge\n0.000000 0.682505 0.682505 Ge\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"density": 13.70579659416788,
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{
"id": "mp-1219112",
"created_at": "2022-09-04T14:39:10.130762Z",
"structure_string": "Sm2 B8 Ir4 Os4\n1.0\n0.000000 0.000000 4.009435\n7.611137 0.000000 0.000000\n0.000000 7.611137 0.000000\nSm B Ir Os\n2 8 4 4\ndirect\n0.248793 0.250000 0.250000 Sm\n0.748793 0.750000 0.750000 Sm\n0.363066 0.911852 0.034792 B\n0.363066 0.588148 0.465208 B\n0.863066 0.534792 0.088148 B\n0.863066 0.965208 0.411852 B\n0.640537 0.088863 0.972785 B\n0.640537 0.411137 0.527215 B\n0.140537 0.472785 0.911137 B\n0.140537 0.027215 0.588863 B\n0.135956 0.404798 0.640220 Ir\n0.135956 0.095202 0.859780 Ir\n0.635956 0.140220 0.595202 Ir\n0.635956 0.359780 0.904798 Ir\n0.861045 0.603716 0.358821 Os\n0.861045 0.896284 0.141179 Os\n0.361045 0.858821 0.396284 Os\n0.361045 0.641179 0.103716 Os\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sm",
"B",
"Ir",
"Os"
],
"chemical_system": "B-Ir-Os-Sm",
"density": 13.705284283776518,
"density_atomic": 0.07749795620555944,
"volume": 232.26418968076916,
"volume_molar": 7.770709132027396,
"formula_full": "Sm2 B8 Ir4 Os4",
"formula_reduced": "SmB4(IrOs)2",
"formula_anonymous": "AB2C2D4",
"energy": -152.01060949,
"energy_per_atom": -8.445033860555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.01060949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.897000Z",
"spacegroup": 77
}
]
}