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{
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{
"id": "mp-978512",
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{
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"structure_string": "Nd6 Co8 Sn26\n1.0\n9.654140 0.000000 0.000000\n0.000000 9.654140 0.000000\n0.000000 0.000000 9.654140\nNd Co Sn\n6 8 26\ndirect\n0.000000 0.500000 0.750000 Nd\n0.500000 0.250000 0.000000 Nd\n0.750000 0.000000 0.500000 Nd\n0.000000 0.500000 0.250000 Nd\n0.500000 0.750000 0.000000 Nd\n0.250000 0.000000 0.500000 Nd\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.801622 0.342472 0.500000 Sn\n0.657528 0.500000 0.801622 Sn\n0.500000 0.198378 0.657528 Sn\n0.198378 0.657528 0.500000 Sn\n0.342472 0.500000 0.198378 Sn\n0.500000 0.801622 0.342472 Sn\n0.801622 0.657528 0.500000 Sn\n0.657528 0.500000 0.198378 Sn\n0.198378 0.342472 0.500000 Sn\n0.342472 0.500000 0.801622 Sn\n0.500000 0.801622 0.657528 Sn\n0.500000 0.198378 0.342472 Sn\n0.301622 0.000000 0.842472 Sn\n0.157528 0.301622 0.000000 Sn\n0.000000 0.157528 0.698378 Sn\n0.698378 0.000000 0.157528 Sn\n0.842472 0.698378 0.000000 Sn\n0.000000 0.842472 0.301622 Sn\n0.301622 0.000000 0.157528 Sn\n0.157528 0.698378 0.000000 Sn\n0.698378 0.000000 0.842472 Sn\n0.842472 0.301622 0.000000 Sn\n0.000000 0.157528 0.301622 Sn\n0.000000 0.842472 0.698378 Sn\n",
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"volume": 899.7892027123779,
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"formula_full": "Nd6 Co8 Sn26",
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"spacegroup": 223
},
{
"id": "mp-1113208",
"created_at": "2022-09-04T14:46:58.649382Z",
"structure_string": "Cs2 Eu1 Cu1 Cl6\n1.0\n7.500422 0.000000 0.000000\n3.750211 6.495556 0.000000\n3.750211 2.165185 6.124069\nCs Eu Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cu\n0.261551 0.738449 0.261551 Cl\n0.738449 0.738449 0.261551 Cl\n0.738449 0.261551 0.738449 Cl\n0.738449 0.261551 0.261551 Cl\n0.261551 0.738449 0.738449 Cl\n0.261551 0.261551 0.738449 Cl\n",
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"elements": [
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"density": 3.862698465582209,
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"volume": 298.36103536661403,
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"formula_full": "Cs2 Eu1 Cu1 Cl6",
"formula_reduced": "Cs2EuCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -47.95542294,
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"spacegroup": 225
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{
"id": "mp-1331007",
"created_at": "2022-09-04T14:46:58.650032Z",
"structure_string": "Mg4 Sn8 P8 O32\n1.0\n2.660753 9.252595 0.000000\n-2.660753 9.252595 0.000000\n0.000000 9.237992 16.126704\nMg Sn P O\n4 8 8 32\ndirect\n0.769849 0.721067 0.904795 Mg\n0.278933 0.230151 0.095205 Mg\n0.723887 0.764632 0.406045 Mg\n0.235368 0.276113 0.593955 Mg\n0.606498 0.682230 0.762241 Sn\n0.317770 0.393502 0.237759 Sn\n0.400837 0.312305 0.738162 Sn\n0.006354 0.995686 0.750518 Sn\n0.687695 0.599163 0.261838 Sn\n0.599909 0.400091 0.500000 Sn\n0.402861 0.597139 0.000000 Sn\n0.004314 0.993646 0.249482 Sn\n0.322296 0.450728 0.888034 P\n0.864730 0.817701 0.128011 P\n0.679543 0.543204 0.612651 P\n0.820854 0.861824 0.628048 P\n0.456796 0.320457 0.387349 P\n0.549272 0.677704 0.111966 P\n0.138176 0.179146 0.371952 P\n0.182299 0.135270 0.871989 P\n0.941383 0.345287 0.643009 O\n0.439607 0.030115 0.849414 O\n0.348043 0.938306 0.143327 O\n0.925844 0.805259 0.197107 O\n0.443913 0.750970 0.676392 O\n0.012684 0.812162 0.042212 O\n0.194741 0.074156 0.802893 O\n0.066269 0.563677 0.627936 O\n0.073303 0.194683 0.303209 O\n0.969885 0.560393 0.150586 O\n0.663122 0.387686 0.623575 O\n0.314631 0.329042 0.475239 O\n0.563217 0.964634 0.651065 O\n0.565930 0.062993 0.128826 O\n0.061694 0.651957 0.856673 O\n0.330240 0.614277 0.876637 O\n0.332591 0.309266 0.975472 O\n0.805317 0.926697 0.696791 O\n0.385723 0.669760 0.123363 O\n0.690734 0.667409 0.024528 O\n0.436323 0.933731 0.372064 O\n0.754754 0.440396 0.174505 O\n0.937007 0.434070 0.871174 O\n0.812487 0.011976 0.542366 O\n0.035366 0.436783 0.348935 O\n0.654713 0.058617 0.356991 O\n0.670958 0.685369 0.524761 O\n0.249030 0.556087 0.323608 O\n0.559604 0.245246 0.825495 O\n0.187838 0.987316 0.957788 O\n0.988024 0.187513 0.457634 O\n0.612314 0.336878 0.376425 O\n",
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"elements": [
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],
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"density_atomic": 0.06548768222519655,
"volume": 794.0424555137618,
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"formula_full": "Mg4 Sn8 P8 O32",
"formula_reduced": "MgSn2(PO4)2",
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},
{
"id": "mp-1520750",
"created_at": "2022-09-04T14:46:58.650574Z",
"structure_string": "Ba4 Tb4 Eu4 Sb4 O24\n1.0\n8.473848 0.000000 0.000000\n0.000000 8.444800 0.000000\n0.000000 0.000000 8.441076\nBa Tb Eu Sb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.500000 -0.000000 -0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.250000 0.250000 Sb\n0.985391 0.216669 0.279010 O\n0.014609 0.783331 0.279010 O\n0.014609 0.216669 0.720990 O\n0.985391 0.783331 0.720990 O\n0.281449 0.985430 0.217747 O\n0.281449 0.014570 0.782253 O\n0.718551 0.014570 0.217747 O\n0.718551 0.985430 0.782253 O\n0.225559 0.275019 0.986029 O\n0.774441 0.275019 0.013971 O\n0.225559 0.724981 0.013971 O\n0.774441 0.724981 0.986029 O\n0.514609 0.283331 0.220991 O\n0.485391 0.716669 0.220991 O\n0.485391 0.283331 0.779010 O\n0.514609 0.716669 0.779010 O\n0.218551 0.514570 0.282253 O\n0.218551 0.485430 0.717747 O\n0.781449 0.485430 0.282253 O\n0.781449 0.514570 0.717747 O\n0.274441 0.224981 0.513971 O\n0.725559 0.224981 0.486029 O\n0.274441 0.775019 0.486029 O\n0.725559 0.775019 0.513971 O\n",
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},
{
"id": "mp-1220799",
"created_at": "2022-09-04T14:46:58.652005Z",
"structure_string": "Nb13 Ni13\n1.0\n17.834881 -2.451352 0.000000\n17.834881 2.451352 0.000000\n17.497950 0.000000 4.232477\nNb Ni\n13 13\ndirect\n0.775202 0.775202 0.775202 Nb\n0.273651 0.273651 0.273651 Nb\n0.726349 0.726349 0.726349 Nb\n0.224798 0.224798 0.224798 Nb\n0.417966 0.417966 0.417966 Nb\n0.915500 0.915500 0.915500 Nb\n0.084500 0.084500 0.084500 Nb\n0.582034 0.582034 0.582034 Nb\n0.826990 0.826990 0.826990 Nb\n0.326628 0.326628 0.326628 Nb\n0.673372 0.673372 0.673372 Nb\n0.173010 0.173010 0.173010 Nb\n0.000000 0.000000 0.000000 Nb\n0.208452 0.208452 0.702412 Ni\n0.704186 0.704186 0.203711 Ni\n0.702412 0.208452 0.208452 Ni\n0.203711 0.704186 0.704186 Ni\n0.208452 0.702412 0.208452 Ni\n0.704186 0.203711 0.704186 Ni\n0.295814 0.295814 0.796289 Ni\n0.791548 0.791548 0.297588 Ni\n0.796289 0.295814 0.295814 Ni\n0.297588 0.791548 0.791548 Ni\n0.295814 0.796289 0.295814 Ni\n0.791548 0.297588 0.791548 Ni\n0.500000 0.500000 0.500000 Ni\n",
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{
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"structure_string": "Rb4 F12\n1.0\n4.546178 0.000000 0.000000\n0.000000 6.750434 0.000000\n0.000000 0.000000 9.950427\nRb F\n4 12\ndirect\n0.423110 0.528754 0.632826 Rb\n0.076890 0.471246 0.132826 Rb\n0.576890 0.028754 0.867174 Rb\n0.923110 0.971246 0.367174 Rb\n0.445887 0.697245 0.320813 F\n0.054113 0.302755 0.820813 F\n0.554113 0.197245 0.179187 F\n0.945887 0.802755 0.679187 F\n0.499445 0.114694 0.561262 F\n0.000555 0.885306 0.061262 F\n0.500555 0.614694 0.938738 F\n0.999445 0.385306 0.438738 F\n0.724649 0.539282 0.379388 F\n0.775351 0.460718 0.879388 F\n0.275351 0.039282 0.120612 F\n0.224649 0.960718 0.620612 F\n",
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{
"id": "mp-1195188",
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"structure_string": "Ca6 Si16 P28\n1.0\n13.533496 0.000000 0.000000\n0.000000 6.257722 0.000000\n0.000000 0.204086 12.215043\nCa Si P\n6 16 28\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.343496 0.321623 0.167454 Ca\n0.843496 0.178377 0.832546 Ca\n0.656504 0.678377 0.832546 Ca\n0.156504 0.821623 0.167454 Ca\n0.687138 0.036586 0.583822 Si\n0.187138 0.463414 0.416178 Si\n0.312862 0.963414 0.416178 Si\n0.812862 0.536586 0.583822 Si\n0.686029 0.042238 0.388907 Si\n0.186029 0.457762 0.611093 Si\n0.313971 0.957762 0.611093 Si\n0.813971 0.542238 0.388907 Si\n0.687746 0.383097 0.150245 Si\n0.187746 0.116903 0.849755 Si\n0.312254 0.616903 0.849755 Si\n0.812254 0.883097 0.150245 Si\n0.954156 0.382471 0.152889 Si\n0.454156 0.117529 0.847111 Si\n0.045844 0.617529 0.847111 Si\n0.545844 0.882471 0.152889 Si\n0.952948 0.370758 0.338320 P\n0.452948 0.129242 0.661680 P\n0.047052 0.629242 0.661680 P\n0.547052 0.870758 0.338320 P\n0.552561 0.224511 0.081719 P\n0.052561 0.275489 0.918281 P\n0.447439 0.775489 0.918281 P\n0.947439 0.724511 0.081719 P\n0.947261 0.357509 0.641260 P\n0.447261 0.142491 0.358740 P\n0.052739 0.642491 0.358740 P\n0.552739 0.857509 0.641260 P\n0.105624 0.288254 0.091267 P\n0.605624 0.211746 0.908733 P\n0.894376 0.711746 0.908733 P\n0.394376 0.788254 0.091267 P\n0.820931 0.217131 0.074696 P\n0.320931 0.282869 0.925304 P\n0.179069 0.782869 0.925304 P\n0.679069 0.717131 0.074696 P\n0.671616 0.389410 0.333534 P\n0.171616 0.110590 0.666466 P\n0.328384 0.610590 0.666466 P\n0.828384 0.889410 0.333534 P\n0.677270 0.371653 0.646792 P\n0.177270 0.128347 0.353208 P\n0.322730 0.628347 0.353208 P\n0.822730 0.871653 0.646792 P\n",
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"formula_full": "Ca6 Si16 P28",
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{
"id": "mp-1078086",
"created_at": "2022-09-04T14:46:58.663577Z",
"structure_string": "In2 Ni3 Se2\n1.0\n5.052049 -2.742168 0.000000\n5.052049 2.742168 0.000000\n3.563645 0.000000 4.510334\nIn Ni Se\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.718249 0.718249 0.718249 Se\n0.281751 0.281751 0.281751 Se\n",
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{
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}