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{
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{
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"structure_string": "Y4 Al4 O12\n1.0\n5.226516 0.000000 0.000000\n0.000000 5.387206 0.000000\n0.000000 0.000000 7.453299\nY Al O\n4 4 12\ndirect\n0.012846 0.945822 0.750000 Y\n0.512846 0.554178 0.250000 Y\n0.487154 0.445822 0.750000 Y\n0.987154 0.054178 0.250000 Y\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.706009 0.293887 0.454774 O\n0.206009 0.206113 0.545226 O\n0.793991 0.793887 0.045226 O\n0.293991 0.706113 0.954774 O\n0.293991 0.706113 0.545226 O\n0.793991 0.793887 0.454774 O\n0.206009 0.206113 0.954774 O\n0.706009 0.293887 0.045226 O\n0.085779 0.477039 0.250000 O\n0.585779 0.022961 0.750000 O\n0.414221 0.977039 0.250000 O\n0.914221 0.522961 0.750000 O\n",
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"formula_full": "Y4 Al4 O12",
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{
"id": "mp-1761",
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"structure_string": "Lu2 Ir4\n1.0\n0.000000 3.758810 3.758810\n3.758810 0.000000 3.758810\n3.758810 3.758810 0.000000\nLu Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Lu\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
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{
"id": "mp-555930",
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"structure_string": "Pr6 W2 Cl6 O12\n1.0\n4.714980 -8.166585 0.000000\n4.714980 8.166585 0.000000\n0.000000 0.000000 5.445932\nPr W Cl O\n6 2 6 12\ndirect\n0.685881 0.090386 0.250000 Pr\n0.404505 0.314119 0.250000 Pr\n0.090386 0.404505 0.750000 Pr\n0.909614 0.595495 0.250000 Pr\n0.595495 0.685881 0.750000 Pr\n0.314119 0.909614 0.750000 Pr\n0.333333 0.666667 0.250000 W\n0.666667 0.333333 0.750000 W\n0.951859 0.759481 0.750000 Cl\n0.240519 0.192378 0.750000 Cl\n0.759481 0.807622 0.250000 Cl\n0.807622 0.048141 0.750000 Cl\n0.192378 0.951859 0.250000 Cl\n0.048141 0.240519 0.250000 Cl\n0.635951 0.475731 0.518675 O\n0.364049 0.524269 0.481325 O\n0.475731 0.839780 0.018675 O\n0.839780 0.364049 0.981325 O\n0.524269 0.160220 0.518675 O\n0.364049 0.524269 0.018675 O\n0.524269 0.160220 0.981325 O\n0.839780 0.364049 0.518675 O\n0.475731 0.839780 0.481325 O\n0.635951 0.475731 0.981325 O\n0.160220 0.635951 0.481325 O\n0.160220 0.635951 0.018675 O\n",
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{
"id": "mp-1018047",
"created_at": "2022-09-04T14:40:41.643743Z",
"structure_string": "La2 Sn2\n1.0\n2.418793 -6.002225 0.000000\n2.418793 6.002225 0.000000\n0.000000 0.000000 4.449342\nLa Sn\n2 2\ndirect\n0.863403 0.136597 0.250000 La\n0.136597 0.863403 0.750000 La\n0.586198 0.413802 0.250000 Sn\n0.413802 0.586198 0.750000 Sn\n",
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{
"id": "mp-1198844",
"created_at": "2022-09-04T14:40:52.641206Z",
"structure_string": "Tb12 Ni12 Sn24\n1.0\n4.464069 0.000000 0.000000\n0.000000 14.711013 0.000000\n0.000000 0.000000 16.179290\nTb Ni Sn\n12 12 24\ndirect\n0.250000 0.972689 0.349490 Tb\n0.250000 0.527311 0.849490 Tb\n0.750000 0.027311 0.650510 Tb\n0.750000 0.472689 0.150510 Tb\n0.250000 0.273441 0.873523 Tb\n0.250000 0.226559 0.373523 Tb\n0.750000 0.726559 0.126477 Tb\n0.750000 0.773441 0.626477 Tb\n0.250000 0.397297 0.645585 Tb\n0.250000 0.102703 0.145585 Tb\n0.750000 0.602703 0.354415 Tb\n0.750000 0.897297 0.854415 Tb\n0.250000 0.606268 0.051945 Ni\n0.250000 0.893732 0.551945 Ni\n0.750000 0.393732 0.948055 Ni\n0.750000 0.106268 0.448055 Ni\n0.250000 0.745704 0.306872 Ni\n0.250000 0.754296 0.806872 Ni\n0.750000 0.254296 0.693128 Ni\n0.750000 0.245704 0.193128 Ni\n0.250000 0.047393 0.799511 Ni\n0.250000 0.452607 0.299511 Ni\n0.750000 0.952607 0.200489 Ni\n0.750000 0.547393 0.700489 Ni\n0.250000 0.177069 0.683291 Sn\n0.250000 0.322931 0.183291 Sn\n0.750000 0.822931 0.316709 Sn\n0.750000 0.677069 0.816709 Sn\n0.250000 0.052207 0.955973 Sn\n0.250000 0.447793 0.455973 Sn\n0.750000 0.947793 0.044027 Sn\n0.750000 0.552207 0.544027 Sn\n0.250000 0.077708 0.519458 Sn\n0.250000 0.422292 0.019458 Sn\n0.750000 0.922292 0.480542 Sn\n0.750000 0.577708 0.980542 Sn\n0.250000 0.604430 0.214978 Sn\n0.250000 0.895570 0.714978 Sn\n0.750000 0.395570 0.785022 Sn\n0.750000 0.104430 0.285022 Sn\n0.250000 0.735995 0.468241 Sn\n0.250000 0.764005 0.968241 Sn\n0.750000 0.264005 0.531759 Sn\n0.750000 0.235995 0.031759 Sn\n0.250000 0.869023 0.175569 Sn\n0.250000 0.630977 0.675569 Sn\n0.750000 0.130977 0.824431 Sn\n0.750000 0.369023 0.324431 Sn\n",
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{
"id": "mp-1192921",
"created_at": "2022-09-04T14:40:51.733462Z",
"structure_string": "Sn2 H14 C4 Se2 Cl2 O6\n1.0\n-7.129460 0.000000 0.000000\n1.867686 7.543935 0.000000\n-0.456596 -2.410618 -7.628655\nSn H C Se Cl O\n2 14 4 2 2 6\ndirect\n0.220392 0.922961 0.832416 Sn\n0.779608 0.077039 0.167584 Sn\n0.716376 0.513596 0.614520 H\n0.283624 0.486404 0.385480 H\n0.198271 0.718588 0.052346 H\n0.801729 0.281412 0.947654 H\n0.021701 0.603427 0.875920 H\n0.978299 0.396573 0.124080 H\n0.272929 0.597467 0.838912 H\n0.727071 0.402533 0.161088 H\n0.415888 0.204677 0.722189 H\n0.584112 0.795323 0.277811 H\n0.184292 0.246233 0.804106 H\n0.815708 0.753767 0.195894 H\n0.381122 0.290124 0.954941 H\n0.618878 0.709876 0.045059 H\n0.171771 0.678608 0.911100 C\n0.828229 0.321392 0.088900 C\n0.312990 0.203143 0.828805 C\n0.687010 0.796857 0.171195 C\n0.723275 0.833719 0.687087 Se\n0.276725 0.166281 0.312913 Se\n0.175180 0.767111 0.506024 Cl\n0.824820 0.232889 0.493976 Cl\n0.907289 0.926355 0.843310 O\n0.092711 0.073645 0.156690 O\n0.643362 0.595992 0.697590 O\n0.356638 0.404008 0.302410 O\n0.551511 0.920986 0.813009 O\n0.448489 0.079014 0.186991 O\n",
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"formula_full": "Sn2 H14 C4 Se2 Cl2 O6",
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{
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"structure_string": "Ce1 Mg1 Zn2\n1.0\n0.000000 3.472762 3.472762\n3.472762 0.000000 3.472762\n3.472762 3.472762 0.000000\nCe Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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"structure_string": "Tb4 Ge8 Pd4\n1.0\n-2.170559 4.409893 8.263226\n2.170559 -4.409893 8.263226\n2.170559 4.409893 -8.263226\nTb Ge Pd\n4 8 4\ndirect\n0.740017 0.500000 0.240017 Tb\n0.259983 0.500000 0.759983 Tb\n0.701821 0.701821 0.000000 Tb\n0.298179 0.298179 0.000000 Tb\n0.347552 0.697788 0.649764 Ge\n0.652448 0.302212 0.350236 Ge\n0.951977 0.302212 0.649764 Ge\n0.048023 0.697788 0.350236 Ge\n0.574024 0.074024 0.500000 Ge\n0.925395 0.925395 0.000000 Ge\n0.074605 0.074605 0.000000 Ge\n0.425976 0.925976 0.500000 Ge\n0.602098 0.852346 0.749752 Pd\n0.897406 0.147654 0.749752 Pd\n0.397902 0.147654 0.250248 Pd\n0.102594 0.852346 0.250248 Pd\n",
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{
"id": "mp-1203526",
"created_at": "2022-09-04T14:40:40.875695Z",
"structure_string": "Cd32 As16 Br24\n1.0\n12.928128 0.000000 0.000000\n0.000000 12.928128 0.000000\n0.000000 0.000000 12.928128\nCd As Br\n32 16 24\ndirect\n0.250838 0.527010 0.987529 Cd\n0.749162 0.027010 0.512471 Cd\n0.249162 0.472990 0.487529 Cd\n0.750838 0.972990 0.012471 Cd\n0.987529 0.250838 0.527010 Cd\n0.512471 0.749162 0.027010 Cd\n0.487529 0.249162 0.472990 Cd\n0.012471 0.750838 0.972990 Cd\n0.527010 0.987529 0.250838 Cd\n0.027010 0.512471 0.749162 Cd\n0.472990 0.487529 0.249162 Cd\n0.972990 0.012471 0.750838 Cd\n0.749162 0.472990 0.012471 Cd\n0.250838 0.972990 0.487529 Cd\n0.750838 0.527010 0.512471 Cd\n0.249162 0.027010 0.987529 Cd\n0.012471 0.749162 0.472990 Cd\n0.487529 0.250838 0.972990 Cd\n0.512471 0.750838 0.527010 Cd\n0.987529 0.249162 0.027010 Cd\n0.472990 0.012471 0.749162 Cd\n0.972990 0.487529 0.250838 Cd\n0.527010 0.512471 0.750838 Cd\n0.027010 0.987529 0.249162 Cd\n0.279907 0.720093 0.220093 Cd\n0.720093 0.220093 0.279907 Cd\n0.220093 0.279907 0.720093 Cd\n0.779907 0.779907 0.779907 Cd\n0.720093 0.279907 0.779907 Cd\n0.279907 0.779907 0.720093 Cd\n0.779907 0.720093 0.279907 Cd\n0.220093 0.220093 0.220093 Cd\n0.054456 0.945544 0.445544 As\n0.945544 0.445544 0.054456 As\n0.445544 0.054456 0.945544 As\n0.554456 0.554456 0.554456 As\n0.945544 0.054456 0.554456 As\n0.054456 0.554456 0.945544 As\n0.554456 0.945544 0.054456 As\n0.445544 0.445544 0.445544 As\n0.396016 0.603984 0.103984 As\n0.603984 0.103984 0.396016 As\n0.103984 0.396016 0.603984 As\n0.896016 0.896016 0.896016 As\n0.603984 0.396016 0.896016 As\n0.396016 0.896016 0.603984 As\n0.896016 0.603984 0.396016 As\n0.103984 0.103984 0.103984 As\n0.234505 0.685576 0.429706 Br\n0.765495 0.185576 0.070294 Br\n0.265495 0.314424 0.929706 Br\n0.734505 0.814424 0.570294 Br\n0.429706 0.234505 0.685576 Br\n0.070294 0.765495 0.185576 Br\n0.929706 0.265495 0.314424 Br\n0.570294 0.734505 0.814424 Br\n0.685576 0.429706 0.234505 Br\n0.185576 0.070294 0.765495 Br\n0.314424 0.929706 0.265495 Br\n0.814424 0.570294 0.734505 Br\n0.765495 0.314424 0.570294 Br\n0.234505 0.814424 0.929706 Br\n0.734505 0.685576 0.070294 Br\n0.265495 0.185576 0.429706 Br\n0.570294 0.765495 0.314424 Br\n0.929706 0.234505 0.814424 Br\n0.070294 0.734505 0.685576 Br\n0.429706 0.265495 0.185576 Br\n0.314424 0.570294 0.765495 Br\n0.814424 0.929706 0.234505 Br\n0.685576 0.070294 0.734505 Br\n0.185576 0.429706 0.265495 Br\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"As",
"Br"
],
"chemical_system": "As-Br-Cd",
"density": 5.159376433040544,
"density_atomic": 0.03332157849042367,
"volume": 2160.7619825300944,
"volume_molar": 18.07279556618457,
"formula_full": "Cd32 As16 Br24",
"formula_reduced": "Cd4As2Br3",
"formula_anonymous": "A2B3C4",
"energy": -192.75318734,
"energy_per_atom": -2.6771276019444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.93718734,
"band_gap": 0.9704,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.685000Z",
"spacegroup": 205
},
{
"id": "mp-1183955",
"created_at": "2022-09-04T14:40:40.880945Z",
"structure_string": "Cs4 H4 S4\n1.0\n-4.214856 4.214856 4.637994\n4.214856 -4.214856 4.637994\n4.214856 4.214856 -4.637994\nCs H S\n4 4 4\ndirect\n0.250000 0.750000 0.500000 Cs\n0.264618 0.264618 0.000000 Cs\n0.735382 0.735382 0.000000 Cs\n0.750000 0.250000 0.500000 Cs\n0.088489 0.246262 0.334751 H\n0.246262 0.911511 0.157772 H\n0.753738 0.088489 0.842228 H\n0.911511 0.753738 0.665249 H\n0.244330 0.749613 0.993943 S\n0.250387 0.244330 0.494717 S\n0.749613 0.755670 0.505283 S\n0.755670 0.250387 0.006057 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"H",
"S"
],
"chemical_system": "Cs-H-S",
"density": 3.3450682590493437,
"density_atomic": 0.036410411652081066,
"volume": 329.57605958058787,
"volume_molar": 16.539611849337057,
"formula_full": "Cs4 H4 S4",
"formula_reduced": "CsHS",
"formula_anonymous": "ABC",
"energy": -44.90605951,
"energy_per_atom": -3.742171625833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.89405951,
"band_gap": 3.4011,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.194000Z",
"spacegroup": 87
},
{
"id": "mp-1095544",
"created_at": "2022-09-04T14:40:40.888676Z",
"structure_string": "Sc4 Ga4 Pd4\n1.0\n4.297808 0.000000 0.000000\n0.000000 6.467655 0.000000\n0.000000 0.000000 7.661847\nSc Ga Pd\n4 4 4\ndirect\n0.250000 0.017610 0.298962 Sc\n0.250000 0.517610 0.201038 Sc\n0.750000 0.982390 0.701038 Sc\n0.750000 0.482390 0.798962 Sc\n0.250000 0.274720 0.609060 Ga\n0.250000 0.774720 0.890940 Ga\n0.750000 0.725280 0.390940 Ga\n0.750000 0.225280 0.109060 Ga\n0.250000 0.174723 0.933656 Pd\n0.250000 0.674723 0.566344 Pd\n0.750000 0.825277 0.066344 Pd\n0.750000 0.325277 0.433656 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Sc",
"density": 6.895541292427611,
"density_atomic": 0.05634480954896134,
"volume": 212.97436438351062,
"volume_molar": 10.688013338241928,
"formula_full": "Sc4 Ga4 Pd4",
"formula_reduced": "ScGaPd",
"formula_anonymous": "ABC",
"energy": -68.10902711,
"energy_per_atom": -5.675752259166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.10902711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.046000Z",
"spacegroup": 62
}
]
}