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{
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{
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"structure_string": "Tb2 S4\n1.0\n3.870371 0.000000 0.000000\n0.000000 3.870371 0.000000\n0.000000 0.000000 8.003959\nTb S\n2 4\ndirect\n0.000000 0.500000 0.274027 Tb\n0.500000 0.000000 0.725973 Tb\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.367922 S\n0.000000 0.500000 0.632078 S\n",
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{
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"created_at": "2022-09-04T14:48:19.934019Z",
"structure_string": "In8 Se6 N4\n1.0\n7.224337 0.000000 0.000000\n0.000000 14.527438 0.000000\n0.000000 0.000000 3.744494\nIn Se N\n8 6 4\ndirect\n0.695139 0.935653 0.500000 In\n0.304861 0.064347 0.500000 In\n0.195139 0.564347 0.000000 In\n0.804861 0.435653 0.000000 In\n0.801895 0.648682 0.500000 In\n0.198105 0.351318 0.500000 In\n0.301895 0.851318 0.000000 In\n0.698105 0.148682 0.000000 In\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.827222 0.289052 0.500000 Se\n0.172778 0.710948 0.500000 Se\n0.327222 0.210948 0.000000 Se\n0.672778 0.789052 0.000000 Se\n0.619694 0.080475 0.500000 N\n0.380306 0.919525 0.500000 N\n0.119694 0.419525 0.000000 N\n0.880306 0.580475 0.000000 N\n",
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{
"id": "mp-1105353",
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"structure_string": "V2 Cd1 P2 O14\n1.0\n6.344736 -0.000415 0.221164\n-0.053559 6.119546 1.501534\n-0.031516 -0.518523 7.052175\nV Cd P O\n2 1 2 14\ndirect\n0.009898 0.104864 0.618221 V\n0.519707 0.648119 0.431523 V\n0.266719 0.912384 0.051014 Cd\n0.015026 0.627716 0.528148 P\n0.509471 0.122834 0.523504 P\n0.045077 0.145471 0.386987 O\n0.025936 0.791934 0.668322 O\n0.206236 0.653346 0.383600 O\n0.320873 0.095474 0.669766 O\n0.492436 0.966748 0.375253 O\n0.494992 0.628265 0.660506 O\n0.516601 0.352783 0.406703 O\n0.710822 0.078695 0.641742 O\n0.816859 0.666834 0.402427 O\n0.006550 0.401010 0.654016 O\n0.005245 0.066121 0.924604 O\n0.439295 0.497609 0.039700 O\n0.525415 0.708377 0.116985 O\n0.583882 0.373426 0.009110 O\n",
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{
"id": "mp-1232180",
"created_at": "2022-09-04T14:48:20.065007Z",
"structure_string": "Ho8 Mg4 Se16\n1.0\n7.450620 0.000000 0.000000\n-0.001497 8.636500 0.000000\n-1.300937 -2.194456 13.581610\nHo Mg Se\n8 4 16\ndirect\n0.863898 0.300165 0.699256 Ho\n0.136102 0.699835 0.300744 Ho\n0.758948 0.126029 0.000622 Ho\n0.241052 0.873971 0.999378 Ho\n0.631463 0.444296 0.299408 Ho\n0.368537 0.555704 0.700592 Ho\n0.632095 0.955739 0.302449 Ho\n0.367905 0.044261 0.697551 Ho\n0.867107 0.800711 0.702690 Mg\n0.132893 0.199289 0.297310 Mg\n0.751114 0.623416 0.997131 Mg\n0.248886 0.376584 0.002869 Mg\n0.904988 0.354379 0.897114 Se\n0.095012 0.645621 0.102886 Se\n0.893043 0.844275 0.891612 Se\n0.106957 0.155725 0.108388 Se\n0.827310 0.219197 0.374520 Se\n0.172690 0.780803 0.625480 Se\n0.810413 0.718967 0.377228 Se\n0.189587 0.281033 0.622772 Se\n0.694739 0.021545 0.626031 Se\n0.305261 0.978455 0.373969 Se\n0.693642 0.541320 0.626834 Se\n0.306358 0.458680 0.373166 Se\n0.604451 0.896696 0.103968 Se\n0.395549 0.103304 0.896032 Se\n0.596523 0.406092 0.101737 Se\n0.403477 0.593908 0.898263 Se\n",
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{
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"structure_string": "Mn10 Si2 B4\n1.0\n5.558641 0.000000 0.000000\n0.000000 5.558641 0.000000\n-2.779320 -2.779320 5.164717\nMn Si B\n10 2 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.029675 0.529675 0.725808 Mn\n0.696133 0.196133 0.725808 Mn\n0.196133 0.029675 0.725808 Mn\n0.529675 0.696133 0.725808 Mn\n0.970325 0.470325 0.274192 Mn\n0.303867 0.803867 0.274192 Mn\n0.803867 0.970325 0.274192 Mn\n0.470325 0.303867 0.274192 Mn\n0.250000 0.250000 0.500000 Si\n0.750000 0.750000 0.500000 Si\n0.379005 0.879005 0.000000 B\n0.620995 0.120995 0.000000 B\n0.120995 0.379005 0.000000 B\n0.879005 0.620995 0.000000 B\n",
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{
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{
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{
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"structure_string": "Th1 Mn4 Cu3 O12\n1.0\n-3.749207 3.749207 3.749207\n3.749207 -3.749207 3.749207\n3.749207 3.749207 -3.749207\nTh Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.528958 0.699786 0.829172 O\n0.129386 0.300214 0.829172 O\n0.699786 0.829172 0.528958 O\n0.300214 0.170828 0.471042 O\n0.870614 0.699786 0.170828 O\n0.471042 0.300214 0.170828 O\n0.699786 0.170828 0.870614 O\n0.829172 0.129386 0.300214 O\n0.829172 0.528958 0.699786 O\n0.170828 0.870614 0.699786 O\n0.170828 0.471042 0.300214 O\n0.300214 0.829172 0.129386 O\n",
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{
"id": "mp-1225461",
"created_at": "2022-09-04T14:48:19.859401Z",
"structure_string": "Er2 Mn2 Al2\n1.0\n-2.722716 2.747150 3.782454\n2.722716 -2.747150 3.782454\n2.722716 2.747150 -3.782454\nEr Mn Al\n2 2 2\ndirect\n0.130312 0.880312 0.250000 Er\n0.869688 0.119688 0.750000 Er\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Al"
],
"chemical_system": "Al-Er-Mn",
"density": 7.312593677790408,
"density_atomic": 0.053019165404179225,
"volume": 113.16662482821827,
"volume_molar": 11.358422400827354,
"formula_full": "Er2 Mn2 Al2",
"formula_reduced": "ErMnAl",
"formula_anonymous": "ABC",
"energy": -36.47190907,
"energy_per_atom": -6.078651511666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.47190907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1580241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.502000Z",
"spacegroup": 74
}
]
}