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{
"id": "mp-1103732",
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{
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{
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"created_at": "2022-09-04T14:42:17.372732Z",
"structure_string": "Rb3 Lu1 P2 O8\n1.0\n5.658049 0.000000 0.000000\n-2.829025 4.900015 0.000000\n0.000000 0.000000 8.296420\nRb Lu P O\n3 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.333333 0.666667 0.259630 Rb\n0.666667 0.333333 0.740370 Rb\n0.000000 0.000000 0.000000 Lu\n0.333333 0.666667 0.783773 P\n0.666667 0.333333 0.216227 P\n0.633960 0.816980 0.847920 O\n0.183020 0.366040 0.847920 O\n0.183020 0.816980 0.847920 O\n0.366040 0.183020 0.152080 O\n0.816980 0.633960 0.152080 O\n0.816980 0.183020 0.152080 O\n0.333333 0.666667 0.599368 O\n0.666667 0.333333 0.400632 O\n",
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{
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"created_at": "2022-09-04T14:39:20.336448Z",
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{
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{
"id": "mp-1103744",
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"structure_string": "Cs2 Y2 Zn2 Te6\n1.0\n2.229919 -8.577246 0.000000\n2.229919 8.577246 0.000000\n0.000000 0.000000 11.794064\nCs Y Zn Te\n2 2 2 6\ndirect\n0.254998 0.745002 0.250000 Cs\n0.745002 0.254998 0.750000 Cs\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.539839 0.460161 0.250000 Zn\n0.460161 0.539839 0.750000 Zn\n0.620886 0.379114 0.442627 Te\n0.379114 0.620886 0.557373 Te\n0.620886 0.379114 0.057373 Te\n0.379114 0.620886 0.942627 Te\n0.942153 0.057847 0.250000 Te\n0.057847 0.942153 0.750000 Te\n",
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{
"id": "mp-1103746",
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"structure_string": "Gd4 Ge4 Pt4\n1.0\n4.426568 0.000000 0.000000\n0.000000 7.148712 0.000000\n0.000000 0.000000 7.650227\nGd Ge Pt\n4 4 4\ndirect\n0.750000 0.497986 0.203598 Gd\n0.750000 0.997986 0.296402 Gd\n0.250000 0.502014 0.796402 Gd\n0.250000 0.002014 0.703598 Gd\n0.750000 0.812853 0.912410 Ge\n0.750000 0.312853 0.587590 Ge\n0.250000 0.187147 0.087590 Ge\n0.250000 0.687147 0.412410 Ge\n0.750000 0.205182 0.916207 Pt\n0.750000 0.705182 0.583793 Pt\n0.250000 0.794818 0.083793 Pt\n0.250000 0.294818 0.416207 Pt\n",
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{
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"structure_string": "Ba2 Ge12\n1.0\n2.433245 -5.464877 0.000000\n2.433245 5.464877 0.000000\n0.000000 0.000000 12.480497\nBa Ge\n2 12\ndirect\n0.730539 0.269461 0.250000 Ba\n0.269461 0.730539 0.750000 Ba\n0.751211 0.248789 0.963714 Ge\n0.248789 0.751211 0.036286 Ge\n0.751211 0.248789 0.536286 Ge\n0.248789 0.751211 0.463714 Ge\n0.554593 0.445407 0.854416 Ge\n0.445407 0.554593 0.145584 Ge\n0.554593 0.445407 0.645584 Ge\n0.445407 0.554593 0.354416 Ge\n0.975945 0.024055 0.899194 Ge\n0.024055 0.975945 0.100806 Ge\n0.975945 0.024055 0.600806 Ge\n0.024055 0.975945 0.399194 Ge\n",
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{
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{
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"created_at": "2022-09-04T14:47:29.756237Z",
"structure_string": "Cu5 Sn2 Se7\n1.0\n2.857999 6.378279 0.000000\n-2.857999 6.378279 0.000000\n0.000000 1.276194 8.939483\nCu Sn Se\n5 2 7\ndirect\n0.732878 0.267122 0.500000 Cu\n0.887013 0.402644 0.072925 Cu\n0.597356 0.112987 0.927075 Cu\n0.445823 0.979173 0.357516 Cu\n0.020827 0.554177 0.642484 Cu\n0.147927 0.700885 0.224123 Sn\n0.299115 0.852073 0.775877 Sn\n0.353998 0.349212 0.443629 Se\n0.650788 0.646002 0.556371 Se\n0.512707 0.487293 0.000000 Se\n0.047663 0.113309 0.291518 Se\n0.886691 0.952337 0.708482 Se\n0.742092 0.807278 0.138866 Se\n0.192722 0.257908 0.861134 Se\n",
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{
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"created_at": "2022-09-04T14:45:57.067073Z",
"structure_string": "Ce2 Au12\n1.0\n3.914317 3.937742 0.000000\n-3.914317 3.937742 0.000000\n0.000000 1.749237 9.148757\nCe Au\n2 12\ndirect\n0.315182 0.684818 0.750000 Ce\n0.684818 0.315182 0.250000 Ce\n0.041612 0.156113 0.864158 Au\n0.843887 0.958388 0.635842 Au\n0.958388 0.843887 0.135842 Au\n0.156113 0.041612 0.364158 Au\n0.778192 0.617623 0.918727 Au\n0.382377 0.221808 0.581273 Au\n0.221808 0.382377 0.081273 Au\n0.617623 0.778192 0.418727 Au\n0.835022 0.458473 0.628393 Au\n0.541527 0.164978 0.871607 Au\n0.164978 0.541527 0.371607 Au\n0.458473 0.835022 0.128393 Au\n",
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{
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"created_at": "2022-09-04T14:46:30.925758Z",
"structure_string": "Rb3 Er1 P2 O8\n1.0\n-2.854939 -4.944947 -0.000115\n-2.854980 4.944970 0.000000\n-0.000162 -0.000093 -8.335564\nRb Er P O\n3 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.666645 0.333323 0.740649 Rb\n0.333355 0.666677 0.259351 Rb\n0.000000 0.000000 0.000000 Er\n0.666654 0.333327 0.219134 P\n0.333346 0.666673 0.780866 P\n0.368898 0.184449 0.155336 O\n0.815540 0.184449 0.155345 O\n0.815540 0.631091 0.155345 O\n0.631102 0.815551 0.844664 O\n0.184460 0.815551 0.844655 O\n0.184460 0.368909 0.844655 O\n0.666622 0.333311 0.403304 O\n0.333378 0.666689 0.596696 O\n",
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"formula_full": "Rb3 Er1 P2 O8",
"formula_reduced": "Rb3Er(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -99.5123891,
"energy_per_atom": -7.1080277928571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.0163891,
"band_gap": 4.6168000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.925000Z",
"spacegroup": 164
}
]
}