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{
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{
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{
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"structure_string": "Sr4 Ca4 Fe3 Co5 O24\n1.0\n7.704910 0.000000 0.000000\n-0.007449 7.716252 0.000000\n-0.003119 -0.001425 7.751831\nSr Ca Fe Co O\n4 4 3 5 24\ndirect\n0.250034 0.753999 0.747643 Sr\n0.250089 0.245731 0.747762 Sr\n0.250063 0.246219 0.251973 Sr\n0.749812 0.753926 0.251844 Sr\n0.751522 0.761298 0.748584 Ca\n0.751519 0.239256 0.748041 Ca\n0.248315 0.760530 0.252430 Ca\n0.751623 0.240397 0.251621 Ca\n0.998974 0.999965 0.000090 Fe\n0.997927 0.500055 0.999892 Fe\n0.500842 0.000046 0.000137 Fe\n0.501260 0.500135 0.000040 Co\n0.998502 0.999932 0.499836 Co\n0.998166 0.500047 0.499898 Co\n0.501628 0.999862 0.499827 Co\n0.502663 0.499900 0.500026 Co\n0.992717 0.000174 0.749771 O\n0.994339 0.499826 0.753118 O\n0.506406 0.000243 0.747071 O\n0.504477 0.499928 0.730809 O\n0.996739 0.000440 0.250448 O\n0.997760 0.499445 0.246601 O\n0.503236 0.000521 0.253098 O\n0.501289 0.499833 0.269150 O\n0.249104 0.997629 0.002085 O\n0.266625 0.501218 0.001546 O\n0.750618 0.001962 0.998591 O\n0.733361 0.499397 0.998747 O\n0.250949 0.996254 0.492926 O\n0.234108 0.502957 0.498671 O\n0.749450 0.002137 0.507682 O\n0.764859 0.496830 0.500270 O\n0.998363 0.748545 0.999718 O\n0.994246 0.251465 0.999906 O\n0.501983 0.749598 0.999420 O\n0.504737 0.250618 0.000015 O\n0.997738 0.764745 0.500412 O\n0.996093 0.235046 0.500022 O\n0.501825 0.760232 0.500292 O\n0.506039 0.239658 0.499986 O\n",
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{
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"structure_string": "Hf4 Ge2\n1.0\n-3.320305 3.320305 2.648973\n3.320305 -3.320305 2.648973\n3.320305 3.320305 -2.648973\nHf Ge\n4 2\ndirect\n0.155020 0.344980 0.500000 Hf\n0.344980 0.844980 0.189960 Hf\n0.844980 0.655020 0.500000 Hf\n0.655020 0.155020 0.810040 Hf\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n",
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"spacegroup": 140
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{
"id": "mp-1039355",
"created_at": "2022-09-04T14:48:27.379540Z",
"structure_string": "Ce2 Mg4\n1.0\n1.571153 -2.721316 0.000000\n1.571153 2.721316 0.000000\n0.000000 0.000000 17.085246\nCe Mg\n2 4\ndirect\n0.000000 0.000000 0.172871 Ce\n0.000000 0.000000 0.827129 Ce\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.343890 Mg\n0.666667 0.333333 0.000000 Mg\n0.666667 0.333333 0.656110 Mg\n",
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{
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"structure_string": "Sr2 Y1 Re1 O6\n1.0\n0.000000 4.178143 4.178143\n4.178143 0.000000 4.178143\n4.178143 4.178143 0.000000\nSr Y Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Re\n0.764296 0.235704 0.764296 O\n0.235704 0.235704 0.764296 O\n0.764296 0.764296 0.235704 O\n0.764296 0.235704 0.235704 O\n0.235704 0.764296 0.235704 O\n0.235704 0.764296 0.764296 O\n",
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{
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"created_at": "2022-09-04T14:48:18.908522Z",
"structure_string": "La1 Mg2 V3 S8\n1.0\n6.531481 0.101775 3.924325\n2.276743 6.113021 3.918610\n0.140353 0.091888 7.604892\nLa Mg V S\n1 2 3 8\ndirect\n0.500002 0.500010 0.499976 La\n0.872710 0.872510 0.874419 Mg\n0.127314 0.127512 0.125607 Mg\n0.500008 0.500001 0.999979 V\n0.999985 0.499996 0.500016 V\n0.499999 0.999986 0.500014 V\n0.738222 0.738922 0.739354 S\n0.237695 0.238304 0.724089 S\n0.237947 0.724084 0.238110 S\n0.723892 0.237874 0.237539 S\n0.762041 0.275905 0.761878 S\n0.276099 0.762116 0.762453 S\n0.261781 0.261078 0.260653 S\n0.762306 0.761696 0.275913 S\n",
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{
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{
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{
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"structure_string": "Ba1 In1 Cu6 O8\n1.0\n0.000000 4.696809 4.696809\n4.696809 0.000000 4.696809\n4.696809 4.696809 0.000000\nBa In Cu O\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.642225 0.642225 0.073324 O\n0.642225 0.073324 0.642225 O\n0.073324 0.642225 0.642225 O\n0.357775 0.926676 0.357775 O\n0.642225 0.642225 0.642225 O\n0.357775 0.357775 0.357775 O\n0.357775 0.357775 0.926676 O\n0.926676 0.357775 0.357775 O\n",
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{
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{
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"structure_string": "Ce1 Mg14 Ti1\n1.0\n6.518959 0.168672 0.000017\n-3.113373 5.392041 -0.000018\n0.000004 0.000018 10.425410\nCe Mg Ti\n1 14 1\ndirect\n0.155091 0.827600 0.124999 Ce\n0.162397 0.331194 0.625000 Mg\n0.165041 0.832525 0.625001 Mg\n0.654993 0.331216 0.125000 Mg\n0.663611 0.329995 0.625000 Mg\n0.654963 0.823865 0.125000 Mg\n0.663638 0.833652 0.625000 Mg\n0.338135 0.173240 0.378810 Mg\n0.338132 0.173240 0.871190 Mg\n0.338123 0.664794 0.378779 Mg\n0.338124 0.664792 0.871220 Mg\n0.844931 0.172505 0.365587 Mg\n0.844929 0.172507 0.884413 Mg\n0.833215 0.666611 0.383462 Mg\n0.833212 0.666613 0.866538 Mg\n0.171466 0.335650 0.125001 Ti\n",
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"volume": 371.9331016188729,
"volume_molar": 13.998959320326477,
"formula_full": "Ce1 Mg14 Ti1",
"formula_reduced": "CeMg14Ti",
"formula_anonymous": "ABC14",
"energy": -35.10220506,
"energy_per_atom": -2.19388781625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.10220506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2659227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.164000Z",
"spacegroup": 38
}
]
}