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{
"id": "mp-754596",
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"structure_string": "Rb2 Ga2 O4\n1.0\n0.000000 4.221845 4.221845\n4.221845 0.000000 4.221845\n4.221845 4.221845 0.000000\nRb Ga O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ga\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
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{
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},
{
"id": "mp-754598",
"created_at": "2022-09-04T14:39:57.937316Z",
"structure_string": "Hg9 Se3 O18\n1.0\n3.642762 -6.309449 0.000000\n3.642762 6.309449 0.000000\n0.000000 0.000000 10.637769\nHg Se O\n9 3 18\ndirect\n0.998776 0.697425 0.661685 Hg\n0.315956 0.810756 0.973340 Hg\n0.189244 0.505200 0.306673 Hg\n0.302575 0.301352 0.995018 Hg\n0.494800 0.684044 0.640007 Hg\n0.499915 0.187930 0.678402 Hg\n0.688016 0.500085 0.345068 Hg\n0.812070 0.311984 0.011735 Hg\n0.698648 0.001224 0.328352 Hg\n0.234338 0.016474 0.327566 Se\n0.782136 0.765662 0.994232 Se\n0.983526 0.217864 0.660899 Se\n0.000944 0.875347 0.399612 O\n0.282952 0.864336 0.228492 O\n0.326260 0.845895 0.707036 O\n0.154105 0.480365 0.040369 O\n0.135664 0.418616 0.561826 O\n0.124653 0.125597 0.732946 O\n0.249739 0.216585 0.240675 O\n0.519635 0.673740 0.373702 O\n0.581384 0.717048 0.895159 O\n0.428518 0.121370 0.436473 O\n0.874403 0.999056 0.066279 O\n0.481731 0.153267 0.947334 O\n0.671536 0.518269 0.614000 O\n0.692852 0.571482 0.103140 O\n0.966846 0.750261 0.907342 O\n0.846733 0.328464 0.280667 O\n0.878630 0.307148 0.769806 O\n0.783415 0.033154 0.574009 O\n",
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"density": 7.912899246219323,
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"volume": 488.9931583076152,
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"formula_full": "Hg9 Se3 O18",
"formula_reduced": "Hg3SeO6",
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{
"id": "mp-754599",
"created_at": "2022-09-04T14:46:15.634626Z",
"structure_string": "Ba4 Tm8 O16\n1.0\n3.426728 0.000000 0.000000\n0.000000 10.404451 0.000000\n0.000000 0.000000 12.044010\nBa Tm O\n4 8 16\ndirect\n0.750000 0.247844 0.351364 Ba\n0.250000 0.252156 0.851364 Ba\n0.750000 0.747844 0.148636 Ba\n0.250000 0.752156 0.648636 Ba\n0.750000 0.076094 0.608768 Tm\n0.750000 0.074132 0.110365 Tm\n0.250000 0.425868 0.610365 Tm\n0.250000 0.423906 0.108768 Tm\n0.750000 0.576094 0.891232 Tm\n0.750000 0.574132 0.389635 Tm\n0.250000 0.925868 0.889635 Tm\n0.250000 0.923906 0.391232 Tm\n0.250000 0.016257 0.717475 O\n0.750000 0.067643 0.925824 O\n0.250000 0.113210 0.483673 O\n0.250000 0.211077 0.154720 O\n0.750000 0.288923 0.654720 O\n0.750000 0.386790 0.983673 O\n0.250000 0.432357 0.425824 O\n0.750000 0.483743 0.217475 O\n0.250000 0.516257 0.782525 O\n0.750000 0.567643 0.574176 O\n0.250000 0.613210 0.016327 O\n0.250000 0.711077 0.345280 O\n0.750000 0.788923 0.845280 O\n0.750000 0.886790 0.516327 O\n0.250000 0.932357 0.074176 O\n0.750000 0.983743 0.282525 O\n",
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"volume": 429.4077811650901,
"volume_molar": 9.235550362912319,
"formula_full": "Ba4 Tm8 O16",
"formula_reduced": "BaTm2O4",
"formula_anonymous": "AB2C4",
"energy": -227.30804748999995,
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"updated_at": "2021-11-28T01:37:25.993000Z",
"spacegroup": 62
},
{
"id": "mp-754600",
"created_at": "2022-09-04T14:42:04.238039Z",
"structure_string": "Li2 Cr2 Fe2 O8\n1.0\n-2.950365 3.027791 4.185573\n2.950365 -3.027791 4.185573\n2.950365 3.027791 -4.185573\nLi Cr Fe O\n2 2 2 8\ndirect\n0.375993 0.125993 0.250000 Li\n0.624007 0.874007 0.750000 Li\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.791572 0.257328 0.534245 O\n0.230205 0.710539 0.980333 O\n0.230205 0.249872 0.519667 O\n0.223083 0.257328 0.965755 O\n0.776917 0.742672 0.034245 O\n0.769795 0.289461 0.019667 O\n0.769795 0.750128 0.480333 O\n0.208428 0.742672 0.465755 O\n",
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"density": 3.9699107575776575,
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"volume": 149.5603776978459,
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"formula_full": "Li2 Cr2 Fe2 O8",
"formula_reduced": "LiCrFeO4",
"formula_anonymous": "ABCD4",
"energy": -107.39525619,
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{
"id": "mp-754601",
"created_at": "2022-09-04T14:41:02.847616Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n5.889581 -0.000624 0.000275\n-2.945331 5.101463 -0.000549\n0.000292 -0.000506 10.254401\nLi V Te O\n4 6 2 16\ndirect\n0.333312 0.666685 0.899436 Li\n0.000015 0.000034 0.989909 Li\n0.999985 0.000018 0.489909 Li\n0.666688 0.333374 0.399436 Li\n0.177822 0.821778 0.219400 V\n0.178337 0.356152 0.219389 V\n0.643948 0.822279 0.219369 V\n0.356052 0.178331 0.719369 V\n0.822178 0.643955 0.719400 V\n0.821663 0.177815 0.719389 V\n0.333380 0.666660 0.505558 Te\n0.666620 0.333280 0.005558 Te\n0.160968 0.839963 0.602090 O\n0.021560 0.510911 0.329204 O\n0.333330 0.666611 0.102974 O\n0.999979 0.000101 0.303966 O\n0.000021 0.000124 0.803966 O\n0.160049 0.321074 0.602154 O\n0.489233 0.978435 0.329258 O\n0.489285 0.510716 0.329083 O\n0.321007 0.159866 0.102128 O\n0.678993 0.838858 0.602128 O\n0.510767 0.489201 0.829258 O\n0.510715 0.021431 0.829083 O\n0.666670 0.333281 0.602974 O\n0.839032 0.678995 0.102090 O\n0.978440 0.489350 0.829204 O\n0.839951 0.161025 0.102154 O\n",
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"formula_full": "Li4 V6 Te2 O16",
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{
"id": "mp-754602",
"created_at": "2022-09-04T14:47:55.173989Z",
"structure_string": "Fe6 O10 F2\n1.0\n3.225591 4.510840 0.000000\n-3.225591 4.510840 0.000000\n0.000000 3.068611 6.711259\nFe O F\n6 10 2\ndirect\n0.823901 0.823901 0.654518 Fe\n0.500000 0.500000 0.500000 Fe\n0.819055 0.819055 0.172250 Fe\n0.500000 0.500000 0.000000 Fe\n0.176099 0.176099 0.345482 Fe\n0.180945 0.180945 0.827750 Fe\n0.814462 0.185538 0.500000 O\n0.138029 0.524745 0.162399 O\n0.409088 0.409088 0.785498 O\n0.719245 0.719245 0.465312 O\n0.590912 0.590912 0.214502 O\n0.280755 0.280755 0.534688 O\n0.524745 0.138029 0.162399 O\n0.185538 0.814462 0.500000 O\n0.861971 0.475255 0.837601 O\n0.475255 0.861971 0.837601 O\n0.060171 0.060171 0.129670 F\n0.939829 0.939829 0.870330 F\n",
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"formula_full": "Fe6 O10 F2",
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{
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"structure_string": "Ba2 Be2 P2 O8 F2\n1.0\n3.491932 3.484874 0.000000\n-3.491932 3.484874 0.000000\n0.000000 3.427912 8.482948\nBa Be P O F\n2 2 2 8 2\ndirect\n0.000495 0.750461 0.999396 Ba\n0.750461 0.000495 0.499396 Ba\n0.167390 0.400975 0.663538 Be\n0.400975 0.167390 0.163538 Be\n0.582809 0.312239 0.834493 P\n0.312239 0.582809 0.334493 P\n0.840141 0.485995 0.703018 O\n0.602324 0.354068 0.994984 O\n0.999169 0.583018 0.341022 O\n0.306910 0.436118 0.801321 O\n0.354068 0.602324 0.494984 O\n0.583018 0.999169 0.841022 O\n0.436118 0.306910 0.301321 O\n0.485995 0.840141 0.203018 O\n0.173642 0.086953 0.651798 F\n0.086953 0.173642 0.151798 F\n",
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{
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"structure_string": "Li2 Lu2 O4\n1.0\n-2.177052 2.177052 5.048674\n2.177052 -2.177052 5.048674\n2.177052 2.177052 -5.048674\nLi Lu O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Lu\n0.777350 0.777350 0.000000 O\n0.222650 0.222650 0.000000 O\n0.527350 0.027350 0.500000 O\n0.972650 0.472650 0.500000 O\n",
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{
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"structure_string": "Fe6 O11 F1\n1.0\n3.234515 4.456939 0.000000\n-3.234515 4.456939 0.000000\n0.000000 2.923659 6.641843\nFe O F\n6 11 1\ndirect\n0.333073 0.333073 0.164912 Fe\n0.664312 0.664312 0.332771 Fe\n0.343627 0.343627 0.668528 Fe\n0.668832 0.668832 0.836289 Fe\n0.993251 0.993251 0.490184 Fe\n0.998215 0.998215 0.009150 Fe\n0.976298 0.354000 0.332538 O\n0.641635 0.028836 0.669116 O\n0.766536 0.766536 0.043627 O\n0.440089 0.440089 0.372928 O\n0.229409 0.229409 0.958002 O\n0.574133 0.574133 0.621169 O\n0.886709 0.886709 0.300818 O\n0.028836 0.641635 0.669116 O\n0.354000 0.976298 0.332538 O\n0.692670 0.306401 0.998884 O\n0.306401 0.692670 0.998884 O\n0.101978 0.101978 0.700546 F\n",
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{
"id": "mp-754607",
"created_at": "2022-09-04T14:42:09.217065Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n3.041731 0.000000 0.000000\n0.000000 5.101164 0.000000\n0.000000 1.552243 4.901203\nLi Mn Fe O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Fe\n0.000000 0.747750 0.736951 O\n0.500000 0.250260 0.721185 O\n0.000000 0.252250 0.263049 O\n0.500000 0.749740 0.278815 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.119478452663279,
"density_atomic": 0.10519551067800796,
"volume": 76.04887269844748,
"volume_molar": 5.724712700367148,
"formula_full": "Li2 Mn1 Fe1 O4",
"formula_reduced": "Li2MnFeO4",
"formula_anonymous": "ABC2D4",
"energy": -57.418138850000005,
"energy_per_atom": -7.177267356250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.74613885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0000281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.163000Z",
"spacegroup": 10
},
{
"id": "mp-754608",
"created_at": "2022-09-04T14:39:58.549464Z",
"structure_string": "V4 Si4 O12\n1.0\n-0.979206 -0.000006 4.958919\n4.853476 4.568484 0.051087\n-4.853467 4.568474 -0.051095\nV Si O\n4 4 12\ndirect\n0.250017 0.905737 0.905745 V\n0.249996 0.276503 0.276486 V\n0.749974 0.094246 0.094262 V\n0.750002 0.723498 0.723493 V\n0.710592 0.208406 0.612552 Si\n0.210598 0.387447 0.791602 Si\n0.789408 0.612553 0.208405 Si\n0.289404 0.791602 0.387448 Si\n0.649865 0.032909 0.780190 O\n0.149873 0.219807 0.967110 O\n0.850136 0.780191 0.032908 O\n0.350131 0.967110 0.219811 O\n0.915486 0.405590 0.704124 O\n0.415477 0.295873 0.594408 O\n0.584517 0.704126 0.405591 O\n0.084521 0.594409 0.295870 O\n0.854215 0.144333 0.393908 O\n0.354212 0.606083 0.855668 O\n0.645780 0.393909 0.144335 O\n0.145794 0.855667 0.606084 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 3.8287414944775016,
"density_atomic": 0.09075844880135737,
"volume": 220.3651589922379,
"volume_molar": 6.635350030255182,
"formula_full": "V4 Si4 O12",
"formula_reduced": "VSiO3",
"formula_anonymous": "ABC3",
"energy": -173.58838253000002,
"energy_per_atom": -8.679419126500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.54438253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.440000Z",
"spacegroup": 15
}
]
}