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{
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{
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"formula_full": "Ba4 Zn2 Cr4 Cu2 F28",
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{
"id": "mp-1187572",
"created_at": "2022-09-04T14:40:43.872914Z",
"structure_string": "Yb1 Cr1 O3\n1.0\n3.777665 0.000000 0.000000\n0.000000 3.777665 0.000000\n0.000000 0.000000 3.777665\nYb Cr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-674349",
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"structure_string": "V10 Co2 O30\n1.0\n4.610503 8.721749 0.000000\n-4.610503 8.721749 0.000000\n0.000000 5.061277 7.926581\nV Co O\n10 2 30\ndirect\n0.031006 0.001928 0.655191 V\n0.178993 0.226465 0.230035 V\n0.320167 0.279151 0.638166 V\n0.467296 0.483081 0.692652 V\n0.516919 0.532704 0.307348 V\n0.720849 0.679833 0.361834 V\n0.147418 0.541056 0.347442 V\n0.458944 0.852582 0.652558 V\n0.773535 0.821007 0.769965 V\n0.998072 0.968994 0.344809 V\n0.036138 0.639802 0.981979 Co\n0.360198 0.963862 0.018021 Co\n0.366826 0.082316 0.123031 O\n0.068320 0.092773 0.401596 O\n0.138092 0.021364 0.132854 O\n0.232300 0.301705 0.312472 O\n0.815812 0.081912 0.309078 O\n0.918088 0.184188 0.690922 O\n0.064051 0.413059 0.098356 O\n0.120457 0.632369 0.111218 O\n0.434920 0.091259 0.587083 O\n0.564362 0.301782 0.815484 O\n0.698218 0.435638 0.184516 O\n0.908741 0.565080 0.412917 O\n0.259930 0.225157 0.846485 O\n0.363823 0.488268 0.280266 O\n0.445819 0.398414 0.552146 O\n0.601586 0.554181 0.447854 O\n0.511732 0.636177 0.719734 O\n0.774843 0.740070 0.153515 O\n0.130566 0.422002 0.566616 O\n0.252413 0.575603 0.793374 O\n0.424397 0.747587 0.206626 O\n0.577998 0.869434 0.433384 O\n0.917684 0.633174 0.876969 O\n0.068723 0.748194 0.362880 O\n0.251806 0.931277 0.637120 O\n0.698295 0.767700 0.687528 O\n0.978636 0.861908 0.867146 O\n0.907227 0.931680 0.598404 O\n0.586941 0.935949 0.901644 O\n0.367631 0.879543 0.888782 O\n",
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{
"id": "mp-1078132",
"created_at": "2022-09-04T14:40:43.865704Z",
"structure_string": "La4 Fe2 Se4 O4\n1.0\n0.000145 -3.995932 0.000054\n4.955035 1.997828 -3.004812\n4.920030 -1.998313 11.437611\nLa Fe Se O\n4 2 4 4\ndirect\n0.820996 0.014113 0.372127 La\n0.320994 0.514119 0.872134 La\n0.679008 0.485881 0.127866 La\n0.179004 0.985886 0.627873 La\n0.499999 0.500000 0.500000 Fe\n0.999999 0.000001 0.000000 Fe\n0.100639 0.543173 0.341931 Se\n0.600640 0.043173 0.841934 Se\n0.399360 0.956826 0.158066 Se\n0.899361 0.456827 0.658069 Se\n0.344685 0.148809 0.459441 O\n0.844690 0.648825 0.959450 O\n0.155310 0.351176 0.040551 O\n0.655315 0.851191 0.540559 O\n",
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],
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"density": 6.089611783404191,
"density_atomic": 0.04902977088287633,
"volume": 285.5407999650577,
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"formula_full": "La4 Fe2 Se4 O4",
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{
"id": "mp-1198325",
"created_at": "2022-09-04T14:40:43.985227Z",
"structure_string": "K4 Mn4 P4 O12 F12\n1.0\n12.873990 0.000000 0.000000\n0.000000 5.517925 0.000000\n0.000000 3.234930 7.185204\nK Mn P O F\n4 4 4 12 12\ndirect\n0.200530 0.646692 0.811137 K\n0.299470 0.646692 0.311137 K\n0.799470 0.353308 0.188863 K\n0.700530 0.353308 0.688863 K\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.106771 0.126155 0.314589 P\n0.393229 0.126155 0.814589 P\n0.893229 0.873845 0.685411 P\n0.606771 0.873845 0.185411 P\n0.114850 0.833440 0.443458 O\n0.385150 0.833440 0.943458 O\n0.885150 0.166560 0.556542 O\n0.614850 0.166560 0.056542 O\n0.027644 0.196487 0.155659 O\n0.472356 0.196487 0.655659 O\n0.972356 0.803513 0.844341 O\n0.527644 0.803513 0.344341 O\n0.102339 0.312817 0.413913 O\n0.397661 0.312817 0.913913 O\n0.897661 0.687183 0.586087 O\n0.602339 0.687183 0.086087 O\n0.055338 0.334512 0.742870 F\n0.444662 0.334512 0.242870 F\n0.944662 0.665488 0.257130 F\n0.555338 0.665488 0.757130 F\n0.134714 0.866234 0.037937 F\n0.365286 0.866234 0.537937 F\n0.865286 0.133766 0.962063 F\n0.634714 0.133766 0.462063 F\n0.217407 0.206395 0.211598 F\n0.282593 0.206395 0.711598 F\n0.782593 0.793605 0.788402 F\n0.717407 0.793605 0.288402 F\n",
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{
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{
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"structure_string": "Cr4 O12\n1.0\n4.614403 5.089607 0.000000\n-4.614403 5.089607 0.000000\n0.000000 2.081807 5.475172\nCr O\n4 12\ndirect\n0.796351 0.617404 0.770095 Cr\n0.617404 0.796351 0.270095 Cr\n0.382596 0.203649 0.729905 Cr\n0.203649 0.382596 0.229905 Cr\n0.969745 0.776382 0.667190 O\n0.897069 0.395809 0.812953 O\n0.776382 0.969745 0.167190 O\n0.649346 0.642976 0.554787 O\n0.604191 0.102931 0.687047 O\n0.642976 0.649346 0.054787 O\n0.357024 0.350654 0.945213 O\n0.395809 0.897069 0.312953 O\n0.350654 0.357024 0.445213 O\n0.223618 0.030255 0.832810 O\n0.102931 0.604191 0.187047 O\n0.030255 0.223618 0.332810 O\n",
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{
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"structure_string": "Sr1 Nd1 Co1 Sb1 O6\n1.0\n0.000000 -4.004393 -4.004393\n4.004393 0.000000 -4.004393\n4.004393 -4.004393 0.000000\nSr Nd Co Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Sb\n0.746418 0.253582 0.253582 O\n0.253582 0.746418 0.746418 O\n0.746418 0.253582 0.746418 O\n0.253582 0.746418 0.253582 O\n0.746418 0.746418 0.253582 O\n0.253582 0.253582 0.746418 O\n",
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.413000Z",
"spacegroup": 191
},
{
"id": "mp-23541",
"created_at": "2022-09-04T14:40:44.058300Z",
"structure_string": "K2 Sn4 Br10\n1.0\n-4.239261 4.239261 7.523625\n4.239261 -4.239261 7.523625\n4.239261 4.239261 -7.523625\nK Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.677023 0.177023 0.854046 Sn\n0.322977 0.822977 0.145954 Sn\n0.822977 0.677023 0.500000 Sn\n0.177023 0.322977 0.500000 Sn\n0.296434 0.796434 0.825259 Br\n0.703566 0.203566 0.174741 Br\n0.971175 0.471175 0.174741 Br\n0.028825 0.528825 0.825259 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.528825 0.703566 0.500000 Br\n0.471175 0.296434 0.500000 Br\n0.203566 0.028825 0.500000 Br\n0.796434 0.971175 0.500000 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Sn",
"Br"
],
"chemical_system": "Br-K-Sn",
"density": 4.151288825389888,
"density_atomic": 0.029583703350005243,
"volume": 540.8383058301984,
"volume_molar": 20.356277538183647,
"formula_full": "K2 Sn4 Br10",
"formula_reduced": "KSn2Br5",
"formula_anonymous": "AB2C5",
"energy": -56.50835921,
"energy_per_atom": -3.531772450625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.16835921,
"band_gap": 2.3618,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.317000Z",
"spacegroup": 140
},
{
"id": "mp-977434",
"created_at": "2022-09-04T14:40:53.598937Z",
"structure_string": "Nb3 Ru1\n1.0\n0.000000 3.240439 3.240439\n3.240439 0.000000 3.240439\n3.240439 3.240439 0.000000\nNb Ru\n3 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"Ru"
],
"chemical_system": "Nb-Ru",
"density": 9.267233216414624,
"density_atomic": 0.05877849261754316,
"volume": 68.05210242506544,
"volume_molar": 10.245483495442038,
"formula_full": "Nb3 Ru1",
"formula_reduced": "Nb3Ru",
"formula_anonymous": "AB3",
"energy": -40.35141734,
"energy_per_atom": -10.087854335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.35141734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.644000Z",
"spacegroup": 225
}
]
}