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{
"id": "mp-754069",
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"structure_string": "Co4 Hg2 O8\n1.0\n0.000000 4.383726 4.383726\n4.383726 0.000000 4.383726\n4.383726 4.383726 0.000000\nCo Hg O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Co\n0.625000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n0.809615 0.396795 0.396795 O\n0.853205 0.440385 0.853205 O\n0.853205 0.853205 0.440385 O\n0.396795 0.809615 0.396795 O\n0.396795 0.396795 0.396795 O\n0.440385 0.853205 0.853205 O\n0.853205 0.853205 0.853205 O\n0.396795 0.396795 0.809615 O\n",
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{
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{
"id": "mp-754071",
"created_at": "2022-09-04T14:48:18.217650Z",
"structure_string": "Pb4 O6\n1.0\n3.573872 0.000000 0.000000\n0.000000 5.770358 0.000000\n0.000000 0.000000 7.424489\nPb O\n4 6\ndirect\n0.500000 0.667576 0.101296 Pb\n0.500000 0.143003 0.385231 Pb\n0.000000 0.643003 0.614769 Pb\n0.000000 0.167576 0.898704 Pb\n0.000000 0.920649 0.139551 O\n0.000000 0.423893 0.146900 O\n0.500000 0.710878 0.409026 O\n0.000000 0.210878 0.590974 O\n0.500000 0.923893 0.853100 O\n0.500000 0.420649 0.860449 O\n",
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"volume": 153.11167947168397,
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"formula_full": "Pb4 O6",
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"spacegroup": 31
},
{
"id": "mp-754072",
"created_at": "2022-09-04T14:42:10.837298Z",
"structure_string": "V4 O4 F4\n1.0\n-0.000001 4.991853 -0.000002\n-0.965989 -0.000002 5.026254\n5.170290 -0.000001 -0.083179\nV O F\n4 4 4\ndirect\n0.967712 0.795672 0.694628 V\n0.532287 0.295671 0.694626 V\n0.467710 0.704340 0.305339 V\n0.032293 0.204341 0.305340 V\n0.745847 0.990878 0.456647 O\n0.754154 0.490879 0.456648 O\n0.245845 0.509109 0.543370 O\n0.254155 0.009109 0.543370 O\n0.188258 0.854316 0.053953 F\n0.311740 0.354319 0.053956 F\n0.688244 0.645682 0.946060 F\n0.811754 0.145684 0.946061 F\n",
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"chemical_system": "F-O-V",
"density": 4.4139221884475415,
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"volume": 129.32314094116333,
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"formula_full": "V4 O4 F4",
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{
"id": "mp-754073",
"created_at": "2022-09-04T14:41:31.074068Z",
"structure_string": "Lu4 Ti2 O10\n1.0\n2.017982 -5.371265 0.000000\n2.017982 5.371265 0.000000\n0.000000 0.000000 10.360855\nLu Ti O\n4 2 10\ndirect\n0.142541 0.857459 0.431723 Lu\n0.142541 0.857459 0.068277 Lu\n0.857459 0.142541 0.568277 Lu\n0.857459 0.142541 0.931723 Lu\n0.175551 0.824449 0.750000 Ti\n0.824449 0.175551 0.250000 Ti\n0.051173 0.948827 0.877055 O\n0.051173 0.948827 0.622945 O\n0.705530 0.294470 0.412102 O\n0.705530 0.294470 0.087898 O\n0.267760 0.732240 0.250000 O\n0.732240 0.267760 0.750000 O\n0.294470 0.705530 0.587898 O\n0.294470 0.705530 0.912102 O\n0.948827 0.051173 0.122945 O\n0.948827 0.051173 0.377055 O\n",
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"density": 7.064866530415413,
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"volume": 224.60502021591478,
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"formula_full": "Lu4 Ti2 O10",
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{
"id": "mp-754074",
"created_at": "2022-09-04T14:46:10.206524Z",
"structure_string": "Li4 V4 Sn2 O12\n1.0\n-2.656838 4.628765 0.000068\n0.000232 0.000320 10.331501\n5.337069 0.029182 0.000108\nLi V Sn O\n4 4 2 12\ndirect\n0.641346 0.749889 0.141092 Li\n0.858887 0.250122 0.358655 Li\n0.141386 0.749718 0.641826 Li\n0.358181 0.250285 0.858635 Li\n0.335814 0.999993 0.664204 V\n0.163464 0.500034 0.836734 V\n0.835711 0.499998 0.164154 V\n0.664276 0.999993 0.335751 V\n0.999819 0.999981 0.000089 Sn\n0.500103 0.500055 0.499927 Sn\n0.165922 0.596961 0.164806 O\n0.334330 0.096852 0.334679 O\n0.665344 0.903127 0.665710 O\n0.835185 0.402992 0.834069 O\n0.664806 0.108930 0.016315 O\n0.335643 0.891334 0.984220 O\n0.516526 0.391306 0.163815 O\n0.836262 0.608605 0.483455 O\n0.983662 0.891104 0.335210 O\n0.164235 0.391807 0.516634 O\n0.483310 0.608220 0.835667 O\n0.015787 0.108693 0.664353 O\n",
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"formula_full": "Li4 V4 Sn2 O12",
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{
"id": "mp-754075",
"created_at": "2022-09-04T14:43:49.905593Z",
"structure_string": "Li2 Hf2 P2 C2 O14\n1.0\n6.599138 0.000000 0.000000\n0.000000 5.548790 0.000000\n0.000000 0.453393 8.831834\nLi Hf P C O\n2 2 2 2 14\ndirect\n0.452644 0.747132 0.836536 Li\n0.952644 0.252868 0.163464 Li\n0.247469 0.203066 0.661553 Hf\n0.747469 0.796934 0.338447 Hf\n0.751295 0.274656 0.558219 P\n0.251295 0.725344 0.441781 P\n0.262255 0.267869 0.947534 C\n0.762255 0.732131 0.052466 C\n0.721448 0.696139 0.919394 O\n0.269347 0.051125 0.887471 O\n0.291077 0.444056 0.839269 O\n0.938033 0.211880 0.657034 O\n0.559722 0.190700 0.643866 O\n0.266079 0.855994 0.593239 O\n0.742783 0.548735 0.517208 O\n0.242783 0.451265 0.482792 O\n0.766079 0.144006 0.406761 O\n0.059722 0.809300 0.356134 O\n0.438033 0.788120 0.342966 O\n0.791077 0.555944 0.160731 O\n0.769347 0.948875 0.112529 O\n0.221448 0.303861 0.080606 O\n",
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{
"id": "mp-754076",
"created_at": "2022-09-04T14:43:02.614652Z",
"structure_string": "Li4 Mn3 Fe3 Co2 O16\n1.0\n2.926297 5.100061 0.000000\n-2.926297 5.100061 0.000000\n0.000000 0.174594 9.378901\nLi Mn Fe Co O\n4 3 3 2 16\ndirect\n0.668697 0.668697 0.894407 Li\n0.999048 0.999048 0.997338 Li\n0.001961 0.001961 0.495466 Li\n0.334285 0.334285 0.394439 Li\n0.827335 0.827335 0.214100 Mn\n0.661903 0.168956 0.712953 Mn\n0.168956 0.661903 0.712953 Mn\n0.828538 0.339223 0.212172 Fe\n0.339223 0.828538 0.212172 Fe\n0.168396 0.168396 0.711046 Fe\n0.662904 0.662904 0.481149 Co\n0.330929 0.330929 0.984098 Co\n0.828050 0.333171 0.600042 O\n0.522528 0.522528 0.348921 O\n0.672284 0.672284 0.101476 O\n0.993085 0.993085 0.306972 O\n0.993738 0.993738 0.809190 O\n0.333171 0.828050 0.600042 O\n0.956162 0.528323 0.344944 O\n0.528323 0.956162 0.344944 O\n0.169556 0.169556 0.095126 O\n0.837656 0.837656 0.603208 O\n0.485930 0.043554 0.844156 O\n0.043554 0.485930 0.844156 O\n0.340996 0.340996 0.605437 O\n0.662232 0.162141 0.098571 O\n0.478578 0.478578 0.839798 O\n0.162141 0.662232 0.098571 O\n",
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"formula_full": "Li4 Mn3 Fe3 Co2 O16",
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{
"id": "mp-754077",
"created_at": "2022-09-04T14:48:31.529551Z",
"structure_string": "V2 Cr4 O8\n1.0\n0.000000 4.282564 4.282564\n4.282564 0.000000 4.282564\n4.282564 4.282564 0.000000\nV Cr O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.904211 0.365263 0.365263 O\n0.884737 0.884737 0.345789 O\n0.365263 0.904211 0.365263 O\n0.365263 0.365263 0.365263 O\n0.884737 0.884737 0.884737 O\n0.884737 0.345789 0.884737 O\n0.365263 0.365263 0.904211 O\n0.345789 0.884737 0.884737 O\n",
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{
"id": "mp-754078",
"created_at": "2022-09-04T14:40:59.582289Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n3.850457 3.456966 0.000000\n-3.850457 3.456966 0.000000\n0.000000 0.195078 6.947934\nLi Fe P O\n1 2 2 8\ndirect\n0.501046 0.498954 0.000000 Li\n0.992970 0.007030 0.000000 Fe\n0.516333 0.483667 0.500000 Fe\n0.491552 0.994226 0.247280 P\n0.005774 0.508448 0.752720 P\n0.561275 0.293312 0.244747 O\n0.132115 0.434026 0.565487 O\n0.638715 0.883552 0.069143 O\n0.195821 0.924711 0.208661 O\n0.075289 0.804179 0.791339 O\n0.116448 0.361285 0.930857 O\n0.565974 0.867885 0.434513 O\n0.706688 0.438725 0.755253 O\n",
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{
"id": "mp-754079",
"created_at": "2022-09-04T14:45:04.929254Z",
"structure_string": "Gd4 As4 O16\n1.0\n7.077276 0.000000 0.000000\n0.000000 6.708872 0.000000\n0.000000 4.873583 6.645862\nGd As O\n4 4 16\ndirect\n0.852830 0.809883 0.781715 Gd\n0.352830 0.190117 0.718285 Gd\n0.647170 0.809883 0.281715 Gd\n0.147170 0.190117 0.218285 Gd\n0.838704 0.310995 0.801148 As\n0.338704 0.689005 0.698852 As\n0.661296 0.310995 0.301148 As\n0.161296 0.689005 0.198852 As\n0.894717 0.355514 0.981778 O\n0.652499 0.107407 0.895363 O\n0.287455 0.384987 0.887761 O\n0.506337 0.833920 0.745940 O\n0.787455 0.615013 0.612239 O\n0.006337 0.166080 0.754060 O\n0.152499 0.892593 0.604637 O\n0.394717 0.644486 0.518222 O\n0.605283 0.355514 0.481778 O\n0.847501 0.107407 0.395363 O\n0.993663 0.833920 0.245940 O\n0.212545 0.384987 0.387761 O\n0.493663 0.166080 0.254060 O\n0.712545 0.615013 0.112239 O\n0.347501 0.892593 0.104637 O\n0.105283 0.644486 0.018222 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"As",
"O"
],
"chemical_system": "As-Gd-O",
"density": 6.23421855645584,
"density_atomic": 0.07605789195207723,
"volume": 315.5491085017448,
"volume_molar": 7.917838117041749,
"formula_full": "Gd4 As4 O16",
"formula_reduced": "GdAsO4",
"formula_anonymous": "ABC4",
"energy": -220.37908876,
"energy_per_atom": -9.182462031666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.38708876,
"band_gap": 2.7853000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9997281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.545000Z",
"spacegroup": 14
},
{
"id": "mp-754080",
"created_at": "2022-09-04T14:47:14.808046Z",
"structure_string": "Li1 V3 Zn2 O8\n1.0\n5.164601 -2.986836 0.000000\n5.164601 2.986836 0.000000\n3.437228 0.000000 4.876448\nLi V Zn O\n1 3 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.120561 0.120561 0.120561 Zn\n0.879439 0.879439 0.879439 Zn\n0.742564 0.742564 0.742564 O\n0.285833 0.748913 0.748913 O\n0.714167 0.251087 0.251087 O\n0.251087 0.251087 0.714167 O\n0.251087 0.714167 0.251087 O\n0.257436 0.257436 0.257436 O\n0.748913 0.285833 0.748913 O\n0.748913 0.748913 0.285833 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Zn",
"O"
],
"chemical_system": "Li-O-V-Zn",
"density": 4.6200266100923875,
"density_atomic": 0.09305640922185379,
"volume": 150.44638103994427,
"volume_molar": 6.471494881822426,
"formula_full": "Li1 V3 Zn2 O8",
"formula_reduced": "LiV3Zn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -103.34226411,
"energy_per_atom": -7.381590293571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.74626411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.789000Z",
"spacegroup": 166
}
]
}