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{
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{
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{
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{
"id": "mp-634965",
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{
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{
"id": "mp-1211167",
"created_at": "2022-09-04T14:48:17.703651Z",
"structure_string": "Li1 Cr4 Ga1 S8\n1.0\n0.000000 5.044589 5.044589\n5.044589 0.000000 5.044589\n5.044589 5.044589 0.000000\nLi Cr Ga S\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.370889 0.370889 0.370889 Cr\n0.370889 0.370889 0.887333 Cr\n0.370889 0.887333 0.370889 Cr\n0.887333 0.370889 0.370889 Cr\n0.750000 0.750000 0.750000 Ga\n0.137044 0.137044 0.137044 S\n0.137044 0.137044 0.588867 S\n0.137044 0.588867 0.137044 S\n0.588867 0.137044 0.137044 S\n0.615191 0.615191 0.615191 S\n0.615191 0.615191 0.154428 S\n0.615191 0.154428 0.615191 S\n0.154428 0.615191 0.615191 S\n",
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{
"id": "mp-1176581",
"created_at": "2022-09-04T14:48:17.719307Z",
"structure_string": "Li4 Ti4 P8 O28\n1.0\n4.088515 4.894150 0.000000\n-4.088515 4.894150 0.000000\n0.000000 4.781931 12.556815\nLi Ti P O\n4 4 8 28\ndirect\n0.233523 0.967091 0.376863 Li\n0.967091 0.233523 0.876863 Li\n0.032909 0.766477 0.123137 Li\n0.766477 0.032909 0.623137 Li\n0.123799 0.593605 0.643463 Ti\n0.406395 0.876201 0.856537 Ti\n0.593605 0.123799 0.143463 Ti\n0.876201 0.406395 0.356537 Ti\n0.907562 0.753865 0.866648 P\n0.581009 0.666892 0.073943 P\n0.333108 0.418991 0.426057 P\n0.753865 0.907562 0.366648 P\n0.246135 0.092438 0.633352 P\n0.666892 0.581009 0.573943 P\n0.418991 0.333108 0.926057 P\n0.092438 0.246135 0.133352 P\n0.064538 0.881069 0.889768 O\n0.664994 0.810113 0.126813 O\n0.118931 0.935462 0.610232 O\n0.734449 0.912551 0.815474 O\n0.559858 0.465041 0.354877 O\n0.018660 0.574276 0.806859 O\n0.787132 0.610540 0.980178 O\n0.216247 0.611809 0.475503 O\n0.388191 0.783753 0.024497 O\n0.534959 0.440142 0.145123 O\n0.389460 0.212868 0.519822 O\n0.810113 0.664994 0.626813 O\n0.425724 0.981340 0.693141 O\n0.087449 0.265551 0.684526 O\n0.912551 0.734449 0.315474 O\n0.574276 0.018660 0.306859 O\n0.189887 0.335006 0.373187 O\n0.610540 0.787132 0.480178 O\n0.465041 0.559858 0.854877 O\n0.611809 0.216247 0.975503 O\n0.783753 0.388191 0.524497 O\n0.212868 0.389460 0.019822 O\n0.981340 0.425724 0.193141 O\n0.440142 0.534959 0.645123 O\n0.265551 0.087449 0.184526 O\n0.881069 0.064538 0.389768 O\n0.335006 0.189887 0.873187 O\n0.935462 0.118931 0.110232 O\n",
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{
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"structure_string": "Y2 Mo4 O14 F2\n1.0\n6.659997 0.000000 0.000000\n0.000000 4.358989 0.000000\n0.000000 0.102473 11.544899\nY Mo O F\n2 4 14 2\ndirect\n0.799064 0.000000 0.750000 Y\n0.200936 0.000000 0.250000 Y\n0.331499 0.903079 0.594226 Mo\n0.331499 0.096921 0.905774 Mo\n0.668501 0.096921 0.405774 Mo\n0.668501 0.903079 0.094226 Mo\n0.342291 0.505873 0.597064 O\n0.342291 0.494127 0.902936 O\n0.657709 0.494127 0.402936 O\n0.657709 0.505873 0.097064 O\n0.077894 0.983049 0.628156 O\n0.077894 0.016951 0.871844 O\n0.922106 0.016951 0.371844 O\n0.922106 0.983049 0.128156 O\n0.649315 0.999086 0.566543 O\n0.649315 0.000914 0.933457 O\n0.350685 0.000914 0.433457 O\n0.350685 0.999086 0.066543 O\n0.440419 0.000000 0.750000 O\n0.559581 0.000000 0.250000 O\n0.802903 0.500000 0.750000 F\n0.197097 0.500000 0.250000 F\n",
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{
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"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.632986 0.000000 0.000000\n-0.065817 8.653266 0.000000\n-0.002328 -0.272447 9.983782\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.255121 0.085005 0.621634 Na\n0.997612 0.250806 0.876931 Na\n0.254684 0.077594 0.125310 Li\n0.018606 0.263651 0.379528 Li\n0.479779 0.265244 0.382125 Li\n0.481030 0.266677 0.886763 Li\n0.517187 0.739156 0.116955 Li\n0.982910 0.739500 0.115927 Li\n0.518965 0.734352 0.615386 Li\n0.981355 0.734901 0.615535 Li\n0.749312 0.916581 0.373477 Li\n0.741898 0.913893 0.876382 Li\n0.746370 0.356224 0.115704 Mn\n0.749068 0.358136 0.609615 Mn\n0.250531 0.645821 0.385475 Mn\n0.249369 0.645549 0.890218 Mn\n0.249759 0.405498 0.150698 P\n0.254580 0.415353 0.645546 P\n0.750440 0.593441 0.351817 P\n0.745180 0.595958 0.854610 P\n0.749196 0.041900 0.135206 C\n0.748368 0.041918 0.632832 C\n0.250211 0.951695 0.360357 C\n0.258937 0.953719 0.869957 C\n0.248481 0.101562 0.347474 O\n0.278499 0.100885 0.852413 O\n0.750151 0.088458 0.012746 O\n0.749491 0.088935 0.510856 O\n0.746300 0.141134 0.235020 O\n0.745248 0.142345 0.732324 O\n0.061049 0.312353 0.104409 O\n0.431224 0.309486 0.097281 O\n0.064582 0.322101 0.598391 O\n0.435482 0.323172 0.586561 O\n0.254842 0.413535 0.307648 O\n0.750857 0.422456 0.397488 O\n0.266901 0.418830 0.801773 O\n0.732210 0.427523 0.903995 O\n0.252229 0.575102 0.101911 O\n0.749732 0.587530 0.195067 O\n0.251058 0.585516 0.599915 O\n0.748738 0.587061 0.697634 O\n0.566976 0.687302 0.404675 O\n0.935142 0.687683 0.405028 O\n0.565900 0.697338 0.904290 O\n0.933908 0.685297 0.907957 O\n0.250598 0.862295 0.253469 O\n0.247835 0.858381 0.767186 O\n0.251785 0.890340 0.476762 O\n0.249455 0.901241 0.990589 O\n0.750654 0.894572 0.160385 O\n0.750208 0.894999 0.658767 O\n",
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{
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"structure_string": "Sc8 Cr4 C12\n1.0\n3.278120 0.000000 0.000000\n0.000000 5.796820 0.000000\n0.000000 0.000000 14.109911\nSc Cr C\n8 4 12\ndirect\n0.000000 0.379300 0.812201 Sc\n0.000000 0.620700 0.187799 Sc\n0.000000 0.879300 0.687799 Sc\n0.000000 0.120700 0.312201 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.800102 0.846637 Cr\n0.500000 0.199898 0.153363 Cr\n0.500000 0.300102 0.653363 Cr\n0.500000 0.699898 0.346637 Cr\n0.000000 0.317801 0.092263 C\n0.000000 0.182199 0.592263 C\n0.000000 0.682199 0.907737 C\n0.500000 0.608178 0.721134 C\n0.000000 0.817801 0.407737 C\n0.500000 0.108178 0.778866 C\n0.500000 0.360888 0.382370 C\n0.500000 0.139112 0.882370 C\n0.500000 0.860888 0.117630 C\n0.500000 0.891822 0.221134 C\n0.500000 0.391822 0.278866 C\n0.500000 0.639112 0.617630 C\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -209.8525766,
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"updated_at": "2021-11-28T01:38:58.032000Z",
"spacegroup": 55
},
{
"id": "mp-559061",
"created_at": "2022-09-04T14:48:17.730577Z",
"structure_string": "K4 Hg4 S2 Cl8 O6\n1.0\n6.116761 0.000000 0.000000\n0.000000 9.798849 0.000000\n0.000000 3.648656 9.769886\nK Hg S Cl O\n4 4 2 8 6\ndirect\n0.750000 0.400084 0.177069 K\n0.750000 0.872195 0.943572 K\n0.250000 0.599916 0.822931 K\n0.250000 0.127805 0.056428 K\n0.250000 0.592639 0.368227 Hg\n0.750000 0.884054 0.472411 Hg\n0.250000 0.115946 0.527589 Hg\n0.750000 0.407361 0.631773 Hg\n0.750000 0.307430 0.881890 S\n0.250000 0.692570 0.118110 S\n0.750000 0.580119 0.392376 Cl\n0.750000 0.162343 0.532601 Cl\n0.250000 0.981064 0.766145 Cl\n0.250000 0.837657 0.467399 Cl\n0.750000 0.018936 0.233855 Cl\n0.250000 0.419881 0.607624 Cl\n0.250000 0.276802 0.293167 Cl\n0.750000 0.723198 0.706833 Cl\n0.250000 0.852476 0.080608 O\n0.450545 0.640175 0.068597 O\n0.750000 0.147524 0.919392 O\n0.549455 0.359825 0.931403 O\n0.950545 0.359825 0.931403 O\n0.049455 0.640175 0.068597 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Hg",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-K-O-S",
"density": 3.977104561121318,
"density_atomic": 0.04098502163004064,
"volume": 585.579781234245,
"volume_molar": 14.693516120010962,
"formula_full": "K4 Hg4 S2 Cl8 O6",
"formula_reduced": "K2Hg2SCl4O3",
"formula_anonymous": "AB2C2D3E4",
"energy": -97.25594721,
"energy_per_atom": -4.05233113375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -88.22194721,
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"updated_at": "2021-11-28T01:38:55.976000Z",
"spacegroup": 11
},
{
"id": "mp-29520",
"created_at": "2022-09-04T14:48:17.733330Z",
"structure_string": "Li2 Au2 I8\n1.0\n4.469893 0.000000 0.000000\n0.000000 7.211598 0.000000\n0.000000 6.744670 13.492392\nLi Au I\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.507327 0.202217 0.611972 I\n0.007327 0.797783 0.888028 I\n0.492673 0.797783 0.388028 I\n0.992673 0.202217 0.111972 I\n0.171560 0.692764 0.638145 I\n0.671560 0.307236 0.861855 I\n0.828440 0.307236 0.361855 I\n0.328440 0.692764 0.138145 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Au",
"I"
],
"chemical_system": "Au-I-Li",
"density": 5.433153110501896,
"density_atomic": 0.02759075970595226,
"volume": 434.92821973333315,
"volume_molar": 21.82665799775285,
"formula_full": "Li2 Au2 I8",
"formula_reduced": "LiAuI4",
"formula_anonymous": "ABC4",
"energy": -30.90982619,
"energy_per_atom": -2.5758188491666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -27.87782619,
"band_gap": 0.7517999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:43.578000Z",
"spacegroup": 14
}
]
}