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{
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{
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{
"id": "mp-1226976",
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"formula_full": "Cd2 Ga1 Cu1 S4",
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},
{
"id": "mp-1565867",
"created_at": "2022-09-04T14:41:54.961897Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.768511 1.598950 4.431106\n-5.699352 -3.270036 4.557057\n2.779467 -4.794532 -0.007629\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.999849 0.749193 0.494489 Sr\n0.498217 0.251091 0.003848 La\n0.501483 0.749676 0.998594 La\n0.000441 0.250604 0.502040 La\n0.999702 0.999644 0.001361 Mn\n0.000003 0.501832 0.999059 Mn\n0.499651 0.500698 0.499506 Cr\n0.500146 0.998821 0.500585 Cr\n0.996345 0.767561 0.943305 O\n0.500547 0.248756 0.442869 O\n0.004449 0.233935 0.068220 O\n0.499310 0.750623 0.563159 O\n0.279177 0.467250 0.784719 O\n0.723371 0.035092 0.786721 O\n0.780464 0.972802 0.270852 O\n0.218517 0.521001 0.273145 O\n0.782043 0.463161 0.724393 O\n0.218310 0.040525 0.728186 O\n0.283736 0.972793 0.207167 O\n0.714238 0.524943 0.207780 O\n",
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{
"id": "mp-1212132",
"created_at": "2022-09-04T14:41:54.963588Z",
"structure_string": "K6 Na2 Mo2 C8 N8 O4\n1.0\n0.000000 -7.770443 0.000000\n-12.484652 0.000000 0.000000\n0.000000 0.000000 -7.965511\nK Na Mo C N O\n6 2 2 8 8 4\ndirect\n0.751256 0.750000 0.750000 K\n0.248744 0.250000 0.250000 K\n0.248744 0.750000 0.250000 K\n0.751256 0.250000 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.676548 0.000000 C\n0.000000 0.323452 0.000000 C\n0.000000 0.823452 0.500000 C\n0.000000 0.176548 0.500000 C\n0.779718 0.000000 0.672228 C\n0.220282 0.000000 0.327772 C\n0.220282 0.500000 0.172228 C\n0.779718 0.500000 0.827772 C\n0.677904 0.000000 0.783031 N\n0.322096 0.000000 0.216969 N\n0.322096 0.500000 0.283031 N\n0.677904 0.500000 0.716969 N\n0.000000 0.771362 0.000000 N\n0.000000 0.228638 0.000000 N\n0.000000 0.728638 0.500000 N\n0.000000 0.271362 0.500000 N\n0.858986 0.000000 0.310436 O\n0.141014 0.000000 0.689564 O\n0.141014 0.500000 0.810436 O\n0.858986 0.500000 0.189564 O\n",
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"density": 1.6000302096306163,
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"volume": 772.7443920031734,
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"formula_full": "K6 Na2 Mo2 C8 N8 O4",
"formula_reduced": "K3NaMoC4(N2O)2",
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"energy": -208.42476074,
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},
{
"id": "mp-1097311",
"created_at": "2022-09-04T14:41:56.437080Z",
"structure_string": "Si2 Tc1 Ru1\n1.0\n-4.581302 5.467458 8.294527\n4.581302 -5.467458 8.294527\n4.581302 5.467458 -8.294527\nSi Tc Ru\n2 1 1\ndirect\n0.000000 0.252504 0.252504 Si\n0.000000 0.747496 0.747496 Si\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Ru\n",
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"density": 0.5100039519469907,
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"volume": 831.0477796887815,
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"formula_full": "Si2 Tc1 Ru1",
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{
"id": "mp-1208059",
"created_at": "2022-09-04T14:41:54.942670Z",
"structure_string": "Tm4 Ga18 Rh6\n1.0\n3.782496 -6.541970 0.000000\n3.782496 6.541970 0.000000\n0.000000 0.000000 9.510827\nTm Ga Rh\n4 18 6\ndirect\n0.996797 0.667627 0.250000 Tm\n0.003203 0.332373 0.750000 Tm\n0.667627 0.996797 0.250000 Tm\n0.332373 0.003203 0.750000 Tm\n0.124266 0.124266 0.250000 Ga\n0.875734 0.875734 0.750000 Ga\n0.999672 0.333989 0.078783 Ga\n0.000328 0.666011 0.921217 Ga\n0.000328 0.666011 0.578783 Ga\n0.333989 0.999672 0.421217 Ga\n0.999672 0.333989 0.421217 Ga\n0.666011 0.000328 0.578783 Ga\n0.666011 0.000328 0.921217 Ga\n0.333989 0.999672 0.078783 Ga\n0.333035 0.333035 0.563574 Ga\n0.666965 0.666965 0.436426 Ga\n0.666965 0.666965 0.063574 Ga\n0.333035 0.333035 0.936426 Ga\n0.337813 0.547804 0.250000 Ga\n0.662187 0.452196 0.750000 Ga\n0.547804 0.337813 0.250000 Ga\n0.452196 0.662187 0.750000 Ga\n0.671711 0.328289 0.000000 Rh\n0.328289 0.671711 0.000000 Rh\n0.328289 0.671711 0.500000 Rh\n0.671711 0.328289 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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{
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"structure_string": "Ca4 Ni4 O8\n1.0\n3.117927 0.000000 0.000000\n0.239562 8.100540 0.000000\n0.111913 1.071272 8.285251\nCa Ni O\n4 4 8\ndirect\n0.759686 0.211794 0.949751 Ca\n0.240314 0.788206 0.050249 Ca\n0.229036 0.071050 0.321568 Ca\n0.770964 0.928950 0.678432 Ca\n0.336110 0.567430 0.779928 Ni\n0.218336 0.261863 0.613952 Ni\n0.781664 0.738137 0.386048 Ni\n0.663890 0.432570 0.220072 Ni\n0.105697 0.580058 0.266022 O\n0.280288 0.818683 0.510338 O\n0.719712 0.181317 0.489662 O\n0.894303 0.419942 0.733978 O\n0.762942 0.700639 0.870354 O\n0.264093 0.073629 0.812109 O\n0.237058 0.299361 0.129646 O\n0.735907 0.926371 0.187891 O\n",
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{
"id": "mp-1176381",
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"structure_string": "Na4 Li2 Fe2 P2 C2 O14\n1.0\n5.160677 0.000000 0.000000\n0.016201 6.654914 0.000000\n0.316614 0.150549 8.853828\nNa Li Fe P C O\n4 2 2 2 2 14\ndirect\n0.759540 0.738718 0.082821 Na\n0.252490 0.000252 0.260451 Na\n0.750180 0.495155 0.739737 Na\n0.749550 0.003241 0.739707 Na\n0.235396 0.522509 0.280646 Li\n0.249284 0.263660 0.911520 Li\n0.786489 0.255216 0.348557 Fe\n0.221354 0.747669 0.649142 Fe\n0.713246 0.746548 0.410598 P\n0.299050 0.253613 0.587077 P\n0.713332 0.252923 0.051507 C\n0.270988 0.739913 0.948021 C\n0.282199 0.727383 0.093840 O\n0.957430 0.248646 0.084948 O\n0.534342 0.265578 0.159208 O\n0.777869 0.940711 0.315369 O\n0.825526 0.568414 0.316108 O\n0.411242 0.725008 0.429458 O\n0.172456 0.269150 0.431203 O\n0.833392 0.752104 0.567420 O\n0.599353 0.251984 0.562986 O\n0.219348 0.431846 0.692721 O\n0.213177 0.061210 0.678556 O\n0.481990 0.747263 0.862834 O\n0.048492 0.745612 0.882629 O\n0.642283 0.245677 0.912935 O\n",
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"formula_full": "Na4 Li2 Fe2 P2 C2 O14",
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{
"id": "mp-1012668",
"created_at": "2022-09-04T14:41:56.365194Z",
"structure_string": "Li4 Mo8 P8 O36\n1.0\n6.667504 0.000000 0.000000\n0.000000 7.885826 0.000000\n0.000000 0.000000 14.532965\nLi Mo P O\n4 8 8 36\ndirect\n0.750000 0.966404 0.750621 Li\n0.750000 0.533596 0.250621 Li\n0.250000 0.466404 0.749379 Li\n0.250000 0.033596 0.249379 Li\n0.750000 0.357756 0.880751 Mo\n0.250000 0.642244 0.119249 Mo\n0.250000 0.857756 0.619249 Mo\n0.750000 0.142244 0.380751 Mo\n0.500000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.250000 0.353482 0.933403 P\n0.750000 0.646518 0.066597 P\n0.750000 0.853482 0.566597 P\n0.250000 0.146518 0.433403 P\n0.750000 0.385955 0.691590 P\n0.750000 0.114045 0.191590 P\n0.250000 0.885955 0.808410 P\n0.250000 0.614045 0.308410 P\n0.056199 0.602632 0.365978 O\n0.556199 0.397368 0.634022 O\n0.943801 0.102632 0.134022 O\n0.443801 0.897368 0.865978 O\n0.943801 0.397368 0.634022 O\n0.443801 0.602632 0.365978 O\n0.056199 0.897368 0.865978 O\n0.556199 0.102632 0.134022 O\n0.250000 0.327570 0.478729 O\n0.750000 0.672430 0.521271 O\n0.750000 0.827570 0.021271 O\n0.250000 0.172430 0.978729 O\n0.750000 0.141748 0.946853 O\n0.250000 0.858252 0.053147 O\n0.250000 0.641748 0.553147 O\n0.750000 0.358252 0.446853 O\n0.750000 0.219977 0.752481 O\n0.250000 0.780023 0.247519 O\n0.250000 0.719977 0.747519 O\n0.750000 0.280023 0.252481 O\n0.432338 0.126883 0.369897 O\n0.932338 0.873117 0.630103 O\n0.567662 0.626883 0.130103 O\n0.067662 0.373117 0.869897 O\n0.567662 0.873117 0.630103 O\n0.067662 0.126883 0.369897 O\n0.432338 0.373117 0.869897 O\n0.932338 0.626883 0.130103 O\n0.750000 0.518348 0.987477 O\n0.250000 0.023791 0.730593 O\n0.250000 0.476209 0.230593 O\n0.750000 0.523791 0.769407 O\n0.750000 0.981652 0.487477 O\n0.250000 0.018348 0.512523 O\n0.250000 0.481652 0.012523 O\n0.750000 0.976209 0.269407 O\n",
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"updated_at": "2021-11-28T01:35:29.490000Z",
"spacegroup": 62
},
{
"id": "mp-1100460",
"created_at": "2022-09-04T14:41:56.370861Z",
"structure_string": "Mg2 Si4\n1.0\n3.666829 0.000000 0.000000\n0.000000 4.266221 0.000000\n0.000000 1.940992 6.402517\nMg Si\n2 4\ndirect\n0.750000 0.405051 0.688347 Mg\n0.250000 0.594949 0.311653 Mg\n0.250000 0.930958 0.639492 Si\n0.250000 0.229510 0.031581 Si\n0.750000 0.770490 0.968419 Si\n0.750000 0.069042 0.360508 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.6684601911008206,
"density_atomic": 0.05990547326713195,
"volume": 100.15779314929462,
"volume_molar": 10.052738809266932,
"formula_full": "Mg2 Si4",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -23.26689055,
"energy_per_atom": -3.8778150916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.55089055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.591000Z",
"spacegroup": 11
},
{
"id": "mp-1180134",
"created_at": "2022-09-04T14:41:56.428189Z",
"structure_string": "Ni3 Cl6 O12\n1.0\n6.582652 0.000000 0.000000\n0.419195 6.645813 0.000000\n1.653537 0.207332 12.156502\nNi Cl O\n3 6 12\ndirect\n0.582561 0.595167 0.505786 Ni\n0.998311 0.001681 0.294159 Ni\n0.974740 0.008481 0.802141 Ni\n0.997999 0.496855 0.960409 Cl\n0.534044 0.001080 0.917752 Cl\n0.913502 0.524197 0.499287 Cl\n0.516051 0.916601 0.500253 Cl\n0.489915 0.463905 0.362623 Cl\n0.464857 0.468467 0.664141 Cl\n0.081835 0.040290 0.023874 O\n0.954271 0.977588 0.969373 O\n0.966836 0.055752 0.451082 O\n0.055518 0.938696 0.513030 O\n0.792347 0.004723 0.237765 O\n0.226970 0.964082 0.231197 O\n0.089664 0.433295 0.222233 O\n0.942293 0.555763 0.237786 O\n0.239359 0.028694 0.761788 O\n0.699211 0.006125 0.806973 O\n0.030074 0.567273 0.733660 O\n0.949641 0.451285 0.804687 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Ni-O",
"density": 1.8134740121968858,
"density_atomic": 0.03948768337772779,
"volume": 531.8113954450064,
"volume_molar": 15.25068133877072,
"formula_full": "Ni3 Cl6 O12",
"formula_reduced": "Ni(ClO2)2",
"formula_anonymous": "AB2C4",
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"energy_per_atom": -3.991068845714286,
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"energy_uncorrected": -74.25744576,
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"total_magnetization": 1.3626449,
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"updated_at": "2021-11-28T01:35:29.756000Z",
"spacegroup": 1
}
]
}