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{
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"results": [
{
"id": "mp-766408",
"created_at": "2022-09-04T14:42:46.006076Z",
"structure_string": "Li4 V2 Si8 O20\n1.0\n6.982779 0.000000 0.000000\n-3.421447 6.758772 0.000000\n-2.106200 -2.846512 9.064631\nLi V Si O\n4 2 8 20\ndirect\n0.387849 0.254544 0.056199 Li\n0.218015 0.681683 0.571985 Li\n0.781985 0.318317 0.428015 Li\n0.612151 0.745456 0.943801 Li\n0.240911 0.300231 0.425734 V\n0.759089 0.699769 0.574266 V\n0.247471 0.949568 0.187211 Si\n0.388959 0.637994 0.257116 Si\n0.810956 0.614904 0.239357 Si\n0.895341 0.276246 0.141966 Si\n0.104659 0.723754 0.858034 Si\n0.189044 0.385096 0.760643 Si\n0.611041 0.362006 0.742884 Si\n0.752529 0.050432 0.812789 Si\n0.222624 0.922185 0.009101 O\n0.143780 0.450254 0.137655 O\n0.409577 0.862933 0.260528 O\n0.574399 0.622588 0.181815 O\n0.993100 0.807037 0.196416 O\n0.736167 0.388131 0.123889 O\n0.427993 0.615655 0.421600 O\n0.353585 0.192326 0.257596 O\n0.088431 0.788503 0.710322 O\n0.106578 0.380547 0.592351 O\n0.893422 0.619453 0.407649 O\n0.911569 0.211497 0.289678 O\n0.646415 0.807674 0.742404 O\n0.572007 0.384345 0.578400 O\n0.263833 0.611869 0.876111 O\n0.006900 0.192963 0.803584 O\n0.425601 0.377412 0.818185 O\n0.590423 0.137067 0.739472 O\n0.856220 0.549746 0.862345 O\n0.777376 0.077815 0.990899 O\n",
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"elements": [
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"O"
],
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"formula_full": "Li4 V2 Si8 O20",
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"updated_at": "2021-11-28T01:36:08.780000Z",
"spacegroup": 2
},
{
"id": "mp-570920",
"created_at": "2022-09-04T14:42:47.416256Z",
"structure_string": "Ga10 Fe12\n1.0\n3.958899 5.019779 0.000000\n-3.958899 5.019779 0.000000\n0.000000 2.425019 7.296348\nGa Fe\n10 12\ndirect\n0.321522 0.321522 0.655030 Ga\n0.841618 0.234578 0.794913 Ga\n0.131123 0.131123 0.401402 Ga\n0.158382 0.765422 0.205087 Ga\n0.234578 0.841618 0.794913 Ga\n0.622718 0.622718 0.020121 Ga\n0.678478 0.678478 0.344970 Ga\n0.765422 0.158382 0.205087 Ga\n0.868877 0.868877 0.598598 Ga\n0.377282 0.377282 0.979879 Ga\n0.869052 0.869052 0.013193 Fe\n0.603448 0.603448 0.690555 Fe\n0.500000 0.000000 0.500000 Fe\n0.720328 0.279672 0.500000 Fe\n0.993025 0.456886 0.170142 Fe\n0.006975 0.543114 0.829858 Fe\n0.396552 0.396552 0.309445 Fe\n0.456886 0.993025 0.170142 Fe\n0.130948 0.130948 0.986807 Fe\n0.279672 0.720328 0.500000 Fe\n0.543114 0.006975 0.829858 Fe\n0.000000 0.500000 0.500000 Fe\n",
"nsites": 22,
"nelements": 2,
"elements": [
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],
"chemical_system": "Fe-Ga",
"density": 7.829618294127698,
"density_atomic": 0.07586267042375179,
"volume": 289.9977008074321,
"volume_molar": 7.938213519721463,
"formula_full": "Ga10 Fe12",
"formula_reduced": "Ga5Fe6",
"formula_anonymous": "A5B6",
"energy": -135.13801768,
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"energy_uncorrected": -135.13801768,
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"updated_at": "2021-11-28T01:35:49.944000Z",
"spacegroup": 12
},
{
"id": "mp-1178319",
"created_at": "2022-09-04T14:42:46.025261Z",
"structure_string": "La24 Ni16 O55\n1.0\n11.034244 -5.518921 0.000000\n-5.516964 -2.759169 10.107203\n-5.516964 -2.759169 -10.107203\nLa Ni O\n24 16 55\ndirect\n0.134271 0.867058 0.867058 La\n-0.000000 0.500000 0.500000 La\n-0.000000 0.678250 0.321750 La\n-0.000000 0.321750 0.678250 La\n0.124940 0.694389 0.053016 La\n0.370140 0.630300 0.630300 La\n0.124940 0.053016 0.694389 La\n0.374425 0.802906 0.445387 La\n0.374425 0.445387 0.802906 La\n0.500000 0.178632 0.821368 La\n0.249770 0.428458 0.070935 La\n0.750230 0.929065 0.571542 La\n0.270696 0.270472 0.270472 La\n0.249770 0.070935 0.428458 La\n0.500000 0.821368 0.178632 La\n0.729304 0.729528 0.729528 La\n0.750230 0.571542 0.929065 La\n0.875060 0.946984 0.305611 La\n0.629860 0.369700 0.369700 La\n0.625575 0.197094 0.554613 La\n0.875060 0.305611 0.946984 La\n0.625575 0.554613 0.197094 La\n0.500000 -0.000000 -0.000000 La\n0.865729 0.132942 0.132942 La\n0.250298 0.649476 0.850212 Ni\n0.250298 0.850212 0.649476 Ni\n-0.000000 0.102606 0.897394 Ni\n0.000000 0.897394 0.102606 Ni\n0.124138 0.470757 0.274594 Ni\n0.627297 0.973985 0.777667 Ni\n0.627297 0.777667 0.973985 Ni\n0.124138 0.274594 0.470757 Ni\n0.500000 0.399923 0.600077 Ni\n0.500000 0.600077 0.399923 Ni\n0.372703 0.026015 0.222333 Ni\n0.372703 0.222333 0.026015 Ni\n0.875862 0.529243 0.725406 Ni\n0.875862 0.725406 0.529243 Ni\n0.749702 0.149788 0.350524 Ni\n0.749702 0.350524 0.149788 Ni\n0.062960 0.589899 0.786106 O\n0.062960 0.786106 0.589899 O\n-0.000000 0.794975 0.205025 O\n-0.000000 0.205025 0.794975 O\n0.249471 0.750202 0.750202 O\n0.249313 0.545264 0.957894 O\n0.249313 0.957894 0.545264 O\n0.182977 0.150557 0.971039 O\n0.437394 0.711973 0.912062 O\n0.437394 0.912062 0.711973 O\n0.187523 0.462272 0.662798 O\n0.182977 0.971039 0.150557 O\n0.187523 0.662798 0.462272 O\n0.366716 0.327318 0.917354 O\n0.122186 0.162514 0.572021 O\n0.128025 0.387137 0.387137 O\n0.366716 0.917354 0.327318 O\n0.613540 0.872572 0.872572 O\n0.122186 0.572021 0.162514 O\n0.060548 0.272880 0.092939 O\n0.311835 0.839168 0.035054 O\n0.311835 0.035054 0.839168 O\n0.312306 0.338680 0.534982 O\n0.563286 0.589740 0.785685 O\n0.060548 0.092939 0.272880 O\n0.312306 0.534982 0.338680 O\n0.563286 0.785685 0.589740 O\n0.500000 0.294126 0.705874 O\n0.500000 0.705874 0.294126 O\n0.500000 0.500000 0.500000 O\n0.688165 0.964946 0.160832 O\n0.687694 0.465018 0.661320 O\n0.436714 0.410260 0.214315 O\n0.688165 0.160832 0.964946 O\n0.939452 0.907061 0.727120 O\n0.687694 0.661320 0.465018 O\n0.436714 0.214315 0.410260 O\n0.939452 0.727120 0.907061 O\n0.386460 0.127428 0.127428 O\n0.633284 0.672682 0.082646 O\n0.871975 0.612863 0.612863 O\n0.877814 0.427979 0.837486 O\n0.877814 0.837486 0.427979 O\n0.633284 0.082646 0.672682 O\n0.562606 0.087938 0.288027 O\n0.817023 0.028961 0.849443 O\n0.812477 0.537728 0.337202 O\n0.812477 0.337202 0.537728 O\n0.562606 0.288027 0.087938 O\n0.817023 0.849443 0.028961 O\n0.750687 0.042106 0.454736 O\n0.750529 0.249798 0.249798 O\n0.750687 0.454736 0.042106 O\n0.937040 0.410101 0.213894 O\n0.937040 0.213894 0.410101 O\n",
"nsites": 95,
"nelements": 3,
"elements": [
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O",
"density": 6.951254355105746,
"density_atomic": 0.0771782663483803,
"volume": 1230.9164806990213,
"volume_molar": 7.8028971690245585,
"formula_full": "La24 Ni16 O55",
"formula_reduced": "La24Ni16O55",
"formula_anonymous": "A16B24C55",
"energy": -747.65020113,
"energy_per_atom": -7.870002117157895,
"energy_above_hull": null,
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"energy_uncorrected": -669.20920113,
"band_gap": 0.0599999999999996,
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"updated_at": "2021-11-28T01:35:50.327000Z",
"spacegroup": 12
},
{
"id": "mp-1094395",
"created_at": "2022-09-04T14:42:46.027280Z",
"structure_string": "Mg3 Ti1\n1.0\n-1.534823 2.711220 5.091084\n1.534823 -2.711220 5.091084\n1.534823 2.711220 -5.091084\nMg Ti\n3 1\ndirect\n0.167421 0.500000 0.667421 Mg\n0.249990 0.250371 0.999620 Mg\n0.749249 0.749629 0.999620 Mg\n0.666673 0.000000 0.666673 Ti\n",
"nsites": 4,
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"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 2.36678060623303,
"density_atomic": 0.047202682398698494,
"volume": 84.74094684310337,
"volume_molar": 12.758047750621154,
"formula_full": "Mg3 Ti1",
"formula_reduced": "Mg3Ti",
"formula_anonymous": "AB3",
"energy": -12.0406158,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:49.669000Z",
"spacegroup": 44
},
{
"id": "mp-1239199",
"created_at": "2022-09-04T14:42:44.409495Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n7.244211 0.000000 0.000000\n0.000000 7.413271 0.000000\n0.000000 0.000000 10.153195\nTa Cr Ag S\n2 6 4 16\ndirect\n0.000000 0.469033 0.500000 Ta\n0.500000 0.530967 0.500000 Ta\n0.255956 0.753540 0.248678 Cr\n0.744044 0.753540 0.751322 Cr\n0.244044 0.246460 0.248678 Cr\n0.755956 0.246460 0.751322 Cr\n0.000000 0.996322 0.000000 Cr\n0.500000 0.003678 0.000000 Cr\n0.750000 0.000000 0.363890 Ag\n0.750000 0.500000 0.109291 Ag\n0.250000 0.000000 0.636110 Ag\n0.250000 0.500000 0.890709 Ag\n0.746397 0.783966 0.984299 S\n0.239807 0.729736 0.492960 S\n0.739807 0.270264 0.507040 S\n0.246397 0.216034 0.015701 S\n0.036430 0.995525 0.236536 S\n0.972840 0.504429 0.739909 S\n0.536430 0.004475 0.763464 S\n0.472840 0.495571 0.260091 S\n0.260193 0.270264 0.492960 S\n0.753603 0.216034 0.984299 S\n0.253603 0.783966 0.015701 S\n0.760193 0.729736 0.507040 S\n0.527160 0.495571 0.739909 S\n0.463570 0.004475 0.236536 S\n0.027160 0.504429 0.260091 S\n0.963570 0.995525 0.763464 S\n",
"nsites": 28,
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"elements": [
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"Ag",
"S"
],
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"density": 4.928642183701023,
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"volume": 545.2600701817779,
"volume_molar": 11.727260333721945,
"formula_full": "Ta2 Cr6 Ag4 S16",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -184.80000997,
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"spacegroup": 17
},
{
"id": "mp-1176384",
"created_at": "2022-09-04T14:42:44.064934Z",
"structure_string": "Na6 Fe10 Si20 O60\n1.0\n6.605635 0.000000 0.000000\n0.579820 7.454920 0.000000\n1.484000 1.597756 22.461409\nNa Fe Si O\n6 10 20 60\ndirect\n0.814123 0.923461 0.890864 Na\n0.014182 0.323102 0.690952 Na\n0.214699 0.723033 0.490963 Na\n0.413567 0.123377 0.291578 Na\n0.185735 0.075660 0.108589 Na\n0.615042 0.522749 0.090801 Na\n0.134286 0.165368 0.968299 Fe\n0.072397 0.242876 0.830070 Fe\n0.333786 0.562833 0.770845 Fe\n0.272824 0.642270 0.630694 Fe\n0.534146 0.962729 0.570915 Fe\n0.473178 0.042555 0.430834 Fe\n0.734554 0.362779 0.371029 Fe\n0.672805 0.440338 0.231359 Fe\n0.929987 0.758049 0.172854 Fe\n0.870669 0.841694 0.029946 Fe\n0.066135 0.922754 0.728138 Si\n0.333180 0.874178 0.872261 Si\n0.626778 0.220638 0.992110 Si\n0.865415 0.523964 0.927893 Si\n0.825901 0.620836 0.792363 Si\n0.026583 0.020503 0.592476 Si\n0.572647 0.181455 0.806468 Si\n0.266034 0.322770 0.528362 Si\n0.533518 0.274228 0.672348 Si\n0.226919 0.420938 0.392628 Si\n0.772757 0.581467 0.606567 Si\n0.466883 0.723224 0.328578 Si\n0.733523 0.674713 0.472479 Si\n0.428243 0.817285 0.192913 Si\n0.973258 0.981633 0.406530 Si\n0.171656 0.382359 0.207846 Si\n0.131077 0.476634 0.072082 Si\n0.373331 0.780786 0.006517 Si\n0.669640 0.123504 0.128059 Si\n0.932250 0.073637 0.272613 Si\n0.044857 0.368492 0.909972 O\n0.425208 0.782681 0.934405 O\n0.261825 0.718263 0.834185 O\n0.025619 0.478620 0.778822 O\n0.517830 0.979313 0.835277 O\n0.245327 0.765976 0.710498 O\n0.146814 0.026762 0.888887 O\n0.425243 0.172868 0.961204 O\n0.685391 0.425223 0.969019 O\n0.226044 0.877961 0.579043 O\n0.369222 0.320010 0.817922 O\n0.130061 0.090150 0.763176 O\n0.931134 0.690519 0.963062 O\n0.781968 0.623006 0.865081 O\n0.346984 0.426519 0.689083 O\n0.624579 0.571751 0.761880 O\n0.028758 0.984140 0.334396 O\n0.826999 0.079013 0.979142 O\n0.083492 0.224684 0.568226 O\n0.883222 0.824815 0.768055 O\n0.569442 0.719830 0.618114 O\n0.329908 0.490283 0.563445 O\n0.778176 0.216248 0.838590 O\n0.184623 0.422658 0.465429 O\n0.626631 0.182640 0.734334 O\n0.547253 0.827096 0.489384 O\n0.824819 0.971775 0.562133 O\n0.025377 0.371712 0.362299 O\n0.462305 0.118037 0.634378 O\n0.283527 0.625014 0.368256 O\n0.718056 0.379410 0.635296 O\n0.529540 0.890892 0.363786 O\n0.178615 0.015493 0.438982 O\n0.978438 0.616097 0.638564 O\n0.445446 0.166372 0.510722 O\n0.386958 0.822829 0.265357 O\n0.826440 0.582487 0.534377 O\n0.222548 0.782574 0.161592 O\n0.661655 0.518620 0.434509 O\n0.426398 0.278030 0.379367 O\n0.116336 0.176363 0.233509 O\n0.918092 0.779357 0.435245 O\n0.172760 0.922120 0.019821 O\n0.984551 0.022283 0.665226 O\n0.378219 0.415360 0.238938 O\n0.645914 0.566541 0.311132 O\n0.220223 0.380036 0.134880 O\n0.857672 0.918215 0.234993 O\n0.069916 0.309676 0.036737 O\n0.626509 0.675991 0.179101 O\n0.769657 0.119745 0.418252 O\n0.317343 0.578979 0.035279 O\n0.577004 0.817075 0.039256 O\n0.853808 0.971219 0.110896 O\n0.747970 0.227148 0.289772 O\n0.483026 0.021992 0.165742 O\n0.969935 0.519730 0.219654 O\n0.731639 0.290379 0.163102 O\n0.578673 0.218411 0.065286 O\n0.945932 0.627846 0.089012 O\n",
"nsites": 96,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Na-O-Si",
"density": 3.329878163997012,
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"volume": 1106.1004169235202,
"volume_molar": 6.9386379223001295,
"formula_full": "Na6 Fe10 Si20 O60",
"formula_reduced": "Na3Fe5(SiO3)10",
"formula_anonymous": "A3B5C10D30",
"energy": -752.30803329,
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"spacegroup": 1
},
{
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