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{
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"results": [
{
"id": "mp-560623",
"created_at": "2022-09-04T14:42:50.801215Z",
"structure_string": "Mg6 P4 O16\n1.0\n4.790921 0.000000 0.000000\n0.000000 5.982196 0.000000\n0.000000 0.059120 10.329650\nMg P O\n6 4 16\ndirect\n0.508576 0.761538 0.777834 Mg\n0.008576 0.238462 0.722166 Mg\n0.991424 0.761538 0.277834 Mg\n0.000000 0.500000 0.000000 Mg\n0.491424 0.238462 0.222166 Mg\n0.500000 0.500000 0.500000 Mg\n0.927238 0.256854 0.402341 P\n0.427238 0.743146 0.097659 P\n0.072762 0.743146 0.597659 P\n0.572762 0.256854 0.902341 P\n0.747338 0.722965 0.104657 O\n0.685866 0.255968 0.042964 O\n0.252662 0.277035 0.895343 O\n0.228415 0.533229 0.661424 O\n0.815052 0.060208 0.321347 O\n0.684948 0.060208 0.821347 O\n0.315052 0.939792 0.178653 O\n0.314134 0.744032 0.957036 O\n0.185866 0.744032 0.457036 O\n0.184948 0.939792 0.678653 O\n0.271585 0.533229 0.161424 O\n0.247338 0.277035 0.395343 O\n0.728415 0.466771 0.838576 O\n0.771585 0.466771 0.338576 O\n0.752662 0.722965 0.604657 O\n0.814134 0.255968 0.542964 O\n",
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"formula_full": "Mg6 P4 O16",
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"energy": -189.75056647,
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"spacegroup": 14
},
{
"id": "mp-1221231",
"created_at": "2022-09-04T14:42:50.805194Z",
"structure_string": "Na3 Pr1 Ti2 Nb2 O12\n1.0\n5.531770 0.000000 0.000000\n0.003398 5.588746 0.000000\n0.003920 0.011758 7.871642\nNa Pr Ti Nb O\n3 1 2 2 12\ndirect\n0.495681 0.513305 0.749411 Na\n0.003480 0.013310 0.749823 Na\n0.505035 0.478439 0.250251 Na\n0.996333 0.960568 0.250012 Pr\n0.499090 0.985270 0.005201 Ti\n0.005366 0.484319 0.495592 Ti\n0.499106 0.992645 0.512966 Nb\n0.004934 0.485249 0.986071 Nb\n0.561884 0.987683 0.753379 O\n0.929725 0.495149 0.746862 O\n0.430055 0.016790 0.246593 O\n0.063314 0.516325 0.253406 O\n0.213183 0.795573 0.977609 O\n0.277858 0.288769 0.529975 O\n0.787870 0.222138 0.460487 O\n0.723619 0.736065 0.043900 O\n0.783054 0.218947 0.039993 O\n0.727450 0.733148 0.456448 O\n0.210413 0.791145 0.523362 O\n0.282550 0.285161 0.968658 O\n",
"nsites": 20,
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"elements": [
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"Ti",
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"O"
],
"chemical_system": "Na-Nb-O-Pr-Ti",
"density": 4.663271999095106,
"density_atomic": 0.0821837917502511,
"volume": 243.3569877230554,
"volume_molar": 7.3276501749891585,
"formula_full": "Na3 Pr1 Ti2 Nb2 O12",
"formula_reduced": "Na3PrTi2Nb2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -166.48530659,
"energy_per_atom": -8.3242653295,
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"total_magnetization": 3.3e-06,
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"updated_at": "2021-11-28T01:35:54.388000Z",
"spacegroup": 1
},
{
"id": "mp-558458",
"created_at": "2022-09-04T14:42:50.805334Z",
"structure_string": "Mg12 Si4 O16 F8\n1.0\n4.760198 0.000000 0.000000\n0.000000 8.841902 0.000000\n0.000000 0.000000 10.391137\nMg Si O F\n12 4 16 8\ndirect\n0.989972 0.430367 0.366760 Mg\n0.993999 0.250000 0.092941 Mg\n0.510028 0.069633 0.866760 Mg\n0.989972 0.069633 0.366760 Mg\n0.006001 0.750000 0.907059 Mg\n0.506001 0.250000 0.592941 Mg\n0.010028 0.930367 0.633240 Mg\n0.510028 0.430367 0.866760 Mg\n0.493999 0.750000 0.407059 Mg\n0.010028 0.569633 0.633240 Mg\n0.489972 0.569633 0.133240 Mg\n0.489972 0.930367 0.133240 Mg\n0.080306 0.250000 0.780461 Si\n0.419694 0.250000 0.280461 Si\n0.919694 0.750000 0.219539 Si\n0.580306 0.750000 0.719539 Si\n0.731628 0.896508 0.791110 O\n0.268372 0.103492 0.208890 O\n0.237705 0.750000 0.721083 O\n0.777726 0.750000 0.074233 O\n0.277726 0.250000 0.425767 O\n0.722274 0.750000 0.574233 O\n0.768372 0.896508 0.291110 O\n0.762295 0.250000 0.278917 O\n0.268372 0.396508 0.208890 O\n0.731628 0.603492 0.791110 O\n0.262295 0.750000 0.221083 O\n0.231628 0.103492 0.708890 O\n0.222274 0.250000 0.925767 O\n0.768372 0.603492 0.291110 O\n0.737705 0.250000 0.778917 O\n0.231628 0.396508 0.708890 O\n0.272364 0.915916 0.967388 F\n0.227636 0.584084 0.467388 F\n0.727636 0.084084 0.032612 F\n0.727636 0.415916 0.032612 F\n0.772364 0.415916 0.532612 F\n0.227636 0.915916 0.467388 F\n0.772364 0.084084 0.532612 F\n0.272364 0.584084 0.967388 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-Mg-O-Si",
"density": 3.0829071436603264,
"density_atomic": 0.09145894892044414,
"volume": 437.35468723562667,
"volume_molar": 6.584528721446798,
"formula_full": "Mg12 Si4 O16 F8",
"formula_reduced": "Mg3Si(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy": -272.09657696,
"energy_per_atom": -6.802414424,
"energy_above_hull": null,
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"energy_uncorrected": -257.40857696,
"band_gap": 5.0611,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.746000Z",
"spacegroup": 62
},
{
"id": "mp-849421",
"created_at": "2022-09-04T14:42:50.819693Z",
"structure_string": "Li4 V8 P12 O48\n1.0\n8.570744 0.000000 0.000000\n0.000000 8.536845 0.000000\n0.000000 8.505916 12.129961\nLi V P O\n4 8 12 48\ndirect\n0.088653 0.227965 0.703091 Li\n0.588653 0.772035 0.796909 Li\n0.411347 0.227965 0.203091 Li\n0.911347 0.772035 0.296909 Li\n0.032424 0.857081 0.888844 V\n0.532424 0.142919 0.611156 V\n0.968799 0.359002 0.383428 V\n0.468799 0.640998 0.116572 V\n0.531201 0.359002 0.883428 V\n0.031201 0.640998 0.616572 V\n0.467576 0.857081 0.388844 V\n0.967576 0.142919 0.111156 V\n0.247551 0.471390 0.494604 P\n0.390950 0.035693 0.853839 P\n0.109011 0.748239 0.144529 P\n0.890950 0.964307 0.646161 P\n0.609011 0.251761 0.355471 P\n0.747551 0.528610 0.005396 P\n0.252449 0.471390 0.994604 P\n0.390989 0.748239 0.644529 P\n0.109050 0.035693 0.353839 P\n0.890989 0.251761 0.855471 P\n0.609050 0.964307 0.146161 P\n0.752449 0.528610 0.505396 P\n0.866895 0.514125 0.429821 O\n0.896944 0.057041 0.869104 O\n0.675712 0.333621 0.591772 O\n0.577632 0.765668 0.170491 O\n0.362707 0.315059 0.575772 O\n0.430365 0.873163 0.972365 O\n0.213515 0.035763 0.830652 O\n0.998144 0.614819 0.241580 O\n0.277211 0.667910 0.171929 O\n0.160004 0.401648 0.432987 O\n0.054537 0.768194 0.040205 O\n0.492703 0.012659 0.775165 O\n0.992703 0.987341 0.724835 O\n0.554537 0.231806 0.459795 O\n0.660004 0.598352 0.067013 O\n0.777211 0.332090 0.328071 O\n0.713515 0.964237 0.669348 O\n0.930365 0.126837 0.527635 O\n0.498144 0.385181 0.258420 O\n0.862707 0.684941 0.924228 O\n0.175712 0.666379 0.908228 O\n0.396944 0.942959 0.630896 O\n0.077632 0.234332 0.329509 O\n0.366895 0.485875 0.070179 O\n0.633105 0.514125 0.929821 O\n0.922368 0.765668 0.670491 O\n0.603056 0.057041 0.369104 O\n0.824288 0.333621 0.091772 O\n0.137293 0.315059 0.075772 O\n0.501856 0.614819 0.741580 O\n0.069635 0.873163 0.472365 O\n0.286485 0.035763 0.330652 O\n0.222789 0.667910 0.671929 O\n0.339996 0.401648 0.932987 O\n0.445463 0.768194 0.540205 O\n0.007297 0.012659 0.275165 O\n0.507297 0.987341 0.224835 O\n0.945463 0.231806 0.959795 O\n0.839996 0.598352 0.567013 O\n0.722789 0.332090 0.828071 O\n0.001856 0.385181 0.758420 O\n0.786485 0.964237 0.169348 O\n0.569635 0.126837 0.027635 O\n0.637293 0.684941 0.424228 O\n0.422368 0.234332 0.829509 O\n0.324288 0.666379 0.408228 O\n0.103056 0.942959 0.130896 O\n0.133105 0.485875 0.570179 O\n",
"nsites": 72,
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"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.9467357400415346,
"density_atomic": 0.08112546000270275,
"volume": 887.5142279328988,
"volume_molar": 7.423243898770335,
"formula_full": "Li4 V8 P12 O48",
"formula_reduced": "LiV2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -573.03618987,
"energy_per_atom": -7.958835970416668,
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"updated_at": "2021-11-28T01:35:53.994000Z",
"spacegroup": 14
},
{
"id": "mp-1237970",
"created_at": "2022-09-04T14:42:50.821957Z",
"structure_string": "Mg2 In2 Se6\n1.0\n5.671498 3.310210 0.000000\n-5.671498 3.310210 0.000000\n0.000000 2.363748 7.671112\nMg In Se\n2 2 6\ndirect\n0.667844 0.332156 0.000000 Mg\n0.332156 0.667844 0.000000 Mg\n0.918652 0.918652 0.239011 In\n0.081348 0.081348 0.760989 In\n0.530378 0.918789 0.236735 Se\n0.469622 0.081211 0.763265 Se\n0.081211 0.469622 0.763265 Se\n0.918789 0.530378 0.236735 Se\n0.694832 0.694832 0.757766 Se\n0.305168 0.305168 0.242234 Se\n",
"nsites": 10,
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"elements": [
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"In",
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],
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"density": 4.335395817620319,
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"volume": 288.03260275391074,
"volume_molar": 17.345728772532144,
"formula_full": "Mg2 In2 Se6",
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"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "mp-1215780",
"created_at": "2022-09-04T14:42:50.821521Z",
"structure_string": "Zr1 Ga6 Co6\n1.0\n0.000000 0.000000 5.090720\n-3.985380 4.292481 2.545360\n-3.985380 -4.292481 -2.545360\nZr Ga Co\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.790015 0.790015 Ga\n0.500000 0.209985 0.209985 Ga\n0.643814 0.356186 0.643814 Co\n0.356186 0.643814 0.356186 Co\n0.000000 0.346902 0.346902 Co\n0.000000 0.653098 0.653098 Co\n0.719257 0.780743 0.219257 Co\n0.280743 0.219257 0.780743 Co\n",
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"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Zr",
"density": 8.229125159135135,
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"volume": 174.17560382661645,
"volume_molar": 8.0685384861683,
"formula_full": "Zr1 Ga6 Co6",
"formula_reduced": "Zr(GaCo)6",
"formula_anonymous": "AB6C6",
"energy": -70.66702066,
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"spacegroup": 71
},
{
"id": "mp-553968",
"created_at": "2022-09-04T14:42:50.828797Z",
"structure_string": "Mo8 P8 Cl40 O24\n1.0\n15.493387 0.000000 0.000000\n0.000000 8.900087 0.000000\n0.000000 7.312816 15.016979\nMo P Cl O\n8 8 40 24\ndirect\n0.445414 0.983799 0.755469 Mo\n0.303824 0.958835 0.260755 Mo\n0.945414 0.016201 0.744531 Mo\n0.803824 0.041165 0.239245 Mo\n0.196176 0.958835 0.760755 Mo\n0.696176 0.041165 0.739245 Mo\n0.054586 0.983799 0.255469 Mo\n0.554586 0.016201 0.244531 Mo\n0.172148 0.363128 0.554592 P\n0.434596 0.456548 0.668130 P\n0.065404 0.456548 0.168130 P\n0.327852 0.363128 0.054592 P\n0.565404 0.543452 0.331870 P\n0.672148 0.636872 0.945408 P\n0.934596 0.543452 0.831870 P\n0.827852 0.636872 0.445408 P\n0.678259 0.084048 0.867561 Cl\n0.174092 0.080192 0.858176 Cl\n0.960591 0.501012 0.223648 Cl\n0.069434 0.003913 0.111861 Cl\n0.070595 0.332103 0.490484 Cl\n0.821741 0.084048 0.367561 Cl\n0.178259 0.915952 0.632439 Cl\n0.460591 0.498988 0.276352 Cl\n0.226049 0.345171 0.986836 Cl\n0.432354 0.638443 0.544328 Cl\n0.335282 0.503321 0.729629 Cl\n0.429405 0.332103 0.990484 Cl\n0.067646 0.638443 0.044328 Cl\n0.273951 0.345171 0.486836 Cl\n0.430566 0.003913 0.611861 Cl\n0.578091 0.946319 0.126100 Cl\n0.930566 0.996087 0.888139 Cl\n0.831887 0.398189 0.466693 Cl\n0.835282 0.496679 0.770371 Cl\n0.331887 0.601811 0.033307 Cl\n0.825908 0.919808 0.141824 Cl\n0.078091 0.053681 0.373900 Cl\n0.325908 0.080192 0.358176 Cl\n0.773951 0.654829 0.013164 Cl\n0.664718 0.496679 0.270371 Cl\n0.929405 0.667897 0.509516 Cl\n0.321741 0.915952 0.132439 Cl\n0.039409 0.498988 0.776352 Cl\n0.570595 0.667897 0.009516 Cl\n0.668113 0.398189 0.966693 Cl\n0.921909 0.946319 0.626100 Cl\n0.168113 0.601811 0.533307 Cl\n0.567646 0.361557 0.455672 Cl\n0.932354 0.361557 0.955672 Cl\n0.674092 0.919808 0.641824 Cl\n0.726049 0.654829 0.513164 Cl\n0.539409 0.501012 0.723648 Cl\n0.569434 0.996087 0.388139 Cl\n0.164718 0.503321 0.229629 Cl\n0.421909 0.053681 0.873900 Cl\n0.199527 0.754215 0.836553 O\n0.308948 0.010572 0.743783 O\n0.674334 0.751062 0.848883 O\n0.567373 0.711408 0.329864 O\n0.691052 0.989428 0.256217 O\n0.556627 0.228094 0.185554 O\n0.699527 0.245785 0.663447 O\n0.325666 0.248938 0.151117 O\n0.056627 0.771906 0.314446 O\n0.808948 0.989428 0.756217 O\n0.067373 0.288592 0.170136 O\n0.800473 0.245785 0.163447 O\n0.432627 0.288592 0.670136 O\n0.059410 0.974393 0.753321 O\n0.191052 0.010572 0.243783 O\n0.174334 0.248938 0.651117 O\n0.932627 0.711408 0.829864 O\n0.943373 0.228094 0.685554 O\n0.443373 0.771906 0.814446 O\n0.825666 0.751062 0.348883 O\n0.940590 0.025607 0.246679 O\n0.440590 0.974393 0.253321 O\n0.300473 0.754215 0.336553 O\n0.559410 0.025607 0.746679 O\n",
"nsites": 80,
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"elements": [
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"O"
],
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"volume": 2070.7286599955173,
"volume_molar": 15.587774332823983,
"formula_full": "Mo8 P8 Cl40 O24",
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"formula_anonymous": "ABC3D5",
"energy": -449.47160387,
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"spacegroup": 14
},
{
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