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{
"id": "mp-1080073",
"created_at": "2022-09-04T14:46:19.980647Z",
"structure_string": "Mn4 Te4\n1.0\n4.221466 0.000000 0.000000\n0.000000 5.862998 0.000000\n0.000000 0.000000 7.260025\nMn Te\n4 4\ndirect\n0.250000 0.002357 0.744997 Mn\n0.250000 0.502357 0.755003 Mn\n0.750000 0.997643 0.255003 Mn\n0.750000 0.497643 0.244997 Mn\n0.250000 0.254555 0.416232 Te\n0.250000 0.754555 0.083768 Te\n0.750000 0.745445 0.583768 Te\n0.750000 0.245445 0.916232 Te\n",
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"density": 6.747475645113407,
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"volume": 179.68886191256155,
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"formula_full": "Mn4 Te4",
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{
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"structure_string": "Cd2 Hg4 S2 O12\n1.0\n6.885308 0.000000 0.000000\n3.281711 6.604550 0.000000\n2.973203 0.992055 6.897217\nCd Hg S O\n2 4 2 12\ndirect\n0.669053 0.870236 0.775577 Cd\n0.330947 0.129764 0.224423 Cd\n0.157469 0.359717 0.783047 Hg\n0.340774 0.636500 0.217559 Hg\n0.659226 0.363500 0.782441 Hg\n0.842531 0.640283 0.216953 Hg\n0.207631 0.864423 0.694879 S\n0.792369 0.135577 0.305121 S\n0.030635 0.111263 0.177627 O\n0.969365 0.888737 0.822373 O\n0.548689 0.801633 0.136191 O\n0.341382 0.825070 0.827212 O\n0.451311 0.198367 0.863809 O\n0.795934 0.939212 0.438321 O\n0.850524 0.531263 0.733147 O\n0.204066 0.060788 0.561679 O\n0.149476 0.468737 0.266853 O\n0.690010 0.309315 0.415159 O\n0.309990 0.690685 0.584841 O\n0.658618 0.174930 0.172788 O\n",
"nsites": 20,
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"elements": [
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"volume": 313.64653541813226,
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"formula_full": "Cd2 Hg4 S2 O12",
"formula_reduced": "CdHg2SO6",
"formula_anonymous": "ABC2D6",
"energy": -98.42481531,
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"updated_at": "2021-11-28T01:37:23.316000Z",
"spacegroup": 2
},
{
"id": "mp-1186784",
"created_at": "2022-09-04T14:46:19.992212Z",
"structure_string": "Pr2 Y6\n1.0\n3.671747 -6.359652 0.000000\n3.671747 6.359652 0.000000\n0.000000 0.000000 5.830120\nPr Y\n2 6\ndirect\n0.666667 0.333333 0.250000 Pr\n0.333333 0.666667 0.750000 Pr\n0.669020 0.834510 0.250000 Y\n0.165490 0.330980 0.250000 Y\n0.834510 0.165490 0.750000 Y\n0.834510 0.669020 0.750000 Y\n0.330980 0.165490 0.750000 Y\n0.165490 0.834510 0.250000 Y\n",
"nsites": 8,
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"elements": [
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"density": 4.971947430618571,
"density_atomic": 0.0293816646162726,
"volume": 272.2786508007895,
"volume_molar": 20.496254513315513,
"formula_full": "Pr2 Y6",
"formula_reduced": "PrY3",
"formula_anonymous": "AB3",
"energy": -48.24412559,
"energy_per_atom": -6.03051569875,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.945000Z",
"spacegroup": 194
},
{
"id": "mp-1376041",
"created_at": "2022-09-04T14:46:19.996134Z",
"structure_string": "Ca1 Co2 P4 O14\n1.0\n-6.422437 0.000000 0.000000\n0.802544 6.439561 0.000000\n-0.329267 -2.723413 -6.127086\nCa Co P O\n1 2 4 14\ndirect\n0.870695 0.723390 0.178277 Ca\n0.348291 0.103325 0.218718 Co\n0.653451 0.908908 0.776975 Co\n0.866859 0.229343 0.242582 P\n0.134080 0.775263 0.762314 P\n0.617277 0.355997 0.658383 P\n0.377734 0.644515 0.340842 P\n0.223665 0.622292 0.527996 O\n0.797375 0.372807 0.488220 O\n0.039050 0.089900 0.258385 O\n0.957376 0.893310 0.719838 O\n0.416774 0.247928 0.519270 O\n0.594441 0.760550 0.451785 O\n0.612043 0.605219 0.820577 O\n0.398689 0.400168 0.181926 O\n0.055438 0.617628 0.867145 O\n0.936435 0.389181 0.140651 O\n0.329665 0.945870 0.884176 O\n0.284207 0.792050 0.248391 O\n0.674958 0.205724 0.766955 O\n0.675096 0.048060 0.128834 O\n",
"nsites": 21,
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"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Ca-Co-O-P",
"density": 3.3147019312542643,
"density_atomic": 0.0828722641376273,
"volume": 253.40203044440736,
"volume_molar": 7.266774743838221,
"formula_full": "Ca1 Co2 P4 O14",
"formula_reduced": "CaCo2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -158.00299626,
"energy_per_atom": -7.523952202857143,
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"updated_at": "2021-11-28T01:37:22.835000Z",
"spacegroup": 1
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{
"id": "mp-1179462",
"created_at": "2022-09-04T14:46:19.987442Z",
"structure_string": "Tl4 Co4 N24 Cl24\n1.0\n10.651239 0.000000 0.000000\n0.009310 10.895815 0.000000\n0.019466 0.018557 11.017505\nTl Co N Cl\n4 4 24 24\ndirect\n0.043037 0.479904 0.470094 Tl\n0.528754 0.464353 0.053560 Tl\n0.495250 0.001794 0.528937 Tl\n0.995572 0.945944 0.029265 Tl\n0.508978 0.003793 0.013050 Co\n0.987571 0.000308 0.501142 Co\n0.014637 0.512819 0.999379 Co\n0.513862 0.511453 0.499218 Co\n0.643850 0.451573 0.580162 N\n0.844612 0.539974 0.069256 N\n0.156122 0.049884 0.426435 N\n0.350761 0.954587 0.918982 N\n0.554965 0.663944 0.448054 N\n0.081652 0.853544 0.539037 N\n0.431556 0.155838 0.045594 N\n0.911746 0.359524 0.944600 N\n0.449008 0.589103 0.656324 N\n0.534929 0.078641 0.848976 N\n0.043113 0.430079 0.145655 N\n0.963971 0.926909 0.347295 N\n0.342235 0.542674 0.429101 N\n0.144053 0.447989 0.919290 N\n0.843350 0.964482 0.566005 N\n0.664509 0.048290 0.052862 N\n0.410098 0.363466 0.548339 N\n0.931492 0.163973 0.449132 N\n0.582991 0.844150 0.951439 N\n0.054211 0.664772 0.046627 N\n0.544933 0.435360 0.349350 N\n0.441686 0.922183 0.138982 N\n0.950992 0.587217 0.840375 N\n0.053240 0.082550 0.648997 N\n0.323959 0.548939 0.732541 Cl\n0.182450 0.446535 0.217870 Cl\n0.822541 0.938452 0.278180 Cl\n0.668121 0.054262 0.770775 Cl\n0.727686 0.327074 0.550270 Cl\n0.223570 0.185739 0.452149 Cl\n0.265646 0.829362 0.951522 Cl\n0.768717 0.673158 0.046794 Cl\n0.552165 0.716208 0.306903 Cl\n0.447463 0.220235 0.184622 Cl\n0.952423 0.262994 0.835358 Cl\n0.044857 0.767688 0.660164 Cl\n0.690818 0.444556 0.287442 Cl\n0.823041 0.549116 0.768485 Cl\n0.177205 0.042755 0.727270 Cl\n0.320098 0.958563 0.225386 Cl\n0.269256 0.677419 0.451151 Cl\n0.770520 0.828122 0.555419 Cl\n0.722308 0.189920 0.052638 Cl\n0.227221 0.324127 0.951621 Cl\n0.450125 0.266917 0.660456 Cl\n0.549661 0.772116 0.825336 Cl\n0.057859 0.714481 0.191225 Cl\n0.944558 0.220195 0.310908 Cl\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Tl",
"Co",
"N",
"Cl"
],
"chemical_system": "Cl-Co-N-Tl",
"density": 2.909456933337076,
"density_atomic": 0.04379705616101124,
"volume": 1278.6247503514173,
"volume_molar": 13.750103974707313,
"formula_full": "Tl4 Co4 N24 Cl24",
"formula_reduced": "TlCo(NCl)6",
"formula_anonymous": "ABC6D6",
"energy": -242.708602,
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"updated_at": "2021-11-28T01:37:26.450000Z",
"spacegroup": 1
},
{
"id": "mp-1401930",
"created_at": "2022-09-04T14:46:19.988102Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n1.435549 7.779632 0.000000\n-1.435549 7.779632 0.000000\n0.000000 5.753393 7.671000\nMg Mn O\n2 4 8\ndirect\n0.692811 0.692811 0.829140 Mg\n0.307189 0.307189 0.170860 Mg\n0.388397 0.388397 0.815189 Mn\n0.849561 0.849561 0.481668 Mn\n0.150439 0.150439 0.518332 Mn\n0.611603 0.611603 0.184811 Mn\n0.143127 0.143127 0.281532 O\n0.554743 0.554743 0.653556 O\n0.445257 0.445257 0.346444 O\n0.856873 0.856873 0.718468 O\n0.865290 0.865290 0.983049 O\n0.236777 0.236777 0.640138 O\n0.134710 0.134710 0.016951 O\n0.763223 0.763223 0.359862 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.8412890919852996,
"density_atomic": 0.0817088281986705,
"volume": 171.34011475430506,
"volume_molar": 7.370244920606986,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -110.28033606,
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"updated_at": "2021-11-28T01:37:25.824000Z",
"spacegroup": 12
},
{
"id": "mp-1186236",
"created_at": "2022-09-04T14:46:19.993661Z",
"structure_string": "Nd2 Cd1 Ag1\n1.0\n0.000000 3.810753 3.810753\n3.810753 0.000000 3.810753\n3.810753 3.810753 0.000000\nNd Cd Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Cd-Nd",
"density": 7.633125299314051,
"density_atomic": 0.03614078613160057,
"volume": 110.67827870247967,
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"formula_full": "Nd2 Cd1 Ag1",
"formula_reduced": "Nd2CdAg",
"formula_anonymous": "ABC2",
"energy": -14.40777818,
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"spacegroup": 225
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{
"id": "mp-779011",
"created_at": "2022-09-04T14:46:19.998709Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n3.136741 0.000000 0.000000\n0.000000 8.252890 0.000000\n0.000000 0.015440 14.260189\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.500000 0.706282 0.990328 Li\n0.500000 0.659204 0.357487 Li\n0.500000 0.633930 0.651174 Li\n0.500000 0.206666 0.491908 Li\n0.500000 0.159908 0.857246 Li\n0.500000 0.134866 0.150749 Li\n0.000000 0.808207 0.179799 Mn\n0.000000 0.863119 0.504300 Fe\n0.000000 0.824984 0.816110 Fe\n0.000000 0.362228 0.003837 Fe\n0.000000 0.324553 0.316507 Fe\n0.000000 0.311516 0.679936 Fe\n0.500000 0.000087 0.666589 B\n0.000000 0.001500 0.999781 B\n0.500000 0.001116 0.334546 B\n0.500000 0.497692 0.166216 B\n0.000000 0.500093 0.500158 B\n0.500000 0.500144 0.833340 B\n0.500000 0.989639 0.431797 O\n0.500000 0.982490 0.763891 O\n0.500000 0.863330 0.609403 O\n0.500000 0.861135 0.280670 O\n0.000000 0.848251 0.958170 O\n0.500000 0.651403 0.125171 O\n0.500000 0.652117 0.790906 O\n0.000000 0.639151 0.444866 O\n0.000000 0.512933 0.597464 O\n0.500000 0.487537 0.930547 O\n0.500000 0.482273 0.263485 O\n0.500000 0.361191 0.109187 O\n0.500000 0.360764 0.778484 O\n0.000000 0.347963 0.458125 O\n0.500000 0.154650 0.626997 O\n0.500000 0.152357 0.291183 O\n0.000000 0.139480 0.943256 O\n0.000000 0.017236 0.096392 O\n",
"nsites": 36,
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"elements": [
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"Mn",
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"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2776800541492928,
"density_atomic": 0.09751973266226312,
"volume": 369.156057109771,
"volume_molar": 6.175304828671221,
"formula_full": "Li6 Mn1 Fe5 B6 O18",
"formula_reduced": "Li6MnFe5(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -277.15857575,
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"spacegroup": 6
},
{
"id": "mp-1175715",
"created_at": "2022-09-04T14:46:20.005624Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.898919 0.000000 0.000000\n2.632442 5.883943 0.000000\n0.087463 0.141889 8.108947\nLi Mn Co O\n9 2 5 16\ndirect\n0.752450 0.501333 0.999332 Li\n0.133573 0.247773 0.244918 Li\n0.379060 0.755252 0.757294 Li\n0.994951 0.000204 0.499675 Li\n0.619847 0.243610 0.243544 Li\n0.247875 0.497841 0.000953 Li\n0.868047 0.752854 0.754506 Li\n0.505567 0.000131 0.499502 Li\n0.499667 0.000178 0.000175 Li\n0.000215 0.000236 0.000701 Mn\n0.749858 0.499951 0.498969 Mn\n0.377117 0.752891 0.247762 Co\n0.138331 0.241869 0.754226 Co\n0.861877 0.758097 0.247174 Co\n0.250697 0.499918 0.500614 Co\n0.626108 0.245360 0.751195 Co\n0.115811 0.243212 0.988059 O\n0.490771 0.983187 0.252348 O\n0.743478 0.487881 0.737265 O\n0.402081 0.720091 0.491937 O\n0.984534 0.994901 0.238827 O\n0.655896 0.230314 0.986349 O\n0.241087 0.489089 0.734046 O\n0.870103 0.738596 0.488843 O\n0.341952 0.769736 0.012976 O\n0.760909 0.507122 0.261781 O\n0.017004 0.003976 0.761900 O\n0.631150 0.262238 0.509532 O\n0.257131 0.515184 0.266473 O\n0.883778 0.757538 0.013483 O\n0.501719 0.020458 0.745964 O\n0.097356 0.278981 0.509677 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.265627456978563,
"density_atomic": 0.11369585364598638,
"volume": 281.4526561332489,
"volume_molar": 5.296710976594695,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.10997405,
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"spacegroup": 1
},
{
"id": "mp-756702",
"created_at": "2022-09-04T14:46:20.111316Z",
"structure_string": "Pr2 Br2 O2\n1.0\n10.317292 -2.036982 0.000000\n10.317292 2.036982 0.000000\n9.915123 0.000000 3.505160\nPr Br O\n2 2 2\ndirect\n0.215628 0.215628 0.215628 Pr\n0.784372 0.784372 0.784372 Pr\n0.386754 0.386754 0.386754 Br\n0.613246 0.613246 0.613246 Br\n0.137594 0.137594 0.137594 O\n0.862406 0.862406 0.862406 O\n",
"nsites": 6,
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"elements": [
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],
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"volume": 147.32985319432512,
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"formula_full": "Pr2 Br2 O2",
"formula_reduced": "PrBrO",
"formula_anonymous": "ABC",
"energy": -42.09706044,
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"updated_at": "2021-11-28T01:37:26.143000Z",
"spacegroup": 166
},
{
"id": "mp-1207468",
"created_at": "2022-09-04T14:46:20.122060Z",
"structure_string": "Zn2 C8 N16 O8\n1.0\n-4.978637 4.978637 7.182309\n4.978637 -4.978637 7.182309\n4.978637 4.978637 -7.182309\nZn C N O\n2 8 16 8\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.053002 0.125000 0.428002 C\n0.696998 0.625000 0.571998 C\n0.875000 0.303002 0.928002 C\n0.375000 0.946998 0.071998 C\n0.905338 0.125000 0.280338 C\n0.844662 0.625000 0.719662 C\n0.875000 0.155338 0.780338 C\n0.375000 0.094662 0.219662 C\n0.241100 0.128472 0.206920 N\n0.921553 0.034181 0.793080 N\n0.871528 0.078447 0.112628 N\n0.508900 0.215819 0.387372 N\n0.965819 0.758900 0.887372 N\n0.828447 0.121528 0.612628 N\n0.878472 0.491100 0.706920 N\n0.784181 0.171553 0.293080 N\n0.295614 0.275085 0.372172 N\n0.902913 0.923443 0.627828 N\n0.724915 0.097087 0.020529 N\n0.454386 0.326557 0.479471 N\n0.076557 0.704386 0.979471 N\n0.847087 0.974915 0.520529 N\n0.025085 0.545614 0.872172 N\n0.673443 0.152913 0.127828 N\n0.115148 0.227945 0.602602 O\n0.625343 0.512547 0.397398 O\n0.772055 0.374657 0.887203 O\n0.634852 0.737453 0.612797 O\n0.487453 0.884852 0.112797 O\n0.124657 0.022055 0.387203 O\n0.977945 0.365148 0.102602 O\n0.262547 0.875343 0.897398 O\n",
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"nelements": 4,
"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-N-O-Zn",
"density": 1.3501659771951358,
"density_atomic": 0.047745661577362805,
"volume": 712.1065846979508,
"volume_molar": 12.612959085805652,
"formula_full": "Zn2 C8 N16 O8",
"formula_reduced": "ZnC4(N2O)4",
"formula_anonymous": "AB4C4D8",
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"energy_uncorrected": -249.62636884,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.401000Z",
"spacegroup": 122
},
{
"id": "mp-1094694",
"created_at": "2022-09-04T14:46:51.915629Z",
"structure_string": "Mg2 Cd4\n1.0\n2.626726 4.784368 0.000000\n-2.626726 4.784368 0.000000\n0.000000 3.460233 5.255242\nMg Cd\n2 4\ndirect\n0.083790 0.916210 0.250000 Mg\n0.916210 0.083790 0.750000 Mg\n0.247683 0.419891 0.743686 Cd\n0.580109 0.752317 0.756314 Cd\n0.419891 0.247683 0.243686 Cd\n0.752317 0.580109 0.256314 Cd\n",
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"elements": [
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],
"chemical_system": "Cd-Mg",
"density": 6.26379918742398,
"density_atomic": 0.04542439849403304,
"volume": 132.08760487578414,
"volume_molar": 13.257502486887242,
"formula_full": "Mg2 Cd4",
"formula_reduced": "MgCd2",
"formula_anonymous": "AB2",
"energy": -7.2833059,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -7.2833059,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:38.846000Z",
"spacegroup": 15
}
]
}