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{
"id": "mp-1043265",
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"structure_string": "Zn2 Fe4 O10\n1.0\n1.879314 -5.249200 0.000000\n1.879314 5.249200 0.000000\n0.000000 0.000000 11.038242\nZn Fe O\n2 4 10\ndirect\n0.106186 0.893814 0.750000 Zn\n0.893814 0.106186 0.250000 Zn\n0.797168 0.202832 0.599865 Fe\n0.202832 0.797168 0.400135 Fe\n0.202832 0.797168 0.099865 Fe\n0.797168 0.202832 0.900135 Fe\n0.306614 0.693386 0.250000 O\n0.693386 0.306614 0.750000 O\n0.751753 0.248247 0.076022 O\n0.248247 0.751753 0.923978 O\n0.248247 0.751753 0.576022 O\n0.751753 0.248247 0.423978 O\n0.963094 0.036906 0.637501 O\n0.036906 0.963094 0.362499 O\n0.963094 0.036906 0.862499 O\n0.036906 0.963094 0.137501 O\n",
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{
"id": "mp-756187",
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"structure_string": "Li4 Fe2 S4\n1.0\n5.770735 0.000000 0.000000\n0.000000 5.770735 0.000000\n0.000000 0.000000 5.690816\nLi Fe S\n4 2 4\ndirect\n0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.000000 0.250000 Li\n0.500000 0.500000 0.250000 Fe\n0.500000 0.500000 0.750000 Fe\n0.727919 0.272081 0.500000 S\n0.272081 0.272081 0.000000 S\n0.727919 0.727919 0.000000 S\n0.272081 0.727919 0.500000 S\n",
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"density": 2.3457589061115653,
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"volume": 189.5120400129515,
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"formula_full": "Li4 Fe2 S4",
"formula_reduced": "Li2FeS2",
"formula_anonymous": "AB2C2",
"energy": -52.01639458000001,
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"updated_at": "2021-11-28T01:37:38.420000Z",
"spacegroup": 132
},
{
"id": "mp-1221749",
"created_at": "2022-09-04T14:46:30.851180Z",
"structure_string": "Mn3 Fe1 P4\n1.0\n3.132550 0.000000 0.000000\n0.000000 5.161507 0.000000\n0.000000 0.000429 5.810822\nMn Fe P\n3 1 4\ndirect\n0.500000 0.006313 0.193314 Mn\n0.000000 0.496851 0.701571 Mn\n0.000000 0.996410 0.800429 Mn\n0.500000 0.505100 0.305315 Fe\n0.500000 0.686858 0.934484 P\n0.500000 0.185848 0.565583 P\n0.000000 0.312007 0.073818 P\n0.000000 0.810613 0.425486 P\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.08968067018192,
"density_atomic": 0.08514867269386199,
"volume": 93.95331420799336,
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"formula_full": "Mn3 Fe1 P4",
"formula_reduced": "Mn3FeP4",
"formula_anonymous": "AB3C4",
"energy": -62.42072354,
"energy_per_atom": -7.8025904425,
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"updated_at": "2021-11-28T01:37:38.865000Z",
"spacegroup": 6
},
{
"id": "mp-1028367",
"created_at": "2022-09-04T14:46:30.861765Z",
"structure_string": "La1 Mg14 Ni1\n1.0\n6.652692 0.338353 0.000000\n-3.033323 5.253870 0.000000\n0.000000 0.000000 10.264292\nLa Mg Ni\n1 14 1\ndirect\n0.112697 0.806348 0.125000 La\n0.156001 0.328000 0.625000 Mg\n0.166924 0.833461 0.625000 Mg\n0.603485 0.313416 0.125000 Mg\n0.661444 0.325928 0.625000 Mg\n0.603485 0.790068 0.125000 Mg\n0.661444 0.835515 0.625000 Mg\n0.348530 0.177619 0.378109 Mg\n0.348530 0.177619 0.871891 Mg\n0.348530 0.670912 0.378109 Mg\n0.348530 0.670912 0.871891 Mg\n0.886178 0.193089 0.328441 Mg\n0.886178 0.193089 0.921559 Mg\n0.829532 0.664767 0.392899 Mg\n0.829532 0.664767 0.857101 Mg\n0.208979 0.354489 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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"Mg",
"Ni"
],
"chemical_system": "La-Mg-Ni",
"density": 2.418526700006179,
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"volume": 369.2960145284792,
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"updated_at": "2021-11-28T01:37:36.203000Z",
"spacegroup": 38
},
{
"id": "mp-675780",
"created_at": "2022-09-04T14:46:30.867476Z",
"structure_string": "K2 Nb6 F18\n1.0\n7.993932 0.000000 0.000000\n3.994266 6.935914 0.000000\n0.145741 0.058256 8.342132\nK Nb F\n2 6 18\ndirect\n0.968396 0.518356 0.245287 K\n0.022364 0.495126 0.750345 K\n0.498180 0.999455 0.995897 Nb\n0.499346 0.500201 0.003280 Nb\n0.000203 0.999453 0.499657 Nb\n0.999790 0.999944 0.999889 Nb\n0.499457 0.500174 0.503211 Nb\n0.499346 0.999973 0.496231 Nb\n0.538465 0.512000 0.752526 F\n0.457279 0.052621 0.245987 F\n0.806148 0.305951 0.477657 F\n0.192853 0.112945 0.520369 F\n0.807242 0.307742 0.029511 F\n0.193286 0.111087 0.963610 F\n0.394569 0.301216 0.542580 F\n0.603848 0.697942 0.456955 F\n0.039672 0.979864 0.249393 F\n0.960042 0.018159 0.749988 F\n0.392611 0.304598 0.964225 F\n0.606258 0.696254 0.034462 F\n0.807306 0.885803 0.472155 F\n0.193177 0.694081 0.529866 F\n0.805049 0.886045 0.027209 F\n0.192366 0.693517 0.979315 F\n0.543223 0.944229 0.745932 F\n0.460654 0.487046 0.253855 F\n",
"nsites": 26,
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"elements": [
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"F"
],
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"density": 3.5097146637959176,
"density_atomic": 0.05621240171345465,
"volume": 462.5313846673234,
"volume_molar": 10.713188863016644,
"formula_full": "K2 Nb6 F18",
"formula_reduced": "KNb3F9",
"formula_anonymous": "AB3C9",
"energy": -169.59793537000002,
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"updated_at": "2021-11-28T01:37:35.525000Z",
"spacegroup": 1
},
{
"id": "mp-1215634",
"created_at": "2022-09-04T14:46:30.883564Z",
"structure_string": "Zr4 Te6\n1.0\n7.083052 -3.496177 0.000000\n7.083052 3.496177 0.000000\n5.357347 0.000000 5.804456\nZr Te\n4 6\ndirect\n0.500000 0.500000 0.500000 Zr\n0.160407 0.160407 0.160407 Zr\n0.839593 0.839593 0.839593 Zr\n0.000000 0.000000 0.000000 Zr\n0.572487 0.268664 0.923639 Te\n0.923639 0.572487 0.268664 Te\n0.268664 0.923639 0.572487 Te\n0.731336 0.076361 0.427513 Te\n0.076361 0.427513 0.731336 Te\n0.427513 0.731336 0.076361 Te\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zr",
"Te"
],
"chemical_system": "Te-Zr",
"density": 6.5299937681857925,
"density_atomic": 0.03478521078139806,
"volume": 287.4784937438889,
"volume_molar": 17.312359547984787,
"formula_full": "Zr4 Te6",
"formula_reduced": "Zr2Te3",
"formula_anonymous": "A2B3",
"energy": -64.5940342,
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"updated_at": "2021-11-28T01:37:42.423000Z",
"spacegroup": 148
},
{
"id": "mp-1177930",
"created_at": "2022-09-04T14:46:30.888612Z",
"structure_string": "Li8 Mn8 P12 H12 O48\n1.0\n12.192273 0.000000 0.000000\n0.000000 7.245704 0.000000\n0.000000 1.407995 12.796503\nLi Mn P H O\n8 8 12 12 48\ndirect\n0.641324 0.485129 0.195040 Li\n0.858676 0.985129 0.195040 Li\n0.374269 0.085800 0.267573 Li\n0.125731 0.585800 0.267573 Li\n0.874269 0.414200 0.732427 Li\n0.625731 0.914200 0.732427 Li\n0.141324 0.014871 0.804960 Li\n0.358676 0.514871 0.804960 Li\n0.412802 0.166076 0.031882 Mn\n0.087198 0.666076 0.031882 Mn\n0.057313 0.136713 0.349232 Mn\n0.442687 0.636713 0.349232 Mn\n0.557313 0.363287 0.650768 Mn\n0.942687 0.863287 0.650768 Mn\n0.912802 0.333924 0.968118 Mn\n0.587198 0.833924 0.968118 Mn\n0.185473 0.994522 0.156414 P\n0.314527 0.494522 0.156414 P\n0.909564 0.409621 0.179375 P\n0.590436 0.909621 0.179375 P\n0.637224 0.384566 0.435755 P\n0.862776 0.884566 0.435755 P\n0.137224 0.115434 0.564245 P\n0.362776 0.615434 0.564245 P\n0.409564 0.090379 0.820625 P\n0.090436 0.590379 0.820625 P\n0.685473 0.505478 0.843586 P\n0.814527 0.005478 0.843586 P\n0.152212 0.273241 0.084118 H\n0.347788 0.773241 0.084118 H\n0.785615 0.409832 0.315063 H\n0.714385 0.909832 0.315063 H\n0.821783 0.179137 0.464854 H\n0.678217 0.679137 0.464854 H\n0.321783 0.320863 0.535146 H\n0.178217 0.820863 0.535146 H\n0.285615 0.090168 0.684937 H\n0.214385 0.590168 0.684937 H\n0.652212 0.226759 0.915882 H\n0.847788 0.726759 0.915882 H\n0.122523 0.143346 0.078040 O\n0.562748 0.059284 0.087620 O\n0.377477 0.643346 0.078040 O\n0.889452 0.227343 0.127085 O\n0.937252 0.559284 0.087620 O\n0.198943 0.466802 0.109886 O\n0.384852 0.317243 0.161565 O\n0.610548 0.727343 0.127085 O\n0.301057 0.966802 0.109886 O\n0.115148 0.817243 0.161565 O\n0.700611 0.968553 0.229710 O\n0.799389 0.468553 0.229710 O\n0.199277 0.065917 0.264657 O\n0.001232 0.388980 0.262578 O\n0.300723 0.565917 0.264657 O\n0.498768 0.888980 0.262578 O\n0.569435 0.435036 0.334050 O\n0.756975 0.341188 0.405738 O\n0.930565 0.935036 0.334050 O\n0.743025 0.841188 0.405738 O\n0.090868 0.265008 0.483848 O\n0.865337 0.066054 0.497924 O\n0.409132 0.765008 0.483848 O\n0.634663 0.566054 0.497924 O\n0.365337 0.433946 0.502076 O\n0.590868 0.234992 0.516152 O\n0.134663 0.933946 0.502076 O\n0.909132 0.734992 0.516152 O\n0.256975 0.158812 0.594262 O\n0.069435 0.064964 0.665950 O\n0.243025 0.658812 0.594262 O\n0.430565 0.564964 0.665950 O\n0.501232 0.111020 0.737422 O\n0.699277 0.434083 0.735343 O\n0.998768 0.611020 0.737422 O\n0.800723 0.934083 0.735343 O\n0.200611 0.531447 0.770290 O\n0.299389 0.031447 0.770290 O\n0.884852 0.182757 0.838435 O\n0.698943 0.033198 0.890114 O\n0.389452 0.272657 0.872915 O\n0.615148 0.682757 0.838435 O\n0.801057 0.533198 0.890114 O\n0.062748 0.440716 0.912380 O\n0.110548 0.772657 0.872915 O\n0.622523 0.356654 0.921960 O\n0.437252 0.940716 0.912380 O\n0.877477 0.856654 0.921960 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
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],
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"volume": 1130.463565358903,
"volume_molar": 7.7361485393667895,
"formula_full": "Li8 Mn8 P12 H12 O48",
"formula_reduced": "Li2Mn2P3(HO4)3",
"formula_anonymous": "A2B2C3D3E12",
"energy": -634.8279111400001,
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"updated_at": "2021-11-28T01:37:31.843000Z",
"spacegroup": 14
},
{
"id": "mp-1225086",
"created_at": "2022-09-04T14:46:30.901363Z",
"structure_string": "Er1 Mn6 Al6\n1.0\n-2.459985 4.283403 4.392168\n2.459985 -4.283403 4.392168\n2.459985 4.283403 -4.392168\nEr Mn Al\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.235438 0.500000 0.735438 Mn\n0.764562 0.500000 0.264562 Mn\n0.346696 0.346696 0.000000 Al\n0.653304 0.653304 0.000000 Al\n0.662208 0.000000 0.662208 Al\n0.337792 0.000000 0.337792 Al\n0.805398 0.305398 0.500000 Al\n0.194602 0.694602 0.500000 Al\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.909175204003165,
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"volume": 185.1229789774721,
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"formula_full": "Er1 Mn6 Al6",
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"spacegroup": 71
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{
"id": "mp-1216194",
"created_at": "2022-09-04T14:46:30.855967Z",
"structure_string": "Y14 Mg6 Ge16\n1.0\n7.163185 0.000000 0.000000\n0.000000 7.824842 0.000000\n0.000000 0.000643 14.474330\nY Mg Ge\n14 6 16\ndirect\n0.508956 0.933763 0.847171 Y\n0.008956 0.066237 0.152829 Y\n0.487475 0.566641 0.344521 Y\n0.987475 0.433359 0.655479 Y\n0.490208 0.566139 0.656697 Y\n0.990208 0.433861 0.343303 Y\n0.511218 0.934859 0.152261 Y\n0.011218 0.065141 0.847739 Y\n0.329139 0.073156 0.374631 Y\n0.829139 0.926844 0.625369 Y\n0.330577 0.074786 0.624080 Y\n0.830577 0.925214 0.375920 Y\n0.669092 0.430646 0.120618 Y\n0.169092 0.569354 0.879382 Y\n0.841683 0.763574 0.000556 Mg\n0.341683 0.236426 0.999444 Mg\n0.160801 0.732220 0.500112 Mg\n0.660801 0.267780 0.499888 Mg\n0.673027 0.426148 0.873532 Mg\n0.173027 0.573852 0.126468 Mg\n0.669309 0.218323 0.715647 Ge\n0.169309 0.781677 0.284353 Ge\n0.327930 0.286722 0.210006 Ge\n0.827930 0.713278 0.789994 Ge\n0.334108 0.285346 0.788092 Ge\n0.834108 0.714654 0.211908 Ge\n0.670241 0.216749 0.284822 Ge\n0.170241 0.783251 0.715178 Ge\n0.714074 0.112495 0.000003 Ge\n0.214074 0.887505 0.999997 Ge\n0.287935 0.387448 0.500305 Ge\n0.787935 0.612552 0.499695 Ge\n0.471269 0.656052 0.000530 Ge\n0.971269 0.343948 0.999470 Ge\n0.522961 0.838961 0.500668 Ge\n0.022961 0.161039 0.499332 Ge\n",
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"elements": [
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"density": 5.224894083875164,
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"volume": 811.2976434047569,
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"formula_full": "Y14 Mg6 Ge16",
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},
{
"id": "mp-862758",
"created_at": "2022-09-04T14:46:31.021918Z",
"structure_string": "Pr1 Mg1 Hg2\n1.0\n0.000000 3.689748 3.689748\n3.689748 0.000000 3.689748\n3.689748 3.689748 0.000000\nPr Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg-Pr",
"density": 9.361524812088126,
"density_atomic": 0.0398143727084804,
"volume": 100.46623186274654,
"volume_molar": 15.125544747606417,
"formula_full": "Pr1 Mg1 Hg2",
"formula_reduced": "PrMgHg2",
"formula_anonymous": "ABC2",
"energy": -8.86591306,
"energy_per_atom": -2.216478265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.86591306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.341000Z",
"spacegroup": 225
},
{
"id": "mp-1228032",
"created_at": "2022-09-04T14:46:31.157212Z",
"structure_string": "Al1 Si1 Mo6\n1.0\n0.000000 4.951293 0.000000\n0.000000 0.000000 4.951293\n4.951293 0.000000 0.000000\nAl Si Mo\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.751624 0.000000 Mo\n0.248376 0.000000 0.500000 Mo\n0.000000 0.500000 0.751624 Mo\n0.500000 0.248376 0.000000 Mo\n0.751624 0.000000 0.500000 Mo\n0.000000 0.500000 0.248376 Mo\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"Si",
"Mo"
],
"chemical_system": "Al-Mo-Si",
"density": 8.628213716944135,
"density_atomic": 0.06590738881759706,
"volume": 121.38244502661932,
"volume_molar": 9.137277121790794,
"formula_full": "Al1 Si1 Mo6",
"formula_reduced": "AlSiMo6",
"formula_anonymous": "ABC6",
"energy": -76.51295329,
"energy_per_atom": -9.56411916125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.51295329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.710000Z",
"spacegroup": 200
},
{
"id": "mp-771141",
"created_at": "2022-09-04T14:46:31.222918Z",
"structure_string": "Dy8 Cu8 O20\n1.0\n6.268295 0.000000 0.000000\n0.000000 7.197938 0.000000\n0.000000 0.000000 11.212907\nDy Cu O\n8 8 20\ndirect\n0.249941 0.880564 0.522737 Dy\n0.249941 0.880564 0.977263 Dy\n0.250059 0.380564 0.022737 Dy\n0.250059 0.380564 0.477263 Dy\n0.749941 0.619436 0.522737 Dy\n0.749941 0.619436 0.977263 Dy\n0.750059 0.119436 0.022737 Dy\n0.750059 0.119436 0.477263 Dy\n0.072169 0.148876 0.250000 Cu\n0.086600 0.627821 0.250000 Cu\n0.413400 0.127821 0.750000 Cu\n0.427831 0.648876 0.750000 Cu\n0.572169 0.351124 0.250000 Cu\n0.586600 0.872179 0.250000 Cu\n0.913400 0.372179 0.750000 Cu\n0.927831 0.851124 0.750000 Cu\n0.069128 0.643790 0.085527 O\n0.069128 0.643790 0.414473 O\n0.097508 0.112885 0.087976 O\n0.097508 0.112885 0.412024 O\n0.253655 0.380891 0.250000 O\n0.246345 0.880891 0.750000 O\n0.402492 0.612885 0.912024 O\n0.402492 0.612885 0.587976 O\n0.430872 0.143790 0.914473 O\n0.430872 0.143790 0.585527 O\n0.569128 0.856210 0.085527 O\n0.569128 0.856210 0.414473 O\n0.597508 0.387115 0.087976 O\n0.597508 0.387115 0.412024 O\n0.753655 0.119109 0.250000 O\n0.746345 0.619109 0.750000 O\n0.902492 0.887115 0.587976 O\n0.902492 0.887115 0.912024 O\n0.930872 0.356210 0.585527 O\n0.930872 0.356210 0.914473 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Cu",
"O"
],
"chemical_system": "Cu-Dy-O",
"density": 6.98582369255665,
"density_atomic": 0.07115849463922713,
"volume": 505.91289462375005,
"volume_molar": 8.462996288120195,
"formula_full": "Dy8 Cu8 O20",
"formula_reduced": "Dy2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -262.53389366,
"energy_per_atom": -7.292608157222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.79389366,
"band_gap": 0.0720999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.236000Z",
"spacegroup": 62
}
]
}