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{
"id": "mp-1187012",
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"structure_string": "Sm4 Mg2\n1.0\n1.866135 6.787604 0.000000\n-1.866135 6.787604 0.000000\n0.000000 2.049993 7.208508\nSm Mg\n4 2\ndirect\n0.847064 0.847064 0.571290 Sm\n0.152936 0.152936 0.428710 Sm\n0.836196 0.836196 0.087218 Sm\n0.163804 0.163804 0.912782 Sm\n0.496201 0.496201 0.763871 Mg\n0.503799 0.503799 0.236129 Mg\n",
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{
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:45.076000Z",
"spacegroup": 2
},
{
"id": "mp-32566",
"created_at": "2022-09-04T14:48:29.776027Z",
"structure_string": "Si12 O4\n1.0\n2.107836 8.913132 0.000000\n-2.107836 8.913132 0.000000\n0.000000 1.229627 8.322438\nSi O\n12 4\ndirect\n0.262293 0.133426 0.515601 Si\n0.737707 0.866574 0.484399 Si\n0.463073 0.436017 0.178712 Si\n0.115493 0.132040 0.788009 Si\n0.884507 0.867960 0.211991 Si\n0.132040 0.115493 0.288009 Si\n0.867960 0.884507 0.711991 Si\n0.563983 0.536927 0.321288 Si\n0.536927 0.563983 0.821288 Si\n0.866574 0.737707 0.984399 Si\n0.436017 0.463073 0.678712 Si\n0.133426 0.262293 0.015601 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 2.1294689343486866,
"density_atomic": 0.05116491566531915,
"volume": 312.7142846215067,
"volume_molar": 11.770058997833855,
"formula_full": "Si12 O4",
"formula_reduced": "Si3O",
"formula_anonymous": "AB3",
"energy": -97.31807875,
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{
"id": "mp-1214063",
"created_at": "2022-09-04T14:48:24.128887Z",
"structure_string": "Ca20 Rh4\n1.0\n6.794716 0.000000 0.000000\n0.000000 7.557973 0.000000\n0.000000 0.000000 16.135423\nCa Rh\n20 4\ndirect\n0.355863 0.308031 0.065885 Ca\n0.644137 0.691969 0.934115 Ca\n0.855863 0.191969 0.934115 Ca\n0.644137 0.691969 0.565885 Ca\n0.144137 0.808031 0.065885 Ca\n0.355863 0.308031 0.434115 Ca\n0.144137 0.808031 0.434115 Ca\n0.855863 0.191969 0.565885 Ca\n0.155160 0.093274 0.250000 Ca\n0.844840 0.906726 0.750000 Ca\n0.655160 0.406726 0.750000 Ca\n0.344840 0.593274 0.250000 Ca\n0.322847 0.034035 0.645869 Ca\n0.677153 0.965965 0.354131 Ca\n0.822847 0.465965 0.354131 Ca\n0.677153 0.965965 0.145869 Ca\n0.177153 0.534035 0.645869 Ca\n0.322847 0.034035 0.854131 Ca\n0.177153 0.534035 0.854131 Ca\n0.822847 0.465965 0.145869 Ca\n0.536639 0.260705 0.250000 Rh\n0.463361 0.739295 0.750000 Rh\n0.036639 0.239295 0.750000 Rh\n0.963361 0.760705 0.250000 Rh\n",
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"elements": [
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"volume": 828.623031800698,
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"formula_full": "Ca20 Rh4",
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"updated_at": "2021-11-28T01:39:45.063000Z",
"spacegroup": 62
},
{
"id": "mp-1043618",
"created_at": "2022-09-04T14:48:29.719285Z",
"structure_string": "Mg1 Bi4 O8\n1.0\n5.296092 -3.560314 0.000000\n5.296092 3.560314 0.000000\n2.902660 0.000000 5.683220\nMg Bi O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.279256 0.737724 0.737724 O\n0.262276 0.262276 0.720744 O\n0.720744 0.262276 0.262276 O\n0.262276 0.720744 0.262276 O\n0.262204 0.262204 0.262204 O\n0.737796 0.737796 0.737796 O\n0.737724 0.279256 0.737724 O\n0.737724 0.737724 0.279256 O\n",
"nsites": 13,
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],
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"volume": 214.3227566323819,
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"formula_full": "Mg1 Bi4 O8",
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"formula_anonymous": "AB4C8",
"energy": -76.18096252,
"energy_per_atom": -5.86007404,
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"updated_at": "2021-11-28T01:39:45.062000Z",
"spacegroup": 166
},
{
"id": "mp-1210863",
"created_at": "2022-09-04T14:48:28.905341Z",
"structure_string": "Mn1 C6 O6\n1.0\n-4.709311 -8.156765 0.013820\n2.106108 -6.653805 0.006910\n-2.369316 -4.103776 12.347575\nMn C O\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.686818 0.000000 0.503741 C\n0.313182 0.000000 0.496259 C\n0.684448 0.230581 0.003115 C\n0.315552 0.769419 0.996885 C\n0.915029 0.769419 0.003115 C\n0.084971 0.230581 0.996885 C\n0.572238 0.228544 0.503679 O\n0.427762 0.771456 0.496321 O\n0.734376 0.000000 0.997844 O\n0.199217 0.228544 0.496321 O\n0.265624 0.000000 0.002156 O\n0.800783 0.771456 0.503679 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 0.618512379431394,
"density_atomic": 0.021714029677773417,
"volume": 598.6912697879777,
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"formula_full": "Mn1 C6 O6",
"formula_reduced": "Mn(CO)6",
"formula_anonymous": "AB6C6",
"energy": -91.16698002,
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{
"id": "mp-774362",
"created_at": "2022-09-04T14:48:30.299854Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.184913 0.000000 0.000000\n0.000000 8.267843 0.000000\n0.000000 0.013279 14.337655\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707105 0.009065 Li\n0.500000 0.659392 0.641691 Li\n0.500000 0.632594 0.348833 Li\n0.500000 0.207319 0.507781 Li\n0.500000 0.159683 0.142296 Li\n0.500000 0.133129 0.849385 Li\n0.000000 0.866295 0.493644 Mn\n0.000000 0.826289 0.185782 Mn\n0.000000 0.808636 0.820455 Mn\n0.000000 0.365203 0.994324 Mn\n0.000000 0.326075 0.685803 Mn\n0.000000 0.312846 0.320773 Fe\n0.500000 0.002137 0.332975 B\n0.000000 0.999970 0.000101 B\n0.500000 0.000072 0.666556 B\n0.500000 0.499909 0.833362 B\n0.000000 0.498493 0.499787 B\n0.500000 0.498888 0.167698 B\n0.500000 0.989714 0.569855 O\n0.500000 0.985901 0.236215 O\n0.500000 0.863270 0.388759 O\n0.500000 0.859954 0.720162 O\n0.000000 0.845226 0.039015 O\n0.500000 0.652180 0.874831 O\n0.500000 0.650021 0.209901 O\n0.000000 0.635329 0.556469 O\n0.000000 0.514638 0.402535 O\n0.500000 0.487772 0.070903 O\n0.500000 0.486129 0.736521 O\n0.500000 0.361598 0.888835 O\n0.500000 0.359540 0.222205 O\n0.000000 0.344828 0.539325 O\n0.500000 0.154975 0.373190 O\n0.500000 0.150349 0.709755 O\n0.000000 0.135600 0.057888 O\n0.000000 0.018941 0.903327 O\n",
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"volume": 377.5443023733995,
"volume_molar": 6.3156248111905935,
"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
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"energy": -284.41467204,
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"spacegroup": 6
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{
"id": "mp-1182461",
"created_at": "2022-09-04T14:48:25.884677Z",
"structure_string": "Ba4 Ho4 Co8 O22\n1.0\n7.632652 0.000000 0.000000\n0.000000 7.844486 0.000000\n0.000000 0.000000 7.844783\nBa Ho Co O\n4 4 8 22\ndirect\n0.000000 0.761246 0.000000 Ba\n0.000000 0.238754 0.000000 Ba\n0.000000 0.238754 0.500000 Ba\n0.000000 0.761246 0.500000 Ba\n0.500000 0.731458 0.500000 Ho\n0.500000 0.268542 0.000000 Ho\n0.500000 0.268542 0.500000 Ho\n0.500000 0.731458 0.000000 Ho\n0.746997 0.500000 0.750000 Co\n0.253003 0.500000 0.250000 Co\n0.253852 0.500000 0.750000 Co\n0.746148 0.500000 0.250000 Co\n0.709700 0.000000 0.750000 Co\n0.729658 0.000000 0.250000 Co\n0.270342 0.000000 0.750000 Co\n0.290300 0.000000 0.250000 Co\n0.701804 0.767453 0.750000 O\n0.701804 0.232547 0.750000 O\n0.298196 0.232547 0.250000 O\n0.298196 0.767453 0.250000 O\n0.310012 0.767621 0.750000 O\n0.310012 0.232379 0.750000 O\n0.689988 0.232379 0.250000 O\n0.689988 0.767621 0.250000 O\n0.280730 0.500000 0.998676 O\n0.280730 0.500000 0.501324 O\n0.719270 0.500000 0.498676 O\n0.719270 0.500000 0.001324 O\n0.319568 0.000000 0.005013 O\n0.319568 0.000000 0.494987 O\n0.680432 0.000000 0.505013 O\n0.680432 0.000000 0.994987 O\n0.980872 0.000000 0.250000 O\n0.019128 0.000000 0.750000 O\n0.011965 0.500000 0.250000 O\n0.507168 0.500000 0.750000 O\n0.492832 0.500000 0.250000 O\n0.988035 0.500000 0.750000 O\n",
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"formula_full": "Ba4 Ho4 Co8 O22",
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{
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"structure_string": "Nb1 Zn3 Ga3\n1.0\n4.933755 -2.739475 0.000000\n4.933755 2.739475 0.000000\n3.412658 0.000000 4.494489\nNb Zn Ga\n1 3 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n",
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{
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"structure_string": "Rb2 Tl1 Sb1 F6\n1.0\n0.000000 4.867272 4.867272\n4.867272 0.000000 4.867272\n4.867272 4.867272 0.000000\nRb Tl Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n0.773812 0.226188 0.226188 F\n0.226188 0.226188 0.773812 F\n0.226188 0.773812 0.773812 F\n0.226188 0.773812 0.226188 F\n0.773812 0.226188 0.773812 F\n0.773812 0.773812 0.226188 F\n",
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{
"id": "mp-754812",
"created_at": "2022-09-04T14:48:29.689353Z",
"structure_string": "Al4 O6\n1.0\n1.599820 5.131705 0.000000\n-1.599820 5.131705 0.000000\n0.000000 2.126782 6.950086\nAl O\n4 6\ndirect\n0.906626 0.906626 0.906443 Al\n0.249918 0.249918 0.656664 Al\n0.093374 0.093374 0.093557 Al\n0.750082 0.750082 0.343336 Al\n0.089837 0.089837 0.843736 O\n0.654852 0.654852 0.146904 O\n0.345148 0.345148 0.853096 O\n0.817594 0.817594 0.568826 O\n0.182406 0.182406 0.431174 O\n0.910163 0.910163 0.156264 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.96729948633157,
"density_atomic": 0.08762883165384537,
"volume": 114.11769176042843,
"volume_molar": 6.872328029875922,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.40723365,
"energy_per_atom": -7.840723365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.28523365,
"band_gap": 4.205500000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.956000Z",
"spacegroup": 12
},
{
"id": "mp-1214652",
"created_at": "2022-09-04T14:48:28.569503Z",
"structure_string": "Ba2 La1 Co1 Cu2 O7\n1.0\n3.932809 0.000000 0.000000\n0.000000 3.961428 0.000000\n0.000000 0.000000 12.006921\nBa La Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.183274 Ba\n0.500000 0.500000 0.816726 Ba\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.353668 Cu\n0.000000 0.000000 0.646332 Cu\n0.500000 0.000000 0.368524 O\n0.500000 0.000000 0.631476 O\n0.000000 0.000000 0.150146 O\n0.000000 0.000000 0.849854 O\n0.000000 0.500000 0.369453 O\n0.000000 0.500000 0.630547 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"La",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-La-O",
"density": 6.3166503710349255,
"density_atomic": 0.06949556292694396,
"volume": 187.06230228922718,
"volume_molar": 8.665503963656896,
"formula_full": "Ba2 La1 Co1 Cu2 O7",
"formula_reduced": "Ba2LaCoCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -87.46523883,
"energy_per_atom": -6.728095294615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.01823883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4674875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.944000Z",
"spacegroup": 47
}
]
}