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{
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"results": [
{
"id": "mp-16904",
"created_at": "2022-09-04T14:42:16.658646Z",
"structure_string": "Ba8 Cd4 Te12\n1.0\n4.819325 0.000000 0.000000\n0.000000 10.011144 0.000000\n0.000000 0.000000 19.381728\nBa Cd Te\n8 4 12\ndirect\n0.250000 0.253450 0.537049 Ba\n0.750000 0.746550 0.462951 Ba\n0.250000 0.753450 0.962951 Ba\n0.750000 0.246550 0.037049 Ba\n0.250000 0.426363 0.285439 Ba\n0.750000 0.573637 0.714561 Ba\n0.250000 0.926363 0.214561 Ba\n0.750000 0.073637 0.785439 Ba\n0.750000 0.130477 0.364082 Cd\n0.250000 0.369523 0.864082 Cd\n0.750000 0.630477 0.135918 Cd\n0.250000 0.869523 0.635918 Cd\n0.250000 0.113208 0.928267 Te\n0.750000 0.886792 0.071733 Te\n0.250000 0.613208 0.571733 Te\n0.750000 0.386792 0.428267 Te\n0.250000 0.988261 0.403200 Te\n0.750000 0.511739 0.903200 Te\n0.250000 0.488261 0.096800 Te\n0.750000 0.011739 0.596800 Te\n0.750000 0.192173 0.220277 Te\n0.250000 0.807827 0.779723 Te\n0.750000 0.692173 0.279723 Te\n0.250000 0.307827 0.720277 Te\n",
"nsites": 24,
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"energy": -93.6896401,
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"spacegroup": 62
},
{
"id": "mp-733849",
"created_at": "2022-09-04T14:42:16.670927Z",
"structure_string": "Li12 P12 H12 O42\n1.0\n6.250469 -7.980157 0.000000\n6.250469 7.980157 0.000000\n-3.938032 0.000000 9.340406\nLi P H O\n12 12 12 42\ndirect\n0.192539 0.807461 0.500000 Li\n0.500000 0.192539 0.807461 Li\n0.807461 0.500000 0.192539 Li\n0.500000 0.807461 0.192539 Li\n0.192539 0.500000 0.807461 Li\n0.807461 0.192539 0.500000 Li\n0.239640 0.797900 0.239640 Li\n0.239640 0.239640 0.797900 Li\n0.797900 0.239640 0.239640 Li\n0.760360 0.202100 0.760360 Li\n0.760360 0.760360 0.202100 Li\n0.202100 0.760360 0.760360 Li\n0.484124 0.110990 0.296727 P\n0.296727 0.484124 0.110990 P\n0.110990 0.296727 0.484124 P\n0.296727 0.110990 0.484124 P\n0.484124 0.296727 0.110990 P\n0.110990 0.484124 0.296727 P\n0.515876 0.889010 0.703273 P\n0.703273 0.515876 0.889010 P\n0.889010 0.703273 0.515876 P\n0.703273 0.889010 0.515876 P\n0.515876 0.703273 0.889010 P\n0.889010 0.515876 0.703273 P\n0.075149 0.712991 0.978648 H\n0.978648 0.075149 0.712991 H\n0.712991 0.978648 0.075149 H\n0.978648 0.712991 0.075149 H\n0.075149 0.978648 0.712991 H\n0.712991 0.075149 0.978648 H\n0.924851 0.287009 0.021352 H\n0.021352 0.924851 0.287009 H\n0.287009 0.021352 0.924851 H\n0.021352 0.287009 0.924851 H\n0.924851 0.021352 0.287009 H\n0.287009 0.924851 0.021352 H\n0.404447 0.954610 0.218194 O\n0.218194 0.404447 0.954610 O\n0.954610 0.218194 0.404447 O\n0.218194 0.954610 0.404447 O\n0.404447 0.218194 0.954610 O\n0.954610 0.404447 0.218194 O\n0.595553 0.045390 0.781806 O\n0.781806 0.595553 0.045390 O\n0.045390 0.781806 0.595553 O\n0.781806 0.045390 0.595553 O\n0.595553 0.781806 0.045390 O\n0.045390 0.595553 0.781806 O\n0.338974 0.159065 0.644122 O\n0.644122 0.338974 0.159065 O\n0.159065 0.644122 0.338974 O\n0.644122 0.159065 0.338974 O\n0.338974 0.644122 0.159065 O\n0.159065 0.338974 0.644122 O\n0.661026 0.840935 0.355878 O\n0.355878 0.661026 0.840935 O\n0.840935 0.355878 0.661026 O\n0.355878 0.840935 0.661026 O\n0.661026 0.355878 0.840935 O\n0.840935 0.661026 0.355878 O\n0.439175 0.161429 0.439175 O\n0.439175 0.439175 0.161429 O\n0.161429 0.439175 0.439175 O\n0.560825 0.838571 0.560825 O\n0.560825 0.560825 0.838571 O\n0.838571 0.560825 0.560825 O\n0.796558 0.580650 0.796558 O\n0.796558 0.796558 0.580650 O\n0.580650 0.796558 0.796558 O\n0.203442 0.419350 0.203442 O\n0.203442 0.203442 0.419350 O\n0.419350 0.203442 0.203442 O\n0.075229 0.759972 0.075229 O\n0.075229 0.075229 0.759972 O\n0.759972 0.075229 0.075229 O\n0.924771 0.240028 0.924771 O\n0.924771 0.924771 0.240028 O\n0.240028 0.924771 0.924771 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P",
"density": 2.029883139997308,
"density_atomic": 0.0837095122907602,
"volume": 931.7937456029067,
"volume_molar": 7.194093711933763,
"formula_full": "Li12 P12 H12 O42",
"formula_reduced": "Li2P2H2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -521.40236495,
"energy_per_atom": -6.684645704487179,
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"energy_uncorrected": -492.54836495,
"band_gap": 5.2791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.872000Z",
"spacegroup": 166
},
{
"id": "mp-642831",
"created_at": "2022-09-04T14:42:16.672992Z",
"structure_string": "Rb2 P2 H4 O8\n1.0\n-3.814993 3.814993 3.740314\n3.814993 -3.814993 3.740314\n3.814993 3.814993 -3.740314\nRb P H O\n2 2 4 8\ndirect\n0.750000 0.250000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.125000 0.740133 0.115133 H\n0.625000 0.009867 0.884867 H\n0.259867 0.375000 0.384867 H\n0.990133 0.875000 0.615133 H\n0.276209 0.727503 0.267603 O\n0.973791 0.741395 0.951295 O\n0.459900 0.008605 0.732397 O\n0.790100 0.022497 0.048705 O\n0.272497 0.540100 0.548705 O\n0.977503 0.026209 0.767603 O\n0.991395 0.723791 0.451295 O\n0.258605 0.209900 0.232397 O\n",
"nsites": 16,
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"elements": [
"Rb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb",
"density": 2.782783485643365,
"density_atomic": 0.07347920310555889,
"volume": 217.74868702665012,
"volume_molar": 8.195707772372955,
"formula_full": "Rb2 P2 H4 O8",
"formula_reduced": "RbP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -100.86150923,
"energy_per_atom": -6.303844326875,
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"energy_uncorrected": -95.36550923,
"band_gap": 5.548699999999999,
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"total_magnetization": 4.66e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.048000Z",
"spacegroup": 122
},
{
"id": "mp-862978",
"created_at": "2022-09-04T14:42:16.683204Z",
"structure_string": "Er2 Ag1 Ru1\n1.0\n0.000000 3.479671 3.479671\n3.479671 0.000000 3.479671\n3.479671 3.479671 0.000000\nEr Ag Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
"Er",
"Ag",
"Ru"
],
"chemical_system": "Ag-Er-Ru",
"density": 10.709497614505608,
"density_atomic": 0.04746958604997037,
"volume": 84.26448033040087,
"volume_molar": 12.686314040448135,
"formula_full": "Er2 Ag1 Ru1",
"formula_reduced": "Er2AgRu",
"formula_anonymous": "ABC2",
"energy": -22.82752467,
"energy_per_atom": -5.7068811675,
"energy_above_hull": null,
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"energy_uncorrected": -22.82752467,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:46.183000Z",
"spacegroup": 225
},
{
"id": "mp-753964",
"created_at": "2022-09-04T14:42:16.687767Z",
"structure_string": "Li4 Mn5 Ni1 O12\n1.0\n4.445862 2.561442 0.000000\n-4.445862 2.561442 0.000000\n0.000000 0.096428 10.251625\nLi Mn Ni O\n4 5 1 12\ndirect\n0.333986 0.838689 0.751478 Li\n0.161311 0.666014 0.248522 Li\n0.838689 0.333986 0.751478 Li\n0.666014 0.161311 0.248522 Li\n0.163590 0.836410 0.500000 Mn\n0.337043 0.662957 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.662957 0.337043 0.000000 Mn\n0.836410 0.163590 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.004763 0.642663 0.895554 O\n0.357337 0.995237 0.104446 O\n0.156416 0.519205 0.608396 O\n0.480795 0.843584 0.391604 O\n0.351569 0.351569 0.901875 O\n0.174229 0.174229 0.405917 O\n0.648431 0.648431 0.098125 O\n0.825771 0.825771 0.594083 O\n0.519205 0.156416 0.608396 O\n0.843584 0.480795 0.391604 O\n0.995237 0.357337 0.104446 O\n0.642663 0.004763 0.895554 O\n",
"nsites": 22,
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"elements": [
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"Mn",
"Ni",
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"chemical_system": "Li-Mn-Ni-O",
"density": 3.9338816030701915,
"density_atomic": 0.0942235513904269,
"volume": 233.48727229395428,
"volume_molar": 6.391332815557458,
"formula_full": "Li4 Mn5 Ni1 O12",
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"formula_anonymous": "AB4C5D12",
"energy": -161.21376647,
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"updated_at": "2021-11-28T01:35:44.378000Z",
"spacegroup": 12
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{
"id": "mp-1016661",
"created_at": "2022-09-04T14:42:16.690239Z",
"structure_string": "Mg12 Ga2 Mo2\n1.0\n4.933676 0.000000 0.000000\n0.000000 5.871957 0.000000\n0.000000 0.000000 10.844190\nMg Ga Mo\n12 2 2\ndirect\n0.500000 0.248439 0.421387 Mg\n0.500000 0.751561 0.421387 Mg\n0.000000 0.760110 0.084280 Mg\n0.000000 0.239890 0.084280 Mg\n0.000000 0.000000 0.321031 Mg\n0.000000 0.500000 0.325371 Mg\n0.500000 0.748439 0.921387 Mg\n0.500000 0.251561 0.921387 Mg\n0.000000 0.260110 0.584280 Mg\n0.000000 0.739890 0.584280 Mg\n0.000000 0.500000 0.821031 Mg\n0.000000 0.000000 0.825371 Mg\n0.500000 0.500000 0.168648 Ga\n0.500000 0.000000 0.668648 Ga\n0.500000 0.000000 0.173612 Mo\n0.500000 0.500000 0.673612 Mo\n",
"nsites": 16,
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"volume": 314.1597989280502,
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"formula_full": "Mg12 Ga2 Mo2",
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"energy": -44.5722708,
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"updated_at": "2021-11-28T01:35:43.784000Z",
"spacegroup": 38
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{
"id": "mp-1217091",
"created_at": "2022-09-04T14:42:16.696556Z",
"structure_string": "Ti3 Nb1\n1.0\n1.620722 -2.404651 0.000000\n1.620722 2.404651 0.000000\n0.000000 0.000000 9.069130\nTi Nb\n3 1\ndirect\n0.191556 0.808444 0.000000 Ti\n0.799956 0.200044 0.751978 Ti\n0.799956 0.200044 0.248022 Ti\n0.208533 0.791467 0.500000 Nb\n",
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"volume": 70.68971066216531,
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"formula_full": "Ti3 Nb1",
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"formula_anonymous": "AB3",
"energy": -33.56608627,
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{
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}