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{
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"results": [
{
"id": "mp-651997",
"created_at": "2022-09-04T14:48:08.668324Z",
"structure_string": "Fe12 Ge8 O32\n1.0\n8.471589 0.000000 0.000000\n0.000000 8.627237 0.000000\n0.000000 4.337333 8.272970\nFe Ge O\n12 8 32\ndirect\n0.883442 0.657400 0.636905 Fe\n0.359297 0.928151 0.109884 Fe\n0.114860 0.194892 0.127056 Fe\n0.383442 0.342600 0.863095 Fe\n0.116558 0.342600 0.363095 Fe\n0.640703 0.071849 0.890116 Fe\n0.614860 0.805108 0.372944 Fe\n0.140703 0.928151 0.609884 Fe\n0.616558 0.657400 0.136905 Fe\n0.885140 0.805108 0.872944 Fe\n0.385140 0.194892 0.627056 Fe\n0.859297 0.071849 0.390116 Fe\n0.248347 0.629330 0.988286 Ge\n0.748347 0.370670 0.511714 Ge\n0.751653 0.370670 0.011714 Ge\n0.251653 0.629330 0.488286 Ge\n0.480288 0.219988 0.266601 Ge\n0.519712 0.780012 0.733399 Ge\n0.980288 0.780012 0.233399 Ge\n0.019712 0.219988 0.766601 Ge\n0.621907 0.051856 0.364551 O\n0.650894 0.565996 0.385082 O\n0.849106 0.565996 0.885082 O\n0.878093 0.051856 0.864551 O\n0.108731 0.591600 0.360170 O\n0.627075 0.707169 0.615288 O\n0.902769 0.912970 0.627145 O\n0.097231 0.087030 0.372855 O\n0.119293 0.796902 0.860127 O\n0.349106 0.434004 0.614918 O\n0.880707 0.203098 0.139873 O\n0.608731 0.408400 0.139830 O\n0.372925 0.292831 0.384712 O\n0.872925 0.707169 0.115288 O\n0.368730 0.702976 0.098483 O\n0.131270 0.702976 0.598483 O\n0.402769 0.087030 0.872855 O\n0.631270 0.297024 0.901517 O\n0.380707 0.796902 0.360127 O\n0.378093 0.948144 0.635449 O\n0.139643 0.172940 0.631841 O\n0.639643 0.827060 0.868159 O\n0.868730 0.297024 0.401517 O\n0.860357 0.827060 0.368159 O\n0.121907 0.948144 0.135449 O\n0.150894 0.434004 0.114918 O\n0.619293 0.203098 0.639873 O\n0.891269 0.408400 0.639830 O\n0.127075 0.292831 0.884712 O\n0.360357 0.172940 0.131841 O\n0.597231 0.912970 0.127145 O\n0.391269 0.591600 0.860170 O\n",
"nsites": 52,
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"elements": [
"Fe",
"Ge",
"O"
],
"chemical_system": "Fe-Ge-O",
"density": 4.84242237910542,
"density_atomic": 0.08600135376938188,
"volume": 604.6416448215608,
"volume_molar": 7.002379027833393,
"formula_full": "Fe12 Ge8 O32",
"formula_reduced": "Fe3(GeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -394.03009246,
"energy_per_atom": -7.577501778076923,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.344000Z",
"spacegroup": 14
},
{
"id": "mp-1190190",
"created_at": "2022-09-04T14:48:08.582828Z",
"structure_string": "Yb8 Br16\n1.0\n7.051217 0.000000 0.000000\n0.000000 7.286318 0.000000\n0.000000 0.000000 13.809225\nYb Br\n8 16\ndirect\n0.774034 0.547784 0.611779 Yb\n0.225966 0.952216 0.111779 Yb\n0.725966 0.047784 0.388221 Yb\n0.274034 0.452216 0.888221 Yb\n0.225966 0.452216 0.388221 Yb\n0.774034 0.047784 0.888221 Yb\n0.274034 0.952216 0.611779 Yb\n0.725966 0.547784 0.111779 Yb\n0.650205 0.884246 0.706638 Br\n0.349795 0.615754 0.206638 Br\n0.849795 0.384246 0.293362 Br\n0.150205 0.115754 0.793362 Br\n0.349795 0.115754 0.293362 Br\n0.650205 0.384246 0.793362 Br\n0.150205 0.615754 0.706638 Br\n0.849795 0.884246 0.206638 Br\n0.501306 0.736419 0.470794 Br\n0.498694 0.763581 0.970794 Br\n0.998694 0.236419 0.529206 Br\n0.001306 0.263581 0.029206 Br\n0.498694 0.263581 0.529206 Br\n0.501306 0.236419 0.029206 Br\n0.001306 0.763581 0.470794 Br\n0.998694 0.736419 0.970794 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Yb",
"Br"
],
"chemical_system": "Br-Yb",
"density": 6.232230805660363,
"density_atomic": 0.033827486877011384,
"volume": 709.4822056175274,
"volume_molar": 17.802507120600055,
"formula_full": "Yb8 Br16",
"formula_reduced": "YbBr2",
"formula_anonymous": "AB2",
"energy": -96.92449655,
"energy_per_atom": -4.038520689583334,
"energy_above_hull": null,
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"energy_uncorrected": -88.38049655,
"band_gap": 4.362299999999999,
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"total_magnetization": 0.0045244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.424000Z",
"spacegroup": 61
},
{
"id": "mp-1191778",
"created_at": "2022-09-04T14:48:08.584179Z",
"structure_string": "Al18 Fe4\n1.0\n0.103493 0.000000 -6.109242\n0.000000 -6.308299 0.000000\n-8.656802 0.000000 0.638883\nAl Fe\n18 4\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.583757 0.453214 0.231659 Al\n0.416243 0.953214 0.268341 Al\n0.416243 0.546786 0.768341 Al\n0.583757 0.046786 0.731659 Al\n0.920912 0.801018 0.272931 Al\n0.079088 0.301018 0.227069 Al\n0.079088 0.198982 0.727069 Al\n0.920912 0.698982 0.772931 Al\n0.609535 0.686883 0.503935 Al\n0.390465 0.186883 0.996065 Al\n0.390465 0.313117 0.496065 Al\n0.609535 0.813117 0.003935 Al\n0.780323 0.117834 0.453890 Al\n0.219677 0.617834 0.046110 Al\n0.219677 0.882166 0.546110 Al\n0.780323 0.382166 0.953890 Al\n0.736403 0.117928 0.165433 Fe\n0.263597 0.617928 0.334567 Fe\n0.263597 0.882072 0.834567 Fe\n0.736403 0.382072 0.665433 Fe\n",
"nsites": 22,
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"elements": [
"Al",
"Fe"
],
"chemical_system": "Al-Fe",
"density": 3.533546156445344,
"density_atomic": 0.06602507489815491,
"volume": 333.2067405290409,
"volume_molar": 9.120990425666733,
"formula_full": "Al18 Fe4",
"formula_reduced": "Al9Fe2",
"formula_anonymous": "A2B9",
"energy": -106.46178839,
"energy_per_atom": -4.839172199545454,
"energy_above_hull": null,
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"energy_uncorrected": -106.46178839,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.7568743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.430000Z",
"spacegroup": 14
},
{
"id": "mp-1110924",
"created_at": "2022-09-04T14:48:08.593838Z",
"structure_string": "K3 Sb1 Br6\n1.0\n0.000000 5.933807 5.933807\n5.933807 0.000000 5.933807\n5.933807 5.933807 0.000000\nK Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.763534 0.236466 0.236466 Br\n0.236466 0.236466 0.763534 Br\n0.236466 0.763534 0.763534 Br\n0.236466 0.763534 0.236466 Br\n0.763534 0.236466 0.763534 Br\n0.763534 0.763534 0.236466 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Sb",
"Br"
],
"chemical_system": "Br-K-Sb",
"density": 2.8551759092173583,
"density_atomic": 0.023931490856321437,
"volume": 417.859466425951,
"volume_molar": 25.16408524715571,
"formula_full": "K3 Sb1 Br6",
"formula_reduced": "K3SbBr6",
"formula_anonymous": "AB3C6",
"energy": -32.93720917,
"energy_per_atom": -3.2937209170000004,
"energy_above_hull": null,
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"energy_uncorrected": -29.733209169999995,
"band_gap": 2.96,
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"total_magnetization": 0.0010463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.475000Z",
"spacegroup": 225
},
{
"id": "mp-1020609",
"created_at": "2022-09-04T14:48:08.596871Z",
"structure_string": "Zn8 Si4 O16\n1.0\n4.849697 0.000000 0.000000\n0.000000 6.099106 0.000000\n0.000000 0.000000 10.437847\nZn Si O\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.485002 0.750000 0.779961 Zn\n0.014998 0.750000 0.279961 Zn\n0.514998 0.250000 0.220039 Zn\n0.985002 0.250000 0.720039 Zn\n0.926001 0.750000 0.596060 Si\n0.573999 0.750000 0.096060 Si\n0.073999 0.250000 0.403940 Si\n0.426001 0.250000 0.903940 Si\n0.263886 0.750000 0.593675 O\n0.236114 0.750000 0.093675 O\n0.736114 0.250000 0.406325 O\n0.763886 0.250000 0.906325 O\n0.716133 0.750000 0.948985 O\n0.783867 0.750000 0.448985 O\n0.283867 0.250000 0.051015 O\n0.216133 0.250000 0.551015 O\n0.779833 0.966264 0.664394 O\n0.720167 0.533736 0.164394 O\n0.220167 0.466264 0.335606 O\n0.279833 0.033736 0.835606 O\n0.220167 0.033736 0.335606 O\n0.279833 0.466264 0.835606 O\n0.779833 0.533736 0.664394 O\n0.720167 0.966264 0.164394 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 4.79545242822357,
"density_atomic": 0.09069144422543561,
"volume": 308.73915658900745,
"volume_molar": 6.640252353938158,
"formula_full": "Zn8 Si4 O16",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
"energy": -177.13223832999998,
"energy_per_atom": -6.326151368928571,
"energy_above_hull": null,
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"band_gap": 2.5428,
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"updated_at": "2021-11-28T01:38:33.081000Z",
"spacegroup": 62
},
{
"id": "mp-1073903",
"created_at": "2022-09-04T14:48:08.600238Z",
"structure_string": "Mg12 Si10\n1.0\n4.192658 0.000000 0.000000\n-0.059827 7.075245 0.000000\n-0.019690 -1.994570 14.198369\nMg Si\n12 10\ndirect\n0.407663 0.614483 0.050294 Mg\n0.425702 0.233009 0.455802 Mg\n0.907919 0.708883 0.711938 Mg\n0.414920 0.032494 0.219280 Mg\n0.419547 0.536495 0.290816 Mg\n0.395967 0.459215 0.802819 Mg\n0.937889 0.986122 0.550553 Mg\n0.916675 0.549754 0.480743 Mg\n0.912149 0.357071 0.154021 Mg\n0.415588 0.923974 0.877422 Mg\n0.905996 0.307909 0.940122 Mg\n0.910637 0.948802 0.046737 Mg\n0.418867 0.836151 0.425966 Si\n0.416372 0.720703 0.581444 Si\n0.907915 0.667169 0.901660 Si\n0.907154 0.740397 0.189355 Si\n0.919283 0.267698 0.329709 Si\n0.734224 0.321766 0.644414 Si\n0.951432 0.130833 0.765145 Si\n0.917930 0.925074 0.345804 Si\n0.412293 0.204031 0.045694 Si\n0.447410 0.024274 0.686738 Si\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.257182046987149,
"density_atomic": 0.05223400195229443,
"volume": 421.18159010854095,
"volume_molar": 11.529158277973897,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -72.35310507000001,
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"updated_at": "2021-11-28T01:38:26.938000Z",
"spacegroup": 1
},
{
"id": "mp-567334",
"created_at": "2022-09-04T14:48:08.603928Z",
"structure_string": "Ag8 B48 Cl48\n1.0\n12.608983 0.000000 0.000000\n0.000000 12.608983 0.000000\n0.000000 0.000000 12.608983\nAg B Cl\n8 48 48\ndirect\n0.632898 0.632898 0.632898 Ag\n0.632898 0.867102 0.132898 Ag\n0.132898 0.867102 0.367102 Ag\n0.867102 0.367102 0.132898 Ag\n0.367102 0.367102 0.367102 Ag\n0.132898 0.632898 0.867102 Ag\n0.867102 0.132898 0.632898 Ag\n0.367102 0.132898 0.867102 Ag\n0.906915 0.071880 0.065259 B\n0.129483 0.472852 0.530420 B\n0.428120 0.565259 0.906915 B\n0.071880 0.065259 0.906915 B\n0.406915 0.071880 0.434741 B\n0.593085 0.928120 0.565259 B\n0.027148 0.030420 0.129483 B\n0.030420 0.129483 0.027148 B\n0.571880 0.065259 0.593085 B\n0.472852 0.530420 0.129483 B\n0.928120 0.565259 0.593085 B\n0.428120 0.934741 0.406915 B\n0.469580 0.629483 0.027148 B\n0.469580 0.870517 0.527148 B\n0.934741 0.406915 0.428120 B\n0.093085 0.928120 0.934741 B\n0.065259 0.593085 0.571880 B\n0.071880 0.434741 0.406915 B\n0.093085 0.571880 0.434741 B\n0.629483 0.027148 0.469580 B\n0.530420 0.370517 0.972852 B\n0.065259 0.906915 0.071880 B\n0.527148 0.030420 0.370517 B\n0.906915 0.428120 0.565259 B\n0.030420 0.370517 0.527148 B\n0.928120 0.934741 0.093085 B\n0.629483 0.472852 0.969580 B\n0.972852 0.530420 0.370517 B\n0.870517 0.527148 0.469580 B\n0.406915 0.428120 0.934741 B\n0.027148 0.469580 0.629483 B\n0.593085 0.571880 0.065259 B\n0.565259 0.593085 0.928120 B\n0.434741 0.406915 0.071880 B\n0.565259 0.906915 0.428120 B\n0.972852 0.969580 0.870517 B\n0.370517 0.527148 0.030420 B\n0.969580 0.629483 0.472852 B\n0.527148 0.469580 0.870517 B\n0.434741 0.093085 0.571880 B\n0.969580 0.870517 0.972852 B\n0.129483 0.027148 0.030420 B\n0.870517 0.972852 0.969580 B\n0.571880 0.434741 0.093085 B\n0.934741 0.093085 0.928120 B\n0.370517 0.972852 0.530420 B\n0.530420 0.129483 0.472852 B\n0.472852 0.969580 0.629483 B\n0.806571 0.147562 0.131281 Cl\n0.732595 0.553335 0.443046 Cl\n0.647562 0.368719 0.193429 Cl\n0.056954 0.232595 0.553335 Cl\n0.946665 0.556954 0.232595 Cl\n0.553335 0.443046 0.732595 Cl\n0.556954 0.232595 0.946665 Cl\n0.056954 0.267405 0.053335 Cl\n0.443046 0.732595 0.553335 Cl\n0.943046 0.767405 0.446665 Cl\n0.193429 0.647562 0.368719 Cl\n0.852438 0.868719 0.193429 Cl\n0.446665 0.556954 0.267405 Cl\n0.053335 0.443046 0.767405 Cl\n0.446665 0.943046 0.767405 Cl\n0.946665 0.943046 0.732595 Cl\n0.368719 0.306571 0.147562 Cl\n0.131281 0.693429 0.647562 Cl\n0.131281 0.806571 0.147562 Cl\n0.631281 0.693429 0.852438 Cl\n0.352438 0.631281 0.806571 Cl\n0.306571 0.147562 0.368719 Cl\n0.232595 0.946665 0.556954 Cl\n0.693429 0.647562 0.131281 Cl\n0.147562 0.368719 0.306571 Cl\n0.352438 0.868719 0.306571 Cl\n0.443046 0.767405 0.053335 Cl\n0.852438 0.631281 0.693429 Cl\n0.553335 0.056954 0.232595 Cl\n0.647562 0.131281 0.693429 Cl\n0.868719 0.193429 0.852438 Cl\n0.267405 0.053335 0.056954 Cl\n0.306571 0.352438 0.868719 Cl\n0.193429 0.852438 0.868719 Cl\n0.693429 0.852438 0.631281 Cl\n0.267405 0.446665 0.556954 Cl\n0.631281 0.806571 0.352438 Cl\n0.868719 0.306571 0.352438 Cl\n0.368719 0.193429 0.647562 Cl\n0.943046 0.732595 0.946665 Cl\n0.053335 0.056954 0.267405 Cl\n0.806571 0.352438 0.631281 Cl\n0.147562 0.131281 0.806571 Cl\n0.767405 0.053335 0.443046 Cl\n0.767405 0.446665 0.943046 Cl\n0.556954 0.267405 0.446665 Cl\n0.232595 0.553335 0.056954 Cl\n0.732595 0.946665 0.943046 Cl\n",
"nsites": 104,
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"elements": [
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"B",
"Cl"
],
"chemical_system": "Ag-B-Cl",
"density": 2.5542854862403708,
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"volume": 2004.657474209001,
"volume_molar": 11.608009120454494,
"formula_full": "Ag8 B48 Cl48",
"formula_reduced": "Ag(BCl)6",
"formula_anonymous": "AB6C6",
"energy": -531.17880507,
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"band_gap": 2.6955,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:38:27.297000Z",
"spacegroup": 205
},
{
"id": "mp-1218000",
"created_at": "2022-09-04T14:48:08.610733Z",
"structure_string": "Ta4 C3\n1.0\n10.294196 -1.567567 0.000000\n10.294196 1.567567 0.000000\n10.055492 0.000000 2.704592\nTa C\n4 3\ndirect\n0.626581 0.626581 0.626581 Ta\n0.375318 0.375318 0.375318 Ta\n0.790403 0.790403 0.790403 Ta\n0.205680 0.205680 0.205680 Ta\n0.497497 0.497497 0.497497 C\n0.004063 0.004063 0.004063 C\n0.915458 0.915458 0.915458 C\n",
"nsites": 7,
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"elements": [
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"C"
],
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"density": 14.454783374784435,
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"volume": 87.28714723850014,
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