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{
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"results": [
{
"id": "mp-1078499",
"created_at": "2022-09-04T14:40:37.253105Z",
"structure_string": "Er3 Co2 Ge4\n1.0\n2.086943 5.280205 0.000000\n-2.086943 5.280205 0.000000\n0.000000 2.418346 7.615283\nEr Co Ge\n3 2 4\ndirect\n0.376439 0.376439 0.692591 Er\n0.623561 0.623561 0.307409 Er\n0.000000 0.000000 0.000000 Er\n0.310008 0.310008 0.370338 Co\n0.689992 0.689992 0.629662 Co\n0.097266 0.097266 0.599698 Ge\n0.902734 0.902734 0.400302 Ge\n0.709524 0.709524 0.920271 Ge\n0.290476 0.290476 0.079729 Ge\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Co-Er-Ge",
"density": 9.005547716505518,
"density_atomic": 0.053624727094887026,
"volume": 167.83302195785208,
"volume_molar": 11.230156471181733,
"formula_full": "Er3 Co2 Ge4",
"formula_reduced": "Er3(CoGe2)2",
"formula_anonymous": "A2B3C4",
"energy": -52.83765697,
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"spacegroup": 12
},
{
"id": "mp-1233578",
"created_at": "2022-09-04T14:40:37.261931Z",
"structure_string": "K2 Mg1 Zn4 P4 H2 O16\n1.0\n-5.325244 0.034063 -0.749186\n3.229522 -8.441135 -1.686514\n-0.742201 0.324190 10.262490\nK Mg Zn P H O\n2 1 4 4 2 16\ndirect\n0.540241 0.687406 0.743033 K\n0.436626 0.298373 0.269554 K\n0.028263 0.551712 0.484050 Mg\n0.193002 0.631566 0.206844 Zn\n0.789999 0.369285 0.785645 Zn\n0.692138 0.912223 0.124770 Zn\n0.295551 0.091543 0.877320 Zn\n0.102926 0.759352 0.959684 P\n0.880915 0.242762 0.044585 P\n0.787685 0.774189 0.369527 P\n0.189080 0.223918 0.636024 P\n0.928081 0.919944 0.586025 H\n0.063545 0.086087 0.420814 H\n0.951974 0.412577 0.139684 O\n0.035095 0.587473 0.871309 O\n0.292472 0.783489 0.095264 O\n0.693199 0.224840 0.911948 O\n0.715883 0.125609 0.120075 O\n0.267169 0.876020 0.884490 O\n0.847715 0.791581 0.993762 O\n0.134862 0.208724 0.010623 O\n0.529468 0.634242 0.299986 O\n0.440963 0.366610 0.710277 O\n0.833108 0.920473 0.311993 O\n0.165289 0.072707 0.686763 O\n0.029352 0.716307 0.363456 O\n0.934323 0.261983 0.642387 O\n0.767077 0.827182 0.526465 O\n0.221499 0.177542 0.479203 O\n",
"nsites": 29,
"nelements": 6,
"elements": [
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"Mg",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-P-Zn",
"density": 2.6859684728245266,
"density_atomic": 0.0628764946364809,
"volume": 461.2216404184565,
"volume_molar": 9.577729793648452,
"formula_full": "K2 Mg1 Zn4 P4 H2 O16",
"formula_reduced": "K2MgZn4P4(HO8)2",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -180.74111163,
"energy_per_atom": -6.232452125172414,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -169.74911163,
"band_gap": 1.0185,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.135000Z",
"spacegroup": 1
},
{
"id": "mp-1189114",
"created_at": "2022-09-04T14:40:37.274103Z",
"structure_string": "Sr4 Sc2 Fe2 P2 O6\n1.0\n4.081757 0.000000 0.000000\n0.000000 4.081757 0.000000\n0.000000 0.000000 16.068628\nSr Sc Fe P O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.808097 Sr\n0.000000 0.500000 0.191903 Sr\n0.500000 0.000000 0.585116 Sr\n0.000000 0.500000 0.414884 Sr\n0.000000 0.500000 0.691790 Sc\n0.500000 0.000000 0.308210 Sc\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.907602 P\n0.500000 0.000000 0.092398 P\n0.500000 0.500000 0.712630 O\n0.000000 0.000000 0.712630 O\n0.000000 0.000000 0.287370 O\n0.500000 0.500000 0.287370 O\n0.000000 0.500000 0.566624 O\n0.500000 0.000000 0.433376 O\n",
"nsites": 16,
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"elements": [
"Sr",
"Sc",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sc-Sr",
"density": 4.4040283543666705,
"density_atomic": 0.0597649958354864,
"volume": 267.7152365917133,
"volume_molar": 10.0763677397,
"formula_full": "Sr4 Sc2 Fe2 P2 O6",
"formula_reduced": "Sr2ScFePO3",
"formula_anonymous": "ABCD2E3",
"energy": -116.52565238,
"energy_per_atom": -7.28285327375,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 7.9089551,
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"updated_at": "2021-11-28T01:35:00.945000Z",
"spacegroup": 129
},
{
"id": "mp-1224809",
"created_at": "2022-09-04T14:40:37.307512Z",
"structure_string": "Ga2 Se3\n1.0\n-1.951902 2.893512 5.916711\n1.951902 -2.893512 5.916711\n1.951902 2.893512 -5.916711\nGa Se\n2 3\ndirect\n0.330091 0.338863 0.991228 Ga\n0.652365 0.661137 0.991228 Ga\n0.596533 0.837298 0.759236 Se\n0.921938 0.162702 0.759236 Se\n0.249074 0.500000 0.749074 Se\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ga",
"Se"
],
"chemical_system": "Ga-Se",
"density": 4.675086780412111,
"density_atomic": 0.037406438389303916,
"volume": 133.6668289015645,
"volume_molar": 16.09920917176115,
"formula_full": "Ga2 Se3",
"formula_reduced": "Ga2Se3",
"formula_anonymous": "A2B3",
"energy": -20.83150652,
"energy_per_atom": -4.166301304,
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"energy_uncorrected": -19.41550652,
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"total_magnetization": 0.0004925,
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"updated_at": "2021-11-28T01:35:04.925000Z",
"spacegroup": 44
},
{
"id": "mp-867788",
"created_at": "2022-09-04T14:40:37.315007Z",
"structure_string": "Ta1 Ga1 Os2\n1.0\n0.000000 3.124402 3.124402\n3.124402 0.000000 3.124402\n3.124402 3.124402 0.000000\nTa Ga Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Os\n0.250000 0.250000 0.250000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Ga",
"Os"
],
"chemical_system": "Ga-Os-Ta",
"density": 17.18057957112691,
"density_atomic": 0.06557363731051258,
"volume": 61.0001238921473,
"volume_molar": 9.183783311398754,
"formula_full": "Ta1 Ga1 Os2",
"formula_reduced": "TaGaOs2",
"formula_anonymous": "ABC2",
"energy": -38.55775729,
"energy_per_atom": -9.6394393225,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -38.55775729,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.350000Z",
"spacegroup": 225
},
{
"id": "mp-759126",
"created_at": "2022-09-04T14:40:37.785834Z",
"structure_string": "Li8 Mn8 P12 O48\n1.0\n8.540052 0.000000 0.000000\n-0.056416 8.594047 0.000000\n-0.234540 -0.021404 12.317173\nLi Mn P O\n8 8 12 48\ndirect\n0.228679 0.771694 0.814124 Li\n0.280985 0.220089 0.320280 Li\n0.283995 0.272318 0.687357 Li\n0.696135 0.735788 0.308322 Li\n0.779051 0.282185 0.821475 Li\n0.780092 0.226513 0.186652 Li\n0.924539 0.918941 0.704872 Li\n0.952786 0.579972 0.282726 Li\n0.251869 0.460063 0.887435 Mn\n0.250300 0.031309 0.114588 Mn\n0.255274 0.959711 0.609768 Mn\n0.257169 0.540368 0.384780 Mn\n0.749679 0.466157 0.616432 Mn\n0.751856 0.040189 0.388121 Mn\n0.743234 0.960223 0.888859 Mn\n0.747696 0.539166 0.105537 Mn\n0.038620 0.252274 0.502772 P\n0.106932 0.393037 0.148055 P\n0.103886 0.102684 0.861025 P\n0.398526 0.603387 0.640003 P\n0.395276 0.894223 0.349048 P\n0.460786 0.752305 0.001254 P\n0.534179 0.246332 0.001837 P\n0.608047 0.105536 0.649344 P\n0.611976 0.396919 0.362694 P\n0.899959 0.609266 0.848869 P\n0.896944 0.897293 0.142174 P\n0.957306 0.745984 0.498235 P\n0.057379 0.645521 0.420813 O\n0.051007 0.855614 0.575375 O\n0.080070 0.600672 0.836849 O\n0.077597 0.899049 0.154050 O\n0.151645 0.070235 0.978438 O\n0.155133 0.438432 0.036426 O\n0.146118 0.159800 0.582871 O\n0.149595 0.342164 0.424086 O\n0.160620 0.265643 0.823991 O\n0.158293 0.225715 0.180841 O\n0.160267 0.977254 0.782050 O\n0.169170 0.511007 0.236305 O\n0.323976 0.484348 0.714763 O\n0.320453 0.011431 0.266336 O\n0.356105 0.722517 0.320547 O\n0.343962 0.769453 0.673990 O\n0.353760 0.659486 0.921606 O\n0.354090 0.844660 0.076931 O\n0.351432 0.572600 0.520594 O\n0.339592 0.945906 0.458669 O\n0.427855 0.098146 0.663656 O\n0.429963 0.398598 0.341715 O\n0.442803 0.353559 0.925531 O\n0.439347 0.140908 0.076067 O\n0.558518 0.649557 0.077684 O\n0.556294 0.854317 0.922193 O\n0.579559 0.603548 0.653490 O\n0.575578 0.908819 0.338465 O\n0.657181 0.061112 0.536990 O\n0.645959 0.420374 0.483834 O\n0.644717 0.156792 0.923081 O\n0.644687 0.337497 0.081127 O\n0.659773 0.274642 0.682119 O\n0.661427 0.232682 0.324589 O\n0.692174 0.990533 0.729538 O\n0.697095 0.518740 0.294344 O\n0.823116 0.490035 0.767446 O\n0.822579 0.015760 0.216959 O\n0.855509 0.780324 0.820862 O\n0.847451 0.728411 0.179079 O\n0.855709 0.653276 0.577434 O\n0.847772 0.833416 0.418411 O\n0.845450 0.560121 0.959302 O\n0.846083 0.924154 0.023523 O\n0.920668 0.105484 0.847403 O\n0.923829 0.403391 0.161682 O\n0.941197 0.356958 0.575581 O\n0.945020 0.143411 0.426702 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.0027202869718015,
"density_atomic": 0.08407063183785614,
"volume": 904.0017701612894,
"volume_molar": 7.16319198315849,
"formula_full": "Li8 Mn8 P12 O48",
"formula_reduced": "Li2Mn2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -578.4614390500001,
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"updated_at": "2021-11-28T01:34:59.069000Z",
"spacegroup": 1
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{
"id": "mp-738",
"created_at": "2022-09-04T14:40:37.242167Z",
"structure_string": "Sb8 Au4\n1.0\n6.790975 0.000000 0.000000\n0.000000 6.790975 0.000000\n0.000000 0.000000 6.790975\nSb Au\n8 4\ndirect\n0.376152 0.123848 0.876152 Sb\n0.123848 0.876152 0.376152 Sb\n0.876152 0.376152 0.123848 Sb\n0.623848 0.623848 0.623848 Sb\n0.376152 0.376152 0.376152 Sb\n0.123848 0.623848 0.876152 Sb\n0.876152 0.123848 0.623848 Sb\n0.623848 0.876152 0.123848 Sb\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 12,
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"elements": [
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],
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"density": 9.342118343538662,
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"volume": 313.18171285765817,
"volume_molar": 15.716869652389327,
"formula_full": "Sb8 Au4",
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"updated_at": "2021-11-28T01:35:06.913000Z",
"spacegroup": 205
},
{
"id": "mp-1100931",
"created_at": "2022-09-04T14:40:37.248145Z",
"structure_string": "V4 Bi8 O22\n1.0\n5.527249 0.000000 -2.340312\n0.000000 5.671160 0.000000\n1.004132 0.000000 15.872262\nV Bi O\n4 8 22\ndirect\n0.080073 0.988227 0.492411 V\n0.000927 0.997496 0.007274 V\n0.500927 0.502504 0.507274 V\n0.580073 0.511773 0.992411 V\n0.128882 0.495583 0.647098 Bi\n0.303821 0.993793 0.824297 Bi\n0.204124 0.480973 0.161383 Bi\n0.278878 0.980190 0.310738 Bi\n0.704124 0.019027 0.661383 Bi\n0.778878 0.519810 0.810738 Bi\n0.628882 0.004417 0.147098 Bi\n0.803821 0.506207 0.324297 Bi\n0.036445 0.235781 0.740319 O\n0.024570 0.758089 0.742846 O\n0.459646 0.288762 0.039330 O\n0.034760 0.238361 0.231314 O\n0.033673 0.710890 0.239716 O\n0.464256 0.499923 0.876766 O\n0.350626 0.241165 0.512431 O\n0.355085 0.771425 0.513920 O\n0.534760 0.261639 0.731314 O\n0.533673 0.789110 0.739716 O\n0.227645 0.003239 0.110179 O\n0.850626 0.258835 0.012431 O\n0.538697 0.499093 0.403763 O\n0.727645 0.496761 0.610179 O\n0.441491 0.743490 0.023614 O\n0.536445 0.264219 0.240319 O\n0.524570 0.741911 0.242846 O\n0.038697 0.000907 0.903763 O\n0.959646 0.211238 0.539330 O\n0.941491 0.756510 0.523614 O\n0.964256 0.000077 0.376766 O\n0.855085 0.728575 0.013920 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 7.2407841933488815,
"density_atomic": 0.06655474043618166,
"volume": 510.857675609179,
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"formula_full": "V4 Bi8 O22",
"formula_reduced": "V2Bi4O11",
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"energy": -241.93867905,
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},
{
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}