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{
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"results": [
{
"id": "mp-863675",
"created_at": "2022-09-04T14:42:05.464112Z",
"structure_string": "Li1 Pm2 Ru1\n1.0\n0.000000 3.547904 3.547904\n3.547904 0.000000 3.547904\n3.547904 3.547904 0.000000\nLi Pm Ru\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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"density": 7.399435631950489,
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"volume": 89.31935451708443,
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"formula_full": "Li1 Pm2 Ru1",
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{
"id": "mp-1224744",
"created_at": "2022-09-04T14:42:04.354132Z",
"structure_string": "Gd6 Si4 Br2 O16\n1.0\n-3.170228 3.497277 9.189911\n3.170228 -3.497277 9.189911\n3.170228 3.497277 -9.189911\nGd Si Br O\n6 4 2 16\ndirect\n0.091597 0.717818 0.634488 Gd\n0.916669 0.282182 0.373778 Gd\n0.591597 0.957109 0.373778 Gd\n0.416669 0.042891 0.634488 Gd\n0.983792 0.619810 0.103602 Gd\n0.483792 0.380190 0.363983 Gd\n0.095383 0.220511 0.116703 Si\n0.896192 0.779489 0.874872 Si\n0.595383 0.478680 0.874872 Si\n0.396192 0.521320 0.116703 Si\n0.246381 0.985286 0.731667 Br\n0.746381 0.014714 0.261094 Br\n0.162907 0.443030 0.255187 O\n0.812157 0.556970 0.719877 O\n0.662907 0.407720 0.719877 O\n0.312157 0.592280 0.255187 O\n0.800400 0.641939 0.215982 O\n0.574042 0.358061 0.158461 O\n0.300400 0.084419 0.158461 O\n0.074042 0.915581 0.215982 O\n0.227126 0.353305 0.771058 O\n0.417753 0.646695 0.873821 O\n0.727126 0.956068 0.873821 O\n0.917753 0.043932 0.771058 O\n0.035141 0.322372 0.292432 O\n0.970060 0.677628 0.712769 O\n0.535141 0.242710 0.712769 O\n0.470060 0.757290 0.292432 O\n",
"nsites": 28,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Gd-O-Si",
"density": 5.99596340054731,
"density_atomic": 0.06870149778891026,
"volume": 407.5602556152675,
"volume_molar": 8.765661526774004,
"formula_full": "Gd6 Si4 Br2 O16",
"formula_reduced": "Gd3Si2BrO8",
"formula_anonymous": "AB2C3D8",
"energy": -288.13750532,
"energy_per_atom": -10.29062519,
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"energy_uncorrected": -276.07750532,
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9957175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.625000Z",
"spacegroup": 46
},
{
"id": "mp-1205500",
"created_at": "2022-09-04T14:42:04.374572Z",
"structure_string": "Sm3 Ag4 Sn4\n1.0\n-2.328109 3.708229 7.754376\n2.328109 -3.708229 7.754376\n2.328109 3.708229 -7.754376\nSm Ag Sn\n3 4 4\ndirect\n0.370884 0.870884 0.500000 Sm\n0.629116 0.129116 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.635833 0.330275 0.305559 Ag\n0.364167 0.669725 0.694441 Ag\n0.024716 0.330275 0.694441 Ag\n0.975284 0.669725 0.305559 Ag\n0.215985 0.215985 0.000000 Sn\n0.784015 0.784015 0.000000 Sn\n0.694201 0.500000 0.194201 Sn\n0.305799 0.500000 0.805799 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Ag",
"Sn"
],
"chemical_system": "Ag-Sm-Sn",
"density": 8.41739942815906,
"density_atomic": 0.04107863297030786,
"volume": 267.77911543334307,
"volume_molar": 14.66003205207164,
"formula_full": "Sm3 Ag4 Sn4",
"formula_reduced": "Sm3(AgSn)4",
"formula_anonymous": "A3B4C4",
"energy": -47.41654733,
"energy_per_atom": -4.310595211818182,
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"energy_uncorrected": -47.41654733,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:36.659000Z",
"spacegroup": 71
},
{
"id": "mp-1042540",
"created_at": "2022-09-04T14:42:04.253997Z",
"structure_string": "Ti4 Zn4 As8 O28\n1.0\n8.592995 0.000000 0.000000\n0.000000 8.416665 0.000000\n0.000000 6.295938 9.022860\nTi Zn As O\n4 4 8 28\ndirect\n0.973952 0.147065 0.715484 Ti\n0.473952 0.852935 0.784516 Ti\n0.026048 0.852935 0.284516 Ti\n0.526048 0.147065 0.215484 Ti\n0.123566 0.658738 0.878206 Zn\n0.623566 0.341262 0.621794 Zn\n0.876434 0.341262 0.121794 Zn\n0.376434 0.658738 0.378206 Zn\n0.773662 0.570078 0.764266 As\n0.273662 0.429922 0.735734 As\n0.226338 0.429922 0.235734 As\n0.726338 0.570078 0.264266 As\n0.695582 0.996271 0.964844 As\n0.195582 0.003729 0.535156 As\n0.304418 0.003729 0.035156 As\n0.804418 0.996271 0.464844 As\n0.675015 0.256167 0.088638 O\n0.175015 0.743833 0.411362 O\n0.324985 0.743833 0.911362 O\n0.824985 0.256167 0.588638 O\n0.613331 0.682362 0.776987 O\n0.113331 0.317638 0.723013 O\n0.386669 0.317638 0.223013 O\n0.886669 0.682362 0.276987 O\n0.910532 0.537533 0.891699 O\n0.410532 0.462467 0.608301 O\n0.089468 0.462467 0.108301 O\n0.589468 0.537533 0.391699 O\n0.847345 0.725168 0.583658 O\n0.347345 0.274832 0.916342 O\n0.152655 0.274832 0.416342 O\n0.652655 0.725168 0.083658 O\n0.922819 0.033750 0.311015 O\n0.422819 0.966250 0.188985 O\n0.077181 0.966250 0.688985 O\n0.577181 0.033750 0.811015 O\n0.768464 0.363955 0.276662 O\n0.268464 0.636045 0.223338 O\n0.231536 0.636045 0.723338 O\n0.731536 0.363955 0.776662 O\n0.618519 0.980725 0.397175 O\n0.118519 0.019275 0.102825 O\n0.381481 0.019275 0.602825 O\n0.881481 0.980725 0.897175 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Zn",
"As",
"O"
],
"chemical_system": "As-O-Ti-Zn",
"density": 3.8180771531102358,
"density_atomic": 0.06742545049429477,
"volume": 652.5725772306569,
"volume_molar": 8.931554354997695,
"formula_full": "Ti4 Zn4 As8 O28",
"formula_reduced": "TiZnAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -306.39897099,
"energy_per_atom": -6.963612977045455,
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"energy_uncorrected": -287.16297099,
"band_gap": 2.7884,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.118000Z",
"spacegroup": 14
},
{
"id": "mp-802225",
"created_at": "2022-09-04T14:42:04.560829Z",
"structure_string": "Li6 Mn2 O1 F11\n1.0\n5.085687 0.000000 0.000000\n-2.515588 4.923272 0.000000\n0.000602 -2.965028 8.249148\nLi Mn O F\n6 2 1 11\ndirect\n0.205331 0.279549 0.064728 Li\n0.052396 0.710358 0.693746 Li\n0.971146 0.276634 0.328245 Li\n0.265540 0.741494 0.402925 Li\n0.755771 0.671918 0.938864 Li\n0.460134 0.297831 0.830021 Li\n0.735691 0.332853 0.567762 Mn\n0.517937 0.678499 0.180018 Mn\n0.787462 0.491460 0.378848 O\n0.284925 0.798079 0.223295 F\n0.778660 0.879053 0.692113 F\n0.687873 0.498169 0.136656 F\n0.712424 0.777417 0.473303 F\n0.242357 0.806093 0.982900 F\n0.318723 0.191232 0.534449 F\n0.777292 0.186494 0.028550 F\n0.330296 0.504194 0.873579 F\n0.151924 0.487619 0.614014 F\n0.214483 0.189203 0.281265 F\n0.722702 0.205535 0.765460 F\n",
"nsites": 20,
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"elements": [
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"O",
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"density": 3.0269556099538746,
"density_atomic": 0.09683167448535994,
"volume": 206.54398580109049,
"volume_molar": 6.219184778128042,
"formula_full": "Li6 Mn2 O1 F11",
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"formula_anonymous": "AB2C6D11",
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"updated_at": "2021-11-28T01:35:37.879000Z",
"spacegroup": 1
},
{
"id": "mp-1207843",
"created_at": "2022-09-04T14:42:04.375571Z",
"structure_string": "V7 S8\n1.0\n3.191309 -5.527510 0.000000\n3.191309 5.527510 0.000000\n0.000000 0.000000 6.049679\nV S\n7 8\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.164140 0.328281 0.746959 S\n0.671719 0.835860 0.746959 S\n0.328281 0.164140 0.253041 S\n0.164140 0.835860 0.746959 S\n0.835860 0.671719 0.253041 S\n0.835860 0.164140 0.253041 S\n0.333333 0.666667 0.249121 S\n0.666667 0.333333 0.750879 S\n",
"nsites": 15,
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"elements": [
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"S"
],
"chemical_system": "S-V",
"density": 4.770096119742724,
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"volume": 213.43258329301142,
"volume_molar": 8.56880706240626,
"formula_full": "V7 S8",
"formula_reduced": "V7S8",
"formula_anonymous": "A7B8",
"energy": -114.18925317,
"energy_per_atom": -7.612616878,
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"updated_at": "2021-11-28T01:35:35.202000Z",
"spacegroup": 164
},
{
"id": "mp-1217324",
"created_at": "2022-09-04T14:42:04.577356Z",
"structure_string": "Th2 Ge3\n1.0\n-2.140835 -3.708006 0.000000\n-2.140272 3.707681 0.000000\n0.000000 0.000000 -7.932702\nTh Ge\n2 3\ndirect\n0.999969 0.000008 0.014395 Th\n0.999969 0.000008 0.485605 Th\n0.333292 0.666813 0.750000 Ge\n0.666627 0.333300 0.250000 Ge\n0.666644 0.333172 0.750000 Ge\n",
"nsites": 5,
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"density": 8.993575527998019,
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"volume": 125.92113081210907,
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"formula_full": "Th2 Ge3",
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"formula_anonymous": "A2B3",
"energy": -31.31794787,
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"updated_at": "2021-11-28T01:35:34.364000Z",
"spacegroup": 187
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{
"id": "mp-1187099",
"created_at": "2022-09-04T14:42:04.579091Z",
"structure_string": "Sr2 Tl1 Hg1\n1.0\n0.000000 4.061176 4.061176\n4.061176 0.000000 4.061176\n4.061176 4.061176 0.000000\nSr Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"volume": 133.96317397414808,
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"formula_full": "Sr2 Tl1 Hg1",
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"formula_anonymous": "ABC2",
"energy": -7.99304176,
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"updated_at": "2021-11-28T01:35:43.842000Z",
"spacegroup": 225
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{
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