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{
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"results": [
{
"id": "mp-20054",
"created_at": "2022-09-04T14:47:30.003697Z",
"structure_string": "Tb4 Ge8 Pt4\n1.0\n-2.178089 4.390025 8.244809\n2.178089 -4.390025 8.244809\n2.178089 4.390025 -8.244809\nTb Ge Pt\n4 8 4\ndirect\n0.701773 0.701773 0.000000 Tb\n0.261483 0.500000 0.761483 Tb\n0.298227 0.298227 0.000000 Tb\n0.738517 0.500000 0.238517 Tb\n0.049775 0.699729 0.350046 Ge\n0.950225 0.300271 0.649954 Ge\n0.650317 0.300271 0.350046 Ge\n0.349683 0.699729 0.649954 Ge\n0.574070 0.074070 0.500000 Ge\n0.926362 0.926362 0.000000 Ge\n0.073638 0.073638 0.000000 Ge\n0.425930 0.925930 0.500000 Ge\n0.602437 0.851795 0.750641 Pt\n0.397563 0.148205 0.249359 Pt\n0.898846 0.148205 0.750641 Pt\n0.101154 0.851795 0.249359 Pt\n",
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{
"id": "mp-998749",
"created_at": "2022-09-04T14:47:30.026564Z",
"structure_string": "K1 Ca1 Br3\n1.0\n4.041770 4.049779 0.000000\n-4.041770 4.049779 0.000000\n0.000000 0.014344 5.716289\nK Ca Br\n1 1 3\ndirect\n0.997533 0.997533 0.000082 K\n0.494794 0.494794 0.483119 Ca\n0.495556 0.997731 0.484841 Br\n0.507937 0.507937 0.983841 Br\n0.997731 0.495556 0.484841 Br\n",
"nsites": 5,
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"elements": [
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"Ca",
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"volume": 187.1315837363699,
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"formula_full": "K1 Ca1 Br3",
"formula_reduced": "KCaBr3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:38:15.209000Z",
"spacegroup": 8
},
{
"id": "mp-1112645",
"created_at": "2022-09-04T14:47:30.091028Z",
"structure_string": "Cs3 Y1 Br6\n1.0\n0.000000 6.227751 6.227751\n6.227751 0.000000 6.227751\n6.227751 6.227751 0.000000\nCs Y Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Y\n0.775060 0.224940 0.224940 Br\n0.224940 0.224940 0.775060 Br\n0.224940 0.775060 0.775060 Br\n0.224940 0.775060 0.224940 Br\n0.775060 0.224940 0.775060 Br\n0.775060 0.775060 0.224940 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Y",
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],
"chemical_system": "Br-Cs-Y",
"density": 3.324088720501526,
"density_atomic": 0.020700283050090796,
"volume": 483.08518177272646,
"volume_molar": 29.092069637055452,
"formula_full": "Cs3 Y1 Br6",
"formula_reduced": "Cs3YBr6",
"formula_anonymous": "AB3C6",
"energy": -40.60206342,
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"updated_at": "2021-11-28T01:38:08.383000Z",
"spacegroup": 225
},
{
"id": "mp-765512",
"created_at": "2022-09-04T14:47:29.926133Z",
"structure_string": "Li8 Cu4 F20\n1.0\n5.360895 0.000000 0.000000\n0.000000 7.167570 0.000000\n0.000000 0.000000 9.495174\nLi Cu F\n8 4 20\ndirect\n0.750000 0.049365 0.728804 Li\n0.750000 0.101060 0.431462 Li\n0.250000 0.398940 0.931462 Li\n0.250000 0.450635 0.228804 Li\n0.750000 0.549365 0.771196 Li\n0.750000 0.601060 0.068538 Li\n0.250000 0.898940 0.568538 Li\n0.250000 0.950635 0.271196 Li\n0.750000 0.182322 0.048969 Cu\n0.250000 0.317678 0.548969 Cu\n0.750000 0.682322 0.451031 Cu\n0.250000 0.817678 0.951031 Cu\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.750000 0.097019 0.232581 F\n0.994616 0.134955 0.588356 F\n0.505384 0.134955 0.588356 F\n0.250000 0.236481 0.358198 F\n0.750000 0.263519 0.858198 F\n0.005384 0.365045 0.088356 F\n0.494616 0.365045 0.088356 F\n0.250000 0.402981 0.732581 F\n0.500000 0.500000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.750000 0.597019 0.267419 F\n0.505384 0.634955 0.911644 F\n0.994616 0.634955 0.911644 F\n0.250000 0.736481 0.141802 F\n0.750000 0.763519 0.641802 F\n0.005384 0.865045 0.411644 F\n0.494616 0.865045 0.411644 F\n0.250000 0.902981 0.767419 F\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Cu-F-Li",
"density": 3.1389514465940644,
"density_atomic": 0.08770771698212869,
"volume": 364.84816959173975,
"volume_molar": 6.866146979093152,
"formula_full": "Li8 Cu4 F20",
"formula_reduced": "Li2CuF5",
"formula_anonymous": "AB2C5",
"energy": -146.26833339,
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"updated_at": "2021-11-28T01:38:11.829000Z",
"spacegroup": 62
},
{
"id": "mp-676512",
"created_at": "2022-09-04T14:47:29.928717Z",
"structure_string": "Na3 Al1 F6\n1.0\n4.886560 -2.797257 0.000000\n4.886560 2.797257 0.000000\n3.285302 0.000000 4.572736\nNa Al F\n3 1 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.251219 0.251219 0.251219 Na\n0.748781 0.748781 0.748781 Na\n0.500000 0.500000 0.500000 Al\n0.815585 0.285592 0.626595 F\n0.714408 0.373405 0.184415 F\n0.373405 0.184415 0.714408 F\n0.626595 0.815585 0.285592 F\n0.285592 0.626595 0.815585 F\n0.184415 0.714408 0.373405 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Al-F-Na",
"density": 2.7887217192883984,
"density_atomic": 0.07999415783567539,
"volume": 125.00912904842471,
"volume_molar": 7.528225714146186,
"formula_full": "Na3 Al1 F6",
"formula_reduced": "Na3AlF6",
"formula_anonymous": "AB3C6",
"energy": -53.00250765999999,
"energy_per_atom": -5.300250766,
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"updated_at": "2021-11-28T01:38:13.956000Z",
"spacegroup": 148
},
{
"id": "mp-755610",
"created_at": "2022-09-04T14:47:29.933029Z",
"structure_string": "Ba6 Hf1 O8\n1.0\n0.000000 5.441626 5.441626\n5.441626 0.000000 5.441626\n5.441626 5.441626 0.000000\nBa Hf O\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Hf\n0.801549 0.198451 0.198451 O\n0.250000 0.250000 0.250000 O\n0.198451 0.801549 0.198451 O\n0.198451 0.198451 0.801549 O\n0.801549 0.801549 0.198451 O\n0.801549 0.198451 0.801549 O\n0.750000 0.750000 0.750000 O\n0.198451 0.801549 0.801549 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Ba-Hf-O",
"density": 5.824830811767869,
"density_atomic": 0.04654523147623352,
"volume": 322.2671694663106,
"volume_molar": 12.938255045685976,
"formula_full": "Ba6 Hf1 O8",
"formula_reduced": "Ba6HfO8",
"formula_anonymous": "AB6C8",
"energy": -107.44225796,
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"updated_at": "2021-11-28T01:38:13.545000Z",
"spacegroup": 225
},
{
"id": "mp-29741",
"created_at": "2022-09-04T14:47:29.946697Z",
"structure_string": "Tl4 Cd6 Sb6\n1.0\n2.491442 8.797913 0.000000\n-2.491442 8.797913 0.000000\n0.000000 4.542643 11.245753\nTl Cd Sb\n4 6 6\ndirect\n0.688277 0.688277 0.612190 Tl\n0.311723 0.311723 0.387810 Tl\n0.177757 0.177757 0.110825 Tl\n0.822243 0.822243 0.889175 Tl\n0.606491 0.606491 0.928178 Cd\n0.393509 0.393509 0.071822 Cd\n0.946369 0.946369 0.272581 Cd\n0.053631 0.053631 0.727419 Cd\n0.632966 0.632966 0.339968 Cd\n0.367034 0.367034 0.660032 Cd\n0.807685 0.807685 0.185962 Sb\n0.192315 0.192315 0.814038 Sb\n0.466872 0.466872 0.815289 Sb\n0.533128 0.533128 0.184711 Sb\n0.086912 0.086912 0.472100 Sb\n0.913088 0.913088 0.527900 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.486062601034607,
"density_atomic": 0.032454207014818985,
"volume": 493.0023399645601,
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"formula_full": "Tl4 Cd6 Sb6",
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"updated_at": "2021-11-28T01:38:10.875000Z",
"spacegroup": 12
},
{
"id": "mp-755107",
"created_at": "2022-09-04T14:47:30.096148Z",
"structure_string": "Dy4 Ti2 O10\n1.0\n2.641989 5.902800 0.000000\n-2.641989 5.902800 0.000000\n0.000000 3.078598 6.895130\nDy Ti O\n4 2 10\ndirect\n0.651979 0.627612 0.741863 Dy\n0.627612 0.651979 0.241863 Dy\n0.372388 0.348021 0.758137 Dy\n0.348021 0.372388 0.258137 Dy\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.978756 0.684995 0.639806 O\n0.684995 0.978756 0.139806 O\n0.388732 0.754511 0.541147 O\n0.835148 0.164852 0.750000 O\n0.245489 0.611268 0.958853 O\n0.754511 0.388732 0.041147 O\n0.164852 0.835148 0.250000 O\n0.611268 0.245489 0.458853 O\n0.315005 0.021244 0.860194 O\n0.021244 0.315005 0.360194 O\n",
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"volume": 215.06093424276202,
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"formula_full": "Dy4 Ti2 O10",
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"spacegroup": 15
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{
"id": "mp-639278",
"created_at": "2022-09-04T14:47:30.135727Z",
"structure_string": "Ba4 Zn4 Se8 O24\n1.0\n13.729211 0.000000 0.000000\n0.000000 5.939925 0.000000\n0.000000 0.907605 8.718376\nBa Zn Se O\n4 4 8 24\ndirect\n0.297295 0.275654 0.767584 Ba\n0.202705 0.275654 0.267584 Ba\n0.702705 0.724346 0.232416 Ba\n0.797295 0.724346 0.732416 Ba\n0.636030 0.170984 0.541923 Zn\n0.363970 0.829016 0.458077 Zn\n0.136030 0.829016 0.958077 Zn\n0.863970 0.170984 0.041923 Zn\n0.490618 0.226343 0.253923 Se\n0.990618 0.773657 0.246077 Se\n0.356562 0.733994 0.089174 Se\n0.009382 0.226343 0.753923 Se\n0.643438 0.266006 0.910826 Se\n0.856562 0.266006 0.410826 Se\n0.509382 0.773657 0.746077 Se\n0.143438 0.733994 0.589174 Se\n0.668454 0.339816 0.717448 O\n0.807758 0.501762 0.477955 O\n0.192242 0.498238 0.522045 O\n0.574118 0.352848 0.370050 O\n0.425882 0.647152 0.629950 O\n0.074118 0.647152 0.129950 O\n0.331546 0.660184 0.282552 O\n0.391855 0.147557 0.374744 O\n0.925882 0.352848 0.870050 O\n0.958855 0.972335 0.731931 O\n0.608145 0.852443 0.625256 O\n0.692242 0.501762 0.977955 O\n0.541145 0.972335 0.231931 O\n0.768166 0.056908 0.462883 O\n0.831546 0.339816 0.217448 O\n0.041145 0.027665 0.268069 O\n0.307758 0.498238 0.022045 O\n0.891855 0.852443 0.125256 O\n0.731834 0.056908 0.962883 O\n0.231834 0.943092 0.537117 O\n0.268166 0.943092 0.037117 O\n0.458855 0.027665 0.768069 O\n0.108145 0.147557 0.874744 O\n0.168454 0.660184 0.782552 O\n",
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"volume": 710.9877794353596,
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"formula_full": "Ba4 Zn4 Se8 O24",
"formula_reduced": "BaZn(SeO3)2",
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{
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"structure_string": "Th1 Si2\n1.0\n2.062339 -3.572077 0.000000\n2.062339 3.572077 0.000000\n0.000000 0.000000 4.168382\nTh Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
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"spacegroup": 191
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{
"id": "mp-862261",
"created_at": "2022-09-04T14:47:30.048336Z",
"structure_string": "Sc2 Zn1 Ru1\n1.0\n0.000000 3.274815 3.274815\n3.274815 0.000000 3.274815\n3.274815 3.274815 0.000000\nSc Zn Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ru\n",
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{
"id": "mp-1094335",
"created_at": "2022-09-04T14:47:30.056967Z",
"structure_string": "Sr4 Mg2\n1.0\n2.088739 -9.851046 0.000000\n2.088739 9.851046 0.000000\n0.000000 0.000000 6.456338\nSr Mg\n4 2\ndirect\n0.632224 0.367776 0.250000 Sr\n0.932393 0.067607 0.250000 Sr\n0.067607 0.932393 0.750000 Sr\n0.367776 0.632224 0.750000 Sr\n0.278097 0.721903 0.250000 Mg\n0.721903 0.278097 0.750000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.494233836112143,
"density_atomic": 0.022582315650023155,
"volume": 265.6946299479189,
"volume_molar": 26.667507678707985,
"formula_full": "Sr4 Mg2",
"formula_reduced": "Sr2Mg",
"formula_anonymous": "AB2",
"energy": -9.31332467,
"energy_per_atom": -1.5522207783333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.31332467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0234834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.719000Z",
"spacegroup": 63
}
]
}