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{
"id": "mp-755923",
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{
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"formula_full": "H20 Cl4 O24",
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{
"id": "mp-1182377",
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"structure_string": "Ba4 Cu2 O12\n1.0\n6.705313 0.000000 0.000000\n0.000000 5.333542 0.000000\n0.000000 5.282626 8.725606\nBa Cu O\n4 2 12\ndirect\n0.432587 0.210570 0.261812 Ba\n0.932587 0.789430 0.238188 Ba\n0.567413 0.789430 0.738188 Ba\n0.067413 0.210570 0.761812 Ba\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.175524 0.739214 0.489236 O\n0.675524 0.260786 0.010764 O\n0.824476 0.260786 0.510764 O\n0.324476 0.739214 0.989236 O\n0.750924 0.894302 0.465483 O\n0.250924 0.105698 0.034517 O\n0.249076 0.105698 0.534517 O\n0.749076 0.894302 0.965483 O\n0.025798 0.248738 0.288160 O\n0.525797 0.751262 0.211840 O\n0.974202 0.751262 0.711840 O\n0.474202 0.248738 0.788160 O\n",
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"formula_full": "Ba4 Cu2 O12",
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{
"id": "mp-1094697",
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{
"id": "mp-1174113",
"created_at": "2022-09-04T14:45:19.586117Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.951953 0.000000 0.000000\n-1.230369 4.940532 0.000000\n-0.434916 -1.762033 10.133511\nLi Mn Co O\n4 1 3 8\ndirect\n0.746752 0.496744 0.874967 Li\n0.253248 0.503256 0.125033 Li\n0.749900 0.499230 0.374026 Li\n0.250100 0.500770 0.625974 Li\n0.500000 0.000000 0.000000 Mn\n0.005616 0.005539 0.750307 Co\n0.994384 0.994461 0.249693 Co\n0.500000 0.000000 0.500000 Co\n0.385114 0.775086 0.814759 O\n0.844113 0.764453 0.066206 O\n0.378740 0.769609 0.313446 O\n0.875541 0.773182 0.563435 O\n0.155887 0.235547 0.933794 O\n0.614886 0.224914 0.185241 O\n0.124459 0.226818 0.436565 O\n0.621260 0.230391 0.686554 O\n",
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{
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{
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"structure_string": "C2 S10 N10 O6 F2\n1.0\n7.344292 0.000000 0.000000\n-2.427006 8.036576 0.000000\n-0.405276 -1.235640 8.881785\nC S N O F\n2 10 10 6 2\ndirect\n0.893610 0.479223 0.806883 C\n0.106390 0.520777 0.193117 C\n0.911902 0.187282 0.164709 S\n0.088098 0.812718 0.835291 S\n0.662499 0.182694 0.762943 S\n0.492111 0.329725 0.303628 S\n0.507889 0.670275 0.696372 S\n0.867911 0.785146 0.543847 S\n0.132089 0.214854 0.456153 S\n0.256472 0.296617 0.019887 S\n0.743528 0.703383 0.980113 S\n0.337501 0.817306 0.237057 S\n0.087529 0.349189 0.118844 N\n0.034358 0.846292 0.670713 N\n0.665275 0.671630 0.579515 N\n0.334725 0.328370 0.420485 N\n0.431885 0.299806 0.131295 N\n0.965642 0.153708 0.329287 N\n0.720280 0.377056 0.824960 N\n0.568115 0.700194 0.868705 N\n0.279720 0.622944 0.175040 N\n0.912471 0.650811 0.881156 N\n0.796937 0.095895 0.803581 O\n0.968484 0.539455 0.258156 O\n0.031516 0.460545 0.741844 O\n0.536289 0.891417 0.219575 O\n0.203063 0.904105 0.196419 O\n0.463711 0.108583 0.780425 O\n0.327127 0.818726 0.418556 F\n0.672873 0.181274 0.581444 F\n",
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{
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{
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"structure_string": "Sm2 Sb2 Te2\n1.0\n4.330168 0.000000 0.000000\n0.000000 4.330168 0.000000\n0.000000 0.000000 9.453147\nSm Sb Te\n2 2 2\ndirect\n0.000000 0.500000 0.724231 Sm\n0.500000 0.000000 0.275769 Sm\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.376281 Te\n0.500000 0.000000 0.623719 Te\n",
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{
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"structure_string": "K8 Cu16 Sb8 Se24\n1.0\n10.998224 0.000000 0.000000\n0.000000 6.790206 0.000000\n0.000000 6.466318 18.847557\nK Cu Sb Se\n8 16 8 24\ndirect\n0.367496 0.514685 0.786036 K\n0.132504 0.514685 0.286036 K\n0.632504 0.485315 0.213964 K\n0.867496 0.485315 0.713964 K\n0.371093 0.010558 0.288997 K\n0.128907 0.010558 0.788997 K\n0.628907 0.989442 0.711003 K\n0.871093 0.989442 0.211003 K\n0.363182 0.352722 0.629539 Cu\n0.136818 0.352722 0.129539 Cu\n0.636818 0.647278 0.370461 Cu\n0.863182 0.647278 0.870461 Cu\n0.168970 0.056669 0.444989 Cu\n0.331030 0.056669 0.944989 Cu\n0.831030 0.943331 0.555011 Cu\n0.668970 0.943331 0.055011 Cu\n0.036877 0.339153 0.582111 Cu\n0.463123 0.339153 0.082111 Cu\n0.963123 0.660847 0.417889 Cu\n0.536877 0.660847 0.917889 Cu\n0.449804 0.832388 0.585225 Cu\n0.050196 0.832388 0.085225 Cu\n0.550196 0.167612 0.414775 Cu\n0.949804 0.167612 0.914775 Cu\n0.144206 0.879761 0.589836 Sb\n0.355794 0.879761 0.089836 Sb\n0.855794 0.120239 0.410164 Sb\n0.644206 0.120239 0.910164 Sb\n0.354330 0.493729 0.482488 Sb\n0.145670 0.493729 0.982488 Sb\n0.645670 0.506271 0.517512 Sb\n0.854330 0.506271 0.017512 Sb\n0.367587 0.899911 0.464378 Se\n0.132413 0.899911 0.964378 Se\n0.632413 0.100089 0.535622 Se\n0.867587 0.100089 0.035622 Se\n0.442496 0.491451 0.357415 Se\n0.057504 0.491451 0.857415 Se\n0.557504 0.508549 0.642585 Se\n0.942496 0.508549 0.142585 Se\n0.951758 0.000090 0.648468 Se\n0.548242 0.000090 0.148468 Se\n0.048242 0.999910 0.351532 Se\n0.451758 0.999910 0.851532 Se\n0.328300 0.978763 0.659127 Se\n0.171700 0.978763 0.159127 Se\n0.671700 0.021237 0.340873 Se\n0.828300 0.021237 0.840873 Se\n0.127557 0.387664 0.464051 Se\n0.372443 0.387664 0.964051 Se\n0.872443 0.612336 0.535949 Se\n0.627557 0.612336 0.035949 Se\n0.167489 0.472077 0.657783 Se\n0.332511 0.472077 0.157783 Se\n0.832511 0.527923 0.342217 Se\n0.667489 0.527923 0.842217 Se\n",
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"elements": [
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],
"chemical_system": "Cu-K-Sb-Se",
"density": 4.9533316662169256,
"density_atomic": 0.039785740980775135,
"volume": 1407.539450554905,
"volume_molar": 15.136429815169102,
"formula_full": "K8 Cu16 Sb8 Se24",
"formula_reduced": "KCu2SbSe3",
"formula_anonymous": "ABC2D3",
"energy": -227.51729483000005,
"energy_per_atom": -4.062808836250001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -216.18929483,
"band_gap": 0.6955000000000005,
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"updated_at": "2021-11-28T01:36:59.248000Z",
"spacegroup": 14
},
{
"id": "mp-1113755",
"created_at": "2022-09-04T14:45:19.615823Z",
"structure_string": "K1 Rb2 Pd1 F6\n1.0\n0.000000 4.581217 4.581217\n4.581217 0.000000 4.581217\n4.581217 4.581217 0.000000\nK Rb Pd F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pd\n0.224922 0.224922 0.775078 F\n0.224922 0.775078 0.775078 F\n0.775078 0.775078 0.224922 F\n0.224922 0.775078 0.224922 F\n0.775078 0.224922 0.775078 F\n0.775078 0.224922 0.224922 F\n",
"nsites": 10,
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"elements": [
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"Rb",
"Pd",
"F"
],
"chemical_system": "F-K-Pd-Rb",
"density": 3.717007962937845,
"density_atomic": 0.05200288206425961,
"volume": 192.29703437673064,
"volume_molar": 11.580398087472307,
"formula_full": "K1 Rb2 Pd1 F6",
"formula_reduced": "KRb2PdF6",
"formula_anonymous": "ABC2D6",
"energy": -44.51228435,
"energy_per_atom": -4.451228435,
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"energy_uncorrected": -41.74028435,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9997861,
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"updated_at": "2021-11-28T01:37:05.039000Z",
"spacegroup": 225
},
{
"id": "mp-1047339",
"created_at": "2022-09-04T14:45:19.617630Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n1.602528 -5.427799 0.000000\n1.602528 5.427799 0.000000\n0.000000 0.000000 11.117631\nZn Sb O\n2 4 8\ndirect\n0.615510 0.384490 0.750000 Zn\n0.384490 0.615510 0.250000 Zn\n0.131227 0.868773 0.081143 Sb\n0.868773 0.131227 0.918857 Sb\n0.131227 0.868773 0.418857 Sb\n0.868773 0.131227 0.581143 Sb\n0.778673 0.221327 0.374605 O\n0.221327 0.778673 0.625395 O\n0.221327 0.778673 0.874605 O\n0.778673 0.221327 0.125395 O\n0.012498 0.987502 0.250000 O\n0.987502 0.012498 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 6.403697679937575,
"density_atomic": 0.07238630384230428,
"volume": 193.40675316838139,
"volume_molar": 8.319447796532634,
"formula_full": "Zn2 Sb4 O8",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -77.00276323,
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"updated_at": "2021-11-28T01:36:56.989000Z",
"spacegroup": 63
}
]
}