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{
"id": "mp-757713",
"created_at": "2022-09-04T14:39:09.796523Z",
"structure_string": "Fe3 Co1 Cu2 P6 O24\n1.0\n8.478247 -0.043139 -0.030450\n4.245802 -7.389494 -0.000001\n4.245801 -2.474986 -6.962691\nFe Co Cu P O\n3 1 2 6 24\ndirect\n0.066192 0.644603 0.644603 Fe\n0.430474 0.856508 0.856508 Fe\n0.931465 0.356179 0.356179 Fe\n0.577515 0.140828 0.140828 Co\n0.998330 0.000557 0.000557 Cu\n0.499406 0.500198 0.500198 Cu\n0.254319 0.249199 0.536912 P\n0.254319 0.959571 0.249199 P\n0.254319 0.536912 0.959571 P\n0.745541 0.454778 0.045640 P\n0.745541 0.045640 0.754042 P\n0.745541 0.754042 0.454778 P\n0.067737 0.115078 0.311829 O\n0.067737 0.505357 0.115078 O\n0.067737 0.311829 0.505357 O\n0.233162 0.085159 0.736056 O\n0.439249 0.191966 0.375259 O\n0.273046 0.413086 0.553765 O\n0.233162 0.945624 0.085159 O\n0.273046 0.760104 0.413086 O\n0.563449 0.614594 0.009255 O\n0.273046 0.553765 0.760104 O\n0.763153 0.256439 0.058086 O\n0.563449 0.009255 0.812703 O\n0.439249 0.993527 0.191966 O\n0.233162 0.736056 0.945624 O\n0.728042 0.438425 0.243660 O\n0.439249 0.375259 0.993527 O\n0.728042 0.243660 0.589874 O\n0.763153 0.058086 0.922323 O\n0.728042 0.589874 0.438425 O\n0.563449 0.812703 0.614594 O\n0.763153 0.922323 0.256439 O\n0.931176 0.694550 0.487529 O\n0.931176 0.487529 0.886746 O\n0.931176 0.886746 0.694550 O\n",
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"elements": [
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],
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},
{
"id": "mp-8261",
"created_at": "2022-09-04T14:39:09.810770Z",
"structure_string": "Ba3 Yb4 O9\n1.0\n8.483437 -3.119075 0.000000\n8.483437 3.119075 0.000000\n7.336658 0.000000 5.279279\nBa Yb O\n3 4 9\ndirect\n0.009160 0.009160 0.009160 Ba\n0.175720 0.175720 0.175720 Ba\n0.585262 0.585262 0.585262 Ba\n0.434393 0.434393 0.434393 Yb\n0.873828 0.873828 0.873828 Yb\n0.752053 0.752053 0.752053 Yb\n0.313108 0.313108 0.313108 Yb\n0.618564 0.443916 0.058226 O\n0.058226 0.618564 0.443916 O\n0.443916 0.058226 0.618564 O\n0.733427 0.577975 0.135437 O\n0.135437 0.733427 0.577975 O\n0.577975 0.135437 0.733427 O\n0.590543 0.020545 0.167341 O\n0.020545 0.167341 0.590543 O\n0.167341 0.590543 0.020545 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-O-Yb",
"density": 7.418371893332356,
"density_atomic": 0.057268751590277465,
"volume": 279.3844733070159,
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"formula_full": "Ba3 Yb4 O9",
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"updated_at": "2021-11-28T01:34:27.404000Z",
"spacegroup": 146
},
{
"id": "mp-10868",
"created_at": "2022-09-04T14:39:09.827056Z",
"structure_string": "Sm2 P2 Pd2\n1.0\n2.110047 -3.654709 0.000000\n2.110047 3.654709 0.000000\n0.000000 0.000000 7.729947\nSm P Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 6,
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"elements": [
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"volume": 119.22063855963087,
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"formula_full": "Sm2 P2 Pd2",
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"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
"id": "mp-1105994",
"created_at": "2022-09-04T14:39:08.629807Z",
"structure_string": "Th8 Se12\n1.0\n11.405931 0.000000 0.000000\n0.000000 4.076032 0.000000\n0.000000 0.000000 11.356959\nTh Se\n8 12\ndirect\n0.479610 0.250000 0.185091 Th\n0.979610 0.250000 0.314909 Th\n0.520390 0.750000 0.814909 Th\n0.020390 0.750000 0.685091 Th\n0.699364 0.750000 0.486414 Th\n0.199364 0.750000 0.013586 Th\n0.300636 0.250000 0.513586 Th\n0.800636 0.250000 0.986414 Th\n0.551083 0.250000 0.620947 Se\n0.051083 0.250000 0.879053 Se\n0.448917 0.750000 0.379053 Se\n0.948917 0.750000 0.120947 Se\n0.623016 0.750000 0.056556 Se\n0.123016 0.750000 0.443444 Se\n0.376984 0.250000 0.943444 Se\n0.876984 0.250000 0.556556 Se\n0.720299 0.250000 0.293129 Se\n0.220299 0.250000 0.206871 Se\n0.279701 0.750000 0.706871 Se\n0.779701 0.750000 0.793129 Se\n",
"nsites": 20,
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"elements": [
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"density": 8.817988698059938,
"density_atomic": 0.03787909661032521,
"volume": 527.9956965644301,
"volume_molar": 15.898322026926236,
"formula_full": "Th8 Se12",
"formula_reduced": "Th2Se3",
"formula_anonymous": "A2B3",
"energy": -140.98331911999998,
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"updated_at": "2021-11-28T01:34:41.655000Z",
"spacegroup": 62
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{
"id": "mp-19326",
"created_at": "2022-09-04T14:39:08.631344Z",
"structure_string": "Mn4 O8\n1.0\n2.916331 0.000000 0.000000\n-0.000001 4.580966 0.000145\n0.000002 0.000300 9.434393\nMn O\n4 8\ndirect\n0.250000 0.021265 0.865014 Mn\n0.749999 0.978741 0.134992 Mn\n0.750000 0.521310 0.634968 Mn\n0.250001 0.478689 0.365024 Mn\n0.250000 0.712447 0.536930 O\n0.750000 0.212323 0.963052 O\n0.250000 0.787678 0.036953 O\n0.750000 0.287551 0.463066 O\n0.250000 0.191322 0.216310 O\n0.250000 0.308540 0.716248 O\n0.750000 0.691458 0.283752 O\n0.750000 0.808677 0.783692 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mn-O",
"density": 4.581472862341572,
"density_atomic": 0.09520799083981822,
"volume": 126.03984071241757,
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"formula_full": "Mn4 O8",
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"energy": -97.84824705,
"energy_per_atom": -8.1540205875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:38.419000Z",
"spacegroup": 62
},
{
"id": "mp-1247252",
"created_at": "2022-09-04T14:39:09.920178Z",
"structure_string": "Mg2 V1 W3 S8\n1.0\n6.086960 0.022271 3.507116\n2.057217 6.162569 3.500613\n0.005196 -0.009216 7.013640\nMg V W S\n2 1 3 8\ndirect\n0.858150 0.925707 0.856738 Mg\n0.102563 0.193851 0.102067 Mg\n0.527351 0.926730 0.523015 V\n0.465752 0.509258 0.466733 W\n0.466386 0.509611 0.058319 W\n0.054153 0.511476 0.467899 W\n0.760755 0.707000 0.766125 S\n0.281143 0.232433 0.705757 S\n0.235838 0.785237 0.240639 S\n0.708416 0.228978 0.280554 S\n0.727173 0.321750 0.725241 S\n0.267393 0.709530 0.762844 S\n0.281777 0.231586 0.279757 S\n0.763153 0.706848 0.264312 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"V",
"W",
"S"
],
"chemical_system": "Mg-S-V-W",
"density": 5.735018815303047,
"density_atomic": 0.05327498859400307,
"volume": 262.78748000662955,
"volume_molar": 11.30387996118292,
"formula_full": "Mg2 V1 W3 S8",
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"energy": -98.73844694,
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"updated_at": "2021-11-28T01:34:26.966000Z",
"spacegroup": 160
},
{
"id": "mp-1219311",
"created_at": "2022-09-04T14:39:10.373363Z",
"structure_string": "Sc1 Mn2 Ga3 S8\n1.0\n-1.887102 -3.269107 0.000422\n-5.705520 3.294633 0.005008\n0.008703 -0.003451 -12.505630\nSc Mn Ga S\n1 2 3 8\ndirect\n0.000071 0.333871 0.210150 Sc\n0.000003 0.000317 0.501234 Mn\n0.499995 0.499389 0.502441 Mn\n0.500020 0.834263 0.214999 Ga\n0.499967 0.165737 0.786279 Ga\n0.999982 0.667088 0.785949 Ga\n0.000018 0.333922 0.864233 S\n0.500024 0.833239 0.864412 S\n0.499984 0.147827 0.129170 S\n0.999949 0.684197 0.133036 S\n0.000051 0.333985 0.398291 S\n0.500086 0.833399 0.393947 S\n0.499918 0.164893 0.608196 S\n0.999932 0.667873 0.607662 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"Ga",
"S"
],
"chemical_system": "Ga-Mn-S-Sc",
"density": 3.3131212224604036,
"density_atomic": 0.045015261721782586,
"volume": 311.00563374544356,
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"formula_full": "Sc1 Mn2 Ga3 S8",
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{
"id": "mp-1184633",
"created_at": "2022-09-04T14:39:08.632537Z",
"structure_string": "Hf3 Sn1\n1.0\n-2.162405 2.162405 4.717491\n2.162405 -2.162405 4.717491\n2.162405 2.162405 -4.717491\nHf Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Sn\n",
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],
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"density": 12.311223469011015,
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"volume": 88.23586456071793,
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"formula_full": "Hf3 Sn1",
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"spacegroup": 139
},
{
"id": "mp-1218988",
"created_at": "2022-09-04T14:39:07.792891Z",
"structure_string": "Sm1 Y1 Cu4\n1.0\n-2.173847 3.469638 3.699245\n2.173847 -3.469638 3.699245\n2.173847 3.469638 -3.699245\nSm Y Cu\n1 1 4\ndirect\n0.458449 0.458449 0.000000 Sm\n0.039210 0.539210 0.500000 Y\n0.639555 0.837347 0.802208 Cu\n0.863696 0.163823 0.699873 Cu\n0.463951 0.163823 0.300127 Cu\n0.035139 0.837347 0.197792 Cu\n",
"nsites": 6,
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"density": 7.341856505295163,
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"volume": 111.60566169359748,
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"formula_full": "Sm1 Y1 Cu4",
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"formula_anonymous": "ABC4",
"energy": -29.05478664,
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"updated_at": "2021-11-28T01:34:25.845000Z",
"spacegroup": 44
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{
"id": "mp-555855",
"created_at": "2022-09-04T14:39:10.020051Z",
"structure_string": "Sr2 Ca1 Cu2 Bi2 O8\n1.0\n-1.876228 1.876228 15.908390\n1.876228 -1.876228 15.908390\n1.876228 1.876228 -15.908390\nSr Ca Cu Bi O\n2 1 2 2 8\ndirect\n0.892123 0.892123 0.000000 Sr\n0.107877 0.107877 0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n0.548042 0.548042 0.000000 Cu\n0.451958 0.451958 0.000000 Cu\n0.301934 0.301934 0.000000 Bi\n0.698066 0.698066 0.000000 Bi\n0.197047 0.197047 0.000000 O\n0.449664 0.949664 0.500000 O\n0.550337 0.050337 0.500000 O\n0.802953 0.802953 0.000000 O\n0.366928 0.366928 0.000000 O\n0.633072 0.633072 0.000000 O\n0.949664 0.449664 0.500000 O\n0.050337 0.550337 0.500000 O\n",
"nsites": 15,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Ca-Cu-O-Sr",
"density": 6.585421537245504,
"density_atomic": 0.0669628319998735,
"volume": 224.00486287719036,
"volume_molar": 8.99325876780626,
"formula_full": "Sr2 Ca1 Cu2 Bi2 O8",
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"formula_anonymous": "AB2C2D2E8",
"energy": -91.45408612,
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"spacegroup": 139
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{
"id": "mp-1104522",
"created_at": "2022-09-04T14:39:09.811994Z",
"structure_string": "Tb1 Mo6 Se8\n1.0\n4.830934 -4.761185 0.000000\n4.830934 4.761185 0.000000\n0.138491 0.000000 6.781418\nTb Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.765847 0.577261 0.440540 Mo\n0.440540 0.765847 0.577261 Mo\n0.577261 0.440540 0.765847 Mo\n0.234153 0.422739 0.559460 Mo\n0.559460 0.234153 0.422739 Mo\n0.422739 0.559460 0.234153 Mo\n0.762845 0.762845 0.762845 Se\n0.237155 0.237155 0.237155 Se\n0.243746 0.628375 0.878262 Se\n0.878262 0.243746 0.628375 Se\n0.628375 0.878262 0.243746 Se\n0.756254 0.371625 0.121738 Se\n0.121738 0.756254 0.371625 Se\n0.371625 0.121738 0.756254 Se\n",
"nsites": 15,
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"Se"
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"density": 7.272456346586199,
"density_atomic": 0.04808333562331866,
"volume": 311.95839068880133,
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"formula_full": "Tb1 Mo6 Se8",
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"formula_anonymous": "AB6C8",
"energy": -111.98389218,
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},
{
"id": "mp-1104240",
"created_at": "2022-09-04T14:39:13.054971Z",
"structure_string": "Y3 Ga9 Pt2\n1.0\n-2.141201 4.856213 6.276800\n2.141201 -4.856213 6.276800\n2.141201 4.856213 -6.276800\nY Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.304558 0.304558 0.000000 Y\n0.695442 0.695442 0.000000 Y\n0.500000 0.000000 0.500000 Ga\n0.974478 0.343510 0.630968 Ga\n0.025522 0.656490 0.369032 Ga\n0.712542 0.343510 0.369032 Ga\n0.287458 0.656490 0.630968 Ga\n0.855969 0.138150 0.717820 Ga\n0.144031 0.861850 0.282180 Ga\n0.420330 0.138150 0.282180 Ga\n0.579670 0.861850 0.717820 Ga\n0.306680 0.500000 0.806680 Pt\n0.693320 0.500000 0.193320 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Pt"
],
"chemical_system": "Ga-Pt-Y",
"density": 8.169461462017802,
"density_atomic": 0.053625899359612095,
"volume": 261.0678826310554,
"volume_molar": 11.229910979424103,
"formula_full": "Y3 Ga9 Pt2",
"formula_reduced": "Y3Ga9Pt2",
"formula_anonymous": "A2B3C9",
"energy": -68.27333384,
"energy_per_atom": -4.876666702857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.27333384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.996000Z",
"spacegroup": 71
}
]
}