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{
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{
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{
"id": "mp-11008",
"created_at": "2022-09-04T14:45:54.565657Z",
"structure_string": "Ba4 P4 Se12\n1.0\n8.125172 0.000000 0.000000\n0.000000 7.169792 0.000000\n0.000000 6.958117 10.430380\nBa P Se\n4 4 12\ndirect\n0.902582 0.707794 0.751795 Ba\n0.402582 0.292206 0.748205 Ba\n0.097418 0.292206 0.248205 Ba\n0.597418 0.707794 0.251795 Ba\n0.892019 0.391778 0.560456 P\n0.392019 0.608222 0.939544 P\n0.107981 0.608222 0.439544 P\n0.607981 0.391778 0.060456 P\n0.513775 0.170634 0.257292 Se\n0.013775 0.829366 0.242708 Se\n0.486225 0.829366 0.742708 Se\n0.986225 0.170634 0.757292 Se\n0.700002 0.218245 0.971332 Se\n0.200002 0.781755 0.528668 Se\n0.299998 0.781755 0.028668 Se\n0.799998 0.218245 0.471332 Se\n0.793910 0.633558 0.041330 Se\n0.293910 0.366442 0.458670 Se\n0.206090 0.366442 0.958670 Se\n0.706090 0.633558 0.541330 Se\n",
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{
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"created_at": "2022-09-04T14:46:01.316454Z",
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"formula_full": "Al2 Si2 Te6",
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{
"id": "mp-1207389",
"created_at": "2022-09-04T14:45:55.708032Z",
"structure_string": "Zn1 N1 F3\n1.0\n3.996138 0.000000 0.000000\n0.000000 3.996138 0.000000\n0.000000 0.000000 3.996138\nZn N F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
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"structure_string": "Co4 Se4 O12\n1.0\n5.091809 0.000000 0.000000\n0.000000 6.015058 0.000000\n0.000000 0.000000 7.660772\nCo Se O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.017258 0.977523 0.750000 Se\n0.482742 0.477523 0.750000 Se\n0.517258 0.522477 0.250000 Se\n0.982742 0.022477 0.250000 Se\n0.135772 0.814722 0.575931 O\n0.635772 0.685278 0.075931 O\n0.864228 0.185278 0.075931 O\n0.823451 0.430858 0.750000 O\n0.135772 0.814722 0.924069 O\n0.676549 0.930858 0.750000 O\n0.864228 0.185278 0.424069 O\n0.364228 0.314722 0.575931 O\n0.364228 0.314722 0.924069 O\n0.176549 0.569142 0.250000 O\n0.635772 0.685278 0.424069 O\n0.323451 0.069142 0.250000 O\n",
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{
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"structure_string": "Mn6 Ga2 C2\n1.0\n3.915894 0.149022 3.915282\n-3.766789 3.768784 -0.000139\n-3.766016 0.000635 3.765386\nMn Ga C\n6 2 2\ndirect\n0.499999 0.500009 0.999993 Mn\n0.499997 0.499990 0.500004 Mn\n0.499996 0.999983 0.000015 Mn\n0.999998 0.499997 0.500000 Mn\n0.999999 0.500006 0.999996 Mn\n0.999984 0.999980 0.500011 Mn\n0.000003 0.999996 0.000013 Ga\n0.499999 0.000000 0.499991 Ga\n0.749969 0.499977 0.750035 C\n0.250055 0.500063 0.249943 C\n",
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{
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"structure_string": "Pr8 In24 Pt8\n1.0\n10.089444 0.000000 0.000000\n0.000000 10.089444 0.000000\n0.000000 0.000000 10.089444\nPr In Pt\n8 24 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.250000 0.000000 0.500000 Pr\n0.750000 0.000000 0.500000 Pr\n0.500000 0.250000 0.000000 Pr\n0.500000 0.750000 0.000000 Pr\n0.000000 0.500000 0.250000 Pr\n0.000000 0.500000 0.750000 Pr\n0.000000 0.152015 0.315811 In\n0.000000 0.847985 0.684189 In\n0.000000 0.847985 0.315811 In\n0.000000 0.152015 0.684189 In\n0.315811 0.000000 0.152015 In\n0.652015 0.500000 0.184189 In\n0.684189 0.000000 0.847985 In\n0.347985 0.500000 0.815811 In\n0.315811 0.000000 0.847985 In\n0.347985 0.500000 0.184189 In\n0.684189 0.000000 0.152015 In\n0.652015 0.500000 0.815811 In\n0.152015 0.315811 0.000000 In\n0.500000 0.815811 0.347985 In\n0.847985 0.684189 0.000000 In\n0.500000 0.184189 0.652015 In\n0.152015 0.684189 0.000000 In\n0.500000 0.184189 0.347985 In\n0.847985 0.315811 0.000000 In\n0.500000 0.815811 0.652015 In\n0.184189 0.652015 0.500000 In\n0.815811 0.347985 0.500000 In\n0.184189 0.347985 0.500000 In\n0.815811 0.652015 0.500000 In\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n0.750000 0.750000 0.250000 Pt\n0.750000 0.250000 0.750000 Pt\n0.250000 0.250000 0.750000 Pt\n0.250000 0.750000 0.250000 Pt\n0.250000 0.750000 0.750000 Pt\n0.750000 0.250000 0.250000 Pt\n",
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"energy_uncorrected": -217.862531,
"band_gap": 2.922,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.020000Z",
"spacegroup": 185
},
{
"id": "mp-1068807",
"created_at": "2022-09-04T14:46:02.019133Z",
"structure_string": "Eu1 Si3 Rh1\n1.0\n-2.110844 2.110844 4.979922\n2.110844 -2.110844 4.979922\n2.110844 2.110844 -4.979922\nEu Si Rh\n1 3 1\ndirect\n0.000788 0.000788 0.000000 Eu\n0.414585 0.414585 0.000000 Si\n0.263978 0.763978 0.500000 Si\n0.763978 0.263978 0.500000 Si\n0.654672 0.654672 0.000000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Si",
"Rh"
],
"chemical_system": "Eu-Rh-Si",
"density": 6.344762591924709,
"density_atomic": 0.05633459751030188,
"volume": 88.75540468866673,
"volume_molar": 10.6899508049183,
"formula_full": "Eu1 Si3 Rh1",
"formula_reduced": "EuSi3Rh",
"formula_anonymous": "ABC3",
"energy": -37.44816769,
"energy_per_atom": -7.489633538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.44816769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7163702,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.434000Z",
"spacegroup": 107
}
]
}