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{
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{
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{
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"structure_string": "Ba6 Li2 N2\n1.0\n4.144533 -7.178542 0.000000\n4.144533 7.178542 0.000000\n0.000000 0.000000 6.942235\nBa Li N\n6 2 2\ndirect\n0.147707 0.295414 0.750000 Ba\n0.147707 0.852293 0.750000 Ba\n0.852293 0.704586 0.250000 Ba\n0.704586 0.852293 0.750000 Ba\n0.295414 0.147707 0.250000 Ba\n0.852293 0.147707 0.250000 Ba\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
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{
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"structure_string": "Lu1 Sc1 Co2\n1.0\n0.000000 3.191500 3.191500\n3.191500 0.000000 3.191500\n3.191500 3.191500 0.000000\nLu Sc Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
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{
"id": "mp-1198057",
"created_at": "2022-09-04T14:45:11.334699Z",
"structure_string": "Nb4 Bi8 O20 F4\n1.0\n5.467118 0.000000 0.000000\n0.000000 5.474776 0.000000\n0.000000 0.000000 16.981438\nNb Bi O F\n4 8 20 4\ndirect\n0.010958 0.511465 0.753225 Nb\n0.510958 0.488535 0.246775 Nb\n0.510958 0.988535 0.753225 Nb\n0.010958 0.011465 0.246775 Nb\n0.991620 0.005676 0.575503 Bi\n0.491620 0.994324 0.424497 Bi\n0.491620 0.494324 0.575503 Bi\n0.991620 0.505676 0.424497 Bi\n0.990716 0.974966 0.924338 Bi\n0.490716 0.025034 0.075662 Bi\n0.490716 0.525034 0.924338 Bi\n0.990716 0.474966 0.075662 Bi\n0.039264 0.571763 0.862691 O\n0.539264 0.428237 0.137309 O\n0.539264 0.928237 0.862691 O\n0.039264 0.071763 0.137309 O\n0.252881 0.753231 0.002206 O\n0.752881 0.246769 0.997794 O\n0.752881 0.746769 0.002206 O\n0.252881 0.253231 0.997794 O\n0.252481 0.751585 0.503190 O\n0.752481 0.248415 0.496810 O\n0.752481 0.748415 0.503190 O\n0.252481 0.251585 0.496810 O\n0.237306 0.208558 0.752921 O\n0.737306 0.791442 0.247079 O\n0.737306 0.291442 0.752921 O\n0.237306 0.708558 0.247079 O\n0.326693 0.700862 0.721048 O\n0.826693 0.299138 0.278952 O\n0.826693 0.799138 0.721048 O\n0.326693 0.200862 0.278952 O\n0.522083 0.051202 0.622738 F\n0.022083 0.948798 0.377262 F\n0.022083 0.448798 0.622738 F\n0.522083 0.551202 0.377262 F\n",
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{
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"structure_string": "Sr3 Ta2 Zn1 O9\n1.0\n2.862656 -4.958265 0.000000\n2.862656 4.958265 0.000000\n0.000000 0.000000 7.074139\nSr Ta Zn O\n3 2 1 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.337805 Sr\n0.333333 0.666667 0.662195 Sr\n0.666667 0.333333 0.823499 Ta\n0.333333 0.666667 0.176501 Ta\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.830356 0.660712 0.676779 O\n0.830356 0.169644 0.676779 O\n0.339288 0.169644 0.676779 O\n0.169644 0.339288 0.323221 O\n0.169644 0.830356 0.323221 O\n0.660712 0.830356 0.323221 O\n",
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{
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{
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"created_at": "2022-09-04T14:45:11.414105Z",
"structure_string": "Sr4 Fe8 P8 O32\n1.0\n6.959846 0.000000 0.000000\n0.000000 9.532114 0.000000\n0.000000 3.621825 10.064470\nSr Fe P O\n4 8 8 32\ndirect\n0.880259 0.304997 0.982460 Sr\n0.380259 0.695003 0.517540 Sr\n0.119741 0.695003 0.017540 Sr\n0.619741 0.304997 0.482460 Sr\n0.348472 0.079496 0.882165 Fe\n0.848472 0.920504 0.617835 Fe\n0.651528 0.920504 0.117835 Fe\n0.151528 0.079496 0.382165 Fe\n0.107250 0.287914 0.666549 Fe\n0.607250 0.712086 0.833451 Fe\n0.892750 0.712086 0.333451 Fe\n0.392750 0.287914 0.166549 Fe\n0.825891 0.035362 0.827255 P\n0.325891 0.964638 0.672745 P\n0.174109 0.964638 0.172745 P\n0.674109 0.035362 0.327255 P\n0.145202 0.422096 0.380308 P\n0.645202 0.577904 0.119692 P\n0.854798 0.577904 0.619692 P\n0.354798 0.422096 0.880308 P\n0.787199 0.107111 0.675641 O\n0.287199 0.892889 0.824359 O\n0.212801 0.892889 0.324359 O\n0.712801 0.107111 0.175641 O\n0.007934 0.111416 0.859117 O\n0.507934 0.888584 0.640883 O\n0.992066 0.888584 0.140883 O\n0.492066 0.111416 0.359117 O\n0.346767 0.135335 0.644967 O\n0.846767 0.864665 0.855033 O\n0.653233 0.864665 0.355033 O\n0.153233 0.135335 0.144967 O\n0.656404 0.061524 0.913765 O\n0.156404 0.938476 0.586235 O\n0.343596 0.938476 0.086235 O\n0.843596 0.061524 0.413765 O\n0.919525 0.431596 0.726125 O\n0.419525 0.568404 0.773875 O\n0.080475 0.568404 0.273875 O\n0.580475 0.431596 0.226125 O\n0.314278 0.448661 0.463796 O\n0.814278 0.551339 0.036204 O\n0.685722 0.551339 0.536204 O\n0.185722 0.448661 0.963796 O\n0.983475 0.345210 0.481366 O\n0.483475 0.654790 0.018634 O\n0.016525 0.654790 0.518634 O\n0.516525 0.345210 0.981366 O\n0.302893 0.306517 0.809535 O\n0.802893 0.693483 0.690465 O\n0.697107 0.693483 0.190465 O\n0.197107 0.306517 0.309535 O\n",
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"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Fe-O-P-Sr",
"density": 3.8722285419085063,
"density_atomic": 0.07787957559679792,
"volume": 667.6975266174668,
"volume_molar": 7.7326317122966,
"formula_full": "Sr4 Fe8 P8 O32",
"formula_reduced": "SrFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -413.75070438,
"energy_per_atom": -7.956744315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.71870438,
"band_gap": 3.4247,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9996723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.336000Z",
"spacegroup": 14
},
{
"id": "mp-15780",
"created_at": "2022-09-04T14:45:11.465567Z",
"structure_string": "Mg1 P1 Pt5\n1.0\n3.946499 0.000000 0.000000\n0.000000 3.946499 0.000000\n0.000000 0.000000 7.017947\nMg P Pt\n1 1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 P\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.292431 Pt\n0.000000 0.500000 0.707569 Pt\n0.500000 0.000000 0.707569 Pt\n0.500000 0.000000 0.292431 Pt\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mg",
"P",
"Pt"
],
"chemical_system": "Mg-P-Pt",
"density": 15.658378025023742,
"density_atomic": 0.06404186366995904,
"volume": 109.3035024101521,
"volume_molar": 9.40344395821336,
"formula_full": "Mg1 P1 Pt5",
"formula_reduced": "MgPPt5",
"formula_anonymous": "ABC5",
"energy": -41.43485998,
"energy_per_atom": -5.919265711428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.43485998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.413000Z",
"spacegroup": 123
}
]
}