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{
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{
"id": "mp-1197728",
"created_at": "2022-09-04T14:47:01.749269Z",
"structure_string": "Fe4 B2 P6 O24\n1.0\n4.063520 -7.038223 0.000000\n4.063520 7.038223 0.000000\n0.000000 0.000000 7.512868\nFe B P O\n4 2 6 24\ndirect\n0.666667 0.333333 0.451625 Fe\n0.333333 0.666667 0.951625 Fe\n0.333333 0.666667 0.548375 Fe\n0.666667 0.333333 0.048375 Fe\n0.000000 0.000000 0.750000 B\n0.000000 0.000000 0.250000 B\n0.684813 0.639801 0.750000 P\n0.360199 0.045013 0.750000 P\n0.954987 0.315187 0.750000 P\n0.315187 0.360199 0.250000 P\n0.639801 0.954987 0.250000 P\n0.045013 0.684813 0.250000 P\n0.810557 0.866625 0.750000 O\n0.133375 0.943932 0.750000 O\n0.056068 0.189443 0.750000 O\n0.189443 0.133375 0.250000 O\n0.866625 0.056068 0.250000 O\n0.943932 0.810557 0.250000 O\n0.727917 0.565861 0.580106 O\n0.434139 0.162056 0.580106 O\n0.837944 0.272083 0.580106 O\n0.272083 0.434139 0.080106 O\n0.565861 0.837944 0.080106 O\n0.162056 0.727917 0.080106 O\n0.272083 0.434139 0.419894 O\n0.565861 0.837944 0.419894 O\n0.162056 0.727917 0.419894 O\n0.727917 0.565861 0.919894 O\n0.434139 0.162056 0.919894 O\n0.837944 0.272083 0.919894 O\n0.478978 0.605247 0.750000 O\n0.394753 0.873731 0.750000 O\n0.126269 0.521022 0.750000 O\n0.521022 0.394753 0.250000 O\n0.605247 0.126269 0.250000 O\n0.873731 0.478978 0.250000 O\n",
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{
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"structure_string": "Mg1 Fe1 Rh2\n1.0\n0.000000 3.056220 3.056220\n3.056220 0.000000 3.056220\n3.056220 3.056220 0.000000\nMg Fe Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"updated_at": "2021-11-28T01:37:49.817000Z",
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{
"id": "mp-1218415",
"created_at": "2022-09-04T14:47:01.757665Z",
"structure_string": "Sr2 Zn1 Bi2\n1.0\n2.418331 -4.188673 0.000000\n2.418331 4.188673 0.000000\n0.000000 0.000000 8.837193\nSr Zn Bi\n2 1 2\ndirect\n0.666667 0.333333 0.715859 Sr\n0.666667 0.333333 0.284141 Sr\n0.333333 0.666667 0.000000 Zn\n0.333333 0.666667 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n",
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"formula_full": "Sr2 Zn1 Bi2",
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{
"id": "mp-1069561",
"created_at": "2022-09-04T14:47:01.759815Z",
"structure_string": "Dy2 Bi1 O2\n1.0\n-1.943712 1.943712 6.788269\n1.943712 -1.943712 6.788269\n1.943712 1.943712 -6.788269\nDy Bi O\n2 1 2\ndirect\n0.668863 0.668863 0.000000 Dy\n0.331137 0.331137 0.000000 Dy\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:47:01.761215Z",
"structure_string": "Ba2 Ca3 Cu4 Hg1 O10\n1.0\n3.897709 0.000000 0.000000\n0.000000 3.897709 0.000000\n0.000000 0.000000 19.402100\nBa Ca Cu Hg O\n2 3 4 1 10\ndirect\n0.500000 0.500000 0.849381 Ba\n0.500000 0.500000 0.150619 Ba\n0.500000 0.500000 0.668063 Ca\n0.500000 0.500000 0.331937 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.747652 Cu\n0.000000 0.000000 0.252348 Cu\n0.000000 0.000000 0.584924 Cu\n0.000000 0.000000 0.415076 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.896611 O\n0.000000 0.000000 0.103389 O\n0.000000 0.500000 0.584110 O\n0.500000 0.000000 0.584110 O\n0.000000 0.500000 0.415890 O\n0.500000 0.000000 0.415890 O\n0.000000 0.500000 0.749999 O\n0.500000 0.000000 0.749999 O\n0.000000 0.500000 0.250001 O\n0.500000 0.000000 0.250001 O\n",
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{
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"id": "mp-554038",
"created_at": "2022-09-04T14:47:01.770957Z",
"structure_string": "Ca4 Ta8 O24\n1.0\n7.856868 0.000000 0.000000\n0.000000 7.856868 0.000000\n0.000000 0.000000 7.856868\nCa Ta O\n4 8 24\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.750665 0.249335 0.750665 Ta\n0.249335 0.249335 0.249335 Ta\n0.750665 0.750665 0.750665 Ta\n0.750665 0.750665 0.249335 Ta\n0.249335 0.249335 0.750665 Ta\n0.750665 0.249335 0.249335 Ta\n0.249335 0.750665 0.249335 Ta\n0.249335 0.750665 0.750665 Ta\n0.282634 0.788664 0.000000 O\n0.772988 0.276312 0.500000 O\n0.000000 0.282634 0.788664 O\n0.717366 0.788664 0.000000 O\n0.227012 0.276312 0.500000 O\n0.788664 0.000000 0.282634 O\n0.500000 0.227012 0.723688 O\n0.500000 0.772988 0.723688 O\n0.276312 0.500000 0.227012 O\n0.282634 0.211336 0.000000 O\n0.717366 0.211336 0.000000 O\n0.788664 0.000000 0.717366 O\n0.211336 0.000000 0.282634 O\n0.227012 0.723688 0.500000 O\n0.500000 0.227012 0.276312 O\n0.723688 0.500000 0.227012 O\n0.000000 0.717366 0.788664 O\n0.500000 0.772988 0.276312 O\n0.000000 0.282634 0.211336 O\n0.772988 0.723688 0.500000 O\n0.276312 0.500000 0.772988 O\n0.000000 0.717366 0.211336 O\n0.211336 0.000000 0.717366 O\n0.723688 0.500000 0.772988 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-O-Ta",
"density": 6.819680641484259,
"density_atomic": 0.07422567066651566,
"volume": 485.00740615389486,
"volume_molar": 8.113285748614569,
"formula_full": "Ca4 Ta8 O24",
"formula_reduced": "CaTa2O6",
"formula_anonymous": "AB2C6",
"energy": -344.40779135,
"energy_per_atom": -9.566883093055557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.91979135,
"band_gap": 2.4405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.663000Z",
"spacegroup": 200
}
]
}