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{
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{
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{
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"structure_string": "Ca6 Ag16\n1.0\n-5.018675 5.018675 5.018675\n5.018675 -5.018675 5.018675\n5.018675 5.018675 -5.018675\nCa Ag\n6 16\ndirect\n0.277568 0.000000 0.277568 Ca\n0.000000 0.722432 0.722432 Ca\n0.722432 0.722432 0.000000 Ca\n0.277568 0.277568 0.000000 Ca\n0.722432 0.000000 0.722432 Ca\n0.000000 0.277568 0.277568 Ca\n0.686824 0.343412 0.343412 Ag\n0.000000 0.343412 0.656588 Ag\n0.343412 0.686824 0.343412 Ag\n0.656588 0.000000 0.343412 Ag\n0.343412 0.343412 0.686824 Ag\n0.656588 0.313176 0.656588 Ag\n0.656588 0.343412 0.000000 Ag\n0.656588 0.656588 0.313176 Ag\n0.343412 0.000000 0.656588 Ag\n0.500000 0.000000 0.000000 Ag\n0.343412 0.656588 0.000000 Ag\n0.313176 0.656588 0.656588 Ag\n0.000000 0.656588 0.343412 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n",
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{
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{
"id": "mp-14326",
"created_at": "2022-09-04T14:46:59.280193Z",
"structure_string": "Tm11 Ni60 C6\n1.0\n-6.196205 6.196205 6.196205\n6.196205 -6.196205 6.196205\n6.196205 6.196205 -6.196205\nTm Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.662337 Tm\n0.337663 0.000000 0.000000 Tm\n0.662337 0.662337 0.662337 Tm\n0.000000 0.337663 0.000000 Tm\n0.337663 0.337663 0.337663 Tm\n0.000000 0.662337 0.000000 Tm\n0.662337 0.000000 0.000000 Tm\n0.000000 0.000000 0.337663 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.681161 0.829304 0.148143 Ni\n0.148143 0.681161 0.829304 Ni\n0.466982 0.148143 0.318839 Ni\n0.318839 0.170696 0.851857 Ni\n0.148143 0.829304 0.681161 Ni\n0.851857 0.681161 0.533018 Ni\n0.148143 0.466982 0.318839 Ni\n0.829304 0.148143 0.681161 Ni\n0.851857 0.533018 0.681161 Ni\n0.318839 0.148143 0.466982 Ni\n0.829304 0.681161 0.148143 Ni\n0.170696 0.318839 0.851857 Ni\n0.318839 0.851857 0.170696 Ni\n0.466982 0.318839 0.148143 Ni\n0.681161 0.851857 0.533018 Ni\n0.533018 0.681161 0.851857 Ni\n0.681161 0.148143 0.829304 Ni\n0.318839 0.466982 0.148143 Ni\n0.681161 0.533018 0.851857 Ni\n0.851857 0.318839 0.170696 Ni\n0.148143 0.318839 0.466982 Ni\n0.170696 0.851857 0.318839 Ni\n0.533018 0.851857 0.681161 Ni\n0.851857 0.170696 0.318839 Ni\n0.651851 0.418962 0.418962 Ni\n0.418962 0.651851 0.418962 Ni\n0.767110 0.767110 0.348149 Ni\n0.000000 0.581038 0.232890 Ni\n0.767110 0.418962 0.000000 Ni\n0.581038 0.000000 0.232890 Ni\n0.418962 0.767110 0.000000 Ni\n0.418962 0.418962 0.651851 Ni\n0.232890 0.232890 0.651851 Ni\n0.000000 0.418962 0.767110 Ni\n0.418962 0.000000 0.767110 Ni\n0.581038 0.348149 0.581038 Ni\n0.348149 0.581038 0.581038 Ni\n0.767110 0.000000 0.418962 Ni\n0.651851 0.232890 0.232890 Ni\n0.232890 0.651851 0.232890 Ni\n0.000000 0.767110 0.418962 Ni\n0.348149 0.767110 0.767110 Ni\n0.000000 0.232890 0.581038 Ni\n0.232890 0.000000 0.581038 Ni\n0.767110 0.348149 0.767110 Ni\n0.581038 0.232890 0.000000 Ni\n0.232890 0.581038 0.000000 Ni\n0.581038 0.581038 0.348149 Ni\n0.250000 0.500000 0.750000 Ni\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.500000 0.250000 0.750000 Ni\n0.500000 0.750000 0.250000 Ni\n0.750000 0.500000 0.250000 Ni\n0.856524 0.000000 0.856524 Ni\n0.856524 0.856524 0.000000 Ni\n0.143476 0.143476 0.000000 Ni\n0.000000 0.856524 0.856524 Ni\n0.000000 0.143476 0.143476 Ni\n0.143476 0.000000 0.143476 Ni\n0.707932 0.000000 0.707932 C\n0.707932 0.707932 0.000000 C\n0.292068 0.292068 0.000000 C\n0.000000 0.707932 0.707932 C\n0.000000 0.292068 0.292068 C\n0.292068 0.000000 0.292068 C\n",
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{
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"structure_string": "Na4 Sr1 U3 O12\n1.0\n-4.345429 4.345429 4.345429\n4.345429 -4.345429 4.345429\n4.345429 4.345429 -4.345429\nNa Sr U O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.276352 0.276352 O\n0.000000 0.723648 0.723648 O\n0.276352 0.000000 0.276352 O\n0.723648 0.000000 0.723648 O\n0.276352 0.276352 0.000000 O\n0.723648 0.723648 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sr",
"U",
"O"
],
"chemical_system": "Na-O-Sr-U",
"density": 5.492681426299987,
"density_atomic": 0.06093573153386494,
"volume": 328.2146533169136,
"volume_molar": 9.882774208845273,
"formula_full": "Na4 Sr1 U3 O12",
"formula_reduced": "Na4SrU3O12",
"formula_anonymous": "AB3C4D12",
"energy": -162.97395911,
"energy_per_atom": -8.148697955500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.72995911,
"band_gap": 2.0816,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.374000Z",
"spacegroup": 229
},
{
"id": "mp-1147549",
"created_at": "2022-09-04T14:47:07.236682Z",
"structure_string": "Ba4 Ca1 Bi3 O12\n1.0\n-4.380565 4.380565 4.380565\n4.380565 -4.380565 4.380565\n4.380565 4.380565 -4.380565\nBa Ca Bi O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.739824 0.000000 0.739824 O\n0.750000 0.250000 0.500000 O\n0.739824 0.739824 0.000000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.739824 0.739824 O\n0.000000 0.260176 0.260176 O\n0.260176 0.000000 0.260176 O\n0.250000 0.500000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.260176 0.260176 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ca",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O",
"density": 6.955046954660102,
"density_atomic": 0.05948118576438136,
"volume": 336.24077501118745,
"volume_molar": 10.124446381844306,
"formula_full": "Ba4 Ca1 Bi3 O12",
"formula_reduced": "Ba4Ca(BiO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -127.97847196,
"energy_per_atom": -6.398923598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.73447195999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.923000Z",
"spacegroup": 229
}
]
}