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{
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{
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{
"id": "mp-1212785",
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{
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"structure_string": "Rh8 O12\n1.0\n5.260030 0.000000 0.000000\n0.000000 5.453001 0.000000\n0.000000 0.000000 7.375850\nRh O\n8 12\ndirect\n0.749682 0.030092 0.107313 Rh\n0.749682 0.469908 0.892687 Rh\n0.750318 0.530092 0.392687 Rh\n0.750318 0.969908 0.607313 Rh\n0.250318 0.969908 0.892687 Rh\n0.250318 0.530092 0.107313 Rh\n0.249682 0.469908 0.607313 Rh\n0.249682 0.030092 0.392687 Rh\n0.050120 0.250000 0.000000 O\n0.449880 0.750000 0.500000 O\n0.949880 0.750000 0.000000 O\n0.550120 0.250000 0.500000 O\n0.607223 0.112046 0.848913 O\n0.607223 0.387954 0.151087 O\n0.892777 0.612046 0.651087 O\n0.892777 0.887954 0.348913 O\n0.392777 0.887954 0.151087 O\n0.392777 0.612046 0.848913 O\n0.107223 0.387954 0.348913 O\n0.107223 0.112046 0.651087 O\n",
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{
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"structure_string": "U10 Cl2 O24\n1.0\n4.165411 0.000000 0.000000\n0.000000 7.154015 0.000000\n0.000000 0.000000 19.826213\nU Cl O\n10 2 24\ndirect\n0.000000 0.213324 0.853627 U\n0.000000 0.786676 0.146373 U\n0.000000 0.213324 0.646373 U\n0.000000 0.786676 0.353627 U\n0.000000 0.332051 0.429523 U\n0.000000 0.667949 0.570477 U\n0.000000 0.332051 0.070477 U\n0.000000 0.667949 0.929523 U\n0.000000 0.238959 0.250000 U\n0.000000 0.761041 0.750000 U\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.625212 0.048780 O\n0.000000 0.374788 0.951220 O\n0.000000 0.625212 0.451220 O\n0.000000 0.374788 0.548780 O\n0.000000 0.104299 0.145408 O\n0.000000 0.895701 0.854592 O\n0.000000 0.104299 0.354592 O\n0.000000 0.895701 0.645408 O\n0.500000 0.212610 0.855039 O\n0.500000 0.787390 0.144961 O\n0.500000 0.212610 0.644961 O\n0.500000 0.787390 0.355039 O\n0.500000 0.232494 0.250000 O\n0.500000 0.767506 0.750000 O\n0.000000 0.873496 0.250000 O\n0.000000 0.126504 0.750000 O\n0.500000 0.325237 0.430356 O\n0.500000 0.674763 0.569644 O\n0.500000 0.325237 0.069644 O\n0.500000 0.674763 0.930356 O\n0.000000 0.474187 0.171444 O\n0.000000 0.525813 0.828556 O\n0.000000 0.474187 0.328556 O\n0.000000 0.525813 0.671444 O\n",
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{
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{
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"structure_string": "Dy2 Ga2\n1.0\n2.198707 -5.461403 0.000000\n2.198707 5.461403 0.000000\n0.000000 0.000000 4.029845\nDy Ga\n2 2\ndirect\n0.639581 0.360419 0.750000 Dy\n0.360419 0.639581 0.250000 Dy\n0.923250 0.076750 0.750000 Ga\n0.076750 0.923250 0.250000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Dy",
"Ga"
],
"chemical_system": "Dy-Ga",
"density": 7.968827079386573,
"density_atomic": 0.04133044391016372,
"volume": 96.78095905997142,
"volume_molar": 14.57071395867363,
"formula_full": "Dy2 Ga2",
"formula_reduced": "DyGa",
"formula_anonymous": "AB",
"energy": -17.78490869,
"energy_per_atom": -4.4462271725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.78490869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.653000Z",
"spacegroup": 63
},
{
"id": "mp-669332",
"created_at": "2022-09-04T14:43:40.307369Z",
"structure_string": "Mn12 Bi4\n1.0\n5.486619 -9.333321 0.000000\n5.486619 9.333321 0.000000\n-10.390350 0.000000 3.042121\nMn Bi\n12 4\ndirect\n0.767645 0.000000 0.232355 Mn\n0.375639 0.375639 0.623469 Mn\n0.232355 0.767645 0.000000 Mn\n0.000000 0.232355 0.767645 Mn\n0.767645 0.232355 0.000000 Mn\n0.623469 0.375639 0.375639 Mn\n0.375639 0.623469 0.375639 Mn\n0.624361 0.376531 0.624361 Mn\n0.000000 0.767645 0.232355 Mn\n0.232355 0.000000 0.767645 Mn\n0.376531 0.624361 0.624361 Mn\n0.624361 0.624361 0.376531 Mn\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mn",
"Bi"
],
"chemical_system": "Bi-Mn",
"density": 7.968829792801517,
"density_atomic": 0.05135378955855145,
"volume": 311.564154029129,
"volume_molar": 11.726769945835848,
"formula_full": "Mn12 Bi4",
"formula_reduced": "Mn3Bi",
"formula_anonymous": "AB3",
"energy": -115.42489944,
"energy_per_atom": -7.214056215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.42489944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.8341876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.413000Z",
"spacegroup": 166
},
{
"id": "mp-1178491",
"created_at": "2022-09-04T14:44:16.205181Z",
"structure_string": "Bi4 O4 F4\n1.0\n0.000000 4.585995 5.633952\n3.935363 0.000000 5.633952\n3.935363 4.585995 0.000000\nBi O F\n4 4 4\ndirect\n0.298393 0.701607 0.298393 Bi\n0.548393 0.951607 0.548393 Bi\n0.701607 0.298393 0.701607 Bi\n0.951607 0.548393 0.951607 Bi\n0.632279 0.632279 0.367721 O\n0.367721 0.367721 0.632279 O\n0.882279 0.882279 0.617721 O\n0.617721 0.617721 0.882279 O\n0.125000 0.125000 0.125000 F\n0.125000 0.125000 0.625000 F\n0.625000 0.125000 0.125000 F\n0.125000 0.625000 0.125000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 7.968904168007453,
"density_atomic": 0.0590092008095531,
"volume": 203.3581176387886,
"volume_molar": 10.205426742578531,
"formula_full": "Bi4 O4 F4",
"formula_reduced": "BiOF",
"formula_anonymous": "ABC",
"energy": -68.51665171,
"energy_per_atom": -5.709720975833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.92065171,
"band_gap": 2.3766000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.829000Z",
"spacegroup": 70
}
]
}