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{
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{
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{
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{
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{
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"structure_string": "Sr2 Ca4 N4\n1.0\n3.493314 0.000000 0.000000\n0.000000 3.774130 0.000000\n0.000000 0.000000 14.459039\nSr Ca N\n2 4 4\ndirect\n0.536351 0.250000 0.250000 Sr\n0.463649 0.750000 0.750000 Sr\n0.236210 0.250000 0.931713 Ca\n0.236210 0.250000 0.568287 Ca\n0.763790 0.750000 0.068287 Ca\n0.763790 0.750000 0.431713 Ca\n0.192001 0.250000 0.398757 N\n0.192001 0.250000 0.101243 N\n0.807999 0.750000 0.601243 N\n0.807999 0.750000 0.898757 N\n",
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{
"id": "mp-756600",
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"structure_string": "Li7 Mn5 O12\n1.0\n4.405171 2.576551 0.000000\n-4.405171 2.576551 0.000000\n0.000000 1.645927 9.526755\nLi Mn O\n7 5 12\ndirect\n0.742712 0.257288 0.500000 Li\n0.824572 0.651449 0.264515 Li\n0.678437 0.847670 0.734440 Li\n0.348551 0.175428 0.735485 Li\n0.152330 0.321563 0.265560 Li\n0.255940 0.744060 0.000000 Li\n0.078859 0.921141 0.500000 Li\n0.926919 0.073081 0.000000 Mn\n0.995389 0.508033 0.740078 Mn\n0.491967 0.004611 0.259922 Mn\n0.585449 0.414551 0.000000 Mn\n0.419400 0.580600 0.500000 Mn\n0.059428 0.251239 0.622782 O\n0.748761 0.940572 0.377218 O\n0.840175 0.344091 0.126405 O\n0.655909 0.159825 0.873595 O\n0.695883 0.550337 0.616931 O\n0.449663 0.304117 0.383069 O\n0.578956 0.720049 0.107386 O\n0.279951 0.421044 0.892614 O\n0.349831 0.837839 0.630725 O\n0.162161 0.650169 0.369275 O\n0.244371 0.065612 0.121251 O\n0.934388 0.755629 0.878749 O\n",
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{
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{
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"id": "mp-1198334",
"created_at": "2022-09-04T14:42:52.826587Z",
"structure_string": "Tl4 Fe2 H24 S4 O28\n1.0\n12.781372 0.000000 0.000000\n0.000000 6.376944 0.000000\n0.000000 2.451805 8.995393\nTl Fe H S O\n4 2 24 4 28\ndirect\n0.139006 0.654253 0.620788 Tl\n0.639006 0.345747 0.879212 Tl\n0.860994 0.345747 0.379212 Tl\n0.360994 0.654253 0.120788 Tl\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.402801 0.676272 0.718688 H\n0.902801 0.323728 0.781312 H\n0.597199 0.323728 0.281312 H\n0.097199 0.676272 0.218688 H\n0.372166 0.906748 0.745903 H\n0.872166 0.093252 0.754097 H\n0.627834 0.093252 0.254097 H\n0.127834 0.906748 0.245903 H\n0.397967 0.069691 0.225769 H\n0.897967 0.930309 0.274231 H\n0.602033 0.930309 0.774231 H\n0.102033 0.069691 0.725769 H\n0.311451 0.008107 0.350741 H\n0.811451 0.991893 0.149259 H\n0.688549 0.991893 0.649259 H\n0.188549 0.008107 0.850741 H\n0.564220 0.660071 0.401338 H\n0.064220 0.339929 0.098662 H\n0.435780 0.339929 0.598662 H\n0.935780 0.660071 0.901338 H\n0.644670 0.673994 0.526390 H\n0.144670 0.326006 0.973610 H\n0.355330 0.326006 0.473610 H\n0.855330 0.673994 0.026390 H\n0.360512 0.264492 0.903710 S\n0.860512 0.735508 0.596290 S\n0.639488 0.735508 0.096290 S\n0.139488 0.264492 0.403710 S\n0.267954 0.401232 0.915860 O\n0.767954 0.598768 0.584140 O\n0.732046 0.598768 0.084140 O\n0.232046 0.401232 0.415860 O\n0.424412 0.220673 0.042372 O\n0.924412 0.779327 0.457628 O\n0.575588 0.779327 0.957628 O\n0.075588 0.220673 0.542372 O\n0.427415 0.387831 0.776460 O\n0.927415 0.612169 0.723540 O\n0.572585 0.612169 0.223540 O\n0.072585 0.387831 0.276460 O\n0.324725 0.054471 0.875409 O\n0.824725 0.945529 0.624591 O\n0.675275 0.945529 0.124591 O\n0.175275 0.054471 0.375409 O\n0.388175 0.831182 0.668404 O\n0.888175 0.168818 0.831596 O\n0.611825 0.168818 0.331596 O\n0.111825 0.831182 0.168404 O\n0.384705 0.976308 0.327646 O\n0.884705 0.023692 0.172354 O\n0.615295 0.023692 0.672354 O\n0.115295 0.976308 0.827646 O\n0.569905 0.699763 0.496769 O\n0.069905 0.300237 0.003231 O\n0.430095 0.300237 0.503231 O\n0.930095 0.699763 0.996769 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Tl",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-O-S-Tl",
"density": 3.464439042752112,
"density_atomic": 0.0845632117269204,
"volume": 733.1793428118166,
"volume_molar": 7.121466459253313,
"formula_full": "Tl4 Fe2 H24 S4 O28",
"formula_reduced": "Tl2FeH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -355.17520338,
"energy_per_atom": -5.728632312580646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.42720338,
"band_gap": 3.9101,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.408000Z",
"spacegroup": 14
}
]
}