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{
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{
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{
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"structure_string": "Tm1 Mn12\n1.0\n-4.147883 4.147883 2.312528\n4.147883 -4.147883 2.312528\n4.147883 4.147883 -2.312528\nTm Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.361573 0.000000 0.361573 Mn\n0.638427 0.000000 0.638427 Mn\n0.000000 0.638427 0.638427 Mn\n0.000000 0.361573 0.361573 Mn\n0.273880 0.500000 0.773880 Mn\n0.726120 0.500000 0.226120 Mn\n0.500000 0.726120 0.226120 Mn\n0.500000 0.273880 0.773880 Mn\n",
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{
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"structure_string": "Ca62 Sn40\n1.0\n-6.285881 6.285881 20.111175\n6.285881 -6.285881 20.111175\n6.285881 6.285881 -20.111175\nCa Sn\n62 40\ndirect\n0.558896 0.849806 0.134588 Ca\n0.202326 0.074582 0.701346 Ca\n0.164000 0.664000 0.500000 Ca\n0.573515 0.073515 0.500000 Ca\n0.664000 0.164000 0.500000 Ca\n0.926485 0.426485 0.500000 Ca\n0.499021 0.797674 0.872256 Ca\n0.157684 0.001150 0.264512 Ca\n0.736638 0.893172 0.735488 Ca\n0.797674 0.925418 0.298654 Ca\n0.998850 0.263362 0.156534 Ca\n0.342316 0.606828 0.843466 Ca\n0.842316 0.998850 0.735488 Ca\n0.574582 0.702326 0.701346 Ca\n0.941104 0.075692 0.290910 Ca\n0.663164 0.163164 0.826328 Ca\n0.425418 0.297674 0.298654 Ca\n0.373236 0.500980 0.298654 Ca\n0.424308 0.558896 0.709090 Ca\n0.075692 0.784783 0.134588 Ca\n0.000980 0.873236 0.298654 Ca\n0.500980 0.202326 0.127744 Ca\n0.336000 0.836000 0.500000 Ca\n0.336836 0.836836 0.173672 Ca\n0.999020 0.126764 0.701346 Ca\n0.236638 0.501150 0.843466 Ca\n0.215217 0.349806 0.290910 Ca\n0.893172 0.157684 0.156534 Ca\n0.925418 0.626764 0.127744 Ca\n0.126764 0.425418 0.127744 Ca\n0.250000 0.750000 0.500000 Ca\n0.715217 0.424308 0.865412 Ca\n0.393172 0.236638 0.735488 Ca\n0.763362 0.498850 0.156534 Ca\n0.073515 0.573515 0.500000 Ca\n0.501150 0.657684 0.264512 Ca\n0.702326 0.000980 0.127744 Ca\n0.784783 0.650194 0.709090 Ca\n0.284783 0.575692 0.134588 Ca\n0.074582 0.373236 0.872256 Ca\n0.836000 0.336000 0.500000 Ca\n0.873236 0.574582 0.872256 Ca\n0.106828 0.842316 0.843466 Ca\n0.849806 0.715217 0.290910 Ca\n0.657684 0.393172 0.156534 Ca\n0.001150 0.736638 0.843466 Ca\n0.750000 0.250000 0.500000 Ca\n0.150194 0.284783 0.709090 Ca\n0.836836 0.663164 0.500000 Ca\n0.349806 0.058896 0.134588 Ca\n0.498850 0.342316 0.735488 Ca\n0.058896 0.924308 0.709090 Ca\n0.650194 0.941104 0.865412 Ca\n0.426485 0.926485 0.500000 Ca\n0.606828 0.763362 0.264512 Ca\n0.575692 0.441104 0.290910 Ca\n0.263362 0.106828 0.264512 Ca\n0.924308 0.215217 0.865412 Ca\n0.441104 0.150194 0.865412 Ca\n0.626764 0.499021 0.701346 Ca\n0.297674 0.999020 0.872256 Ca\n0.163164 0.336836 0.500000 Ca\n0.726886 0.624194 0.500000 Sn\n0.362748 0.555432 0.500000 Sn\n0.327017 0.327017 0.000000 Sn\n0.827017 0.827017 0.000000 Sn\n0.375806 0.875806 0.102692 Sn\n0.462997 0.283953 0.500000 Sn\n0.962997 0.462997 0.179044 Sn\n0.055432 0.862748 0.500000 Sn\n0.911923 0.411923 0.323847 Sn\n0.444568 0.944568 0.807316 Sn\n0.904912 0.904912 0.000000 Sn\n0.588077 0.911923 0.500000 Sn\n0.226886 0.726886 0.102692 Sn\n0.716047 0.216047 0.179044 Sn\n0.137252 0.637252 0.192684 Sn\n0.595088 0.595088 0.000000 Sn\n0.773114 0.273114 0.897308 Sn\n0.862748 0.362748 0.807316 Sn\n0.124194 0.226886 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.944568 0.137252 0.500000 Sn\n0.273114 0.375806 0.500000 Sn\n0.404912 0.404912 0.000000 Sn\n0.095088 0.095088 0.000000 Sn\n0.624194 0.124194 0.897308 Sn\n0.250000 0.250000 0.000000 Sn\n0.037003 0.537003 0.820956 Sn\n0.783953 0.962997 0.500000 Sn\n0.216047 0.037003 0.500000 Sn\n0.875806 0.773114 0.500000 Sn\n0.672983 0.672983 0.000000 Sn\n0.411923 0.088077 0.500000 Sn\n0.555432 0.055432 0.192684 Sn\n0.000000 0.000000 0.000000 Sn\n0.088077 0.588077 0.676153 Sn\n0.283953 0.783953 0.820956 Sn\n0.637252 0.444568 0.500000 Sn\n0.172983 0.172983 0.000000 Sn\n0.750000 0.750000 0.000000 Sn\n0.537003 0.716047 0.500000 Sn\n",
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"id": "mp-684963",
"created_at": "2022-09-04T14:41:46.918143Z",
"structure_string": "Fe3 Se4\n1.0\n4.550572 0.000000 0.000000\n-2.191206 -4.772906 0.000000\n-2.235283 0.820823 -5.050466\nFe Se\n3 4\ndirect\n0.320836 0.268706 0.362389 Fe\n0.000000 0.500000 0.500000 Fe\n0.679164 0.731294 0.637611 Fe\n0.666209 0.025906 0.305809 Se\n0.118681 0.331248 0.919644 Se\n0.881319 0.668752 0.080356 Se\n0.333791 0.974094 0.694191 Se\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Fe",
"Se"
],
"chemical_system": "Fe-Se",
"density": 7.317335355097637,
"density_atomic": 0.06381425696038394,
"volume": 109.69335589609103,
"volume_molar": 9.436983280614802,
"formula_full": "Fe3 Se4",
"formula_reduced": "Fe3Se4",
"formula_anonymous": "A3B4",
"energy": -39.88649299,
"energy_per_atom": -5.6980704271428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.99849299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2077234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.199000Z",
"spacegroup": 2
},
{
"id": "mp-1106184",
"created_at": "2022-09-04T14:41:51.118403Z",
"structure_string": "Mn4 B16\n1.0\n5.363880 0.000000 0.000000\n0.000000 5.443681 0.000000\n0.000000 2.298075 4.970371\nMn B\n4 16\ndirect\n0.999452 0.729478 0.276335 Mn\n0.499452 0.270522 0.223665 Mn\n0.000548 0.270522 0.723665 Mn\n0.500548 0.729478 0.776335 Mn\n0.179689 0.129838 0.126631 B\n0.679689 0.870162 0.373369 B\n0.820311 0.870162 0.873369 B\n0.320311 0.129838 0.626631 B\n0.185880 0.635850 0.637549 B\n0.685880 0.364150 0.862451 B\n0.814120 0.364150 0.362451 B\n0.314120 0.635850 0.137549 B\n0.130764 0.329418 0.325625 B\n0.630764 0.670582 0.174375 B\n0.869236 0.670582 0.674375 B\n0.369236 0.329418 0.825625 B\n0.130560 0.837335 0.841222 B\n0.630560 0.162665 0.658778 B\n0.869440 0.162665 0.158778 B\n0.369440 0.837335 0.341222 B\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mn",
"B"
],
"chemical_system": "B-Mn",
"density": 4.4934574629654485,
"density_atomic": 0.13780642555572079,
"volume": 145.1311135844909,
"volume_molar": 4.369999973306762,
"formula_full": "Mn4 B16",
"formula_reduced": "MnB4",
"formula_anonymous": "AB4",
"energy": -149.3100111,
"energy_per_atom": -7.465500555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.3100111,
"band_gap": 0.0053,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.77e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.183000Z",
"spacegroup": 14
}
]
}