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{
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{
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"created_at": "2022-09-04T14:41:50.250048Z",
"structure_string": "Ti3 Sn5 S12\n1.0\n3.644594 0.000000 0.000000\n0.000000 9.133569 0.000000\n0.000000 0.238648 13.643722\nTi Sn S\n3 5 12\ndirect\n0.000000 0.157784 0.952804 Ti\n0.500000 0.329499 0.444832 Ti\n0.500000 0.844036 0.046652 Ti\n0.500000 0.969607 0.675444 Sn\n0.500000 0.457417 0.833479 Sn\n0.000000 0.039022 0.329708 Sn\n0.000000 0.545231 0.170334 Sn\n0.000000 0.657168 0.549037 Sn\n0.500000 0.836132 0.490534 S\n0.500000 0.315062 0.009596 S\n0.000000 0.176422 0.506712 S\n0.000000 0.684878 0.992202 S\n0.000000 0.772440 0.718711 S\n0.000000 0.264286 0.790022 S\n0.500000 0.236990 0.284547 S\n0.500000 0.737577 0.211340 S\n0.500000 0.473162 0.602833 S\n0.500000 0.990951 0.896285 S\n0.000000 0.503410 0.391098 S\n0.000000 0.008926 0.103830 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Sn",
"S"
],
"chemical_system": "S-Sn-Ti",
"density": 4.101972211426398,
"density_atomic": 0.04403595953646874,
"volume": 454.17427508163723,
"volume_molar": 13.6755070705629,
"formula_full": "Ti3 Sn5 S12",
"formula_reduced": "Ti3Sn5S12",
"formula_anonymous": "A3B5C12",
"energy": -115.21140417,
"energy_per_atom": -5.7605702085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.17540417,
"band_gap": 0.3710000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.809000Z",
"spacegroup": 6
},
{
"id": "mp-694158",
"created_at": "2022-09-04T14:47:58.664727Z",
"structure_string": "Tl8 Sn10 S24\n1.0\n7.503992 0.000000 0.000000\n-3.687177 9.160628 0.000000\n-0.036952 -4.859672 16.674093\nTl Sn S\n8 10 24\ndirect\n0.312608 0.357662 0.701983 Tl\n0.687392 0.642338 0.298017 Tl\n0.101407 0.753216 0.854664 Tl\n0.898593 0.246784 0.145336 Tl\n0.417406 0.927568 0.612654 Tl\n0.582594 0.072432 0.387346 Tl\n0.624624 0.803747 0.856832 Tl\n0.375376 0.196253 0.143168 Tl\n0.683147 0.409375 0.582497 Sn\n0.316853 0.590625 0.417503 Sn\n0.017771 0.129102 0.597244 Sn\n0.982229 0.870898 0.402756 Sn\n0.884462 0.571826 0.729986 Sn\n0.115538 0.428174 0.270014 Sn\n0.687589 0.232337 0.947510 Sn\n0.312411 0.767663 0.052490 Sn\n0.184713 0.235074 0.942123 Sn\n0.815287 0.764926 0.057877 Sn\n0.471583 0.632273 0.521906 S\n0.528417 0.367727 0.478094 S\n0.012132 0.616449 0.545553 S\n0.987868 0.383551 0.454447 S\n0.730512 0.319639 0.721501 S\n0.269488 0.680361 0.278499 S\n0.330362 0.097648 0.672821 S\n0.669638 0.902352 0.327179 S\n0.881979 0.866089 0.592704 S\n0.118021 0.133911 0.407296 S\n0.810437 0.098161 0.670682 S\n0.189563 0.901839 0.329318 S\n0.210461 0.556031 0.798137 S\n0.789539 0.443969 0.201863 S\n0.337429 0.098231 0.908014 S\n0.662571 0.901769 0.091986 S\n0.693425 0.557296 0.803253 S\n0.306575 0.442704 0.196747 S\n0.961895 0.663640 0.007984 S\n0.038105 0.336360 0.992016 S\n0.469958 0.645067 0.016852 S\n0.530042 0.354933 0.983148 S\n0.170354 0.906838 0.087592 S\n0.829646 0.093162 0.912408 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 5.203463530441292,
"density_atomic": 0.03664286825656509,
"volume": 1146.198482769566,
"volume_molar": 16.434687147944672,
"formula_full": "Tl8 Sn10 S24",
"formula_reduced": "Tl4Sn5S12",
"formula_anonymous": "A4B5C12",
"energy": -112.39549177,
"energy_per_atom": -2.6760831373809526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.32349177000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.909000Z",
"spacegroup": 2
}
]
}