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{
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{
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{
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"structure_string": "Mg2 V4 S8\n1.0\n0.000000 5.142350 5.142350\n5.142350 0.000000 5.142350\n5.142350 5.142350 0.000000\nMg V S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.125000 0.125000 V\n0.886391 0.340828 0.886391 S\n0.363609 0.363609 0.909172 S\n0.363609 0.363609 0.363609 S\n0.909172 0.363609 0.363609 S\n0.886391 0.886391 0.886391 S\n0.340828 0.886391 0.886391 S\n0.363609 0.909172 0.363609 S\n0.886391 0.886391 0.340828 S\n",
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{
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{
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"structure_string": "Mg2 V4 S10\n1.0\n3.921101 0.000000 0.000000\n0.000000 5.982388 0.000000\n0.000000 0.000000 14.381710\nMg V S\n2 4 10\ndirect\n0.500000 0.634475 0.000000 Mg\n0.000000 0.365525 0.500000 Mg\n0.000000 0.082580 0.847662 V\n0.500000 0.917420 0.652338 V\n0.500000 0.917420 0.347662 V\n0.000000 0.082580 0.152338 V\n0.500000 0.073663 0.500000 S\n0.000000 0.926337 0.000000 S\n0.500000 0.880568 0.819599 S\n0.000000 0.119432 0.680401 S\n0.500000 0.880568 0.180401 S\n0.000000 0.119432 0.319599 S\n0.000000 0.423463 0.109565 S\n0.500000 0.576537 0.390435 S\n0.500000 0.576537 0.609565 S\n0.000000 0.423463 0.890435 S\n",
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{
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"structure_string": "Mg2 V4 S8\n1.0\n-3.548791 3.548791 5.327108\n3.548791 -3.548791 5.327108\n3.548791 3.548791 -5.327108\nMg V S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.875000 0.125000 0.250000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.658559 0.894619 0.763940 S\n0.105381 0.869321 0.763940 S\n0.105381 0.341441 0.236060 S\n0.091441 0.355381 0.736060 S\n0.619321 0.355381 0.263940 S\n0.644619 0.380679 0.736060 S\n0.130679 0.894619 0.236060 S\n0.644619 0.908559 0.263940 S\n",
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{
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{
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{
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"structure_string": "Tm16 Mg8 S32\n1.0\n12.498700 0.000000 0.000000\n0.000000 7.452552 0.000000\n0.000000 0.000000 12.694889\nTm Mg S\n16 8 32\ndirect\n0.109150 0.882515 0.685934 Tm\n0.890850 0.117485 0.185934 Tm\n0.390850 0.882515 0.185934 Tm\n0.609150 0.117485 0.685934 Tm\n0.127970 0.381318 0.326334 Tm\n0.872030 0.618682 0.826334 Tm\n0.372030 0.381318 0.826334 Tm\n0.627970 0.618682 0.326334 Tm\n0.133569 0.629018 0.991520 Tm\n0.866431 0.370982 0.491520 Tm\n0.366431 0.629018 0.491520 Tm\n0.633569 0.370982 0.991520 Tm\n0.133666 0.129125 0.990596 Tm\n0.866334 0.870875 0.490596 Tm\n0.366334 0.129125 0.490596 Tm\n0.633666 0.870875 0.990596 Tm\n0.110017 0.380803 0.689978 Mg\n0.889983 0.619197 0.189978 Mg\n0.389983 0.380803 0.189978 Mg\n0.610017 0.619197 0.689978 Mg\n0.126083 0.878051 0.321889 Mg\n0.873917 0.121949 0.821889 Mg\n0.373917 0.878051 0.821889 Mg\n0.626083 0.121949 0.321889 Mg\n0.013546 0.876788 0.877062 S\n0.986454 0.123212 0.377062 S\n0.486454 0.876788 0.377062 S\n0.513546 0.123212 0.877062 S\n0.033682 0.376181 0.131140 S\n0.966318 0.623819 0.631140 S\n0.466318 0.376181 0.631140 S\n0.533682 0.623819 0.131140 S\n0.020831 0.374354 0.870389 S\n0.979169 0.625646 0.370389 S\n0.479169 0.374354 0.370389 S\n0.520831 0.625646 0.870389 S\n0.041354 0.873855 0.136342 S\n0.958646 0.126145 0.636342 S\n0.458646 0.873855 0.636342 S\n0.541354 0.126145 0.136342 S\n0.213423 0.879847 0.503946 S\n0.786577 0.120153 0.003946 S\n0.286577 0.879847 0.003946 S\n0.713423 0.120153 0.503946 S\n0.213978 0.379659 0.517947 S\n0.786022 0.620341 0.017947 S\n0.286022 0.379659 0.017947 S\n0.713978 0.620341 0.517947 S\n0.231528 0.129494 0.776664 S\n0.768472 0.870506 0.276664 S\n0.268472 0.129494 0.276664 S\n0.731528 0.870506 0.776664 S\n0.231924 0.632222 0.777260 S\n0.768076 0.367778 0.277260 S\n0.268076 0.632222 0.277260 S\n0.731924 0.367778 0.777260 S\n",
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{
"id": "mp-1232191",
"created_at": "2022-09-04T14:46:35.130647Z",
"structure_string": "Tm4 Mg4 S12\n1.0\n6.994422 0.000000 -2.896384\n0.000000 11.561770 0.000000\n-1.586679 0.000000 6.945426\nTm Mg S\n4 4 12\ndirect\n0.027457 0.000000 0.246589 Tm\n0.972543 0.000000 0.753411 Tm\n0.527457 0.500000 0.246589 Tm\n0.472543 0.500000 0.753411 Tm\n0.000000 0.339640 0.000000 Mg\n0.000000 0.660360 0.000000 Mg\n0.500000 0.839640 0.000000 Mg\n0.500000 0.160360 0.000000 Mg\n0.225975 0.149205 0.146784 S\n0.774025 0.850795 0.853216 S\n0.774025 0.149205 0.853216 S\n0.225975 0.850795 0.146784 S\n0.725975 0.649205 0.146784 S\n0.274025 0.350795 0.853216 S\n0.274025 0.649205 0.853216 S\n0.725975 0.350795 0.146784 S\n0.293611 0.000000 0.701734 S\n0.706389 0.000000 0.298266 S\n0.793611 0.500000 0.701734 S\n0.206389 0.500000 0.298266 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tm",
"density": 3.7804523254428135,
"density_atomic": 0.03932917267822891,
"volume": 508.5283680800948,
"volume_molar": 15.312147065157113,
"formula_full": "Tm4 Mg4 S12",
"formula_reduced": "TmMgS3",
"formula_anonymous": "ABC3",
"energy": -105.06507571,
"energy_per_atom": -5.2532537855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.02907571,
"band_gap": 0.2669000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9990781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.942000Z",
"spacegroup": 12
},
{
"id": "mp-1238772",
"created_at": "2022-09-04T14:47:47.059020Z",
"structure_string": "Tm2 Mg2 S6\n1.0\n5.991995 3.551240 0.000000\n-5.991995 3.551240 0.000000\n0.000000 3.026693 5.889509\nTm Mg S\n2 2 6\ndirect\n0.200295 0.200295 0.686406 Tm\n0.799705 0.799705 0.313594 Tm\n0.336963 0.663037 0.000000 Mg\n0.663037 0.336963 0.000000 Mg\n0.111008 0.778889 0.803859 S\n0.888992 0.221111 0.196141 S\n0.221111 0.888992 0.196141 S\n0.778889 0.111008 0.803859 S\n0.461959 0.461959 0.259890 S\n0.538041 0.538041 0.740110 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tm",
"density": 3.835026800798248,
"density_atomic": 0.03989692721665607,
"volume": 250.64586918426204,
"volume_molar": 15.094247051401723,
"formula_full": "Tm2 Mg2 S6",
"formula_reduced": "TmMgS3",
"formula_anonymous": "ABC3",
"energy": -52.17558768,
"energy_per_atom": -5.217558768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.15758768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.534000Z",
"spacegroup": 12
}
]
}