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{
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{
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{
"id": "mp-1232262",
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{
"id": "mp-1232263",
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"structure_string": "Tm8 Mg4 S16\n1.0\n13.346541 0.000000 0.000000\n0.000000 7.787601 0.000000\n0.000000 0.000000 6.479343\nTm Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.233212 0.750000 0.001408 Tm\n0.766788 0.250000 0.998592 Tm\n0.266788 0.250000 0.501408 Tm\n0.733212 0.750000 0.498592 Tm\n0.093110 0.250000 0.923382 Mg\n0.906890 0.750000 0.076618 Mg\n0.406890 0.750000 0.423382 Mg\n0.593110 0.250000 0.576618 Mg\n0.168795 0.006573 0.739489 S\n0.831205 0.993427 0.260511 S\n0.331205 0.993427 0.239489 S\n0.668795 0.006573 0.760511 S\n0.668795 0.493427 0.760511 S\n0.331205 0.506573 0.239489 S\n0.831205 0.506573 0.260511 S\n0.168795 0.493427 0.739489 S\n0.072115 0.750000 0.249925 S\n0.927885 0.250000 0.750075 S\n0.427885 0.250000 0.749925 S\n0.572115 0.750000 0.250075 S\n0.091575 0.250000 0.292357 S\n0.908425 0.750000 0.707643 S\n0.408425 0.750000 0.792357 S\n0.591575 0.250000 0.207643 S\n",
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{
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"structure_string": "Tm4 Mg2 S8\n1.0\n0.000000 5.538925 5.538925\n5.538925 0.000000 5.538925\n5.538925 5.538925 0.000000\nTm Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Tm\n0.625000 0.625000 0.125000 Tm\n0.125000 0.625000 0.625000 Tm\n0.625000 0.625000 0.625000 Tm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.380338 0.380338 0.380338 S\n0.858986 0.380338 0.380338 S\n0.380338 0.858986 0.380338 S\n0.380338 0.380338 0.858986 S\n0.869662 0.869662 0.391014 S\n0.869662 0.391014 0.869662 S\n0.391014 0.869662 0.869662 S\n0.869662 0.869662 0.869662 S\n",
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{
"id": "mp-1238772",
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"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",
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{
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"id": "mp-1246823",
"created_at": "2022-09-04T14:47:25.373302Z",
"structure_string": "Y2 Mg2 Ti2 S8\n1.0\n6.729743 -0.000352 3.885647\n2.241690 6.155835 3.887838\n0.085866 0.063366 7.622514\nY Mg Ti S\n2 2 2 8\ndirect\n0.500002 0.500015 0.499980 Y\n0.999999 0.499993 0.500011 Y\n0.877088 0.872848 0.872972 Mg\n0.122913 0.127159 0.127031 Mg\n0.500000 0.499995 0.999999 Ti\n0.500000 0.999996 0.500005 Ti\n0.720425 0.753402 0.753408 S\n0.268163 0.232297 0.731499 S\n0.268028 0.731490 0.232347 S\n0.727219 0.246529 0.246653 S\n0.731958 0.268510 0.767643 S\n0.272784 0.753466 0.753343 S\n0.279572 0.246588 0.246608 S\n0.731854 0.767709 0.268501 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ti",
"S"
],
"chemical_system": "Mg-S-Ti-Y",
"density": 3.0736903550748367,
"density_atomic": 0.04478203312880856,
"volume": 312.6253772295504,
"volume_molar": 13.447671620174653,
"formula_full": "Y2 Mg2 Ti2 S8",
"formula_reduced": "YMgTiS4",
"formula_anonymous": "ABCD4",
"energy": -91.00076644,
"energy_per_atom": -6.500054745714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.97676644,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.533000Z",
"spacegroup": 74
},
{
"id": "mp-1247188",
"created_at": "2022-09-04T14:46:25.259613Z",
"structure_string": "Mg2 Ti3 W1 S8\n1.0\n6.319406 -0.019167 3.604261\n2.084789 5.972124 3.610706\n-0.038244 -0.019269 7.274762\nMg Ti W S\n2 3 1 8\ndirect\n0.874879 0.874746 0.874903 Mg\n0.125122 0.125267 0.125090 Mg\n0.500009 0.499997 0.000007 Ti\n0.999989 0.499988 0.500025 Ti\n0.499992 0.999988 0.500003 Ti\n0.499992 0.500028 0.499986 W\n0.740103 0.740504 0.740131 S\n0.258843 0.259216 0.722949 S\n0.259439 0.722562 0.259459 S\n0.722940 0.259199 0.258836 S\n0.740553 0.277436 0.740527 S\n0.277064 0.740788 0.741168 S\n0.259897 0.259491 0.259877 S\n0.741182 0.740785 0.277039 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"W",
"S"
],
"chemical_system": "Mg-S-Ti-W",
"density": 3.8063400963367413,
"density_atomic": 0.05073144704371618,
"volume": 275.96295425864656,
"volume_molar": 11.87062682207865,
"formula_full": "Mg2 Ti3 W1 S8",
"formula_reduced": "Mg2Ti3WS8",
"formula_anonymous": "AB2C3D8",
"energy": -92.29602722,
"energy_per_atom": -6.592573372857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.27202722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3906704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.239000Z",
"spacegroup": 166
}
]
}