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{
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{
"id": "mp-1247134",
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"structure_string": "Mg2 Ti2 W2 S8\n1.0\n6.186041 0.000872 3.571228\n2.045070 6.017521 3.602473\n-0.095875 -0.029772 7.308952\nMg Ti W S\n2 2 2 8\ndirect\n0.873573 0.876099 0.876675 Mg\n0.126343 0.124027 0.123389 Mg\n0.499893 0.499962 0.000320 Ti\n0.499891 0.000239 0.499975 Ti\n0.499085 0.499918 0.499850 W\n0.001134 0.499889 0.499892 W\n0.743761 0.739150 0.739061 S\n0.258732 0.258311 0.724322 S\n0.258681 0.724327 0.258418 S\n0.721059 0.261548 0.261652 S\n0.741249 0.276335 0.740987 S\n0.278971 0.738333 0.738310 S\n0.256359 0.260755 0.260881 S\n0.741273 0.741103 0.276271 S\n",
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{
"id": "mp-1247215",
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},
{
"id": "mp-1246861",
"created_at": "2022-09-04T14:41:53.050042Z",
"structure_string": "Mg2 Ti3 V1 S8\n1.0\n6.347136 0.017599 3.691526\n2.132815 5.976146 3.690629\n0.026211 0.017442 7.337676\nMg Ti V S\n2 3 1 8\ndirect\n0.875199 0.875076 0.874957 Mg\n0.124806 0.124926 0.125043 Mg\n0.500003 0.499993 0.000007 Ti\n0.999998 0.499991 0.500016 Ti\n0.499996 0.999988 0.500011 Ti\n0.499993 0.500020 0.499976 V\n0.740989 0.741015 0.741055 S\n0.260226 0.260199 0.719920 S\n0.260259 0.719977 0.260153 S\n0.720035 0.260221 0.260137 S\n0.739724 0.280032 0.739834 S\n0.279968 0.739769 0.739864 S\n0.259012 0.258979 0.258957 S\n0.739795 0.739808 0.280072 S\n",
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"elements": [
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],
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"density": 2.9931824087550445,
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"formula_full": "Mg2 Ti3 V1 S8",
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"energy": -90.63367106,
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"spacegroup": 166
},
{
"id": "mp-1247189",
"created_at": "2022-09-04T14:41:00.071769Z",
"structure_string": "Mg2 Ti1 V3 S8\n1.0\n6.331393 0.005300 3.673882\n2.114996 5.860544 3.674262\n0.004451 0.003868 7.339951\nMg Ti V S\n2 1 3 8\ndirect\n0.874377 0.875901 0.874625 Mg\n0.125636 0.124103 0.125374 Mg\n0.499991 0.999992 0.500007 Ti\n0.499970 0.500045 0.499952 V\n0.500046 0.499988 0.999992 V\n0.999971 0.499976 0.500061 V\n0.740201 0.738532 0.740111 S\n0.259078 0.262478 0.718437 S\n0.262882 0.712942 0.262570 S\n0.718397 0.262562 0.259145 S\n0.737075 0.287066 0.737407 S\n0.281624 0.737417 0.740854 S\n0.259812 0.261471 0.259904 S\n0.740942 0.737524 0.281562 S\n",
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"elements": [
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"formula_full": "Mg2 Ti1 V3 S8",
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"updated_at": "2021-11-28T01:35:09.701000Z",
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{
"id": "mp-1246558",
"created_at": "2022-09-04T14:45:04.838758Z",
"structure_string": "Mg2 Ti2 V2 S8\n1.0\n6.405574 -0.001088 3.696862\n2.147419 5.902336 3.674051\n0.067638 0.019806 7.276716\nMg Ti V S\n2 2 2 8\ndirect\n0.874251 0.875527 0.875566 Mg\n0.125747 0.124481 0.124432 Mg\n0.500008 0.499994 0.000004 Ti\n0.499989 -0.000001 0.500006 Ti\n0.500007 0.500018 0.499984 V\n0.000004 0.499968 0.500024 V\n0.740470 0.740763 0.740716 S\n0.259988 0.263020 0.716969 S\n0.259954 0.716983 0.263033 S\n0.721701 0.259289 0.259344 S\n0.740024 0.283032 0.736943 S\n0.278301 0.740707 0.740651 S\n0.259528 0.259231 0.259299 S\n0.740033 0.736985 0.283028 S\n",
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"elements": [
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],
"chemical_system": "Mg-S-Ti-V",
"density": 3.05408527263901,
"density_atomic": 0.05121658403873805,
"volume": 273.348960356493,
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"formula_full": "Mg2 Ti2 V2 S8",
"formula_reduced": "MgTiVS4",
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},
{
"id": "mp-1233139",
"created_at": "2022-09-04T14:41:12.241421Z",
"structure_string": "Mg1 Ti4 S8\n1.0\n6.210413 0.000000 3.585583\n2.069597 5.865073 3.586519\n-0.004818 -0.002261 7.179513\nMg Ti S\n1 4 8\ndirect\n0.873054 0.876946 0.876946 Mg\n0.491552 0.024185 0.492711 Ti\n0.024668 0.491982 0.491982 Ti\n0.491552 0.492711 0.024185 Ti\n0.491369 0.491982 0.491982 Ti\n0.739199 0.739046 0.739046 S\n0.254359 0.254772 0.736509 S\n0.254359 0.736509 0.254772 S\n0.736364 0.254494 0.254494 S\n0.254646 0.254494 0.254494 S\n0.738269 0.738324 0.285139 S\n0.282709 0.739046 0.739046 S\n0.738269 0.285139 0.738324 S\n",
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"formula_full": "Mg1 Ti4 S8",
"formula_reduced": "Mg(TiS2)4",
"formula_anonymous": "AB4C8",
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{
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"structure_string": "Mg1 Ti4 S8\n1.0\n6.061639 -3.528464 0.000000\n6.061639 3.528464 0.000000\n4.007729 0.000000 5.756008\nMg Ti S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.745685 0.745685 0.745685 S\n0.254440 0.254440 0.741610 S\n0.741610 0.254440 0.254440 S\n0.254440 0.741610 0.254440 S\n0.254315 0.254315 0.254315 S\n0.745560 0.745560 0.258390 S\n0.745560 0.258390 0.745560 S\n0.258390 0.745560 0.745560 S\n",
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{
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"structure_string": "Mg2 Ti4 S10\n1.0\n3.932516 0.000000 0.000000\n0.000000 6.067630 0.000000\n0.000000 0.000000 14.809985\nMg Ti S\n2 4 10\ndirect\n0.500000 0.596846 0.000000 Mg\n0.000000 0.403154 0.500000 Mg\n0.000000 0.068184 0.849192 Ti\n0.500000 0.931816 0.650808 Ti\n0.500000 0.931816 0.349192 Ti\n0.000000 0.068184 0.150808 Ti\n0.500000 0.091734 0.500000 S\n0.000000 0.908266 0.000000 S\n0.500000 0.864137 0.817960 S\n0.000000 0.135863 0.682040 S\n0.500000 0.864137 0.182040 S\n0.000000 0.135863 0.317960 S\n0.000000 0.414498 0.107964 S\n0.500000 0.585502 0.392036 S\n0.500000 0.585502 0.607964 S\n0.000000 0.414498 0.892036 S\n",
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{
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"structure_string": "Mg2 Ti16 S32\n1.0\n7.015726 0.000000 0.000000\n0.000000 9.905398 0.000000\n0.000000 0.000000 14.009673\nMg Ti S\n2 16 32\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.742084 0.254537 0.872440 Ti\n0.500000 0.994502 0.743299 Ti\n0.242084 0.754537 0.627560 Ti\n0.257916 0.254537 0.872440 Ti\n0.000000 0.494502 0.756701 Ti\n0.000000 0.500000 0.500000 Ti\n0.757916 0.245463 0.372440 Ti\n0.757916 0.754537 0.627560 Ti\n0.742084 0.745463 0.127560 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.005498 0.256701 Ti\n0.257916 0.745463 0.127560 Ti\n0.242084 0.245463 0.372440 Ti\n0.000000 0.505498 0.243299 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.253968 0.753774 S\n0.742926 0.003760 0.873776 S\n0.743905 0.998230 0.624130 S\n0.500000 0.246020 0.752102 S\n0.500000 0.753968 0.746226 S\n0.500000 0.754486 0.503698 S\n0.256095 0.998230 0.624130 S\n0.257074 0.003760 0.873776 S\n0.242926 0.503760 0.626224 S\n0.242926 0.496240 0.373776 S\n0.000000 0.747167 0.503887 S\n0.000000 0.746020 0.747898 S\n0.000000 0.253980 0.252102 S\n0.000000 0.252833 0.496113 S\n0.757074 0.496240 0.373776 S\n0.757074 0.503760 0.626224 S\n0.743905 0.001770 0.375870 S\n0.742926 0.996240 0.126224 S\n0.500000 0.245514 0.496302 S\n0.500000 0.246032 0.253774 S\n0.500000 0.753980 0.247898 S\n0.500000 0.752833 0.003887 S\n0.257074 0.996240 0.126224 S\n0.256095 0.001770 0.375870 S\n0.243905 0.501770 0.124130 S\n0.243905 0.498230 0.875870 S\n0.000000 0.746032 0.246226 S\n0.000000 0.745514 0.003698 S\n0.000000 0.254486 0.996302 S\n0.756095 0.501770 0.124130 S\n0.756095 0.498230 0.875870 S\n0.500000 0.247167 0.996113 S\n",
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{
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{
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"elements": [
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"S"
],
"chemical_system": "Mg-S-Ti",
"density": 3.2535003994078004,
"density_atomic": 0.055236332656614213,
"volume": 253.45636335115353,
"volume_molar": 10.902499261559655,
"formula_full": "Mg2 Ti4 S8",
"formula_reduced": "Mg(TiS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.57177908,
"energy_per_atom": -6.469412791428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.54777908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4995904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.545000Z",
"spacegroup": 74
},
{
"id": "mp-1045331",
"created_at": "2022-09-04T14:47:59.259763Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n-3.603368 3.733848 5.220878\n3.603368 -3.733848 5.220878\n3.603368 3.733848 -5.220878\nMg Ti S\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.373156 0.123156 0.250000 Ti\n0.626844 0.876844 0.750000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.765137 0.750653 0.014484 S\n0.236170 0.750653 0.485516 S\n0.760654 0.754698 0.494043 S\n0.234863 0.249347 0.985516 S\n0.239346 0.733389 0.994043 S\n0.763830 0.249347 0.514484 S\n0.760654 0.266611 0.005957 S\n0.239346 0.245302 0.505957 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"S"
],
"chemical_system": "Mg-S-Ti",
"density": 2.934845716771561,
"density_atomic": 0.049826369880557095,
"volume": 280.97571694587737,
"volume_molar": 12.086252268499935,
"formula_full": "Mg2 Ti4 S8",
"formula_reduced": "Mg(TiS2)2",
"formula_anonymous": "AB2C4",
"energy": -89.0181278,
"energy_per_atom": -6.3584377000000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.9941278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.968000Z",
"spacegroup": 74
}
]
}