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{
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{
"id": "mp-1247218",
"created_at": "2022-09-04T14:41:50.433556Z",
"structure_string": "Mg2 Mo2 W2 S8\n1.0\n6.338714 -0.010483 3.648588\n2.342764 5.829346 3.248304\n0.141075 -0.397619 7.065990\nMg Mo W S\n2 2 2 8\ndirect\n0.857127 0.889445 0.889356 Mg\n0.106502 0.141873 0.141722 Mg\n0.478291 0.509715 0.034553 Mo\n0.478158 0.035141 0.509447 Mo\n0.481830 0.474469 0.474758 W\n0.070900 0.473154 0.473291 W\n0.726874 0.743236 0.743859 S\n0.226610 0.295194 0.752942 S\n0.226808 0.752484 0.294836 S\n0.731983 0.222952 0.222730 S\n0.754694 0.294285 0.699079 S\n0.282993 0.746511 0.746758 S\n0.322606 0.222758 0.222096 S\n0.754628 0.698780 0.294575 S\n",
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"spacegroup": 44
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{
"id": "mp-1247018",
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"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.674701 -0.000060 3.853738\n2.239236 6.231550 3.828804\n0.033793 -0.006640 7.648945\nY Mg Mo S\n2 2 2 8\ndirect\n0.500003 0.500015 0.499980 Y\n0.999996 0.499989 0.500015 Y\n0.873159 0.876844 0.876846 Mg\n0.126849 0.123154 0.123154 Mg\n0.499997 0.499997 0.000001 Mo\n0.500000 0.999999 0.500003 Mo\n0.717960 0.753614 0.753614 S\n0.265424 0.236734 0.732427 S\n0.265419 0.732430 0.236726 S\n0.725191 0.246388 0.246379 S\n0.734567 0.267570 0.763269 S\n0.274813 0.753607 0.753615 S\n0.282032 0.246382 0.246402 S\n0.734593 0.763273 0.267570 S\n",
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"formula_full": "Y2 Mg2 Mo2 S8",
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"updated_at": "2021-11-28T01:37:49.142000Z",
"spacegroup": 74
},
{
"id": "mp-1246965",
"created_at": "2022-09-04T14:39:36.774788Z",
"structure_string": "Y3 Mg2 Mo1 S8\n1.0\n6.788169 -0.000036 3.919282\n2.262739 6.247087 3.919180\n0.000084 -0.000059 7.838419\nY Mg Mo S\n3 2 1 8\ndirect\n0.499999 0.500023 0.499979 Y\n0.500000 0.499988 0.000002 Y\n0.000004 0.499988 0.500012 Y\n0.874668 0.875979 0.874681 Mg\n0.125329 0.124032 0.125317 Mg\n0.500001 0.999996 0.500006 Mo\n0.733953 0.764196 0.733962 S\n0.266044 0.235810 0.732108 S\n0.254877 0.735360 0.254877 S\n0.732114 0.235806 0.266035 S\n0.745110 0.264643 0.745109 S\n0.267885 0.764192 0.733967 S\n0.266046 0.235784 0.266056 S\n0.733974 0.764198 0.267890 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Mo-S-Y",
"density": 3.3360244583687413,
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"volume": 332.39783724677113,
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"formula_full": "Y3 Mg2 Mo1 S8",
"formula_reduced": "Y3Mg2MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -92.19919318,
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"updated_at": "2021-11-28T01:34:30.231000Z",
"spacegroup": 166
},
{
"id": "mp-1247217",
"created_at": "2022-09-04T14:45:09.670038Z",
"structure_string": "Y1 Mg2 Mo3 S8\n1.0\n6.521852 -0.033806 3.710530\n2.142141 6.160011 3.710418\n-0.047533 -0.033747 7.503396\nY Mg Mo S\n1 2 3 8\ndirect\n0.500002 0.500016 0.499979 Y\n0.876370 0.876379 0.876375 Mg\n0.123631 0.123623 0.123625 Mg\n0.500000 0.499993 0.000003 Mo\n0.000000 0.499994 0.500007 Mo\n0.500001 0.999998 0.500006 Mo\n0.738306 0.738304 0.738311 S\n0.246852 0.246861 0.726095 S\n0.246852 0.726093 0.246854 S\n0.726096 0.246856 0.246848 S\n0.753136 0.273909 0.753137 S\n0.273906 0.753138 0.753153 S\n0.261692 0.261686 0.261703 S\n0.753161 0.753145 0.273905 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mg-Mo-S-Y",
"density": 3.7290306053714977,
"density_atomic": 0.04610864025925428,
"volume": 303.6307278046465,
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"formula_full": "Y1 Mg2 Mo3 S8",
"formula_reduced": "YMg2Mo3S8",
"formula_anonymous": "AB2C3D8",
"energy": -91.86042509,
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"updated_at": "2021-11-28T01:36:57.620000Z",
"spacegroup": 166
},
{
"id": "mp-1026389",
"created_at": "2022-09-04T14:41:36.043024Z",
"structure_string": "Mg14 Ti1 Mo1\n1.0\n6.314385 0.123881 0.000000\n-3.049909 5.282596 0.000000\n0.000000 0.000000 10.046163\nMg Ti Mo\n14 1 1\ndirect\n0.167117 0.333558 0.625000 Mg\n0.164927 0.832463 0.625000 Mg\n0.661479 0.328585 0.125000 Mg\n0.663384 0.332794 0.625000 Mg\n0.661479 0.832893 0.125000 Mg\n0.663384 0.830589 0.625000 Mg\n0.328140 0.160028 0.363137 Mg\n0.328140 0.160028 0.886863 Mg\n0.328140 0.668113 0.363137 Mg\n0.328140 0.668113 0.886863 Mg\n0.845111 0.172556 0.372223 Mg\n0.845111 0.172556 0.877777 Mg\n0.849747 0.674874 0.364121 Mg\n0.849747 0.674874 0.885879 Mg\n0.160260 0.330129 0.125000 Ti\n0.155695 0.827847 0.125000 Mo\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Mo-Ti",
"density": 2.371883135017239,
"density_atomic": 0.047211709245529386,
"volume": 338.8989777258506,
"volume_molar": 12.755608420532358,
"formula_full": "Mg14 Ti1 Mo1",
"formula_reduced": "Mg14TiMo",
"formula_anonymous": "ABC14",
"energy": -39.17205894,
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"updated_at": "2021-11-28T01:35:28.440000Z",
"spacegroup": 38
},
{
"id": "mp-1026435",
"created_at": "2022-09-04T14:45:10.211927Z",
"structure_string": "Mg14 Ti1 Mo1\n1.0\n6.294065 0.000000 0.000000\n-3.147033 5.450820 -0.000000\n0.000000 0.000000 9.972250\nMg Ti Mo\n14 1 1\ndirect\n0.170542 0.835270 0.125000 Mg\n0.168338 0.834168 0.625000 Mg\n0.664730 0.329458 0.125000 Mg\n0.665832 0.331662 0.625000 Mg\n0.664730 0.835270 0.125000 Mg\n0.665832 0.834168 0.625000 Mg\n0.326263 0.173737 0.379805 Mg\n0.326263 0.173737 0.870195 Mg\n0.326263 0.652526 0.379805 Mg\n0.326263 0.652526 0.870195 Mg\n0.847474 0.173737 0.379805 Mg\n0.847474 0.173737 0.870195 Mg\n0.833333 0.666667 0.372789 Mg\n0.833333 0.666667 0.877211 Mg\n0.166667 0.333333 0.125000 Ti\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
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"elements": [
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"Ti",
"Mo"
],
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"density": 2.349510141586737,
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"volume": 342.1261119561135,
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"formula_full": "Mg14 Ti1 Mo1",
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"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:36:51.005000Z",
"spacegroup": 187
},
{
"id": "mp-1021356",
"created_at": "2022-09-04T14:39:14.375163Z",
"structure_string": "Mg12 Ti2 Mo2\n1.0\n4.774642 0.000000 0.000000\n0.000000 6.019364 0.000000\n0.000000 0.000000 11.082164\nMg Ti Mo\n12 2 2\ndirect\n0.000000 0.258877 0.075373 Mg\n0.000000 0.741123 0.075373 Mg\n0.000000 0.000000 0.329478 Mg\n0.500000 0.743294 0.424071 Mg\n0.500000 0.256706 0.424071 Mg\n0.500000 0.000000 0.172411 Mg\n0.000000 0.758877 0.575373 Mg\n0.000000 0.241123 0.575373 Mg\n0.000000 0.500000 0.829478 Mg\n0.500000 0.243294 0.924071 Mg\n0.500000 0.756706 0.924071 Mg\n0.500000 0.500000 0.672411 Mg\n0.000000 0.500000 0.299896 Ti\n0.000000 0.000000 0.799896 Ti\n0.500000 0.500000 0.199327 Mo\n0.500000 0.000000 0.699327 Mo\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.0200709110819446,
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"formula_full": "Mg12 Ti2 Mo2",
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{
"id": "mp-1021381",
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"structure_string": "Mg12 Ti2 Mo2\n1.0\n4.976746 0.000000 0.000000\n0.000000 5.782148 0.000000\n0.000000 0.000000 11.088336\nMg Ti Mo\n12 2 2\ndirect\n0.500000 0.249359 0.423235 Mg\n0.500000 0.750641 0.423235 Mg\n0.000000 0.743193 0.085977 Mg\n0.000000 0.256807 0.085977 Mg\n0.000000 0.000000 0.321063 Mg\n0.000000 0.500000 0.316263 Mg\n0.500000 0.749359 0.923235 Mg\n0.500000 0.250641 0.923235 Mg\n0.000000 0.243193 0.585977 Mg\n0.000000 0.756807 0.585977 Mg\n0.000000 0.500000 0.821063 Mg\n0.000000 0.000000 0.816263 Mg\n0.500000 0.000000 0.170765 Ti\n0.500000 0.500000 0.670765 Ti\n0.500000 0.500000 0.173480 Mo\n0.500000 0.000000 0.673480 Mo\n",
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{
"id": "mp-1028324",
"created_at": "2022-09-04T14:41:54.260733Z",
"structure_string": "Mg14 V1 Mo1\n1.0\n6.274334 0.127829 0.000000\n-3.026464 5.241988 0.000000\n0.000000 0.000000 9.983695\nMg V Mo\n14 1 1\ndirect\n0.166867 0.333433 0.625000 Mg\n0.165950 0.832974 0.625000 Mg\n0.662223 0.330361 0.125000 Mg\n0.663027 0.331871 0.625000 Mg\n0.662223 0.831861 0.125000 Mg\n0.663027 0.831155 0.625000 Mg\n0.326148 0.162154 0.360158 Mg\n0.326148 0.162154 0.889842 Mg\n0.326148 0.663996 0.360158 Mg\n0.326148 0.663996 0.889842 Mg\n0.850011 0.175006 0.368226 Mg\n0.850011 0.175006 0.881774 Mg\n0.849555 0.674778 0.365765 Mg\n0.849555 0.674778 0.884235 Mg\n0.158252 0.329125 0.125000 V\n0.154707 0.827353 0.125000 Mo\n",
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"elements": [
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"formula_full": "Mg14 V1 Mo1",
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{
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"structure_string": "Mg14 V1 Mo1\n1.0\n6.265823 0.000000 0.000000\n-3.132911 5.426361 -0.000000\n0.000000 0.000000 9.936380\nMg V Mo\n14 1 1\ndirect\n0.168828 0.834413 0.125000 Mg\n0.168996 0.834497 0.625000 Mg\n0.665587 0.331172 0.125000 Mg\n0.665503 0.331004 0.625000 Mg\n0.665587 0.834413 0.125000 Mg\n0.665503 0.834497 0.625000 Mg\n0.325939 0.174061 0.378343 Mg\n0.325939 0.174061 0.871657 Mg\n0.325939 0.651879 0.378343 Mg\n0.325939 0.651879 0.871657 Mg\n0.848121 0.174061 0.378343 Mg\n0.848121 0.174061 0.871657 Mg\n0.833333 0.666667 0.374771 Mg\n0.833333 0.666667 0.875229 Mg\n0.166667 0.333333 0.125000 V\n0.166667 0.333333 0.625000 Mo\n",
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"formula_full": "Mg14 V1 Mo1",
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{
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"formula_full": "Mg12 V2 Mo2",
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{
"id": "mp-1021776",
"created_at": "2022-09-04T14:42:25.200052Z",
"structure_string": "Mg12 V2 Mo2\n1.0\n4.735332 0.000000 0.000000\n0.000000 5.970481 0.000000\n0.000000 0.000000 10.970368\nMg V Mo\n12 2 2\ndirect\n0.000000 0.260374 0.078189 Mg\n0.000000 0.739626 0.078189 Mg\n0.000000 0.000000 0.329426 Mg\n0.500000 0.741437 0.422779 Mg\n0.500000 0.258563 0.422779 Mg\n0.500000 0.000000 0.170328 Mg\n0.000000 0.760374 0.578189 Mg\n0.000000 0.239626 0.578189 Mg\n0.000000 0.500000 0.829426 Mg\n0.500000 0.241437 0.922779 Mg\n0.500000 0.758563 0.922779 Mg\n0.500000 0.500000 0.670328 Mg\n0.000000 0.500000 0.305035 V\n0.000000 0.000000 0.805035 V\n0.500000 0.500000 0.193275 Mo\n0.500000 0.000000 0.693275 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Mo"
],
"chemical_system": "Mg-Mo-V",
"density": 3.1342809873733675,
"density_atomic": 0.05158685270343537,
"volume": 310.1565449627536,
"volume_molar": 11.67378982125607,
"formula_full": "Mg12 V2 Mo2",
"formula_reduced": "Mg6VMo",
"formula_anonymous": "ABC6",
"energy": -55.12514941,
"energy_per_atom": -3.445321838125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.12514941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0043507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.380000Z",
"spacegroup": 38
}
]
}