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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=1761",
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"results": [
{
"id": "mp-1247024",
"created_at": "2022-09-04T14:42:18.142223Z",
"structure_string": "Mg2 Sc3 W1 S8\n1.0\n6.536837 -0.000152 3.774108\n2.178923 6.062793 3.773897\n0.000032 -0.000234 7.548161\nMg Sc W S\n2 3 1 8\ndirect\n0.874723 0.875794 0.874747 Mg\n0.125251 0.124279 0.125229 Mg\n0.500010 0.499953 0.500082 Sc\n0.500115 0.499957 0.000003 Sc\n0.999951 0.500018 0.499934 Sc\n0.499985 0.999998 0.500008 W\n0.737028 0.751406 0.737031 S\n0.262961 0.248615 0.725455 S\n0.258272 0.725165 0.258284 S\n0.725463 0.248596 0.262972 S\n0.741723 0.274805 0.741713 S\n0.274529 0.751402 0.737037 S\n0.262963 0.248598 0.262973 S\n0.737029 0.751408 0.274533 S\n",
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},
{
"id": "mp-1247153",
"created_at": "2022-09-04T14:48:21.349049Z",
"structure_string": "Mg2 Sc1 W3 S8\n1.0\n6.334288 0.138515 3.919763\n2.242528 5.933220 3.916619\n0.222323 0.155264 7.455401\nMg Sc W S\n2 1 3 8\ndirect\n0.895849 0.895053 0.903215 Mg\n0.137785 0.140788 0.147976 Mg\n0.471068 0.470505 0.474675 Sc\n0.537049 0.536383 0.935227 W\n0.947942 0.531480 0.534697 W\n0.532072 0.948118 0.534877 W\n0.763966 0.762663 0.758022 S\n0.227726 0.227560 0.742563 S\n0.234286 0.738034 0.226195 S\n0.736887 0.233613 0.225803 S\n0.727253 0.288624 0.723153 S\n0.289927 0.727294 0.723020 S\n0.273813 0.275233 0.272517 S\n0.724382 0.724647 0.298060 S\n",
"nsites": 14,
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"elements": [
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"density": 5.538004367673894,
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"formula_full": "Mg2 Sc1 W3 S8",
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"energy": -98.24611685,
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"updated_at": "2021-11-28T01:39:02.485000Z",
"spacegroup": 160
},
{
"id": "mp-1247207",
"created_at": "2022-09-04T14:45:08.603398Z",
"structure_string": "Mg2 Sc2 W2 S8\n1.0\n6.452279 0.000029 3.725252\n2.179495 6.091716 3.675526\n0.005593 -0.056947 7.440816\nMg Sc W S\n2 2 2 8\ndirect\n0.872591 0.877417 0.877416 Mg\n0.127424 0.122588 0.122581 Mg\n0.500035 0.500062 0.499937 Sc\n0.999945 0.500000 0.500043 Sc\n0.500001 0.499987 0.000012 W\n0.499993 0.999971 0.500030 W\n0.724800 0.748326 0.748359 S\n0.262019 0.251490 0.724527 S\n0.261957 0.724569 0.251463 S\n0.721494 0.251640 0.251666 S\n0.737989 0.275452 0.748509 S\n0.278536 0.748297 0.748334 S\n0.275167 0.251662 0.251704 S\n0.738055 0.748534 0.275420 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-S-Sc-W",
"density": 4.319303076525048,
"density_atomic": 0.04774484015458491,
"volume": 293.22540309427734,
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"formula_full": "Mg2 Sc2 W2 S8",
"formula_reduced": "MgScWS4",
"formula_anonymous": "ABCD4",
"energy": -93.88678407,
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"updated_at": "2021-11-28T01:36:50.432000Z",
"spacegroup": 74
},
{
"id": "mp-1247226",
"created_at": "2022-09-04T14:43:59.544944Z",
"structure_string": "Mg2 Sc3 V1 S8\n1.0\n6.517260 -0.000744 3.762393\n2.174764 6.071020 3.757063\n0.004508 -0.003340 7.516972\nMg Sc V S\n2 3 1 8\ndirect\n0.875094 0.874469 0.875228 Mg\n0.124917 0.125531 0.124770 Mg\n0.500011 0.499995 0.499986 Sc\n0.499992 0.499999 0.000000 Sc\n0.999981 0.500012 0.500017 Sc\n0.500000 0.999998 0.500004 V\n0.735269 0.753197 0.735200 S\n0.264966 0.246447 0.723474 S\n0.257840 0.726725 0.257835 S\n0.723539 0.246411 0.264979 S\n0.742152 0.273271 0.742150 S\n0.276465 0.753583 0.735017 S\n0.264727 0.246797 0.264821 S\n0.735051 0.753559 0.276521 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Sc",
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"S"
],
"chemical_system": "Mg-S-Sc-V",
"density": 2.741323582443958,
"density_atomic": 0.04707729467979621,
"volume": 297.38327351270397,
"volume_molar": 12.792028091164877,
"formula_full": "Mg2 Sc3 V1 S8",
"formula_reduced": "Mg2Sc3VS8",
"formula_anonymous": "AB2C3D8",
"energy": -90.32246841,
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"updated_at": "2021-11-28T01:36:09.833000Z",
"spacegroup": 166
},
{
"id": "mp-1247211",
"created_at": "2022-09-04T14:47:21.917248Z",
"structure_string": "Mg2 Sc1 V3 S8\n1.0\n6.338411 -0.002076 3.684750\n2.120499 5.988709 3.668095\n0.020028 -0.006217 7.334800\nMg Sc V S\n2 1 3 8\ndirect\n0.874607 0.875107 0.874636 Mg\n0.125396 0.124884 0.125380 Mg\n0.499969 0.500096 0.499901 Sc\n0.500026 0.499987 0.999981 V\n0.999994 0.499965 0.500042 V\n0.499992 0.999993 0.500024 V\n0.738138 0.738080 0.737699 S\n0.252274 0.252880 0.720276 S\n0.252883 0.720393 0.252806 S\n0.720427 0.253079 0.252378 S\n0.747092 0.279600 0.747177 S\n0.279572 0.746904 0.747641 S\n0.261878 0.261910 0.262314 S\n0.747755 0.747118 0.279744 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-S-Sc-V",
"density": 3.002808785040925,
"density_atomic": 0.050340321964108294,
"volume": 278.10708103896786,
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"formula_full": "Mg2 Sc1 V3 S8",
"formula_reduced": "Mg2ScV3S8",
"formula_anonymous": "AB2C3D8",
"energy": -90.27942726,
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"updated_at": "2021-11-28T01:38:06.991000Z",
"spacegroup": 166
},
{
"id": "mp-1246974",
"created_at": "2022-09-04T14:39:41.711893Z",
"structure_string": "Mg2 Sc2 V2 S8\n1.0\n6.443511 0.000116 3.720216\n2.152442 6.025578 3.712426\n0.022778 0.006549 7.400977\nMg Sc V S\n2 2 2 8\ndirect\n0.875688 0.874520 0.874062 Mg\n0.124255 0.125510 0.125929 Mg\n0.500054 0.499886 0.500216 Sc\n0.000180 0.499920 0.499753 Sc\n0.499986 0.500062 0.999997 V\n0.500008 0.999997 0.500031 V\n0.725236 0.746781 0.746791 S\n0.264817 0.246540 0.723777 S\n0.264899 0.723907 0.246328 S\n0.718808 0.253248 0.253207 S\n0.735088 0.276095 0.753700 S\n0.281118 0.746812 0.746807 S\n0.274744 0.253209 0.253171 S\n0.735124 0.753510 0.276233 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-S-Sc-V",
"density": 2.8778122347442525,
"density_atomic": 0.04882594979850874,
"volume": 286.73277340787325,
"volume_molar": 12.333893728338555,
"formula_full": "Mg2 Sc2 V2 S8",
"formula_reduced": "MgScVS4",
"formula_anonymous": "ABCD4",
"energy": -90.26211645,
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"updated_at": "2021-11-28T01:34:40.877000Z",
"spacegroup": 74
},
{
"id": "mp-1246962",
"created_at": "2022-09-04T14:40:07.844589Z",
"structure_string": "Mg2 Sc1 Ti3 S8\n1.0\n6.415046 0.043053 3.773334\n2.179342 6.022756 3.772486\n0.065844 0.045611 7.432534\nMg Sc Ti S\n2 1 3 8\ndirect\n0.874088 0.873619 0.873761 Mg\n0.125905 0.126385 0.126246 Mg\n0.500027 0.500054 0.499935 Sc\n0.499996 0.499987 0.000000 Ti\n0.999995 0.499997 0.500013 Ti\n0.499994 0.999995 0.500014 Ti\n0.740520 0.740815 0.740738 S\n0.254321 0.254032 0.722755 S\n0.254255 0.722773 0.254098 S\n0.722501 0.254173 0.254244 S\n0.745729 0.277210 0.745895 S\n0.277511 0.745822 0.745750 S\n0.259475 0.259166 0.259286 S\n0.745687 0.745966 0.277266 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-S-Sc-Ti",
"density": 2.8839974686041048,
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"volume": 284.25351026466205,
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"formula_full": "Mg2 Sc1 Ti3 S8",
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},
{
"id": "mp-1246314",
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"structure_string": "Mg2 Sc3 Ti1 S8\n1.0\n6.529779 0.000050 3.769108\n2.176303 6.066448 3.769640\n-0.000325 0.000431 7.538783\nMg Sc Ti S\n2 3 1 8\ndirect\n0.875397 0.873969 0.875308 Mg\n0.124612 0.126023 0.124710 Mg\n0.500014 0.500003 0.499977 Sc\n0.499997 0.499989 0.999990 Sc\n0.999985 0.500003 0.500021 Sc\n0.500004 0.000006 0.500007 Ti\n0.736860 0.751618 0.736791 S\n0.263099 0.248411 0.725283 S\n0.258238 0.725498 0.258159 S\n0.725245 0.248514 0.263096 S\n0.741745 0.274505 0.741831 S\n0.274751 0.751486 0.736893 S\n0.263136 0.248373 0.263226 S\n0.736920 0.751597 0.274709 S\n",
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"volume": 298.63006686695036,
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"formula_full": "Mg2 Sc3 Ti1 S8",
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"updated_at": "2021-11-28T01:38:15.717000Z",
"spacegroup": 166
},
{
"id": "mp-1246436",
"created_at": "2022-09-04T14:42:19.722079Z",
"structure_string": "Mg2 Sc2 Ti2 S8\n1.0\n6.518178 0.000093 3.763249\n2.168778 6.037898 3.770232\n0.044284 0.040090 7.449795\nMg Sc Ti S\n2 2 2 8\ndirect\n0.876227 0.873514 0.874013 Mg\n0.123776 0.126489 0.125994 Mg\n0.499985 0.500005 0.499953 Sc\n0.000006 0.499910 0.500046 Sc\n0.500008 0.500008 0.999995 Ti\n0.499990 0.000011 0.500027 Ti\n0.731923 0.746175 0.745905 S\n0.263985 0.248155 0.723934 S\n0.263765 0.724424 0.248035 S\n0.724010 0.253841 0.254102 S\n0.736205 0.275589 0.751967 S\n0.275990 0.746179 0.745897 S\n0.268073 0.253827 0.254102 S\n0.736063 0.751869 0.276032 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "Mg-S-Sc-Ti",
"density": 2.7954410486368215,
"density_atomic": 0.048022649301867094,
"volume": 291.5291056100832,
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"formula_full": "Mg2 Sc2 Ti2 S8",
"formula_reduced": "MgScTiS4",
"formula_anonymous": "ABCD4",
"energy": -90.34347713,
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"spacegroup": 74
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{
"id": "mp-1232149",
"created_at": "2022-09-04T14:42:47.523686Z",
"structure_string": "Mg4 Sc8 S16\n1.0\n7.705402 0.000000 0.000000\n0.000000 7.221567 0.000000\n0.000000 0.000000 10.734632\nMg Sc S\n4 8 16\ndirect\n0.171331 0.250000 0.391343 Mg\n0.828669 0.750000 0.608657 Mg\n0.328669 0.750000 0.891343 Mg\n0.671331 0.250000 0.108657 Mg\n0.030018 0.750000 0.299982 Sc\n0.969982 0.250000 0.700018 Sc\n0.469982 0.250000 0.799982 Sc\n0.530018 0.750000 0.200018 Sc\n0.061938 0.250000 0.007587 Sc\n0.938062 0.750000 0.992413 Sc\n0.438062 0.750000 0.507587 Sc\n0.561938 0.250000 0.492413 Sc\n0.097819 0.516533 0.839463 S\n0.902181 0.483467 0.160537 S\n0.402181 0.483467 0.339463 S\n0.597819 0.516533 0.660537 S\n0.597819 0.983467 0.660537 S\n0.402181 0.016533 0.339463 S\n0.902181 0.016533 0.160537 S\n0.097819 0.983467 0.839463 S\n0.881293 0.250000 0.474054 S\n0.118707 0.750000 0.525946 S\n0.618707 0.750000 0.974054 S\n0.381293 0.250000 0.025946 S\n0.230360 0.750000 0.113176 S\n0.769640 0.250000 0.886824 S\n0.269640 0.250000 0.613176 S\n0.730360 0.750000 0.386824 S\n",
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"elements": [
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"formula_full": "Mg4 Sc8 S16",
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"formula_anonymous": "AB2C4",
"energy": -172.89635291,
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"updated_at": "2021-11-28T01:35:56.225000Z",
"spacegroup": 62
},
{
"id": "mp-1232119",
"created_at": "2022-09-04T14:42:42.143090Z",
"structure_string": "Mg2 Sc4 S8\n1.0\n-3.988144 3.988144 4.079893\n3.988144 -3.988144 4.079893\n3.988144 3.988144 -4.079893\nMg Sc S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.875000 0.756883 0.381883 Sc\n0.506883 0.125000 0.881883 Sc\n0.375000 0.493117 0.618117 Sc\n0.243117 0.625000 0.118117 Sc\n0.521942 0.383244 0.257668 S\n0.735726 0.478058 0.861302 S\n0.125576 0.264274 0.742332 S\n0.616756 0.874424 0.138698 S\n0.228058 0.985726 0.361302 S\n0.014274 0.375576 0.242332 S\n0.624424 0.866756 0.638698 S\n0.133244 0.771942 0.757668 S\n",
"nsites": 14,
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"elements": [
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"volume": 259.56756719127384,
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"formula_full": "Mg2 Sc4 S8",
"formula_reduced": "Mg(ScS2)2",
"formula_anonymous": "AB2C4",
"energy": -88.37865502,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.35465502,
"band_gap": 1.8148,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.498000Z",
"spacegroup": 122
},
{
"id": "mp-1232226",
"created_at": "2022-09-04T14:39:19.881173Z",
"structure_string": "Mg6 Sc6 S18\n1.0\n6.450910 0.000000 0.000000\n-3.225455 5.586652 0.000000\n0.000000 0.000000 17.549880\nMg Sc S\n6 6 18\ndirect\n0.000000 0.000000 0.150293 Mg\n0.000000 0.000000 0.849707 Mg\n0.666667 0.333333 0.483626 Mg\n0.666667 0.333333 0.183040 Mg\n0.333333 0.666667 0.816960 Mg\n0.333333 0.666667 0.516374 Mg\n0.000000 0.000000 0.341194 Sc\n0.000000 0.000000 0.658806 Sc\n0.666667 0.333333 0.674527 Sc\n0.666667 0.333333 0.992139 Sc\n0.333333 0.666667 0.007861 Sc\n0.333333 0.666667 0.325473 Sc\n0.976983 0.325594 0.582961 S\n0.023017 0.674406 0.417039 S\n0.674406 0.651389 0.582961 S\n0.325594 0.348611 0.417039 S\n0.348611 0.023017 0.582961 S\n0.651389 0.976983 0.417039 S\n0.643650 0.658927 0.916294 S\n0.689684 0.007739 0.750372 S\n0.341073 0.984722 0.916294 S\n0.992261 0.681944 0.750372 S\n0.015278 0.356350 0.916294 S\n0.318056 0.310316 0.750372 S\n0.310316 0.992261 0.249628 S\n0.356350 0.341073 0.083706 S\n0.007739 0.318056 0.249628 S\n0.658927 0.015278 0.083706 S\n0.681944 0.689684 0.249628 S\n0.984722 0.643650 0.083706 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"S"
],
"chemical_system": "Mg-S-Sc",
"density": 2.606368895450113,
"density_atomic": 0.047432334621897596,
"volume": 632.4799367170557,
"volume_molar": 12.69627735595334,
"formula_full": "Mg6 Sc6 S18",
"formula_reduced": "MgScS3",
"formula_anonymous": "ABC3",
"energy": -169.57524321,
"energy_per_atom": -5.652508107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.52124321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4823792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.609000Z",
"spacegroup": 148
}
]
}