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{
"id": "mp-1028388",
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"structure_string": "Mg14 Ni1 Sn1\n1.0\n6.237881 -0.023322 0.000000\n-3.139138 5.437146 0.000000\n0.000000 0.000000 10.152497\nMg Ni Sn\n14 1 1\ndirect\n0.167853 0.333926 0.625000 Mg\n0.170720 0.835360 0.625000 Mg\n0.672695 0.337404 0.125000 Mg\n0.664974 0.330148 0.625000 Mg\n0.672695 0.835291 0.125000 Mg\n0.664974 0.834825 0.625000 Mg\n0.327619 0.171636 0.361009 Mg\n0.327619 0.171636 0.888991 Mg\n0.327619 0.655984 0.361009 Mg\n0.327619 0.655984 0.888991 Mg\n0.843613 0.171807 0.363060 Mg\n0.843613 0.171807 0.886940 Mg\n0.833029 0.666515 0.378504 Mg\n0.833029 0.666515 0.871496 Mg\n0.162398 0.331199 0.125000 Ni\n0.159929 0.829964 0.125000 Sn\n",
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{
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"structure_string": "Mg1 Ni2 Sn1\n1.0\n0.000000 3.082132 3.082132\n3.082132 0.000000 3.082132\n3.082132 3.082132 0.000000\nMg Ni Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sn\n",
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},
{
"id": "mp-1028362",
"created_at": "2022-09-04T14:45:08.862122Z",
"structure_string": "Mg14 Ni1 Sn1\n1.0\n6.235837 0.000000 -0.000000\n-3.117918 5.400393 0.000000\n-0.000000 0.000000 10.295446\nMg Ni Sn\n14 1 1\ndirect\n0.161218 0.830609 0.125000 Mg\n0.167020 0.833510 0.625000 Mg\n0.669391 0.338782 0.125000 Mg\n0.666490 0.332980 0.625000 Mg\n0.669391 0.830609 0.125000 Mg\n0.666490 0.833510 0.625000 Mg\n0.328344 0.171656 0.358529 Mg\n0.328344 0.171656 0.891471 Mg\n0.328344 0.656690 0.358529 Mg\n0.328344 0.656690 0.891471 Mg\n0.843310 0.171656 0.358529 Mg\n0.843310 0.171656 0.891471 Mg\n0.833333 0.666667 0.373870 Mg\n0.833333 0.666667 0.876130 Mg\n0.166667 0.333333 0.125000 Ni\n0.166667 0.333333 0.625000 Sn\n",
"nsites": 16,
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],
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"formula_full": "Mg14 Ni1 Sn1",
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"updated_at": "2021-11-28T01:36:56.573000Z",
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},
{
"id": "mp-1022106",
"created_at": "2022-09-04T14:40:58.177561Z",
"structure_string": "Sr2 Mg12 Ni2\n1.0\n4.966138 0.000000 0.000000\n0.000000 6.035112 0.000000\n0.000000 0.000000 13.179617\nSr Mg Ni\n2 12 2\ndirect\n0.500000 0.500000 0.197501 Sr\n0.500000 0.000000 0.697501 Sr\n0.500000 0.246916 0.442168 Mg\n0.500000 0.753084 0.442168 Mg\n0.000000 0.763436 0.077844 Mg\n0.000000 0.236564 0.077844 Mg\n0.000000 0.000000 0.294101 Mg\n0.000000 0.500000 0.365777 Mg\n0.500000 0.746916 0.942168 Mg\n0.500000 0.253084 0.942168 Mg\n0.000000 0.263436 0.577844 Mg\n0.000000 0.736564 0.577844 Mg\n0.000000 0.500000 0.794101 Mg\n0.000000 0.000000 0.865777 Mg\n0.500000 0.000000 0.102594 Ni\n0.500000 0.500000 0.602594 Ni\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.456225664037609,
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"volume": 395.00892434443875,
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"formula_full": "Sr2 Mg12 Ni2",
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"spacegroup": 38
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{
"id": "mp-1021905",
"created_at": "2022-09-04T14:43:15.541009Z",
"structure_string": "Sr1 Mg6 Ni1\n1.0\n3.128175 -7.118798 0.000000\n3.128175 7.118798 0.000000\n0.000000 0.000000 4.485248\nSr Mg Ni\n1 6 1\ndirect\n0.281757 0.718243 0.500000 Sr\n0.202296 0.304944 0.000000 Mg\n0.695056 0.797704 0.000000 Mg\n0.694808 0.305192 0.000000 Mg\n0.320651 0.165213 0.500000 Mg\n0.834787 0.679349 0.500000 Mg\n0.866443 0.133557 0.500000 Mg\n0.104201 0.895799 0.000000 Ni\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.4284603066047223,
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"formula_full": "Sr1 Mg6 Ni1",
"formula_reduced": "SrMg6Ni",
"formula_anonymous": "ABC6",
"energy": -16.44928018,
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},
{
"id": "mp-1028382",
"created_at": "2022-09-04T14:39:23.407837Z",
"structure_string": "Sr1 Mg14 Ni1\n1.0\n6.551962 0.189370 0.000000\n-3.111981 5.390109 0.000000\n0.000000 0.000000 10.379715\nSr Mg Ni\n1 14 1\ndirect\n0.123388 0.811693 0.125000 Sr\n0.157301 0.328650 0.625000 Mg\n0.169176 0.834588 0.625000 Mg\n0.613346 0.321047 0.125000 Mg\n0.662663 0.326755 0.625000 Mg\n0.613346 0.792299 0.125000 Mg\n0.662663 0.835908 0.625000 Mg\n0.345352 0.178717 0.379581 Mg\n0.345352 0.178717 0.870419 Mg\n0.345352 0.666636 0.379581 Mg\n0.345352 0.666636 0.870419 Mg\n0.874095 0.187048 0.334877 Mg\n0.874095 0.187048 0.915123 Mg\n0.830360 0.665181 0.394519 Mg\n0.830360 0.665181 0.855481 Mg\n0.207797 0.353898 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Ni-Sr",
"density": 2.1680273357580653,
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"volume": 372.68475887391656,
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"formula_full": "Sr1 Mg14 Ni1",
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},
{
"id": "mp-1028355",
"created_at": "2022-09-04T14:41:48.094502Z",
"structure_string": "Sr1 Mg14 Ni1\n1.0\n6.446488 0.000000 -0.000000\n-3.223244 5.582822 0.000000\n-0.000000 -0.000000 10.343226\nSr Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.155917 0.827958 0.125000 Mg\n0.178601 0.839300 0.625000 Mg\n0.672042 0.344083 0.125000 Mg\n0.660700 0.321399 0.625000 Mg\n0.672042 0.827958 0.125000 Mg\n0.660700 0.839300 0.625000 Mg\n0.328868 0.171132 0.349498 Mg\n0.328868 0.171132 0.900502 Mg\n0.328868 0.657738 0.349498 Mg\n0.328868 0.657738 0.900502 Mg\n0.842262 0.171132 0.349498 Mg\n0.842262 0.171132 0.900502 Mg\n0.833333 0.666667 0.385877 Mg\n0.833333 0.666667 0.864123 Mg\n0.166667 0.333333 0.125000 Ni\n",
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"elements": [
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{
"id": "mp-1247039",
"created_at": "2022-09-04T14:40:59.158931Z",
"structure_string": "Mg2 Ti1 Ni3 S8\n1.0\n6.196935 -0.010823 3.577544\n2.060240 5.744056 3.569153\n0.004509 -0.007031 7.147307\nMg Ti Ni S\n2 1 3 8\ndirect\n0.874691 0.876345 0.874406 Mg\n0.125311 0.123654 0.125597 Mg\n0.499993 0.999997 0.500009 Ti\n0.500000 0.500018 0.499979 Ni\n0.500004 0.499993 0.000004 Ni\n0.999999 0.499994 0.500008 Ni\n0.741598 0.724730 0.741335 S\n0.258633 0.275145 0.708053 S\n0.267818 0.696429 0.268029 S\n0.708204 0.275016 0.258763 S\n0.732172 0.303573 0.731960 S\n0.291796 0.724976 0.741239 S\n0.258400 0.275260 0.258677 S\n0.741385 0.724864 0.291941 S\n",
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{
"id": "mp-1247127",
"created_at": "2022-09-04T14:46:06.903105Z",
"structure_string": "Mg2 Ti2 Ni2 S8\n1.0\n6.280099 0.000835 3.627489\n2.080622 5.845803 3.650848\n0.031962 0.051252 7.199548\nMg Ti Ni S\n2 2 2 8\ndirect\n0.871141 0.878494 0.878492 Mg\n0.128855 0.121511 0.121515 Mg\n0.500005 0.499991 0.000000 Ti\n0.499995 0.999996 0.500009 Ti\n0.500005 0.500015 0.499976 Ni\n0.000000 0.499996 0.500011 Ni\n0.743148 0.737803 0.737797 S\n0.262843 0.272799 0.704949 S\n0.262842 0.704951 0.272797 S\n0.717178 0.264600 0.264590 S\n0.737148 0.295054 0.727189 S\n0.282823 0.735392 0.735409 S\n0.256850 0.262189 0.262217 S\n0.737171 0.727206 0.295049 S\n",
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{
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"structure_string": "Mg2 Ti3 Ni1 S8\n1.0\n6.377324 0.039093 3.747168\n2.163236 5.993774 3.745867\n0.060558 0.041375 7.389730\nMg Ti Ni S\n2 3 1 8\ndirect\n0.877559 0.877511 0.877808 Mg\n0.122438 0.122494 0.122190 Mg\n0.500002 0.499996 0.000004 Ti\n0.000000 0.499995 0.500010 Ti\n0.499999 0.999995 0.500006 Ti\n0.499999 0.500007 0.499978 Ni\n0.741915 0.741917 0.741880 S\n0.264339 0.264285 0.711398 S\n0.264348 0.711554 0.264220 S\n0.711474 0.264325 0.264253 S\n0.735644 0.288453 0.735773 S\n0.288528 0.735671 0.735747 S\n0.258085 0.258076 0.258135 S\n0.735673 0.735718 0.288601 S\n",
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{
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{
"id": "mp-1246942",
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"structure_string": "Mg2 V3 Ni1 S8\n1.0\n6.270280 0.067872 3.712079\n2.145072 5.879043 3.727973\n0.086576 0.080567 7.273502\nMg V Ni S\n2 3 1 8\ndirect\n0.875892 0.875492 0.875176 Mg\n0.124108 0.124513 0.124843 Mg\n0.500025 0.500011 0.999982 V\n0.999990 0.500050 0.499989 V\n0.499993 0.999955 0.500001 V\n0.500005 0.500009 0.499982 Ni\n0.739998 0.738577 0.740412 S\n0.268514 0.267616 0.708681 S\n0.268870 0.707965 0.268305 S\n0.708701 0.267709 0.268462 S\n0.731130 0.292043 0.731685 S\n0.291282 0.732267 0.731553 S\n0.260000 0.261422 0.259618 S\n0.731495 0.732365 0.291311 S\n",
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"elements": [
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],
"chemical_system": "Mg-Ni-S-V",
"density": 3.250207439460086,
"density_atomic": 0.053039002750129564,
"volume": 263.9566974129392,
"volume_molar": 11.354174188324627,
"formula_full": "Mg2 V3 Ni1 S8",
"formula_reduced": "Mg2V3NiS8",
"formula_anonymous": "AB2C3D8",
"energy": -85.34153655,
"energy_per_atom": -6.095824039285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.31753655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8243192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.012000Z",
"spacegroup": 166
}
]
}