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{
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"results": [
{
"id": "mp-1445091",
"created_at": "2022-09-04T14:41:18.168887Z",
"structure_string": "Li1 Mn3 O4 F2\n1.0\n5.067257 0.000000 0.000000\n-2.420564 4.603026 0.000000\n-0.376338 -2.694774 4.694169\nLi Mn O F\n1 3 4 2\ndirect\n0.246534 0.627268 0.092585 Li\n0.306667 0.149043 0.559367 Mn\n0.730435 0.346726 0.924299 Mn\n0.683500 0.850383 0.486793 Mn\n0.545626 0.461039 0.722807 O\n0.758529 0.224784 0.266738 O\n0.848011 0.061774 0.720631 O\n0.178718 0.740562 0.748817 O\n0.208610 0.968808 0.206630 F\n0.493369 0.569613 0.271335 F\n",
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"volume": 109.49015746514391,
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"formula_full": "Li1 Mn3 O4 F2",
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"spacegroup": 1
},
{
"id": "mp-1185681",
"created_at": "2022-09-04T14:45:37.505381Z",
"structure_string": "Mg16 Al12 Ir1\n1.0\n7.580242 -4.376455 3.094621\n-0.093931 8.481755 2.941232\n-7.392381 -4.159532 2.941232\nMg Al Ir\n16 12 1\ndirect\n0.984476 0.000001 0.999999 Mg\n0.318401 0.588926 0.000000 Mg\n0.002975 0.356067 0.000000 Mg\n0.562864 0.248048 0.000000 Mg\n0.562864 0.000000 0.248048 Mg\n0.681235 0.671012 0.272573 Mg\n0.010224 0.601562 0.328989 Mg\n0.002975 0.000001 0.356067 Mg\n0.408662 0.727427 0.398439 Mg\n0.729476 0.411075 0.411075 Mg\n0.318401 0.000000 0.588926 Mg\n0.010224 0.328989 0.601562 Mg\n0.646905 0.643933 0.643933 Mg\n0.681235 0.272573 0.671011 Mg\n0.408662 0.398439 0.727428 Mg\n0.314817 0.751952 0.751952 Mg\n0.654362 0.808053 0.000000 Al\n0.811885 0.607473 0.000001 Al\n0.183381 0.817954 0.178389 Al\n0.365429 0.360435 0.182045 Al\n0.846308 0.191947 0.191947 Al\n0.365429 0.182045 0.360435 Al\n0.204412 0.392528 0.392528 Al\n0.811885 0.000000 0.607473 Al\n0.004993 0.821610 0.639565 Al\n0.654362 0.000000 0.808053 Al\n0.183382 0.178388 0.817954 Al\n0.004992 0.639565 0.821611 Al\n0.264793 0.000001 0.000000 Ir\n",
"nsites": 29,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Ir-Mg",
"density": 2.6313498923727776,
"density_atomic": 0.0507853779473021,
"volume": 571.0305046876309,
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"formula_full": "Mg16 Al12 Ir1",
"formula_reduced": "Mg16Al12Ir",
"formula_anonymous": "AB12C16",
"energy": -81.07834523,
"energy_per_atom": -2.795805007931034,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.286000Z",
"spacegroup": 160
},
{
"id": "mp-1022889",
"created_at": "2022-09-04T14:44:12.196248Z",
"structure_string": "Mg12 Mn2 B2\n1.0\n4.404318 0.000000 0.000000\n0.000000 6.351141 0.000000\n0.000000 0.000000 10.839751\nMg Mn B\n12 2 2\ndirect\n0.000000 0.270209 0.089810 Mg\n0.000000 0.729791 0.089810 Mg\n0.000000 0.500000 0.833722 Mg\n0.500000 0.231747 0.900859 Mg\n0.500000 0.768253 0.900859 Mg\n0.500000 0.500000 0.662492 Mg\n0.000000 0.770209 0.589810 Mg\n0.000000 0.229791 0.589810 Mg\n0.000000 0.000000 0.333722 Mg\n0.500000 0.731747 0.400859 Mg\n0.500000 0.268253 0.400859 Mg\n0.500000 0.000000 0.162492 Mg\n0.000000 0.500000 0.303231 Mn\n0.000000 0.000000 0.803231 Mn\n0.500000 0.500000 0.219218 B\n0.500000 0.000000 0.719218 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "B-Mg-Mn",
"density": 2.3174054111994127,
"density_atomic": 0.05276795379826523,
"volume": 303.21433461621183,
"volume_molar": 11.41249627192855,
"formula_full": "Mg12 Mn2 B2",
"formula_reduced": "Mg6MnB",
"formula_anonymous": "ABC6",
"energy": -44.73176855,
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"updated_at": "2021-11-28T01:36:34.182000Z",
"spacegroup": 38
},
{
"id": "mp-1096676",
"created_at": "2022-09-04T14:45:04.165658Z",
"structure_string": "Zr1 Cu2 Au1\n1.0\n-4.494574 4.968450 6.344222\n4.494574 -4.968450 6.344222\n4.494574 4.968450 -6.344222\nZr Cu Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.253758 0.000000 0.253758 Cu\n0.746242 0.000000 0.746242 Cu\n0.500000 0.000000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Cu-Zr",
"density": 1.216872224156963,
"density_atomic": 0.007058495945048889,
"volume": 566.6929656318298,
"volume_molar": 85.31762016841805,
"formula_full": "Zr1 Cu2 Au1",
"formula_reduced": "ZrCu2Au",
"formula_anonymous": "ABC2",
"energy": -11.18276303,
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"updated_at": "2021-11-28T01:36:48.672000Z",
"spacegroup": 71
},
{
"id": "mp-1094411",
"created_at": "2022-09-04T14:47:23.694218Z",
"structure_string": "Y1 Mg3\n1.0\n-1.638368 2.879418 5.496742\n1.638368 -2.879418 5.496742\n1.638368 2.879418 -5.496742\nY Mg\n1 3\ndirect\n0.336670 0.000000 0.336670 Y\n0.830589 0.500000 0.330589 Mg\n0.247228 0.247524 0.999704 Mg\n0.752180 0.752476 0.999704 Mg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mg-Y",
"density": 2.5906101280978246,
"density_atomic": 0.03856368039366524,
"volume": 103.72453975261837,
"volume_molar": 15.616094466412084,
"formula_full": "Y1 Mg3",
"formula_reduced": "YMg3",
"formula_anonymous": "AB3",
"energy": -11.18266841,
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"energy_uncorrected": -11.18266841,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.754000Z",
"spacegroup": 44
},
{
"id": "mp-1079786",
"created_at": "2022-09-04T14:48:08.800253Z",
"structure_string": "Bi2 I6\n1.0\n12.534295 0.000000 0.000000\n0.000000 4.160430 0.000000\n0.000000 1.969987 7.693160\nBi I\n2 6\ndirect\n0.250000 0.323677 0.954332 Bi\n0.750000 0.676323 0.045668 Bi\n0.589072 0.139218 0.210682 I\n0.089072 0.860782 0.789318 I\n0.410928 0.860782 0.789318 I\n0.910928 0.139218 0.210682 I\n0.250000 0.638781 0.263712 I\n0.750000 0.361219 0.736288 I\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Bi-I",
"density": 4.881606473122021,
"density_atomic": 0.019941007233043328,
"volume": 401.1833457812285,
"volume_molar": 30.199782235778876,
"formula_full": "Bi2 I6",
"formula_reduced": "BiI3",
"formula_anonymous": "AB3",
"energy": -22.36425836,
"energy_per_atom": -2.795532295,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.778000Z",
"spacegroup": 11
},
{
"id": "mp-1039395",
"created_at": "2022-09-04T14:41:06.116940Z",
"structure_string": "Mg6 Bi6\n1.0\n5.341601 0.000000 0.000000\n0.000000 3.454110 0.000000\n0.000000 0.000000 17.622863\nMg Bi\n6 6\ndirect\n-0.000000 -0.000000 0.996014 Mg\n-0.000000 -0.000000 0.339345 Mg\n0.500000 -0.000000 0.217728 Mg\n-0.000000 0.500000 0.496014 Mg\n0.000000 0.500000 0.839345 Mg\n0.500000 0.500000 0.717728 Mg\n0.000000 0.500000 0.185536 Bi\n0.500000 0.500000 0.373386 Bi\n0.500000 0.500000 0.054659 Bi\n0.000000 -0.000000 0.685536 Bi\n0.500000 -0.000000 0.873386 Bi\n0.500000 0.000000 0.554659 Bi\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
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"density": 7.148317499456615,
"density_atomic": 0.03690601657349794,
"volume": 325.15023603542056,
"volume_molar": 16.317504079604394,
"formula_full": "Mg6 Bi6",
"formula_reduced": "MgBi",
"formula_anonymous": "AB",
"energy": -33.54548511,
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"updated_at": "2021-11-28T01:35:14.104000Z",
"spacegroup": 38
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{
"id": "mp-1104380",
"created_at": "2022-09-04T14:44:15.889100Z",
"structure_string": "Nd2 Mg10 Ni2\n1.0\n4.144551 0.000000 0.000000\n-2.072275 5.212564 0.000000\n0.000000 0.000000 14.304070\nNd Mg Ni\n2 10 2\ndirect\n0.614545 0.229090 0.250000 Nd\n0.385455 0.770910 0.750000 Nd\n0.900838 0.801676 0.357975 Mg\n0.099162 0.198324 0.642025 Mg\n0.900838 0.801676 0.142025 Mg\n0.099162 0.198324 0.857975 Mg\n0.205565 0.411131 0.425639 Mg\n0.794435 0.588869 0.574361 Mg\n0.205565 0.411131 0.074361 Mg\n0.794435 0.588869 0.925639 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.316356 0.632711 0.250000 Ni\n0.683644 0.367289 0.750000 Ni\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.4870026480719183,
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"formula_full": "Nd2 Mg10 Ni2",
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{
"id": "mp-20469",
"created_at": "2022-09-04T14:40:07.328014Z",
"structure_string": "Yb1 In3\n1.0\n4.687176 0.000000 0.000000\n0.000000 4.687176 0.000000\n0.000000 0.000000 4.687176\nYb In\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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{
"id": "mp-13254",
"created_at": "2022-09-04T14:40:51.736716Z",
"structure_string": "Ce1 Mg1 Zn2\n1.0\n0.000000 3.472762 3.472762\n3.472762 0.000000 3.472762\n3.472762 3.472762 0.000000\nCe Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"density": 5.852855006758692,
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"volume": 83.7635466653087,
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"formula_full": "Ce1 Mg1 Zn2",
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"updated_at": "2021-11-28T01:34:59.646000Z",
"spacegroup": 225
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{
"id": "mp-27635",
"created_at": "2022-09-04T14:44:10.895984Z",
"structure_string": "Rb2 Sn1 I6\n1.0\n0.000000 5.926793 5.926793\n5.926793 0.000000 5.926793\n5.926793 5.926793 0.000000\nRb Sn I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sn\n0.244998 0.244998 0.755002 I\n0.244998 0.755002 0.755002 I\n0.755002 0.244998 0.244998 I\n0.244998 0.755002 0.244998 I\n0.755002 0.244998 0.755002 I\n0.755002 0.755002 0.244998 I\n",
"nsites": 9,
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"density": 4.191721926482639,
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"volume": 416.3794368631604,
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"formula_full": "Rb2 Sn1 I6",
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"energy": -25.15147165,
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{
"id": "mp-1074637",
"created_at": "2022-09-04T14:44:12.275465Z",
"structure_string": "Mg8 Si4\n1.0\n3.069305 5.041789 0.000000\n-3.069305 5.041789 0.000000\n0.000000 0.166603 7.264555\nMg Si\n8 4\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.175478 0.666942 0.823209 Mg\n0.824522 0.333058 0.176791 Mg\n0.333058 0.824522 0.176791 Mg\n0.666942 0.175478 0.823209 Mg\n0.165304 0.165304 0.840197 Mg\n0.834696 0.834696 0.159803 Mg\n0.332425 0.332425 0.168132 Si\n0.667575 0.667575 0.831868 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n",
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"elements": [
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}
]
}