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{
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"results": [
{
"id": "mp-1216932",
"created_at": "2022-09-04T14:45:24.334387Z",
"structure_string": "Tl6 Si2 O7\n1.0\n4.721804 -8.178404 0.000000\n4.721804 8.178404 0.000000\n0.000000 0.000000 4.881208\nTl Si O\n6 2 7\ndirect\n0.291787 0.316616 0.742573 Tl\n0.683384 0.975172 0.742573 Tl\n0.024828 0.708213 0.742573 Tl\n0.425232 0.060265 0.205690 Tl\n0.939735 0.364967 0.205690 Tl\n0.635033 0.574768 0.205690 Tl\n0.000000 0.000000 0.233411 Si\n0.666667 0.333333 0.670415 Si\n0.863817 0.052959 0.232182 O\n0.947041 0.810858 0.232182 O\n0.189142 0.136183 0.232182 O\n0.785851 0.260843 0.770277 O\n0.739157 0.525008 0.770277 O\n0.474992 0.214149 0.770277 O\n0.666667 0.333333 0.329957 O\n",
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},
{
"id": "mp-1182108",
"created_at": "2022-09-04T14:41:07.800190Z",
"structure_string": "C8 N4 Cl4\n1.0\n-3.133440 5.175428 6.199248\n3.133440 -5.175428 6.199248\n3.133440 5.175428 -6.199248\nC N Cl\n8 4 4\ndirect\n0.001006 0.148264 0.388105 C\n0.239841 0.851736 0.852742 C\n0.260159 0.612901 0.111895 C\n0.498994 0.387099 0.647258 C\n0.998994 0.851736 0.611895 C\n0.760159 0.148264 0.147258 C\n0.739841 0.387099 0.888105 C\n0.501006 0.612901 0.352742 C\n0.880762 0.146639 0.265877 N\n0.119238 0.853361 0.734123 N\n0.380762 0.614885 0.234123 N\n0.619238 0.385115 0.765877 N\n0.627697 0.898245 0.270548 Cl\n0.372303 0.101755 0.729452 Cl\n0.127697 0.357148 0.229452 Cl\n0.872303 0.642852 0.770548 Cl\n",
"nsites": 16,
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"elements": [
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"volume": 402.13016877105406,
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"formula_full": "C8 N4 Cl4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:13.985000Z",
"spacegroup": 72
},
{
"id": "mp-1099276",
"created_at": "2022-09-04T14:42:27.325841Z",
"structure_string": "Rb1 Mg6 Fe1\n1.0\n3.321458 -5.692499 0.000000\n3.321458 5.692499 0.000000\n0.000000 0.000000 5.317131\nRb Mg Fe\n1 6 1\ndirect\n0.333509 0.666491 0.500000 Rb\n0.325045 0.165053 0.500000 Mg\n0.834947 0.674955 0.500000 Mg\n0.138166 0.310424 0.000000 Mg\n0.689576 0.861834 0.000000 Mg\n0.672224 0.327776 0.000000 Mg\n0.152869 0.847131 0.000000 Mg\n0.853667 0.146333 0.500000 Fe\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.039787889477030366,
"volume": 201.0662064550676,
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"formula_full": "Rb1 Mg6 Fe1",
"formula_reduced": "RbMg6Fe",
"formula_anonymous": "ABC6",
"energy": -15.40597578,
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"updated_at": "2021-11-28T01:35:53.426000Z",
"spacegroup": 38
},
{
"id": "mp-1094566",
"created_at": "2022-09-04T14:42:22.282966Z",
"structure_string": "Mg3 Sb3\n1.0\n1.636451 5.729849 0.000000\n-1.636451 5.729849 0.000000\n0.000000 2.091481 8.041281\nMg Sb\n3 3\ndirect\n0.662055 0.662055 0.678957 Mg\n0.001254 0.001254 0.381965 Mg\n0.780579 0.780579 0.035923 Mg\n0.057908 0.057908 0.004205 Sb\n0.396822 0.396822 0.707224 Sb\n0.268049 0.268049 0.358393 Sb\n",
"nsites": 6,
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"elements": [
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"density": 4.825197543066988,
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"formula_full": "Mg3 Sb3",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -18.54715103,
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"updated_at": "2021-11-28T01:35:44.292000Z",
"spacegroup": 8
},
{
"id": "mp-5328",
"created_at": "2022-09-04T14:47:27.200782Z",
"structure_string": "Cd2 P2 S6\n1.0\n5.455763 3.149290 0.000000\n-5.455763 3.149290 0.000000\n0.000000 2.039439 7.314005\nCd P S\n2 2 6\ndirect\n0.333156 0.666844 0.000000 Cd\n0.666844 0.333156 0.000000 Cd\n0.950045 0.950045 0.154313 P\n0.049955 0.049955 0.845687 P\n0.924510 0.613657 0.233381 S\n0.386343 0.075490 0.766619 S\n0.764302 0.764302 0.767067 S\n0.235698 0.235698 0.232933 S\n0.075490 0.386343 0.766619 S\n0.613657 0.924510 0.233381 S\n",
"nsites": 10,
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"elements": [
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"P",
"S"
],
"chemical_system": "Cd-P-S",
"density": 3.165744225619315,
"density_atomic": 0.03978749537163539,
"volume": 251.33524758457216,
"volume_molar": 15.135762389037437,
"formula_full": "Cd2 P2 S6",
"formula_reduced": "CdPS3",
"formula_anonymous": "ABC3",
"energy": -44.56257611,
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"updated_at": "2021-11-28T01:38:14.270000Z",
"spacegroup": 12
},
{
"id": "mp-1094815",
"created_at": "2022-09-04T14:44:11.310199Z",
"structure_string": "Ce2 Mg4\n1.0\n1.572347 -8.478723 0.000000\n1.572347 8.478723 0.000000\n0.000000 0.000000 5.655910\nCe Mg\n2 4\ndirect\n0.123534 0.876466 0.500000 Ce\n0.765891 0.234109 0.500000 Ce\n0.998469 0.001531 0.000000 Mg\n0.333270 0.666730 0.000000 Mg\n0.667596 0.332404 0.000000 Mg\n0.444573 0.555427 0.500000 Mg\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.156229294892078,
"density_atomic": 0.03978688339708138,
"volume": 150.80346807058876,
"volume_molar": 15.135995196954186,
"formula_full": "Ce2 Mg4",
"formula_reduced": "CeMg2",
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"energy": -18.01734693,
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"updated_at": "2021-11-28T01:36:29.368000Z",
"spacegroup": 38
},
{
"id": "mp-978093",
"created_at": "2022-09-04T14:41:19.833843Z",
"structure_string": "Ho4 S6\n1.0\n6.459849 -3.435385 0.000000\n6.459849 3.435385 0.000000\n4.632891 0.000000 5.662848\nHo S\n4 6\ndirect\n0.850187 0.850187 0.850187 Ho\n0.649813 0.649813 0.649813 Ho\n0.350187 0.350187 0.350187 Ho\n0.149813 0.149813 0.149813 Ho\n0.551392 0.948608 0.250000 S\n0.250000 0.551392 0.948608 S\n0.948608 0.250000 0.551392 S\n0.051392 0.750000 0.448608 S\n0.750000 0.448608 0.051392 S\n0.448608 0.051392 0.750000 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ho",
"S"
],
"chemical_system": "Ho-S",
"density": 5.629667303827902,
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"volume": 251.34061982107252,
"volume_molar": 15.136085912681446,
"formula_full": "Ho4 S6",
"formula_reduced": "Ho2S3",
"formula_anonymous": "A2B3",
"energy": -66.73019743,
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"updated_at": "2021-11-28T01:35:29.081000Z",
"spacegroup": 167
},
{
"id": "mp-20233",
"created_at": "2022-09-04T14:45:22.959647Z",
"structure_string": "Ca2 Mn2 Sn2\n1.0\n4.528882 0.000000 0.000000\n0.000000 4.528882 0.000000\n0.000000 0.000000 7.352613\nCa Mn Sn\n2 2 2\ndirect\n0.000000 0.500000 0.676460 Ca\n0.500000 0.000000 0.323540 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.781751 Sn\n0.000000 0.500000 0.218249 Sn\n",
"nsites": 6,
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"elements": [
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"Mn",
"Sn"
],
"chemical_system": "Ca-Mn-Sn",
"density": 4.706659969112035,
"density_atomic": 0.03978574841439433,
"volume": 150.80777009662143,
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"formula_full": "Ca2 Mn2 Sn2",
"formula_reduced": "CaMnSn",
"formula_anonymous": "ABC",
"energy": -31.853428269999995,
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"updated_at": "2021-11-28T01:37:00.241000Z",
"spacegroup": 129
},
{
"id": "mp-1199182",
"created_at": "2022-09-04T14:45:19.607036Z",
"structure_string": "K8 Cu16 Sb8 Se24\n1.0\n10.998224 0.000000 0.000000\n0.000000 6.790206 0.000000\n0.000000 6.466318 18.847557\nK Cu Sb Se\n8 16 8 24\ndirect\n0.367496 0.514685 0.786036 K\n0.132504 0.514685 0.286036 K\n0.632504 0.485315 0.213964 K\n0.867496 0.485315 0.713964 K\n0.371093 0.010558 0.288997 K\n0.128907 0.010558 0.788997 K\n0.628907 0.989442 0.711003 K\n0.871093 0.989442 0.211003 K\n0.363182 0.352722 0.629539 Cu\n0.136818 0.352722 0.129539 Cu\n0.636818 0.647278 0.370461 Cu\n0.863182 0.647278 0.870461 Cu\n0.168970 0.056669 0.444989 Cu\n0.331030 0.056669 0.944989 Cu\n0.831030 0.943331 0.555011 Cu\n0.668970 0.943331 0.055011 Cu\n0.036877 0.339153 0.582111 Cu\n0.463123 0.339153 0.082111 Cu\n0.963123 0.660847 0.417889 Cu\n0.536877 0.660847 0.917889 Cu\n0.449804 0.832388 0.585225 Cu\n0.050196 0.832388 0.085225 Cu\n0.550196 0.167612 0.414775 Cu\n0.949804 0.167612 0.914775 Cu\n0.144206 0.879761 0.589836 Sb\n0.355794 0.879761 0.089836 Sb\n0.855794 0.120239 0.410164 Sb\n0.644206 0.120239 0.910164 Sb\n0.354330 0.493729 0.482488 Sb\n0.145670 0.493729 0.982488 Sb\n0.645670 0.506271 0.517512 Sb\n0.854330 0.506271 0.017512 Sb\n0.367587 0.899911 0.464378 Se\n0.132413 0.899911 0.964378 Se\n0.632413 0.100089 0.535622 Se\n0.867587 0.100089 0.035622 Se\n0.442496 0.491451 0.357415 Se\n0.057504 0.491451 0.857415 Se\n0.557504 0.508549 0.642585 Se\n0.942496 0.508549 0.142585 Se\n0.951758 0.000090 0.648468 Se\n0.548242 0.000090 0.148468 Se\n0.048242 0.999910 0.351532 Se\n0.451758 0.999910 0.851532 Se\n0.328300 0.978763 0.659127 Se\n0.171700 0.978763 0.159127 Se\n0.671700 0.021237 0.340873 Se\n0.828300 0.021237 0.840873 Se\n0.127557 0.387664 0.464051 Se\n0.372443 0.387664 0.964051 Se\n0.872443 0.612336 0.535949 Se\n0.627557 0.612336 0.035949 Se\n0.167489 0.472077 0.657783 Se\n0.332511 0.472077 0.157783 Se\n0.832511 0.527923 0.342217 Se\n0.667489 0.527923 0.842217 Se\n",
"nsites": 56,
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"Se"
],
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"volume": 1407.539450554905,
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"formula_full": "K8 Cu16 Sb8 Se24",
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"spacegroup": 14
},
{
"id": "mp-1079421",
"created_at": "2022-09-04T14:42:18.123066Z",
"structure_string": "U2 Hg6\n1.0\n3.422607 -5.797949 0.000000\n3.422607 5.797949 0.000000\n0.000000 0.000000 5.066424\nU Hg\n2 6\ndirect\n0.665966 0.334034 0.750000 U\n0.334034 0.665966 0.250000 U\n0.669215 0.834591 0.750000 Hg\n0.165397 0.834603 0.750000 Hg\n0.165409 0.330785 0.750000 Hg\n0.330785 0.165409 0.250000 Hg\n0.834603 0.165397 0.250000 Hg\n0.834591 0.669215 0.250000 Hg\n",
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{
"id": "mp-1104926",
"created_at": "2022-09-04T14:46:07.595470Z",
"structure_string": "Sr4 Si2 S8\n1.0\n6.687479 0.000000 0.000000\n0.000000 6.680482 0.000000\n0.000000 2.569917 7.876471\nSr Si S\n4 2 8\ndirect\n0.250000 0.721824 0.949192 Sr\n0.750000 0.278176 0.050808 Sr\n0.250000 0.767318 0.431746 Sr\n0.750000 0.232682 0.568254 Sr\n0.250000 0.277263 0.799242 Si\n0.750000 0.722737 0.200758 Si\n0.250000 0.109519 0.064047 S\n0.750000 0.890481 0.935953 S\n0.250000 0.086430 0.633539 S\n0.750000 0.913570 0.366461 S\n0.497747 0.487697 0.740163 S\n0.997747 0.512303 0.259837 S\n0.502253 0.512303 0.259837 S\n0.002253 0.487697 0.740163 S\n",
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{
"id": "mp-1232035",
"created_at": "2022-09-04T14:45:20.193528Z",
"structure_string": "Eu8 Mg4 S16\n1.0\n3.959256 0.000000 0.000000\n0.000000 13.223893 0.000000\n0.000000 0.000000 13.442053\nEu Mg S\n8 4 16\ndirect\n0.250000 0.121475 0.073403 Eu\n0.750000 0.878525 0.926597 Eu\n0.750000 0.378525 0.573403 Eu\n0.250000 0.621475 0.426597 Eu\n0.250000 0.131953 0.707632 Eu\n0.750000 0.868047 0.292368 Eu\n0.750000 0.368047 0.207632 Eu\n0.250000 0.631953 0.792368 Eu\n0.750000 0.108063 0.459117 Mg\n0.250000 0.891937 0.540883 Mg\n0.250000 0.391937 0.959117 Mg\n0.750000 0.608063 0.040883 Mg\n0.750000 0.005400 0.615223 S\n0.250000 0.994600 0.384777 S\n0.250000 0.494600 0.115223 S\n0.750000 0.505400 0.884777 S\n0.250000 0.023194 0.887431 S\n0.750000 0.976806 0.112569 S\n0.750000 0.476806 0.387431 S\n0.250000 0.523194 0.612569 S\n0.250000 0.229178 0.251596 S\n0.750000 0.770822 0.748404 S\n0.750000 0.270822 0.751596 S\n0.250000 0.729178 0.248404 S\n0.750000 0.268666 0.012680 S\n0.250000 0.731334 0.987320 S\n0.250000 0.231334 0.512680 S\n0.750000 0.768666 0.487320 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"S"
],
"chemical_system": "Eu-Mg-S",
"density": 4.308287705936529,
"density_atomic": 0.03978501424136918,
"volume": 703.7825808011171,
"volume_molar": 15.136706307215718,
"formula_full": "Eu8 Mg4 S16",
"formula_reduced": "Eu2MgS4",
"formula_anonymous": "AB2C4",
"energy": -204.1821978,
"energy_per_atom": -7.29222135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.1341978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.593000Z",
"spacegroup": 62
}
]
}