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{
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"results": [
{
"id": "mp-1074703",
"created_at": "2022-09-04T14:46:03.810460Z",
"structure_string": "Mg8 Si4\n1.0\n5.516721 0.000000 0.000000\n-2.571055 6.420568 0.000000\n-2.740764 -1.900192 6.973186\nMg Si\n8 4\ndirect\n0.684831 0.260579 0.811334 Mg\n0.148422 0.564599 0.718086 Mg\n0.013819 0.047550 0.630643 Mg\n0.381198 0.053198 0.366090 Mg\n0.535226 0.560287 0.511155 Mg\n0.387538 0.358008 0.073720 Mg\n0.914701 0.248110 0.253275 Mg\n0.809963 0.844465 0.935866 Mg\n0.652525 0.825745 0.249791 Si\n0.373024 0.967181 0.969045 Si\n0.971005 0.653482 0.369273 Si\n0.128328 0.617265 0.111833 Si\n",
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{
"id": "mp-24420",
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"structure_string": "H2 Se1\n1.0\n0.000000 2.451442 2.451442\n2.451442 0.000000 2.451442\n2.451442 2.451442 0.000000\nH Se\n2 1\ndirect\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n0.000000 0.000000 0.000000 Se\n",
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"formula_full": "H2 Se1",
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"updated_at": "2021-11-28T01:36:29.747000Z",
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},
{
"id": "mp-807564",
"created_at": "2022-09-04T14:40:41.586194Z",
"structure_string": "Li8 Fe2 O6 F2\n1.0\n5.282218 0.000000 0.000000\n-2.114963 -4.922086 0.000000\n0.912828 2.465225 -7.374653\nLi Fe O F\n8 2 6 2\ndirect\n0.760618 0.127887 0.921569 Li\n0.256662 0.576928 0.916903 Li\n0.216405 0.461110 0.714878 Li\n0.746699 0.753914 0.504250 Li\n0.237709 0.262727 0.500352 Li\n0.784884 0.534160 0.279153 Li\n0.743738 0.434990 0.081746 Li\n0.260331 0.877694 0.051862 Li\n0.780845 0.856903 0.737993 Fe\n0.235015 0.117178 0.288997 Fe\n0.970969 0.946942 0.878806 O\n0.506835 0.407678 0.896611 O\n0.002060 0.727316 0.697617 O\n0.342817 0.676835 0.491925 O\n0.998063 0.271672 0.306572 O\n0.488761 0.577188 0.110310 O\n0.657468 0.331903 0.499088 F\n0.010121 0.056978 0.121366 F\n",
"nsites": 18,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.6086337835771376,
"density_atomic": 0.09387833889887844,
"volume": 191.73752125491694,
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"formula_full": "Li8 Fe2 O6 F2",
"formula_reduced": "Li4FeO3F",
"formula_anonymous": "ABC3D4",
"energy": -50.07339072,
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"updated_at": "2021-11-28T01:35:04.697000Z",
"spacegroup": 1
},
{
"id": "mp-1021368",
"created_at": "2022-09-04T14:44:20.812300Z",
"structure_string": "Mg12 Ti2 Si2\n1.0\n4.783679 0.000000 0.000000\n0.000000 6.290403 0.000000\n0.000000 0.000000 10.710808\nMg Ti Si\n12 2 2\ndirect\n0.000000 0.253263 0.083344 Mg\n0.000000 0.746737 0.083344 Mg\n0.000000 0.500000 0.833342 Mg\n0.500000 0.246723 0.913238 Mg\n0.500000 0.753277 0.913238 Mg\n0.500000 0.500000 0.667297 Mg\n0.000000 0.753263 0.583344 Mg\n0.000000 0.246737 0.583344 Mg\n0.000000 0.000000 0.333342 Mg\n0.500000 0.746723 0.413238 Mg\n0.500000 0.253277 0.413238 Mg\n0.500000 0.000000 0.167297 Mg\n0.000000 0.500000 0.321518 Ti\n0.000000 0.000000 0.821518 Ti\n0.500000 0.500000 0.184678 Si\n0.500000 0.000000 0.684678 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Si-Ti",
"density": 2.2853021819892976,
"density_atomic": 0.04964291203798563,
"volume": 322.3018018716783,
"volume_molar": 12.13091761295549,
"formula_full": "Mg12 Ti2 Si2",
"formula_reduced": "Mg6TiSi",
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"energy": -44.50882922,
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"updated_at": "2021-11-28T01:36:25.622000Z",
"spacegroup": 38
},
{
"id": "mp-28198",
"created_at": "2022-09-04T14:39:25.204782Z",
"structure_string": "Rb6 In6 I24\n1.0\n8.105396 -12.767653 0.000000\n8.105396 12.767653 0.000000\n-12.006261 0.000000 9.195657\nRb In I\n6 6 24\ndirect\n0.876422 0.688616 0.092834 Rb\n0.092834 0.876422 0.688616 Rb\n0.688616 0.092834 0.876422 Rb\n0.188616 0.376422 0.592834 Rb\n0.592834 0.188616 0.376422 Rb\n0.376422 0.592834 0.188616 Rb\n0.863328 0.075163 0.681250 In\n0.681250 0.863328 0.075163 In\n0.075163 0.681250 0.863328 In\n0.575163 0.363328 0.181250 In\n0.181250 0.575163 0.363328 In\n0.363328 0.181250 0.575163 In\n0.963127 0.114984 0.909653 I\n0.909653 0.963127 0.114984 I\n0.114984 0.909653 0.963127 I\n0.614984 0.463127 0.409653 I\n0.409653 0.614984 0.463127 I\n0.463127 0.409653 0.614984 I\n0.073747 0.329353 0.782193 I\n0.782193 0.073747 0.329353 I\n0.329353 0.782193 0.073747 I\n0.829353 0.573747 0.282193 I\n0.282193 0.829353 0.573747 I\n0.573747 0.282193 0.829353 I\n0.616472 0.008100 0.550690 I\n0.550690 0.616472 0.008100 I\n0.008100 0.550690 0.616472 I\n0.508100 0.116472 0.050690 I\n0.050690 0.508100 0.116472 I\n0.116472 0.050690 0.508100 I\n0.792564 0.846160 0.475743 I\n0.475743 0.792564 0.846160 I\n0.846160 0.475743 0.792564 I\n0.346160 0.292564 0.975743 I\n0.975743 0.346160 0.292564 I\n0.292564 0.975743 0.346160 I\n",
"nsites": 36,
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"elements": [
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"In",
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],
"chemical_system": "I-In-Rb",
"density": 3.7057528383916076,
"density_atomic": 0.018914916692290045,
"volume": 1903.2597703522556,
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"formula_full": "Rb6 In6 I24",
"formula_reduced": "RbInI4",
"formula_anonymous": "ABC4",
"energy": -100.13611018,
"energy_per_atom": -2.781558616111111,
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"updated_at": "2021-11-28T01:34:24.979000Z",
"spacegroup": 161
},
{
"id": "mp-1114086",
"created_at": "2022-09-04T14:41:29.440321Z",
"structure_string": "Rb2 Tl1 Hg1 Br6\n1.0\n0.000000 5.736024 5.736024\n5.736024 0.000000 5.736024\n5.736024 5.736024 0.000000\nRb Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.745904 0.254096 0.254096 Br\n0.254096 0.254096 0.745904 Br\n0.254096 0.745904 0.745904 Br\n0.254096 0.745904 0.254096 Br\n0.745904 0.254096 0.745904 Br\n0.745904 0.745904 0.254096 Br\n",
"nsites": 10,
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"elements": [
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"Hg",
"Br"
],
"chemical_system": "Br-Hg-Rb-Tl",
"density": 4.642754289484784,
"density_atomic": 0.02649336513154598,
"volume": 377.45299437604757,
"volume_molar": 22.73075062416047,
"formula_full": "Rb2 Tl1 Hg1 Br6",
"formula_reduced": "Rb2TlHgBr6",
"formula_anonymous": "ABC2D6",
"energy": -27.81391095,
"energy_per_atom": -2.781391095,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:11.991000Z",
"spacegroup": 225
},
{
"id": "mp-1097216",
"created_at": "2022-09-04T14:44:27.246848Z",
"structure_string": "Ca1 Pd2 Pb1\n1.0\n-5.079510 5.636626 8.066490\n5.079510 -5.636626 8.066490\n5.079510 5.636626 -8.066490\nCa Pd Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.242859 0.242859 Pd\n0.000000 0.757141 0.757141 Pd\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Pb-Pd",
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"density_atomic": 0.0043298650522134614,
"volume": 923.8163203158417,
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"formula_full": "Ca1 Pd2 Pb1",
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"formula_anonymous": "ABC2",
"energy": -11.12414855,
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"updated_at": "2021-11-28T01:36:38.054000Z",
"spacegroup": 71
},
{
"id": "mp-570652",
"created_at": "2022-09-04T14:43:08.347134Z",
"structure_string": "Hg24 Bi4 As16 Cl28\n1.0\n12.501167 0.000000 0.000000\n0.000000 12.501167 0.000000\n0.000000 0.000000 12.501167\nHg Bi As Cl\n24 4 16 28\ndirect\n0.804470 0.046828 0.813897 Hg\n0.953172 0.313897 0.695530 Hg\n0.195530 0.546828 0.686103 Hg\n0.304470 0.046828 0.686103 Hg\n0.953172 0.186103 0.195530 Hg\n0.453172 0.186103 0.304470 Hg\n0.304470 0.453172 0.186103 Hg\n0.186103 0.195530 0.953172 Hg\n0.186103 0.304470 0.453172 Hg\n0.313897 0.804470 0.453172 Hg\n0.046828 0.686103 0.304470 Hg\n0.686103 0.304470 0.046828 Hg\n0.453172 0.313897 0.804470 Hg\n0.686103 0.195530 0.546828 Hg\n0.313897 0.695530 0.953172 Hg\n0.695530 0.546828 0.813897 Hg\n0.813897 0.804470 0.046828 Hg\n0.546828 0.813897 0.695530 Hg\n0.195530 0.953172 0.186103 Hg\n0.804470 0.453172 0.313897 Hg\n0.046828 0.813897 0.804470 Hg\n0.546828 0.686103 0.195530 Hg\n0.813897 0.695530 0.546828 Hg\n0.695530 0.953172 0.313897 Hg\n0.000000 0.000000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.232957 0.767043 0.267043 As\n0.151645 0.348355 0.651645 As\n0.651645 0.348355 0.848355 As\n0.732957 0.732957 0.732957 As\n0.848355 0.651645 0.348355 As\n0.348355 0.848355 0.651645 As\n0.848355 0.848355 0.848355 As\n0.732957 0.767043 0.232957 As\n0.267043 0.267043 0.267043 As\n0.267043 0.232957 0.767043 As\n0.348355 0.651645 0.151645 As\n0.232957 0.732957 0.767043 As\n0.767043 0.232957 0.732957 As\n0.651645 0.151645 0.348355 As\n0.767043 0.267043 0.232957 As\n0.151645 0.151645 0.151645 As\n0.956200 0.950582 0.291683 Cl\n0.791683 0.956200 0.549418 Cl\n0.549418 0.708317 0.456200 Cl\n0.450582 0.208317 0.043800 Cl\n0.549418 0.791683 0.956200 Cl\n0.956200 0.549418 0.791683 Cl\n0.043800 0.049418 0.708317 Cl\n0.708317 0.456200 0.549418 Cl\n0.043800 0.450582 0.208317 Cl\n0.291683 0.956200 0.950582 Cl\n0.543800 0.049418 0.791683 Cl\n0.049418 0.708317 0.043800 Cl\n0.500000 0.000000 0.500000 Cl\n0.456200 0.549418 0.708317 Cl\n0.000000 0.500000 0.500000 Cl\n0.049418 0.791683 0.543800 Cl\n0.208317 0.043800 0.450582 Cl\n0.543800 0.450582 0.291683 Cl\n0.950582 0.291683 0.956200 Cl\n0.456200 0.950582 0.208317 Cl\n0.791683 0.543800 0.049418 Cl\n0.450582 0.291683 0.543800 Cl\n0.950582 0.208317 0.456200 Cl\n0.500000 0.500000 0.000000 Cl\n0.291683 0.543800 0.450582 Cl\n0.000000 0.000000 0.000000 Cl\n0.208317 0.456200 0.950582 Cl\n0.708317 0.043800 0.049418 Cl\n",
"nsites": 72,
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],
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"density": 6.6649545778954735,
"density_atomic": 0.03685367705843962,
"volume": 1953.6720823224273,
"volume_molar": 16.340678164761062,
"formula_full": "Hg24 Bi4 As16 Cl28",
"formula_reduced": "Hg6BiAs4Cl7",
"formula_anonymous": "AB4C6D7",
"energy": -200.23346977,
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"updated_at": "2021-11-28T01:36:04.835000Z",
"spacegroup": 205
},
{
"id": "mp-1039170",
"created_at": "2022-09-04T14:47:10.777935Z",
"structure_string": "Mg1 Bi1\n1.0\n0.000000 3.058867 3.058867\n3.058867 0.000000 3.058867\n3.058867 3.058867 0.000000\nMg Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Bi\n",
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"volume": 57.24160181282119,
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"formula_full": "Mg1 Bi1",
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"energy": -5.561755,
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"spacegroup": 225
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{
"id": "mp-1111796",
"created_at": "2022-09-04T14:46:32.424311Z",
"structure_string": "Rb2 As1 Au1 I6\n1.0\n0.000000 5.865402 5.865402\n5.865402 0.000000 5.865402\n5.865402 5.865402 0.000000\nRb As Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.752205 0.247795 0.247795 I\n0.247795 0.247795 0.752205 I\n0.247795 0.752205 0.752205 I\n0.247795 0.752205 0.247795 I\n0.752205 0.247795 0.752205 I\n0.752205 0.752205 0.247795 I\n",
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"formula_full": "Rb2 As1 Au1 I6",
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"spacegroup": 225
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{
"id": "mp-1097572",
"created_at": "2022-09-04T14:41:45.988625Z",
"structure_string": "Ti1 Cu2 Au1\n1.0\n-8.359056 0.000000 -4.826103\n-7.516873 0.141802 3.367399\n-5.358822 6.245691 -0.370454\nTi Cu Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.752524 0.000000 0.000000 Cu\n0.247476 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Au\n",
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"density": 1.5472669919693982,
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"formula_full": "Ti1 Cu2 Au1",
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"formula_anonymous": "ABC2",
"energy": -11.12302629,
"energy_per_atom": -2.7807565725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.12302629,
"band_gap": 0.0196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8658021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.590000Z",
"spacegroup": 71
},
{
"id": "mp-1006059",
"created_at": "2022-09-04T14:43:11.958957Z",
"structure_string": "Tl6 Bi2\n1.0\n3.729055 -6.458913 0.000000\n3.729055 6.458913 0.000000\n0.000000 0.000000 5.389167\nTl Bi\n6 2\ndirect\n0.169781 0.339562 0.250000 Tl\n0.660438 0.830219 0.250000 Tl\n0.169781 0.830219 0.250000 Tl\n0.830219 0.660438 0.750000 Tl\n0.339562 0.169781 0.750000 Tl\n0.830219 0.169781 0.750000 Tl\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tl",
"Bi"
],
"chemical_system": "Bi-Tl",
"density": 10.517436213013115,
"density_atomic": 0.030816273931747514,
"volume": 259.6030921103102,
"volume_molar": 19.542079530244166,
"formula_full": "Tl6 Bi2",
"formula_reduced": "Tl3Bi",
"formula_anonymous": "AB3",
"energy": -22.24317093,
"energy_per_atom": -2.78039636625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.24317093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.018000Z",
"spacegroup": 194
}
]
}