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{
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"results": [
{
"id": "mp-1073037",
"created_at": "2022-09-04T14:40:59.142063Z",
"structure_string": "Mg8 Si12\n1.0\n4.082936 0.000000 0.000000\n1.869925 5.031492 0.000000\n1.771029 1.116428 17.319870\nMg Si\n8 12\ndirect\n0.945855 0.314415 0.802440 Mg\n0.465856 0.873809 0.198885 Mg\n0.172124 0.738452 0.910688 Mg\n0.213299 0.493197 0.095040 Mg\n0.161891 0.425056 0.300180 Mg\n0.268950 0.732880 0.702089 Mg\n0.657916 0.191329 0.450012 Mg\n0.021145 0.339073 0.593401 Mg\n0.825176 0.400798 0.975408 Si\n0.927782 0.066878 0.082431 Si\n0.458758 0.170262 0.916604 Si\n0.550217 0.850459 0.028328 Si\n0.861306 0.993683 0.305124 Si\n0.549473 0.182948 0.698420 Si\n0.424126 0.810440 0.375018 Si\n0.356591 0.749886 0.523366 Si\n0.984270 0.570585 0.446577 Si\n0.745903 0.910187 0.591458 Si\n0.656548 0.867341 0.808569 Si\n0.753637 0.318311 0.196120 Si\n",
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"elements": [
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"formula_full": "Mg8 Si12",
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"spacegroup": 1
},
{
"id": "mp-1235078",
"created_at": "2022-09-04T14:40:59.144248Z",
"structure_string": "Ba4 Li1 Rh4 O12\n1.0\n5.914537 0.098749 -0.194245\n-2.871749 4.974016 0.000000\n-0.325159 -0.187731 9.982340\nBa Li Rh O\n4 1 4 12\ndirect\n0.750643 0.375321 0.724068 Ba\n0.324195 0.662098 0.251595 Ba\n0.045660 0.022830 0.485284 Ba\n0.919040 0.959520 0.045489 Ba\n0.283130 0.141565 0.850875 Li\n0.314626 0.657313 0.887983 Rh\n0.690786 0.345392 0.387481 Rh\n0.627127 0.313563 0.111539 Rh\n0.382564 0.691283 0.613833 Rh\n0.212660 0.370881 0.733064 O\n0.806484 0.174839 0.246799 O\n0.365646 0.182823 0.263737 O\n0.637084 0.818543 0.784893 O\n0.212660 0.841780 0.733064 O\n0.806484 0.631645 0.246799 O\n0.590299 0.035564 0.511704 O\n0.382076 0.421819 0.011547 O\n0.382076 0.960257 0.011547 O\n0.590299 0.554735 0.511704 O\n0.075687 0.537843 0.472368 O\n0.913276 0.456638 0.977127 O\n",
"nsites": 21,
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"elements": [
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"chemical_system": "Ba-Li-O-Rh",
"density": 6.504942826089293,
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"formula_full": "Ba4 Li1 Rh4 O12",
"formula_reduced": "Ba4Li(RhO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -139.86204125,
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"updated_at": "2021-11-28T01:35:21.717000Z",
"spacegroup": 8
},
{
"id": "mp-1222061",
"created_at": "2022-09-04T14:40:59.188175Z",
"structure_string": "Mg1 Al1 Cr3 Fe1 O8\n1.0\n5.092070 -3.002060 0.000000\n5.092070 3.002060 0.000000\n3.322188 0.000000 4.889235\nMg Al Cr Fe O\n1 1 3 1 8\ndirect\n0.124191 0.124191 0.124191 Mg\n0.499411 0.499411 0.499411 Al\n0.000695 0.500003 0.500003 Cr\n0.500003 0.500003 0.000695 Cr\n0.500003 0.000695 0.500003 Cr\n0.876004 0.876004 0.876004 Fe\n0.290731 0.728939 0.728939 O\n0.728939 0.728939 0.290731 O\n0.728939 0.290731 0.728939 O\n0.739774 0.739774 0.739774 O\n0.713594 0.268164 0.268164 O\n0.268164 0.268164 0.713594 O\n0.268164 0.713594 0.268164 O\n0.261388 0.261388 0.261388 O\n",
"nsites": 14,
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"elements": [
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"Al",
"Cr",
"Fe",
"O"
],
"chemical_system": "Al-Cr-Fe-Mg-O",
"density": 4.344791816478003,
"density_atomic": 0.0936576798279015,
"volume": 149.48053406538978,
"volume_molar": 6.429948693012517,
"formula_full": "Mg1 Al1 Cr3 Fe1 O8",
"formula_reduced": "MgAlCr3FeO8",
"formula_anonymous": "ABCD3E8",
"energy": -117.48705435,
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"updated_at": "2021-11-28T01:35:13.588000Z",
"spacegroup": 160
},
{
"id": "mp-1666600",
"created_at": "2022-09-04T14:40:59.146927Z",
"structure_string": "Ba2 Sr8 Fe10 O30\n1.0\n-3.939301 3.938769 -0.000604\n-3.939302 -3.938770 -0.000606\n-3.936271 0.000003 19.840194\nBa Sr Fe O\n2 8 10 30\ndirect\n0.449870 0.950014 0.100021 Ba\n0.950014 0.449871 0.100021 Ba\n0.348608 0.848875 0.302637 Sr\n0.848873 0.348608 0.302637 Sr\n0.051630 0.551240 0.896940 Sr\n0.551240 0.051631 0.896940 Sr\n0.249536 0.749536 0.500945 Sr\n0.749533 0.249535 0.500945 Sr\n0.150496 0.650254 0.699156 Sr\n0.650254 0.150496 0.699157 Sr\n0.199799 0.199790 0.600130 Fe\n0.700341 0.700334 0.599763 Fe\n0.002187 0.002190 0.995148 Fe\n0.398768 0.398768 0.202794 Fe\n0.898045 0.898050 0.203806 Fe\n0.501429 0.501425 0.997319 Fe\n0.299298 0.299272 0.401831 Fe\n0.798759 0.798778 0.402055 Fe\n0.100997 0.101001 0.797863 Fe\n0.601276 0.601269 0.797303 Fe\n0.448604 0.448604 0.102261 O\n0.947945 0.947945 0.103934 O\n0.347134 0.347134 0.303421 O\n0.849646 0.849647 0.302284 O\n0.053923 0.053923 0.894091 O\n0.553270 0.553271 0.893503 O\n0.249507 0.249508 0.501120 O\n0.749500 0.749500 0.501352 O\n0.151161 0.151162 0.699471 O\n0.649177 0.649176 0.700251 O\n0.449245 0.950133 0.600550 O\n0.950134 0.449244 0.600550 O\n0.950502 0.950501 0.600701 O\n0.449078 0.449078 0.600333 O\n0.252696 0.753098 0.994066 O\n0.753097 0.252698 0.994066 O\n0.648135 0.145521 0.206404 O\n0.145520 0.648136 0.206404 O\n0.753208 0.753209 0.993947 O\n0.252782 0.252782 0.994061 O\n0.145309 0.145309 0.206218 O\n0.648208 0.648209 0.206563 O\n0.548669 0.048964 0.402320 O\n0.048963 0.548671 0.402320 O\n0.354487 0.848416 0.796889 O\n0.848416 0.354486 0.796889 O\n0.049273 0.049275 0.402532 O\n0.548313 0.548314 0.402139 O\n0.847650 0.847650 0.796900 O\n0.355495 0.355496 0.797048 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
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"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 5.431872310975166,
"density_atomic": 0.08120842239537562,
"volume": 615.6996839141556,
"volume_molar": 7.415660324837106,
"formula_full": "Ba2 Sr8 Fe10 O30",
"formula_reduced": "BaSr4(FeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -360.70105693,
"energy_per_atom": -7.2140211386,
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"updated_at": "2021-11-28T01:35:12.547000Z",
"spacegroup": 99
},
{
"id": "mp-510164",
"created_at": "2022-09-04T14:40:59.148842Z",
"structure_string": "Fe4 Sn2\n1.0\n2.205844 -3.820634 0.000000\n2.205844 3.820634 0.000000\n0.000000 0.000000 5.267105\nFe Sn\n4 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
"nsites": 6,
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],
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"density": 8.618850836039002,
"density_atomic": 0.06758324601823885,
"volume": 88.77939953314413,
"volume_molar": 8.910700676281204,
"formula_full": "Fe4 Sn2",
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"formula_anonymous": "AB2",
"energy": -40.70797593,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:57.410000Z",
"spacegroup": 194
},
{
"id": "mp-1182967",
"created_at": "2022-09-04T14:40:59.162650Z",
"structure_string": "Al2 Cu4 As2 O24\n1.0\n3.805464 7.619780 0.000000\n-3.805464 7.619780 0.000000\n0.000000 5.665009 8.141422\nAl Cu As O\n2 4 2 24\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.595400 0.638707 0.926413 Cu\n0.361293 0.404600 0.573587 Cu\n0.404600 0.361293 0.073587 Cu\n0.638707 0.595400 0.426413 Cu\n0.289288 0.710712 0.750000 As\n0.710712 0.289288 0.250000 As\n0.273050 0.948811 0.640955 O\n0.051189 0.726950 0.859045 O\n0.726950 0.051189 0.359045 O\n0.948811 0.273050 0.140955 O\n0.441815 0.581789 0.880236 O\n0.418211 0.558185 0.619764 O\n0.558185 0.418211 0.119764 O\n0.581789 0.441815 0.380236 O\n0.578350 0.888674 0.737561 O\n0.111326 0.421650 0.762439 O\n0.421650 0.111326 0.262439 O\n0.888674 0.578350 0.237561 O\n0.739779 0.668924 0.987319 O\n0.331076 0.260221 0.512681 O\n0.260221 0.331076 0.012681 O\n0.668924 0.739779 0.487319 O\n0.067061 0.940972 0.035052 O\n0.059028 0.932939 0.464948 O\n0.932939 0.059028 0.964948 O\n0.940972 0.067061 0.535052 O\n0.971538 0.430047 0.739645 O\n0.569953 0.028462 0.760355 O\n0.028462 0.569953 0.260355 O\n0.430047 0.971538 0.239645 O\n",
"nsites": 32,
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"elements": [
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"As",
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],
"chemical_system": "Al-As-Cu-O",
"density": 2.9612047279610696,
"density_atomic": 0.06777502179820104,
"volume": 472.15034611540887,
"volume_molar": 8.885487013092849,
"formula_full": "Al2 Cu4 As2 O24",
"formula_reduced": "AlCu2AsO12",
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"energy": -176.82713903,
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"spacegroup": 15
},
{
"id": "mp-1218776",
"created_at": "2022-09-04T14:40:59.166813Z",
"structure_string": "Sr2 La2 Mn4 O11\n1.0\n-5.624160 -0.000067 0.000014\n0.000067 5.624143 0.000014\n-2.812028 2.812020 -7.738398\nSr La Mn O\n2 2 4 11\ndirect\n0.125001 0.624999 0.749993 Sr\n0.625006 0.125000 0.749994 Sr\n0.374996 0.875003 0.250002 La\n0.875001 0.375000 0.250004 La\n0.996013 0.996016 0.007971 Mn\n0.504230 0.504229 0.991534 Mn\n0.253983 0.253985 0.492027 Mn\n0.745774 0.745774 0.508459 Mn\n0.241486 0.759335 0.999181 O\n0.759335 0.241485 0.999181 O\n0.490663 0.008506 0.500824 O\n0.008507 0.490666 0.500823 O\n0.241466 0.241466 0.999175 O\n0.759363 0.759363 0.999174 O\n0.490639 0.490639 0.500829 O\n0.008527 0.008527 0.500831 O\n0.867112 0.867115 0.265787 O\n0.382882 0.382879 0.234232 O\n0.625015 0.625014 0.749980 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 5.758200962258694,
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"volume": 244.77432974156883,
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"formula_full": "Sr2 La2 Mn4 O11",
"formula_reduced": "Sr2La2Mn4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -156.32322692999998,
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{
"id": "mp-761101",
"created_at": "2022-09-04T14:40:59.170023Z",
"structure_string": "Li8 V4 O12 F4\n1.0\n5.150123 0.000000 0.000000\n-1.788351 7.519115 0.000000\n-1.695955 -1.567230 7.390890\nLi V O F\n8 4 12 4\ndirect\n0.513721 0.371129 0.118355 Li\n0.494139 0.731675 0.259162 Li\n0.542597 0.121676 0.383798 Li\n0.502003 0.503572 0.497001 Li\n0.004474 0.372599 0.614675 Li\n0.452670 0.873120 0.607324 Li\n0.510288 0.264130 0.749773 Li\n0.496314 0.630914 0.881852 Li\n0.026312 0.895048 0.165280 V\n0.000948 0.282191 0.230350 V\n0.000995 0.721547 0.760277 V\n0.964912 0.095945 0.842849 V\n0.801100 0.251325 0.005263 O\n0.207990 0.115363 0.120092 O\n0.802764 0.001180 0.250072 O\n0.264416 0.472896 0.251445 O\n0.780934 0.347774 0.351941 O\n0.261358 0.880252 0.348535 O\n0.751628 0.133230 0.654781 O\n0.226535 0.642365 0.656283 O\n0.748328 0.521459 0.739720 O\n0.192777 0.995320 0.753293 O\n0.768577 0.885768 0.872879 O\n0.183393 0.756983 0.991415 O\n0.731564 0.658112 0.118622 F\n0.723321 0.747092 0.524601 F\n0.266830 0.265802 0.492157 F\n0.263057 0.348157 0.871336 F\n",
"nsites": 28,
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"volume": 286.20753756418156,
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"formula_full": "Li8 V4 O12 F4",
"formula_reduced": "Li2VO3F",
"formula_anonymous": "ABC2D3",
"energy": -190.09895223,
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"spacegroup": 1
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{
"id": "mp-1096347",
"created_at": "2022-09-04T14:40:59.172940Z",
"structure_string": "Ta2 Mn1 Re1\n1.0\n-4.741737 5.503187 7.799629\n4.741737 -5.503187 7.799629\n4.741737 5.503187 -7.799629\nTa Mn Re\n2 1 1\ndirect\n0.000000 0.254335 0.254335 Ta\n0.000000 0.745665 0.745665 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Re\n",
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"volume": 814.1148364900756,
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"formula_full": "Ta2 Mn1 Re1",
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"spacegroup": 71
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{
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"created_at": "2022-09-04T14:40:59.176833Z",
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