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{
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"results": [
{
"id": "mp-31176",
"created_at": "2022-09-04T14:40:59.131351Z",
"structure_string": "Ho4 Ni4 Sn4\n1.0\n4.506035 0.000000 0.000000\n0.000000 7.026665 0.000000\n0.000000 0.000000 7.583556\nHo Ni Sn\n4 4 4\ndirect\n0.250000 0.491285 0.205037 Ho\n0.250000 0.991285 0.294963 Ho\n0.750000 0.508715 0.794963 Ho\n0.750000 0.008715 0.705037 Ho\n0.750000 0.294738 0.422653 Ni\n0.250000 0.705262 0.577347 Ni\n0.250000 0.205262 0.922653 Ni\n0.750000 0.794738 0.077347 Ni\n0.250000 0.307308 0.590166 Sn\n0.250000 0.807308 0.909834 Sn\n0.750000 0.192692 0.090166 Sn\n0.750000 0.692692 0.409834 Sn\n",
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"formula_full": "Ho4 Ni4 Sn4",
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{
"id": "mp-1202774",
"created_at": "2022-09-04T14:40:59.132240Z",
"structure_string": "U4 Si4 H8 Pb4 O28\n1.0\n6.945129 0.000000 0.000000\n0.000000 6.869960 0.000000\n0.000000 3.063704 13.036156\nU Si H Pb O\n4 4 8 4 28\ndirect\n0.728428 0.968818 0.326322 U\n0.228428 0.031182 0.173678 U\n0.271572 0.031182 0.673678 U\n0.771572 0.968818 0.826322 U\n0.788929 0.096175 0.574064 Si\n0.288929 0.903825 0.925936 Si\n0.211071 0.903825 0.425936 Si\n0.711071 0.096175 0.074064 Si\n0.530054 0.354883 0.379405 H\n0.030054 0.645117 0.120595 H\n0.469946 0.645117 0.620595 H\n0.969946 0.354883 0.879405 H\n0.489815 0.553975 0.414851 H\n0.989815 0.446025 0.085149 H\n0.510185 0.446025 0.585149 H\n0.010185 0.553975 0.914851 H\n0.070384 0.427395 0.379864 Pb\n0.570384 0.572605 0.120136 Pb\n0.929616 0.572605 0.620136 Pb\n0.429616 0.427395 0.879864 Pb\n0.585779 0.090858 0.638752 O\n0.085779 0.909142 0.861248 O\n0.414221 0.909142 0.361248 O\n0.914221 0.090858 0.138752 O\n0.693173 0.244370 0.307330 O\n0.193173 0.755630 0.192670 O\n0.306827 0.755630 0.692670 O\n0.806827 0.244370 0.807330 O\n0.934538 0.982751 0.669389 O\n0.434538 0.017249 0.830611 O\n0.065462 0.017249 0.330611 O\n0.565462 0.982751 0.169389 O\n0.866935 0.322786 0.525680 O\n0.366935 0.677214 0.974320 O\n0.133065 0.677214 0.474320 O\n0.633065 0.322786 0.025680 O\n0.777276 0.954502 0.490727 O\n0.277276 0.045498 0.009273 O\n0.222724 0.045498 0.509273 O\n0.722724 0.954502 0.990727 O\n0.776323 0.699437 0.334732 O\n0.276323 0.300563 0.165268 O\n0.223677 0.300563 0.665268 O\n0.723677 0.699437 0.834732 O\n0.433227 0.423916 0.413274 O\n0.933227 0.576084 0.086726 O\n0.566773 0.576084 0.586726 O\n0.066773 0.423916 0.913274 O\n",
"nsites": 48,
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"chemical_system": "H-O-Pb-Si-U",
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"volume": 621.9909620165284,
"volume_molar": 7.803577343148642,
"formula_full": "U4 Si4 H8 Pb4 O28",
"formula_reduced": "USiH2PbO7",
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"spacegroup": 14
},
{
"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",
"nsites": 20,
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"elements": [
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"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -75.26010357,
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},
{
"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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"volume": 296.0824104572523,
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"formula_full": "Ba4 Li1 Rh4 O12",
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"energy": -139.86204125,
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},
{
"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",
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"elements": [
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"O"
],
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"density": 4.344791816478003,
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"volume": 149.48053406538978,
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"formula_full": "Mg1 Al1 Cr3 Fe1 O8",
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"energy": -117.48705435,
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{
"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",
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"formula_full": "Ba2 Sr8 Fe10 O30",
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"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",
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"volume": 88.77939953314413,
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"formula_full": "Fe4 Sn2",
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"energy": -40.70797593,
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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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"density": 2.9612047279610696,
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"volume": 472.15034611540887,
"volume_molar": 8.885487013092849,
"formula_full": "Al2 Cu4 As2 O24",
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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",
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"elements": [
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"volume": 244.77432974156883,
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"formula_full": "Sr2 La2 Mn4 O11",
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{
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"O",
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],
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"density": 3.059212667699325,
"density_atomic": 0.0978311061906294,
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"formula_full": "Li8 V4 O12 F4",
"formula_reduced": "Li2VO3F",
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"updated_at": "2021-11-28T01:35:10.586000Z",
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},
{
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"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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],
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"volume": 814.1148364900756,
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"formula_full": "Ta2 Mn1 Re1",
"formula_reduced": "Ta2MnRe",
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"updated_at": "2021-11-28T01:35:13.528000Z",
"spacegroup": 71
},
{
"id": "mp-1212889",
"created_at": "2022-09-04T14:40:59.176833Z",
"structure_string": "Dy6 F18\n1.0\n3.418598 -5.921186 0.000000\n3.418598 5.921186 0.000000\n0.000000 0.000000 7.022504\nDy F\n6 18\ndirect\n0.345369 0.000000 0.750000 Dy\n0.654631 0.000000 0.250000 Dy\n0.000000 0.345369 0.750000 Dy\n0.000000 0.654631 0.250000 Dy\n0.654631 0.654631 0.750000 Dy\n0.345369 0.345369 0.250000 Dy\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n0.333333 0.666667 0.684458 F\n0.666667 0.333333 0.315542 F\n0.666667 0.333333 0.815542 F\n0.333333 0.666667 0.184458 F\n0.373810 0.307114 0.578583 F\n0.626190 0.692886 0.421417 F\n0.692886 0.066696 0.578583 F\n0.307114 0.373810 0.921417 F\n0.307114 0.933304 0.421417 F\n0.692886 0.626190 0.078583 F\n0.933304 0.626190 0.578583 F\n0.066696 0.692886 0.921417 F\n0.066696 0.373810 0.421417 F\n0.933304 0.307114 0.078583 F\n0.626190 0.933304 0.921417 F\n0.373810 0.066696 0.078583 F\n",
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"density": 7.6921308872089496,
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]
}