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{
"id": "mp-867916",
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{
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{
"id": "mp-1205978",
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},
{
"id": "mp-23536",
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"structure_string": "Sb1 I3 Cl8\n1.0\n7.577203 0.000000 0.000000\n-1.508949 7.687966 0.000000\n-0.510724 -0.750938 8.074302\nSb I Cl\n1 3 8\ndirect\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 I\n0.678538 0.762203 0.836696 I\n0.321462 0.237797 0.163304 I\n0.730854 0.307002 0.559171 Cl\n0.269146 0.692998 0.440829 Cl\n0.509629 0.763743 0.074831 Cl\n0.490371 0.236257 0.925169 Cl\n0.849956 0.757072 0.538827 Cl\n0.150044 0.242928 0.461173 Cl\n0.896184 0.467505 0.214453 Cl\n0.103816 0.532495 0.785547 Cl\n",
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"formula_full": "Sb1 I3 Cl8",
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{
"id": "mp-1147581",
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"structure_string": "Ba2 Cu1 S2 Cl2\n1.0\n-2.331468 2.331468 8.590620\n2.331468 -2.331468 8.590620\n2.331468 2.331468 -8.590620\nBa Cu S Cl\n2 1 2 2\ndirect\n0.626896 0.626896 0.000000 Ba\n0.373104 0.373104 0.000000 Ba\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.185061 0.185061 0.000000 Cl\n0.814939 0.814939 0.000000 Cl\n",
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"formula_full": "Ba2 Cu1 S2 Cl2",
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{
"id": "mp-30765",
"created_at": "2022-09-04T14:48:20.880564Z",
"structure_string": "Li1 Pt7\n1.0\n0.000000 3.934341 3.934341\n3.934341 0.000000 3.934341\n3.934341 3.934341 0.000000\nLi Pt\n1 7\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
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"elements": [
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"spacegroup": 225
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{
"id": "mp-16505",
"created_at": "2022-09-04T14:48:20.804272Z",
"structure_string": "La3 Al11\n1.0\n-2.223108 5.061211 6.576952\n2.223108 -5.061211 6.576952\n2.223108 5.061211 -6.576952\nLa Al\n3 11\ndirect\n0.000000 0.000000 0.000000 La\n0.683775 0.683775 0.000000 La\n0.316225 0.316225 0.000000 La\n0.500000 0.000000 0.500000 Al\n0.714487 0.500000 0.214487 Al\n0.285513 0.500000 0.785513 Al\n0.033042 0.665076 0.367966 Al\n0.966958 0.334924 0.632034 Al\n0.702890 0.334924 0.367966 Al\n0.297110 0.665076 0.632034 Al\n0.135799 0.862011 0.273788 Al\n0.864201 0.137989 0.726212 Al\n0.411777 0.137989 0.273788 Al\n0.588223 0.862011 0.726212 Al\n",
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"elements": [
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{
"id": "mp-554986",
"created_at": "2022-09-04T14:48:20.836312Z",
"structure_string": "Zn34 S34\n1.0\n1.926602 -3.336973 0.000000\n1.926602 3.336973 0.000000\n0.000000 0.000000 107.072302\nZn S\n34 34\ndirect\n0.000000 0.000000 0.382347 Zn\n0.333333 0.666667 0.323546 Zn\n0.000000 0.000000 0.941604 Zn\n0.666667 0.333333 0.470592 Zn\n0.666667 0.333333 0.205915 Zn\n0.666667 0.333333 0.294116 Zn\n0.666667 0.333333 0.352975 Zn\n0.666667 0.333333 0.647048 Zn\n0.666667 0.333333 0.970943 Zn\n0.666667 0.333333 0.764722 Zn\n0.333333 0.666667 0.411771 Zn\n0.000000 0.000000 0.088221 Zn\n0.000000 0.000000 0.882507 Zn\n0.000000 0.000000 0.735324 Zn\n0.000000 0.000000 0.264713 Zn\n0.000000 0.000000 0.441197 Zn\n0.666667 0.333333 0.058828 Zn\n0.333333 0.666667 0.705886 Zn\n0.333333 0.666667 0.029472 Zn\n0.000000 0.000000 0.529383 Zn\n0.000000 0.000000 0.000201 Zn\n0.000000 0.000000 0.176474 Zn\n0.333333 0.666667 0.617644 Zn\n0.666667 0.333333 0.852997 Zn\n0.000000 0.000000 0.823533 Zn\n0.000000 0.000000 0.676451 Zn\n0.333333 0.666667 0.912075 Zn\n0.333333 0.666667 0.794131 Zn\n0.666667 0.333333 0.147031 Zn\n0.333333 0.666667 0.117630 Zn\n0.000000 0.000000 0.588247 Zn\n0.666667 0.333333 0.558813 Zn\n0.333333 0.666667 0.235308 Zn\n0.333333 0.666667 0.499991 Zn\n0.000000 0.000000 0.286763 S\n0.666667 0.333333 0.316161 S\n0.000000 0.000000 0.022185 S\n0.333333 0.666667 0.051493 S\n0.666667 0.333333 0.080872 S\n0.000000 0.000000 0.610290 S\n0.333333 0.666667 0.522036 S\n0.000000 0.000000 0.845586 S\n0.000000 0.000000 0.198560 S\n0.000000 0.000000 0.963622 S\n0.333333 0.666667 0.139684 S\n0.333333 0.666667 0.727969 S\n0.333333 0.666667 0.639697 S\n0.333333 0.666667 0.816181 S\n0.333333 0.666667 0.934210 S\n0.666667 0.333333 0.786774 S\n0.333333 0.666667 0.257357 S\n0.333333 0.666667 0.433843 S\n0.000000 0.000000 0.110273 S\n0.000000 0.000000 0.757365 S\n0.000000 0.000000 0.404384 S\n0.000000 0.000000 0.551424 S\n0.666667 0.333333 0.492638 S\n0.666667 0.333333 0.992953 S\n0.666667 0.333333 0.875100 S\n0.666667 0.333333 0.580895 S\n0.666667 0.333333 0.169078 S\n0.666667 0.333333 0.669099 S\n0.000000 0.000000 0.698496 S\n0.000000 0.000000 0.463234 S\n0.333333 0.666667 0.345623 S\n0.666667 0.333333 0.375005 S\n0.000000 0.000000 0.904600 S\n0.666667 0.333333 0.227956 S\n",
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{
"id": "mp-559984",
"created_at": "2022-09-04T14:48:20.837800Z",
"structure_string": "Rb32 Al4 Au12 O16\n1.0\n10.611770 0.000000 0.000000\n0.000000 13.155257 0.000000\n0.000000 0.000000 13.490246\nRb Al Au O\n32 4 12 16\ndirect\n0.902501 0.953903 0.490132 Rb\n0.847170 0.307744 0.938814 Rb\n0.523459 0.451929 0.014876 Rb\n0.097499 0.453903 0.009868 Rb\n0.347170 0.192256 0.061186 Rb\n0.658393 0.471809 0.737102 Rb\n0.384596 0.235834 0.347627 Rb\n0.731649 0.252051 0.181273 Rb\n0.231649 0.247949 0.818727 Rb\n0.884596 0.264166 0.652373 Rb\n0.841607 0.528191 0.237102 Rb\n0.986421 0.247953 0.361637 Rb\n0.768351 0.747949 0.681273 Rb\n0.821572 0.960270 0.233042 Rb\n0.268351 0.752051 0.318727 Rb\n0.013579 0.747953 0.138363 Rb\n0.152830 0.807744 0.561186 Rb\n0.976541 0.548071 0.514876 Rb\n0.486421 0.252047 0.638363 Rb\n0.023459 0.048071 0.985124 Rb\n0.341607 0.971809 0.762898 Rb\n0.321572 0.539730 0.766958 Rb\n0.678428 0.039730 0.733042 Rb\n0.402501 0.546097 0.509868 Rb\n0.513579 0.752047 0.861637 Rb\n0.178428 0.460270 0.266958 Rb\n0.615404 0.735834 0.152373 Rb\n0.597499 0.046097 0.990132 Rb\n0.158393 0.028191 0.262898 Rb\n0.652830 0.692256 0.438814 Rb\n0.115404 0.764166 0.847627 Rb\n0.476541 0.951929 0.485124 Rb\n0.054642 0.245468 0.137990 Al\n0.445358 0.754532 0.637990 Al\n0.945358 0.745468 0.362010 Al\n0.554642 0.254532 0.862010 Al\n0.689317 0.387459 0.446278 Au\n0.305347 0.661446 0.047733 Au\n0.694653 0.161446 0.452267 Au\n0.024839 0.024784 0.715318 Au\n0.310683 0.887459 0.053722 Au\n0.975161 0.524784 0.784682 Au\n0.524839 0.475216 0.284682 Au\n0.189317 0.112541 0.553722 Au\n0.810683 0.612541 0.946278 Au\n0.805347 0.838554 0.952267 Au\n0.194653 0.338554 0.547733 Au\n0.475161 0.975216 0.215318 Au\n0.810344 0.743723 0.278966 O\n0.896449 0.744845 0.491273 O\n0.466871 0.139469 0.835381 O\n0.189656 0.243723 0.221034 O\n0.033129 0.860531 0.335381 O\n0.310344 0.756277 0.721034 O\n0.043757 0.635585 0.333751 O\n0.103551 0.244845 0.008727 O\n0.533129 0.639469 0.664619 O\n0.956243 0.135585 0.166249 O\n0.396449 0.755155 0.508727 O\n0.603551 0.255155 0.991273 O\n0.689656 0.256277 0.778966 O\n0.543757 0.864415 0.666249 O\n0.456243 0.364415 0.833751 O\n0.966871 0.360531 0.164619 O\n",
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{
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"structure_string": "Mg14 Cd1 B1\n1.0\n6.216059 -0.045912 0.000000\n-3.147791 5.452133 0.000000\n0.000000 0.000000 10.174662\nMg Cd B\n14 1 1\ndirect\n0.172419 0.336209 0.625000 Mg\n0.170170 0.835084 0.625000 Mg\n0.705242 0.357637 0.125000 Mg\n0.662995 0.333558 0.625000 Mg\n0.705242 0.847605 0.125000 Mg\n0.662995 0.829436 0.625000 Mg\n0.324124 0.153096 0.354444 Mg\n0.324124 0.153096 0.895556 Mg\n0.324124 0.671029 0.354444 Mg\n0.324124 0.671029 0.895556 Mg\n0.831659 0.165830 0.379244 Mg\n0.831659 0.165830 0.870756 Mg\n0.836587 0.668294 0.369942 Mg\n0.836587 0.668294 0.880058 Mg\n0.175649 0.337824 0.125000 Cd\n0.112298 0.806148 0.125000 B\n",
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{
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"structure_string": "Rb16 Cr24 O80\n1.0\n9.484817 0.000000 0.000000\n0.000000 11.671838 0.000000\n0.000000 0.000000 19.258219\nRb Cr O\n16 24 80\ndirect\n0.781337 0.224530 0.682383 Rb\n0.718663 0.724530 0.317617 Rb\n0.218663 0.775470 0.317617 Rb\n0.847709 0.047816 0.416105 Rb\n0.281337 0.275470 0.682383 Rb\n0.152291 0.952184 0.583895 Rb\n0.718663 0.224530 0.182383 Rb\n0.347709 0.952184 0.083895 Rb\n0.781337 0.724530 0.817617 Rb\n0.152291 0.452184 0.916105 Rb\n0.652291 0.047816 0.916105 Rb\n0.652291 0.547816 0.583895 Rb\n0.347709 0.452184 0.416105 Rb\n0.847709 0.547816 0.083895 Rb\n0.281337 0.775470 0.817617 Rb\n0.218663 0.275470 0.182383 Rb\n0.291882 0.128159 0.387802 Cr\n0.511582 0.496014 0.767106 Cr\n0.208118 0.628159 0.612198 Cr\n0.988418 0.996014 0.232894 Cr\n0.208118 0.128159 0.887802 Cr\n0.488418 0.003986 0.267106 Cr\n0.708118 0.371841 0.887802 Cr\n0.291882 0.628159 0.112198 Cr\n0.488418 0.503986 0.232894 Cr\n0.708118 0.871841 0.612198 Cr\n0.511582 0.996014 0.732894 Cr\n0.009860 0.693980 0.473856 Cr\n0.988418 0.496014 0.267106 Cr\n0.509860 0.306020 0.026144 Cr\n0.791882 0.871841 0.112198 Cr\n0.490140 0.193980 0.526144 Cr\n0.011582 0.003986 0.767106 Cr\n0.509860 0.806020 0.473856 Cr\n0.791882 0.371841 0.387802 Cr\n0.009860 0.193980 0.026144 Cr\n0.490140 0.693980 0.973856 Cr\n0.990140 0.806020 0.973856 Cr\n0.990140 0.306020 0.526144 Cr\n0.011582 0.503986 0.732894 Cr\n0.349695 0.355657 0.023748 O\n0.508803 0.676000 0.442976 O\n0.491197 0.824000 0.942976 O\n0.728913 0.276028 0.336526 O\n0.667634 0.423890 0.435263 O\n0.667634 0.923890 0.064737 O\n0.445742 0.593469 0.294623 O\n0.332366 0.576110 0.564737 O\n0.419255 0.196711 0.437742 O\n0.919255 0.803289 0.062258 O\n0.554258 0.406531 0.705377 O\n0.975502 0.127966 0.259660 O\n0.349695 0.855657 0.476252 O\n0.080745 0.196711 0.937742 O\n0.109949 0.113014 0.074172 O\n0.648956 0.530042 0.207948 O\n0.054258 0.093469 0.705377 O\n0.054258 0.593469 0.794623 O\n0.135721 0.516839 0.660671 O\n0.635721 0.483161 0.839329 O\n0.167634 0.076110 0.435263 O\n0.580745 0.303289 0.937742 O\n0.851044 0.030042 0.792052 O\n0.609949 0.386986 0.074172 O\n0.991197 0.176000 0.557024 O\n0.390051 0.613014 0.925828 O\n0.135721 0.016839 0.839329 O\n0.419255 0.696711 0.062258 O\n0.364279 0.016839 0.339329 O\n0.228913 0.723972 0.163474 O\n0.771087 0.276028 0.836526 O\n0.650305 0.644343 0.976252 O\n0.150305 0.855657 0.976252 O\n0.864279 0.983161 0.160671 O\n0.524498 0.627966 0.740340 O\n0.945742 0.406531 0.205377 O\n0.008803 0.324000 0.057024 O\n0.851044 0.530042 0.707948 O\n0.635721 0.983161 0.660671 O\n0.148956 0.469958 0.292052 O\n0.975502 0.627966 0.240340 O\n0.945742 0.906531 0.294623 O\n0.024498 0.372034 0.759660 O\n0.890051 0.386986 0.574172 O\n0.008803 0.824000 0.442976 O\n0.650305 0.144343 0.523748 O\n0.271087 0.223972 0.836526 O\n0.991197 0.676000 0.942976 O\n0.332366 0.076110 0.935263 O\n0.919255 0.303289 0.437742 O\n0.771087 0.776028 0.663474 O\n0.109949 0.613014 0.425828 O\n0.351044 0.969958 0.707948 O\n0.475502 0.372034 0.259660 O\n0.648956 0.030042 0.292052 O\n0.167634 0.576110 0.064737 O\n0.228913 0.223972 0.336526 O\n0.728913 0.776028 0.163474 O\n0.024498 0.872034 0.740340 O\n0.508803 0.176000 0.057024 O\n0.832366 0.923890 0.564737 O\n0.364279 0.516839 0.160671 O\n0.080745 0.696711 0.562258 O\n0.524498 0.127966 0.759660 O\n0.390051 0.113014 0.574172 O\n0.271087 0.723972 0.663474 O\n0.849695 0.644343 0.476252 O\n0.150305 0.355657 0.523748 O\n0.148956 0.969958 0.207948 O\n0.864279 0.483161 0.339329 O\n0.351044 0.469958 0.792052 O\n0.832366 0.423890 0.935263 O\n0.554258 0.906531 0.794623 O\n0.580745 0.803289 0.562258 O\n0.445742 0.093469 0.205377 O\n0.849695 0.144343 0.023748 O\n0.491197 0.324000 0.557024 O\n0.609949 0.886986 0.425828 O\n0.475502 0.872034 0.240340 O\n0.890051 0.886986 0.925828 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Rb",
"density": 3.033964511646292,
"density_atomic": 0.05628555046844452,
"volume": 2131.9859004892533,
"volume_molar": 10.699265992568028,
"formula_full": "Rb16 Cr24 O80",
"formula_reduced": "Rb2Cr3O10",
"formula_anonymous": "A2B3C10",
"energy": -861.7592919800001,
"energy_per_atom": -7.181327433166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.82329198,
"band_gap": 2.4043,
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"is_magnetic": false,
"total_magnetization": 0.0252601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:36.231000Z",
"spacegroup": 61
},
{
"id": "mp-23261",
"created_at": "2022-09-04T14:48:20.815970Z",
"structure_string": "I8 O20\n1.0\n5.221328 0.000000 0.000000\n0.000000 8.463080 0.000000\n0.000000 3.305006 10.636379\nI O\n8 20\ndirect\n0.176907 0.335619 0.373307 I\n0.676907 0.164381 0.626693 I\n0.823093 0.664381 0.626693 I\n0.323093 0.835619 0.373307 I\n0.612095 0.279799 0.126662 I\n0.112095 0.220201 0.873338 I\n0.387905 0.720201 0.873338 I\n0.887905 0.779799 0.126662 I\n0.462138 0.378296 0.248232 O\n0.962138 0.121704 0.751768 O\n0.537862 0.621704 0.751768 O\n0.037862 0.878296 0.248232 O\n0.993289 0.201670 0.308332 O\n0.493289 0.298330 0.691668 O\n0.006711 0.798330 0.691668 O\n0.506711 0.701670 0.308332 O\n0.149021 0.841394 0.011120 O\n0.649021 0.658606 0.988880 O\n0.850979 0.158606 0.988880 O\n0.350979 0.341394 0.011120 O\n0.964266 0.564767 0.197349 O\n0.464266 0.935233 0.802651 O\n0.035734 0.435233 0.802651 O\n0.535734 0.064767 0.197349 O\n0.143354 0.666607 0.488942 O\n0.643354 0.833393 0.511058 O\n0.856646 0.333393 0.511058 O\n0.356646 0.166607 0.488942 O\n",
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"elements": [
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],
"chemical_system": "I-O",
"density": 4.717369807833522,
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"volume": 470.0058096888527,
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"formula_full": "I8 O20",
"formula_reduced": "I2O5",
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"energy": -132.33225885,
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"updated_at": "2021-11-28T01:38:50.320000Z",
"spacegroup": 14
}
]
}