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{
"id": "mp-1516788",
"created_at": "2022-09-04T14:40:24.649447Z",
"structure_string": "Ba2 Ca2 Sm2 Bi2 O12\n1.0\n6.039212 -0.007833 0.017043\n-0.003731 6.135581 -0.008887\n0.029777 -0.007426 8.639594\nBa Ca Sm Bi O\n2 2 2 2 12\ndirect\n0.993767 0.037131 0.250484 Ba\n0.006233 0.962869 0.749516 Ba\n0.510367 0.540630 0.252737 Ca\n0.489633 0.459370 0.747263 Ca\n0.500000 -0.000000 -0.000000 Sm\n-0.000000 0.500000 0.500000 Sm\n-0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.198014 0.218610 0.958469 O\n0.315032 0.707408 0.561175 O\n0.801986 0.781390 0.041531 O\n0.684968 0.292592 0.438825 O\n0.287472 0.691150 0.934171 O\n0.215644 0.199763 0.533423 O\n0.712528 0.308850 0.065829 O\n0.784356 0.800237 0.466577 O\n0.428980 0.932222 0.260549 O\n0.117101 0.492089 0.238504 O\n0.571020 0.067778 0.739451 O\n0.882899 0.507911 0.761496 O\n",
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{
"id": "mp-726066",
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"structure_string": "Be4 N8 F16\n1.0\n6.787578 0.000000 0.000000\n0.000000 7.662080 0.000000\n0.000000 0.000000 11.725349\nBe N F\n4 8 16\ndirect\n0.750000 0.192575 0.097665 Be\n0.750000 0.692575 0.402335 Be\n0.250000 0.807425 0.902335 Be\n0.250000 0.307425 0.597665 Be\n0.750000 0.773912 0.127576 N\n0.750000 0.273912 0.372424 N\n0.250000 0.226088 0.872424 N\n0.250000 0.726088 0.627576 N\n0.750000 0.480054 0.859361 N\n0.750000 0.980054 0.640639 N\n0.250000 0.519946 0.140639 N\n0.250000 0.019946 0.359361 N\n0.750000 0.599152 0.124408 F\n0.750000 0.099152 0.375592 F\n0.250000 0.400848 0.875592 F\n0.250000 0.900848 0.624408 F\n0.750000 0.315383 0.901831 F\n0.750000 0.815383 0.598169 F\n0.250000 0.684617 0.098169 F\n0.250000 0.184617 0.401831 F\n0.953994 0.190595 0.107369 F\n0.546006 0.690595 0.392631 F\n0.453994 0.809405 0.892631 F\n0.046006 0.309405 0.607369 F\n0.046006 0.809405 0.892631 F\n0.453994 0.309405 0.607369 F\n0.546006 0.190595 0.107369 F\n0.953994 0.690595 0.392631 F\n",
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},
{
"id": "mp-28858",
"created_at": "2022-09-04T14:40:22.918546Z",
"structure_string": "Na16 Hg8 S16\n1.0\n7.486832 0.000000 0.000000\n0.000000 7.543367 0.000000\n0.000000 0.000000 18.352759\nNa Hg S\n16 8 16\ndirect\n0.503323 0.728768 0.554652 Na\n0.003323 0.271232 0.945348 Na\n0.996677 0.228768 0.445348 Na\n0.496677 0.771232 0.054652 Na\n0.496677 0.271232 0.445348 Na\n0.996677 0.728768 0.054652 Na\n0.003323 0.771232 0.554652 Na\n0.503323 0.228768 0.945348 Na\n0.831907 0.545526 0.696233 Na\n0.331907 0.454474 0.803767 Na\n0.668093 0.045526 0.303767 Na\n0.168093 0.954474 0.196233 Na\n0.168093 0.454474 0.303767 Na\n0.668093 0.545526 0.196233 Na\n0.331907 0.954474 0.696233 Na\n0.831907 0.045526 0.803767 Na\n0.272969 0.349028 0.110863 Hg\n0.772969 0.650972 0.389137 Hg\n0.227031 0.849028 0.889137 Hg\n0.727031 0.650972 0.889137 Hg\n0.227031 0.349028 0.610863 Hg\n0.772969 0.150972 0.110863 Hg\n0.272969 0.849028 0.389137 Hg\n0.727031 0.150972 0.610863 Hg\n0.697418 0.888045 0.678775 S\n0.302582 0.611955 0.178775 S\n0.802582 0.388045 0.321225 S\n0.802582 0.888045 0.178775 S\n0.197418 0.111955 0.821225 S\n0.302582 0.111955 0.321225 S\n0.697418 0.388045 0.821225 S\n0.197418 0.611955 0.678775 S\n0.255596 0.076830 0.549093 S\n0.755596 0.923170 0.950907 S\n0.244404 0.576830 0.450907 S\n0.744404 0.423170 0.049093 S\n0.744404 0.923170 0.450907 S\n0.244404 0.076830 0.049093 S\n0.755596 0.423170 0.549093 S\n0.255596 0.576830 0.950907 S\n",
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"volume": 1036.4889755526244,
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"formula_full": "Na16 Hg8 S16",
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"formula_anonymous": "AB2C2",
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"spacegroup": 61
},
{
"id": "mp-1035292",
"created_at": "2022-09-04T14:40:24.624250Z",
"structure_string": "Mg14 Cu1 Bi1 O16\n1.0\n8.724837 0.000000 0.000000\n0.000000 8.724837 -0.000000\n0.000000 0.000000 4.365377\nMg Cu Bi O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.243302 0.500000 Mg\n-0.000000 0.756698 0.500000 Mg\n0.500000 0.232578 0.500000 Mg\n0.500000 0.767422 0.500000 Mg\n0.243302 0.000000 0.500000 Mg\n0.232578 0.500000 0.500000 Mg\n0.756698 0.000000 0.500000 Mg\n0.767422 0.500000 0.500000 Mg\n0.236844 0.236844 0.000000 Mg\n0.236844 0.763156 -0.000000 Mg\n0.763156 0.236844 0.000000 Mg\n0.763156 0.763156 -0.000000 Mg\n-0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Bi\n0.264582 0.000000 0.000000 O\n0.234840 0.500000 0.000000 O\n0.735418 0.000000 0.000000 O\n0.765160 0.500000 -0.000000 O\n0.251341 0.251341 0.500000 O\n0.251341 0.748659 0.500000 O\n0.748659 0.251341 0.500000 O\n0.748659 0.748659 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.264582 -0.000000 O\n-0.000000 0.735418 0.000000 O\n0.500000 0.234840 -0.000000 O\n0.500000 0.765160 0.000000 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.341361106380117,
"density_atomic": 0.09629718197981942,
"volume": 332.3046359415388,
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"formula_full": "Mg14 Cu1 Bi1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -196.12853741,
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"updated_at": "2021-11-28T01:34:56.202000Z",
"spacegroup": 123
},
{
"id": "mp-23995",
"created_at": "2022-09-04T14:40:17.609108Z",
"structure_string": "Al4 P6 H6 O18\n1.0\n3.991350 -6.913222 0.000000\n3.991350 6.913222 0.000000\n0.000000 0.000000 7.181660\nAl P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.945378 Al\n0.666667 0.333333 0.445378 Al\n0.666667 0.333333 0.054622 Al\n0.333333 0.666667 0.554622 Al\n0.362793 0.049367 0.750000 P\n0.049367 0.686574 0.250000 P\n0.686574 0.637207 0.750000 P\n0.313426 0.362793 0.250000 P\n0.637207 0.950633 0.250000 P\n0.950633 0.313426 0.750000 P\n0.823123 0.835431 0.750000 H\n0.987692 0.823123 0.250000 H\n0.835431 0.012308 0.250000 H\n0.164569 0.987692 0.750000 H\n0.012308 0.176877 0.750000 H\n0.176877 0.164569 0.250000 H\n0.138239 0.516743 0.750000 O\n0.621495 0.138239 0.250000 O\n0.516743 0.378505 0.250000 O\n0.483257 0.621495 0.750000 O\n0.163922 0.718634 0.071291 O\n0.445288 0.163922 0.571291 O\n0.718634 0.554712 0.571291 O\n0.281366 0.445288 0.071291 O\n0.554712 0.836078 0.071291 O\n0.836078 0.281366 0.571291 O\n0.836078 0.281366 0.928709 O\n0.554712 0.836078 0.428709 O\n0.281366 0.445288 0.428709 O\n0.718634 0.554712 0.928709 O\n0.445288 0.163922 0.928709 O\n0.163922 0.718634 0.428709 O\n0.861761 0.483257 0.250000 O\n0.378505 0.861761 0.750000 O\n",
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],
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"density": 2.4627914646239137,
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"formula_full": "Al4 P6 H6 O18",
"formula_reduced": "Al2P3(HO3)3",
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"spacegroup": 176
},
{
"id": "mp-1181784",
"created_at": "2022-09-04T14:40:20.671676Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n5.967655 -0.019580 -0.703091\n-2.423628 5.577961 -2.432777\n-0.007039 0.058953 7.956172\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.330663 0.702853 0.246308 K\n0.669337 0.297147 0.753692 K\n-0.000000 -0.000000 -0.000000 Mg\n0.332749 0.665350 0.760776 Mo\n0.667251 0.334650 0.239224 Mo\n0.922029 0.866548 0.284391 H\n0.077971 0.133452 0.715609 H\n0.124657 0.127560 0.376266 H\n0.875343 0.872440 0.623734 H\n0.360666 0.823122 0.620550 O\n0.639334 0.176878 0.379450 O\n0.236669 0.349891 0.616489 O\n0.763331 0.650109 0.383511 O\n0.626935 0.762488 0.921365 O\n0.373065 0.237512 0.078635 O\n0.109293 0.708886 0.890094 O\n0.890707 0.291114 0.109906 O\n0.053375 0.978513 0.257678 O\n0.946625 0.021487 0.742322 O\n",
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"formula_full": "K2 Mg1 Mo2 H4 O10",
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{
"id": "mp-772673",
"created_at": "2022-09-04T14:40:15.314919Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n0.000100 0.000231 4.909774\n7.945249 0.000000 0.000161\n0.000000 8.939157 0.000430\nLi Ni P O\n4 4 4 16\ndirect\n0.933058 0.051213 0.613943 Li\n0.433044 0.448775 0.113957 Li\n0.933064 0.551330 0.886081 Li\n0.433067 0.948653 0.386068 Li\n0.998025 0.666573 0.474254 Ni\n0.497851 0.833533 0.974223 Ni\n0.998017 0.166664 0.025726 Ni\n0.498065 0.333328 0.525727 Ni\n0.562400 0.222834 0.857273 P\n0.062430 0.277161 0.357286 P\n0.562337 0.722749 0.642730 P\n0.062284 0.777237 0.142719 P\n0.669951 0.056139 0.931375 O\n0.169983 0.443850 0.431388 O\n0.669986 0.556050 0.568683 O\n0.169918 0.943950 0.068681 O\n0.204043 0.138724 0.456569 O\n0.704006 0.361252 0.956570 O\n0.204040 0.638864 0.043403 O\n0.704038 0.861143 0.543412 O\n0.251191 0.240782 0.859629 O\n0.751221 0.259208 0.359643 O\n0.251103 0.740692 0.640358 O\n0.751072 0.759312 0.140317 O\n0.673512 0.220441 0.695280 O\n0.173506 0.279546 0.195281 O\n0.673393 0.720460 0.804722 O\n0.173394 0.779536 0.304703 O\n",
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{
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"structure_string": "Si4 O8\n1.0\n-4.395674 4.395674 2.510795\n4.395674 -4.395674 2.510795\n4.395674 4.395674 -2.510795\nSi O\n4 8\ndirect\n0.591752 0.093867 0.147967 Si\n0.906133 0.054100 0.497885 Si\n0.556216 0.408248 0.502115 Si\n0.945900 0.443784 0.852033 Si\n0.242497 0.811695 0.977196 O\n0.734698 0.757503 0.569198 O\n0.188305 0.165501 0.430802 O\n0.666519 0.365589 0.707606 O\n0.657983 0.958913 0.292394 O\n0.634411 0.342017 0.300930 O\n0.834499 0.265302 0.022804 O\n0.041087 0.333481 0.699070 O\n",
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{
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{
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"structure_string": "Li12 Sc8 P12 O48\n1.0\n8.919336 0.000000 0.000000\n0.000000 8.937300 0.000000\n0.000000 8.824591 12.445331\nLi Sc P O\n12 8 12 48\ndirect\n0.768988 0.012863 0.178767 Li\n0.273744 0.603526 0.177401 Li\n0.910570 0.238978 0.211659 Li\n0.410570 0.761022 0.288341 Li\n0.773744 0.396474 0.322599 Li\n0.268988 0.987137 0.321233 Li\n0.226256 0.603526 0.677401 Li\n0.731012 0.012863 0.678767 Li\n0.589430 0.238978 0.711659 Li\n0.089430 0.761022 0.788341 Li\n0.726256 0.396474 0.822599 Li\n0.231012 0.987137 0.821233 Li\n0.456331 0.154685 0.106303 Sc\n0.954616 0.646367 0.110718 Sc\n0.454616 0.353633 0.389282 Sc\n0.956331 0.845315 0.393697 Sc\n0.545384 0.646367 0.610718 Sc\n0.043669 0.154685 0.606303 Sc\n0.045384 0.353633 0.889282 Sc\n0.543669 0.845315 0.893697 Sc\n0.245687 0.551943 0.997865 P\n0.754313 0.448057 0.002135 P\n0.106261 0.954200 0.151083 P\n0.600478 0.745831 0.150831 P\n0.606261 0.045800 0.348917 P\n0.100478 0.254169 0.349169 P\n0.745687 0.448057 0.502135 P\n0.254313 0.551943 0.497865 P\n0.899522 0.745831 0.650831 P\n0.393739 0.954200 0.651083 P\n0.399522 0.254169 0.849169 P\n0.893739 0.045800 0.848917 P\n0.080885 0.119506 0.033972 O\n0.567264 0.813479 0.034601 O\n0.862064 0.469057 0.074102 O\n0.351677 0.387093 0.062120 O\n0.160237 0.573629 0.078371 O\n0.668641 0.264418 0.079815 O\n0.595702 0.905662 0.164367 O\n0.101436 0.771130 0.161689 O\n0.264626 0.969220 0.190435 O\n0.755065 0.649720 0.186087 O\n0.981128 0.959905 0.220718 O\n0.472942 0.613337 0.227159 O\n0.972942 0.386663 0.272841 O\n0.481128 0.040095 0.279282 O\n0.764626 0.030780 0.309565 O\n0.255065 0.350280 0.313913 O\n0.095702 0.094338 0.335633 O\n0.601436 0.228870 0.338311 O\n0.660237 0.426371 0.421629 O\n0.168641 0.735582 0.420185 O\n0.851677 0.612907 0.437880 O\n0.362064 0.530943 0.425898 O\n0.067264 0.186521 0.465399 O\n0.580885 0.880494 0.466028 O\n0.419115 0.119506 0.533972 O\n0.932736 0.813479 0.534601 O\n0.637936 0.469057 0.574102 O\n0.148323 0.387093 0.562120 O\n0.339763 0.573629 0.578371 O\n0.831359 0.264418 0.579815 O\n0.398564 0.771130 0.661689 O\n0.904298 0.905662 0.664367 O\n0.744935 0.649720 0.686087 O\n0.235374 0.969220 0.690435 O\n0.027058 0.613337 0.727159 O\n0.518872 0.959905 0.720718 O\n0.527058 0.386663 0.772841 O\n0.018872 0.040095 0.779282 O\n0.244935 0.350280 0.813913 O\n0.735374 0.030780 0.809565 O\n0.898564 0.228870 0.838311 O\n0.404298 0.094338 0.835633 O\n0.839763 0.426371 0.921629 O\n0.331359 0.735582 0.920185 O\n0.137936 0.530943 0.925898 O\n0.648323 0.612907 0.937880 O\n0.432736 0.186521 0.965399 O\n0.919115 0.880494 0.966028 O\n",
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{
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}