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{
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"results": [
{
"id": "mp-779087",
"created_at": "2022-09-04T14:45:42.331874Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.174132 8.258391 0.000000\n-3.174132 8.258391 0.000000\n0.000000 4.141185 7.161394\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.240885 0.740849 0.301767 Li\n0.740849 0.240885 0.301767 Li\n0.401473 0.899681 0.715746 Li\n0.899681 0.401473 0.715746 Li\n0.108037 0.607972 0.982427 Li\n0.607972 0.108037 0.982427 Li\n0.179861 0.179861 0.012246 Mn\n0.679882 0.679882 0.012060 Mn\n0.006369 0.006369 0.628106 Mn\n0.314200 0.314200 0.359345 Mn\n0.504040 0.504040 0.632439 Fe\n0.815873 0.815873 0.359995 Fe\n0.583685 0.084077 0.665785 B\n0.084077 0.583685 0.665785 B\n0.418876 0.914161 0.334883 B\n0.914161 0.418876 0.334883 B\n0.998874 0.998874 0.000356 B\n0.500951 0.500951 0.997535 B\n0.460754 0.460754 0.191134 O\n0.958035 0.958035 0.195051 O\n0.037287 0.544626 0.557721 O\n0.544626 0.037287 0.557721 O\n0.095825 0.095825 0.887194 O\n0.597655 0.597655 0.883847 O\n0.676523 0.185033 0.580259 O\n0.185033 0.676523 0.580259 O\n0.029902 0.529742 0.859231 O\n0.529742 0.029902 0.859231 O\n0.375392 0.875701 0.222729 O\n0.875701 0.375392 0.222729 O\n0.444314 0.444314 0.916231 O\n0.941857 0.941857 0.921139 O\n0.515790 0.011420 0.252846 O\n0.011420 0.515790 0.252846 O\n0.363124 0.857276 0.528266 O\n0.857276 0.363124 0.528266 O\n",
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
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"density": 3.210730535945069,
"density_atomic": 0.09588584780766805,
"volume": 375.4464378540026,
"volume_molar": 6.280531379437212,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
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"updated_at": "2021-11-28T01:37:12.472000Z",
"spacegroup": 8
},
{
"id": "mp-1147634",
"created_at": "2022-09-04T14:48:01.811784Z",
"structure_string": "Li20 Zn14 P16 S64\n1.0\n11.638127 0.000000 0.000000\n0.003021 11.643825 0.000000\n0.012315 0.005231 18.390799\nLi Zn P S\n20 14 16 64\ndirect\n0.008113 0.250506 0.626114 Li\n0.250926 0.501075 0.872165 Li\n0.501451 0.501198 0.747083 Li\n0.999261 0.502253 0.749643 Li\n0.495912 0.000932 0.749495 Li\n0.002916 0.995635 0.752751 Li\n0.249799 0.749418 0.499455 Li\n0.499970 0.500321 0.250492 Li\n0.749702 0.750505 0.499672 Li\n0.999973 0.500038 0.250083 Li\n0.253060 0.249313 0.496075 Li\n0.500015 0.000049 0.250090 Li\n0.746676 0.249928 0.496874 Li\n0.999986 0.999853 0.249648 Li\n0.250711 0.753343 0.001422 Li\n0.750394 0.750114 0.002444 Li\n0.249521 0.246808 0.001848 Li\n0.749565 0.249788 0.002737 Li\n0.253564 0.247438 0.749539 Li\n0.249211 0.754179 0.746285 Li\n0.748035 0.251271 0.753512 Zn\n0.749491 0.748917 0.751066 Zn\n0.496110 0.497556 0.500822 Zn\n0.750036 0.249765 0.249836 Zn\n0.003492 0.504733 0.498119 Zn\n0.249932 0.249969 0.250031 Zn\n0.497678 0.998063 0.501275 Zn\n0.749696 0.750303 0.249998 Zn\n0.002070 0.999645 0.498605 Zn\n0.250405 0.750038 0.250205 Zn\n0.503282 0.500306 0.001608 Zn\n0.996922 0.499787 0.001792 Zn\n0.500628 0.000983 0.998823 Zn\n0.999483 0.998779 0.999060 Zn\n0.750286 0.498571 0.625405 P\n0.248374 0.498285 0.624387 P\n0.751377 0.000454 0.623816 P\n0.249571 0.001440 0.626030 P\n0.500363 0.749790 0.375234 P\n0.750033 0.500075 0.126256 P\n0.999690 0.750393 0.374232 P\n0.250066 0.499953 0.124726 P\n0.500183 0.249776 0.374450 P\n0.749929 0.000072 0.125221 P\n0.999431 0.250204 0.374787 P\n0.249957 0.999916 0.125112 P\n0.500356 0.753788 0.873692 P\n0.999405 0.744481 0.876881 P\n0.500562 0.255509 0.877082 P\n0.999643 0.246604 0.873668 P\n0.640200 0.103817 0.566788 S\n0.140688 0.107549 0.561873 S\n0.640472 0.600147 0.566094 S\n0.140045 0.605102 0.565812 S\n0.388647 0.353532 0.317095 S\n0.638451 0.103665 0.068056 S\n0.888550 0.354030 0.317404 S\n0.137771 0.102522 0.067683 S\n0.389260 0.853332 0.317365 S\n0.639257 0.604717 0.069316 S\n0.888596 0.854255 0.316988 S\n0.139794 0.603335 0.066060 S\n0.393715 0.357229 0.816217 S\n0.889664 0.354464 0.817477 S\n0.391175 0.854428 0.817853 S\n0.890169 0.848990 0.818159 S\n0.349489 0.603291 0.684405 S\n0.853651 0.610161 0.681915 S\n0.354666 0.109663 0.680039 S\n0.854330 0.111266 0.685655 S\n0.104163 0.860545 0.431573 S\n0.353738 0.610869 0.182215 S\n0.603736 0.861416 0.432561 S\n0.854175 0.611241 0.183202 S\n0.103186 0.360314 0.433024 S\n0.353320 0.111349 0.182664 S\n0.602758 0.362243 0.431647 S\n0.853843 0.111206 0.182634 S\n0.102781 0.858091 0.933131 S\n0.604619 0.857558 0.936112 S\n0.102677 0.359810 0.935055 S\n0.607380 0.361828 0.935716 S\n0.861917 0.396178 0.563846 S\n0.356577 0.392512 0.565075 S\n0.862906 0.897133 0.567053 S\n0.354961 0.896718 0.563690 S\n0.611491 0.646261 0.317472 S\n0.860885 0.395192 0.069381 S\n0.110867 0.646162 0.317029 S\n0.360386 0.396517 0.066144 S\n0.611739 0.146257 0.317108 S\n0.861419 0.896410 0.068018 S\n0.110586 0.146388 0.317387 S\n0.362105 0.897494 0.067608 S\n0.610876 0.645988 0.818016 S\n0.108502 0.644919 0.816106 S\n0.608408 0.149097 0.818448 S\n0.107540 0.146436 0.816048 S\n0.647091 0.386513 0.681703 S\n0.144471 0.390726 0.685110 S\n0.649166 0.891746 0.683621 S\n0.142914 0.894360 0.680018 S\n0.396550 0.638780 0.432638 S\n0.645853 0.388966 0.183317 S\n0.895255 0.639286 0.431430 S\n0.146181 0.389022 0.182238 S\n0.397623 0.137774 0.431640 S\n0.646163 0.888928 0.182759 S\n0.895818 0.139369 0.432848 S\n0.146590 0.888444 0.182699 S\n0.397699 0.640040 0.935452 S\n0.893047 0.637571 0.935572 S\n0.396729 0.142317 0.933326 S\n0.895509 0.142410 0.935761 S\n",
"nsites": 114,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.4002028732743783,
"density_atomic": 0.04574308930662345,
"volume": 2492.179730928081,
"volume_molar": 13.165137841112132,
"formula_full": "Li20 Zn14 P16 S64",
"formula_reduced": "Li10Zn7(PS4)8",
"formula_anonymous": "A7B8C10D32",
"energy": -518.7339422599999,
"energy_per_atom": -4.550297739122806,
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"band_gap": 2.6445,
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"total_magnetization": 0.017671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.080000Z",
"spacegroup": 1
},
{
"id": "mp-1215642",
"created_at": "2022-09-04T14:40:07.235608Z",
"structure_string": "Zn4 Si2 Ge2 N8\n1.0\n5.153093 0.000000 0.000000\n0.000000 5.401448 0.000000\n0.000000 0.018737 6.406133\nZn Si Ge N\n4 2 2 8\ndirect\n0.004455 0.078614 0.626771 Zn\n0.504455 0.921386 0.373229 Zn\n0.505359 0.411560 0.121411 Zn\n0.005359 0.588440 0.878589 Zn\n0.004626 0.072412 0.120758 Si\n0.504626 0.927588 0.879242 Si\n0.507080 0.425625 0.630149 Ge\n0.007080 0.574375 0.369851 Ge\n0.869153 0.435760 0.611933 N\n0.369153 0.564240 0.388067 N\n0.347310 0.057573 0.096476 N\n0.847310 0.942427 0.903524 N\n0.904207 0.383707 0.139312 N\n0.404207 0.616293 0.860688 N\n0.405810 0.092013 0.653613 N\n0.905810 0.907987 0.346387 N\n",
"nsites": 16,
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"elements": [
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"Si",
"Ge",
"N"
],
"chemical_system": "Ge-N-Si-Zn",
"density": 5.356103896331824,
"density_atomic": 0.08973169092925495,
"volume": 178.30935575051743,
"volume_molar": 6.7112752447158215,
"formula_full": "Zn4 Si2 Ge2 N8",
"formula_reduced": "Zn2SiGeN4",
"formula_anonymous": "ABC2D4",
"energy": -102.41429052,
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"updated_at": "2021-11-28T01:34:50.261000Z",
"spacegroup": 4
},
{
"id": "mp-766234",
"created_at": "2022-09-04T14:41:35.466520Z",
"structure_string": "P8 W4 O32\n1.0\n12.988521 0.000000 0.000000\n0.000000 4.991422 0.000000\n0.000000 3.937510 10.786330\nP W O\n8 4 32\ndirect\n0.086960 0.307366 0.883803 P\n0.750666 0.406211 0.793519 P\n0.250666 0.593789 0.706481 P\n0.586960 0.692634 0.616197 P\n0.413040 0.307366 0.383803 P\n0.749334 0.406211 0.293519 P\n0.249334 0.593789 0.206481 P\n0.913040 0.692634 0.116197 P\n0.572968 0.905890 0.287591 W\n0.072968 0.094110 0.212409 W\n0.927032 0.905890 0.787591 W\n0.427032 0.094110 0.712409 W\n0.838214 0.239166 0.752078 O\n0.308161 0.350740 0.674828 O\n0.676523 0.237023 0.885377 O\n0.516242 0.432734 0.637463 O\n0.554182 0.924697 0.137097 O\n0.950393 0.859760 0.200082 O\n0.199881 0.417425 0.841374 O\n0.699881 0.582575 0.658626 O\n0.094596 0.126447 0.018525 O\n0.016242 0.567266 0.862537 O\n0.176523 0.762977 0.614623 O\n0.594596 0.873553 0.481475 O\n0.808161 0.649260 0.825172 O\n0.338214 0.760834 0.747922 O\n0.450393 0.140240 0.299918 O\n0.054182 0.075303 0.362903 O\n0.945818 0.924697 0.637097 O\n0.549607 0.859760 0.700082 O\n0.661786 0.239166 0.252078 O\n0.191839 0.350740 0.174828 O\n0.405404 0.126447 0.518525 O\n0.823477 0.237023 0.385377 O\n0.983758 0.432734 0.137463 O\n0.905404 0.873553 0.981475 O\n0.300119 0.417425 0.341374 O\n0.800119 0.582575 0.158626 O\n0.049607 0.140240 0.799918 O\n0.445818 0.075303 0.862903 O\n0.483758 0.567266 0.362537 O\n0.323477 0.762977 0.114623 O\n0.691839 0.649260 0.325172 O\n0.161786 0.760834 0.247922 O\n",
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],
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},
{
"id": "mp-1205289",
"created_at": "2022-09-04T14:43:53.217794Z",
"structure_string": "Rb8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.253207 0.000000\n-15.454639 0.000000 6.689002\n0.043512 0.000000 -17.487956\nRb Si B P H C\n8 16 8 8 216 72\ndirect\n0.938475 0.933523 0.094156 Rb\n0.561525 0.433523 0.594156 Rb\n0.061525 0.066477 0.905844 Rb\n0.438475 0.566477 0.405844 Rb\n0.823755 0.758401 0.811290 Rb\n0.676245 0.258401 0.311290 Rb\n0.176245 0.241599 0.188710 Rb\n0.323755 0.741599 0.688710 Rb\n0.774884 0.937303 0.291139 Si\n0.725116 0.437303 0.791139 Si\n0.225116 0.062697 0.708861 Si\n0.274884 0.562697 0.208861 Si\n0.886421 0.765716 0.189111 Si\n0.613579 0.265716 0.689111 Si\n0.113579 0.234284 0.810889 Si\n0.386421 0.734284 0.310889 Si\n0.129448 0.632732 0.777055 Si\n0.370552 0.132732 0.277055 Si\n0.870552 0.367268 0.222945 Si\n0.629448 0.867268 0.722945 Si\n0.327313 0.629074 0.854098 Si\n0.172687 0.129074 0.354098 Si\n0.672687 0.370926 0.145902 Si\n0.827313 0.870926 0.645902 Si\n0.763931 0.807570 0.998343 B\n0.736069 0.307570 0.498343 B\n0.236069 0.192430 0.001657 B\n0.263931 0.692430 0.501657 B\n0.093954 0.861521 0.911347 B\n0.406046 0.361521 0.411347 B\n0.906046 0.138479 0.088653 B\n0.593954 0.638479 0.588653 B\n0.720217 0.818241 0.107415 P\n0.779783 0.318241 0.607415 P\n0.279783 0.181759 0.892585 P\n0.220217 0.681759 0.392585 P\n0.204126 0.795410 0.917805 P\n0.295874 0.295410 0.417805 P\n0.795874 0.204590 0.082195 P\n0.704126 0.704590 0.582195 P\n0.701201 0.663429 0.074321 H\n0.798799 0.163429 0.574321 H\n0.298799 0.336571 0.925679 H\n0.201201 0.836571 0.425679 H\n0.600014 0.707896 0.046048 H\n0.899986 0.207896 0.546048 H\n0.399986 0.292104 0.953952 H\n0.100014 0.792104 0.453952 H\n0.621266 0.726978 0.153246 H\n0.878734 0.226978 0.653246 H\n0.378734 0.273022 0.846754 H\n0.121266 0.773022 0.346754 H\n0.585310 0.901933 0.187599 H\n0.914690 0.401933 0.687599 H\n0.414690 0.098067 0.812401 H\n0.085310 0.598067 0.312401 H\n0.571908 0.866956 0.077384 H\n0.928092 0.366956 0.577384 H\n0.428092 0.133044 0.922616 H\n0.071908 0.633044 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