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{
"id": "mp-1197978",
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"structure_string": "K16 Bi8 H32 Cl40 O16\n1.0\n8.570242 0.000000 0.000000\n0.000000 12.580950 0.000000\n0.000000 0.000000 22.095046\nK Bi H Cl O\n16 8 32 40 16\ndirect\n0.945372 0.157523 0.250000 K\n0.445372 0.342477 0.250000 K\n0.054628 0.842477 0.750000 K\n0.554628 0.657523 0.750000 K\n0.787303 0.835261 0.250000 K\n0.287303 0.664739 0.250000 K\n0.212697 0.164739 0.750000 K\n0.712697 0.335261 0.750000 K\n0.520179 0.693535 0.952167 K\n0.020179 0.806465 0.547833 K\n0.479821 0.306465 0.452167 K\n0.979821 0.193535 0.047833 K\n0.479821 0.306465 0.047833 K\n0.979821 0.193535 0.452167 K\n0.520179 0.693535 0.547833 K\n0.020179 0.806465 0.952167 K\n0.866022 0.503368 0.152060 Bi\n0.366022 0.996632 0.347940 Bi\n0.133978 0.496632 0.652060 Bi\n0.633978 0.003368 0.847940 Bi\n0.133978 0.496632 0.847940 Bi\n0.633978 0.003368 0.652060 Bi\n0.866022 0.503368 0.347940 Bi\n0.366022 0.996632 0.152060 Bi\n0.774244 0.014037 0.361131 H\n0.274244 0.485963 0.138869 H\n0.225756 0.985963 0.861131 H\n0.725756 0.514037 0.638869 H\n0.225756 0.985963 0.638869 H\n0.725756 0.514037 0.861131 H\n0.774244 0.014037 0.138869 H\n0.274244 0.485963 0.361131 H\n0.699491 0.884724 0.018814 H\n0.199491 0.615276 0.481186 H\n0.300509 0.115276 0.518814 H\n0.800509 0.384724 0.981186 H\n0.300509 0.115276 0.981186 H\n0.800509 0.384724 0.518814 H\n0.699491 0.884724 0.481186 H\n0.199491 0.615276 0.018814 H\n0.943731 0.968163 0.362496 H\n0.443731 0.531837 0.137504 H\n0.056269 0.031837 0.862496 H\n0.556269 0.468163 0.637504 H\n0.056269 0.031837 0.637504 H\n0.556269 0.468163 0.862496 H\n0.943731 0.968163 0.137504 H\n0.443731 0.531837 0.362496 H\n0.727579 0.785655 0.058856 H\n0.227579 0.714345 0.441144 H\n0.272421 0.214345 0.558856 H\n0.772421 0.285655 0.941144 H\n0.272421 0.214345 0.941144 H\n0.772421 0.285655 0.558856 H\n0.727579 0.785655 0.441144 H\n0.227579 0.714345 0.058856 H\n0.994580 0.697932 0.151307 Cl\n0.494580 0.802068 0.348693 Cl\n0.005420 0.302068 0.651307 Cl\n0.505420 0.197932 0.848693 Cl\n0.005420 0.302068 0.848693 Cl\n0.505420 0.197932 0.651307 Cl\n0.994580 0.697932 0.348693 Cl\n0.494580 0.802068 0.151307 Cl\n0.671083 0.570288 0.250000 Cl\n0.171083 0.929712 0.250000 Cl\n0.328917 0.429712 0.750000 Cl\n0.828917 0.070288 0.750000 Cl\n0.647972 0.547185 0.068138 Cl\n0.147972 0.952815 0.431862 Cl\n0.352028 0.452815 0.568138 Cl\n0.852028 0.047185 0.931862 Cl\n0.352028 0.452815 0.931862 Cl\n0.852028 0.047185 0.568138 Cl\n0.647972 0.547185 0.431862 Cl\n0.147972 0.952815 0.068138 Cl\n0.058846 0.439114 0.250000 Cl\n0.558846 0.060886 0.250000 Cl\n0.941154 0.560886 0.750000 Cl\n0.441154 0.939114 0.750000 Cl\n0.744750 0.300420 0.154453 Cl\n0.244750 0.199580 0.345547 Cl\n0.255250 0.699580 0.654453 Cl\n0.755250 0.800420 0.845547 Cl\n0.255250 0.699580 0.845547 Cl\n0.755250 0.800420 0.654453 Cl\n0.744750 0.300420 0.345547 Cl\n0.244750 0.199580 0.154453 Cl\n0.085787 0.441914 0.074193 Cl\n0.585787 0.058086 0.425807 Cl\n0.914213 0.558086 0.574193 Cl\n0.414213 0.941914 0.925807 Cl\n0.914213 0.558086 0.925807 Cl\n0.414213 0.941914 0.574193 Cl\n0.085787 0.441914 0.425807 Cl\n0.585787 0.058086 0.074193 Cl\n0.864511 0.997827 0.335123 O\n0.364511 0.502173 0.164877 O\n0.135489 0.002173 0.835123 O\n0.635489 0.497827 0.664877 O\n0.135489 0.002173 0.664877 O\n0.635489 0.497827 0.835123 O\n0.864511 0.997827 0.164877 O\n0.364511 0.502173 0.335123 O\n0.739109 0.811903 0.017361 O\n0.239109 0.688097 0.482639 O\n0.260891 0.188097 0.517361 O\n0.760891 0.311903 0.982639 O\n0.260891 0.188097 0.982639 O\n0.760891 0.311903 0.517361 O\n0.739109 0.811903 0.482639 O\n0.239109 0.688097 0.017361 O\n",
"nsites": 112,
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"elements": [
"K",
"Bi",
"H",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-H-K-O",
"density": 2.790730658908263,
"density_atomic": 0.04701285121366363,
"volume": 2382.327323458501,
"volume_molar": 12.809562927018879,
"formula_full": "K16 Bi8 H32 Cl40 O16",
"formula_reduced": "K2BiH4Cl5O2",
"formula_anonymous": "AB2C2D4E5",
"energy": -491.48757914,
"energy_per_atom": -4.388281956607143,
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"updated_at": "2021-11-28T01:35:01.396000Z",
"spacegroup": 62
},
{
"id": "mp-728476",
"created_at": "2022-09-04T14:44:23.352900Z",
"structure_string": "K16 Rh6 Br36 O20\n1.0\n9.669142 0.000000 0.000000\n0.000000 15.336837 0.000000\n0.000000 0.000000 16.064643\nK Rh Br O\n16 6 36 20\ndirect\n0.254146 0.913836 0.187280 K\n0.254146 0.086164 0.812720 K\n0.745854 0.413836 0.312720 K\n0.745854 0.586164 0.687280 K\n0.745854 0.086164 0.812720 K\n0.745854 0.913836 0.187280 K\n0.254146 0.586164 0.687280 K\n0.254146 0.413836 0.312720 K\n0.264347 0.712212 0.423863 K\n0.264347 0.287788 0.576137 K\n0.735653 0.212212 0.076137 K\n0.735653 0.787788 0.923863 K\n0.735653 0.287788 0.576137 K\n0.735653 0.712212 0.423863 K\n0.264347 0.787788 0.923863 K\n0.264347 0.212212 0.076137 K\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.694681 0.185593 Rh\n0.500000 0.305319 0.814407 Rh\n0.500000 0.194681 0.314407 Rh\n0.500000 0.805319 0.685593 Rh\n0.000000 0.653949 0.555055 Br\n0.000000 0.346051 0.444945 Br\n0.000000 0.153949 0.944945 Br\n0.000000 0.846051 0.055055 Br\n0.261988 0.500000 0.500000 Br\n0.738012 0.000000 0.000000 Br\n0.738012 0.500000 0.500000 Br\n0.261988 0.000000 0.000000 Br\n0.000000 0.560706 0.353743 Br\n0.000000 0.439294 0.646257 Br\n0.000000 0.060706 0.146257 Br\n0.000000 0.939294 0.853743 Br\n0.500000 0.808593 0.302588 Br\n0.500000 0.191407 0.697412 Br\n0.500000 0.308593 0.197412 Br\n0.500000 0.691407 0.802588 Br\n0.238659 0.692915 0.192154 Br\n0.238659 0.307085 0.807846 Br\n0.761341 0.192915 0.307846 Br\n0.761341 0.807085 0.692154 Br\n0.761341 0.307085 0.807846 Br\n0.761341 0.692915 0.192154 Br\n0.238659 0.807085 0.692154 Br\n0.238659 0.192915 0.307846 Br\n0.500000 0.573989 0.293048 Br\n0.500000 0.426011 0.706952 Br\n0.500000 0.073989 0.206952 Br\n0.500000 0.926011 0.793048 Br\n0.500000 0.815602 0.079528 Br\n0.500000 0.184398 0.920472 Br\n0.500000 0.315602 0.420472 Br\n0.500000 0.684398 0.579528 Br\n0.500000 0.593942 0.063997 Br\n0.500000 0.406058 0.936003 Br\n0.500000 0.093942 0.436003 Br\n0.500000 0.906058 0.563997 Br\n0.000000 0.847835 0.328073 O\n0.000000 0.152165 0.671927 O\n0.000000 0.347835 0.171927 O\n0.000000 0.652165 0.828073 O\n0.358163 0.881604 0.507057 O\n0.358163 0.118396 0.492943 O\n0.641837 0.381604 0.992943 O\n0.641837 0.618396 0.007057 O\n0.641837 0.118396 0.492943 O\n0.641837 0.881604 0.507057 O\n0.358163 0.618396 0.007057 O\n0.358163 0.381604 0.992943 O\n0.075135 0.926284 0.354901 O\n0.075135 0.073716 0.645099 O\n0.924865 0.426284 0.145099 O\n0.924865 0.573716 0.854901 O\n0.924865 0.073716 0.645099 O\n0.924865 0.926284 0.354901 O\n0.075135 0.573716 0.854901 O\n0.075135 0.426284 0.145099 O\n",
"nsites": 78,
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"elements": [
"K",
"Rh",
"Br",
"O"
],
"chemical_system": "Br-K-O-Rh",
"density": 3.0945110410648353,
"density_atomic": 0.032741591346971244,
"volume": 2382.291049125057,
"volume_molar": 18.392938498870727,
"formula_full": "K16 Rh6 Br36 O20",
"formula_reduced": "K8Rh3(Br9O5)2",
"formula_anonymous": "A3B8C10D18",
"energy": -269.50943628,
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"spacegroup": 55
},
{
"id": "mp-772034",
"created_at": "2022-09-04T14:47:11.341946Z",
"structure_string": "Ba12 La4 I36\n1.0\n8.089429 0.000000 0.000000\n0.000000 8.691317 0.000000\n0.000000 1.232457 33.876772\nBa La I\n12 4 36\ndirect\n0.969801 0.678894 0.933002 Ba\n0.002595 0.706318 0.692059 Ba\n0.030199 0.678894 0.433002 Ba\n0.997405 0.706318 0.192059 Ba\n0.985549 0.316717 0.570155 Ba\n0.982199 0.284339 0.808387 Ba\n0.014451 0.316717 0.070155 Ba\n0.017801 0.284339 0.308387 Ba\n0.526526 0.215463 0.692156 Ba\n0.517478 0.178487 0.930740 Ba\n0.473474 0.215463 0.192156 Ba\n0.482522 0.178487 0.430740 Ba\n0.520166 0.797837 0.806520 La\n0.546150 0.821474 0.567181 La\n0.479834 0.797837 0.306520 La\n0.453850 0.821474 0.067181 La\n0.797068 0.978326 0.868491 I\n0.816018 0.983788 0.752557 I\n0.812218 0.992794 0.627407 I\n0.202932 0.978326 0.368491 I\n0.183982 0.983788 0.252557 I\n0.702475 0.890562 0.993682 I\n0.187782 0.992794 0.127407 I\n0.333305 0.846409 0.892420 I\n0.297525 0.890562 0.493682 I\n0.399275 0.841463 0.707674 I\n0.666695 0.846409 0.392420 I\n0.600725 0.841463 0.207674 I\n0.162298 0.646033 0.795980 I\n0.210998 0.650591 0.599242 I\n0.837702 0.646033 0.295980 I\n0.789002 0.650591 0.099242 I\n0.743030 0.588137 0.511106 I\n0.677022 0.508366 0.866900 I\n0.690520 0.514473 0.752174 I\n0.697088 0.527318 0.627858 I\n0.256970 0.588137 0.011106 I\n0.322978 0.508366 0.366900 I\n0.309480 0.514473 0.252174 I\n0.302912 0.527318 0.127858 I\n0.762132 0.397919 0.990244 I\n0.237868 0.397919 0.490244 I\n0.150760 0.343734 0.900767 I\n0.111440 0.322152 0.698721 I\n0.849240 0.343734 0.400767 I\n0.888560 0.322152 0.198721 I\n0.392801 0.147657 0.797503 I\n0.355919 0.124201 0.598567 I\n0.607199 0.147657 0.297503 I\n0.644081 0.124201 0.098567 I\n0.755334 0.065817 0.510318 I\n0.244666 0.065817 0.010318 I\n",
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"elements": [
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"volume": 2381.8010322253117,
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"formula_full": "Ba12 La4 I36",
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"spacegroup": 7
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{
"id": "mp-1245074",
"created_at": "2022-09-04T14:44:25.077011Z",
"structure_string": "Ga50 As50\n1.0\n12.760941 0.151413 -0.788405\n0.167422 13.152978 0.544936\n-0.801701 0.589133 14.264942\nGa As\n50 50\ndirect\n0.227220 0.296017 0.796479 Ga\n0.868533 0.193806 0.638469 Ga\n0.775212 0.464016 0.711591 Ga\n0.362582 0.033103 0.969805 Ga\n0.976630 0.182602 0.913304 Ga\n0.110802 0.930260 0.156279 Ga\n0.144254 0.115487 0.018487 Ga\n0.824112 0.608773 0.093816 Ga\n0.500045 0.585715 0.909894 Ga\n0.282723 0.239961 0.976150 Ga\n0.632640 0.797057 0.506348 Ga\n0.337041 0.220231 0.671653 Ga\n0.915761 0.339450 0.224802 Ga\n0.676609 0.981168 0.830692 Ga\n0.615915 0.801618 0.870373 Ga\n0.101501 0.088617 0.383942 Ga\n0.240146 0.756051 0.420882 Ga\n0.138906 0.355266 0.479666 Ga\n0.660123 0.251684 0.406429 Ga\n0.568442 0.971818 0.139395 Ga\n0.350354 0.567176 0.563338 Ga\n0.615807 0.497258 0.225360 Ga\n0.961201 0.931750 0.371527 Ga\n0.336624 0.887740 0.758964 Ga\n0.436978 0.778142 0.510129 Ga\n0.402537 0.502397 0.127081 Ga\n0.785529 0.913631 0.452791 Ga\n0.475009 0.038261 0.761098 Ga\n0.336201 0.709023 0.074483 Ga\n0.125372 0.205657 0.618311 Ga\n0.446113 0.637093 0.382417 Ga\n0.434759 0.386293 0.546863 Ga\n0.840130 0.711901 0.763612 Ga\n0.034294 0.743909 0.319004 Ga\n0.790418 0.361439 0.574370 Ga\n0.412604 0.090790 0.150040 Ga\n0.970973 0.624729 0.474808 Ga\n0.433662 0.204995 0.851353 Ga\n0.574078 0.217640 0.994534 Ga\n0.842077 0.017698 0.049102 Ga\n0.522956 0.328206 0.261877 Ga\n0.756334 0.268059 0.051040 Ga\n0.274785 0.883476 0.278792 Ga\n0.609159 0.109684 0.270362 Ga\n0.608599 0.113947 0.521559 Ga\n0.984731 0.938585 0.610528 Ga\n0.549830 0.678198 0.750310 Ga\n0.778387 0.672088 0.481709 Ga\n0.260979 0.211218 0.399270 Ga\n0.070225 0.923520 0.839149 Ga\n0.791042 0.715390 0.928781 As\n0.789928 0.248926 0.883127 As\n0.156607 0.017145 0.693132 As\n0.412626 0.146207 0.538903 As\n0.591247 0.978525 0.411170 As\n0.477426 0.380130 0.745465 As\n0.046579 0.419984 0.008982 As\n0.299732 0.527559 0.309267 As\n0.951554 0.430467 0.506508 As\n0.759263 0.433908 0.134607 As\n0.183877 0.685424 0.913435 As\n0.128972 0.116576 0.197683 As\n0.240078 0.416738 0.016921 As\n0.446941 0.270287 0.101436 As\n0.399736 0.956708 0.581475 As\n0.701299 0.636566 0.656609 As\n0.019148 0.611205 0.161179 As\n0.882338 0.000388 0.878795 As\n0.372644 0.719160 0.665996 As\n0.035498 0.734688 0.761090 As\n0.205780 0.970235 0.535818 As\n0.097561 0.811650 0.527017 As\n0.296254 0.462638 0.730155 As\n0.646486 0.677739 0.145350 As\n0.618059 0.409830 0.484479 As\n0.851039 0.230243 0.372822 As\n0.900281 0.163048 0.146314 As\n0.941563 0.826573 0.968019 As\n0.195696 0.930128 0.996184 As\n0.645812 0.034969 0.999172 As\n0.310258 0.070042 0.284413 As\n0.026208 0.613447 0.981658 As\n0.186648 0.563763 0.438480 As\n0.635008 0.568492 0.387200 As\n0.800554 0.894417 0.642717 As\n0.582892 0.412243 0.905200 As\n0.090805 0.629657 0.636572 As\n0.517303 0.734824 0.008012 As\n0.081807 0.426578 0.186149 As\n0.729670 0.063912 0.671978 As\n0.377371 0.359357 0.366648 As\n0.300956 0.535900 0.888377 As\n0.966874 0.121188 0.510641 As\n0.980014 0.459057 0.676648 As\n0.813601 0.084943 0.276824 As\n0.608068 0.814902 0.250596 As\n0.025671 0.272875 0.750648 As\n0.773587 0.436752 0.883393 As\n0.928877 0.859786 0.137071 As\n0.421286 0.767054 0.239218 As\n",
"nsites": 100,
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"elements": [
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"density": 5.043054196878309,
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"volume": 2381.3744577780726,
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"formula_full": "Ga50 As50",
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"energy": -378.36052158,
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"updated_at": "2021-11-28T01:36:33.603000Z",
"spacegroup": 1
},
{
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"id": "mp-1245136",
"created_at": "2022-09-04T14:40:14.725989Z",
"structure_string": "Zn50 S50\n1.0\n13.923851 -0.358363 0.471870\n-0.437071 13.015052 0.539493\n0.493992 0.556074 13.178226\nZn S\n50 50\ndirect\n0.350620 0.392414 0.115478 Zn\n0.514781 0.342783 0.524600 Zn\n0.636280 0.315243 0.368056 Zn\n0.931539 0.967667 0.966483 Zn\n0.546715 0.162985 0.492606 Zn\n0.575353 0.552766 0.174849 Zn\n0.742735 0.896423 0.078680 Zn\n0.861406 0.325558 0.426491 Zn\n0.883005 0.926541 0.729605 Zn\n0.156555 0.801904 0.079412 Zn\n0.364558 0.076512 0.152944 Zn\n0.035718 0.314507 0.946473 Zn\n0.228260 0.540526 0.626841 Zn\n0.903450 0.756355 0.137867 Zn\n0.689625 0.509773 0.624524 Zn\n0.597065 0.379691 0.016070 Zn\n0.489264 0.804026 0.158422 Zn\n0.007758 0.071084 0.764016 Zn\n0.030160 0.320769 0.230927 Zn\n0.340216 0.650346 0.845807 Zn\n0.154239 0.986794 0.294331 Zn\n0.210664 0.770982 0.819750 Zn\n0.749732 0.477052 0.849578 Zn\n0.026305 0.108528 0.465440 Zn\n0.728353 0.553978 0.390823 Zn\n0.028669 0.663701 0.214548 Zn\n0.818158 0.089572 0.780778 Zn\n0.148653 0.431350 0.291483 Zn\n0.438793 0.499475 0.562115 Zn\n0.452206 0.212086 0.915918 Zn\n0.857961 0.881320 0.360851 Zn\n0.374477 0.302236 0.687258 Zn\n0.781688 0.119308 0.359641 Zn\n0.190109 0.078407 0.983639 Zn\n0.637756 0.764044 0.849732 Zn\n0.494413 0.943254 0.907786 Zn\n0.764947 0.736977 0.578455 Zn\n0.171445 0.695184 0.438867 Zn\n0.235317 0.412283 0.896733 Zn\n0.276658 0.190948 0.257809 Zn\n0.980699 0.680152 0.688533 Zn\n0.360487 0.902571 0.387011 Zn\n0.978951 0.292500 0.666051 Zn\n0.146947 0.929683 0.603838 Zn\n0.419992 0.894607 0.693111 Zn\n0.817235 0.375103 0.122741 Zn\n0.940312 0.503899 0.538629 Zn\n0.198401 0.652835 0.998742 Zn\n0.294913 0.138116 0.641207 Zn\n0.334386 0.560471 0.324641 Zn\n0.370758 0.053385 0.970250 S\n0.628348 0.144283 0.333612 S\n0.690239 0.460503 0.247293 S\n0.259912 0.926704 0.725150 S\n0.316866 0.382034 0.289110 S\n0.809110 0.066760 0.039699 S\n0.395755 0.069642 0.498861 S\n0.196959 0.877027 0.432364 S\n0.715900 0.084295 0.921751 S\n0.729070 0.390279 0.499252 S\n0.088697 0.472705 0.836290 S\n0.849141 0.543968 0.692785 S\n0.043548 0.719309 0.839713 S\n0.327075 0.471024 0.739215 S\n0.087128 0.598169 0.576515 S\n0.980137 0.402471 0.080257 S\n0.130624 0.957526 0.132886 S\n0.465244 0.279367 0.072191 S\n0.590668 0.851072 0.014864 S\n0.730504 0.171038 0.654612 S\n0.644380 0.642088 0.511273 S\n0.948764 0.231676 0.822650 S\n0.110985 0.153399 0.313521 S\n0.111519 0.109219 0.609653 S\n0.186397 0.256425 0.992478 S\n0.003329 0.343949 0.503856 S\n0.475171 0.651583 0.255574 S\n0.739627 0.833953 0.710798 S\n0.309511 0.524425 0.001985 S\n0.334156 0.618112 0.491297 S\n0.895651 0.603417 0.390338 S\n0.854705 0.805705 0.980223 S\n0.472983 0.774591 0.813414 S\n0.084403 0.987001 0.891989 S\n0.911933 0.741459 0.465990 S\n0.874569 0.020134 0.454479 S\n0.992684 0.851725 0.625579 S\n0.775174 0.814722 0.240761 S\n0.174092 0.620532 0.285765 S\n0.588917 0.448600 0.772534 S\n0.562751 0.553178 0.000041 S\n0.459810 0.926433 0.518310 S\n0.624291 0.063923 0.632369 S\n0.044353 0.582727 0.933059 S\n0.696873 0.619575 0.938145 S\n0.442051 0.943286 0.235077 S\n0.506466 0.055496 0.749154 S\n0.746805 0.340861 0.974354 S\n0.533538 0.294270 0.762429 S\n0.865404 0.263682 0.271801 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4023111105436876,
"density_atomic": 0.042040331625021306,
"volume": 2378.6682010967443,
"volume_molar": 14.32467472834058,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.72396258,
"energy_per_atom": -3.3172396257999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.57396258,
"band_gap": 1.0427,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.361000Z",
"spacegroup": 1
}
]
}