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{
"id": "mp-1204449",
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"structure_string": "Cs24 Zn12 I48\n1.0\n8.568606 0.000000 0.000000\n0.000000 14.973488 0.000000\n0.000000 0.000000 33.298654\nCs Zn I\n24 12 48\ndirect\n0.749685 0.164901 0.508171 Cs\n0.249685 0.835099 0.491829 Cs\n0.249685 0.664901 0.991829 Cs\n0.749685 0.335099 0.008171 Cs\n0.744997 0.166614 0.841558 Cs\n0.244997 0.833386 0.158442 Cs\n0.244997 0.666614 0.658442 Cs\n0.744997 0.333386 0.341558 Cs\n0.749207 0.164537 0.174894 Cs\n0.249207 0.835463 0.825106 Cs\n0.249207 0.664537 0.325106 Cs\n0.749207 0.335463 0.674894 Cs\n0.748741 0.897112 0.623141 Cs\n0.248741 0.102888 0.376859 Cs\n0.248741 0.397112 0.876859 Cs\n0.748741 0.602888 0.123141 Cs\n0.753711 0.900330 0.956801 Cs\n0.253711 0.099670 0.043199 Cs\n0.253711 0.400330 0.543199 Cs\n0.753711 0.599670 0.456801 Cs\n0.742823 0.895744 0.289791 Cs\n0.242823 0.104256 0.710209 Cs\n0.242823 0.395744 0.210209 Cs\n0.742823 0.604256 0.789791 Cs\n0.746019 0.923661 0.754530 Zn\n0.246019 0.076339 0.245470 Zn\n0.246019 0.423661 0.745470 Zn\n0.746019 0.576339 0.254530 Zn\n0.750411 0.922216 0.087917 Zn\n0.250411 0.077784 0.912083 Zn\n0.250411 0.422216 0.412083 Zn\n0.750411 0.577784 0.587917 Zn\n0.742788 0.921631 0.421089 Zn\n0.242788 0.078369 0.578911 Zn\n0.242788 0.421631 0.078911 Zn\n0.742788 0.578369 0.921089 Zn\n0.737521 0.901152 0.499490 I\n0.237521 0.098848 0.500510 I\n0.237521 0.401152 0.000510 I\n0.737521 0.598848 0.999490 I\n0.749423 0.902375 0.832877 I\n0.249423 0.097625 0.167123 I\n0.249423 0.402375 0.667123 I\n0.749423 0.597625 0.332877 I\n0.754580 0.900593 0.166194 I\n0.254580 0.099407 0.833806 I\n0.254580 0.400593 0.333806 I\n0.754580 0.599407 0.666194 I\n0.726612 0.092175 0.730504 I\n0.226612 0.907825 0.269496 I\n0.226612 0.592175 0.769496 I\n0.726612 0.407825 0.230504 I\n0.758281 0.090874 0.063704 I\n0.258281 0.909126 0.936296 I\n0.258281 0.590874 0.436296 I\n0.758281 0.409126 0.563704 I\n0.758487 0.090396 0.397124 I\n0.258487 0.909604 0.602876 I\n0.258487 0.590396 0.102876 I\n0.758487 0.409604 0.897124 I\n0.500729 0.840079 0.724648 I\n0.000729 0.159921 0.275352 I\n0.000729 0.340079 0.775352 I\n0.500729 0.659921 0.224648 I\n0.493667 0.852291 0.057462 I\n0.993667 0.147709 0.942538 I\n0.993667 0.352291 0.442538 I\n0.493667 0.647709 0.557462 I\n0.484663 0.855887 0.389209 I\n0.984663 0.144113 0.610791 I\n0.984663 0.355887 0.110791 I\n0.484663 0.644113 0.889209 I\n0.505216 0.142546 0.276361 I\n0.005216 0.857454 0.723639 I\n0.005216 0.642546 0.223639 I\n0.505216 0.357454 0.776361 I\n0.498582 0.157403 0.942670 I\n0.998582 0.842597 0.057330 I\n0.998582 0.657403 0.557330 I\n0.498582 0.342597 0.442670 I\n0.489958 0.161515 0.607633 I\n0.989958 0.838485 0.392367 I\n0.989958 0.661515 0.892367 I\n0.489958 0.338485 0.107633 I\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Cs",
"Zn",
"I"
],
"chemical_system": "Cs-I-Zn",
"density": 3.9124472608692833,
"density_atomic": 0.0196616270856414,
"volume": 4272.28121223721,
"volume_molar": 30.628903364757036,
"formula_full": "Cs24 Zn12 I48",
"formula_reduced": "Cs2ZnI4",
"formula_anonymous": "AB2C4",
"energy": -227.31282802,
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"band_gap": 3.224,
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"updated_at": "2021-11-28T01:38:21.368000Z",
"spacegroup": 33
},
{
"id": "mp-1206896",
"created_at": "2022-09-04T14:47:26.869649Z",
"structure_string": "Yb2 Te3\n1.0\n11.081441 0.000000 0.000000\n0.000000 11.081441 0.000000\n0.000000 0.000000 34.794682\nYb Te\n2 3\ndirect\n0.500000 0.500000 0.282546 Yb\n0.500000 0.500000 0.717454 Yb\n0.500000 0.500000 0.640275 Te\n0.500000 0.500000 0.359725 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 5,
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"elements": [
"Yb",
"Te"
],
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"density": 0.2832694780748558,
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"volume": 4272.729003805942,
"volume_molar": 514.6195098050792,
"formula_full": "Yb2 Te3",
"formula_reduced": "Yb2Te3",
"formula_anonymous": "A2B3",
"energy": -8.77818708,
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"updated_at": "2021-11-28T01:38:10.628000Z",
"spacegroup": 123
},
{
"id": "mp-29386",
"created_at": "2022-09-04T14:43:36.321433Z",
"structure_string": "K48 Sn16 Se56\n1.0\n12.574014 0.000000 0.000000\n0.000000 17.359772 0.000000\n0.000000 4.418487 19.577612\nK Sn Se\n48 16 56\ndirect\n0.049775 0.350283 0.314729 K\n0.549775 0.649717 0.185271 K\n0.950225 0.649717 0.685271 K\n0.450225 0.350283 0.814729 K\n0.114823 0.876195 0.054068 K\n0.614823 0.123805 0.445932 K\n0.885177 0.123805 0.945932 K\n0.385177 0.876195 0.554068 K\n0.837518 0.255112 0.740846 K\n0.337518 0.744888 0.759154 K\n0.162482 0.744888 0.259154 K\n0.662482 0.255112 0.240846 K\n0.326456 0.193149 0.477040 K\n0.826456 0.806851 0.022960 K\n0.673544 0.806851 0.522960 K\n0.173544 0.193149 0.977040 K\n0.078542 0.375220 0.830358 K\n0.578542 0.624780 0.669642 K\n0.921458 0.624780 0.169642 K\n0.421458 0.375220 0.330358 K\n0.060348 0.360294 0.578577 K\n0.560348 0.639706 0.921423 K\n0.939652 0.639706 0.421423 K\n0.439652 0.360294 0.078577 K\n0.220265 0.009903 0.870509 K\n0.720265 0.990097 0.629491 K\n0.779735 0.990097 0.129491 K\n0.279735 0.009903 0.370509 K\n0.049956 0.780631 0.848007 K\n0.549956 0.219369 0.651993 K\n0.950044 0.219369 0.151993 K\n0.450044 0.780631 0.348007 K\n0.769011 0.454369 0.304673 K\n0.269011 0.545631 0.195327 K\n0.230989 0.545631 0.695327 K\n0.730989 0.454369 0.804673 K\n0.997220 0.030237 0.733249 K\n0.497220 0.969763 0.766751 K\n0.002780 0.969763 0.266751 K\n0.502780 0.030237 0.233249 K\n0.972169 0.136303 0.467414 K\n0.472169 0.863697 0.032586 K\n0.027831 0.863697 0.532586 K\n0.527831 0.136303 0.967414 K\n0.391037 0.433639 0.553280 K\n0.891037 0.566361 0.946720 K\n0.608963 0.566361 0.446720 K\n0.108963 0.433639 0.053280 K\n0.235649 0.214823 0.743417 Sn\n0.735649 0.785177 0.756583 Sn\n0.764351 0.785177 0.256583 Sn\n0.264351 0.214823 0.243417 Sn\n0.272998 0.035948 0.627554 Sn\n0.772998 0.964052 0.872446 Sn\n0.727002 0.964052 0.372446 Sn\n0.227002 0.035948 0.127554 Sn\n0.215669 0.517242 0.393334 Sn\n0.715669 0.482758 0.106666 Sn\n0.784331 0.482758 0.606666 Sn\n0.284331 0.517242 0.893334 Sn\n0.257313 0.698103 0.508930 Sn\n0.757313 0.301897 0.991070 Sn\n0.742687 0.301897 0.491070 Sn\n0.242687 0.698103 0.008930 Sn\n0.182208 0.017948 0.518763 Se\n0.682208 0.982052 0.981237 Se\n0.817792 0.982052 0.481237 Se\n0.317792 0.017948 0.018763 Se\n0.175703 0.168651 0.632192 Se\n0.675703 0.831349 0.867808 Se\n0.824297 0.831349 0.367808 Se\n0.324297 0.168651 0.132192 Se\n0.217252 0.368566 0.441454 Se\n0.717252 0.631434 0.058546 Se\n0.782748 0.631434 0.558546 Se\n0.282748 0.368566 0.941454 Se\n0.168120 0.560074 0.508898 Se\n0.668120 0.439926 0.991102 Se\n0.831880 0.439926 0.491102 Se\n0.331880 0.560074 0.008898 Se\n0.240162 0.931953 0.734724 Se\n0.740162 0.068047 0.765276 Se\n0.759838 0.068047 0.265276 Se\n0.259838 0.931953 0.234724 Se\n0.073321 0.181767 0.820900 Se\n0.573321 0.818233 0.679100 Se\n0.926679 0.818233 0.179100 Se\n0.426679 0.181767 0.320900 Se\n0.404714 0.153113 0.799027 Se\n0.904714 0.846887 0.700973 Se\n0.595286 0.846887 0.200973 Se\n0.095286 0.153113 0.299027 Se\n0.065451 0.555135 0.307978 Se\n0.565451 0.444865 0.192022 Se\n0.934549 0.444865 0.692022 Se\n0.434549 0.555135 0.807978 Se\n0.468497 0.060443 0.596818 Se\n0.968497 0.939557 0.903182 Se\n0.531503 0.939557 0.403182 Se\n0.031503 0.060443 0.096818 Se\n0.258960 0.362349 0.697424 Se\n0.758960 0.637651 0.802576 Se\n0.741040 0.637651 0.302576 Se\n0.241040 0.362349 0.197424 Se\n0.391025 0.571896 0.340254 Se\n0.891025 0.428104 0.159746 Se\n0.608975 0.428104 0.659746 Se\n0.108975 0.571896 0.840254 Se\n0.810790 0.270848 0.380022 Se\n0.310790 0.729152 0.119978 Se\n0.189210 0.729152 0.619978 Se\n0.689210 0.270848 0.880022 Se\n0.542016 0.318125 0.482390 Se\n0.042016 0.681875 0.017610 Se\n0.457984 0.681875 0.517610 Se\n0.957984 0.318125 0.982390 Se\n0.805520 0.197092 0.592228 Se\n0.305520 0.802908 0.907772 Se\n0.194480 0.802908 0.407772 Se\n0.694480 0.197092 0.092228 Se\n",
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"elements": [
"K",
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],
"chemical_system": "K-Se-Sn",
"density": 3.1854498841480017,
"density_atomic": 0.028080418261810486,
"volume": 4273.440619052339,
"volume_molar": 21.446050781195606,
"formula_full": "K48 Sn16 Se56",
"formula_reduced": "K6Sn2Se7",
"formula_anonymous": "A2B6C7",
"energy": -456.56469869,
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"updated_at": "2021-11-28T01:36:22.198000Z",
"spacegroup": 14
},
{
"id": "mp-680446",
"created_at": "2022-09-04T14:45:27.024221Z",
"structure_string": "Cu36 P48 Se48 Br36\n1.0\n6.507259 0.000000 0.000000\n0.000000 19.288221 0.000000\n0.000000 0.075720 34.061192\nCu P Se Br\n36 48 48 36\ndirect\n0.739011 0.124101 0.070205 Cu\n0.965068 0.123219 0.735392 Cu\n0.272827 0.675924 0.646196 Cu\n0.239011 0.875899 0.929795 Cu\n0.234877 0.696125 0.858403 Cu\n0.748981 0.828279 0.532202 Cu\n0.752334 0.801786 0.985753 Cu\n0.770169 0.625706 0.581957 Cu\n0.249753 0.697128 0.525311 Cu\n0.465068 0.876781 0.264608 Cu\n0.270169 0.374294 0.418043 Cu\n0.731135 0.824727 0.864363 Cu\n0.470244 0.677449 0.312594 Cu\n0.951661 0.304645 0.809127 Cu\n0.777171 0.798989 0.652345 Cu\n0.749753 0.302872 0.474689 Cu\n0.469529 0.200905 0.680436 Cu\n0.467329 0.372628 0.751219 Cu\n0.746114 0.625498 0.916533 Cu\n0.231135 0.175273 0.135637 Cu\n0.772827 0.324076 0.353804 Cu\n0.248981 0.171721 0.467798 Cu\n0.451661 0.695355 0.190873 Cu\n0.248940 0.678781 0.979706 Cu\n0.748940 0.321219 0.020294 Cu\n0.734877 0.303875 0.141597 Cu\n0.967329 0.627372 0.248781 Cu\n0.277171 0.201011 0.347655 Cu\n0.952221 0.830718 0.198119 Cu\n0.969529 0.799095 0.319564 Cu\n0.452221 0.169282 0.801881 Cu\n0.252334 0.198214 0.014247 Cu\n0.246114 0.374502 0.083467 Cu\n0.970244 0.322551 0.687406 Cu\n0.263623 0.876092 0.597928 Cu\n0.763623 0.123908 0.402072 Cu\n0.362686 0.985155 0.593813 P\n0.106852 0.559249 0.064218 P\n0.839742 0.015199 0.072677 P\n0.370360 0.483307 0.419707 P\n0.805384 0.878013 0.475032 P\n0.350014 0.483147 0.083506 P\n0.405206 0.621277 0.367692 P\n0.868763 0.876671 0.141430 P\n0.913285 0.860323 0.373133 P\n0.144732 0.544723 0.725953 P\n0.898693 0.011440 0.739395 P\n0.368392 0.642063 0.136423 P\n0.367519 0.622387 0.700480 P\n0.640234 0.939490 0.719928 P\n0.305862 0.642274 0.469904 P\n0.105403 0.068713 0.939016 P\n0.348597 0.622473 0.032784 P\n0.410597 0.485072 0.752817 P\n0.606852 0.440751 0.935782 P\n0.299990 0.641969 0.803103 P\n0.142108 0.554059 0.390005 P\n0.368763 0.123329 0.858570 P\n0.850014 0.516853 0.916494 P\n0.795418 0.874462 0.807484 P\n0.867519 0.377613 0.299520 P\n0.295418 0.125538 0.192516 P\n0.642108 0.445941 0.609995 P\n0.413285 0.139677 0.626867 P\n0.339742 0.984801 0.927323 P\n0.873509 0.857311 0.704985 P\n0.910597 0.514928 0.247183 P\n0.355351 0.137810 0.962860 P\n0.644732 0.455277 0.274047 P\n0.799990 0.358031 0.196897 P\n0.605403 0.931287 0.060984 P\n0.868392 0.357937 0.863577 P\n0.140234 0.060510 0.280072 P\n0.373509 0.142689 0.295015 P\n0.643820 0.931908 0.385294 P\n0.305384 0.121987 0.524968 P\n0.848597 0.377527 0.967216 P\n0.862686 0.014845 0.406187 P\n0.143820 0.068092 0.614706 P\n0.905206 0.378723 0.632308 P\n0.398693 0.988560 0.260605 P\n0.805862 0.357726 0.530096 P\n0.855351 0.862190 0.037140 P\n0.870360 0.516693 0.580293 P\n0.539353 0.037763 0.974986 Se\n0.042282 0.478153 0.969163 Se\n0.608230 0.534267 0.703948 Se\n0.948374 0.802082 0.763299 Se\n0.542282 0.521847 0.030837 Se\n0.439919 0.698586 0.750252 Se\n0.039353 0.962237 0.025014 Se\n0.477114 0.540482 0.811071 Se\n0.501573 0.892717 0.440378 Se\n0.492517 0.531539 0.139014 Se\n0.993662 0.098722 0.225278 Se\n0.001573 0.107283 0.559622 Se\n0.992517 0.468461 0.860986 Se\n0.498536 0.398786 0.224645 Se\n0.972105 0.304814 0.581392 Se\n0.489691 0.692572 0.080280 Se\n0.604505 0.522718 0.373963 Se\n0.448374 0.197918 0.236701 Se\n0.603981 0.052452 0.302458 Se\n0.104505 0.477282 0.626037 Se\n0.481535 0.191608 0.567561 Se\n0.606320 0.039884 0.632360 Se\n0.500845 0.387603 0.560807 Se\n0.530721 0.886992 0.119596 Se\n0.530585 0.380392 0.882289 Se\n0.451576 0.535726 0.478401 Se\n0.439055 0.012447 0.529945 Se\n0.951576 0.464274 0.521599 Se\n0.000845 0.612397 0.439193 Se\n0.981018 0.987623 0.132494 Se\n0.939919 0.301414 0.249748 Se\n0.998536 0.601214 0.775355 Se\n0.030721 0.113008 0.880404 Se\n0.481018 0.012377 0.867506 Se\n0.106320 0.960116 0.367640 Se\n0.977114 0.459518 0.188929 Se\n0.989691 0.307428 0.919720 Se\n0.981535 0.808392 0.432439 Se\n0.493662 0.901278 0.774722 Se\n0.472105 0.695186 0.418608 Se\n0.103981 0.947548 0.697542 Se\n0.108230 0.465733 0.296052 Se\n0.961173 0.979181 0.803000 Se\n0.030585 0.619608 0.117711 Se\n0.939055 0.987553 0.470055 Se\n0.500182 0.189372 0.908303 Se\n0.461173 0.020819 0.197000 Se\n0.000182 0.810628 0.091697 Se\n0.357909 0.803279 0.985662 Br\n0.840184 0.181765 0.133616 Br\n0.868705 0.198104 0.679795 Br\n0.860427 0.877471 0.263624 Br\n0.847990 0.875031 0.927258 Br\n0.368452 0.323315 0.686089 Br\n0.340210 0.816227 0.203821 Br\n0.347990 0.124969 0.072742 Br\n0.380277 0.323861 0.353557 Br\n0.371200 0.124133 0.404586 Br\n0.856542 0.678868 0.980388 Br\n0.340184 0.818235 0.866384 Br\n0.840210 0.183773 0.796179 Br\n0.358386 0.818563 0.534058 Br\n0.375497 0.625384 0.582317 Br\n0.858386 0.181437 0.465942 Br\n0.840429 0.705824 0.197130 Br\n0.352863 0.625615 0.916259 Br\n0.858590 0.703549 0.527100 Br\n0.857909 0.196721 0.014338 Br\n0.875497 0.374616 0.417683 Br\n0.368705 0.801896 0.320205 Br\n0.382302 0.800905 0.652494 Br\n0.364114 0.624022 0.250126 Br\n0.880277 0.676139 0.646443 Br\n0.871200 0.875867 0.595414 Br\n0.882302 0.199095 0.347506 Br\n0.868452 0.676685 0.313911 Br\n0.864114 0.375978 0.749874 Br\n0.358590 0.296451 0.472900 Br\n0.342471 0.299812 0.139547 Br\n0.356542 0.321132 0.019612 Br\n0.842471 0.700188 0.860453 Br\n0.340429 0.294176 0.802870 Br\n0.852863 0.374385 0.083741 Br\n0.360427 0.122529 0.736376 Br\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cu",
"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 4.055476979465903,
"density_atomic": 0.03929697975779092,
"volume": 4275.137708685938,
"volume_molar": 15.324691101244401,
"formula_full": "Cu36 P48 Se48 Br36",
"formula_reduced": "Cu3P4Se4Br3",
"formula_anonymous": "A3B3C4D4",
"energy": -712.16644955,
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}