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{
"id": "mp-1235947",
"created_at": "2022-09-04T14:41:13.764176Z",
"structure_string": "Ba2 Li1 Tb1 Ir1 O6\n1.0\n5.245949 -0.101425 3.180127\n1.744537 4.934294 3.021625\n0.131097 -0.101425 6.133188\nBa Li Tb Ir O\n2 1 1 1 6\ndirect\n0.294325 0.205675 0.294325 Ba\n0.705675 0.794325 0.705675 Ba\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ir\n0.230324 0.749757 0.769676 O\n0.232433 0.767567 0.232433 O\n0.767567 0.232433 0.767567 O\n0.230324 0.250243 0.769676 O\n0.769676 0.250243 0.230324 O\n0.769676 0.749757 0.230324 O\n",
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{
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{
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"structure_string": "Cu1 S1\n1.0\n0.000000 2.598629 2.598629\n2.598629 0.000000 2.598629\n2.598629 2.598629 0.000000\nCu S\n1 1\ndirect\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 S\n",
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{
"id": "mp-865017",
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"structure_string": "Dy2 Zn1 Ru1\n1.0\n0.000000 3.477121 3.477121\n3.477121 0.000000 3.477121\n3.477121 3.477121 0.000000\nDy Zn Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Dy\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Dy2 Zn1 Ru1",
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{
"id": "mp-567968",
"created_at": "2022-09-04T14:41:13.540167Z",
"structure_string": "Mn44 Si76\n1.0\n5.490935 0.000000 0.000000\n0.000000 5.490935 0.000000\n0.000000 0.000000 47.722190\nMn Si\n44 76\ndirect\n0.000000 0.500000 0.523626 Mn\n0.000000 0.500000 0.430231 Mn\n0.500000 0.000000 0.111519 Mn\n0.500000 0.500000 0.952560 Mn\n0.500000 0.000000 0.569769 Mn\n0.500000 0.500000 0.770797 Mn\n0.500000 0.000000 0.476374 Mn\n0.000000 0.500000 0.706275 Mn\n0.500000 0.000000 0.930231 Mn\n0.000000 0.500000 0.611519 Mn\n0.500000 0.000000 0.293725 Mn\n0.500000 0.000000 0.841120 Mn\n0.000000 0.000000 0.910036 Mn\n0.000000 0.000000 0.452560 Mn\n0.000000 0.500000 0.793725 Mn\n0.000000 0.000000 0.270797 Mn\n0.500000 0.500000 0.589964 Mn\n0.500000 0.500000 0.047440 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.729203 Mn\n0.500000 0.500000 0.135125 Mn\n0.500000 0.000000 0.388481 Mn\n0.500000 0.500000 0.864875 Mn\n0.500000 0.500000 0.229203 Mn\n0.000000 0.500000 0.341120 Mn\n0.000000 0.500000 0.069769 Mn\n0.500000 0.000000 0.023626 Mn\n0.000000 0.500000 0.158880 Mn\n0.500000 0.500000 0.410036 Mn\n0.500000 0.000000 0.658880 Mn\n0.000000 0.000000 0.089964 Mn\n0.500000 0.000000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.635125 Mn\n0.000000 0.000000 0.817604 Mn\n0.000000 0.500000 0.976374 Mn\n0.500000 0.500000 0.682396 Mn\n0.500000 0.000000 0.206275 Mn\n0.000000 0.500000 0.250000 Mn\n0.000000 0.000000 0.547440 Mn\n0.500000 0.500000 0.317604 Mn\n0.000000 0.000000 0.364875 Mn\n0.000000 0.500000 0.888481 Mn\n0.000000 0.000000 0.182396 Mn\n0.319831 0.342203 0.274892 Si\n0.346951 0.258774 0.171680 Si\n0.347058 0.717724 0.356789 Si\n0.153649 0.704281 0.300559 Si\n0.665531 0.165531 0.250000 Si\n0.659867 0.825862 0.433276 Si\n0.174138 0.659867 0.566724 Si\n0.653064 0.229416 0.985746 Si\n0.195474 0.154092 0.958517 Si\n0.282276 0.347058 0.643211 Si\n0.652942 0.282276 0.356789 Si\n0.782276 0.152942 0.143211 Si\n0.270584 0.846936 0.514254 Si\n0.840133 0.325862 0.933276 Si\n0.258774 0.653049 0.828320 Si\n0.344380 0.811883 0.616730 Si\n0.152942 0.217724 0.856789 Si\n0.325862 0.159867 0.066724 Si\n0.345908 0.304526 0.541483 Si\n0.846351 0.295719 0.300559 Si\n0.758774 0.846951 0.328320 Si\n0.845908 0.195474 0.041483 Si\n0.311883 0.844380 0.883270 Si\n0.741226 0.346951 0.828320 Si\n0.337828 0.330322 0.908301 Si\n0.165531 0.334469 0.750000 Si\n0.654092 0.695474 0.541483 Si\n0.295719 0.153649 0.699441 Si\n0.704281 0.846351 0.699441 Si\n0.229416 0.346936 0.014254 Si\n0.795719 0.346351 0.199441 Si\n0.847058 0.782276 0.856789 Si\n0.217724 0.847058 0.143211 Si\n0.830322 0.837828 0.591699 Si\n0.330322 0.662172 0.091699 Si\n0.804526 0.845908 0.958517 Si\n0.717724 0.652942 0.643211 Si\n0.770584 0.653064 0.014254 Si\n0.162172 0.830322 0.408301 Si\n0.837828 0.169678 0.408301 Si\n0.653649 0.795719 0.800559 Si\n0.169678 0.162172 0.591699 Si\n0.674138 0.840133 0.066724 Si\n0.729416 0.153064 0.514254 Si\n0.346351 0.204281 0.800559 Si\n0.844380 0.688117 0.116730 Si\n0.655620 0.188117 0.616730 Si\n0.688117 0.155620 0.883270 Si\n0.304526 0.654092 0.458517 Si\n0.188117 0.344380 0.383270 Si\n0.153049 0.758774 0.671680 Si\n0.346936 0.770584 0.985746 Si\n0.180169 0.842203 0.774892 Si\n0.842203 0.819831 0.225108 Si\n0.819831 0.157797 0.774892 Si\n0.846936 0.729416 0.485746 Si\n0.811883 0.655620 0.383270 Si\n0.825862 0.340133 0.566724 Si\n0.680169 0.657797 0.274892 Si\n0.204281 0.653649 0.199441 Si\n0.241226 0.153049 0.328320 Si\n0.695474 0.345908 0.458517 Si\n0.669678 0.337828 0.091699 Si\n0.340133 0.174138 0.433276 Si\n0.155620 0.311883 0.116730 Si\n0.846951 0.241226 0.671680 Si\n0.834469 0.665531 0.750000 Si\n0.653049 0.741226 0.171680 Si\n0.157797 0.180169 0.225108 Si\n0.334469 0.834469 0.250000 Si\n0.662172 0.669678 0.908301 Si\n0.342203 0.680169 0.725108 Si\n0.159867 0.674138 0.933276 Si\n0.153064 0.270584 0.485746 Si\n0.657797 0.319831 0.725108 Si\n0.154092 0.804526 0.041483 Si\n",
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"formula_full": "Mn44 Si76",
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{
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"structure_string": "Ca3 Ni7 B2\n1.0\n7.244837 -2.567028 0.000000\n7.244837 2.567028 0.000000\n6.335274 0.000000 4.352194\nCa Ni B\n3 7 2\ndirect\n0.644846 0.644846 0.644846 Ca\n0.355154 0.355154 0.355154 Ca\n0.500000 0.500000 0.500000 Ca\n0.571959 0.061144 0.061144 Ni\n0.061144 0.061144 0.571959 Ni\n0.061144 0.571959 0.061144 Ni\n0.938856 0.428041 0.938856 Ni\n0.938856 0.938856 0.428041 Ni\n0.428041 0.938856 0.938856 Ni\n0.000000 0.000000 0.000000 Ni\n0.830937 0.830937 0.830937 B\n0.169063 0.169063 0.169063 B\n",
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{
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"structure_string": "Te1 I4\n1.0\n2.184637 7.961791 0.000000\n-2.184637 7.961791 0.000000\n0.000000 3.127434 6.676422\nTe I\n1 4\ndirect\n0.000000 0.000000 0.000000 Te\n0.123550 0.123550 0.194279 I\n0.618230 0.618230 0.711665 I\n0.876450 0.876450 0.805721 I\n0.381770 0.381770 0.288335 I\n",
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{
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"structure_string": "Na12 Al4 Te12\n1.0\n7.835413 0.000000 0.000000\n0.000000 8.128633 0.000000\n0.000000 8.054943 14.193687\nNa Al Te\n12 4 12\ndirect\n0.020084 0.946317 0.278648 Na\n0.520084 0.053683 0.221352 Na\n0.979916 0.053683 0.721352 Na\n0.479916 0.946317 0.778648 Na\n0.002542 0.723414 0.103982 Na\n0.502542 0.276586 0.396018 Na\n0.997458 0.276586 0.896018 Na\n0.497458 0.723414 0.603982 Na\n0.000872 0.317423 0.398330 Na\n0.500872 0.682577 0.101670 Na\n0.999128 0.682577 0.601670 Na\n0.499128 0.317423 0.898330 Na\n0.640538 0.664573 0.418142 Al\n0.140538 0.335427 0.081858 Al\n0.359462 0.335427 0.581858 Al\n0.859462 0.664573 0.918142 Al\n0.797216 0.342535 0.074849 Te\n0.297216 0.657465 0.425151 Te\n0.202784 0.657465 0.925151 Te\n0.702784 0.342535 0.574849 Te\n0.243925 0.344411 0.231207 Te\n0.743925 0.655589 0.268793 Te\n0.756075 0.655589 0.768793 Te\n0.256075 0.344411 0.731207 Te\n0.759291 0.954994 0.426284 Te\n0.259291 0.045006 0.073716 Te\n0.240709 0.045006 0.573716 Te\n0.740709 0.954994 0.926284 Te\n",
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{
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{
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"structure_string": "U4 Cu4 As6 O2\n1.0\n3.908724 0.000000 0.000000\n0.000000 3.908724 0.000000\n0.000000 0.000000 17.982605\nU Cu As O\n4 4 6 2\ndirect\n0.500000 0.000000 0.625750 U\n0.500000 0.000000 0.070212 U\n0.000000 0.500000 0.929788 U\n0.000000 0.500000 0.374250 U\n0.000000 0.000000 0.768938 Cu\n0.500000 0.500000 0.768938 Cu\n0.000000 0.000000 0.231062 Cu\n0.500000 0.500000 0.231062 Cu\n0.000000 0.500000 0.148586 As\n0.000000 0.500000 0.676998 As\n0.500000 0.000000 0.323002 As\n0.500000 0.000000 0.851414 As\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.500000 As\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "As-Cu-O-U",
"density": 10.201280266061298,
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"formula_full": "U4 Cu4 As6 O2",
"formula_reduced": "U2Cu2As3O",
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"updated_at": "2021-11-28T01:35:14.403000Z",
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},
{
"id": "mp-1202311",
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"structure_string": "In4 Si8 H76 C28 Br8\n1.0\n9.885653 0.000000 0.000000\n2.037705 14.021619 0.000000\n2.871189 6.363344 12.838605\nIn Si H C Br\n4 8 76 28 8\ndirect\n0.054378 0.842091 0.616496 In\n0.945622 0.157909 0.383504 In\n0.903624 0.664673 0.940255 In\n0.096376 0.335327 0.059745 In\n0.168036 0.700261 0.481060 Si\n0.831964 0.299739 0.518940 Si\n0.394087 0.749885 0.589340 Si\n0.605913 0.250115 0.410660 Si\n0.588114 0.755854 0.015913 Si\n0.411886 0.244146 0.984087 Si\n0.850756 0.776056 0.112030 Si\n0.149244 0.223944 0.887970 Si\n0.180785 0.656095 0.662171 H\n0.819215 0.343905 0.337829 H\n0.145199 0.804769 0.294733 H\n0.854801 0.195231 0.705267 H\n0.084871 0.883632 0.361665 H\n0.915129 0.116368 0.638335 H\n0.265615 0.861690 0.327835 H\n0.734385 0.138310 0.672165 H\n0.985165 0.574346 0.598747 H\n0.014835 0.425654 0.401253 H\n0.908126 0.699789 0.518428 H\n0.091874 0.300211 0.481572 H\n0.983797 0.610979 0.465014 H\n0.016203 0.389021 0.534986 H\n0.300279 0.523042 0.528118 H\n0.699721 0.476958 0.471882 H\n0.270139 0.585741 0.396740 H\n0.729861 0.414259 0.603260 H\n0.404605 0.627212 0.432595 H\n0.595395 0.372788 0.567405 H\n0.352448 0.776110 0.751574 H\n0.647552 0.223890 0.248426 H\n0.516220 0.817315 0.675556 H\n0.483780 0.182685 0.324444 H\n0.365216 0.901178 0.638531 H\n0.634784 0.098822 0.361469 H\n0.463875 0.578016 0.733441 H\n0.536125 0.421984 0.266559 H\n0.466189 0.560306 0.619906 H\n0.533811 0.439694 0.380094 H\n0.600830 0.625763 0.628187 H\n0.399170 0.374237 0.371813 H\n0.496272 0.791242 0.404537 H\n0.503728 0.208758 0.595463 H\n0.433113 0.909860 0.416835 H\n0.566887 0.090140 0.583165 H\n0.590898 0.842902 0.461228 H\n0.409102 0.157098 0.538772 H\n0.752459 0.624316 0.120175 H\n0.247541 0.375684 0.879825 H\n0.399973 0.669903 0.999044 H\n0.600027 0.330097 0.000956 H\n0.559600 0.637748 0.936047 H\n0.440400 0.362252 0.063953 H\n0.518554 0.571670 0.074205 H\n0.481446 0.428330 0.925795 H\n0.364996 0.805198 0.097009 H\n0.635004 0.194802 0.902991 H\n0.463771 0.716195 0.195533 H\n0.536229 0.283805 0.804467 H\n0.499868 0.853249 0.125999 H\n0.500132 0.146751 0.874001 H\n0.657642 0.865369 0.824951 H\n0.342358 0.134631 0.175049 H\n0.488705 0.904579 0.868635 H\n0.511295 0.095421 0.131365 H\n0.635518 0.945416 0.892202 H\n0.364482 0.054584 0.107798 H\n0.068524 0.657530 0.132355 H\n0.931476 0.342470 0.867645 H\n0.098597 0.785948 0.027244 H\n0.901403 0.214052 0.972756 H\n0.081211 0.767065 0.157770 H\n0.918789 0.232935 0.842230 H\n0.879701 0.962933 0.071301 H\n0.120299 0.037067 0.928699 H\n0.852006 0.954470 0.958647 H\n0.147994 0.045530 0.041353 H\n0.710121 0.949506 0.056691 H\n0.289879 0.050494 0.943309 H\n0.807081 0.777479 0.284430 H\n0.192919 0.222521 0.715570 H\n0.662486 0.729002 0.267022 H\n0.337514 0.270998 0.732978 H\n0.815391 0.645082 0.299664 H\n0.184609 0.354918 0.700336 H\n0.208558 0.727518 0.588272 C\n0.791442 0.272482 0.411728 C\n0.166027 0.824361 0.354975 C\n0.833973 0.175639 0.645025 C\n0.994776 0.641147 0.520191 C\n0.005224 0.358853 0.479809 C\n0.299182 0.599722 0.458260 C\n0.700818 0.400278 0.541740 C\n0.406072 0.817732 0.671631 C\n0.593928 0.182268 0.328369 C\n0.488925 0.615144 0.648216 C\n0.511075 0.384856 0.351784 C\n0.486246 0.830948 0.455039 C\n0.513754 0.169052 0.544961 C\n0.766619 0.705539 0.056084 C\n0.233381 0.294461 0.943916 C\n0.510307 0.648633 0.005125 C\n0.489693 0.351367 0.994875 C\n0.469654 0.785472 0.118975 C\n0.530346 0.214528 0.881025 C\n0.593883 0.879454 0.888607 C\n0.406117 0.120546 0.111393 C\n0.042680 0.743207 0.106194 C\n0.957320 0.256793 0.893806 C\n0.819788 0.924663 0.043041 C\n0.180212 0.075337 0.956959 C\n0.775832 0.727008 0.254049 C\n0.224168 0.272992 0.745951 C\n0.836202 0.943132 0.523518 Br\n0.163798 0.056868 0.476482 Br\n0.023048 0.874567 0.782727 Br\n0.976952 0.125433 0.217273 Br\n0.844056 0.667510 0.772637 Br\n0.155944 0.332490 0.227363 Br\n0.155494 0.577463 0.939744 Br\n0.844506 0.422537 0.060256 Br\n",
"nsites": 124,
"nelements": 5,
"elements": [
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"Si",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-H-In-Si",
"density": 1.6199448579369196,
"density_atomic": 0.06967874560322015,
"volume": 1779.5957565899323,
"volume_molar": 8.642722695228443,
"formula_full": "In4 Si8 H76 C28 Br8",
"formula_reduced": "InSi2H19C7Br2",
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"energy": -619.6694942400001,
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"updated_at": "2021-11-28T01:35:15.169000Z",
"spacegroup": 2
},
{
"id": "mp-725997",
"created_at": "2022-09-04T14:41:13.554992Z",
"structure_string": "Cd2 P2 N2 O10\n1.0\n5.536848 0.000000 0.000000\n0.000000 6.130738 0.000000\n0.000000 0.000000 7.434875\nCd P N O\n2 2 2 10\ndirect\n0.458449 0.500000 0.017509 Cd\n0.958449 0.000000 0.982491 Cd\n0.911111 0.500000 0.788477 P\n0.411111 0.000000 0.211523 P\n0.157844 0.000000 0.522092 N\n0.657844 0.500000 0.477908 N\n0.775364 0.701670 0.862483 O\n0.775364 0.298330 0.862483 O\n0.275364 0.798330 0.137517 O\n0.275364 0.201670 0.137517 O\n0.182054 0.500000 0.804663 O\n0.682054 0.000000 0.195337 O\n0.189313 0.000000 0.681055 O\n0.689313 0.500000 0.318945 O\n0.892499 0.500000 0.563800 O\n0.392499 0.000000 0.436200 O\n",
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],
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"volume": 252.3765674449272,
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"formula_full": "Cd2 P2 N2 O10",
"formula_reduced": "CdPNO5",
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"energy": -105.67157701,
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"updated_at": "2021-11-28T01:35:17.455000Z",
"spacegroup": 31
}
]
}