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{
"id": "mp-653758",
"created_at": "2022-09-04T14:43:07.793081Z",
"structure_string": "Ru16 S32 Cl104\n1.0\n15.581078 0.000000 0.000000\n0.000000 9.178952 0.000000\n0.000000 3.664533 33.769158\nRu S Cl\n16 32 104\ndirect\n0.720886 0.882576 0.504261 Ru\n0.563895 0.017404 0.231740 Ru\n0.786238 0.584984 0.919195 Ru\n0.942978 0.145791 0.752035 Ru\n0.936105 0.517404 0.731740 Ru\n0.213762 0.415016 0.080805 Ru\n0.436105 0.982596 0.768260 Ru\n0.279114 0.117424 0.495739 Ru\n0.063895 0.482596 0.268260 Ru\n0.442978 0.354209 0.747965 Ru\n0.286238 0.915016 0.580805 Ru\n0.557022 0.645791 0.252035 Ru\n0.220886 0.617424 0.995739 Ru\n0.057022 0.854209 0.247965 Ru\n0.713762 0.084984 0.419195 Ru\n0.779114 0.382576 0.004261 Ru\n0.872440 0.006467 0.800503 S\n0.627560 0.506467 0.300503 S\n0.213777 0.507539 0.938715 S\n0.609220 0.728810 0.519955 S\n0.451479 0.121190 0.892246 S\n0.534524 0.853602 0.289665 S\n0.057440 0.014854 0.763189 S\n0.548521 0.878810 0.107754 S\n0.786223 0.492461 0.061285 S\n0.557440 0.485146 0.736811 S\n0.795550 0.114276 0.364675 S\n0.109220 0.771190 0.980045 S\n0.127560 0.993533 0.199497 S\n0.372440 0.493533 0.699497 S\n0.204450 0.885724 0.635325 S\n0.048521 0.621190 0.392246 S\n0.890780 0.228810 0.019955 S\n0.704450 0.614276 0.864675 S\n0.818097 0.721280 0.531109 S\n0.034524 0.646398 0.210335 S\n0.681903 0.221280 0.031109 S\n0.465476 0.146398 0.710335 S\n0.295550 0.385724 0.135325 S\n0.713777 0.992461 0.561285 S\n0.965476 0.353602 0.789665 S\n0.318097 0.778720 0.968891 S\n0.286223 0.007539 0.438715 S\n0.181903 0.278720 0.468891 S\n0.951479 0.378810 0.607754 S\n0.942560 0.985146 0.236811 S\n0.442560 0.514854 0.263189 S\n0.390780 0.271190 0.480045 S\n0.715180 0.338689 0.414759 Cl\n0.114512 0.898363 0.146891 Cl\n0.100681 0.385385 0.332194 Cl\n0.409519 0.863022 0.306664 Cl\n0.612888 0.519989 0.201855 Cl\n0.054965 0.788060 0.426591 Cl\n0.076285 0.860320 0.622701 Cl\n0.768639 0.324711 0.934938 Cl\n0.899319 0.614615 0.667806 Cl\n0.890683 0.778213 0.046896 Cl\n0.127971 0.894574 0.925904 Cl\n0.476745 0.827232 0.203552 Cl\n0.390683 0.721787 0.453104 Cl\n0.324940 0.168774 0.766491 Cl\n0.784663 0.873203 0.606945 Cl\n0.066510 0.897055 0.817702 Cl\n0.593279 0.962102 0.586821 Cl\n0.344605 0.837493 0.738040 Cl\n0.887112 0.019989 0.701855 Cl\n0.058526 0.188640 0.470772 Cl\n0.023255 0.327232 0.703552 Cl\n0.627971 0.605426 0.574096 Cl\n0.898626 0.566839 0.875066 Cl\n0.215337 0.126797 0.393055 Cl\n0.390603 0.433039 0.516796 Cl\n0.182441 0.918593 0.526234 Cl\n0.573502 0.050017 0.897981 Cl\n0.675060 0.831226 0.233509 Cl\n0.609397 0.566961 0.483204 Cl\n0.945035 0.211940 0.573409 Cl\n0.655395 0.162507 0.261960 Cl\n0.844605 0.662507 0.761960 Cl\n0.423715 0.360320 0.122701 Cl\n0.757313 0.528225 0.292352 Cl\n0.885488 0.101637 0.853109 Cl\n0.609317 0.278213 0.546896 Cl\n0.836875 0.553446 0.496274 Cl\n0.242687 0.471775 0.707648 Cl\n0.215180 0.161311 0.085241 Cl\n0.682441 0.581407 0.973766 Cl\n0.523255 0.172768 0.796448 Cl\n0.109317 0.221787 0.953104 Cl\n0.923715 0.139680 0.377299 Cl\n0.284820 0.661311 0.585241 Cl\n0.268639 0.175289 0.565062 Cl\n0.906721 0.462102 0.086821 Cl\n0.231361 0.675289 0.065062 Cl\n0.155395 0.337493 0.238040 Cl\n0.715337 0.373203 0.106945 Cl\n0.049197 0.671436 0.736676 Cl\n0.433490 0.397055 0.317702 Cl\n0.614512 0.601637 0.353109 Cl\n0.817559 0.081407 0.473766 Cl\n0.600681 0.114615 0.167806 Cl\n0.549197 0.828564 0.763324 Cl\n0.317559 0.418593 0.026234 Cl\n0.950803 0.328564 0.263324 Cl\n0.073502 0.449983 0.602019 Cl\n0.872029 0.105426 0.074096 Cl\n0.742687 0.028225 0.792352 Cl\n0.284663 0.626797 0.893055 Cl\n0.426498 0.949983 0.102019 Cl\n0.385488 0.398363 0.646891 Cl\n0.257313 0.971775 0.207648 Cl\n0.175060 0.668774 0.266491 Cl\n0.399319 0.885385 0.832194 Cl\n0.784820 0.838689 0.914759 Cl\n0.611143 0.055278 0.473965 Cl\n0.388857 0.944722 0.526035 Cl\n0.387112 0.480011 0.798145 Cl\n0.699880 0.420663 0.838680 Cl\n0.101374 0.433161 0.124934 Cl\n0.566510 0.602945 0.682298 Cl\n0.163125 0.446554 0.503726 Cl\n0.890603 0.066961 0.983204 Cl\n0.450803 0.171436 0.236676 Cl\n0.590481 0.136978 0.693336 Cl\n0.199880 0.079337 0.661320 Cl\n0.445035 0.288060 0.926591 Cl\n0.406721 0.037898 0.413179 Cl\n0.976745 0.672768 0.296448 Cl\n0.909519 0.636978 0.193336 Cl\n0.398626 0.933161 0.624934 Cl\n0.112888 0.980011 0.298145 Cl\n0.601374 0.066839 0.375066 Cl\n0.941474 0.811360 0.529228 Cl\n0.336875 0.946554 0.003726 Cl\n0.888857 0.555278 0.973965 Cl\n0.933490 0.102945 0.182298 Cl\n0.731361 0.824711 0.434938 Cl\n0.558526 0.311360 0.029228 Cl\n0.663125 0.053446 0.996274 Cl\n0.926498 0.550017 0.397981 Cl\n0.372029 0.394574 0.425904 Cl\n0.576285 0.639680 0.877299 Cl\n0.824940 0.331226 0.733509 Cl\n0.111143 0.444722 0.026035 Cl\n0.554965 0.711940 0.073409 Cl\n0.441474 0.688640 0.970772 Cl\n0.090481 0.363022 0.806664 Cl\n0.093279 0.537898 0.913179 Cl\n0.300120 0.579337 0.161320 Cl\n0.109397 0.933039 0.016796 Cl\n0.800120 0.920663 0.338680 Cl\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ru",
"S",
"Cl"
],
"chemical_system": "Cl-Ru-S",
"density": 2.176523599159075,
"density_atomic": 0.0314726096579657,
"volume": 4829.596326834272,
"volume_molar": 19.134545325115102,
"formula_full": "Ru16 S32 Cl104",
"formula_reduced": "Ru2S4Cl13",
"formula_anonymous": "A2B4C13",
"energy": -578.63103198,
"energy_per_atom": -3.806783105131579,
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"band_gap": 0.0005,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.278000Z",
"spacegroup": 14
},
{
"id": "mp-1207281",
"created_at": "2022-09-04T14:45:53.069368Z",
"structure_string": "Na1 Sm3 S6\n1.0\n6.617005 -8.156379 0.000000\n6.617005 8.156379 0.000000\n0.000000 0.000000 44.776019\nNa Sm S\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Sm\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.000000 Sm\n0.000000 0.000000 0.231201 S\n0.000000 0.000000 0.768799 S\n0.259193 0.972949 0.000000 S\n0.740807 0.027051 0.000000 S\n0.972949 0.259193 0.000000 S\n0.027051 0.740807 0.000000 S\n",
"nsites": 10,
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"elements": [
"Na",
"Sm",
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],
"chemical_system": "Na-S-Sm",
"density": 0.22897533413322393,
"density_atomic": 0.002069024653482881,
"volume": 4833.19518845102,
"volume_molar": 291.0618174540677,
"formula_full": "Na1 Sm3 S6",
"formula_reduced": "Na(SmS2)3",
"formula_anonymous": "AB3C6",
"energy": -32.54047126,
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"updated_at": "2021-11-28T01:37:10.428000Z",
"spacegroup": 65
},
{
"id": "mp-583476",
"created_at": "2022-09-04T14:44:23.961170Z",
"structure_string": "Nb28 S8 I76\n1.0\n13.160227 0.023731 0.000000\n-1.027689 16.180814 0.000000\n0.000000 0.000000 22.704858\nNb S I\n28 8 76\ndirect\n0.627483 0.233607 0.910362 Nb\n0.655052 0.218216 0.504258 Nb\n0.753627 0.697719 0.886900 Nb\n0.246373 0.802281 0.386900 Nb\n0.246373 0.302281 0.113100 Nb\n0.372517 0.766393 0.089638 Nb\n0.131307 0.283426 0.008564 Nb\n0.372517 0.266393 0.410362 Nb\n0.655052 0.718216 0.995742 Nb\n0.841153 0.733962 0.585260 Nb\n0.841153 0.233962 0.914740 Nb\n0.258809 0.924994 0.790150 Nb\n0.131307 0.783426 0.491436 Nb\n0.738872 0.207924 0.806653 Nb\n0.261128 0.792076 0.193347 Nb\n0.261128 0.292076 0.306653 Nb\n0.738872 0.707924 0.693347 Nb\n0.158847 0.266038 0.414740 Nb\n0.741191 0.075006 0.209850 Nb\n0.868693 0.216574 0.508564 Nb\n0.868693 0.716574 0.991436 Nb\n0.258809 0.424994 0.709850 Nb\n0.753627 0.197719 0.613100 Nb\n0.344948 0.781784 0.495742 Nb\n0.158847 0.766038 0.085260 Nb\n0.627483 0.733607 0.589638 Nb\n0.741191 0.575006 0.290150 Nb\n0.344948 0.281784 0.004258 Nb\n0.768282 0.822075 0.947437 S\n0.255148 0.163839 0.363410 S\n0.231718 0.177925 0.052563 S\n0.768282 0.322075 0.552563 S\n0.231718 0.677925 0.447437 S\n0.744852 0.836161 0.636590 S\n0.744852 0.336161 0.863410 S\n0.255148 0.663839 0.136590 S\n0.265383 0.419742 0.213247 I\n0.235605 0.260957 0.712232 I\n0.193197 0.497182 0.612572 I\n0.489393 0.626489 0.063357 I\n0.455925 0.641434 0.527767 I\n0.757933 0.318183 0.706808 I\n0.193197 0.997182 0.887428 I\n0.025761 0.124856 0.445120 I\n0.510607 0.873511 0.563357 I\n0.974239 0.375144 0.945120 I\n0.265383 0.919742 0.286753 I\n0.252740 0.934247 0.472001 I\n0.025761 0.624856 0.054880 I\n0.522647 0.200409 0.802820 I\n0.967142 0.680407 0.883971 I\n0.953501 0.197029 0.812282 I\n0.544075 0.358566 0.472233 I\n0.728939 0.746469 0.479200 I\n0.462449 0.812879 0.392290 I\n0.551419 0.578160 0.338611 I\n0.462449 0.312879 0.107710 I\n0.723263 0.081178 0.894786 I\n0.242067 0.181817 0.206808 I\n0.271061 0.253531 0.520800 I\n0.074606 0.442428 0.761781 I\n0.764395 0.239043 0.212232 I\n0.032858 0.819593 0.383971 I\n0.537551 0.187121 0.607710 I\n0.252740 0.434247 0.027999 I\n0.925394 0.057572 0.261781 I\n0.992192 0.644376 0.516528 I\n0.728939 0.246469 0.020800 I\n0.477353 0.799591 0.197180 I\n0.448581 0.921840 0.838611 I\n0.806803 0.502818 0.387428 I\n0.544075 0.858566 0.027767 I\n0.653712 0.495667 0.197009 I\n0.522647 0.700409 0.697180 I\n0.032858 0.319593 0.116029 I\n0.510607 0.373511 0.936643 I\n0.953501 0.697029 0.687718 I\n0.235605 0.760957 0.787768 I\n0.455925 0.141434 0.972233 I\n0.974239 0.875144 0.554880 I\n0.925394 0.557572 0.238219 I\n0.489393 0.126489 0.436643 I\n0.230951 0.774140 0.601716 I\n0.346288 0.004333 0.697009 I\n0.764395 0.739043 0.287768 I\n0.967142 0.180407 0.616029 I\n0.007808 0.355624 0.483472 I\n0.074606 0.942428 0.738219 I\n0.734617 0.080258 0.713247 I\n0.769049 0.225860 0.398284 I\n0.007808 0.855624 0.016528 I\n0.230951 0.274140 0.898284 I\n0.046499 0.802971 0.187718 I\n0.747260 0.565753 0.972001 I\n0.276737 0.418822 0.394786 I\n0.271061 0.753531 0.979200 I\n0.242067 0.681817 0.293192 I\n0.806803 0.002818 0.112572 I\n0.734617 0.580258 0.786753 I\n0.992192 0.144376 0.983472 I\n0.448581 0.421840 0.661389 I\n0.769049 0.725860 0.101716 I\n0.537551 0.687121 0.892290 I\n0.477353 0.299591 0.302820 I\n0.551419 0.078160 0.161389 I\n0.346288 0.504333 0.802991 I\n0.723263 0.581178 0.605214 I\n0.747260 0.065753 0.527999 I\n0.046499 0.302971 0.312282 I\n0.276737 0.918822 0.105214 I\n0.653712 0.995667 0.302991 I\n0.757933 0.818183 0.793192 I\n",
"nsites": 112,
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"elements": [
"Nb",
"S",
"I"
],
"chemical_system": "I-Nb-S",
"density": 4.293569471206624,
"density_atomic": 0.023162516951075084,
"volume": 4835.398512025764,
"volume_molar": 25.999509348315808,
"formula_full": "Nb28 S8 I76",
"formula_reduced": "Nb7S2I19",
"formula_anonymous": "A2B7C19",
"energy": -531.86234637,
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"updated_at": "2021-11-28T01:36:34.600000Z",
"spacegroup": 14
},
{
"id": "mp-1208704",
"created_at": "2022-09-04T14:42:05.916085Z",
"structure_string": "Tb2 Zn1 Sn3\n1.0\n10.336248 0.000000 0.000000\n0.000000 10.336248 0.000000\n0.000000 0.000000 45.322748\nTb Zn Sn\n2 1 3\ndirect\n0.500000 0.500000 0.250147 Tb\n0.500000 0.500000 0.749853 Tb\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.685047 Sn\n0.500000 0.500000 0.314953 Sn\n",
"nsites": 6,
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"elements": [
"Tb",
"Zn",
"Sn"
],
"chemical_system": "Sn-Tb-Zn",
"density": 0.2535598101856546,
"density_atomic": 0.0012391080388687453,
"volume": 4842.192780443708,
"volume_molar": 486.0061085147965,
"formula_full": "Tb2 Zn1 Sn3",
"formula_reduced": "Tb2ZnSn3",
"formula_anonymous": "AB2C3",
"energy": -8.21484536,
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"updated_at": "2021-11-28T01:35:33.893000Z",
"spacegroup": 123
},
{
"id": "mp-1197409",
"created_at": "2022-09-04T14:47:20.548105Z",
"structure_string": "Ga8 Si24 H276 C110 S8\n1.0\n11.040693 6.374340 11.480218\n-11.040690 6.374348 11.480210\n0.000008 -12.748690 11.480215\nGa Si H C S\n8 24 276 110 8\ndirect\n0.291927 0.128062 0.267725 Ga\n0.128076 0.267724 0.291912 Ga\n0.267737 0.291913 0.128063 Ga\n0.708073 0.871938 0.732275 Ga\n0.871924 0.732276 0.708088 Ga\n0.732263 0.708087 0.871937 Ga\n0.309200 0.309184 0.309186 Ga\n0.690800 0.690816 0.690814 Ga\n0.450242 0.987158 0.271788 Si\n0.987161 0.271787 0.450240 Si\n0.271788 0.450241 0.987159 Si\n0.549758 0.012842 0.728212 Si\n0.012839 0.728213 0.549760 Si\n0.728212 0.549759 0.012841 Si\n0.294928 0.958118 0.392711 Si\n0.958120 0.392710 0.294927 Si\n0.392712 0.294928 0.958117 Si\n0.705072 0.041882 0.607289 Si\n0.041880 0.607290 0.705073 Si\n0.607288 0.705072 0.041883 Si\n0.299787 0.953873 0.209587 Si\n0.953875 0.209586 0.299786 Si\n0.209588 0.299786 0.953874 Si\n0.700213 0.046127 0.790413 Si\n0.046125 0.790414 0.700214 Si\n0.790412 0.700214 0.046126 Si\n0.419264 0.451022 0.295839 Si\n0.451027 0.295839 0.419261 Si\n0.295844 0.419258 0.451020 Si\n0.580736 0.548978 0.704161 Si\n0.548973 0.704161 0.580739 Si\n0.704156 0.580742 0.548980 Si\n0.479202 0.965269 0.126908 H\n0.965269 0.126908 0.479202 H\n0.126908 0.479202 0.965269 H\n0.520798 0.034731 0.873092 H\n0.034731 0.873092 0.520798 H\n0.873092 0.520798 0.034731 H\n0.484393 0.065786 0.137026 H\n0.065786 0.137025 0.484393 H\n0.137026 0.484393 0.065786 H\n0.515607 0.934214 0.862974 H\n0.934214 0.862975 0.515607 H\n0.862974 0.515607 0.934214 H\n0.562619 0.987895 0.162104 H\n0.987895 0.162104 0.562619 H\n0.162104 0.562619 0.987895 H\n0.437381 0.012105 0.837896 H\n0.012105 0.837896 0.437381 H\n0.837896 0.437381 0.012105 H\n0.476134 0.048278 0.386772 H\n0.048278 0.386771 0.476133 H\n0.386771 0.476134 0.048277 H\n0.523866 0.951722 0.613228 H\n0.951722 0.613229 0.523867 H\n0.613229 0.523866 0.951723 H\n0.560744 0.035339 0.312116 H\n0.035339 0.312116 0.560744 H\n0.312116 0.560744 0.035339 H\n0.439256 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S\n0.770077 0.794727 0.624873 S\n0.794710 0.624874 0.770094 S\n0.624860 0.770093 0.794727 S\n",
"nsites": 426,
"nelements": 5,
"elements": [
"Ga",
"Si",
"H",
"C",
"S"
],
"chemical_system": "C-Ga-H-S-Si",
"density": 1.0576806732473845,
"density_atomic": 0.08787726561304585,
"volume": 4847.670179860012,
"volume_molar": 6.8528995730449545,
"formula_full": "Ga8 Si24 H276 C110 S8",
"formula_reduced": "Ga4Si12H138C55S4",
"formula_anonymous": "A4B4C12D55E138",
"energy": -2227.69903371,
"energy_per_atom": -5.22934045471831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2223.67503371,
"band_gap": 3.7169,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.230000Z",
"spacegroup": 148
},
{
"id": "mp-1210452",
"created_at": "2022-09-04T14:42:13.919220Z",
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Cl\n0.671808 0.079336 0.430620 Cl\n0.328192 0.079336 0.569380 Cl\n0.328192 0.920664 0.430620 Cl\n",
"nsites": 160,
"nelements": 2,
"elements": [
"S",
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],
"chemical_system": "Cl-S",
"density": 1.9029359790287368,
"density_atomic": 0.032953606074810654,
"volume": 4855.31081596263,
"volume_molar": 18.274603229548383,
"formula_full": "S32 Cl128",
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"band_gap": 2.646,
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"updated_at": "2021-11-28T01:35:42.236000Z",
"spacegroup": 218
},
{
"id": "mp-6407",
"created_at": "2022-09-04T14:42:14.222429Z",
"structure_string": "Sb32 Te16 Se32 F160\n1.0\n15.609494 0.000000 0.000000\n0.000000 17.590370 0.000000\n0.000000 0.000000 17.694928\nF Se Sb Te\n160 32 32 16\ndirect\n0.223984 0.965615 0.404110 F\n0.723984 0.534385 0.595890 F\n0.776016 0.465615 0.095890 F\n0.276016 0.034385 0.904110 F\n0.776016 0.034385 0.595890 F\n0.276016 0.465615 0.404110 F\n0.223984 0.534385 0.904110 F\n0.723984 0.965615 0.095890 F\n0.234896 0.971075 0.182132 F\n0.734896 0.528925 0.817868 F\n0.765104 0.471075 0.317868 F\n0.265104 0.028925 0.682132 F\n0.765104 0.028925 0.817868 F\n0.265104 0.471075 0.182132 F\n0.234896 0.528925 0.682132 F\n0.734896 0.971075 0.317868 F\n0.249097 0.861741 0.290280 F\n0.749097 0.638259 0.709720 F\n0.750903 0.361741 0.209720 F\n0.250903 0.138259 0.790280 F\n0.750903 0.138259 0.709720 F\n0.250903 0.361741 0.290280 F\n0.249097 0.638259 0.790280 F\n0.749097 0.861741 0.209720 F\n0.348638 0.987784 0.293686 F\n0.848638 0.512216 0.706314 F\n0.651362 0.487784 0.206314 F\n0.151362 0.012216 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Se\n0.227996 0.968368 0.296705 Sb\n0.727996 0.531632 0.703295 Sb\n0.772004 0.468368 0.203295 Sb\n0.272004 0.031632 0.796705 Sb\n0.772004 0.031632 0.703295 Sb\n0.272004 0.468368 0.296705 Sb\n0.227996 0.531632 0.796705 Sb\n0.727996 0.968368 0.203295 Sb\n0.243222 0.049757 0.083447 Sb\n0.743222 0.450243 0.916553 Sb\n0.756778 0.549757 0.416553 Sb\n0.256778 0.950243 0.583447 Sb\n0.756778 0.950243 0.916553 Sb\n0.256778 0.549757 0.083447 Sb\n0.243222 0.450243 0.583447 Sb\n0.743222 0.049757 0.416553 Sb\n0.262526 0.274492 0.031098 Sb\n0.762526 0.225508 0.968902 Sb\n0.737474 0.774492 0.468902 Sb\n0.237474 0.725508 0.531098 Sb\n0.737474 0.725508 0.968902 Sb\n0.237474 0.774492 0.031098 Sb\n0.262526 0.225508 0.531098 Sb\n0.762526 0.274492 0.468902 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.994646 0.122199 0.254299 Te\n0.494646 0.377801 0.745701 Te\n0.005354 0.622199 0.245701 Te\n0.505354 0.877801 0.754299 Te\n0.005354 0.877801 0.745701 Te\n0.505354 0.622199 0.254299 Te\n0.994646 0.377801 0.754299 Te\n0.494646 0.122199 0.245701 Te\n0.992696 0.226139 0.128339 Te\n0.492696 0.273861 0.871661 Te\n0.007304 0.726139 0.371661 Te\n0.507304 0.773861 0.628339 Te\n0.007304 0.773861 0.871661 Te\n0.507304 0.726139 0.128339 Te\n0.992696 0.273861 0.628339 Te\n0.492696 0.226139 0.371661 Te\n",
"nsites": 240,
"nelements": 4,
"elements": [
"F",
"Se",
"Sb",
"Te"
],
"chemical_system": "F-Sb-Se-Te",
"density": 3.931876666701004,
"density_atomic": 0.04939678027204472,
"volume": 4858.616263615545,
"volume_molar": 12.191362932632535,
"formula_full": "Sb32 Te16 Se32 F160",
"formula_reduced": "Sb2Te(SeF5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1138.16030747,
"energy_per_atom": -4.742334614458333,
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"band_gap": 1.7622000000000002,
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"total_magnetization": 2.16e-05,
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"updated_at": "2021-11-28T01:35:37.370000Z",
"spacegroup": 61
},
{
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F\n0.040970 0.378262 0.907182 F\n0.459030 0.378262 0.407182 F\n0.040970 0.121738 0.407182 F\n0.459030 0.121738 0.907182 F\n",
"nsites": 228,
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"formula_full": "Ca8 As16 Xe36 F168",
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},
{
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"structure_string": "Ce18 Se36\n1.0\n0.000000 -0.000000 -12.628151\n-20.130685 0.127810 -6.314076\n-5.797560 19.278204 -6.314076\nCe Se\n18 36\ndirect\n0.531414 0.473644 0.878238 Ce\n0.116704 0.878238 0.473644 Ce\n0.468586 0.121762 0.526356 Ce\n0.883296 0.526356 0.121762 Ce\n0.468586 0.526356 0.121762 Ce\n0.883296 0.121762 0.526356 Ce\n0.531414 0.878238 0.473644 Ce\n0.116704 0.473644 0.878238 Ce\n0.563162 0.729561 0.729561 Ce\n0.977716 0.729561 0.729561 Ce\n0.436838 0.270439 0.270439 Ce\n0.022284 0.270439 0.270439 Ce\n0.082792 0.714572 0.119843 Ce\n0.082792 0.119843 0.714572 Ce\n0.917208 0.880157 0.285428 Ce\n0.917208 0.285428 0.880157 Ce\n0.152078 0.847922 0.847922 Ce\n0.847922 0.152078 0.152078 Ce\n0.747962 0.752038 0.752038 Se\n0.252038 0.247962 0.247962 Se\n0.000000 0.779029 0.220971 Se\n1.000000 0.220971 0.779029 Se\n0.103338 0.804270 0.989054 Se\n0.103338 0.989054 0.804270 Se\n0.896662 0.010946 0.195730 Se\n0.896662 0.195730 0.010946 Se\n0.500000 0.500000 -0.000000 Se\n-0.000000 0.000000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n-0.000000 0.500000 -0.000000 Se\n0.375352 0.799407 0.799407 Se\n0.025833 0.799407 0.799407 Se\n0.624648 0.200593 0.200593 Se\n0.974167 0.200593 0.200593 Se\n0.656715 0.558894 0.127675 Se\n0.656715 0.127675 0.558894 Se\n0.343285 0.872325 0.441106 Se\n0.343285 0.441106 0.872325 Se\n0.287993 0.632280 0.139683 Se\n0.940045 0.139683 0.632280 Se\n0.712007 0.860317 0.367720 Se\n0.059955 0.367720 0.860317 Se\n0.712007 0.367720 0.860317 Se\n0.059955 0.860317 0.367720 Se\n0.287993 0.139683 0.632280 Se\n0.940045 0.632280 0.139683 Se\n0.557838 0.592747 0.774843 Se\n0.074572 0.774843 0.592747 Se\n0.442162 0.225157 0.407253 Se\n0.925428 0.407253 0.225157 Se\n0.442162 0.407253 0.225157 Se\n0.925428 0.225157 0.407253 Se\n0.557838 0.774843 0.592747 Se\n0.074572 0.592747 0.774843 Se\n",
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],
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"volume": 4891.419148680214,
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"formula_full": "Ce18 Se36",
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},
{
"id": "mp-1207230",
"created_at": "2022-09-04T14:43:04.258253Z",
"structure_string": "Mg1 Br6\n1.0\n5.533107 -8.439012 0.000000\n5.533107 8.439012 0.000000\n0.000000 0.000000 52.555475\nMg Br\n1 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.249998 Br\n0.000000 0.000000 0.750002 Br\n0.253143 0.010350 0.000000 Br\n0.746857 0.989650 0.000000 Br\n0.010350 0.253143 0.000000 Br\n0.989650 0.746857 0.000000 Br\n",
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],
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"density": 0.17042661461676434,
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"volume": 4908.046113339103,
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"formula_full": "Mg1 Br6",
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"updated_at": "2021-11-28T01:35:55.341000Z",
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}
]
}