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{
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{
"id": "mp-1217184",
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"structure_string": "Y19 Mg97\n1.0\n-5.626640 -5.590796 5.590796\n-5.626640 5.590796 -5.590796\n-0.000000 -22.707728 -22.707728\nY Mg\n19 97\ndirect\n0.122147 0.501129 0.249960 Y\n0.622107 0.001619 0.500000 Y\n0.122147 0.501129 0.750040 Y\n0.624579 0.001139 -0.000000 Y\n0.501129 0.122147 0.249960 Y\n0.001619 0.622107 0.500000 Y\n0.501129 0.122147 0.750040 Y\n0.001139 0.624579 0.000000 Y\n0.688844 0.688844 0.155741 Y\n0.189149 0.189149 0.405639 Y\n0.689721 0.689721 0.655764 Y\n0.187430 0.187430 0.906209 Y\n0.187430 0.187430 0.093791 Y\n0.689721 0.689721 0.344236 Y\n0.189149 0.189149 0.594361 Y\n0.688844 0.688844 0.844259 Y\n0.500433 0.500433 0.249946 Y\n0.000535 0.000535 0.500000 Y\n0.500433 0.500433 0.750054 Y\n0.389861 0.674513 -0.000000 Mg\n0.889466 0.172739 0.250010 Mg\n0.389199 0.672675 0.500000 Mg\n0.889466 0.172739 0.749990 Mg\n0.551023 0.163585 0.081739 Mg\n0.051782 0.663920 0.331900 Mg\n0.551389 0.163984 0.581926 Mg\n0.051863 0.663233 0.831676 Mg\n0.051863 0.663233 0.168324 Mg\n0.551389 0.163984 0.418074 Mg\n0.051782 0.663920 0.668100 Mg\n0.551023 0.163585 0.918261 Mg\n0.674513 0.389861 0.000000 Mg\n0.172739 0.889466 0.250010 Mg\n0.672675 0.389199 0.500000 Mg\n0.172739 0.889466 0.749990 Mg\n0.663233 0.051863 0.168324 Mg\n0.163984 0.551389 0.418074 Mg\n0.663920 0.051782 0.668100 Mg\n0.163585 0.551023 0.918261 Mg\n0.163585 0.551023 0.081739 Mg\n0.663920 0.051782 0.331900 Mg\n0.163984 0.551389 0.581926 Mg\n0.663233 0.051863 0.831676 Mg\n0.970496 0.970496 0.178446 Mg\n0.470138 0.470138 0.428585 Mg\n0.970297 0.970297 0.678746 Mg\n0.468333 0.468333 0.928450 Mg\n0.805194 0.479103 0.097047 Mg\n0.305629 0.978379 0.346943 Mg\n0.805392 0.478313 0.596963 Mg\n0.305440 0.979106 0.846947 Mg\n0.479103 0.805194 0.097047 Mg\n0.978379 0.305629 0.346943 Mg\n0.478313 0.805392 0.596963 Mg\n0.979106 0.305440 0.846947 Mg\n0.468333 0.468333 0.071550 Mg\n0.970297 0.970297 0.321254 Mg\n0.470138 0.470138 0.571415 Mg\n0.970496 0.970496 0.821554 Mg\n0.979106 0.305440 0.153053 Mg\n0.478313 0.805392 0.403037 Mg\n0.978379 0.305629 0.653057 Mg\n0.479103 0.805194 0.902953 Mg\n0.305440 0.979106 0.153053 Mg\n0.805392 0.478313 0.403037 Mg\n0.305629 0.978379 0.653057 Mg\n0.805194 0.479103 0.902953 Mg\n0.999635 0.999635 0.000000 Mg\n0.369425 0.189260 0.000000 Mg\n0.867935 0.688976 0.249952 Mg\n0.368455 0.189174 0.500000 Mg\n0.867935 0.688976 0.750048 Mg\n0.773786 0.405208 0.202595 Mg\n0.273443 0.904931 0.452605 Mg\n0.773383 0.405062 0.702695 Mg\n0.274305 0.904682 0.952588 Mg\n0.274305 0.904682 0.047412 Mg\n0.773383 0.405062 0.297305 Mg\n0.273443 0.904931 0.547395 Mg\n0.773786 0.405208 0.797405 Mg\n0.189260 0.369425 -0.000000 Mg\n0.688976 0.867935 0.249952 Mg\n0.189174 0.368455 0.500000 Mg\n0.688976 0.867935 0.750048 Mg\n0.904682 0.274305 0.047412 Mg\n0.405062 0.773383 0.297305 Mg\n0.904931 0.273443 0.547395 Mg\n0.405208 0.773786 0.797405 Mg\n0.405208 0.773786 0.202595 Mg\n0.904931 0.273443 0.452605 Mg\n0.405062 0.773383 0.702695 Mg\n0.904682 0.274305 0.952588 Mg\n0.719217 0.719217 0.044451 Mg\n0.220383 0.220383 0.294257 Mg\n0.719754 0.719754 0.544423 Mg\n0.219911 0.219911 0.794457 Mg\n0.814727 0.005904 0.092601 Mg\n0.315372 0.505937 0.342205 Mg\n0.815548 0.006087 0.592286 Mg\n0.315568 0.506138 0.842373 Mg\n0.005904 0.814727 0.092601 Mg\n0.505937 0.315372 0.342205 Mg\n0.006087 0.815548 0.592286 Mg\n0.506138 0.315568 0.842373 Mg\n0.219911 0.219911 0.205543 Mg\n0.719754 0.719754 0.455577 Mg\n0.220383 0.220383 0.705743 Mg\n0.719217 0.719217 0.955549 Mg\n0.506138 0.315568 0.157627 Mg\n0.006087 0.815548 0.407714 Mg\n0.505937 0.315372 0.657795 Mg\n0.005904 0.814727 0.907399 Mg\n0.315568 0.506138 0.157627 Mg\n0.815548 0.006087 0.407714 Mg\n0.315372 0.505937 0.657795 Mg\n0.814727 0.005904 0.907399 Mg\n",
"nsites": 116,
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"elements": [
"Y",
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],
"chemical_system": "Mg-Y",
"density": 2.351819439129215,
"density_atomic": 0.04059771022304738,
"volume": 2857.304004651637,
"volume_molar": 14.833695612175735,
"formula_full": "Y19 Mg97",
"formula_reduced": "Y19Mg97",
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"energy": -283.08480185,
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"updated_at": "2021-11-28T01:37:02.655000Z",
"spacegroup": 38
},
{
"id": "mp-1206328",
"created_at": "2022-09-04T14:43:43.413908Z",
"structure_string": "Pr2 As3 Au1\n1.0\n8.666372 0.000000 0.000000\n0.000000 8.666372 0.000000\n0.000000 0.000000 38.044565\nPr As Au\n2 3 1\ndirect\n0.500000 0.500000 0.243080 Pr\n0.500000 0.500000 0.756920 Pr\n0.500000 0.500000 0.691029 As\n0.500000 0.500000 0.308971 As\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.500000 Au\n",
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"elements": [
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],
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"density": 0.40886010130335965,
"density_atomic": 0.0020998292143552854,
"volume": 2857.3752374629153,
"volume_molar": 286.791931402335,
"formula_full": "Pr2 As3 Au1",
"formula_reduced": "Pr2As3Au",
"formula_anonymous": "AB2C3",
"energy": -13.37354557,
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"updated_at": "2021-11-28T01:36:15.241000Z",
"spacegroup": 123
},
{
"id": "mp-662607",
"created_at": "2022-09-04T14:41:04.730827Z",
"structure_string": "Ce4 P16 Cl52 O52\n1.0\n14.945837 0.000000 0.000000\n0.000000 11.335033 0.000000\n0.000000 9.332395 16.870251\nCe P Cl O\n4 16 52 52\ndirect\n0.201947 0.400709 0.534839 Ce\n0.701947 0.599291 0.965161 Ce\n0.798053 0.599291 0.465161 Ce\n0.298053 0.400709 0.034839 Ce\n0.353051 0.581312 0.340903 P\n0.887505 0.773104 0.584407 P\n0.537906 0.345248 0.121341 P\n0.037906 0.654752 0.378659 P\n0.962094 0.345248 0.621341 P\n0.387505 0.226896 0.915593 P\n0.612495 0.773104 0.084407 P\n0.894468 0.855379 0.950232 P\n0.146949 0.581312 0.840903 P\n0.646949 0.418688 0.659097 P\n0.112495 0.226896 0.415593 P\n0.853051 0.418688 0.159097 P\n0.462094 0.654752 0.878659 P\n0.105532 0.144621 0.049768 P\n0.394468 0.144621 0.549768 P\n0.605532 0.855379 0.450232 P\n0.544401 0.326687 0.231681 Cl\n0.491442 0.897451 0.389951 Cl\n0.358672 0.354334 0.803424 Cl\n0.427994 0.184703 0.439617 Cl\n0.779066 0.841863 0.283193 Cl\n0.979771 0.428450 0.124049 Cl\n0.991442 0.102549 0.110049 Cl\n0.141328 0.354334 0.303424 Cl\n0.286969 0.648023 0.555853 Cl\n0.318932 0.775526 0.292205 Cl\n0.934841 0.156129 0.642279 Cl\n0.927994 0.815297 0.060383 Cl\n0.356803 0.537762 0.252498 Cl\n0.065159 0.843871 0.357721 Cl\n0.713031 0.351977 0.444147 Cl\n0.565159 0.156129 0.142279 Cl\n0.979282 0.224504 0.421824 Cl\n0.329732 0.969315 0.594121 Cl\n0.072006 0.184703 0.939617 Cl\n0.479282 0.775496 0.078176 Cl\n0.520229 0.428450 0.624049 Cl\n0.020718 0.775496 0.578176 Cl\n0.508558 0.102549 0.610049 Cl\n0.520718 0.224504 0.921824 Cl\n0.213031 0.648023 0.055853 Cl\n0.856803 0.462238 0.247502 Cl\n0.818932 0.224474 0.207795 Cl\n0.829732 0.030685 0.905879 Cl\n0.670268 0.030685 0.405879 Cl\n0.143197 0.537762 0.752498 Cl\n0.681068 0.224474 0.707795 Cl\n0.279066 0.158137 0.216807 Cl\n0.220934 0.158137 0.716807 Cl\n0.020229 0.571550 0.875951 Cl\n0.572006 0.815297 0.560383 Cl\n0.955599 0.326687 0.731681 Cl\n0.170268 0.969315 0.094121 Cl\n0.348494 0.047164 0.932397 Cl\n0.008558 0.897451 0.889951 Cl\n0.455599 0.673313 0.768319 Cl\n0.643197 0.462238 0.747502 Cl\n0.044401 0.673313 0.268319 Cl\n0.181068 0.775526 0.792205 Cl\n0.720934 0.841863 0.783193 Cl\n0.151506 0.047164 0.432397 Cl\n0.786969 0.351977 0.944147 Cl\n0.479771 0.571550 0.375951 Cl\n0.651506 0.952836 0.067603 Cl\n0.641328 0.645666 0.196576 Cl\n0.848494 0.952836 0.567603 Cl\n0.858672 0.645666 0.696576 Cl\n0.434841 0.843871 0.857721 Cl\n0.656121 0.743723 0.449250 O\n0.173027 0.633227 0.127566 O\n0.342994 0.123970 0.279458 O\n0.343879 0.256277 0.550750 O\n0.210163 0.785940 0.993755 O\n0.254812 0.304755 0.180663 O\n0.692644 0.401409 0.929781 O\n0.887081 0.436323 0.573502 O\n0.699518 0.923279 0.254976 O\n0.333212 0.559216 0.529444 O\n0.387081 0.563677 0.926498 O\n0.657006 0.876030 0.720542 O\n0.791642 0.509570 0.095198 O\n0.112919 0.563677 0.426498 O\n0.710163 0.214060 0.506245 O\n0.192644 0.598591 0.570219 O\n0.443824 0.381118 0.091321 O\n0.300482 0.076721 0.745024 O\n0.157006 0.123970 0.779458 O\n0.807356 0.401409 0.429781 O\n0.180605 0.144755 0.650467 O\n0.199518 0.076721 0.245024 O\n0.673027 0.366773 0.372434 O\n0.833212 0.440784 0.970556 O\n0.346029 0.260485 0.973829 O\n0.307356 0.598591 0.070219 O\n0.653971 0.739515 0.026171 O\n0.745188 0.695245 0.819337 O\n0.289837 0.785940 0.493755 O\n0.666788 0.440784 0.470556 O\n0.789837 0.214060 0.006245 O\n0.800482 0.923279 0.754976 O\n0.754812 0.695245 0.319337 O\n0.708358 0.509570 0.595198 O\n0.843879 0.743723 0.949250 O\n0.153971 0.260485 0.473829 O\n0.166788 0.559216 0.029444 O\n0.245188 0.304755 0.680663 O\n0.056176 0.381118 0.591321 O\n0.319395 0.144755 0.150467 O\n0.156121 0.256277 0.050750 O\n0.291642 0.490430 0.404802 O\n0.826973 0.366773 0.872434 O\n0.208358 0.490430 0.904802 O\n0.842994 0.876030 0.220542 O\n0.326973 0.633227 0.627566 O\n0.556176 0.618882 0.908679 O\n0.819395 0.855245 0.349533 O\n0.846029 0.739515 0.526171 O\n0.680605 0.855245 0.849533 O\n0.943824 0.618882 0.408679 O\n0.612919 0.436323 0.073502 O\n",
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"elements": [
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"P",
"Cl",
"O"
],
"chemical_system": "Ce-Cl-O-P",
"density": 2.168083471185741,
"density_atomic": 0.04338674912754571,
"volume": 2858.0154654010234,
"volume_molar": 13.880138247501511,
"formula_full": "Ce4 P16 Cl52 O52",
"formula_reduced": "CeP4(ClO)13",
"formula_anonymous": "AB4C13D13",
"energy": -624.68150168,
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"updated_at": "2021-11-28T01:35:13.280000Z",
"spacegroup": 14
},
{
"id": "mp-1207991",
"created_at": "2022-09-04T14:43:15.603857Z",
"structure_string": "Y2 Ti1 Si2\n1.0\n9.356924 0.000000 0.000000\n0.000000 9.356924 0.000000\n0.000000 0.000000 32.650477\nY Ti Si\n2 1 2\ndirect\n0.500000 0.500000 0.656273 Y\n0.500000 0.500000 0.343727 Y\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.262233 Si\n0.500000 0.500000 0.737767 Si\n",
"nsites": 5,
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"elements": [
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],
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"density": 0.16372346974616706,
"density_atomic": 0.0017490985104255004,
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"volume_molar": 344.2996906180547,
"formula_full": "Y2 Ti1 Si2",
"formula_reduced": "Y2TiSi2",
"formula_anonymous": "AB2C2",
"energy": -12.73256742,
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"updated_at": "2021-11-28T01:36:10.538000Z",
"spacegroup": 123
},
{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 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Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 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"elements": [
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"density": 3.2086777266514117,
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"formula_full": "Ca36 Co18 Si36 O126",
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"updated_at": "2021-11-28T01:34:59.369000Z",
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},
{
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"structure_string": "K23 Na8 Cd12 In48\n1.0\n8.791908 -15.228031 0.000000\n8.791908 15.228031 0.000000\n0.000000 0.000000 10.691925\nK Na Cd In\n23 8 12 48\ndirect\n0.791350 0.208650 0.695612 K\n0.000000 0.369628 0.500000 K\n0.582699 0.791350 0.695612 K\n0.791350 0.582699 0.695612 K\n0.630372 0.000000 0.500000 K\n0.666667 0.333333 0.198872 K\n0.208650 0.791350 0.304388 K\n0.630372 0.630372 0.500000 K\n0.333333 0.666667 0.801128 K\n0.208650 0.417301 0.695612 K\n0.791350 0.582699 0.304388 K\n0.208650 0.791350 0.695612 K\n0.369628 0.369628 0.500000 K\n0.666667 0.333333 0.801128 K\n0.417301 0.208650 0.695612 K\n0.333333 0.666667 0.198872 K\n0.582699 0.791350 0.304388 K\n0.791350 0.208650 0.304388 K\n0.369628 0.000000 0.500000 K\n0.000000 0.630372 0.500000 K\n0.208650 0.417301 0.304388 K\n0.000000 0.000000 0.000000 K\n0.417301 0.208650 0.304388 K\n0.861426 0.722853 0.000000 Na\n0.000000 0.000000 0.653621 Na\n0.138574 0.277147 0.000000 Na\n0.861426 0.138574 0.000000 Na\n0.722853 0.861426 0.000000 Na\n0.000000 0.000000 0.346379 Na\n0.138574 0.861426 0.000000 Na\n0.277147 0.138574 0.000000 Na\n0.812797 0.000000 0.254014 Cd\n0.187203 0.000000 0.745986 Cd\n0.812797 0.000000 0.745986 Cd\n0.812797 0.812797 0.254014 Cd\n0.187203 0.000000 0.254014 Cd\n0.000000 0.187203 0.254014 Cd\n0.187203 0.187203 0.254014 Cd\n0.000000 0.812797 0.745986 Cd\n0.000000 0.187203 0.745986 Cd\n0.187203 0.187203 0.745986 Cd\n0.812797 0.812797 0.745986 Cd\n0.000000 0.812797 0.254014 Cd\n0.000000 0.352083 0.851927 In\n0.333188 0.493321 0.000000 In\n0.647917 0.000000 0.851927 In\n0.449556 0.550444 0.250538 In\n0.839867 0.333188 0.000000 In\n0.100887 0.550444 0.250538 In\n0.550444 0.100887 0.250538 In\n0.899113 0.449556 0.250538 In\n0.899113 0.449556 0.749462 In\n0.352083 0.000000 0.148073 In\n0.493321 0.333188 0.000000 In\n0.000000 0.647917 0.148073 In\n0.666812 0.160133 0.000000 In\n0.493321 0.160133 0.000000 In\n0.449556 0.899113 0.749462 In\n0.212366 0.606183 0.500000 In\n0.893483 0.786965 0.500000 In\n0.449556 0.550444 0.749462 In\n0.647917 0.647917 0.851927 In\n0.000000 0.352083 0.148073 In\n0.352083 0.352083 0.851927 In\n0.647917 0.000000 0.148073 In\n0.333188 0.839867 0.000000 In\n0.786965 0.893483 0.500000 In\n0.647917 0.647917 0.148073 In\n0.106517 0.213035 0.500000 In\n0.606183 0.393817 0.500000 In\n0.000000 0.647917 0.851927 In\n0.213035 0.106517 0.500000 In\n0.506679 0.666812 0.000000 In\n0.550444 0.449556 0.250538 In\n0.160133 0.666812 0.000000 In\n0.352083 0.000000 0.851927 In\n0.449556 0.899113 0.250538 In\n0.893483 0.106517 0.500000 In\n0.506679 0.839867 0.000000 In\n0.839867 0.506679 0.000000 In\n0.550444 0.100887 0.749462 In\n0.393817 0.606183 0.500000 In\n0.666812 0.506679 0.000000 In\n0.100887 0.550444 0.749462 In\n0.160133 0.493321 0.000000 In\n0.606183 0.212366 0.500000 In\n0.352083 0.352083 0.148073 In\n0.106517 0.893483 0.500000 In\n0.550444 0.449556 0.749462 In\n0.787634 0.393817 0.500000 In\n0.393817 0.787634 0.500000 In\n",
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"elements": [
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"density": 4.607245766464964,
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"formula_full": "K23 Na8 Cd12 In48",
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0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 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{
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{
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"structure_string": "Sb8 N8 Cl64 O8\n1.0\n11.653329 0.000000 0.000000\n0.000000 10.968704 0.000000\n0.000000 5.206975 22.429661\nSb N Cl O\n8 8 64 8\ndirect\n0.125699 0.075100 0.629087 Sb\n0.625699 0.924900 0.870913 Sb\n0.874301 0.924900 0.370913 Sb\n0.374301 0.075100 0.129087 Sb\n0.609049 0.587387 0.641836 Sb\n0.109049 0.412613 0.858164 Sb\n0.390951 0.412613 0.358164 Sb\n0.890951 0.587387 0.141836 Sb\n0.592935 0.084251 0.621489 N\n0.092935 0.915749 0.878511 N\n0.407065 0.915749 0.378511 N\n0.907065 0.084251 0.121489 N\n0.149399 0.569404 0.604432 N\n0.649399 0.430596 0.895568 N\n0.850601 0.430596 0.395568 N\n0.350601 0.569404 0.104432 N\n0.001250 0.133918 0.699773 Cl\n0.501250 0.866082 0.800227 Cl\n0.998750 0.866082 0.300227 Cl\n0.498750 0.133918 0.199773 Cl\n0.201481 0.914191 0.707494 Cl\n0.701481 0.085809 0.792506 Cl\n0.798519 0.085809 0.292506 Cl\n0.298519 0.914191 0.207494 Cl\n0.265728 0.227542 0.627796 Cl\n0.765728 0.772458 0.872204 Cl\n0.734272 0.772458 0.372204 Cl\n0.234272 0.227542 0.127796 Cl\n0.210021 0.965168 0.561586 Cl\n0.710021 0.034832 0.938414 Cl\n0.789979 0.034832 0.438414 Cl\n0.289979 0.965168 0.061586 Cl\n0.012803 0.190018 0.549779 Cl\n0.512803 0.809982 0.950221 Cl\n0.987197 0.809982 0.450221 Cl\n0.487197 0.190018 0.049779 Cl\n0.935207 0.889809 0.628812 Cl\n0.435207 0.110191 0.871188 Cl\n0.064793 0.110191 0.371188 Cl\n0.564793 0.889809 0.128812 Cl\n0.542494 0.427799 0.723337 Cl\n0.042494 0.572201 0.776663 Cl\n0.457506 0.572201 0.276663 Cl\n0.957506 0.427799 0.223337 Cl\n0.715687 0.698845 0.559274 Cl\n0.215687 0.301155 0.940726 Cl\n0.284313 0.301155 0.440726 Cl\n0.784313 0.698845 0.059274 Cl\n0.519908 0.472242 0.578170 Cl\n0.019908 0.527758 0.921830 Cl\n0.480092 0.527758 0.421830 Cl\n0.980092 0.472242 0.078170 Cl\n0.741018 0.648304 0.708462 Cl\n0.241018 0.351696 0.791538 Cl\n0.258982 0.351696 0.291538 Cl\n0.758982 0.648304 0.208462 Cl\n0.469169 0.740122 0.640716 Cl\n0.969169 0.259878 0.859284 Cl\n0.530831 0.259878 0.359284 Cl\n0.030831 0.740122 0.140716 Cl\n0.797157 0.395236 0.636793 Cl\n0.297157 0.604764 0.863207 Cl\n0.202843 0.604764 0.363207 Cl\n0.702843 0.395236 0.136793 Cl\n0.782877 0.982578 0.623999 Cl\n0.282877 0.017422 0.876001 Cl\n0.217123 0.017422 0.376001 Cl\n0.717123 0.982578 0.123999 Cl\n0.527749 0.144357 0.543691 Cl\n0.027749 0.855643 0.956309 Cl\n0.472251 0.855643 0.456309 Cl\n0.972251 0.144357 0.043691 Cl\n0.953043 0.480195 0.622568 Cl\n0.453043 0.519805 0.877432 Cl\n0.046957 0.519805 0.377432 Cl\n0.546957 0.480195 0.122568 Cl\n0.202135 0.576095 0.524815 Cl\n0.702135 0.423905 0.975185 Cl\n0.797865 0.423905 0.475185 Cl\n0.297865 0.576095 0.024815 Cl\n0.538364 0.098465 0.661630 O\n0.038364 0.901535 0.838370 O\n0.461636 0.901535 0.338370 O\n0.961636 0.098465 0.161630 O\n0.214416 0.599854 0.636470 O\n0.714416 0.400146 0.863530 O\n0.785584 0.400146 0.363530 O\n0.285584 0.599854 0.136470 O\n",
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{
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"id": "mp-1205230",
"created_at": "2022-09-04T14:43:00.101141Z",
"structure_string": "Si8 H64 C32 I32\n1.0\n9.975010 0.000000 0.000000\n0.000000 9.995239 0.000000\n0.000000 0.000000 28.856864\nSi H C I\n8 64 32 32\ndirect\n0.778869 0.995520 0.316246 Si\n0.721131 0.004480 0.816246 Si\n0.278869 0.504480 0.683754 Si\n0.221131 0.495520 0.183754 Si\n0.289145 0.504036 0.441605 Si\n0.210855 0.495964 0.941605 Si\n0.789145 0.995964 0.558395 Si\n0.710855 0.004036 0.058395 Si\n0.016962 0.978503 0.343979 H\n0.483038 0.021497 0.843979 H\n0.516962 0.521497 0.656021 H\n0.983038 0.478503 0.156021 H\n0.990214 0.134678 0.315320 H\n0.509786 0.865322 0.815320 H\n0.490214 0.365322 0.684680 H\n0.009786 0.634678 0.184680 H\n0.796470 0.759001 0.287911 H\n0.703530 0.240999 0.787911 H\n0.296470 0.740999 0.712089 H\n0.203530 0.259001 0.212089 H\n0.640258 0.784697 0.317081 H\n0.859742 0.215303 0.817081 H\n0.140258 0.715303 0.682919 H\n0.359742 0.284697 0.182919 H\n0.745022 0.029509 0.401783 H\n0.754978 0.970491 0.901783 H\n0.245022 0.470491 0.598217 H\n0.254978 0.529509 0.098217 H\n0.594506 0.065015 0.370430 H\n0.905494 0.934985 0.870430 H\n0.094506 0.434985 0.629570 H\n0.405494 0.565015 0.129570 H\n0.746518 0.032817 0.230878 H\n0.753482 0.967183 0.730878 H\n0.246518 0.467183 0.769122 H\n0.253482 0.532817 0.269122 H\n0.708220 0.180682 0.263015 H\n0.791780 0.819318 0.763015 H\n0.208220 0.319318 0.736985 H\n0.291780 0.680682 0.236985 H\n0.122667 0.483814 0.376642 H\n0.377333 0.516186 0.876642 H\n0.622667 0.016186 0.623358 H\n0.877333 0.983814 0.123358 H\n0.103080 0.349414 0.416967 H\n0.396920 0.650586 0.916967 H\n0.603080 0.150586 0.583033 H\n0.896920 0.849414 0.083033 H\n0.161334 0.712469 0.461485 H\n0.338666 0.287531 0.961485 H\n0.661334 0.787531 0.538515 H\n0.838666 0.212469 0.038515 H\n0.241618 0.645534 0.511701 H\n0.258382 0.354466 0.011701 H\n0.741618 0.854466 0.488299 H\n0.758382 0.145534 0.988299 H\n0.476092 0.548298 0.385398 H\n0.023908 0.451702 0.885398 H\n0.976092 0.951702 0.614602 H\n0.523908 0.048298 0.114602 H\n0.484829 0.660961 0.433537 H\n0.015171 0.339039 0.933537 H\n0.984829 0.839039 0.566463 H\n0.515171 0.160961 0.066463 H\n0.430881 0.301070 0.456557 H\n0.069119 0.698930 0.956557 H\n0.930881 0.198930 0.543443 H\n0.569119 0.801070 0.043443 H\n0.307481 0.320485 0.500936 H\n0.192519 0.679515 0.000936 H\n0.807481 0.179515 0.499064 H\n0.692519 0.820485 0.999064 H\n0.965325 0.028116 0.315107 C\n0.534675 0.971884 0.815107 C\n0.465325 0.471884 0.684893 C\n0.034675 0.528116 0.184893 C\n0.746988 0.809471 0.317107 C\n0.753012 0.190529 0.817107 C\n0.246988 0.690529 0.682893 C\n0.253012 0.309471 0.182893 C\n0.704171 0.073245 0.370015 C\n0.795829 0.926755 0.870015 C\n0.204171 0.426755 0.629985 C\n0.295829 0.573245 0.129985 C\n0.701207 0.071173 0.262780 C\n0.798793 0.928827 0.762780 C\n0.201207 0.428827 0.737220 C\n0.298793 0.571173 0.237220 C\n0.175869 0.414097 0.399567 C\n0.324131 0.585903 0.899567 C\n0.675869 0.085903 0.600433 C\n0.824131 0.914097 0.100433 C\n0.187992 0.620125 0.479678 C\n0.312008 0.379875 0.979678 C\n0.687992 0.879875 0.520322 C\n0.812008 0.120125 0.020322 C\n0.417189 0.608113 0.409939 C\n0.082811 0.391887 0.909939 C\n0.917189 0.891887 0.590061 C\n0.582811 0.108113 0.090061 C\n0.377337 0.373729 0.478021 C\n0.122663 0.626271 0.978021 C\n0.877337 0.126271 0.521979 C\n0.622663 0.873729 0.021979 C\n0.062687 0.951125 0.253324 I\n0.437312 0.048875 0.753324 I\n0.562688 0.548875 0.746676 I\n0.937312 0.451125 0.246676 I\n0.827120 0.710965 0.378206 I\n0.672880 0.289035 0.878206 I\n0.327120 0.789035 0.621794 I\n0.172880 0.210965 0.121794 I\n0.744226 0.285920 0.376106 I\n0.755774 0.714080 0.876106 I\n0.244226 0.214080 0.623894 I\n0.255774 0.785920 0.123894 I\n0.488924 0.029890 0.256039 I\n0.011076 0.970110 0.756039 I\n0.988924 0.470110 0.743961 I\n0.511076 0.529890 0.243961 I\n0.285097 0.282536 0.353105 I\n0.214903 0.717464 0.853105 I\n0.785097 0.217464 0.646895 I\n0.714903 0.782536 0.146895 I\n0.997281 0.539976 0.502520 I\n0.502719 0.460024 0.002520 I\n0.497281 0.960024 0.497480 I\n0.002719 0.039976 0.997480 I\n0.327497 0.763779 0.367935 I\n0.172503 0.236221 0.867935 I\n0.827497 0.736221 0.632065 I\n0.672503 0.263779 0.132065 I\n0.529251 0.452507 0.524296 I\n0.970749 0.547493 0.024296 I\n0.029251 0.047493 0.475704 I\n0.470749 0.952507 0.975704 I\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"I"
],
"chemical_system": "C-H-I-Si",
"density": 2.7325335822117105,
"density_atomic": 0.047269744273585886,
"volume": 2877.104627705722,
"volume_molar": 12.739947830361217,
"formula_full": "Si8 H64 C32 I32",
"formula_reduced": "SiH8(CI)4",
"formula_anonymous": "AB4C4D8",
"energy": -621.91381991,
"energy_per_atom": -4.572895734632353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.78581991,
"band_gap": 3.3496,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0073541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.878000Z",
"spacegroup": 19
}
]
}