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{
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{
"id": "mp-1100858",
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"structure_string": "Yb8 Pb2 S16\n1.0\n4.906857 0.000000 0.000000\n0.000000 7.460041 0.695484\n0.000000 2.150006 16.762942\nYb Pb S\n8 2 16\ndirect\n0.250000 0.118376 0.757585 Yb\n0.250000 0.652993 0.051343 Yb\n0.250000 0.524905 0.748567 Yb\n0.250000 0.372517 0.443817 Yb\n0.750000 0.341508 0.948141 Yb\n0.750000 0.876594 0.242070 Yb\n0.750000 0.620345 0.554723 Yb\n0.750000 0.469135 0.249888 Yb\n0.250000 0.887993 0.398377 Pb\n0.750000 0.104078 0.601232 Pb\n0.250000 0.091824 0.596367 S\n0.250000 0.637348 0.291281 S\n0.250000 0.566955 0.899828 S\n0.250000 0.755086 0.596564 S\n0.250000 0.093515 0.137166 S\n0.250000 0.232905 0.895001 S\n0.250000 0.431828 0.596239 S\n0.250000 0.892570 0.896812 S\n0.750000 0.111210 0.104431 S\n0.750000 0.237655 0.402252 S\n0.750000 0.437542 0.097997 S\n0.750000 0.919489 0.865855 S\n0.750000 0.560991 0.402381 S\n0.750000 0.769549 0.103396 S\n0.750000 0.358165 0.706802 S\n0.750000 0.900624 0.403184 S\n",
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{
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"structure_string": "Zn6 Co12 O24\n1.0\n2.903419 5.092057 0.000000\n-2.903419 5.092057 0.000000\n0.000000 0.083074 14.246247\nZn Co O\n6 12 24\ndirect\n0.159800 0.159800 0.958273 Zn\n0.834067 0.834067 0.667894 Zn\n0.666850 0.666850 0.833099 Zn\n0.166726 0.166726 0.332360 Zn\n0.000260 0.000260 0.500245 Zn\n0.333339 0.333339 0.166051 Zn\n0.170915 0.665134 0.834967 Co\n0.495771 0.495771 0.622179 Co\n0.500238 0.500238 0.998737 Co\n0.665134 0.170915 0.834967 Co\n0.499221 0.999645 0.500452 Co\n0.828672 0.828672 0.289433 Co\n0.999645 0.499221 0.500452 Co\n0.830840 0.333854 0.165272 Co\n0.171724 0.171724 0.712320 Co\n0.333854 0.830840 0.165272 Co\n0.504732 0.504732 0.377274 Co\n0.838399 0.838399 0.041271 Co\n0.340989 0.792461 0.915294 O\n0.489187 0.489187 0.756979 O\n0.792461 0.340989 0.915294 O\n0.351825 0.351825 0.913269 O\n0.657403 0.149012 0.576984 O\n0.994777 0.994777 0.761689 O\n0.822294 0.822294 0.423856 O\n0.516888 0.009757 0.758336 O\n0.149012 0.657403 0.576984 O\n0.847313 0.847313 0.908772 O\n0.673275 0.673275 0.574359 O\n0.009757 0.516888 0.758336 O\n0.987202 0.484429 0.242281 O\n0.326687 0.326687 0.425755 O\n0.851130 0.341759 0.423250 O\n0.484429 0.987202 0.242281 O\n0.157724 0.157724 0.096367 O\n0.177414 0.177414 0.576285 O\n0.004671 0.004671 0.239137 O\n0.341759 0.851130 0.423250 O\n0.651248 0.651248 0.085561 O\n0.197401 0.668493 0.082318 O\n0.507941 0.507941 0.241554 O\n0.668493 0.197401 0.082318 O\n",
"nsites": 42,
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"elements": [
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"Co",
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],
"chemical_system": "Co-O-Zn",
"density": 5.84848784551048,
"density_atomic": 0.0997047511565629,
"volume": 421.2437172030936,
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"formula_full": "Zn6 Co12 O24",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -268.96228005,
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"updated_at": "2021-11-28T01:37:02.391000Z",
"spacegroup": 8
},
{
"id": "mp-1197211",
"created_at": "2022-09-04T14:45:28.916451Z",
"structure_string": "Sb18 O48\n1.0\n8.985676 0.000000 0.000000\n0.000000 9.564820 0.000000\n0.000000 9.495622 10.028193\nSb O\n18 48\ndirect\n0.307262 0.500000 0.250000 Sb\n0.692738 0.500000 0.750000 Sb\n0.992320 0.753911 0.746419 Sb\n0.007680 0.246089 0.253581 Sb\n0.992320 0.246089 0.753581 Sb\n0.007680 0.753911 0.246419 Sb\n0.352768 0.742782 0.749524 Sb\n0.647232 0.257218 0.250476 Sb\n0.352768 0.257218 0.750476 Sb\n0.647232 0.742782 0.249524 Sb\n0.848271 0.745868 0.001265 Sb\n0.151729 0.254132 0.998735 Sb\n0.848271 0.254132 0.498735 Sb\n0.151729 0.745868 0.501265 Sb\n0.494561 0.768076 0.981642 Sb\n0.505439 0.231924 0.018358 Sb\n0.494561 0.231924 0.518358 Sb\n0.505439 0.768076 0.481642 Sb\n0.163262 0.441311 0.174014 O\n0.836738 0.558689 0.825986 O\n0.163262 0.558689 0.325986 O\n0.836738 0.441311 0.674014 O\n0.489416 0.466357 0.164763 O\n0.510584 0.533643 0.835237 O\n0.489416 0.533643 0.335237 O\n0.510584 0.466357 0.664763 O\n0.339227 0.234518 0.417536 O\n0.660773 0.765482 0.582464 O\n0.339227 0.765482 0.082464 O\n0.660773 0.234518 0.917536 O\n0.174517 0.915687 0.676676 O\n0.825483 0.084313 0.323324 O\n0.174517 0.084313 0.823324 O\n0.825483 0.915687 0.176676 O\n0.000077 0.769483 0.592630 O\n0.999923 0.230517 0.407370 O\n0.000077 0.230517 0.907370 O\n0.999923 0.769483 0.092630 O\n0.993547 0.713643 0.909270 O\n0.006453 0.286357 0.090730 O\n0.993547 0.286357 0.590730 O\n0.006453 0.713643 0.409270 O\n0.350652 0.707825 0.907519 O\n0.649348 0.292175 0.092481 O\n0.350652 0.292175 0.592481 O\n0.649348 0.707825 0.407519 O\n0.333176 0.767559 0.589812 O\n0.666824 0.232441 0.410188 O\n0.333176 0.232441 0.910188 O\n0.666824 0.767559 0.089812 O\n0.674152 0.727870 0.923488 O\n0.325848 0.272130 0.076512 O\n0.674152 0.272130 0.576512 O\n0.325848 0.727870 0.423488 O\n0.834516 0.452151 0.162508 O\n0.165484 0.547849 0.837492 O\n0.834516 0.547849 0.337492 O\n0.165484 0.452151 0.662508 O\n0.851624 0.029927 0.849446 O\n0.148376 0.970073 0.150554 O\n0.851624 0.970073 0.650554 O\n0.148376 0.029927 0.349446 O\n0.499301 0.049846 0.840857 O\n0.500699 0.950154 0.159143 O\n0.499301 0.950154 0.659143 O\n0.500699 0.049846 0.340857 O\n",
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"elements": [
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"chemical_system": "O-Sb",
"density": 5.702159865657893,
"density_atomic": 0.07657617957434219,
"volume": 861.8868212918019,
"volume_molar": 7.864248116679086,
"formula_full": "Sb18 O48",
"formula_reduced": "Sb3O8",
"formula_anonymous": "A3B8",
"energy": -418.4613193,
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"updated_at": "2021-11-28T01:37:12.045000Z",
"spacegroup": 13
},
{
"id": "mp-1238551",
"created_at": "2022-09-04T14:45:29.172253Z",
"structure_string": "Na16 W32 Xe4 O24\n1.0\n10.404439 0.000000 0.000000\n0.000000 12.520590 0.000000\n0.000000 0.000000 12.539868\nNa W Xe O\n16 32 4 24\ndirect\n0.351121 0.711297 0.728674 Na\n0.648879 0.288703 0.271326 Na\n0.851121 0.788703 0.771326 Na\n0.148879 0.711297 0.271326 Na\n0.148879 0.211297 0.228674 Na\n0.851121 0.288703 0.728674 Na\n0.648879 0.788703 0.228674 Na\n0.351121 0.211297 0.771326 Na\n0.068203 0.873689 0.624493 Na\n0.931797 0.126311 0.375507 Na\n0.568203 0.626311 0.875507 Na\n0.431797 0.873689 0.375507 Na\n0.431797 0.373689 0.124493 Na\n0.568203 0.126311 0.624493 Na\n0.931797 0.626311 0.124493 Na\n0.068203 0.373689 0.875507 Na\n0.131804 0.647584 0.910377 W\n0.868196 0.352416 0.089623 W\n0.631804 0.852416 0.589623 W\n0.368196 0.647584 0.089623 W\n0.368196 0.147584 0.410377 W\n0.631804 0.352416 0.910377 W\n0.868196 0.852416 0.410377 W\n0.131804 0.147584 0.589623 W\n0.340109 0.478513 0.840308 W\n0.659891 0.521487 0.159692 W\n0.840109 0.021487 0.659692 W\n0.159891 0.478513 0.159692 W\n0.159891 0.978513 0.340308 W\n0.840109 0.521487 0.840308 W\n0.659891 0.021487 0.340308 W\n0.340109 0.978513 0.659692 W\n0.395266 0.917913 0.879324 W\n0.604734 0.082087 0.120676 W\n0.895266 0.582087 0.620676 W\n0.104734 0.917913 0.120676 W\n0.104734 0.417913 0.379324 W\n0.895266 0.082087 0.879324 W\n0.604734 0.582087 0.379324 W\n0.395266 0.417913 0.620676 W\n0.107143 0.924154 0.893096 W\n0.892857 0.075846 0.106904 W\n0.607143 0.575846 0.606904 W\n0.392857 0.924154 0.106904 W\n0.392857 0.424154 0.393096 W\n0.607143 0.075846 0.893096 W\n0.892857 0.575846 0.393096 W\n0.107143 0.424154 0.606904 W\n0.250000 0.728434 0.500000 Xe\n0.750000 0.271566 0.500000 Xe\n0.750000 0.771566 0.000000 Xe\n0.250000 0.228434 0.000000 Xe\n0.976038 0.706906 0.643843 O\n0.023962 0.293094 0.356157 O\n0.476038 0.793094 0.856157 O\n0.523962 0.706906 0.356157 O\n0.523962 0.206906 0.143843 O\n0.476038 0.293094 0.643843 O\n0.023962 0.793094 0.143843 O\n0.976038 0.206906 0.856157 O\n0.250000 0.036890 0.500000 O\n0.750000 0.963110 0.500000 O\n0.750000 0.463110 0.000000 O\n0.250000 0.536890 0.000000 O\n0.535062 0.721475 0.632049 O\n0.464938 0.278525 0.367951 O\n0.035062 0.778525 0.867951 O\n0.964938 0.721475 0.367951 O\n0.964938 0.221475 0.132049 O\n0.035062 0.278525 0.632049 O\n0.464938 0.778525 0.132049 O\n0.535062 0.221475 0.867951 O\n0.250000 0.481943 0.500000 O\n0.750000 0.518057 0.500000 O\n0.750000 0.018057 0.000000 O\n0.250000 0.981943 0.000000 O\n",
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"formula_full": "Na16 W32 Xe4 O24",
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{
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{
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"structure_string": "K4 Cd2 P4 O14\n1.0\n2.821770 4.953314 0.000000\n-2.821770 4.953314 0.000000\n0.000000 3.719928 12.458782\nK Cd P O\n4 2 4 14\ndirect\n0.940482 0.357681 0.831585 K\n0.059518 0.642319 0.168415 K\n0.642319 0.059518 0.668415 K\n0.357681 0.940482 0.331585 K\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.689322 0.255080 0.369751 P\n0.255080 0.689322 0.869751 P\n0.744920 0.310678 0.130249 P\n0.310678 0.744920 0.630249 P\n0.157385 0.842615 0.750000 O\n0.556005 0.199588 0.120890 O\n0.842615 0.157385 0.250000 O\n0.443995 0.800412 0.879110 O\n0.588112 0.622335 0.134743 O\n0.016376 0.209013 0.054914 O\n0.800412 0.443995 0.379110 O\n0.209013 0.016376 0.554914 O\n0.199588 0.556005 0.620890 O\n0.377665 0.411888 0.365257 O\n0.790987 0.983624 0.445086 O\n0.411888 0.377665 0.865257 O\n0.983624 0.790987 0.945086 O\n0.622335 0.588112 0.634743 O\n",
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{
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"structure_string": "Sr2 Cu1 Pd1\n1.0\n-5.743624 6.008000 8.487450\n5.743624 -6.008000 8.487450\n5.743624 6.008000 -8.487450\nSr Cu Pd\n2 1 1\ndirect\n0.000000 0.262651 0.262651 Sr\n0.000000 0.737349 0.737349 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pd\n",
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{
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