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{
"id": "jvasp-97696",
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{
"id": "jvasp-9770",
"created_at": "2022-09-04T14:38:13.982476Z",
"updated_at": "2022-09-04T14:38:13.982496Z",
"structure_string": "Na2 Nb2 Cu4 S8\n1.0\n5.299724 -0.000000 -1.598049\n0.000000 7.480745 0.000000\n-0.068124 0.000000 9.361028\nNa Nb Cu S\n2 2 4 8\ndirect\n0.720755 0.750000 0.656860 Na\n0.063896 0.250000 0.343140 Na\n0.882723 0.750000 0.228779 Nb\n0.653944 0.250000 0.771221 Nb\n0.748715 0.000000 -0.000000 Cu\n0.748715 0.500000 -0.000000 Cu\n0.375051 0.750000 0.215593 Cu\n0.159459 0.250000 0.784408 Cu\n0.238224 0.750000 0.430314 S\n0.807910 0.250000 0.569687 S\n0.629046 0.001070 0.217915 S\n0.411132 -0.001070 0.782085 S\n0.001898 0.250000 0.991350 S\n0.010548 0.750000 0.008650 S\n0.411132 0.501070 0.782085 S\n0.629046 0.498930 0.217915 S\n",
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{
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"updated_at": "2022-09-04T14:35:46.934505Z",
"structure_string": "Na8 Co2 O8\n1.0\n5.600294 -0.016238 0.919696\n1.841936 5.073847 1.824524\n0.013167 0.015189 8.648298\nNa Co O\n8 2 8\ndirect\n0.963959 0.789636 0.350718 Na\n0.976277 0.603813 0.761076 Na\n0.991131 0.363387 0.175717 Na\n0.480937 0.892402 0.144240 Na\n0.973502 0.241731 0.566920 Na\n0.468585 0.078237 0.733831 Na\n0.453780 0.318699 0.319187 Na\n0.471442 0.440237 0.928019 Na\n0.441525 0.684282 0.501573 Co\n0.003379 0.997745 0.993366 Co\n0.204096 0.672637 0.109118 O\n0.865973 0.995815 0.819732 O\n0.198061 0.210205 0.943249 O\n0.578880 0.686216 0.675226 O\n0.246815 0.471853 0.551664 O\n0.240836 0.009394 0.385807 O\n0.699120 0.547047 0.362845 O\n0.745805 0.134966 0.132115 O\n",
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{
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"structure_string": "Ba12 Mn10 O32\n1.0\n5.738801 0.000000 0.000000\n-2.869401 6.638510 -0.000000\n0.000000 -0.000000 20.099536\nBa Mn O\n12 10 32\ndirect\n0.121408 0.242815 0.839358 Ba\n0.645685 0.291370 0.981266 Ba\n0.354315 0.708630 0.018734 Ba\n0.854315 0.708630 0.481266 Ba\n0.145685 0.291370 0.518734 Ba\n0.914174 0.828347 0.678509 Ba\n0.878592 0.757185 0.160642 Ba\n0.585826 0.171653 0.178509 Ba\n0.414174 0.828347 0.821491 Ba\n0.621408 0.242815 0.660642 Ba\n0.378592 0.757185 0.339358 Ba\n0.085826 0.171653 0.321491 Ba\n0.877200 0.754401 0.906291 Mn\n0.122800 0.245599 0.093709 Mn\n0.622800 0.245599 0.406291 Mn\n0.377200 0.754401 0.593709 Mn\n0.000000 0.000000 0.000000 Mn\n0.749881 0.499762 0.811126 Mn\n0.750119 0.500238 0.311126 Mn\n0.249881 0.499762 0.688874 Mn\n0.500000 0.000000 0.500000 Mn\n0.250119 0.500238 0.188874 Mn\n0.884975 0.769950 0.314149 O\n0.588092 0.176185 0.316016 O\n0.411908 0.823815 0.683984 O\n0.615025 0.230050 0.814149 O\n0.384975 0.769950 0.185851 O\n0.943005 0.450996 0.385331 O\n0.987689 0.475379 0.250000 O\n0.492009 0.549004 0.614669 O\n0.556995 0.549004 0.885331 O\n0.007991 0.450996 0.114669 O\n0.056995 0.549004 0.614669 O\n0.507991 0.450996 0.385331 O\n0.443005 0.450996 0.114669 O\n0.992009 0.549004 0.885331 O\n0.794324 0.037586 0.069274 O\n0.756738 0.962414 0.930726 O\n0.705676 0.962414 0.569274 O\n0.743262 0.037586 0.430726 O\n0.205676 0.962414 0.930726 O\n0.243262 0.037586 0.069274 O\n0.294324 0.037586 0.430726 O\n0.256738 0.962414 0.569274 O\n0.855096 0.710193 0.002516 O\n0.144904 0.289807 -0.002516 O\n0.644904 0.289807 0.502516 O\n0.355096 0.710193 0.497484 O\n0.911908 0.823815 0.816017 O\n0.088092 0.176185 0.183984 O\n0.012311 0.524621 0.750000 O\n0.487689 0.475379 0.250000 O\n0.512311 0.524621 0.750000 O\n0.115025 0.230050 0.685851 O\n",
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{
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"updated_at": "2022-09-04T14:35:51.241929Z",
"structure_string": "Tl8 Sn4 O12\n1.0\n3.291550 -0.000000 0.000000\n-0.000000 10.321840 0.000000\n0.000000 0.000000 12.539662\nTl Sn O\n8 4 12\ndirect\n0.750000 0.132687 0.893625 Tl\n0.250000 0.867313 0.106375 Tl\n0.750000 0.632687 0.606375 Tl\n0.250000 0.367313 0.393625 Tl\n0.750000 0.291261 0.649922 Tl\n0.250000 0.708739 0.350078 Tl\n0.750000 0.791261 0.850078 Tl\n0.250000 0.208739 0.149922 Tl\n0.250000 0.959505 0.610903 Sn\n0.750000 0.040495 0.389097 Sn\n0.250000 0.459505 0.889097 Sn\n0.750000 0.540495 0.110903 Sn\n0.250000 0.787402 0.691531 O\n0.750000 0.392501 0.991224 O\n0.250000 0.607499 0.008776 O\n0.750000 0.892501 0.508776 O\n0.250000 0.107499 0.491224 O\n0.750000 0.042254 0.692138 O\n0.250000 0.957746 0.307862 O\n0.750000 0.542254 0.807862 O\n0.250000 0.457746 0.192138 O\n0.250000 0.287402 0.808469 O\n0.750000 0.712598 0.191531 O\n0.750000 0.212598 0.308469 O\n",
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{
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"structure_string": "Pb5 I2 F8\n1.0\n4.252751 -0.018546 18.741044\n2.083956 3.707203 18.741044\n-0.031859 -0.018546 19.217482\nPb I F\n5 2 8\ndirect\n0.005651 0.005650 0.005650 Pb\n0.388516 0.388514 0.388515 Pb\n0.475067 0.475064 0.475066 Pb\n0.191250 0.191249 0.191250 Pb\n0.919262 0.919257 0.919261 Pb\n0.761858 0.761854 0.761857 I\n0.626046 0.626043 0.626045 I\n0.146708 0.146707 0.146708 F\n0.242442 0.242441 0.242442 F\n0.342340 0.342338 0.342340 F\n0.517729 0.517726 0.517728 F\n0.879075 0.879070 0.879074 F\n0.047989 0.047989 0.047989 F\n0.694067 0.694063 0.694066 F\n0.828215 0.828211 0.828214 F\n",
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"created_at": "2022-09-04T14:35:54.874600Z",
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"structure_string": "Th4 Te8 O24\n1.0\n7.230619 0.044980 0.000000\n-2.274013 6.988747 0.000000\n0.000000 0.000000 11.325364\nTh Te O\n4 8 24\ndirect\n0.740636 0.992171 0.908227 Th\n0.759365 0.507829 0.408227 Th\n0.259365 0.007829 0.091773 Th\n0.240635 0.492171 0.591772 Th\n0.264754 0.527902 0.925081 Te\n0.764754 0.027902 0.574919 Te\n0.735247 0.472098 0.074919 Te\n0.235247 0.972098 0.425081 Te\n0.245446 0.451936 0.273741 Te\n0.745446 0.951936 0.226259 Te\n0.754555 0.548065 0.726258 Te\n0.254554 0.048065 0.773741 Te\n0.821884 0.307737 0.970829 O\n0.686165 0.117689 0.718939 O\n0.813835 0.382312 0.218939 O\n0.963378 0.832077 0.408332 O\n0.536623 0.667923 0.908332 O\n0.036622 0.167923 0.591668 O\n0.463378 0.332077 0.091668 O\n0.321884 0.807737 0.529170 O\n0.178116 0.692263 0.029171 O\n0.678116 0.192263 0.470829 O\n0.426845 0.030447 0.899393 O\n0.910194 0.919686 0.098829 O\n0.573156 0.969554 0.100607 O\n0.926845 0.530447 0.600607 O\n0.089806 0.080314 0.901170 O\n0.410194 0.419686 0.401170 O\n0.186165 0.617689 0.781060 O\n0.589807 0.580315 0.598829 O\n0.356785 0.315413 0.745703 O\n0.143215 0.184588 0.245704 O\n0.643215 0.684588 0.254296 O\n0.856786 0.815413 0.754296 O\n0.073156 0.469553 0.399393 O\n0.313835 0.882312 0.281061 O\n",
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"created_at": "2022-09-04T14:35:59.289940Z",
"updated_at": "2022-09-04T14:35:59.289967Z",
"structure_string": "Rb4 Cd2 P4 Se12\n1.0\n6.742601 -0.081175 0.000000\n-1.224224 7.614625 0.000000\n0.000000 0.000000 12.690306\nRb Cd P Se\n4 2 4 12\ndirect\n0.747660 0.018091 0.814554 Rb\n0.752341 0.481911 0.314554 Rb\n0.252341 0.981911 0.185447 Rb\n0.247660 0.518091 0.685447 Rb\n0.500000 0.500001 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.520007 0.871149 0.458200 P\n0.979994 0.628853 0.958200 P\n0.020007 0.371149 0.041800 P\n0.479993 0.128852 0.541800 P\n0.203428 0.450959 0.184218 Se\n0.688773 0.728130 0.569929 Se\n0.188772 0.228129 0.930072 Se\n0.311228 0.271872 0.430072 Se\n0.793177 0.263960 0.569523 Se\n0.706823 0.236041 0.069523 Se\n0.206824 0.736041 0.430477 Se\n0.293178 0.763960 0.930478 Se\n0.703428 0.950959 0.315782 Se\n0.796573 0.549043 0.815782 Se\n0.296573 0.049042 0.684218 Se\n0.811228 0.771872 0.069928 Se\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"P",
"Se"
],
"chemical_system": "Cd-P-Rb-Se",
"density": 4.182972774180462,
"density_atomic": 0.0338310926263946,
"volume": 650.2893726475706,
"volume_molar": 17.80060971279893,
"formula_full": "Rb4 Cd2 P4 Se12",
"formula_reduced": "Rb2Cd(PSe3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.1009382681818185,
"spacegroup": 14
},
{
"id": "jvasp-97715",
"created_at": "2022-09-04T14:36:01.940025Z",
"updated_at": "2022-09-04T14:36:01.940045Z",
"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n8.791259 0.000000 -2.777034\n0.000000 9.615205 0.000000\n0.034519 0.000000 9.988483\nLi B H C N O\n4 4 60 20 4 12\ndirect\n0.852451 0.677269 0.815270 Li\n0.647549 0.177269 0.184731 Li\n0.147549 0.322731 0.184730 Li\n0.352451 0.822731 0.815270 Li\n0.408296 0.337422 0.221972 B\n0.091704 0.837422 0.778028 B\n0.908296 0.162578 0.221972 B\n0.591704 0.662578 0.778028 B\n0.839505 0.102067 0.296088 H\n0.340361 0.227960 0.178387 H\n0.476354 0.368101 0.951885 H\n0.034394 0.210501 0.510208 H\n0.023646 0.868101 0.048115 H\n0.199204 0.300739 0.494843 H\n0.147971 0.524518 0.962397 H\n0.837193 0.594102 0.175574 H\n0.337982 0.508800 0.746841 H\n0.965606 0.789499 0.489793 H\n0.259809 0.083576 0.658425 H\n0.486002 0.867728 0.589213 H\n0.159639 0.727960 0.821613 H\n0.385559 0.495363 0.586802 H\n0.699204 0.199261 0.494844 H\n0.840361 0.272040 0.178387 H\n0.594711 0.586468 0.877544 H\n0.852029 0.475482 0.037603 H\n0.939833 0.344616 0.648642 H\n0.780903 0.411585 0.407510 H\n0.523646 0.631898 0.048115 H\n0.013999 0.367729 0.410787 H\n0.162018 0.008801 0.253159 H\n0.565423 0.319249 0.818135 H\n0.300796 0.800738 0.505156 H\n0.647971 0.975481 0.962397 H\n0.434577 0.680751 0.181865 H\n0.614442 0.504637 0.413198 H\n0.534394 0.289499 0.510208 H\n0.280903 0.088415 0.407510 H\n0.060167 0.655384 0.351358 H\n0.662807 0.094102 0.824427 H\n0.240191 0.583575 0.341575 H\n0.740191 0.916424 0.341575 H\n0.759809 0.416424 0.658426 H\n0.339505 0.397933 0.296087 H\n0.465606 0.710500 0.489792 H\n0.986002 0.632271 0.589213 H\n0.094711 0.913531 0.877544 H\n0.885559 0.004637 0.586802 H\n0.560167 0.844615 0.351358 H\n0.065423 0.180751 0.818135 H\n0.352029 0.024518 0.037603 H\n0.976354 0.131898 0.951886 H\n0.513999 0.132271 0.410787 H\n0.934577 0.819248 0.181865 H\n0.837982 0.991199 0.746841 H\n0.405290 0.413531 0.122456 H\n0.219097 0.588414 0.592490 H\n0.114442 -0.004637 0.413198 H\n0.719097 0.911585 0.592491 H\n0.439833 0.155384 0.648642 H\n0.660495 0.602066 0.703913 H\n0.659639 0.772039 0.821614 H\n0.662018 0.491199 0.253160 H\n0.337193 0.905898 0.175573 H\n0.162807 0.405898 0.824427 H\n0.800796 0.699261 0.505157 H\n0.905290 0.086468 0.122457 H\n0.160495 0.897933 0.703913 H\n0.162079 0.065571 0.348232 C\n0.004340 0.785062 0.115318 C\n0.871629 0.377144 0.717330 C\n0.094422 0.440151 0.891840 C\n0.837921 0.934429 0.651769 C\n0.337921 0.565570 0.651768 C\n0.995660 0.214937 0.884683 C\n0.504340 0.714937 0.115318 C\n0.495660 0.285063 0.884682 C\n0.405578 0.940150 0.108160 C\n0.662079 0.434429 0.348232 C\n0.918849 0.728147 0.562128 C\n0.905578 0.559849 0.108161 C\n0.418849 0.771853 0.562128 C\n0.581151 0.228147 0.437872 C\n0.628371 0.877143 0.282670 C\n0.081151 0.271853 0.437872 C\n0.594422 0.059849 0.891840 C\n0.371629 0.122856 0.717330 C\n0.128371 0.622856 0.282670 C\n0.573457 0.306481 0.310269 N\n0.073457 0.193519 0.310269 N\n0.926543 0.806481 0.689731 N\n0.426543 0.693518 0.689731 N\n0.148988 0.737033 0.199988 O\n0.449274 0.011752 0.806059 O\n0.648988 0.762967 0.199988 O\n0.572894 0.174950 0.974836 O\n0.550726 0.988247 0.193941 O\n0.072894 0.325050 0.974836 O\n0.949275 0.488248 0.806059 O\n0.427106 0.825050 0.025164 O\n0.851012 0.262967 0.800012 O\n0.351012 0.237033 0.800012 O\n0.927106 0.674949 0.025164 O\n0.050726 0.511752 0.193941 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Li",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-Li-N-O",
"density": 1.2174754299368726,
"density_atomic": 0.12304113725909664,
"volume": 845.2457634636428,
"volume_molar": 4.8944124657420405,
"formula_full": "Li4 B4 H60 C20 N4 O12",
"formula_reduced": "LiBH15C5NO3",
"formula_anonymous": "ABCD3E5F15",
"energy_above_hull": 4.234093705128205,
"spacegroup": 14
}
]
}