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{
"id": "jvasp-59313",
"created_at": "2022-09-04T14:38:04.582874Z",
"updated_at": "2022-09-04T14:38:04.582893Z",
"structure_string": "Ca12 Al8 Si12 O48\n1.0\n9.742989 -0.000000 -3.444667\n-4.871494 8.437675 -3.444667\n0.000000 0.000000 10.334000\nCa Al Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.250001 0.875000 0.625000 Ca\n0.875001 0.625000 0.250000 Ca\n0.625001 0.875000 0.750000 Ca\n0.875001 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375001 0.750000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.250000 0.375000 Ca\n0.750001 0.625000 0.875000 Ca\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.625001 0.750000 0.375000 Si\n0.750001 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125001 0.875000 0.250000 Si\n0.125001 0.750000 0.875000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.375001 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.605582 0.916524 0.113132 O\n0.394419 0.810943 0.507551 O\n0.386868 0.303392 0.492449 O\n0.303392 0.492449 0.386868 O\n0.894419 0.007551 0.310942 O\n0.113133 0.605582 0.916524 O\n0.196609 0.583477 0.189058 O\n0.310943 0.894419 0.007551 O\n0.507551 0.394419 0.810942 O\n0.916524 0.303392 0.310942 O\n0.810943 0.803392 0.416523 O\n0.394419 0.083476 0.886868 O\n0.689058 0.105581 0.992449 O\n0.803392 0.416524 0.810942 O\n0.886868 0.394419 0.083476 O\n0.105582 0.992450 0.689058 O\n0.696609 0.507551 0.613132 O\n0.416524 0.105581 0.613132 O\n0.613133 0.696609 0.507551 O\n0.886869 0.992450 0.803391 O\n0.083477 0.886868 0.394419 O\n0.803392 0.886868 0.992449 O\n0.992450 0.689058 0.105581 O\n0.992450 0.803392 0.886868 O\n0.689058 0.083476 0.696608 O\n0.105582 0.613132 0.416524 O\n0.416524 0.810943 0.803391 O\n0.583477 0.894419 0.386868 O\n0.083477 0.696609 0.689058 O\n0.696609 0.689058 0.083476 O\n0.303392 0.310943 0.916524 O\n0.605581 0.189058 0.492449 O\n0.189058 0.492449 0.605581 O\n0.386868 0.583477 0.894419 O\n0.492449 0.386868 0.303391 O\n0.113132 0.007551 0.196608 O\n0.916524 0.113132 0.605581 O\n0.583477 0.189058 0.196608 O\n0.196609 0.113132 0.007551 O\n0.007551 0.196609 0.113132 O\n0.310943 0.916524 0.303391 O\n0.894419 0.386868 0.583476 O\n0.492450 0.605582 0.189058 O\n0.507551 0.613132 0.696608 O\n0.613133 0.416524 0.105581 O\n0.810943 0.507551 0.394419 O\n0.007551 0.310943 0.894419 O\n0.189058 0.196609 0.583476 O\n",
"nsites": 80,
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"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.5218327231965616,
"density_atomic": 0.09416868898548741,
"volume": 849.5392774590821,
"volume_molar": 6.395056387509109,
"formula_full": "Ca12 Al8 Si12 O48",
"formula_reduced": "Ca3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.389565233,
"spacegroup": 230
},
{
"id": "jvasp-59088",
"created_at": "2022-09-04T14:38:36.927894Z",
"updated_at": "2022-09-04T14:38:36.927915Z",
"structure_string": "Rb6 Os4 Br18\n1.0\n3.702485 -6.412892 -0.000000\n3.702485 6.412892 0.000000\n-0.000000 -0.000000 17.878576\nRb Os Br\n6 4 18\ndirect\n0.333332 0.666666 0.430482 Rb\n0.666666 0.333332 0.930483 Rb\n0.666666 0.333332 0.569518 Rb\n0.333332 0.666666 0.069518 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.666666 0.333332 0.325879 Os\n0.333332 0.666666 0.825880 Os\n0.666666 0.333332 0.174121 Os\n0.333332 0.666666 0.674121 Os\n0.652997 0.826497 0.592142 Br\n0.173501 0.826498 0.592142 Br\n0.826497 0.652997 0.407859 Br\n0.347002 0.173501 0.407859 Br\n0.652997 0.826497 0.907859 Br\n0.173501 0.347002 0.907859 Br\n0.826498 0.173501 0.407859 Br\n0.347002 0.173501 0.092141 Br\n-0.006462 0.496769 0.750000 Br\n0.826497 0.652997 0.092141 Br\n0.496769 0.503230 0.250000 Br\n0.503230 0.006462 0.750000 Br\n0.173501 0.347002 0.592142 Br\n0.006462 0.503230 0.250000 Br\n0.496769 -0.006462 0.250000 Br\n0.503230 0.496769 0.750000 Br\n0.826498 0.173501 0.092141 Br\n0.173501 0.826498 0.907859 Br\n",
"nsites": 28,
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"elements": [
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"Os",
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],
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"formula_full": "Rb6 Os4 Br18",
"formula_reduced": "Rb3Os2Br9",
"formula_anonymous": "A2B3C9",
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"spacegroup": 194
},
{
"id": "jvasp-95115",
"created_at": "2022-09-04T14:36:17.908056Z",
"updated_at": "2022-09-04T14:36:17.908087Z",
"structure_string": "Tl10 Hg3 Cl16\n1.0\n8.001061 0.000001 -2.695372\n-0.908009 7.949371 -2.695372\n0.033118 0.037115 13.321346\nTl Hg Cl\n10 3 16\ndirect\n0.455759 0.922986 0.178150 Tl\n0.264100 0.264100 0.528199 Tl\n0.922986 0.722390 0.178150 Tl\n0.077014 0.277609 0.821850 Tl\n0.744838 0.544240 0.821851 Tl\n0.722390 0.255162 0.178150 Tl\n0.735900 0.735899 0.471801 Tl\n0.277609 0.744837 0.821851 Tl\n0.255162 0.455759 0.178150 Tl\n0.544241 0.077013 0.821850 Tl\n0.000000 0.000000 0.000000 Hg\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.512572 0.348830 0.369466 Cl\n0.600225 0.600225 0.200451 Cl\n0.143105 0.979364 0.630535 Cl\n0.149053 0.671921 0.000000 Cl\n0.671921 0.850947 0.000000 Cl\n0.100449 0.100449 0.200898 Cl\n0.020635 0.512571 0.369466 Cl\n0.487428 0.651169 0.630535 Cl\n0.651170 0.143105 0.630535 Cl\n0.979364 0.487428 0.630535 Cl\n0.856895 0.020635 0.369466 Cl\n0.850947 0.328079 0.000000 Cl\n0.328079 0.149053 0.000000 Cl\n0.399775 0.399774 0.799549 Cl\n0.348830 0.856894 0.369466 Cl\n0.899551 0.899550 0.799102 Cl\n",
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"elements": [
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"Hg",
"Cl"
],
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"density_atomic": 0.03416250862692947,
"volume": 848.883795879674,
"volume_molar": 17.627923129898292,
"formula_full": "Tl10 Hg3 Cl16",
"formula_reduced": "Tl10Hg3Cl16",
"formula_anonymous": "A3B10C16",
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"spacegroup": 87
},
{
"id": "jvasp-26772",
"created_at": "2022-09-04T14:38:14.741582Z",
"updated_at": "2022-09-04T14:38:14.741617Z",
"structure_string": "Rb16 Zn8 O16\n1.0\n0.000000 9.570366 0.091825\n6.338679 0.000000 0.000000\n0.000000 -7.784902 -14.051340\nRb Zn O\n16 8 16\ndirect\n0.683821 0.583240 0.762041 Rb\n0.683821 0.916760 0.262041 Rb\n0.564856 0.437374 0.119768 Rb\n0.860511 0.822785 0.528272 Rb\n0.922858 0.138495 0.163937 Rb\n0.316179 0.083240 0.737958 Rb\n0.860511 0.677215 0.028272 Rb\n0.564856 0.062626 0.619768 Rb\n0.435144 0.937374 0.380231 Rb\n0.435144 0.562626 0.880231 Rb\n0.316179 0.416760 0.237958 Rb\n0.139490 0.322785 0.971727 Rb\n0.077142 0.861505 0.836062 Rb\n0.077142 0.638495 0.336062 Rb\n0.922859 0.361505 0.663937 Rb\n0.139489 0.177215 0.471727 Rb\n0.412316 0.946826 0.040193 Zn\n0.758087 0.377641 0.368392 Zn\n0.587685 0.053174 0.959807 Zn\n0.241913 0.622359 0.631608 Zn\n0.758087 0.122359 0.868392 Zn\n0.587685 0.446826 0.459807 Zn\n0.241913 0.877641 0.131608 Zn\n0.412316 0.553174 0.540193 Zn\n0.255076 0.778982 0.529429 O\n0.384906 0.106500 0.142493 O\n0.142002 0.689026 0.702159 O\n0.615095 0.893500 0.857507 O\n0.142002 0.810974 0.202159 O\n0.744924 0.278982 0.970571 O\n0.363121 0.134145 0.926695 O\n0.615095 0.606500 0.357507 O\n0.384906 0.393500 0.642493 O\n0.255076 0.721018 0.029429 O\n0.857999 0.310974 0.297841 O\n0.857999 0.189026 0.797841 O\n0.744924 0.221018 0.470571 O\n0.636880 0.865856 0.073305 O\n0.363120 0.365855 0.426695 O\n0.636880 0.634145 0.573305 O\n",
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"elements": [
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"Zn",
"O"
],
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"density": 4.204358399557271,
"density_atomic": 0.04717693465979038,
"volume": 847.8719587962677,
"volume_molar": 12.76501070582011,
"formula_full": "Rb16 Zn8 O16",
"formula_reduced": "Rb2ZnO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"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,
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"elements": [
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"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
},
{
"id": "jvasp-97973",
"created_at": "2022-09-04T14:36:01.624990Z",
"updated_at": "2022-09-04T14:36:01.625021Z",
"structure_string": "Mg16 Si16 O48\n1.0\n18.372208 0.000000 0.012978\n0.000000 8.843102 0.000000\n0.006382 0.000000 5.199006\nMg Si O\n16 16 48\ndirect\n0.874295 0.846125 0.072122 Mg\n0.380251 0.011358 0.855483 Mg\n0.619749 0.511357 0.644519 Mg\n0.619749 0.988642 0.144518 Mg\n0.380251 0.488642 0.355483 Mg\n0.625353 0.153740 0.642763 Mg\n0.625354 0.346259 0.142762 Mg\n0.374646 0.846259 0.357239 Mg\n0.374646 0.653740 0.857239 Mg\n0.126649 0.513004 0.931222 Mg\n0.126649 0.986996 0.431221 Mg\n0.873351 0.486996 0.068779 Mg\n0.874295 0.653875 0.572123 Mg\n0.125705 0.153875 0.927879 Mg\n0.125705 0.346125 0.427878 Mg\n0.873351 0.013004 0.568780 Mg\n0.772994 0.339630 0.490804 Si\n0.473185 0.162956 0.306787 Si\n0.526815 0.662956 0.193214 Si\n0.526815 0.837044 0.693215 Si\n0.473185 0.337044 0.806787 Si\n0.772994 0.160370 0.990804 Si\n0.227006 0.839630 0.009197 Si\n0.227006 0.660369 0.509198 Si\n0.725955 0.839551 0.423551 Si\n0.725955 0.660448 0.923551 Si\n0.274045 0.160449 0.576451 Si\n0.274045 0.339551 0.076450 Si\n0.977475 0.158889 0.267351 Si\n0.022525 0.658889 0.232650 Si\n0.022525 0.841110 0.732650 Si\n0.977475 0.341111 0.767352 Si\n0.198962 0.799196 0.709357 O\n0.185969 0.510336 0.608051 O\n0.814031 0.010336 0.891951 O\n0.683939 0.158811 0.980593 O\n0.185969 0.989664 0.108050 O\n0.316061 0.658811 0.519409 O\n0.801038 0.299196 0.790645 O\n0.683939 0.341189 0.480592 O\n0.814031 0.489664 0.391950 O\n0.801038 0.200804 0.290644 O\n0.437931 0.662537 0.191442 O\n0.562069 0.337463 0.808559 O\n0.437931 0.837463 0.691443 O\n0.562069 0.162537 0.308559 O\n0.433737 0.483149 0.688888 O\n0.566263 0.983149 0.811114 O\n0.566263 0.516851 0.311114 O\n0.433737 0.016851 0.188887 O\n0.446633 0.191363 0.615883 O\n0.553367 0.691363 0.884119 O\n0.316061 0.841189 0.019409 O\n0.198962 0.700804 0.209357 O\n0.304558 0.289764 0.369794 O\n0.937420 -0.001343 0.247098 O\n0.695442 0.710236 0.630207 O\n0.065851 0.340260 0.760865 O\n0.934149 0.840260 0.739137 O\n0.934149 0.659740 0.239137 O\n0.065851 0.159740 0.260864 O\n0.937420 0.501343 0.747099 O\n0.062580 0.001343 0.752903 O\n0.062580 0.498657 0.252903 O\n0.553367 0.808637 0.384118 O\n0.945757 0.216391 0.554963 O\n0.054243 0.716391 0.945038 O\n0.054243 0.783609 0.445038 O\n0.945757 0.283609 0.054963 O\n0.185580 0.162211 0.585952 O\n0.814420 0.662211 0.914050 O\n0.814420 0.837789 0.414050 O\n0.185580 0.337789 0.085951 O\n0.314415 0.002166 0.540323 O\n0.685584 0.502165 0.959679 O\n0.685584 0.997834 0.459678 O\n0.314416 0.497834 0.040322 O\n0.304558 0.210236 0.869794 O\n0.695442 0.789764 0.130207 O\n0.446633 0.308637 0.115882 O\n",
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.1576790110005772,
"density_atomic": 0.09471179269038539,
"volume": 844.6677834672762,
"volume_molar": 6.358385359346423,
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