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{
"id": "jvasp-98644",
"created_at": "2022-09-04T14:35:57.481754Z",
"updated_at": "2022-09-04T14:35:57.481781Z",
"structure_string": "Li12 P12 H12 O42\n1.0\n7.901822 4.562119 4.118941\n-7.901822 4.562119 4.118941\n-0.000000 -9.124238 4.118941\nLi P H O\n12 12 12 42\ndirect\n0.813165 0.186834 0.500000 Li\n0.761098 0.209354 0.761098 Li\n0.761098 0.761098 0.209354 Li\n0.209354 0.761098 0.761098 Li\n0.238902 0.238902 0.790646 Li\n0.790646 0.238902 0.238902 Li\n0.238902 0.790646 0.238902 Li\n0.500000 0.186834 0.813165 Li\n0.813165 0.500000 0.186834 Li\n0.500000 0.813165 0.186834 Li\n0.186834 0.500000 0.813165 Li\n0.186834 0.813165 0.500000 Li\n0.511506 0.698514 0.885113 P\n0.511506 0.885113 0.698514 P\n0.698514 0.511506 0.885113 P\n0.885113 0.698514 0.511506 P\n0.698514 0.885113 0.511506 P\n0.885113 0.511506 0.698514 P\n0.301486 0.114887 0.488494 P\n0.301486 0.488494 0.114887 P\n0.114887 0.301486 0.488494 P\n0.488494 0.301486 0.114887 P\n0.114887 0.488494 0.301486 P\n0.488494 0.114887 0.301486 P\n0.929831 0.028475 0.285528 H\n0.929831 0.285528 0.028475 H\n0.028475 0.929831 0.285528 H\n0.285528 0.028475 0.929831 H\n0.028475 0.285528 0.929831 H\n0.285528 0.929831 0.028475 H\n0.714472 0.971525 0.070169 H\n0.971525 0.070169 0.714472 H\n0.971525 0.714472 0.070169 H\n0.070169 0.971525 0.714472 H\n0.714472 0.070169 0.971525 H\n0.070169 0.714472 0.971525 H\n0.349703 0.657661 0.838203 O\n0.657661 0.838203 0.349703 O\n0.166647 0.448651 0.448651 O\n0.448651 0.448651 0.166647 O\n0.448651 0.166647 0.448651 O\n0.833353 0.551349 0.551349 O\n0.551349 0.551349 0.833353 O\n0.551349 0.833353 0.551349 O\n0.577123 0.789749 0.789749 O\n0.789749 0.577123 0.789749 O\n0.422877 0.210250 0.210250 O\n0.210250 0.210250 0.422877 O\n0.210250 0.422877 0.210250 O\n0.747996 0.073351 0.073351 O\n0.073351 0.073351 0.747996 O\n0.073351 0.747996 0.073351 O\n0.252003 0.926649 0.926649 O\n0.838203 0.349703 0.657661 O\n0.789749 0.789749 0.577123 O\n0.349703 0.838203 0.657661 O\n0.219470 0.956405 0.402657 O\n0.838203 0.657661 0.349703 O\n0.956405 0.402657 0.219470 O\n0.402656 0.219470 0.956405 O\n0.926649 0.926649 0.252003 O\n0.956405 0.219470 0.402657 O\n0.219470 0.402656 0.956405 O\n0.402657 0.956405 0.219470 O\n0.043595 0.597343 0.780530 O\n0.597343 0.780530 0.043594 O\n0.657661 0.349703 0.838203 O\n0.780530 0.043595 0.597343 O\n0.780530 0.597343 0.043594 O\n0.597343 0.043595 0.780530 O\n0.161797 0.342339 0.650297 O\n0.342339 0.650297 0.161797 O\n0.650297 0.161797 0.342339 O\n0.161797 0.650297 0.342339 O\n0.650297 0.342339 0.161797 O\n0.342339 0.161797 0.650297 O\n0.043595 0.780530 0.597343 O\n0.926649 0.252003 0.926649 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P",
"density": 2.1230496666492473,
"density_atomic": 0.08755156819742106,
"volume": 890.9035167036287,
"volume_molar": 6.878392796369568,
"formula_full": "Li12 P12 H12 O42",
"formula_reduced": "Li2P2H2O7",
"formula_anonymous": "A2B2C2D7",
"energy_above_hull": 2.615270423076923,
"spacegroup": 166
},
{
"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",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.1576790110005772,
"density_atomic": 0.09471179269038539,
"volume": 844.6677834672762,
"volume_molar": 6.358385359346423,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.4200916300000002,
"spacegroup": 14
},
{
"id": "jvasp-97685",
"created_at": "2022-09-04T14:36:00.983043Z",
"updated_at": "2022-09-04T14:36:00.983071Z",
"structure_string": "Ca12 Mn8 Si12 O48\n1.0\n9.882427 0.000000 -3.493966\n-4.941214 8.558433 -3.493966\n-0.000000 -0.000000 10.481897\nCa Mn Si O\n12 8 12 48\ndirect\n0.875001 0.625000 0.250000 Ca\n0.625001 0.875000 0.749999 Ca\n0.875000 0.749999 0.624999 Ca\n0.625000 0.249999 0.875000 Ca\n0.750001 0.625000 0.875000 Ca\n0.750001 0.125000 0.375000 Ca\n0.250001 0.375000 0.125000 Ca\n0.250000 0.875000 0.624999 Ca\n0.375000 0.749999 0.125000 Ca\n0.125000 0.249999 0.374999 Ca\n0.375001 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 1.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 1.000000 Mn\n0.000000 0.000000 0.500001 Mn\n0.000000 0.500000 1.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250001 0.125000 0.875001 Si\n0.625000 0.749999 0.375000 Si\n0.250000 0.625000 0.374999 Si\n0.375001 0.625000 0.750000 Si\n0.875001 0.125000 0.750000 Si\n0.750001 0.375000 0.625000 Si\n0.125000 0.749999 0.875000 Si\n0.625001 0.375000 0.250000 Si\n0.375000 0.249999 0.625000 Si\n0.750001 0.875000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.875000 0.249999 0.125000 Si\n0.194251 0.204795 0.588431 O\n0.795205 0.411569 0.805749 O\n0.010545 0.305749 0.894181 O\n0.116364 0.605820 0.911569 O\n0.204795 0.588431 0.194251 O\n0.204796 0.116364 0.010545 O\n0.588431 0.194251 0.204795 O\n0.605820 0.194251 0.489456 O\n0.704796 0.694250 0.088431 O\n0.911570 0.295205 0.305749 O\n0.805750 0.795205 0.411569 O\n0.105820 0.616363 0.411569 O\n0.694251 0.088431 0.704795 O\n0.088432 0.704795 0.694251 O\n0.989456 0.795205 0.883635 O\n0.805750 0.510545 0.394180 O\n0.411569 0.105820 0.616364 O\n0.394181 0.805749 0.510544 O\n0.883636 0.989455 0.795204 O\n0.616364 0.411569 0.105820 O\n0.105820 0.989455 0.694251 O\n0.394180 0.088431 0.883636 O\n0.088432 0.883636 0.394180 O\n0.510544 0.616363 0.704795 O\n0.616364 0.704795 0.510544 O\n0.694251 0.105820 0.989455 O\n0.510544 0.394180 0.805749 O\n0.305749 0.911568 0.295204 O\n0.411570 0.805749 0.795205 O\n0.295205 0.489455 0.383635 O\n0.010545 0.204795 0.116364 O\n0.194251 0.489455 0.605819 O\n0.588431 0.894180 0.383635 O\n0.116364 0.010545 0.204795 O\n0.489456 0.605820 0.194251 O\n0.383636 0.588431 0.894180 O\n0.894181 0.010545 0.305749 O\n0.795205 0.883636 0.989455 O\n0.605820 0.911568 0.116363 O\n0.489456 0.383636 0.295204 O\n0.383637 0.295205 0.489455 O\n0.305750 0.894180 0.010544 O\n0.295205 0.305749 0.911569 O\n0.704796 0.510545 0.616363 O\n0.989456 0.694250 0.105819 O\n0.883636 0.394180 0.088430 O\n0.911570 0.116364 0.605820 O\n0.894180 0.383636 0.588431 O\n",
"nsites": 80,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.793763020080778,
"density_atomic": 0.09023857511521388,
"volume": 886.5388210957278,
"volume_molar": 6.673576962303662,
"formula_full": "Ca12 Mn8 Si12 O48",
"formula_reduced": "Ca3Mn2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
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"spacegroup": 230
},
{
"id": "jvasp-96870",
"created_at": "2022-09-04T14:35:53.925279Z",
"updated_at": "2022-09-04T14:35:53.925305Z",
"structure_string": "Li12 B20 H8 O40\n1.0\n6.834814 0.000000 0.000000\n-0.000000 6.834814 0.000000\n-0.000000 0.000000 14.543293\nLi B H O\n12 20 8 40\ndirect\n0.639040 0.348858 0.342837 Li\n0.305901 0.305901 0.000000 Li\n0.194099 0.805900 0.250000 Li\n0.805900 0.194099 0.750000 Li\n0.139040 0.151142 0.407163 Li\n0.860959 0.848858 0.907163 Li\n0.694099 0.694099 0.500000 Li\n0.651142 0.360959 0.157163 Li\n0.151142 0.139040 0.592837 Li\n0.848858 0.860959 0.092837 Li\n0.360959 0.651142 0.842837 Li\n0.348858 0.639040 0.657163 Li\n0.251775 0.008218 0.894542 B\n0.561886 0.561886 0.000000 B\n0.438113 0.438113 0.500000 B\n0.938113 0.061887 0.250000 B\n0.061887 0.938113 0.750000 B\n0.008218 0.251775 0.105457 B\n0.991781 0.748224 0.605457 B\n0.248225 0.508218 0.355457 B\n0.751775 0.491781 0.855457 B\n0.748224 0.991781 0.394542 B\n0.241443 0.751482 0.476798 B\n0.508218 0.248225 0.644542 B\n0.251482 0.258557 0.226798 B\n0.748517 0.741442 0.726798 B\n0.758557 0.248518 0.976798 B\n0.258557 0.251482 0.773202 B\n0.741442 0.748517 0.273202 B\n0.248518 0.758557 0.023202 B\n0.751482 0.241443 0.523202 B\n0.491781 0.751775 0.144542 B\n0.505290 0.911072 0.736896 H\n0.588928 0.005290 0.986896 H\n0.494709 0.088928 0.236896 H\n0.411072 0.994709 0.486896 H\n0.005290 0.588928 0.013104 H\n0.088928 0.494709 0.763104 H\n0.911072 0.505290 0.263104 H\n0.994709 0.411072 0.513104 H\n0.730372 0.035836 0.988175 O\n0.269627 0.964164 0.488175 O\n0.535836 0.769627 0.738175 O\n0.464164 0.230372 0.238175 O\n0.824317 0.125671 0.332627 O\n0.175682 0.874328 0.832627 O\n0.625671 0.675682 0.082628 O\n0.374328 0.324317 0.582627 O\n0.125671 0.824317 0.667372 O\n0.675682 0.625671 0.917372 O\n0.324317 0.374328 0.417372 O\n0.700524 0.224334 0.621892 O\n0.299475 0.775666 0.121892 O\n0.724334 0.799475 0.371892 O\n0.275666 0.200524 0.871892 O\n0.775666 0.299475 0.878107 O\n0.224334 0.700524 0.378107 O\n0.874328 0.175682 0.167372 O\n0.230372 0.464164 0.761824 O\n0.035836 0.730372 0.011824 O\n0.964164 0.269627 0.511824 O\n0.799475 0.724334 0.628107 O\n0.646378 0.405193 0.480156 O\n0.353621 0.594806 0.980156 O\n0.905193 0.853621 0.230156 O\n0.094807 0.146379 0.730156 O\n0.594806 0.353621 0.019844 O\n0.405193 0.646378 0.519844 O\n0.853621 0.905193 0.769844 O\n0.146379 0.094807 0.269844 O\n0.693452 0.049700 0.480947 O\n0.306547 0.950299 0.980947 O\n0.549700 0.806547 0.230947 O\n0.450299 0.193453 0.730947 O\n0.950299 0.306547 0.019053 O\n0.049700 0.693452 0.519053 O\n0.806547 0.549700 0.769053 O\n0.193453 0.450299 0.269053 O\n0.769627 0.535836 0.261824 O\n0.200524 0.275666 0.128108 O\n",
"nsites": 80,
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"elements": [
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"B",
"H",
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],
"chemical_system": "B-H-Li-O",
"density": 2.315985177651381,
"density_atomic": 0.11775350214379963,
"volume": 679.3853137574171,
"volume_molar": 5.114192487154912,
"formula_full": "Li12 B20 H8 O40",
"formula_reduced": "Li3B5(HO5)2",
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},
{
"id": "jvasp-87161",
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