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{
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{
"id": "mp-1182388",
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"structure_string": "Ba2 V4 P4 H16 O28\n1.0\n5.006949 0.000000 -5.024300\n0.000000 14.013462 0.000000\n-0.360124 0.000000 9.684931\nBa V P H O\n2 4 4 16 28\ndirect\n0.421618 0.713223 0.425107 Ba\n0.421618 0.286777 0.925107 Ba\n0.015227 0.555293 0.626727 V\n0.015227 0.444707 0.126727 V\n0.549315 0.999114 0.822607 V\n0.549315 0.000886 0.322607 V\n0.494212 0.508219 0.646347 P\n0.494212 0.491781 0.146347 P\n0.999647 0.963782 0.328426 P\n0.999647 0.036218 0.828426 P\n0.800941 0.708454 0.402376 H\n0.800941 0.291546 0.902376 H\n0.854719 0.812606 0.314113 H\n0.854719 0.187394 0.814113 H\n0.602882 0.696164 0.158769 H\n0.602882 0.303836 0.658769 H\n0.546324 0.700802 0.859772 H\n0.546324 0.299198 0.359772 H\n0.833878 0.649720 0.000176 H\n0.833878 0.350280 0.500176 H\n0.172547 0.600702 0.961276 H\n0.172547 0.399298 0.461276 H\n0.200406 0.854983 0.701752 H\n0.200406 0.145017 0.201752 H\n0.326312 0.915341 0.901096 H\n0.326312 0.084659 0.401096 H\n0.964083 0.681177 0.619879 O\n0.964083 0.318823 0.119879 O\n0.676298 0.553519 0.635235 O\n0.676298 0.446481 0.135235 O\n0.654613 0.550330 0.337822 O\n0.654613 0.449670 0.837822 O\n0.308547 0.575948 0.966984 O\n0.308547 0.424052 0.466984 O\n0.283087 0.577236 0.599380 O\n0.283087 0.422764 0.099380 O\n0.085688 0.431358 0.673787 O\n0.085688 0.568642 0.173787 O\n0.291367 0.007189 0.505545 O\n0.291367 0.992811 0.005545 O\n0.803456 0.979498 0.816471 O\n0.803456 0.020502 0.316471 O\n0.892835 0.968817 0.123230 O\n0.892835 0.031183 0.623230 O\n0.364566 0.887966 0.825914 O\n0.364566 0.112034 0.325914 O\n0.667673 0.742782 0.261051 O\n0.667673 0.257218 0.761051 O\n0.735425 0.711718 0.929967 O\n0.735425 0.288282 0.429967 O\n0.035043 0.856245 0.395320 O\n0.035043 0.143755 0.895320 O\n0.482690 0.105834 0.846868 O\n0.482690 0.894166 0.346868 O\n",
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{
"id": "mp-24598",
"created_at": "2022-09-04T14:48:09.448127Z",
"structure_string": "Ba4 V4 P8 H16 O40\n1.0\n6.493716 0.000000 0.000000\n0.000000 10.985219 0.000000\n0.000000 2.424531 11.312209\nBa V P H O\n4 4 8 16 40\ndirect\n0.362950 0.845030 0.446932 Ba\n0.862950 0.654970 0.053068 Ba\n0.637050 0.154970 0.553068 Ba\n0.137050 0.345030 0.946932 Ba\n0.518255 0.868894 0.817714 V\n0.018255 0.631106 0.682286 V\n0.481745 0.131106 0.182286 V\n0.981745 0.368894 0.317714 V\n0.004406 0.896179 0.762765 P\n0.504406 0.603821 0.737235 P\n0.995594 0.103821 0.237235 P\n0.495594 0.396179 0.262765 P\n0.615441 0.153048 0.886502 P\n0.115441 0.346952 0.613498 P\n0.384559 0.846952 0.113498 P\n0.884559 0.653048 0.386502 P\n0.338019 0.617844 0.949368 H\n0.838019 0.882156 0.550632 H\n0.661981 0.382156 0.050632 H\n0.161981 0.117844 0.449368 H\n0.355621 0.552842 0.084509 H\n0.855621 0.947158 0.415491 H\n0.644379 0.447158 0.915491 H\n0.144379 0.052842 0.584509 H\n0.165717 0.885821 0.970094 H\n0.665717 0.614179 0.529906 H\n0.834283 0.114179 0.029906 H\n0.334283 0.385821 0.470094 H\n0.582055 0.347622 0.776805 H\n0.082055 0.152378 0.723195 H\n0.417945 0.652378 0.223195 H\n0.917945 0.847622 0.276805 H\n0.257860 0.568410 0.016271 O\n0.757860 0.931590 0.483729 O\n0.742140 0.431590 0.983729 O\n0.242140 0.068410 0.516271 O\n0.980043 0.033908 0.698383 O\n0.480043 0.466092 0.801617 O\n0.019957 0.966092 0.301617 O\n0.519957 0.533908 0.198383 O\n0.158405 0.871739 0.061053 O\n0.658405 0.628261 0.438947 O\n0.841595 0.128261 0.938947 O\n0.341595 0.371739 0.561053 O\n0.642717 0.261678 0.772821 O\n0.142717 0.238322 0.727179 O\n0.357283 0.738322 0.227179 O\n0.857283 0.761678 0.272821 O\n0.520726 0.808363 0.019888 O\n0.020726 0.691637 0.480112 O\n0.479274 0.191637 0.980112 O\n0.979274 0.308363 0.519888 O\n0.822461 0.851758 0.848529 O\n0.322461 0.648242 0.651471 O\n0.177539 0.148242 0.151471 O\n0.677539 0.351758 0.348529 O\n0.513192 0.681294 0.836308 O\n0.013192 0.818706 0.663692 O\n0.486808 0.318706 0.163692 O\n0.986808 0.181294 0.336308 O\n0.534403 0.043936 0.838244 O\n0.034403 0.456064 0.661756 O\n0.465597 0.956064 0.161756 O\n0.965597 0.543936 0.338244 O\n0.201394 0.875091 0.841789 O\n0.701394 0.624909 0.658211 O\n0.798606 0.124909 0.158211 O\n0.298606 0.375091 0.341789 O\n0.508704 0.901652 0.673545 O\n0.008704 0.598348 0.826455 O\n0.491296 0.098348 0.326455 O\n0.991296 0.401652 0.173545 O\n",
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"formula_full": "Ba4 V4 P8 H16 O40",
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"updated_at": "2021-11-28T01:38:38.394000Z",
"spacegroup": 14
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{
"id": "mp-1200998",
"created_at": "2022-09-04T14:44:21.643938Z",
"structure_string": "Ba8 H32 Pt4 O32\n1.0\n8.706978 0.000000 0.000000\n0.000000 8.924048 0.000000\n0.000000 0.000000 10.468902\nBa H Pt O\n8 32 4 32\ndirect\n0.780267 0.282726 0.225886 Ba\n0.280267 0.217274 0.774114 Ba\n0.219733 0.782726 0.274114 Ba\n0.719733 0.717274 0.725886 Ba\n0.219733 0.717274 0.774114 Ba\n0.719733 0.782726 0.225886 Ba\n0.780267 0.217274 0.725886 Ba\n0.280267 0.282726 0.274114 Ba\n0.526592 0.514370 0.409588 H\n0.026592 0.985630 0.590412 H\n0.473408 0.014370 0.090412 H\n0.973408 0.485630 0.909588 H\n0.473408 0.485630 0.590412 H\n0.973408 0.014370 0.409588 H\n0.526592 0.985630 0.909588 H\n0.026592 0.514370 0.090412 H\n0.513867 0.015992 0.262085 H\n0.013867 0.484008 0.737915 H\n0.486133 0.515992 0.237915 H\n0.986133 0.984008 0.762085 H\n0.486133 0.984008 0.737915 H\n0.986133 0.515992 0.262085 H\n0.513867 0.484008 0.762085 H\n0.013867 0.015992 0.237915 H\n0.714629 0.043975 0.992467 H\n0.214629 0.456025 0.007533 H\n0.285371 0.543975 0.507533 H\n0.785371 0.956025 0.492467 H\n0.285371 0.956025 0.007533 H\n0.785371 0.543975 0.992467 H\n0.714629 0.456025 0.492467 H\n0.214629 0.043975 0.507533 H\n0.023788 0.219080 0.505207 H\n0.523788 0.280920 0.494793 H\n0.976212 0.719080 0.994793 H\n0.476212 0.780920 0.005207 H\n0.976212 0.780920 0.494793 H\n0.476212 0.719080 0.505207 H\n0.023788 0.280920 0.005207 H\n0.523788 0.219080 0.994793 H\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.558909 0.419693 0.371616 O\n0.058909 0.080307 0.628384 O\n0.441091 0.919693 0.128384 O\n0.941091 0.580307 0.871616 O\n0.441091 0.580307 0.628384 O\n0.941091 0.919693 0.371616 O\n0.558909 0.080307 0.871616 O\n0.058909 0.419693 0.128384 O\n0.576379 0.071861 0.326430 O\n0.076379 0.428139 0.673570 O\n0.423621 0.571861 0.173570 O\n0.923621 0.928139 0.826430 O\n0.423621 0.928139 0.673570 O\n0.923621 0.571861 0.326430 O\n0.576379 0.428139 0.826430 O\n0.076379 0.071861 0.173570 O\n0.781998 0.028055 0.067776 O\n0.281998 0.471945 0.932224 O\n0.218002 0.528055 0.432224 O\n0.718002 0.971945 0.567776 O\n0.218002 0.971945 0.932224 O\n0.718002 0.528055 0.067776 O\n0.781998 0.471945 0.567776 O\n0.281998 0.028055 0.432224 O\n0.001057 0.285163 0.430056 O\n0.501057 0.214837 0.569944 O\n0.998943 0.785163 0.069944 O\n0.498943 0.714837 0.930056 O\n0.998943 0.714837 0.569944 O\n0.498943 0.785163 0.430056 O\n0.001057 0.214837 0.930056 O\n0.501057 0.285163 0.069944 O\n",
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{
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"structure_string": "Ba1 Si1 P4 H2 O14\n1.0\n4.671517 0.000000 0.000000\n1.693750 6.478032 0.000000\n0.709864 2.235526 8.875374\nBa Si P H O\n1 1 4 2 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Si\n0.413865 0.167323 0.665779 P\n0.586135 0.832677 0.334221 P\n0.095656 0.561925 0.738394 P\n0.904344 0.438075 0.261606 P\n0.545636 0.541992 0.830358 H\n0.454364 0.458008 0.169642 H\n0.510237 0.087915 0.827944 O\n0.489763 0.912085 0.172056 O\n0.151644 0.074523 0.646540 O\n0.848356 0.925477 0.353460 O\n0.353166 0.852303 0.459124 O\n0.646834 0.147697 0.540876 O\n0.287168 0.424091 0.629051 O\n0.712832 0.575909 0.370949 O\n0.068510 0.227900 0.364183 O\n0.931490 0.772100 0.635817 O\n0.118485 0.555264 0.166893 O\n0.881515 0.444736 0.833107 O\n0.320047 0.607292 0.836800 O\n0.679953 0.392708 0.163200 O\n",
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{
"id": "mp-559171",
"created_at": "2022-09-04T14:41:28.679852Z",
"structure_string": "Ba12 Ho8 P16 S64\n1.0\n10.412213 0.000000 0.000000\n0.000000 12.742907 0.000000\n0.000000 0.000000 19.435869\nBa Ho P S\n12 8 16 64\ndirect\n0.789816 0.108066 0.227054 Ba\n0.116732 0.250000 0.000000 Ba\n0.710184 0.891934 0.727054 Ba\n0.883268 0.750000 0.000000 Ba\n0.383268 0.750000 0.500000 Ba\n0.289816 0.391934 0.727054 Ba\n0.210184 0.891934 0.772946 Ba\n0.789816 0.391934 0.772946 Ba\n0.710184 0.608066 0.272946 Ba\n0.289816 0.108066 0.272946 Ba\n0.210184 0.608066 0.227054 Ba\n0.616732 0.250000 0.500000 Ba\n0.628388 0.387361 0.073335 Ho\n0.628388 0.112639 0.926665 Ho\n0.371612 0.612639 0.926665 Ho\n0.871612 0.887361 0.426665 Ho\n0.371612 0.887361 0.073335 Ho\n0.871612 0.612639 0.573335 Ho\n0.128388 0.387361 0.426665 Ho\n0.128388 0.112639 0.573335 Ho\n0.495653 0.360107 0.898122 P\n0.936239 0.451428 0.130960 P\n0.436239 0.451428 0.369040 P\n0.936239 0.048572 0.869040 P\n0.063761 0.548572 0.869040 P\n0.563761 0.951428 0.369040 P\n0.504347 0.860107 0.898122 P\n0.495653 0.139893 0.101878 P\n0.004347 0.860107 0.601878 P\n0.563761 0.548572 0.630960 P\n0.995653 0.360107 0.601878 P\n0.995653 0.139893 0.398122 P\n0.004347 0.639893 0.398122 P\n0.504347 0.639893 0.101878 P\n0.063761 0.951428 0.130960 P\n0.436239 0.048572 0.630960 P\n0.004234 0.485860 0.666529 S\n0.121122 0.585330 0.967484 S\n0.930046 0.612152 0.147186 S\n0.709858 0.613778 0.690854 S\n0.886148 0.894026 0.149642 S\n0.435779 0.270216 0.150781 S\n0.930046 0.887848 0.852814 S\n0.111548 0.598349 0.483488 S\n0.679354 0.169934 0.067752 S\n0.621122 0.914670 0.467484 S\n0.495766 0.985860 0.833471 S\n0.069954 0.112152 0.147186 S\n0.113852 0.105974 0.850358 S\n0.878878 0.414670 0.032516 S\n0.064221 0.770216 0.349219 S\n0.320646 0.830066 0.932248 S\n0.564221 0.770216 0.150781 S\n0.290142 0.386222 0.309146 S\n0.504234 0.014140 0.166529 S\n0.378878 0.414670 0.467484 S\n0.179354 0.169934 0.432248 S\n0.430046 0.887848 0.647186 S\n0.820646 0.669934 0.432248 S\n0.430046 0.612152 0.352814 S\n0.679354 0.330066 0.932248 S\n0.388452 0.401651 0.983488 S\n0.790142 0.113778 0.809146 S\n0.386148 0.894026 0.350358 S\n0.888452 0.098349 0.483488 S\n0.064221 0.729784 0.650781 S\n0.435779 0.229784 0.849219 S\n0.388452 0.098349 0.016512 S\n0.935779 0.270216 0.349219 S\n0.290142 0.113778 0.690854 S\n0.179354 0.330066 0.567752 S\n0.004234 0.014140 0.333471 S\n0.386148 0.605974 0.649642 S\n0.935779 0.229784 0.650781 S\n0.995766 0.514140 0.333471 S\n0.569954 0.112152 0.352814 S\n0.564221 0.729784 0.849219 S\n0.820646 0.830066 0.567752 S\n0.111548 0.901651 0.516512 S\n0.621122 0.585330 0.532516 S\n0.121122 0.914670 0.032516 S\n0.790142 0.386222 0.190854 S\n0.495766 0.514140 0.166529 S\n0.378878 0.085330 0.532516 S\n0.888452 0.401651 0.516512 S\n0.886148 0.605974 0.850358 S\n0.209858 0.886222 0.190854 S\n0.613852 0.105974 0.649642 S\n0.709858 0.886222 0.309146 S\n0.209858 0.613778 0.809146 S\n0.613852 0.394026 0.350358 S\n0.569954 0.387848 0.647186 S\n0.504234 0.485860 0.833471 S\n0.069954 0.387848 0.852814 S\n0.611548 0.901651 0.983488 S\n0.320646 0.669934 0.067752 S\n0.995766 0.985860 0.666529 S\n0.113852 0.394026 0.149642 S\n0.878878 0.085330 0.967484 S\n0.611548 0.598349 0.016512 S\n",
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{
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"id": "mp-698163",
"created_at": "2022-09-04T14:45:07.650538Z",
"structure_string": "Ba12 P12 H12 O48\n1.0\n4.637378 0.000000 0.000000\n0.000000 14.376094 0.000000\n0.000000 0.000000 17.481093\nBa P H O\n12 12 12 48\ndirect\n0.359686 0.397853 0.250000 Ba\n0.140314 0.897853 0.250000 Ba\n0.640314 0.602147 0.750000 Ba\n0.859686 0.102147 0.750000 Ba\n0.800132 0.602767 0.413680 Ba\n0.699868 0.102767 0.086320 Ba\n0.199868 0.397233 0.913680 Ba\n0.300132 0.897233 0.586320 Ba\n0.199868 0.397233 0.586320 Ba\n0.300132 0.897233 0.913680 Ba\n0.800132 0.602767 0.086320 Ba\n0.699868 0.102767 0.413680 Ba\n0.255375 0.133165 0.250000 P\n0.244625 0.633165 0.250000 P\n0.744625 0.866835 0.750000 P\n0.755375 0.366835 0.750000 P\n0.771056 0.359133 0.417029 P\n0.728944 0.859133 0.082971 P\n0.228944 0.640867 0.917029 P\n0.271056 0.140867 0.582971 P\n0.228944 0.640867 0.582971 P\n0.271056 0.140867 0.917029 P\n0.771056 0.359133 0.082971 P\n0.728944 0.859133 0.417029 P\n0.222346 0.293250 0.421347 H\n0.277654 0.793250 0.078653 H\n0.777654 0.706750 0.921347 H\n0.722346 0.206750 0.578653 H\n0.777654 0.706750 0.578653 H\n0.722346 0.206750 0.921347 H\n0.222346 0.293250 0.078653 H\n0.277654 0.793250 0.421347 H\n0.859529 0.213295 0.250000 H\n0.640471 0.713295 0.250000 H\n0.140471 0.786705 0.750000 H\n0.359529 0.286705 0.750000 H\n0.877065 0.417593 0.348474 O\n0.622935 0.917593 0.151526 O\n0.122935 0.582407 0.848474 O\n0.377065 0.082407 0.651526 O\n0.122935 0.582407 0.651526 O\n0.377065 0.082407 0.848474 O\n0.877065 0.417593 0.151526 O\n0.622935 0.917593 0.348474 O\n0.177425 0.078038 0.322765 O\n0.322575 0.578038 0.177235 O\n0.822575 0.921962 0.822765 O\n0.677425 0.421962 0.677235 O\n0.822575 0.921962 0.677235 O\n0.677425 0.421962 0.822765 O\n0.177425 0.078038 0.177235 O\n0.322575 0.578038 0.322765 O\n0.712137 0.420943 0.487066 O\n0.787863 0.920943 0.012934 O\n0.287863 0.579057 0.987066 O\n0.212137 0.079057 0.512934 O\n0.287863 0.579057 0.512934 O\n0.212137 0.079057 0.987066 O\n0.712137 0.420943 0.012934 O\n0.787863 0.920943 0.487066 O\n0.511102 0.298726 0.391697 O\n0.988898 0.798726 0.108303 O\n0.488898 0.701274 0.891697 O\n0.011102 0.201274 0.608303 O\n0.488898 0.701274 0.608303 O\n0.011102 0.201274 0.891697 O\n0.511102 0.298726 0.108303 O\n0.988898 0.798726 0.391697 O\n0.012424 0.285253 0.442930 O\n0.487576 0.785253 0.057070 O\n0.987576 0.714747 0.942930 O\n0.512424 0.214747 0.557070 O\n0.987576 0.714747 0.557070 O\n0.512424 0.214747 0.942930 O\n0.012424 0.285253 0.057070 O\n0.487576 0.785253 0.442930 O\n0.573236 0.161527 0.250000 O\n0.926764 0.661527 0.250000 O\n0.426764 0.838473 0.750000 O\n0.073236 0.338473 0.750000 O\n0.073892 0.228982 0.250000 O\n0.426108 0.728982 0.250000 O\n0.926108 0.771018 0.750000 O\n0.573892 0.271018 0.750000 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ba",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P",
"density": 3.9890991326824086,
"density_atomic": 0.07207709950173756,
"volume": 1165.4187055345508,
"volume_molar": 8.355137486983399,
"formula_full": "Ba12 P12 H12 O48",
"formula_reduced": "BaPHO4",
"formula_anonymous": "ABCD4",
"energy": -601.89806662,
"energy_per_atom": -7.165453174047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.92206662,
"band_gap": 5.3765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.655000Z",
"spacegroup": 62
}
]
}