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{
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{
"id": "oqmd-21077",
"created_at": "2022-09-04T14:49:15.555436Z",
"updated_at": "2022-09-04T14:49:15.555464Z",
"structure_string": "Ca8 B16 H64\n1.0\n7.296577 0.000000 0.000000\n0.000000 12.681449 0.000000\n0.000000 0.000000 8.138290\nB Ca H\n16 8 64\ndirect\n0.522885 0.275991 0.087925 B\n0.977115 0.775991 0.087925 B\n0.322815 0.006103 0.162587 B\n0.177185 0.506103 0.162587 B\n0.822815 0.006103 0.337413 B\n0.677185 0.506103 0.337413 B\n0.022885 0.275991 0.412075 B\n0.477115 0.775991 0.412075 B\n0.522885 0.224009 0.587925 B\n0.977115 0.724009 0.587925 B\n0.322815 0.493897 0.662587 B\n0.177185 0.993897 0.662587 B\n0.822815 0.493897 0.837413 B\n0.677185 0.993897 0.837413 B\n0.022885 0.224009 0.912075 B\n0.477115 0.724009 0.912075 B\n0.859430 0.372657 0.125461 Ca\n0.640570 0.872657 0.125461 Ca\n0.359430 0.372657 0.374539 Ca\n0.140570 0.872657 0.374539 Ca\n0.859430 0.127343 0.625461 Ca\n0.640570 0.627343 0.625461 Ca\n0.359430 0.127343 0.874539 Ca\n0.140570 0.627343 0.874539 Ca\n0.034754 0.228622 0.061706 H\n0.465246 0.728622 0.061706 H\n0.201375 0.046811 0.081720 H\n0.298625 0.546811 0.081720 H\n0.520830 0.371095 0.116236 H\n0.979170 0.871095 0.116236 H\n0.475235 0.041394 0.130987 H\n0.024765 0.541394 0.130987 H\n0.182472 0.410824 0.131159 H\n0.317528 0.910824 0.131159 H\n0.381680 0.235760 0.140270 H\n0.118320 0.735760 0.140270 H\n0.653502 0.231357 0.152420 H\n0.846498 0.731357 0.152420 H\n0.796236 0.025479 0.192502 H\n0.703764 0.525479 0.192502 H\n0.296236 0.025479 0.307498 H\n0.203764 0.525479 0.307498 H\n0.153502 0.231357 0.347580 H\n0.346498 0.731357 0.347580 H\n0.881680 0.235760 0.359730 H\n0.618320 0.735760 0.359730 H\n0.682472 0.410824 0.368841 H\n0.817528 0.910824 0.368841 H\n0.975235 0.041394 0.369013 H\n0.524765 0.541394 0.369013 H\n0.020830 0.371095 0.383764 H\n0.479170 0.871095 0.383764 H\n0.701375 0.046811 0.418280 H\n0.798625 0.546811 0.418280 H\n0.534754 0.228622 0.438294 H\n0.965246 0.728622 0.438294 H\n0.034754 0.271378 0.561706 H\n0.465246 0.771378 0.561706 H\n0.201375 0.453189 0.581720 H\n0.298625 0.953189 0.581720 H\n0.520830 0.128905 0.616236 H\n0.979170 0.628905 0.616236 H\n0.475235 0.458606 0.630987 H\n0.024765 0.958606 0.630987 H\n0.182472 0.089176 0.631159 H\n0.317528 0.589176 0.631159 H\n0.381680 0.264240 0.640270 H\n0.118320 0.764240 0.640270 H\n0.653502 0.268643 0.652420 H\n0.846498 0.768643 0.652420 H\n0.796236 0.474521 0.692502 H\n0.703764 0.974521 0.692502 H\n0.296236 0.474521 0.807498 H\n0.203764 0.974521 0.807498 H\n0.153502 0.268643 0.847580 H\n0.346498 0.768643 0.847580 H\n0.881680 0.264240 0.859730 H\n0.618320 0.764240 0.859730 H\n0.682472 0.089176 0.868841 H\n0.817528 0.589176 0.868841 H\n0.975235 0.458606 0.869013 H\n0.524765 0.958606 0.869013 H\n0.020830 0.128905 0.883764 H\n0.479170 0.628905 0.883764 H\n0.701375 0.453189 0.918280 H\n0.798625 0.953189 0.918280 H\n0.534754 0.271378 0.938294 H\n0.965246 0.771378 0.938294 H\n",
"nsites": 88,
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"elements": [
"B",
"Ca",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.2306831627312542,
"density_atomic": 0.11685881049923919,
"volume": 753.0454881754331,
"volume_molar": 5.153347645994744,
"formula_full": "Ca8 B16 H64",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"formation_energy": -0.3524363615884912,
"spacegroup": 61
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{
"id": "oqmd-33759",
"created_at": "2022-09-04T15:52:19.508033Z",
"updated_at": "2022-09-04T15:52:19.508048Z",
"structure_string": "Ca8 Al12 Si12 H4 O52\n1.0\n16.218579 0.000000 0.000000\n0.000000 5.531628 0.000000\n0.000000 0.000000 9.961855\nAl Ca H O Si\n12 8 4 52 12\ndirect\n0.249056 0.502425 0.188063 Al\n0.249056 0.997574 0.188063 Al\n0.606212 0.750000 0.200203 Al\n0.106212 0.750000 0.299798 Al\n0.749056 0.502425 0.311937 Al\n0.749056 0.997574 0.311937 Al\n0.250944 0.002426 0.688064 Al\n0.250944 0.497575 0.688064 Al\n0.893789 0.250001 0.700203 Al\n0.393789 0.250001 0.799798 Al\n0.750944 0.002426 0.811937 Al\n0.750944 0.497575 0.811937 Al\n0.866237 0.250001 0.065263 Ca\n0.453050 0.250001 0.111451 Ca\n0.953050 0.250001 0.388549 Ca\n0.366237 0.250001 0.434737 Ca\n0.633763 0.750000 0.565262 Ca\n0.046950 0.750000 0.611451 Ca\n0.546950 0.750000 0.888548 Ca\n0.133763 0.750000 0.934738 Ca\n0.732633 0.750000 0.031015 H\n0.232633 0.750000 0.468985 H\n0.767367 0.250001 0.531016 H\n0.267367 0.250001 0.968985 H\n0.921490 0.750000 0.057086 O\n0.269737 0.750000 0.058895 O\n0.600585 0.011678 0.068249 O\n0.600585 0.488321 0.068249 O\n0.263535 0.250001 0.069570 O\n0.128775 0.505875 0.147727 O\n0.128775 0.994125 0.147727 O\n0.989862 0.250001 0.166249 O\n0.727865 0.250001 0.188984 O\n0.719761 0.750000 0.196410 O\n0.496352 0.750000 0.200780 O\n0.358867 0.506368 0.241291 O\n0.358867 0.993632 0.241291 O\n0.858867 0.506368 0.258709 O\n0.858867 0.993632 0.258709 O\n0.996352 0.750000 0.299220 O\n0.219761 0.750000 0.303590 O\n0.227865 0.250001 0.311016 O\n0.489862 0.250001 0.333751 O\n0.628775 0.505875 0.352274 O\n0.628775 0.994125 0.352274 O\n0.763535 0.250001 0.430430 O\n0.100585 0.011678 0.431751 O\n0.100585 0.488321 0.431751 O\n0.769737 0.750000 0.441106 O\n0.421490 0.750000 0.442915 O\n0.578510 0.250001 0.557085 O\n0.230263 0.250001 0.558895 O\n0.899415 0.511678 0.568250 O\n0.899415 0.988322 0.568250 O\n0.236465 0.750000 0.569571 O\n0.371226 0.005875 0.647727 O\n0.371226 0.494126 0.647727 O\n0.510138 0.750000 0.666248 O\n0.772135 0.750000 0.688984 O\n0.780239 0.250001 0.696410 O\n0.003648 0.250001 0.700780 O\n0.141133 0.006369 0.741292 O\n0.141133 0.493630 0.741292 O\n0.641133 0.006369 0.758708 O\n0.641133 0.493630 0.758708 O\n0.503648 0.250001 0.799220 O\n0.280239 0.250001 0.803590 O\n0.272135 0.750000 0.811017 O\n0.010138 0.750000 0.833751 O\n0.871226 0.005875 0.852274 O\n0.871226 0.494126 0.852274 O\n0.736465 0.750000 0.930429 O\n0.399415 0.511678 0.931751 O\n0.399415 0.988322 0.931751 O\n0.730263 0.250001 0.941105 O\n0.078510 0.250001 0.942915 O\n0.659901 0.250001 0.064081 Si\n0.080684 0.250001 0.107408 Si\n0.910556 0.750000 0.220343 Si\n0.410556 0.750000 0.279658 Si\n0.580684 0.250001 0.392593 Si\n0.159901 0.250001 0.435919 Si\n0.840099 0.750000 0.564082 Si\n0.419316 0.750000 0.607408 Si\n0.589444 0.250001 0.720342 Si\n0.089444 0.250001 0.779658 Si\n0.919316 0.750000 0.892593 Si\n0.340099 0.750000 0.935919 Si\n",
"nsites": 88,
"nelements": 5,
"elements": [
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"Ca",
"H",
"O",
"Si"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 3.3767629473442704,
"density_atomic": 0.09846382194826098,
"volume": 893.7292729327598,
"volume_molar": 6.11609486696993,
"formula_full": "Ca8 Al12 Si12 H4 O52",
"formula_reduced": "Ca2Al3Si3HO13",
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},
{
"id": "oqmd-21063",
"created_at": "2022-09-04T14:49:15.533891Z",
"updated_at": "2022-09-04T14:49:15.533918Z",
"structure_string": "Ca8 Al16 H64\n1.0\n8.598668 0.000000 0.000000\n0.000000 12.731251 0.000000\n0.000000 0.000000 9.237871\nAl Ca H\n16 8 64\ndirect\n0.306256 0.345961 0.109742 Al\n0.193744 0.845961 0.109742 Al\n0.500970 0.070328 0.228949 Al\n0.999030 0.570328 0.228949 Al\n0.000970 0.070328 0.271051 Al\n0.499030 0.570328 0.271051 Al\n0.806256 0.345961 0.390258 Al\n0.693744 0.845961 0.390258 Al\n0.306256 0.154039 0.609742 Al\n0.193744 0.654039 0.609742 Al\n0.500970 0.429672 0.728949 Al\n0.999030 0.929672 0.728949 Al\n0.000970 0.429672 0.771051 Al\n0.499030 0.929672 0.771051 Al\n0.806256 0.154039 0.890258 Al\n0.693744 0.654039 0.890258 Al\n0.720832 0.394677 0.035485 Ca\n0.779168 0.894677 0.035485 Ca\n0.220832 0.394677 0.464515 Ca\n0.279168 0.894677 0.464515 Ca\n0.720832 0.105323 0.535485 Ca\n0.779168 0.605323 0.535485 Ca\n0.220832 0.105323 0.964515 Ca\n0.279168 0.605323 0.964515 Ca\n0.717115 0.219261 0.015453 H\n0.782885 0.719261 0.015453 H\n0.491187 0.341841 0.088380 H\n0.008813 0.841841 0.088380 H\n0.241024 0.466923 0.104631 H\n0.258976 0.966923 0.104631 H\n0.412900 0.145774 0.113439 H\n0.087100 0.645774 0.113439 H\n0.884039 0.033382 0.141603 H\n0.615961 0.533382 0.141603 H\n0.925537 0.468068 0.148846 H\n0.574463 0.968068 0.148846 H\n0.129995 0.140906 0.188551 H\n0.370005 0.640906 0.188551 H\n0.763764 0.303378 0.230973 H\n0.736236 0.803378 0.230973 H\n0.263764 0.303378 0.269027 H\n0.236236 0.803378 0.269027 H\n0.629995 0.140906 0.311449 H\n0.870005 0.640906 0.311449 H\n0.425537 0.468068 0.351154 H\n0.074463 0.968068 0.351154 H\n0.384039 0.033382 0.358397 H\n0.115961 0.533382 0.358397 H\n0.912900 0.145774 0.386561 H\n0.587100 0.645774 0.386561 H\n0.741024 0.466923 0.395369 H\n0.758976 0.966923 0.395369 H\n0.991187 0.341841 0.411620 H\n0.508813 0.841841 0.411620 H\n0.217115 0.219261 0.484547 H\n0.282885 0.719261 0.484547 H\n0.717115 0.280739 0.515453 H\n0.782885 0.780739 0.515453 H\n0.491187 0.158159 0.588380 H\n0.008813 0.658159 0.588380 H\n0.241024 0.033077 0.604631 H\n0.258976 0.533077 0.604631 H\n0.412900 0.354226 0.613439 H\n0.087100 0.854226 0.613439 H\n0.884039 0.466618 0.641603 H\n0.615961 0.966618 0.641603 H\n0.925537 0.031932 0.648846 H\n0.574463 0.531932 0.648846 H\n0.129995 0.359094 0.688551 H\n0.370005 0.859094 0.688551 H\n0.763764 0.196622 0.730973 H\n0.736236 0.696622 0.730973 H\n0.263764 0.196622 0.769027 H\n0.236236 0.696622 0.769027 H\n0.629995 0.359094 0.811449 H\n0.870005 0.859094 0.811449 H\n0.425537 0.031932 0.851154 H\n0.074463 0.531932 0.851154 H\n0.384039 0.466618 0.858397 H\n0.115961 0.966618 0.858397 H\n0.912900 0.354226 0.886561 H\n0.587100 0.854226 0.886561 H\n0.741024 0.033077 0.895369 H\n0.758976 0.533077 0.895369 H\n0.991187 0.158159 0.911620 H\n0.508813 0.658159 0.911620 H\n0.217115 0.280739 0.984547 H\n0.282885 0.780739 0.984547 H\n",
"nsites": 88,
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"elements": [
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"chemical_system": "Al-Ca-H",
"density": 1.3412515168934918,
"density_atomic": 0.08701788380686329,
"volume": 1011.2863718372711,
"volume_molar": 6.9205782725838025,
"formula_full": "Ca8 Al16 H64",
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{
"id": "oqmd-1103097",
"created_at": "2022-09-04T15:34:59.662615Z",
"updated_at": "2022-09-04T15:34:59.662637Z",
"structure_string": "Ce16 Si16 O56\n1.0\n6.772917 -0.000000 0.000000\n0.000000 6.772917 0.000000\n0.000000 0.000000 24.627934\nCe O Si\n16 56 16\ndirect\n0.113242 0.766806 0.138950 Ce\n0.516382 0.168691 0.146315 Ce\n0.688160 0.731539 0.243460 Ce\n0.073981 0.320457 0.246854 Ce\n0.233195 0.113242 0.388951 Ce\n0.831310 0.516382 0.396315 Ce\n0.268460 0.688160 0.493460 Ce\n0.679543 0.073981 0.496855 Ce\n0.886758 0.233195 0.638950 Ce\n0.483619 0.831310 0.646315 Ce\n0.311839 0.268460 0.743460 Ce\n0.926018 0.679543 0.746854 Ce\n0.766806 0.886758 0.888950 Ce\n0.168691 0.483619 0.896315 Ce\n0.731539 0.311839 0.993460 Ce\n0.320457 0.926018 0.996854 Ce\n0.423467 0.239148 0.043032 O\n0.028710 0.855112 0.046712 O\n0.706078 0.626960 0.054842 O\n0.114283 0.449719 0.076926 O\n0.802719 0.209726 0.086779 O\n0.420426 0.864137 0.091583 O\n0.475702 0.527793 0.142564 O\n0.745214 0.828147 0.148201 O\n0.138122 0.142094 0.148304 O\n0.920970 0.455926 0.166066 O\n0.371206 0.889673 0.212414 O\n0.750052 0.103102 0.232870 O\n0.429366 0.327075 0.239088 O\n0.051831 0.701915 0.239276 O\n0.760852 0.423467 0.293033 O\n0.144889 0.028710 0.296712 O\n0.373039 0.706078 0.304842 O\n0.550281 0.114283 0.326927 O\n0.790274 0.802719 0.336779 O\n0.135862 0.420426 0.341583 O\n0.472207 0.475702 0.392564 O\n0.171852 0.745214 0.398201 O\n0.857904 0.138122 0.398304 O\n0.544073 0.920970 0.416066 O\n0.110328 0.371206 0.462414 O\n0.896899 0.750052 0.482870 O\n0.672926 0.429366 0.489088 O\n0.298086 0.051831 0.489276 O\n0.576533 0.760852 0.543033 O\n0.971289 0.144889 0.546712 O\n0.293919 0.373039 0.554842 O\n0.885717 0.550281 0.576927 O\n0.197281 0.790274 0.586779 O\n0.579575 0.135862 0.591583 O\n0.524299 0.472207 0.642564 O\n0.254785 0.171852 0.648201 O\n0.861877 0.857904 0.648304 O\n0.079031 0.544073 0.666066 O\n0.628793 0.110328 0.712414 O\n0.249947 0.896899 0.732870 O\n0.570635 0.672926 0.739088 O\n0.948169 0.298086 0.739276 O\n0.239148 0.576533 0.793032 O\n0.855112 0.971289 0.796712 O\n0.626960 0.293919 0.804842 O\n0.449719 0.885717 0.826926 O\n0.209726 0.197281 0.836779 O\n0.864137 0.579575 0.841583 O\n0.527793 0.524299 0.892564 O\n0.828147 0.254785 0.898201 O\n0.142094 0.861877 0.898304 O\n0.455926 0.079031 0.916066 O\n0.889673 0.628793 0.962414 O\n0.103102 0.249947 0.982870 O\n0.327075 0.570635 0.989088 O\n0.701915 0.948169 0.989276 O\n0.840338 0.772892 0.014115 Si\n0.244220 0.383303 0.022710 Si\n0.588466 0.702687 0.111034 Si\n0.988077 0.299964 0.119083 Si\n0.227107 0.840338 0.264115 Si\n0.616696 0.244220 0.272710 Si\n0.297312 0.588466 0.361034 Si\n0.700037 0.988077 0.369083 Si\n0.159662 0.227107 0.514115 Si\n0.755779 0.616696 0.522710 Si\n0.411535 0.297312 0.611034 Si\n0.011924 0.700037 0.619083 Si\n0.772892 0.159662 0.764115 Si\n0.383303 0.755779 0.772710 Si\n0.702687 0.411535 0.861034 Si\n0.299964 0.011924 0.869083 Si\n",
"nsites": 88,
"nelements": 3,
"elements": [
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"O",
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],
"chemical_system": "Ce-O-Si",
"density": 5.272590442527132,
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"volume": 1129.7425550992486,
"volume_molar": 7.731214419738331,
"formula_full": "Ce16 Si16 O56",
"formula_reduced": "Ce2Si2O7",
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"spacegroup": 76
},
{
"id": "oqmd-38943",
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