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{
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{
"id": "mp-1211145",
"created_at": "2022-09-04T14:46:38.155591Z",
"structure_string": "Li2 Sm2 Mo4 O16\n1.0\n5.951595 0.000000 0.000000\n0.000000 5.092651 0.000000\n0.000000 4.280457 10.239596\nLi Sm Mo O\n2 2 4 16\ndirect\n0.715876 0.000000 0.750000 Li\n0.284124 0.000000 0.250000 Li\n0.287392 0.500000 0.750000 Sm\n0.712608 0.500000 0.250000 Sm\n0.817286 0.734744 0.522270 Mo\n0.182714 0.265256 0.477730 Mo\n0.817286 0.265256 0.977730 Mo\n0.182714 0.734744 0.022270 Mo\n0.895968 0.858229 0.093095 O\n0.104032 0.141771 0.906905 O\n0.895968 0.141771 0.406905 O\n0.104032 0.858229 0.593095 O\n0.364535 0.719015 0.894781 O\n0.635465 0.280985 0.105219 O\n0.364535 0.280985 0.605219 O\n0.635465 0.719015 0.394781 O\n0.911021 0.635993 0.885031 O\n0.088979 0.364007 0.114969 O\n0.911021 0.364007 0.614969 O\n0.088979 0.635993 0.385031 O\n0.624542 0.777210 0.637158 O\n0.375458 0.222790 0.362842 O\n0.624542 0.222790 0.862842 O\n0.375458 0.777210 0.137158 O\n",
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"formula_full": "Li2 Sm2 Mo4 O16",
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"spacegroup": 13
},
{
"id": "mp-694996",
"created_at": "2022-09-04T14:46:32.728797Z",
"structure_string": "Rb2 Ni2 W2 O6 F6\n1.0\n-2.022468 -6.011208 3.708470\n6.323353 -0.067927 3.741787\n-6.348225 0.149336 3.785666\nRb Ni W O F\n2 2 2 6 6\ndirect\n0.637516 0.137280 0.749916 Rb\n0.362645 0.862610 0.250053 Rb\n0.999748 0.500239 0.000626 Ni\n0.000049 0.499671 0.499228 Ni\n0.999985 0.999911 0.999925 W\n0.499865 0.499918 0.500043 W\n0.303960 0.803914 0.749970 O\n0.695974 0.196043 0.250081 O\n0.310678 0.433388 0.397828 O\n0.933470 0.810852 0.102269 O\n0.689266 0.566623 0.601948 O\n0.066493 0.189389 0.898173 O\n0.079650 0.579403 0.249847 F\n0.920727 0.420925 0.750068 F\n0.921180 0.845314 0.753980 F\n0.654555 0.578822 0.254186 F\n0.345404 0.421140 0.745972 F\n0.078835 0.154558 0.245886 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
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"density_atomic": 0.062017993301776216,
"volume": 290.2383492547553,
"volume_molar": 9.710312184234319,
"formula_full": "Rb2 Ni2 W2 O6 F6",
"formula_reduced": "RbNiW(OF)3",
"formula_anonymous": "ABCD3E3",
"energy": -122.82182843,
"energy_per_atom": -6.823434912777778,
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"updated_at": "2021-11-28T01:37:30.642000Z",
"spacegroup": 15
},
{
"id": "mp-1245276",
"created_at": "2022-09-04T14:46:36.790197Z",
"structure_string": "Ba50 O50\n1.0\n13.166729 0.378604 -0.578403\n0.383682 13.928512 -0.792812\n-0.572490 -0.806671 14.292678\nBa O\n50 50\ndirect\n0.546081 0.743575 0.586594 Ba\n0.004680 0.652253 0.363142 Ba\n0.143738 0.875214 0.206151 Ba\n0.089076 0.214933 0.795964 Ba\n0.277684 0.951442 0.942564 Ba\n0.862932 0.835890 0.548487 Ba\n0.724655 0.687141 0.779988 Ba\n0.629204 0.834966 0.293062 Ba\n0.022624 0.784285 0.889117 Ba\n0.033865 0.122940 0.519411 Ba\n0.303152 0.293487 0.985080 Ba\n0.266112 0.258306 0.634351 Ba\n0.296508 0.757299 0.432751 Ba\n0.852263 0.976905 0.298753 Ba\n0.685465 0.306595 0.304100 Ba\n0.313502 0.288118 0.256457 Ba\n0.032331 0.116657 0.032450 Ba\n0.479669 0.484734 0.378504 Ba\n0.975881 0.274900 0.304861 Ba\n0.748447 0.123847 0.518879 Ba\n0.626602 0.442912 0.639370 Ba\n0.536084 0.087469 0.234874 Ba\n0.477659 0.977106 0.450610 Ba\n0.374146 0.550029 0.648743 Ba\n0.044757 0.387583 0.066776 Ba\n0.315089 0.974704 0.654530 Ba\n0.802310 0.964317 0.041197 Ba\n0.254213 0.626331 0.999475 Ba\n0.879856 0.358231 0.572364 Ba\n0.565196 0.950977 0.942721 Ba\n0.401331 0.793003 0.136755 Ba\n0.899728 0.750053 0.165805 Ba\n0.261663 0.061190 0.341741 Ba\n0.522806 0.484636 0.881298 Ba\n0.801464 0.475845 0.156170 Ba\n0.805913 0.221409 0.808251 Ba\n0.767314 0.978336 0.777289 Ba\n0.043590 0.975560 0.755281 Ba\n0.136859 0.473100 0.489891 Ba\n0.167586 0.727359 0.658460 Ba\n0.944298 0.606266 0.662448 Ba\n0.211698 0.552622 0.218746 Ba\n0.862178 0.491210 0.887876 Ba\n0.521585 0.464724 0.126187 Ba\n0.651133 0.232770 0.029712 Ba\n0.403385 0.744975 0.821208 Ba\n0.478366 0.169209 0.796900 Ba\n0.166365 0.474212 0.811905 Ba\n0.729081 0.563777 0.450863 Ba\n0.503057 0.244246 0.521610 Ba\n0.765464 0.849605 0.888593 O\n0.382230 0.600501 0.143121 O\n0.661159 0.127640 0.861028 O\n0.521601 0.797656 0.426997 O\n0.214706 0.813096 0.058280 O\n0.524381 0.574407 0.530881 O\n0.908779 0.060743 0.874686 O\n0.691534 0.485075 0.993918 O\n0.663232 0.495419 0.275722 O\n0.152128 0.654596 0.483587 O\n0.977506 0.795626 0.697030 O\n0.723146 0.264362 0.647662 O\n0.183139 0.841534 0.821275 O\n0.406115 0.171930 0.370309 O\n0.201909 0.456220 0.020889 O\n0.421260 0.373286 0.627279 O\n0.804479 0.506203 0.717486 O\n0.488828 0.327281 0.959023 O\n0.448828 0.830216 0.983262 O\n0.286346 0.938983 0.456875 O\n0.419341 0.005165 0.831666 O\n0.752137 0.861228 0.167150 O\n0.859998 0.013945 0.617207 O\n0.336568 0.577503 0.845358 O\n0.351136 0.773189 0.629971 O\n0.093681 0.144298 0.359389 O\n0.861785 0.216169 0.426023 O\n0.500162 0.311613 0.209648 O\n0.549579 0.619689 0.763029 O\n0.991730 0.529725 0.200502 O\n0.148249 0.077428 0.663556 O\n0.750806 0.712922 0.603767 O\n0.153024 0.249952 0.125928 O\n0.427303 0.117718 0.614425 O\n0.953411 0.329619 0.895374 O\n0.823332 0.297377 0.174263 O\n0.281946 0.448254 0.352576 O\n0.924438 0.511937 0.484029 O\n0.148494 0.091408 0.914525 O\n0.630810 0.070955 0.083568 O\n0.664964 0.010093 0.365377 O\n0.255120 0.295024 0.809390 O\n0.005483 0.607837 0.855140 O\n0.145935 0.723380 0.273176 O\n0.881738 0.807430 0.351537 O\n0.062535 0.293071 0.606904 O\n0.436820 0.942904 0.255097 O\n0.167180 0.538540 0.656427 O\n0.637382 0.387023 0.462939 O\n0.966565 0.918022 0.143320 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Ba-O",
"density": 4.884183232291755,
"density_atomic": 0.03836682910791268,
"volume": 2606.418156651269,
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"formula_full": "Ba50 O50",
"formula_reduced": "BaO",
"formula_anonymous": "AB",
"energy": -602.77431641,
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"updated_at": "2021-11-28T01:37:39.324000Z",
"spacegroup": 1
},
{
"id": "mp-1204100",
"created_at": "2022-09-04T14:46:55.478986Z",
"structure_string": "Na4 Ca4 Al12 Si18 H32 O76\n1.0\n0.000000 -0.000000 6.644353\n9.366842 -0.000000 3.322177\n0.000000 28.610926 3.322177\nNa Ca Al Si H O\n4 4 12 18 32 76\ndirect\n0.174293 0.436811 0.977185 Na\n0.588289 0.563189 0.022815 Na\n0.361104 0.063189 0.477185 Na\n0.901478 0.936811 0.522815 Na\n0.232974 0.956588 0.846121 Ca\n0.035683 0.043412 0.153879 Ca\n0.939562 0.543412 0.346121 Ca\n0.829094 0.456588 0.653879 Ca\n0.361027 0.075975 0.939082 Al\n0.376084 0.924025 0.060918 Al\n0.187003 0.424025 0.439082 Al\n0.050109 0.575975 0.560918 Al\n0.554248 0.408865 0.774482 Al\n0.737596 0.591135 0.225518 Al\n0.713113 0.091135 0.274482 Al\n0.078730 0.908865 0.725518 Al\n0.409716 0.578130 0.895440 Al\n0.883287 0.421870 0.104560 Al\n0.737846 0.921870 0.395440 Al\n0.055157 0.078130 0.604560 Al\n0.756313 0.000000 0.000000 Si\n0.506313 0.500000 0.500000 Si\n0.856946 0.508350 0.837262 Si\n0.202558 0.491650 0.162738 Si\n0.115295 0.991650 0.337262 Si\n0.444208 0.008350 0.662738 Si\n0.238201 0.810843 0.971296 Si\n0.020340 0.189157 0.028704 Si\n0.799044 0.689157 0.471296 Si\n0.959497 0.310843 0.528704 Si\n0.162075 0.684022 0.805945 Si\n0.652042 0.315978 0.194055 Si\n0.596096 0.815978 0.305945 Si\n0.718020 0.184022 0.694055 Si\n0.320350 0.306752 0.860664 Si\n0.487766 0.693248 0.139336 Si\n0.377102 0.193248 0.360664 Si\n0.931014 0.806752 0.639336 Si\n0.791163 0.061716 0.908927 H\n0.761807 0.938284 0.091073 H\n0.602879 0.438284 0.408927 H\n0.450091 0.561716 0.591073 H\n0.803884 0.154346 0.863563 H\n0.821792 0.845654 0.136437 H\n0.708229 0.345654 0.363563 H\n0.417446 0.654346 0.636437 H\n0.705269 0.792311 0.806814 H\n0.304395 0.207689 0.193186 H\n0.247581 0.707689 0.306814 H\n0.262084 0.292311 0.693186 H\n0.614435 0.934325 0.778109 H\n0.326868 0.065675 0.221891 H\n0.298760 0.565675 0.278109 H\n0.142544 0.434325 0.721891 H\n0.785584 0.609309 0.933795 H\n0.328688 0.390690 0.066205 H\n0.144893 0.890691 0.433795 H\n0.469378 0.109310 0.566205 H\n0.867094 0.703085 0.966263 H\n0.536442 0.296915 0.033737 H\n0.320179 0.796915 0.466263 H\n0.583357 0.203085 0.533737 H\n0.055293 0.243460 0.803772 H\n0.102525 0.756540 0.196228 H\n0.048754 0.256540 0.303772 H\n0.609065 0.743460 0.696228 H\n0.002473 0.143728 0.769034 H\n0.915235 0.856272 0.230966 H\n0.896201 0.356272 0.269034 H\n0.521507 0.643728 0.730966 H\n0.683113 0.565274 0.883172 O\n0.131559 0.434726 0.116828 O\n0.998387 0.934726 0.383172 O\n0.316285 0.065274 0.616828 O\n0.760151 0.450021 0.796751 O\n0.006923 0.549979 0.203249 O\n0.960172 0.049979 0.296751 O\n0.306902 0.950021 0.703249 O\n0.621203 0.043274 0.955085 O\n0.619562 0.956726 0.044915 O\n0.414477 0.456726 0.455085 O\n0.326288 0.543274 0.544915 O\n0.347650 0.148076 0.882628 O\n0.378354 0.851924 0.117372 O\n0.245725 0.351924 0.382628 O\n0.980278 0.648076 0.617372 O\n0.100309 0.843891 0.783482 O\n0.727682 0.156109 0.216518 O\n0.694200 0.656109 0.283482 O\n0.633791 0.343891 0.716518 O\n0.317362 0.646857 0.952595 O\n0.916815 0.353143 0.047405 O\n0.714220 0.853143 0.452595 O\n0.019957 0.146857 0.547405 O\n0.257612 0.699033 0.855022 O\n0.811667 0.300967 0.144978 O\n0.706645 0.800967 0.355022 O\n0.862634 0.199033 0.644978 O\n0.473409 0.289977 0.811880 O\n0.575266 0.710023 0.188120 O\n0.513386 0.210023 0.311880 O\n0.035289 0.789977 0.688120 O\n0.177844 0.188753 0.981068 O\n0.347665 0.811247 0.018932 O\n0.116597 0.311247 0.481068 O\n0.908912 0.688753 0.518932 O\n0.301605 0.916973 0.931329 O\n0.149907 0.083027 0.068671 O\n0.968578 0.583027 0.431329 O\n0.982935 0.416973 0.568671 O\n0.335155 0.568092 0.770331 O\n0.673577 0.431908 0.229669 O\n0.653247 0.931908 0.270331 O\n0.855486 0.068092 0.729669 O\n0.365806 0.412133 0.897513 O\n0.675452 0.587867 0.102487 O\n0.527939 0.087867 0.397513 O\n0.013319 0.912133 0.602487 O\n0.064701 0.375827 0.851338 O\n0.291866 0.624173 0.148662 O\n0.190528 0.124173 0.351338 O\n0.666040 0.875827 0.648662 O\n0.938202 0.643427 0.817763 O\n0.399391 0.356573 0.182237 O\n0.331628 0.856573 0.317763 O\n0.505964 0.143427 0.682237 O\n0.972561 0.863238 0.983550 O\n0.819349 0.136762 0.016450 O\n0.585799 0.636762 0.483550 O\n0.706111 0.363238 0.516450 O\n0.890786 0.078876 0.882490 O\n0.852153 0.921124 0.117510 O\n0.719662 0.421124 0.382490 O\n0.523277 0.578876 0.617510 O\n0.572674 0.872331 0.801414 O\n0.246419 0.127669 0.198586 O\n0.195005 0.627669 0.301414 O\n0.124088 0.372331 0.698586 O\n0.839291 0.612277 0.964496 O\n0.416065 0.387723 0.035504 O\n0.201568 0.887723 0.464496 O\n0.553788 0.112277 0.535504 O\n0.097700 0.144663 0.792697 O\n0.035060 0.855337 0.207303 O\n0.992363 0.355337 0.292697 O\n0.640398 0.644663 0.707303 O\n",
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"volume": 1780.646892799688,
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"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
"formula_reduced": "Na2Ca2Al6Si9(H8O19)2",
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},
{
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"structure_string": "K2 C2 N2 O2\n1.0\n0.000000 4.297554 4.389186\n3.573556 0.000000 4.389186\n3.573556 4.297554 0.000000\nK C N O\n2 2 2 2\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.357716 0.357716 0.642284 N\n0.642284 0.642284 0.357716 N\n0.863193 0.136807 0.863193 O\n0.136807 0.863193 0.136807 O\n",
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{
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"structure_string": "Mg4 H56 S4 O44\n1.0\n6.804791 0.000000 0.000000\n0.000000 11.992958 0.000000\n0.000000 0.000000 12.081265\nMg H S O\n4 56 4 44\ndirect\n0.037667 0.419322 0.106765 Mg\n0.537667 0.080678 0.893235 Mg\n0.962333 0.919322 0.393235 Mg\n0.462333 0.580678 0.606765 Mg\n0.482002 0.516082 0.867867 H\n0.982002 0.983918 0.132133 H\n0.517998 0.016082 0.632133 H\n0.017998 0.483918 0.367867 H\n0.538477 0.565227 0.985087 H\n0.038477 0.934773 0.014913 H\n0.461523 0.065227 0.514913 H\n0.961523 0.434773 0.485087 H\n0.104235 0.596425 0.501154 H\n0.604235 0.903575 0.498846 H\n0.895765 0.096425 0.998846 H\n0.395765 0.403575 0.001154 H\n0.174614 0.721484 0.530808 H\n0.674614 0.778516 0.469192 H\n0.825386 0.221484 0.969192 H\n0.325386 0.278516 0.030808 H\n0.733350 0.582352 0.442302 H\n0.233350 0.917648 0.557698 H\n0.266650 0.082352 0.057698 H\n0.766650 0.417648 0.942302 H\n0.534623 0.636842 0.392198 H\n0.034623 0.863158 0.607802 H\n0.465377 0.136842 0.107802 H\n0.965377 0.363158 0.892198 H\n0.477879 0.394810 0.472492 H\n0.977879 0.105190 0.527508 H\n0.397999 0.766991 0.725207 H\n0.522121 0.894810 0.027508 H\n0.300507 0.378844 0.555449 H\n0.800507 0.121156 0.444551 H\n0.699493 0.878844 0.944551 H\n0.199493 0.621156 0.055449 H\n0.758900 0.453613 0.685151 H\n0.258900 0.046387 0.314849 H\n0.241100 0.953613 0.814849 H\n0.741100 0.546387 0.185151 H\n0.811103 0.577459 0.726467 H\n0.311103 0.922541 0.273533 H\n0.188897 0.077459 0.773533 H\n0.688897 0.422541 0.226467 H\n0.240864 0.452268 0.754815 H\n0.740864 0.047732 0.245185 H\n0.759136 0.952268 0.745185 H\n0.259136 0.547732 0.254815 H\n0.195781 0.579462 0.775429 H\n0.695781 0.920538 0.224571 H\n0.804219 0.079462 0.724571 H\n0.304219 0.420538 0.275429 H\n0.630867 0.765333 0.700717 H\n0.130867 0.734667 0.299283 H\n0.369133 0.265333 0.799283 H\n0.869133 0.234667 0.200717 H\n0.102001 0.233009 0.225207 H\n0.602001 0.266991 0.774793 H\n0.897999 0.733009 0.274793 H\n0.022121 0.605190 0.972492 H\n0.496524 0.720802 0.179838 S\n0.996524 0.779198 0.820162 S\n0.503476 0.220802 0.320162 S\n0.003476 0.279198 0.679838 S\n0.553038 0.498589 0.937440 O\n0.053038 0.001411 0.062560 O\n0.446962 0.998589 0.562560 O\n0.946962 0.501411 0.437440 O\n0.206475 0.641694 0.539287 O\n0.706475 0.858306 0.460713 O\n0.793525 0.141694 0.960713 O\n0.293525 0.358306 0.039287 O\n0.615166 0.628604 0.459840 O\n0.115166 0.871396 0.540160 O\n0.384834 0.128604 0.040160 O\n0.884834 0.371396 0.959840 O\n0.423583 0.421939 0.543039 O\n0.923583 0.078061 0.456961 O\n0.576417 0.921939 0.956961 O\n0.076417 0.578061 0.043039 O\n0.728183 0.534236 0.675282 O\n0.228183 0.965764 0.324718 O\n0.271817 0.034236 0.824718 O\n0.771817 0.465764 0.175282 O\n0.303299 0.527599 0.753235 O\n0.803299 0.972401 0.246765 O\n0.696701 0.027599 0.746765 O\n0.196701 0.472401 0.253235 O\n0.501787 0.736544 0.676151 O\n0.001787 0.763456 0.323849 O\n0.498213 0.236544 0.823849 O\n0.998213 0.263456 0.176151 O\n0.132962 0.322272 0.772267 O\n0.632962 0.177728 0.227733 O\n0.867038 0.822272 0.727733 O\n0.367038 0.677728 0.272267 O\n0.798269 0.316052 0.701388 O\n0.298269 0.183948 0.298612 O\n0.201731 0.816052 0.798612 O\n0.701731 0.683948 0.201388 O\n0.013165 0.154287 0.678377 O\n0.513165 0.345713 0.321623 O\n0.986835 0.654287 0.821623 O\n0.486835 0.845713 0.178377 O\n0.072191 0.324697 0.572441 O\n0.572191 0.175303 0.427559 O\n0.927809 0.824697 0.927559 O\n0.427809 0.675303 0.072441 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-O-S",
"density": 1.6604571570846225,
"density_atomic": 0.10953937059181823,
"volume": 985.9468738636955,
"volume_molar": 5.497695237304758,
"formula_full": "Mg4 H56 S4 O44",
"formula_reduced": "MgH14SO11",
"formula_anonymous": "ABC11D14",
"energy": -595.73606488,
"energy_per_atom": -5.516074674814814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.50806488,
"band_gap": 5.1954,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.950000Z",
"spacegroup": 19
},
{
"id": "mp-1517733",
"created_at": "2022-09-04T14:46:39.695083Z",
"structure_string": "Sr1 Ca1 Dy1 V1 O6\n1.0\n0.000000 -4.084088 -4.084088\n4.084088 0.000000 -4.084088\n4.084088 -4.084088 0.000000\nSr Ca Dy V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.731631 0.268369 0.268369 O\n0.268369 0.731631 0.731631 O\n0.731631 0.268369 0.731631 O\n0.268369 0.731631 0.268369 O\n0.731631 0.731631 0.268369 O\n0.268369 0.268369 0.731631 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Dy",
"V",
"O"
],
"chemical_system": "Ca-Dy-O-Sr-V",
"density": 5.327829308444364,
"density_atomic": 0.07339808524487072,
"volume": 136.24333613932836,
"volume_molar": 8.204765478430305,
"formula_full": "Sr1 Ca1 Dy1 V1 O6",
"formula_reduced": "SrCaDyVO6",
"formula_anonymous": "ABCDE6",
"energy": -78.09139174,
"energy_per_atom": -7.809139174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.26939174,
"band_gap": 1.6157000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.328000Z",
"spacegroup": 216
}
]
}