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{
"id": "mp-18576",
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{
"id": "mp-1228675",
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"structure_string": "Ba3 P6 O22\n1.0\n4.193647 8.172219 0.000000\n-4.193647 8.172219 0.000000\n0.000000 1.082645 7.773269\nBa P O\n3 6 22\ndirect\n0.801435 0.801435 0.932111 Ba\n0.199587 0.199587 0.058396 Ba\n0.952209 0.952209 0.422556 Ba\n0.536209 0.198652 0.696716 P\n0.198652 0.536209 0.696716 P\n0.465807 0.804348 0.302790 P\n0.804348 0.465807 0.302790 P\n0.690420 0.690420 0.592170 P\n0.313365 0.313365 0.401044 P\n0.471506 0.103999 0.816561 O\n0.103999 0.471506 0.816561 O\n0.531430 0.899016 0.182988 O\n0.899016 0.531430 0.182988 O\n0.730963 0.124801 0.696786 O\n0.124801 0.730963 0.696786 O\n0.272957 0.874634 0.291231 O\n0.874634 0.272957 0.291231 O\n0.498926 0.199914 0.498039 O\n0.199914 0.498926 0.498039 O\n0.500863 0.801876 0.500648 O\n0.801876 0.500863 0.500648 O\n0.783071 0.783071 0.553768 O\n0.220992 0.220992 0.421064 O\n0.713488 0.099311 0.134386 O\n0.099311 0.713488 0.134386 O\n0.302233 0.849011 0.908779 O\n0.849011 0.302233 0.908779 O\n0.411684 0.411684 0.726660 O\n0.591210 0.591210 0.271316 O\n0.656186 0.656186 0.781436 O\n0.352888 0.352888 0.213329 O\n",
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"formula_full": "Ba3 P6 O22",
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"spacegroup": 8
},
{
"id": "mp-1221698",
"created_at": "2022-09-04T14:48:03.442375Z",
"structure_string": "Mo4 P8 O30\n1.0\n6.832813 0.000000 0.000000\n0.000000 8.496096 0.000000\n0.000000 3.072524 10.674692\nMo P O\n4 8 30\ndirect\n0.999175 0.202868 0.348215 Mo\n0.498182 0.797461 0.152613 Mo\n0.501818 0.797461 0.652613 Mo\n0.000825 0.202868 0.848215 Mo\n0.309950 0.185401 0.100939 P\n0.807723 0.816974 0.399140 P\n0.192277 0.816974 0.899140 P\n0.690050 0.185401 0.600939 P\n0.637249 0.413886 0.126871 P\n0.133477 0.581012 0.377435 P\n0.866523 0.581012 0.877435 P\n0.362751 0.413886 0.626871 P\n0.921827 0.973387 0.340380 O\n0.421113 0.027076 0.159961 O\n0.578887 0.027076 0.659961 O\n0.078173 0.973387 0.840380 O\n0.777840 0.194825 0.473919 O\n0.275790 0.806318 0.027881 O\n0.724210 0.806318 0.527881 O\n0.222160 0.194825 0.973919 O\n0.182945 0.155389 0.454858 O\n0.683332 0.844456 0.047220 O\n0.316668 0.844456 0.547220 O\n0.817055 0.155389 0.954858 O\n0.469841 0.330812 0.066431 O\n0.963021 0.669592 0.429818 O\n0.036979 0.669592 0.929818 O\n0.530159 0.330812 0.566431 O\n0.043551 0.454744 0.321833 O\n0.546393 0.545768 0.175694 O\n0.453607 0.545768 0.675694 O\n0.956449 0.454744 0.821833 O\n0.165006 0.228220 0.190394 O\n0.658872 0.777070 0.311038 O\n0.341128 0.777070 0.811038 O\n0.834994 0.228220 0.690394 O\n0.756682 0.288302 0.218321 O\n0.268760 0.701055 0.293898 O\n0.731240 0.701055 0.793898 O\n0.243318 0.288302 0.718321 O\n0.767142 0.491384 0.007140 O\n0.232858 0.491384 0.507140 O\n",
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"elements": [
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"density_atomic": 0.06777585285445477,
"volume": 619.6897306507213,
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"formula_full": "Mo4 P8 O30",
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"formula_anonymous": "A2B4C15",
"energy": -337.18110451,
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"updated_at": "2021-11-28T01:38:17.132000Z",
"spacegroup": 7
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{
"id": "mp-1212754",
"created_at": "2022-09-04T14:48:03.462576Z",
"structure_string": "Gd2 Cl6 O24\n1.0\n4.755972 -8.237585 0.000000\n4.755972 8.237585 0.000000\n0.000000 0.000000 5.768542\nGd Cl O\n2 6 24\ndirect\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n0.909224 0.297514 0.750000 Cl\n0.090776 0.702486 0.250000 Cl\n0.388289 0.090776 0.750000 Cl\n0.611711 0.909224 0.250000 Cl\n0.702486 0.611711 0.750000 Cl\n0.297514 0.388289 0.250000 Cl\n0.855800 0.350461 0.954649 O\n0.144200 0.649539 0.045351 O\n0.494661 0.144200 0.954649 O\n0.144200 0.649539 0.454649 O\n0.505339 0.855800 0.045351 O\n0.855800 0.350461 0.545351 O\n0.649539 0.505339 0.954649 O\n0.505339 0.855800 0.454649 O\n0.350461 0.494661 0.045351 O\n0.494661 0.144200 0.545351 O\n0.350461 0.494661 0.454649 O\n0.649539 0.505339 0.545351 O\n0.847016 0.126908 0.750000 O\n0.152984 0.873092 0.250000 O\n0.279892 0.152984 0.750000 O\n0.720108 0.847016 0.250000 O\n0.873092 0.720108 0.750000 O\n0.126908 0.279892 0.250000 O\n0.615805 0.702549 0.750000 O\n0.384195 0.297451 0.250000 O\n0.086744 0.384195 0.750000 O\n0.913256 0.615805 0.250000 O\n0.297451 0.913256 0.750000 O\n0.702549 0.086744 0.250000 O\n",
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"elements": [
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],
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"volume": 451.99668818989494,
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"formula_full": "Gd2 Cl6 O24",
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"spacegroup": 176
},
{
"id": "mp-1349371",
"created_at": "2022-09-04T14:48:03.662771Z",
"structure_string": "Mn32 O48\n1.0\n-10.497848 0.000000 0.000000\n5.248478 9.158795 0.000000\n-0.004213 -6.055449 -8.755510\nMn O\n32 48\ndirect\n0.248803 0.255810 0.244390 Mn\n0.751197 0.744190 0.755610 Mn\n0.249624 0.752915 0.245500 Mn\n0.750376 0.247085 0.754500 Mn\n0.748889 0.750101 0.246148 Mn\n0.251111 0.249899 0.753852 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.764227 0.235298 0.286496 Mn\n0.235773 0.764702 0.713504 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.861445 0.134905 0.118444 Mn\n0.138555 0.865095 0.881556 Mn\n0.387298 0.137585 0.116769 Mn\n0.612702 0.862415 0.883231 Mn\n0.866109 0.609764 0.117639 Mn\n0.133891 0.390236 0.882361 Mn\n0.369330 0.114826 0.621111 Mn\n0.630670 0.885174 0.378889 Mn\n0.365887 0.633267 0.620121 Mn\n0.634113 0.366733 0.379879 Mn\n0.880991 0.631073 0.618710 Mn\n0.119009 0.368927 0.381290 Mn\n0.389510 0.613255 0.162118 Mn\n0.610490 0.386745 0.837882 Mn\n0.886107 0.115674 0.652488 Mn\n0.113893 0.884326 0.347512 Mn\n0.276583 0.269481 0.069046 O\n0.723417 0.730519 0.930954 O\n0.061580 0.717907 0.070486 O\n0.938420 0.282093 0.929514 O\n0.726558 0.940928 0.074100 O\n0.273442 0.059072 0.925900 O\n0.021273 0.521745 0.681573 O\n0.978727 0.478255 0.318427 O\n0.181806 0.976665 0.679930 O\n0.818194 0.023335 0.320070 O\n0.491117 0.818406 0.681225 O\n0.508883 0.181594 0.318775 O\n0.219665 0.234179 0.421224 O\n0.780335 0.765821 0.578776 O\n0.436850 0.791029 0.418244 O\n0.563150 0.208971 0.581756 O\n0.774744 0.560966 0.416116 O\n0.225256 0.439034 0.583884 O\n0.459450 0.951494 0.823228 O\n0.540550 0.048506 0.176772 O\n0.316883 0.544596 0.824118 O\n0.683117 0.455404 0.175882 O\n0.049654 0.683489 0.823351 O\n0.950346 0.316511 0.176649 O\n0.660134 0.198795 0.942935 O\n0.339866 0.801205 0.057065 O\n0.478898 0.334526 0.947853 O\n0.521102 0.665474 0.052147 O\n0.800593 0.517870 0.944065 O\n0.199407 0.482130 0.055935 O\n0.554401 0.575533 0.703213 O\n0.445599 0.424467 0.296787 O\n0.715227 0.443133 0.694461 O\n0.284773 0.556867 0.305539 O\n0.421834 0.285534 0.694556 O\n0.578166 0.714466 0.305444 O\n0.830079 0.303222 0.526815 O\n0.169921 0.696778 0.473185 O\n0.005039 0.175757 0.523468 O\n0.994961 0.824243 0.476532 O\n0.700040 0.020307 0.505135 O\n0.299960 0.979693 0.494865 O\n0.937229 0.924963 0.783832 O\n0.062771 0.075037 0.216168 O\n0.782720 0.058802 0.795547 O\n0.217280 0.941198 0.204453 O\n0.072981 0.213656 0.797991 O\n0.927019 0.786344 0.202009 O\n",
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"formula_full": "Mn32 O48",
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"energy": -462.1698684100001,
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{
"id": "mp-557025",
"created_at": "2022-09-04T14:48:03.444998Z",
"structure_string": "K24 Se12 O48\n1.0\n6.146550 0.000000 0.000000\n0.000000 10.652734 0.000000\n0.000000 0.000000 23.369937\nK Se O\n24 12 48\ndirect\n0.767624 0.294214 0.333454 K\n0.267624 0.705786 0.666546 K\n0.251089 0.421777 0.109868 K\n0.232378 0.705867 0.000229 K\n0.732378 0.205867 0.499771 K\n0.267624 0.794214 0.166546 K\n0.232378 0.794133 0.500229 K\n0.751089 0.578223 0.890132 K\n0.756535 0.206537 0.166895 K\n0.756535 0.293463 0.666895 K\n0.734272 0.923273 0.056609 K\n0.734272 0.576727 0.556609 K\n0.234272 0.076727 0.943391 K\n0.265622 0.079977 0.276726 K\n0.265622 0.420023 0.776726 K\n0.765622 0.579977 0.223274 K\n0.251089 0.078223 0.609868 K\n0.767624 0.205786 0.833454 K\n0.256535 0.793463 0.833105 K\n0.234272 0.423273 0.443391 K\n0.765622 0.920023 0.723274 K\n0.256535 0.706537 0.333105 K\n0.732378 0.294133 0.999771 K\n0.751089 0.921777 0.390132 K\n0.254456 0.418040 0.259252 Se\n0.235880 0.082130 0.092850 Se\n0.253485 0.081354 0.425919 Se\n0.735880 0.582130 0.407150 Se\n0.253485 0.418646 0.925919 Se\n0.754456 0.918040 0.240748 Se\n0.235880 0.417870 0.592850 Se\n0.753485 0.581354 0.074081 Se\n0.754456 0.581960 0.740748 Se\n0.735880 0.917870 0.907150 Se\n0.254456 0.081960 0.759252 Se\n0.753485 0.918646 0.574081 Se\n0.529135 0.644058 0.770065 O\n0.018413 0.339721 0.567908 O\n0.974020 0.847954 0.601875 O\n0.463755 0.339209 0.576003 O\n0.244214 0.559321 0.560535 O\n0.529906 0.835853 0.590662 O\n0.963755 0.839209 0.923997 O\n0.282676 0.429675 0.996653 O\n0.029135 0.355942 0.229935 O\n0.018413 0.160279 0.067908 O\n0.782676 0.570325 0.003347 O\n0.744214 0.059321 0.939465 O\n0.232346 0.937716 0.396351 O\n0.974020 0.652046 0.101875 O\n0.463755 0.160791 0.076003 O\n0.713892 0.934980 0.836514 O\n0.795578 0.440318 0.770899 O\n0.713892 0.565020 0.336514 O\n0.474020 0.152046 0.398125 O\n0.963755 0.660791 0.423997 O\n0.295578 0.940318 0.729101 O\n0.744214 0.440679 0.439465 O\n0.244214 0.940679 0.060535 O\n0.029135 0.144058 0.729935 O\n0.282676 0.070325 0.496653 O\n0.029906 0.335853 0.909338 O\n0.213892 0.434980 0.663486 O\n0.716189 0.932183 0.170404 O\n0.468168 0.174885 0.744903 O\n0.795578 0.059682 0.270899 O\n0.518413 0.839721 0.932092 O\n0.529906 0.664147 0.090662 O\n0.216189 0.067817 0.829596 O\n0.732345 0.062284 0.603649 O\n0.732345 0.437716 0.103649 O\n0.468168 0.325115 0.244903 O\n0.213892 0.065020 0.163486 O\n0.529135 0.855942 0.270065 O\n0.716189 0.567817 0.670404 O\n0.295578 0.559682 0.229101 O\n0.029906 0.164147 0.409338 O\n0.782676 0.929675 0.503347 O\n0.518413 0.660279 0.432092 O\n0.216189 0.432183 0.329596 O\n0.474020 0.347954 0.898125 O\n0.232346 0.562284 0.896351 O\n0.968168 0.674885 0.755097 O\n0.968168 0.825115 0.255097 O\n",
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"elements": [
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"formula_full": "K24 Se12 O48",
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{
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"structure_string": "Y1 Ga2\n1.0\n2.108735 -3.652436 0.000000\n2.108735 3.652436 0.000000\n0.000000 0.000000 4.134033\nY Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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