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{
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{
"id": "mp-1186807",
"created_at": "2022-09-04T14:39:49.289911Z",
"structure_string": "Pu2 Mg2\n1.0\n5.407841 0.000000 0.000000\n0.000000 3.052536 0.000000\n0.000000 0.000000 6.138944\nPu Mg\n2 2\ndirect\n0.750000 0.500002 0.359948 Pu\n0.250000 0.500002 0.640052 Pu\n0.250000 0.000000 0.139685 Mg\n0.750000 0.000000 0.860314 Mg\n",
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{
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"formula_full": "Yb4 Be4 Ge2 O14",
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},
{
"id": "mp-1225282",
"created_at": "2022-09-04T14:39:49.294635Z",
"structure_string": "K6 Ti2 Fe2 H8 S8 O38\n1.0\n7.748670 0.000000 -0.622551\n-3.874335 -8.492129 0.311276\n0.117845 0.000000 -12.435768\nK Ti Fe H S O\n6 2 2 8 8 38\ndirect\n0.886796 0.773470 0.750490 K\n0.113326 0.226530 0.250490 K\n0.999854 0.498770 0.000322 K\n0.501083 0.501230 0.500322 K\n0.472100 0.945157 0.749709 K\n0.526943 0.054843 0.249709 K\n0.994135 0.213910 0.642390 Ti\n0.780225 0.786090 0.142390 Ti\n0.231913 0.220373 0.864584 Fe\n0.011540 0.779627 0.364584 Fe\n0.538886 0.391592 0.955598 H\n0.853487 0.392391 0.543529 H\n0.461096 0.607609 0.043529 H\n0.147294 0.608408 0.455598 H\n0.413848 0.243666 0.032642 H\n0.831289 0.246702 0.466499 H\n0.584587 0.753298 0.966499 H\n0.170182 0.756334 0.532642 H\n0.680775 0.361396 0.749491 S\n0.319378 0.638604 0.249491 S\n0.273038 0.547271 0.750421 S\n0.725767 0.452729 0.250421 S\n0.798783 0.074143 0.988860 S\n0.275683 0.074112 0.510361 S\n0.201571 0.925888 0.010361 S\n0.724639 0.925857 0.488860 S\n0.687624 0.166364 0.003086 O\n0.477736 0.172793 0.499982 O\n0.304943 0.827207 0.999982 O\n0.521260 0.833636 0.503086 O\n0.007478 0.184579 0.974353 O\n0.171189 0.182698 0.527484 O\n0.988491 0.817302 0.027484 O\n0.822899 0.815421 0.474353 O\n0.472548 0.251550 0.763257 O\n0.785104 0.254546 0.734237 O\n0.530559 0.745454 0.234237 O\n0.220998 0.748450 0.263257 O\n0.251838 0.442934 0.845362 O\n0.183288 0.437836 0.656651 O\n0.745452 0.562164 0.156651 O\n0.808904 0.557066 0.345362 O\n0.473415 0.640660 0.717130 O\n0.168551 0.644232 0.778712 O\n0.524319 0.355768 0.278712 O\n0.832755 0.359340 0.217130 O\n0.735425 0.456634 0.847982 O\n0.723316 0.459381 0.652380 O\n0.263935 0.540619 0.152380 O\n0.278792 0.543366 0.347982 O\n0.067355 0.141980 0.747783 O\n0.925375 0.858020 0.247783 O\n0.743545 0.955577 0.902327 O\n0.212211 0.955059 0.596475 O\n0.257152 0.044941 0.096475 O\n0.787968 0.044423 0.402327 O\n0.221578 0.005734 0.902221 O\n0.789413 0.010664 0.596809 O\n0.778750 0.989336 0.096809 O\n0.215844 0.994266 0.402221 O\n0.408838 0.327134 0.988234 O\n0.920369 0.329505 0.510638 O\n0.590864 0.670495 0.010638 O\n0.081704 0.672866 0.488234 O\n",
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"density": 2.669615564141969,
"density_atomic": 0.07826983024940684,
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"formula_full": "K6 Ti2 Fe2 H8 S8 O38",
"formula_reduced": "K3TiFeH4S4O19",
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"spacegroup": 9
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{
"id": "mp-1224605",
"created_at": "2022-09-04T14:39:48.474396Z",
"structure_string": "Hf1 Ti4 Pb5 O15\n1.0\n-3.927430 3.927430 0.000000\n-7.853602 -7.853602 4.497672\n0.001937 3.929366 4.508081\nHf Ti Pb O\n1 4 5 15\ndirect\n0.692297 0.904814 0.615405 Hf\n0.301463 0.104185 0.397073 Ti\n0.896036 0.303928 0.207927 Ti\n0.494540 0.499791 0.010921 Ti\n0.086555 0.703444 0.826890 Ti\n0.013603 0.993111 0.972793 Pb\n0.618696 0.200504 0.762607 Pb\n0.216157 0.395109 0.567686 Pb\n0.813994 0.593192 0.372012 Pb\n0.408824 0.783656 0.182352 Pb\n0.345457 0.820210 0.798223 O\n0.750021 0.618702 0.995257 O\n0.154953 0.422581 0.192920 O\n0.558268 0.223293 0.384001 O\n0.967140 0.027412 0.583072 O\n0.856320 0.820210 0.798223 O\n0.254722 0.618702 0.995257 O\n0.652127 0.422581 0.192920 O\n0.057731 0.223293 0.384001 O\n0.449787 0.027412 0.583072 O\n0.244256 0.625978 0.511488 O\n0.650197 0.420520 0.699606 O\n0.052208 0.229433 0.895583 O\n0.459127 0.025048 0.081745 O\n0.861518 0.814889 0.276964 O\n",
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"formula_full": "Hf1 Ti4 Pb5 O15",
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{
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"created_at": "2022-09-04T14:39:49.619721Z",
"structure_string": "Li4 V8 O12 F4\n1.0\n-3.049503 4.272345 6.042155\n3.049503 -4.272345 6.042155\n3.049503 4.272345 -6.042155\nLi V O F\n4 8 12 4\ndirect\n0.270706 0.378668 0.892037 Li\n0.513369 0.621332 0.892037 Li\n0.990857 0.875210 0.115647 Li\n0.240437 0.124790 0.115647 Li\n0.490743 0.000000 0.490743 V\n0.237183 0.749942 0.487241 V\n0.737298 0.250058 0.487241 V\n0.625149 0.619042 0.493048 V\n0.874006 0.867899 0.493048 V\n0.874006 0.380958 0.006106 V\n0.625149 0.132101 0.006106 V\n0.013302 0.500000 0.513302 V\n0.392219 0.652888 0.295204 O\n0.642316 0.902986 0.295204 O\n0.392219 0.097014 0.739331 O\n0.642316 0.347112 0.739331 O\n0.744112 0.000000 0.744112 O\n0.990403 0.735077 0.255326 O\n0.520248 0.264923 0.255326 O\n0.761857 0.500000 0.261857 O\n0.859772 0.152984 0.259786 O\n0.859772 0.599986 0.706788 O\n0.106802 0.400014 0.259786 O\n0.106802 0.847016 0.706788 O\n0.252245 0.500000 0.752245 F\n0.497273 0.755105 0.742168 F\n0.987063 0.244895 0.742168 F\n0.252378 0.000000 0.252378 F\n",
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"formula_full": "Li4 V8 O12 F4",
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{
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"structure_string": "Li1 Ni2 O4\n1.0\n2.813519 0.000000 0.000000\n0.000000 4.995788 0.000000\n0.000000 1.653680 4.862567\nLi Ni O\n1 2 4\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.743688 0.302273 O\n0.500000 0.206612 0.285216 O\n0.000000 0.256312 0.697727 O\n0.500000 0.793388 0.714784 O\n",
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{
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"structure_string": "Sm3 Mg2 W1 S8\n1.0\n6.884511 -0.000200 3.975005\n2.294724 6.274590 3.974858\n0.000118 -0.000086 7.949807\nSm Mg W S\n3 2 1 8\ndirect\n0.500002 0.500023 0.499978 Sm\n0.499999 0.499989 0.000001 Sm\n0.000002 0.499991 0.500012 Sm\n0.874629 0.876100 0.874639 Mg\n0.125372 0.123907 0.125359 Mg\n0.499999 0.999994 0.500007 W\n0.730940 0.772314 0.730932 S\n0.269050 0.227702 0.734184 S\n0.253574 0.739317 0.253555 S\n0.734189 0.227715 0.269037 S\n0.746410 0.260685 0.746432 S\n0.265808 0.772279 0.730967 S\n0.269058 0.227672 0.269086 S\n0.730971 0.772304 0.265813 S\n",
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{
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"structure_string": "Mg4 Al8 Zn6\n1.0\n2.679728 -4.641424 0.000000\n2.679728 4.641424 0.000000\n0.000000 0.000000 13.997308\nMg Al Zn\n4 8 6\ndirect\n0.333333 0.666667 0.952595 Mg\n0.666667 0.333333 0.047405 Mg\n0.666667 0.333333 0.450868 Mg\n0.333333 0.666667 0.549132 Mg\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.832239 0.167761 0.844271 Al\n0.832239 0.664477 0.844271 Al\n0.335523 0.167761 0.844271 Al\n0.167761 0.832239 0.155729 Al\n0.167761 0.335523 0.155729 Al\n0.664477 0.832239 0.155729 Al\n0.168546 0.831454 0.343437 Zn\n0.168546 0.337091 0.343437 Zn\n0.662909 0.831454 0.343437 Zn\n0.831454 0.168546 0.656563 Zn\n0.831454 0.662909 0.656563 Zn\n0.337091 0.168546 0.656563 Zn\n",
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{
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"structure_string": "Rb4 Zr2 O6\n1.0\n6.520669 3.391823 0.000000\n-6.520669 3.391823 0.000000\n0.000000 0.919762 5.885700\nRb Zr O\n4 2 6\ndirect\n0.438778 0.615387 0.482784 Rb\n0.751890 0.237254 0.478085 Rb\n0.615387 0.438778 0.982784 Rb\n0.237254 0.751890 0.978085 Rb\n0.088376 0.988048 0.462776 Zr\n0.988048 0.088376 0.962776 Zr\n0.191644 0.259085 0.227403 O\n0.259085 0.191644 0.727403 O\n0.271432 0.871235 0.431713 O\n0.865677 0.818793 0.219438 O\n0.871235 0.271432 0.931713 O\n0.818793 0.865677 0.719438 O\n",
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{
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"structure_string": "Yb2 Hg1 Ge1\n1.0\n0.000000 3.661865 3.661865\n3.661865 0.000000 3.661865\n3.661865 3.661865 0.000000\nYb Hg Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
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"spacegroup": 225
},
{
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"created_at": "2022-09-04T14:39:48.762585Z",
"structure_string": "Ca6 Sn4 S14\n1.0\n4.966413 0.000000 0.000000\n0.000000 5.042096 0.000000\n0.000000 0.000000 23.478728\nCa Sn S\n6 4 14\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.327244 Ca\n0.500000 0.500000 0.672756 Ca\n0.000000 0.000000 0.169516 Ca\n0.000000 0.000000 0.830484 Ca\n0.500000 0.500000 0.110854 Sn\n0.500000 0.500000 0.889146 Sn\n0.000000 0.000000 0.386967 Sn\n0.000000 0.000000 0.613033 Sn\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.212531 S\n0.500000 0.500000 0.787469 S\n0.000000 0.000000 0.284257 S\n0.000000 0.000000 0.715743 S\n0.500000 0.000000 0.088625 S\n0.500000 0.000000 0.911375 S\n0.000000 0.500000 0.087775 S\n0.000000 0.500000 0.912225 S\n0.000000 0.500000 0.401698 S\n0.000000 0.500000 0.598302 S\n0.500000 0.000000 0.411464 S\n0.500000 0.000000 0.588536 S\n",
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"elements": [
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"formula_full": "Ca6 Sn4 S14",
"formula_reduced": "Ca3Sn2S7",
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{
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}