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{
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{
"id": "mp-1196072",
"created_at": "2022-09-04T14:47:46.429085Z",
"structure_string": "K12 Sc4 Cl24\n1.0\n0.000000 -7.675075 0.000000\n-11.926220 0.000000 4.292870\n0.035217 0.000000 -13.024744\nK Sc Cl\n12 4 24\ndirect\n0.505447 0.370189 0.604063 K\n0.005447 0.129811 0.395937 K\n0.494553 0.629811 0.395937 K\n0.994553 0.870189 0.604063 K\n0.556271 0.120953 0.821913 K\n0.056271 0.379047 0.178087 K\n0.443729 0.879047 0.178087 K\n0.943729 0.620953 0.821913 K\n0.057417 0.271896 0.809891 K\n0.557417 0.228104 0.190109 K\n0.942583 0.728104 0.190109 K\n0.442583 0.771896 0.809891 K\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.693986 0.385086 0.847652 Cl\n0.193986 0.114914 0.152348 Cl\n0.306014 0.614914 0.152348 Cl\n0.806014 0.885086 0.847652 Cl\n0.775014 0.092418 0.601601 Cl\n0.275014 0.407582 0.398399 Cl\n0.224986 0.907582 0.398399 Cl\n0.724986 0.592418 0.601601 Cl\n0.318077 0.153395 0.627085 Cl\n0.818077 0.346605 0.372915 Cl\n0.681923 0.846605 0.372915 Cl\n0.181923 0.653395 0.627085 Cl\n0.362219 0.322003 0.009026 Cl\n0.862219 0.177997 0.990974 Cl\n0.637781 0.677997 0.990974 Cl\n0.137781 0.822003 0.009026 Cl\n0.286275 0.500880 0.856498 Cl\n0.786275 0.999120 0.143502 Cl\n0.713725 0.499120 0.143502 Cl\n0.213725 0.000880 0.856498 Cl\n0.023831 0.387189 0.620042 Cl\n0.523831 0.112811 0.379958 Cl\n0.976169 0.612811 0.379958 Cl\n0.476169 0.887189 0.620042 Cl\n",
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},
{
"id": "mp-1245278",
"created_at": "2022-09-04T14:47:45.389005Z",
"structure_string": "Na68 O34\n1.0\n12.260286 -0.098382 -0.085760\n-0.096147 11.128745 0.217829\n-0.087898 0.228572 12.775587\nNa O\n68 34\ndirect\n0.706531 0.370593 0.422215 Na\n0.470858 0.898581 0.015240 Na\n0.176230 0.295944 0.156555 Na\n0.034922 0.154468 0.004103 Na\n0.801005 0.075143 0.728167 Na\n0.839632 0.510216 0.071335 Na\n0.407094 0.457959 0.439927 Na\n0.821757 0.126616 0.281514 Na\n0.250899 0.236029 0.391064 Na\n0.593265 0.499015 0.844039 Na\n0.017525 0.895745 0.395698 Na\n0.914469 0.775886 0.993830 Na\n0.531819 0.051299 0.588759 Na\n0.148900 0.338389 0.716794 Na\n0.582688 0.661472 0.045732 Na\n0.769947 0.888593 0.854944 Na\n0.897029 0.336252 0.587076 Na\n0.889538 0.242095 0.835238 Na\n0.097782 0.383830 0.922669 Na\n0.002685 0.863683 0.807692 Na\n0.973985 0.690388 0.229632 Na\n0.617221 0.825429 0.559287 Na\n0.424587 0.579126 0.227291 Na\n0.426454 0.680836 0.547667 Na\n0.531553 0.234225 0.397846 Na\n0.862299 0.496954 0.834731 Na\n0.510753 0.764398 0.824433 Na\n0.280837 0.042292 0.819056 Na\n0.018934 0.642088 0.677379 Na\n0.842752 0.021849 0.087483 Na\n0.549361 0.111408 0.193078 Na\n0.058840 0.998507 0.600606 Na\n0.063800 0.610040 0.936996 Na\n0.235956 0.811421 0.049726 Na\n0.749280 0.293730 0.995250 Na\n0.449635 0.284568 0.626943 Na\n0.667978 0.857503 0.143784 Na\n0.402784 0.328370 0.226810 Na\n0.182765 0.481923 0.444945 Na\n0.693573 0.317837 0.694422 Na\n0.314447 0.584656 0.974396 Na\n0.447169 0.791529 0.349728 Na\n0.082249 0.084988 0.278586 Na\n0.867665 0.584261 0.477806 Na\n0.046106 0.917914 0.109975 Na\n0.190449 0.745428 0.464219 Na\n0.672466 0.416414 0.191691 Na\n0.182785 0.544281 0.207348 Na\n0.939012 0.397995 0.293895 Na\n0.632205 0.609137 0.322019 Na\n0.277914 0.143831 0.003420 Na\n0.033478 0.220811 0.456456 Na\n0.303835 0.362578 0.904099 Na\n0.245300 0.160468 0.606221 Na\n0.328332 0.921290 0.645978 Na\n0.505448 0.320703 0.033530 Na\n0.331225 0.050516 0.180769 Na\n0.793443 0.763549 0.318666 Na\n0.770600 0.130466 0.518750 Na\n0.331197 0.005433 0.423350 Na\n0.785490 0.693762 0.715782 Na\n0.233773 0.742747 0.806284 Na\n0.644590 0.072958 0.984966 Na\n0.522920 0.127848 0.823550 Na\n0.844501 0.818693 0.538423 Na\n0.062463 0.082118 0.806002 Na\n0.648066 0.552408 0.589066 Na\n0.329858 0.510023 0.696615 Na\n0.640957 0.467389 0.013752 O\n0.159840 0.081950 0.126208 O\n0.924063 0.687431 0.836620 O\n0.928119 0.370535 0.968149 O\n0.178714 0.216803 0.870861 O\n0.826036 0.561790 0.250842 O\n0.147042 0.054354 0.448321 O\n0.709593 0.693433 0.468728 O\n0.540565 0.423629 0.318456 O\n0.318029 0.418368 0.084845 O\n0.701685 0.195154 0.838529 O\n0.860754 0.261078 0.410966 O\n0.811358 0.489239 0.659604 O\n0.716627 0.153316 0.138283 O\n0.506355 0.589994 0.700903 O\n0.910105 0.920030 0.247676 O\n0.315013 0.627616 0.388491 O\n0.967735 0.175053 0.670830 O\n0.360214 0.774752 0.930436 O\n0.281151 0.363210 0.566702 O\n0.455878 0.109443 0.027583 O\n0.162580 0.916743 0.731994 O\n0.535663 0.742992 0.206261 O\n0.618466 0.239163 0.550710 O\n0.642821 0.851506 0.969644 O\n0.008471 0.726290 0.502740 O\n0.085212 0.705844 0.092244 O\n0.398724 0.102963 0.696029 O\n0.940397 0.982807 0.940894 O\n0.752742 0.900478 0.665539 O\n0.200006 0.525251 0.824751 O\n0.441194 0.877994 0.515299 O\n0.124676 0.363153 0.312150 O\n0.400263 0.146365 0.311357 O\n",
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"elements": [
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"density": 2.008383748734609,
"density_atomic": 0.05854296598245574,
"volume": 1742.3100843672244,
"volume_molar": 10.286702525124413,
"formula_full": "Na68 O34",
"formula_reduced": "Na2O",
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"energy": -389.91003485,
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"updated_at": "2021-11-28T01:38:21.896000Z",
"spacegroup": 1
},
{
"id": "mp-699501",
"created_at": "2022-09-04T14:47:45.829182Z",
"structure_string": "Ba20 H40 O40\n1.0\n11.120170 0.000000 0.000000\n0.000000 7.220721 0.000000\n0.000000 6.927214 16.747259\nBa H O\n20 40 40\ndirect\n0.822469 0.186956 0.747020 Ba\n0.677531 0.186956 0.247020 Ba\n0.177531 0.813044 0.252980 Ba\n0.322469 0.813044 0.752980 Ba\n0.976359 0.535253 0.876088 Ba\n0.523641 0.535253 0.376088 Ba\n0.023641 0.464747 0.123912 Ba\n0.476359 0.464747 0.623912 Ba\n0.520462 0.794367 0.124938 Ba\n0.979538 0.794367 0.624938 Ba\n0.479538 0.205633 0.875062 Ba\n0.020462 0.205633 0.375062 Ba\n0.830072 0.941526 0.988525 Ba\n0.669928 0.941526 0.488525 Ba\n0.169928 0.058474 0.011475 Ba\n0.330072 0.058474 0.511475 Ba\n0.669261 0.423298 0.008429 Ba\n0.830739 0.423298 0.508429 Ba\n0.330739 0.576702 0.991571 Ba\n0.169261 0.576702 0.491571 Ba\n0.561023 0.030419 0.727298 H\n0.938977 0.030419 0.227298 H\n0.438977 0.969581 0.272702 H\n0.061023 0.969581 0.772702 H\n0.787723 0.683126 0.753969 H\n0.712277 0.683126 0.253969 H\n0.212277 0.316874 0.246031 H\n0.287723 0.316874 0.746031 H\n0.079531 0.210874 0.830985 H\n0.420469 0.210874 0.330985 H\n0.920469 0.789126 0.169015 H\n0.579531 0.789126 0.669015 H\n0.431026 0.347640 0.165804 H\n0.068974 0.347640 0.665804 H\n0.568974 0.652360 0.834196 H\n0.931026 0.652360 0.334196 H\n0.706855 0.821201 0.859552 H\n0.793145 0.821201 0.359552 H\n0.293145 0.178799 0.140448 H\n0.206855 0.178799 0.640448 H\n0.790557 0.015644 0.137878 H\n0.709443 0.015644 0.637878 H\n0.209443 0.984356 0.862122 H\n0.290557 0.984356 0.362122 H\n0.740402 0.390919 0.844970 H\n0.759598 0.390919 0.344970 H\n0.259598 0.609081 0.155030 H\n0.240402 0.609081 0.655030 H\n0.757267 0.585212 0.152640 H\n0.742733 0.585212 0.652640 H\n0.242733 0.414788 0.847360 H\n0.257267 0.414788 0.347360 H\n0.547404 0.791130 0.926102 H\n0.952596 0.791130 0.426102 H\n0.452596 0.208870 0.073898 H\n0.047404 0.208870 0.573898 H\n0.947291 0.150469 0.072589 H\n0.552709 0.150469 0.572589 H\n0.052709 0.849531 0.927411 H\n0.447291 0.849531 0.427411 H\n0.575973 0.131227 0.749442 O\n0.924027 0.131227 0.249442 O\n0.424027 0.868773 0.250558 O\n0.075973 0.868773 0.750558 O\n0.822144 0.563397 0.749888 O\n0.677856 0.563397 0.249888 O\n0.177856 0.436603 0.250112 O\n0.322144 0.436603 0.750112 O\n0.008599 0.145019 0.861232 O\n0.491401 0.145019 0.361232 O\n0.991401 0.854981 0.138768 O\n0.508599 0.854981 0.638768 O\n0.501786 0.396445 0.132332 O\n0.998214 0.396445 0.632332 O\n0.498214 0.603555 0.867668 O\n0.001786 0.603555 0.367668 O\n0.790755 0.785485 0.873239 O\n0.709245 0.785485 0.373239 O\n0.209245 0.214515 0.126761 O\n0.290755 0.214515 0.626761 O\n0.707758 0.044559 0.119300 O\n0.792242 0.044559 0.619300 O\n0.292242 0.955441 0.880700 O\n0.207758 0.955441 0.380700 O\n0.721671 0.268700 0.892123 O\n0.778329 0.268700 0.392123 O\n0.278329 0.731300 0.107877 O\n0.221671 0.731300 0.607877 O\n0.783943 0.560597 0.105236 O\n0.716057 0.560597 0.605236 O\n0.216057 0.439403 0.894764 O\n0.283943 0.439403 0.394764 O\n0.558576 0.814767 0.975610 O\n0.941424 0.814767 0.475610 O\n0.441424 0.185233 0.024390 O\n0.058576 0.185233 0.524390 O\n0.947223 0.270518 0.022890 O\n0.552777 0.270518 0.522890 O\n0.052777 0.729482 0.977110 O\n0.447223 0.729482 0.477110 O\n",
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"volume": 1344.7319640999858,
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"formula_full": "Ba20 H40 O40",
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},
{
"id": "mp-1228065",
"created_at": "2022-09-04T14:47:46.369138Z",
"structure_string": "Ca2 Zr8 Pb6 O24\n1.0\n-5.867439 3.390024 4.888135\n-5.864826 -3.389383 -4.885513\n-0.000811 -6.797868 4.900061\nCa Zr Pb O\n2 8 6 24\ndirect\n0.530111 0.472115 0.023875 Ca\n0.029156 0.471837 0.525805 Ca\n0.751539 0.252288 0.750415 Zr\n0.249138 0.747312 0.247460 Zr\n0.744741 0.748603 0.246998 Zr\n0.250278 0.254939 0.251433 Zr\n0.246248 0.749638 0.747952 Zr\n0.749429 0.252739 0.253036 Zr\n0.250090 0.253721 0.754568 Zr\n0.750705 0.747219 0.746808 Zr\n0.513116 0.982828 0.525134 Pb\n0.518444 0.985085 0.017932 Pb\n0.013129 0.485391 0.018889 Pb\n0.022105 0.982728 0.513590 Pb\n0.516043 0.483286 0.520829 Pb\n0.013621 0.981542 0.023040 Pb\n0.703339 0.733668 0.489549 O\n0.493684 0.303554 0.262931 O\n0.264170 0.507815 0.699051 O\n0.992673 0.236723 0.200307 O\n0.201152 0.008635 0.760781 O\n0.764607 0.796556 0.988706 O\n0.201934 0.240028 0.493882 O\n0.490746 0.797948 0.756832 O\n0.762469 0.506605 0.195730 O\n0.991006 0.717682 0.689370 O\n0.696937 0.007358 0.258203 O\n0.279024 0.314701 0.994357 O\n0.765398 0.007936 0.702842 O\n0.701225 0.237815 0.992350 O\n0.994237 0.303828 0.763942 O\n0.185271 0.509482 0.279756 O\n0.261653 0.799590 0.489629 O\n0.488945 0.717767 0.187979 O\n0.264019 0.009519 0.205714 O\n0.199413 0.737986 0.990715 O\n0.989135 0.798952 0.257695 O\n0.687428 0.507915 0.777763 O\n0.778108 0.313202 0.493252 O\n0.493533 0.235467 0.698900 O\n",
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"volume": 584.615663885409,
"volume_molar": 8.801594546046953,
"formula_full": "Ca2 Zr8 Pb6 O24",
"formula_reduced": "CaZr4(PbO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -335.2310687,
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"spacegroup": 1
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{
"id": "mp-1032543",
"created_at": "2022-09-04T14:47:55.721121Z",
"structure_string": "Hf1 Mg6 Zn1 O8\n1.0\n8.907485 0.000000 0.000000\n-0.000000 4.348660 0.000000\n0.000000 0.000000 4.348660\nHf Mg Zn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260875 0.000000 0.500000 Mg\n0.739125 0.000000 0.500000 Mg\n0.260875 0.500000 -0.000000 Mg\n0.739125 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.268160 -0.000000 -0.000000 O\n0.731840 0.000000 0.000000 O\n0.255928 0.500000 0.500000 O\n0.744072 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 168.44805744665004,
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"formula_full": "Hf1 Mg6 Zn1 O8",
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"formula_anonymous": "ABC6D8",
"energy": -103.40802065,
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},
{
"id": "mp-662549",
"created_at": "2022-09-04T14:47:56.131915Z",
"structure_string": "Cs8 Ge4 Te16\n1.0\n7.737776 0.000000 0.000000\n0.000000 11.823218 0.000000\n0.000000 0.000000 12.876570\nCs Ge Te\n8 4 16\ndirect\n0.098173 0.555670 0.145691 Cs\n0.598173 0.444330 0.354309 Cs\n0.401827 0.944330 0.645691 Cs\n0.401827 0.555670 0.645691 Cs\n0.598173 0.055670 0.354309 Cs\n0.098173 0.944330 0.145691 Cs\n0.901827 0.444330 0.854309 Cs\n0.901827 0.055670 0.854309 Cs\n0.507085 0.750000 0.936807 Ge\n0.007085 0.250000 0.563193 Ge\n0.492915 0.250000 0.063193 Ge\n0.992915 0.750000 0.436807 Ge\n0.757103 0.750000 0.288914 Te\n0.085951 0.077369 0.432872 Te\n0.682936 0.250000 0.618110 Te\n0.817064 0.250000 0.118110 Te\n0.742897 0.750000 0.788914 Te\n0.585951 0.922631 0.067128 Te\n0.914049 0.577369 0.567128 Te\n0.242897 0.250000 0.711086 Te\n0.257103 0.250000 0.211086 Te\n0.317064 0.750000 0.381890 Te\n0.085951 0.422631 0.432872 Te\n0.914049 0.922631 0.567128 Te\n0.414049 0.422631 0.932872 Te\n0.414049 0.077369 0.932872 Te\n0.182936 0.750000 0.881890 Te\n0.585951 0.577369 0.067128 Te\n",
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],
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