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{
"id": "mp-1519678",
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"structure_string": "Ba1 Sr1 Ca1 Cr1 O6\n1.0\n0.000000 -4.120425 -4.120425\n4.120425 -0.000000 -4.120425\n4.120425 -4.120425 0.000000\nBa Sr Ca Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Cr\n0.725083 0.274917 0.274917 O\n0.274917 0.725083 0.725083 O\n0.725083 0.274917 0.725083 O\n0.274917 0.725083 0.274917 O\n0.725083 0.725083 0.274917 O\n0.274917 0.274917 0.725083 O\n",
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{
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"formula_full": "Sr4 Be8 B8 O24",
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},
{
"id": "mp-1200067",
"created_at": "2022-09-04T14:39:27.663161Z",
"structure_string": "Yb8 B24 Ru4\n1.0\n3.700012 0.000000 0.000000\n0.000000 9.039673 0.000000\n0.000000 0.000000 11.333629\nYb B Ru\n8 24 4\ndirect\n0.000000 0.327759 0.413371 Yb\n0.000000 0.672241 0.586629 Yb\n0.000000 0.827759 0.086629 Yb\n0.000000 0.172241 0.913371 Yb\n0.000000 0.944588 0.367850 Yb\n0.000000 0.055412 0.632150 Yb\n0.000000 0.444588 0.132150 Yb\n0.000000 0.555412 0.867850 Yb\n0.500000 0.554876 0.433142 B\n0.500000 0.445124 0.566858 B\n0.500000 0.054876 0.066858 B\n0.500000 0.945124 0.933142 B\n0.500000 0.751712 0.418850 B\n0.500000 0.248288 0.581150 B\n0.500000 0.251712 0.081150 B\n0.500000 0.748288 0.918850 B\n0.500000 0.795725 0.263788 B\n0.500000 0.204275 0.736212 B\n0.500000 0.295725 0.236212 B\n0.500000 0.704275 0.763788 B\n0.500000 0.634260 0.185029 B\n0.500000 0.365740 0.814971 B\n0.500000 0.134260 0.314971 B\n0.500000 0.865740 0.685029 B\n0.500000 0.984138 0.211355 B\n0.500000 0.015862 0.788645 B\n0.500000 0.484138 0.288645 B\n0.500000 0.515862 0.711355 B\n0.500000 0.596168 0.025848 B\n0.500000 0.403832 0.974152 B\n0.500000 0.096168 0.474152 B\n0.500000 0.903832 0.525848 B\n0.000000 0.642957 0.319880 Ru\n0.000000 0.357043 0.680120 Ru\n0.000000 0.142957 0.180120 Ru\n0.000000 0.857043 0.819880 Ru\n",
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"elements": [
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"volume": 379.0747396618737,
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"energy": -224.69653508,
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"spacegroup": 55
},
{
"id": "mp-1201650",
"created_at": "2022-09-04T14:39:27.664500Z",
"structure_string": "Ca4 H16 Ir4 O8 F24\n1.0\n9.672001 0.000000 0.000000\n0.000000 5.960978 0.000000\n0.000000 4.208425 10.991810\nCa H Ir O F\n4 16 4 8 24\ndirect\n0.680261 0.212670 0.952992 Ca\n0.819739 0.212670 0.452992 Ca\n0.319739 0.787330 0.047008 Ca\n0.180261 0.787330 0.547008 Ca\n0.860506 0.488214 0.075854 H\n0.639494 0.488214 0.575854 H\n0.139494 0.511786 0.924146 H\n0.360506 0.511786 0.424146 H\n0.842107 0.657476 0.939499 H\n0.657893 0.657476 0.439499 H\n0.157893 0.342524 0.060501 H\n0.342107 0.342524 0.560501 H\n0.641957 0.683647 0.063890 H\n0.858043 0.683647 0.563890 H\n0.358043 0.316353 0.936110 H\n0.141957 0.316353 0.436110 H\n0.592181 0.770355 0.169399 H\n0.907819 0.770355 0.669399 H\n0.407819 0.229645 0.830601 H\n0.092181 0.229645 0.330601 H\n0.038832 0.136852 0.766450 Ir\n0.461168 0.136852 0.266450 Ir\n0.961168 0.863148 0.233550 Ir\n0.538832 0.863148 0.733550 Ir\n0.793288 0.537842 0.009158 O\n0.706712 0.537842 0.509158 O\n0.206712 0.462158 0.990842 O\n0.293288 0.462158 0.490842 O\n0.579465 0.798778 0.082046 O\n0.920535 0.798778 0.582046 O\n0.420535 0.201222 0.917954 O\n0.079465 0.201222 0.417954 O\n0.144070 0.446594 0.716114 F\n0.355930 0.446594 0.216114 F\n0.855930 0.553406 0.283886 F\n0.644070 0.553406 0.783886 F\n0.906806 0.275692 0.847438 F\n0.593194 0.275692 0.347438 F\n0.093194 0.724308 0.152562 F\n0.406806 0.724308 0.652562 F\n0.941227 0.821573 0.815362 F\n0.558773 0.821573 0.315362 F\n0.058773 0.178427 0.184638 F\n0.441227 0.178427 0.684638 F\n0.168652 0.003441 0.679518 F\n0.331348 0.003441 0.179518 F\n0.831348 0.996559 0.320482 F\n0.668652 0.996559 0.820482 F\n0.929363 0.263008 0.617587 F\n0.570637 0.263008 0.117587 F\n0.070637 0.736992 0.382413 F\n0.429363 0.736992 0.882413 F\n0.150098 0.015793 0.913762 F\n0.349902 0.015793 0.413762 F\n0.849902 0.984207 0.086238 F\n0.650098 0.984207 0.586238 F\n",
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"formula_full": "Ca4 H16 Ir4 O8 F24",
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"spacegroup": 14
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{
"id": "mp-2392",
"created_at": "2022-09-04T14:39:27.675028Z",
"structure_string": "Th8 Se20\n1.0\n8.008644 0.000000 0.000000\n0.000000 8.025052 0.000000\n0.000000 0.000000 10.785348\nTh Se\n8 20\ndirect\n0.242423 0.008248 0.852563 Th\n0.257577 0.508248 0.647437 Th\n0.742423 0.991752 0.647437 Th\n0.757577 0.491752 0.852563 Th\n0.757577 0.991752 0.147437 Th\n0.742423 0.491752 0.352563 Th\n0.257577 0.008248 0.352563 Th\n0.242423 0.508248 0.147437 Th\n0.370437 0.379100 0.393392 Se\n0.129563 0.879100 0.106608 Se\n0.870437 0.620900 0.106608 Se\n0.629563 0.120900 0.393392 Se\n0.629563 0.620900 0.606608 Se\n0.870437 0.120900 0.893392 Se\n0.129563 0.379100 0.893392 Se\n0.370437 0.879100 0.606608 Se\n0.886056 0.864787 0.396691 Se\n0.613944 0.364787 0.103309 Se\n0.386056 0.135213 0.103309 Se\n0.113944 0.635213 0.396691 Se\n0.113944 0.135213 0.603309 Se\n0.386056 0.635213 0.896691 Se\n0.613944 0.864787 0.896691 Se\n0.886056 0.364787 0.603309 Se\n0.000000 0.250000 0.247977 Se\n0.500000 0.750000 0.252023 Se\n0.000000 0.750000 0.752023 Se\n0.500000 0.250000 0.747977 Se\n",
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{
"id": "mp-1182651",
"created_at": "2022-09-04T14:39:27.710738Z",
"structure_string": "Ca8 Mg2 As8 O54\n1.0\n12.469387 0.167157 -1.292647\n-0.499041 13.122726 -2.713718\n0.105857 -0.200150 6.688908\nCa Mg As O\n8 2 8 54\ndirect\n0.359620 0.653418 0.907888 Ca\n0.640380 0.346582 0.092112 Ca\n0.518820 0.618545 0.431482 Ca\n0.481180 0.381455 0.568518 Ca\n0.413751 0.910179 0.264338 Ca\n0.586249 0.089821 0.735662 Ca\n0.282337 0.982459 0.749697 Ca\n0.717663 0.017541 0.250303 Ca\n0.061963 0.855326 0.760422 Mg\n0.938037 0.144674 0.239578 Mg\n0.521523 0.865758 0.796988 As\n0.478477 0.134242 0.203012 As\n0.611946 0.604597 0.940556 As\n0.388054 0.395403 0.059444 As\n0.248920 0.708537 0.427020 As\n0.751080 0.291463 0.572980 As\n0.145154 0.990547 0.230617 As\n0.854846 0.009453 0.769383 As\n0.586412 0.763719 0.653309 O\n0.413588 0.236281 0.346691 O\n0.608885 0.952756 0.953186 O\n0.391115 0.047244 0.046814 O\n0.422855 0.822196 0.920882 O\n0.577145 0.177804 0.079118 O\n0.458144 0.931485 0.626088 O\n0.541856 0.068515 0.373912 O\n0.697479 0.689753 0.870587 O\n0.302521 0.310247 0.129413 O\n0.679798 0.507935 0.021440 O\n0.320202 0.492065 0.978560 O\n0.518745 0.554502 0.734270 O\n0.481255 0.445498 0.265730 O\n0.527469 0.664408 0.122607 O\n0.472531 0.335592 0.877393 O\n0.315140 0.750133 0.246661 O\n0.684860 0.249867 0.753339 O\n0.338238 0.639741 0.547951 O\n0.661762 0.360259 0.452049 O\n0.139107 0.627658 0.295233 O\n0.860893 0.372342 0.704767 O\n0.194434 0.803389 0.604560 O\n0.805566 0.196611 0.395440 O\n0.049364 0.906464 0.287678 O\n0.950636 0.093536 0.712322 O\n0.174819 0.932418 0.983592 O\n0.825181 0.067582 0.016408 O\n0.094069 0.109530 0.242703 O\n0.905931 0.890470 0.757297 O\n0.259712 0.991121 0.392750 O\n0.740288 0.008879 0.607250 O\n0.142158 0.628729 0.832202 O\n0.857842 0.371271 0.167798 O\n0.701400 0.551961 0.371854 O\n0.298600 0.448039 0.628146 O\n0.591701 0.829193 0.269144 O\n0.408299 0.170807 0.730856 O\n0.176189 0.121632 0.673498 O\n0.823811 0.878368 0.326502 O\n0.983300 0.792275 0.968225 O\n0.016700 0.207725 0.031775 O\n0.948038 0.693236 0.516717 O\n0.051962 0.306764 0.483283 O\n0.082080 0.995150 0.662216 O\n0.917920 0.004850 0.337784 O\n0.141351 0.301050 0.569130 O\n0.858649 0.698950 0.430870 O\n0.105409 0.442975 0.154787 O\n0.894591 0.557025 0.845213 O\n0.162436 0.498352 0.293866 O\n0.837564 0.501648 0.706134 O\n0.094196 0.545897 0.762760 O\n0.905804 0.454103 0.237240 O\n",
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{
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"structure_string": "Li8 Cr4 O12\n1.0\n4.939877 0.000000 0.000000\n0.000000 4.999097 0.000000\n0.000000 0.000000 8.374575\nLi Cr O\n8 4 12\ndirect\n0.000000 0.750000 0.072628 Li\n0.500000 0.750000 0.427372 Li\n0.500000 0.750000 0.736776 Li\n0.000000 0.750000 0.763224 Li\n0.500000 0.250000 0.263224 Li\n0.000000 0.250000 0.236776 Li\n0.000000 0.250000 0.927372 Li\n0.500000 0.250000 0.572628 Li\n0.500000 0.750000 0.087123 Cr\n0.000000 0.750000 0.412877 Cr\n0.500000 0.250000 0.912877 Cr\n0.000000 0.250000 0.587123 Cr\n0.750000 0.893267 0.250000 O\n0.781076 0.917033 0.572186 O\n0.718924 0.917033 0.927814 O\n0.218924 0.082967 0.427814 O\n0.281076 0.082967 0.072186 O\n0.250000 0.106733 0.750000 O\n0.750000 0.393267 0.750000 O\n0.718924 0.417033 0.072186 O\n0.781076 0.417033 0.427814 O\n0.281076 0.582967 0.927814 O\n0.218924 0.582967 0.572186 O\n0.250000 0.606733 0.250000 O\n",
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{
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