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{
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{
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{
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{
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{
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"structure_string": "Na2 Zn8 H12 S2 Cl2 O32\n1.0\n8.425544 0.000000 0.000000\n-4.141084 7.407980 0.000000\n-0.119726 -0.303171 12.380951\nNa Zn H S Cl O\n2 8 12 2 2 32\ndirect\n0.670154 0.313326 0.553374 Na\n0.329846 0.686674 0.446626 Na\n0.407990 0.125968 0.011112 Zn\n0.871522 0.285022 0.004107 Zn\n0.716686 0.587109 0.009358 Zn\n0.592010 0.874032 0.988888 Zn\n0.128478 0.714978 0.995893 Zn\n0.283314 0.412891 0.990642 Zn\n0.000423 0.005098 0.152599 Zn\n0.999577 0.994902 0.847401 Zn\n0.633940 0.092935 0.152655 H\n0.914776 0.527552 0.156696 H\n0.471581 0.385144 0.154047 H\n0.366060 0.907065 0.847345 H\n0.085224 0.472448 0.843304 H\n0.528419 0.614856 0.845953 H\n0.236498 0.914362 0.169632 H\n0.088550 0.322843 0.162612 H\n0.677009 0.767390 0.167135 H\n0.763502 0.085638 0.830368 H\n0.911450 0.677157 0.837388 H\n0.322991 0.232610 0.832865 H\n0.670587 0.339164 0.769249 S\n0.329413 0.660836 0.230751 S\n0.020246 0.046080 0.331841 Cl\n0.979754 0.953920 0.668159 Cl\n0.628900 0.102906 0.074679 O\n0.899293 0.522332 0.078458 O\n0.478387 0.375951 0.075886 O\n0.371100 0.897094 0.925321 O\n0.100707 0.477668 0.921542 O\n0.521613 0.624049 0.924114 O\n0.188801 0.940623 0.102788 O\n0.062379 0.249183 0.094912 O\n0.751573 0.813706 0.101814 O\n0.811199 0.059377 0.897212 O\n0.937621 0.750817 0.905088 O\n0.248427 0.186294 0.898186 O\n0.670905 0.335841 0.891570 O\n0.329095 0.664159 0.108430 O\n0.664911 0.171454 0.724278 O\n0.838877 0.498363 0.731152 O\n0.507446 0.347318 0.728945 O\n0.335089 0.828546 0.275722 O\n0.161123 0.501637 0.268848 O\n0.492554 0.652682 0.271055 O\n0.628554 0.194458 0.318431 O\n0.850291 0.609157 0.344140 O\n0.519857 0.250676 0.301973 O\n0.371446 0.805542 0.681569 O\n0.149709 0.390843 0.655860 O\n0.480143 0.749324 0.698027 O\n0.339424 0.138977 0.503110 O\n0.721879 0.023186 0.479728 O\n0.873151 0.609368 0.442842 O\n0.660576 0.861023 0.496890 O\n0.278121 0.976814 0.520272 O\n0.126849 0.390632 0.557158 O\n",
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{
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"structure_string": "Ba1 Zn1 Cr4 O8\n1.0\n2.709682 -4.693307 0.000000\n2.709682 4.693307 0.000000\n0.000000 0.000000 7.348400\nBa Zn Cr O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.741737 Cr\n0.666667 0.333333 0.741737 Cr\n0.333333 0.666667 0.258263 Cr\n0.666667 0.333333 0.258263 Cr\n0.314204 0.314204 0.679109 O\n0.685796 0.000000 0.679109 O\n0.000000 0.685796 0.679109 O\n0.685796 0.685796 0.320891 O\n0.000000 0.314204 0.320891 O\n0.314204 0.000000 0.320891 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"structure_string": "Mg1 Ta2 Te4 Br10 O1\n1.0\n7.914138 -0.455393 -0.137990\n2.190048 9.011091 0.308302\n0.395591 1.641965 9.992876\nMg Ta Te Br O\n1 2 4 10 1\ndirect\n0.489847 0.995816 0.513331 Mg\n0.449203 0.374592 0.384169 Ta\n0.535219 0.617564 0.627732 Ta\n0.941516 0.812157 0.991981 Te\n0.064883 0.197450 0.015153 Te\n0.160275 0.903062 0.153869 Te\n0.846900 0.107301 0.851590 Te\n0.410544 0.153467 0.253208 Br\n0.620349 0.484709 0.199981 Br\n0.169218 0.528761 0.288095 Br\n0.720361 0.175434 0.488233 Br\n0.691926 0.771857 0.431252 Br\n0.276892 0.225278 0.574110 Br\n0.258077 0.815035 0.538676 Br\n0.823942 0.468588 0.711317 Br\n0.381517 0.501543 0.821289 Br\n0.586871 0.835756 0.761457 Br\n0.489130 0.495912 0.507053 O\n",
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"updated_at": "2021-11-28T01:37:22.745000Z",
"spacegroup": 1
},
{
"id": "mp-1040818",
"created_at": "2022-09-04T14:46:07.637618Z",
"structure_string": "La1 Mn1 Cr1 O6\n1.0\n5.372346 0.117258 -0.019672\n0.117783 5.487534 -0.032609\n-2.647123 2.565418 3.763170\nLa Mn Cr O\n1 1 1 6\ndirect\n0.748789 0.283939 0.488943 La\n0.499424 0.040218 0.981882 Mn\n0.992543 0.555678 0.972293 Cr\n0.298536 0.241820 0.497566 O\n0.224314 0.270634 0.966280 O\n0.776490 0.716264 0.059562 O\n0.227012 0.767652 0.967971 O\n0.779078 0.221702 0.054699 O\n0.714051 0.743505 0.511216 O\n",
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"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O",
"density": 5.111148697322554,
"density_atomic": 0.08103900702236887,
"volume": 111.05762929098782,
"volume_molar": 7.431163067358086,
"formula_full": "La1 Mn1 Cr1 O6",
"formula_reduced": "LaMnCrO6",
"formula_anonymous": "ABCD6",
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},
{
"id": "mp-540678",
"created_at": "2022-09-04T14:46:04.574605Z",
"structure_string": "Yb12 S16\n1.0\n4.102963 0.000000 0.000000\n0.000000 11.623386 0.000000\n0.000000 0.000000 14.036973\nYb S\n12 16\ndirect\n0.250000 0.112478 0.093634 Yb\n0.750000 0.887522 0.906366 Yb\n0.250000 0.387522 0.593634 Yb\n0.750000 0.612478 0.406366 Yb\n0.750000 0.453636 0.105344 Yb\n0.250000 0.546364 0.894656 Yb\n0.750000 0.046364 0.605344 Yb\n0.250000 0.953636 0.394656 Yb\n0.250000 0.291612 0.361584 Yb\n0.750000 0.708388 0.638416 Yb\n0.250000 0.208388 0.861584 Yb\n0.750000 0.791612 0.138416 Yb\n0.750000 0.203567 0.226696 S\n0.250000 0.796433 0.773304 S\n0.750000 0.296433 0.726696 S\n0.250000 0.703567 0.273304 S\n0.250000 0.523272 0.246197 S\n0.750000 0.476728 0.753803 S\n0.250000 0.976728 0.746197 S\n0.750000 0.023272 0.253803 S\n0.750000 0.386684 0.457801 S\n0.250000 0.613316 0.542199 S\n0.750000 0.113316 0.957801 S\n0.250000 0.886684 0.042199 S\n0.250000 0.141059 0.509386 S\n0.750000 0.858941 0.490614 S\n0.250000 0.358941 0.009386 S\n0.750000 0.641059 0.990614 S\n",
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"elements": [
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"S"
],
"chemical_system": "S-Yb",
"density": 6.423395179590262,
"density_atomic": 0.041826767832457194,
"volume": 669.4277719989698,
"volume_molar": 14.397815255824938,
"formula_full": "Yb12 S16",
"formula_reduced": "Yb3S4",
"formula_anonymous": "A3B4",
"energy": -140.36912394,
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"updated_at": "2021-11-28T01:37:22.020000Z",
"spacegroup": 62
}
]
}