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{
"id": "mp-1205750",
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{
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"structure_string": "Li2 Mg1 Co13 O28\n1.0\n7.544693 0.000000 0.000000\n-2.204945 7.872414 0.000000\n-2.191010 -2.314208 8.045833\nLi Mg Co O\n2 1 13 28\ndirect\n0.579279 0.215788 0.291930 Li\n0.420721 0.784212 0.708070 Li\n0.500000 0.500000 0.500000 Mg\n0.928219 0.787851 0.215570 Co\n0.642853 0.928826 0.071080 Co\n0.862358 0.578209 0.434488 Co\n0.788400 0.361611 0.647370 Co\n0.572278 0.716443 0.287009 Co\n0.280841 0.848526 0.135870 Co\n0.719159 0.151474 0.864130 Co\n0.211600 0.638389 0.352630 Co\n0.427722 0.283557 0.712991 Co\n0.000000 0.000000 0.000000 Co\n0.137642 0.421791 0.565512 Co\n0.357147 0.071174 0.928920 Co\n0.071781 0.212149 0.784430 Co\n0.912343 0.008653 0.186108 O\n0.942392 0.569968 0.242350 O\n0.864209 0.349106 0.452363 O\n0.658251 0.710979 0.099811 O\n0.844683 0.799222 0.403426 O\n0.626541 0.152483 0.052827 O\n0.795141 0.582520 0.625502 O\n0.987989 0.221320 0.975313 O\n0.800714 0.137993 0.676366 O\n0.552464 0.938238 0.256169 O\n0.602462 0.499792 0.305435 O\n0.273595 0.077087 0.117611 O\n0.523606 0.266788 0.531322 O\n0.699858 0.366049 0.835532 O\n0.476394 0.733212 0.468678 O\n0.726405 0.922913 0.882389 O\n0.300142 0.633951 0.164468 O\n0.397538 0.500208 0.694565 O\n0.012011 0.778680 0.024687 O\n0.447536 0.061762 0.743831 O\n0.199286 0.862007 0.323634 O\n0.204859 0.417480 0.374498 O\n0.341749 0.289021 0.900189 O\n0.373459 0.847517 0.947172 O\n0.135791 0.650894 0.547637 O\n0.155317 0.200778 0.596574 O\n0.057608 0.430032 0.757650 O\n0.087657 0.991347 0.813892 O\n",
"nsites": 44,
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"formula_full": "Li2 Mg1 Co13 O28",
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"updated_at": "2021-11-28T01:38:07.449000Z",
"spacegroup": 2
},
{
"id": "mp-24041",
"created_at": "2022-09-04T14:47:20.984296Z",
"structure_string": "Mg2 H4 S2 O10\n1.0\n3.923311 3.419399 0.000000\n-3.923311 3.419399 0.000000\n0.000000 3.309101 6.905136\nMg H S O\n2 4 2 10\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.952611 0.866533 0.207925 H\n0.133467 0.047389 0.292075 H\n0.047389 0.133467 0.792075 H\n0.866533 0.952611 0.707925 H\n0.410427 0.589573 0.750000 S\n0.589573 0.410427 0.250000 S\n0.273298 0.667824 0.605271 O\n0.332176 0.726702 0.894729 O\n0.726702 0.332176 0.394729 O\n0.667824 0.273298 0.105271 O\n0.325621 0.282085 0.846400 O\n0.717915 0.674379 0.653600 O\n0.674379 0.717915 0.153600 O\n0.282085 0.325621 0.346400 O\n0.882258 0.117742 0.750000 O\n0.117742 0.882258 0.250000 O\n",
"nsites": 18,
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"formula_full": "Mg2 H4 S2 O10",
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"energy": -111.57355865,
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"spacegroup": 15
},
{
"id": "mp-4405",
"created_at": "2022-09-04T14:47:20.989499Z",
"structure_string": "Rb3 Au1 O1\n1.0\n5.617516 0.000000 0.000000\n0.000000 5.617516 0.000000\n0.000000 0.000000 5.617516\nRb Au O\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.028205710895623237,
"volume": 177.26906506638926,
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"formula_full": "Rb3 Au1 O1",
"formula_reduced": "Rb3AuO",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:38:04.829000Z",
"spacegroup": 221
},
{
"id": "mp-759859",
"created_at": "2022-09-04T14:47:20.992241Z",
"structure_string": "Mn1 Ni3 O4\n1.0\n3.025033 -4.286788 0.000000\n3.025033 4.286788 0.000000\n0.000000 0.000000 3.049062\nMn Ni O\n1 3 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.244426 0.755574 0.000000 O\n0.759908 0.759908 0.500000 O\n0.240092 0.240092 0.500000 O\n0.755574 0.244426 0.000000 O\n",
"nsites": 8,
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"volume": 79.07849114181673,
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"formula_full": "Mn1 Ni3 O4",
"formula_reduced": "MnNi3O4",
"formula_anonymous": "AB3C4",
"energy": -57.18684565,
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"updated_at": "2021-11-28T01:38:02.836000Z",
"spacegroup": 65
},
{
"id": "mp-1110629",
"created_at": "2022-09-04T14:47:24.234662Z",
"structure_string": "Na2 Li1 Tl1 F6\n1.0\n0.000000 4.175733 4.175733\n4.175733 0.000000 4.175733\n4.175733 4.175733 0.000000\nNa Li Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.259770 0.259770 0.740230 F\n0.259770 0.740230 0.740230 F\n0.740230 0.740230 0.259770 F\n0.259770 0.740230 0.259770 F\n0.740230 0.259770 0.740230 F\n0.740230 0.259770 0.259770 F\n",
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"elements": [
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"Tl",
"F"
],
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"volume": 145.62239209862713,
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"formula_full": "Na2 Li1 Tl1 F6",
"formula_reduced": "Na2LiTlF6",
"formula_anonymous": "ABC2D6",
"energy": -44.296244,
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{
"id": "mp-1194744",
"created_at": "2022-09-04T14:47:20.967368Z",
"structure_string": "Cs3 Cu20 Te13\n1.0\n0.000000 7.457801 7.457801\n7.457801 0.000000 7.457801\n7.457801 7.457801 0.000000\nCs Cu Te\n3 20 13\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Cs\n0.896338 0.896338 0.310987 Cu\n0.103662 0.103662 0.689013 Cu\n0.896338 0.310987 0.896338 Cu\n0.103662 0.689013 0.103662 Cu\n0.310987 0.896338 0.896338 Cu\n0.689013 0.103662 0.103662 Cu\n0.896338 0.896338 0.896338 Cu\n0.103662 0.103662 0.103662 Cu\n0.630240 0.882086 0.369760 Cu\n0.882086 0.117914 0.369760 Cu\n0.117914 0.630240 0.369760 Cu\n0.369760 0.117914 0.630240 Cu\n0.117914 0.882086 0.630240 Cu\n0.882086 0.369760 0.630240 Cu\n0.117914 0.369760 0.882086 Cu\n0.630240 0.369760 0.117914 Cu\n0.882086 0.630240 0.117914 Cu\n0.369760 0.630240 0.882086 Cu\n0.369760 0.882086 0.117914 Cu\n0.630240 0.117914 0.882086 Cu\n0.868371 0.620263 0.379737 Te\n0.620263 0.131629 0.379737 Te\n0.131629 0.868371 0.379737 Te\n0.131629 0.379737 0.620263 Te\n0.379737 0.868371 0.620263 Te\n0.868371 0.131629 0.620263 Te\n0.868371 0.379737 0.131629 Te\n0.620263 0.379737 0.868371 Te\n0.131629 0.620263 0.868371 Te\n0.379737 0.620263 0.131629 Te\n0.379737 0.131629 0.868371 Te\n0.620263 0.868371 0.131629 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 36,
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],
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"density_atomic": 0.04339504399606447,
"volume": 829.5878212098338,
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"formula_full": "Cs3 Cu20 Te13",
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"energy": -138.37968106,
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{
"id": "mp-684265",
"created_at": "2022-09-04T14:47:20.976387Z",
"structure_string": "Mg4 Al8 Si10 O36\n1.0\n-9.449961 0.000000 0.000000\n0.010035 9.835780 0.000000\n-0.004159 -4.876196 -8.619453\nMg Al Si O\n4 8 10 36\ndirect\n0.752490 0.330557 0.662519 Mg\n0.247580 0.332018 0.665651 Mg\n0.751664 0.667284 0.329004 Mg\n0.247516 0.665869 0.324497 Mg\n0.249386 0.502962 0.002567 Al\n0.248653 0.498851 0.497490 Al\n0.751696 0.498309 0.497022 Al\n0.749077 0.998373 0.495969 Al\n0.250804 0.998618 0.496969 Al\n0.001251 0.363668 0.103148 Al\n0.999944 0.887671 0.263248 Al\n0.499273 0.741757 0.104492 Al\n0.500078 0.268337 0.899046 Si\n0.999748 0.102951 0.729348 Si\n0.999836 0.624939 0.890657 Si\n0.500241 0.626638 0.730425 Si\n0.500671 0.113598 0.378330 Si\n0.999147 0.732254 0.624496 Si\n0.999245 0.266128 0.378777 Si\n0.501014 0.897981 0.632756 Si\n0.500274 0.375083 0.266696 Si\n0.750477 0.501638 0.001812 Si\n0.999186 0.217559 0.911201 O\n0.507019 0.081462 0.776435 O\n0.648186 0.351893 0.875769 O\n0.362093 0.347577 0.863979 O\n0.850509 0.515245 0.867897 O\n0.138039 0.508761 0.856190 O\n0.857334 0.134832 0.650547 O\n0.142113 0.134332 0.650663 O\n0.500659 0.693261 0.911758 O\n0.993109 0.684644 0.762524 O\n0.640002 0.145730 0.492166 O\n0.359513 0.144013 0.488907 O\n0.359446 0.515527 0.648778 O\n0.641060 0.514929 0.648825 O\n0.860078 0.351240 0.494488 O\n0.140557 0.349601 0.490659 O\n0.501004 0.771642 0.693041 O\n0.998748 0.083504 0.316832 O\n0.999004 0.919277 0.690581 O\n0.501417 0.234978 0.309573 O\n0.857558 0.654755 0.515385 O\n0.142710 0.656144 0.519764 O\n0.642898 0.483601 0.343136 O\n0.358755 0.483001 0.344919 O\n0.640152 0.866562 0.523064 O\n0.359697 0.869998 0.527603 O\n0.993074 0.313113 0.245827 O\n0.500680 0.303065 0.078324 O\n0.849413 0.855691 0.348286 O\n0.148814 0.857528 0.350662 O\n0.846111 0.477632 0.124128 O\n0.144298 0.487824 0.138328 O\n0.652767 0.645397 0.123280 O\n0.359056 0.648256 0.138190 O\n0.505825 0.938014 0.239989 O\n0.999051 0.763926 0.063380 O\n",
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"formula_full": "Mg4 Al8 Si10 O36",
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{
"id": "mp-1200490",
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