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{
"id": "mp-780469",
"created_at": "2022-09-04T14:48:01.572541Z",
"structure_string": "Li8 Cr4 Ni10 O24\n1.0\n8.874916 0.000000 0.000000\n0.000000 4.985998 0.000000\n0.000000 1.827066 9.576782\nLi Cr Ni O\n8 4 10 24\ndirect\n0.919623 0.002665 0.743182 Li\n0.926274 0.495412 0.253614 Li\n0.580625 0.759771 0.501772 Li\n0.577587 0.495390 0.253806 Li\n0.419623 0.997335 0.256818 Li\n0.426274 0.504588 0.746386 Li\n0.080625 0.240229 0.498228 Li\n0.077587 0.504610 0.746194 Li\n0.742417 0.256579 0.500538 Cr\n0.750819 0.750997 0.996403 Cr\n0.250819 0.249003 0.003597 Cr\n0.242417 0.743421 0.499462 Cr\n0.918456 0.248945 0.003097 Ni\n0.918276 0.753105 0.498714 Ni\n0.750450 0.992051 0.253859 Ni\n0.745003 0.507100 0.746091 Ni\n0.582900 0.245018 0.999494 Ni\n0.418276 0.246895 0.501286 Ni\n0.418456 0.751055 0.996903 Ni\n0.250450 0.007949 0.746141 Ni\n0.245003 0.492900 0.253909 Ni\n0.082900 0.754982 0.000506 Ni\n0.897675 0.110784 0.388385 O\n0.903485 0.863648 0.115487 O\n0.766507 0.882531 0.609527 O\n0.754794 0.131262 0.886192 O\n0.910063 0.631873 0.880814 O\n0.902391 0.395622 0.616754 O\n0.591856 0.128388 0.380667 O\n0.759766 0.601027 0.378882 O\n0.750807 0.372277 0.117040 O\n0.589779 0.880287 0.115867 O\n0.589819 0.605974 0.886584 O\n0.590760 0.366169 0.609292 O\n0.403485 0.136352 0.884513 O\n0.397675 0.889216 0.611615 O\n0.266507 0.117469 0.390473 O\n0.402391 0.604378 0.383246 O\n0.254794 0.868738 0.113808 O\n0.410063 0.368127 0.119186 O\n0.259766 0.398973 0.621118 O\n0.089779 0.119713 0.884133 O\n0.091856 0.871612 0.619333 O\n0.250807 0.627723 0.882960 O\n0.090760 0.633831 0.390708 O\n0.089819 0.394026 0.113416 O\n",
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"formula_full": "Li8 Cr4 Ni10 O24",
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{
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"created_at": "2022-09-04T14:48:01.242138Z",
"structure_string": "Li1 Mg30 Bi1 O32\n1.0\n8.593005 0.000000 0.000000\n0.000000 8.593005 0.000000\n0.000000 0.000000 8.589694\nLi Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.239233 0.239233 0.000000 Mg\n0.760767 0.239233 0.000000 Mg\n0.239233 0.760767 0.000000 Mg\n0.760767 0.760767 0.000000 Mg\n0.248461 0.248461 0.500000 Mg\n0.751539 0.248461 0.500000 Mg\n0.248461 0.751539 0.500000 Mg\n0.751539 0.751539 0.500000 Mg\n0.245923 0.000000 0.247605 Mg\n0.754077 0.000000 0.247605 Mg\n0.241904 0.500000 0.256556 Mg\n0.758096 0.500000 0.256556 Mg\n0.245923 0.000000 0.752395 Mg\n0.754077 0.000000 0.752395 Mg\n0.241904 0.500000 0.743444 Mg\n0.758096 0.500000 0.743444 Mg\n0.000000 0.245923 0.247605 Mg\n0.500000 0.241904 0.256556 Mg\n0.000000 0.754077 0.247605 Mg\n0.500000 0.758096 0.256556 Mg\n0.000000 0.245923 0.752395 Mg\n0.500000 0.241904 0.743444 Mg\n0.000000 0.754077 0.752395 Mg\n0.500000 0.758096 0.743444 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.257253 O\n0.500000 0.000000 0.253480 O\n0.000000 0.500000 0.253480 O\n0.500000 0.500000 0.266727 O\n0.000000 0.000000 0.742747 O\n0.500000 0.000000 0.746520 O\n0.000000 0.500000 0.746520 O\n0.500000 0.500000 0.733273 O\n0.251529 0.251529 0.249193 O\n0.748471 0.251529 0.249193 O\n0.251529 0.748471 0.249193 O\n0.748471 0.748471 0.249193 O\n0.251529 0.251529 0.750807 O\n0.748471 0.251529 0.750807 O\n0.251529 0.748471 0.750807 O\n0.748471 0.748471 0.750807 O\n0.254927 0.000000 0.000000 O\n0.745073 0.000000 0.000000 O\n0.234270 0.500000 0.000000 O\n0.765730 0.500000 0.000000 O\n0.251337 0.000000 0.500000 O\n0.748663 0.000000 0.500000 O\n0.248538 0.500000 0.500000 O\n0.751462 0.500000 0.500000 O\n0.000000 0.254927 0.000000 O\n0.500000 0.234270 0.000000 O\n0.000000 0.745073 0.000000 O\n0.500000 0.765730 0.000000 O\n0.000000 0.251337 0.500000 O\n0.500000 0.248538 0.500000 O\n0.000000 0.748663 0.500000 O\n0.500000 0.751462 0.500000 O\n",
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"elements": [
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],
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"formula_full": "Li1 Mg30 Bi1 O32",
"formula_reduced": "LiMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.39161018,
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"spacegroup": 123
},
{
"id": "mp-1023239",
"created_at": "2022-09-04T14:48:01.249174Z",
"structure_string": "Sr2 Ca2 Mg12\n1.0\n5.351041 0.000000 0.000000\n0.000000 7.336149 0.000000\n0.000000 0.000000 11.670907\nSr Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.106113 Sr\n0.500000 0.000000 0.606113 Sr\n0.000000 0.500000 0.396202 Ca\n0.000000 0.000000 0.896202 Ca\n0.000000 0.214858 0.162195 Mg\n0.000000 0.785142 0.162195 Mg\n0.000000 0.500000 0.909311 Mg\n0.500000 0.285139 0.839550 Mg\n0.500000 0.714861 0.839550 Mg\n0.500000 0.500000 0.584883 Mg\n0.000000 0.714858 0.662195 Mg\n0.000000 0.285142 0.662195 Mg\n0.000000 0.000000 0.409311 Mg\n0.500000 0.785139 0.339550 Mg\n0.500000 0.214861 0.339550 Mg\n0.500000 0.000000 0.084883 Mg\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.982758647734224,
"density_atomic": 0.0349227915939549,
"volume": 458.1535229494536,
"volume_molar": 17.244156280571875,
"formula_full": "Sr2 Ca2 Mg12",
"formula_reduced": "SrCaMg6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:38:29.007000Z",
"spacegroup": 38
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{
"id": "mp-1387889",
"created_at": "2022-09-04T14:48:01.296903Z",
"structure_string": "La11 Ni4 Ge6\n1.0\n2.208374 9.321547 0.000000\n-2.208374 9.321547 0.000000\n0.000000 4.051073 13.696885\nLa Ni Ge\n11 4 6\ndirect\n0.097113 0.097113 0.215253 La\n0.146195 0.146195 0.648494 La\n0.786517 0.786517 0.099448 La\n0.453792 0.453792 0.125125 La\n0.663414 0.663414 0.406857 La\n0.546208 0.546208 0.874875 La\n0.000000 0.000000 0.500000 La\n0.853805 0.853805 0.351506 La\n0.213483 0.213483 0.900552 La\n0.336586 0.336586 0.593143 La\n0.908267 0.908267 0.784838 La\n0.248834 0.248834 0.449978 Ni\n0.063150 0.063150 0.023872 Ni\n0.942646 0.942646 0.975841 Ni\n0.751166 0.751166 0.550022 Ni\n0.374324 0.374324 0.951729 Ge\n0.741242 0.741242 0.733492 Ge\n0.258758 0.258758 0.266508 Ge\n0.625676 0.625676 0.048271 Ge\n0.488246 0.488246 0.349809 Ge\n0.511754 0.511754 0.650191 Ge\n",
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"volume": 563.9134123189618,
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"formula_full": "La11 Ni4 Ge6",
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"updated_at": "2021-11-28T01:38:19.873000Z",
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},
{
"id": "mp-756555",
"created_at": "2022-09-04T14:48:01.304964Z",
"structure_string": "Cr3 Co5 O16\n1.0\n2.880431 4.954675 0.000000\n-2.880431 4.954675 0.000000\n0.000000 0.000166 8.610896\nCr Co O\n3 5 16\ndirect\n0.672280 0.168452 0.797670 Cr\n0.168452 0.672280 0.797670 Cr\n0.838498 0.838498 0.299229 Cr\n0.329265 0.329265 0.512925 Co\n0.173067 0.173067 0.786666 Co\n0.664769 0.664769 0.018365 Co\n0.831433 0.339846 0.291958 Co\n0.339846 0.831433 0.291958 Co\n0.662248 0.167353 0.394713 O\n0.471468 0.471468 0.656289 O\n0.327659 0.327659 0.905484 O\n0.008799 0.008799 0.682609 O\n0.008652 0.008652 0.183774 O\n0.167353 0.662248 0.394713 O\n0.473380 0.044365 0.655360 O\n0.044365 0.473380 0.655360 O\n0.824891 0.824891 0.891253 O\n0.168290 0.168290 0.396755 O\n0.951960 0.521729 0.158538 O\n0.521729 0.951960 0.158538 O\n0.660457 0.660457 0.402030 O\n0.827937 0.340258 0.897713 O\n0.521117 0.521117 0.161233 O\n0.340258 0.827937 0.897713 O\n",
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"elements": [
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"density": 4.774184514890739,
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"formula_full": "Cr3 Co5 O16",
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"energy": -176.21118087,
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{
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"created_at": "2022-09-04T14:48:01.807555Z",
"structure_string": "Na12 Co4 As4 C4 O28\n1.0\n0.047214 6.870570 5.281831\n0.037854 -6.868501 5.280627\n9.131234 0.006086 0.096379\nNa Co As C O\n12 4 4 4 28\ndirect\n0.508323 0.259182 0.079442 Na\n0.009834 0.758826 0.078742 Na\n0.492008 0.743098 0.919440 Na\n0.992308 0.241572 0.918702 Na\n0.128485 0.124226 0.258702 Na\n0.626045 0.622863 0.258186 Na\n0.373548 0.876253 0.257762 Na\n0.873060 0.376670 0.258010 Na\n0.627944 0.123781 0.741529 Na\n0.126337 0.621845 0.741608 Na\n0.873707 0.877648 0.741622 Na\n0.372127 0.376032 0.741655 Na\n0.264758 0.518829 0.346241 Co\n0.730495 0.483928 0.653408 Co\n0.766838 0.016885 0.341346 Co\n0.233598 0.980478 0.652626 Co\n0.477831 0.226969 0.417160 As\n0.976311 0.727314 0.416664 As\n0.523213 0.772817 0.583590 As\n0.021592 0.271649 0.583536 As\n0.736475 0.986512 0.059043 C\n0.235735 0.485949 0.059792 C\n0.265716 0.015444 0.940818 C\n0.765162 0.515473 0.941088 C\n0.273827 0.023197 0.082411 O\n0.774257 0.524215 0.082549 O\n0.723469 0.973448 0.918455 O\n0.222756 0.472795 0.919008 O\n0.848391 0.098859 0.116637 O\n0.346005 0.600018 0.117203 O\n0.155397 0.904685 0.879029 O\n0.653060 0.405999 0.880155 O\n0.638137 0.887719 0.147296 O\n0.138765 0.385126 0.147559 O\n0.366894 0.117543 0.857981 O\n0.867609 0.615372 0.857272 O\n0.314456 0.064416 0.445814 O\n0.814595 0.563583 0.445567 O\n0.685288 0.935364 0.554434 O\n0.184893 0.433994 0.554296 O\n0.451580 0.701460 0.416581 O\n0.950934 0.200821 0.416185 O\n0.547291 0.296627 0.585057 O\n0.046769 0.796291 0.584383 O\n0.420543 0.366368 0.308740 O\n0.917288 0.865271 0.307368 O\n0.615533 0.167279 0.307403 O\n0.114958 0.669733 0.306474 O\n0.383338 0.829399 0.693102 O\n0.882414 0.329457 0.692439 O\n0.580354 0.634130 0.693799 O\n0.079750 0.132590 0.692087 O\n",
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"volume": 662.4982205319359,
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{
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"structure_string": "Y2 Ir1 Au1\n1.0\n-5.317919 6.043766 8.520943\n5.317919 -6.043766 8.520943\n5.317919 6.043766 -8.520943\nY Ir Au\n2 1 1\ndirect\n0.000000 0.230676 0.230676 Y\n0.000000 0.769324 0.769324 Y\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Au\n",
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{
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"created_at": "2022-09-04T14:47:34.674634Z",
"structure_string": "Cd2 Hg4 Se2 O12\n1.0\n7.022885 0.000000 0.000000\n3.190188 6.626938 0.000000\n2.813918 0.937690 7.100157\nCd Hg Se O\n2 4 2 12\ndirect\n0.333939 0.136700 0.212247 Cd\n0.666061 0.863300 0.787753 Cd\n0.844460 0.643503 0.209411 Hg\n0.155540 0.356497 0.790589 Hg\n0.657536 0.358530 0.791969 Hg\n0.342464 0.641470 0.208031 Hg\n0.797490 0.133978 0.313052 Se\n0.202510 0.866022 0.686948 Se\n0.636362 0.206108 0.170175 O\n0.449706 0.196883 0.861854 O\n0.941899 0.920564 0.830516 O\n0.778607 0.920703 0.455250 O\n0.278053 0.674262 0.570057 O\n0.152875 0.477055 0.243485 O\n0.221393 0.079297 0.544750 O\n0.550294 0.803117 0.138146 O\n0.363638 0.793892 0.829825 O\n0.847125 0.522945 0.756515 O\n0.721947 0.325738 0.429943 O\n0.058101 0.079436 0.169484 O\n",
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{
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