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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.011908 -0.257404 0.000000\n-1.108336 9.706535 0.000000\n0.000000 0.000000 5.854351\nLi Mn Co O\n9 2 5 16\ndirect\n0.249345 0.250054 0.249904 Li\n0.750655 0.749946 0.249904 Li\n0.748997 0.253388 0.504404 Li\n0.251003 0.746612 0.504404 Li\n0.247388 0.252105 0.749313 Li\n0.752612 0.747895 0.749313 Li\n0.761641 0.258167 0.996185 Li\n0.238359 0.741833 0.996185 Li\n0.000000 0.500000 0.750335 Li\n0.000000 0.000000 0.001679 Mn\n0.500000 0.500000 0.500586 Mn\n0.500000 0.500000 0.989834 Co\n0.500000 0.000000 0.252141 Co\n0.000000 0.500000 0.254903 Co\n0.000000 0.000000 0.506508 Co\n0.500000 0.000000 0.746289 Co\n0.876284 0.114618 0.237998 O\n0.356391 0.610962 0.260449 O\n0.365020 0.115715 0.490129 O\n0.860504 0.608342 0.482271 O\n0.890900 0.119285 0.762298 O\n0.396037 0.617206 0.735826 O\n0.356319 0.113247 0.005285 O\n0.863386 0.606152 0.024801 O\n0.643609 0.389038 0.260449 O\n0.123716 0.885382 0.237998 O\n0.139496 0.391658 0.482271 O\n0.634980 0.884285 0.490129 O\n0.603963 0.382794 0.735826 O\n0.109100 0.880715 0.762298 O\n0.136614 0.393848 0.024801 O\n0.643681 0.886753 0.005285 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-777345",
"created_at": "2022-09-04T14:39:10.824317Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n5.059064 0.000000 0.000000\n-0.013994 8.720757 0.000000\n-1.705162 -2.874151 19.253027\nLi Ti Cr O\n32 3 13 48\ndirect\n0.990935 0.169316 0.249145 Li\n0.872843 0.374997 0.375617 Li\n0.747171 0.250658 0.999813 Li\n0.742736 0.919097 0.999755 Li\n0.994614 0.170929 0.750244 Li\n0.751790 0.578916 0.500284 Li\n0.875917 0.376043 0.875308 Li\n0.743033 0.252979 0.500250 Li\n0.746395 0.921680 0.500417 Li\n0.626842 0.126072 0.125148 Li\n0.760714 0.581831 0.000100 Li\n0.510391 0.333397 0.250134 Li\n0.625845 0.126110 0.625162 Li\n0.502151 0.999193 0.250383 Li\n0.485306 0.666760 0.249672 Li\n0.512910 0.331945 0.749702 Li\n0.374659 0.873735 0.374762 Li\n0.499360 0.999495 0.749595 Li\n0.250016 0.748162 0.000670 Li\n0.492414 0.668034 0.749543 Li\n0.243269 0.420981 0.000906 Li\n0.377603 0.874524 0.874260 Li\n0.253288 0.078397 0.499337 Li\n0.258062 0.746636 0.499818 Li\n0.127826 0.624360 0.124900 Li\n0.248098 0.422020 0.499893 Li\n0.008592 0.830775 0.250191 Li\n0.255431 0.080093 0.000616 Li\n0.127659 0.624710 0.624159 Li\n0.002622 0.499833 0.249250 Li\n0.005065 0.830211 0.751189 Li\n0.994237 0.500852 0.750722 Li\n0.873098 0.710833 0.373910 Ti\n0.378350 0.539040 0.876775 Ti\n0.128368 0.289271 0.626549 Ti\n0.876294 0.047175 0.374957 Cr\n0.878720 0.711800 0.875157 Cr\n0.870976 0.046846 0.874148 Cr\n0.622334 0.797358 0.124446 Cr\n0.629756 0.462014 0.125639 Cr\n0.622122 0.796925 0.624075 Cr\n0.628729 0.461580 0.624976 Cr\n0.372428 0.538155 0.374549 Cr\n0.376620 0.202874 0.375531 Cr\n0.371443 0.202630 0.874707 Cr\n0.121426 0.953037 0.124366 Cr\n0.130749 0.288485 0.125763 Cr\n0.122461 0.952444 0.624654 Cr\n0.964456 0.101907 0.068900 O\n0.934613 0.787450 0.068691 O\n0.921071 0.424776 0.068715 O\n0.964644 0.103326 0.568806 O\n0.815637 0.961326 0.181426 O\n0.829076 0.321338 0.182548 O\n0.934736 0.787495 0.568533 O\n0.919581 0.428593 0.567634 O\n0.781218 0.643734 0.180279 O\n0.713052 0.859845 0.318304 O\n0.816493 0.959706 0.681409 O\n0.825633 0.321576 0.683760 O\n0.674218 0.533399 0.318659 O\n0.684149 0.174922 0.317641 O\n0.782646 0.642030 0.679599 O\n0.711971 0.860537 0.818658 O\n0.465318 0.610294 0.068939 O\n0.570173 0.713416 0.431216 O\n0.566255 0.075501 0.432321 O\n0.681004 0.537155 0.818892 O\n0.682644 0.174810 0.817677 O\n0.433231 0.925153 0.067460 O\n0.421027 0.286991 0.069560 O\n0.537105 0.389067 0.430809 O\n0.462138 0.610731 0.568761 O\n0.575763 0.717279 0.931321 O\n0.564285 0.075192 0.932167 O\n0.315918 0.826776 0.182231 O\n0.328895 0.465425 0.181113 O\n0.433449 0.924856 0.567446 O\n0.430437 0.287041 0.568776 O\n0.536847 0.390317 0.931907 O\n0.283046 0.143495 0.180693 O\n0.217217 0.357623 0.320120 O\n0.315211 0.825127 0.681978 O\n0.325590 0.467253 0.681348 O\n0.174638 0.678265 0.316066 O\n0.182936 0.039531 0.318173 O\n0.287718 0.140227 0.681605 O\n0.215935 0.353343 0.818821 O\n0.080819 0.571658 0.432171 O\n0.064653 0.212163 0.431082 O\n0.169598 0.678592 0.817623 O\n0.183647 0.037323 0.818733 O\n0.035933 0.896950 0.431142 O\n0.075650 0.571451 0.933842 O\n0.065319 0.209743 0.931447 O\n0.032738 0.892074 0.929845 O\n",
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{
"id": "mp-559571",
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"structure_string": "Zr4 B8 O20\n1.0\n7.010216 0.000000 0.000000\n0.000000 4.452880 0.000000\n0.000000 0.150331 9.070482\nZr B O\n4 8 20\ndirect\n0.112819 0.001330 0.328954 Zr\n0.612819 0.998670 0.171046 Zr\n0.887181 0.998670 0.671046 Zr\n0.387181 0.001330 0.828954 Zr\n0.412996 0.465299 0.334088 B\n0.730314 0.472684 0.922985 B\n0.587004 0.534701 0.665912 B\n0.269686 0.527316 0.077015 B\n0.087004 0.465299 0.834088 B\n0.230314 0.527316 0.577015 B\n0.912996 0.534701 0.165912 B\n0.769686 0.472684 0.422985 B\n0.590166 0.214555 0.679055 O\n0.344849 0.308273 0.192802 O\n0.896115 0.331908 0.850111 O\n0.279451 0.349712 0.446426 O\n0.720549 0.650288 0.553574 O\n0.598190 0.233015 0.967299 O\n0.220549 0.349712 0.946426 O\n0.090166 0.785445 0.820945 O\n0.901810 0.233015 0.467299 O\n0.155151 0.308273 0.692802 O\n0.909834 0.214555 0.179055 O\n0.844849 0.691727 0.307198 O\n0.779451 0.650288 0.053574 O\n0.409834 0.785445 0.320945 O\n0.603885 0.331908 0.350111 O\n0.103885 0.668092 0.149889 O\n0.098190 0.766985 0.532701 O\n0.655151 0.691727 0.807198 O\n0.396115 0.668092 0.649889 O\n0.401810 0.766985 0.032701 O\n",
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{
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"structure_string": "Li7 Ni8 O16\n1.0\n6.451161 0.000000 0.000000\n2.003348 6.240566 0.000000\n1.853579 2.760165 6.813292\nLi Ni O\n7 8 16\ndirect\n0.500000 0.500000 0.500000 Li\n0.756858 0.246474 0.247265 Li\n0.365813 0.633773 0.122354 Li\n0.243142 0.753526 0.752735 Li\n0.877375 0.123319 0.629444 Li\n0.122625 0.876681 0.370556 Li\n0.634187 0.366227 0.877646 Li\n0.681927 0.811201 0.565821 Ni\n0.188038 0.307646 0.064533 Ni\n0.435182 0.061016 0.808270 Ni\n0.059662 0.436151 0.688714 Ni\n0.940338 0.563849 0.311286 Ni\n0.564818 0.938984 0.191730 Ni\n0.811962 0.692354 0.935467 Ni\n0.318073 0.188799 0.434179 Ni\n0.321476 0.390034 0.789428 O\n0.817836 0.889455 0.302976 O\n0.053276 0.225244 0.335926 O\n0.097959 0.617995 0.042051 O\n0.534000 0.738600 0.826837 O\n0.696838 0.011441 0.906239 O\n0.577033 0.159523 0.529412 O\n0.804966 0.466465 0.593697 O\n0.195034 0.533535 0.406303 O\n0.422967 0.840477 0.470588 O\n0.303162 0.988559 0.093761 O\n0.466000 0.261400 0.173163 O\n0.902041 0.382005 0.957949 O\n0.946724 0.774756 0.664074 O\n0.182164 0.110545 0.697024 O\n0.678524 0.609966 0.210572 O\n",
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{
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"structure_string": "Li8 Co6 O14\n1.0\n2.980491 0.000000 0.000000\n0.116035 5.030061 0.000000\n0.769468 0.047152 16.525498\nLi Co O\n8 6 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.933428 0.646064 0.143070 Li\n0.355369 0.786385 0.285821 Li\n0.785229 0.928866 0.428449 Li\n0.214771 0.071134 0.571551 Li\n0.644631 0.213615 0.714179 Li\n0.066572 0.353936 0.856930 Li\n0.000000 0.000000 0.000000 Li\n0.563544 0.861062 0.862933 Co\n0.436456 0.138938 0.137067 Co\n0.847614 0.281401 0.285087 Co\n0.281952 0.429427 0.427937 Co\n0.718048 0.570573 0.572063 Co\n0.152386 0.718599 0.714913 Co\n0.004690 0.688396 0.922614 O\n0.460957 0.850398 0.080474 O\n0.859533 0.988199 0.213798 O\n0.283645 0.126073 0.356711 O\n0.753306 0.268940 0.500955 O\n0.190890 0.415099 0.644763 O\n0.587600 0.571213 0.785628 O\n0.995310 0.311604 0.077386 O\n0.412400 0.428787 0.214372 O\n0.809110 0.584901 0.355237 O\n0.246694 0.731060 0.499045 O\n0.716355 0.873927 0.643289 O\n0.140467 0.011801 0.786202 O\n0.539043 0.149602 0.919526 O\n",
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{
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{
"id": "mp-1237093",
"created_at": "2022-09-04T14:48:01.684810Z",
"structure_string": "K4 B24 H24 O24\n1.0\n10.257808 0.000000 0.000000\n0.000000 7.206409 0.000000\n0.000000 6.549655 9.098590\nK B H O\n4 24 24 24\ndirect\n0.050999 0.746668 0.987605 K\n0.449001 0.746668 0.487605 K\n0.949001 0.253332 0.012395 K\n0.550999 0.253332 0.512395 K\n0.028484 0.420229 0.385258 B\n0.471516 0.420229 0.885258 B\n0.971516 0.579771 0.614742 B\n0.528484 0.579771 0.114742 B\n0.058800 0.707397 0.328036 B\n0.441200 0.707397 0.828036 B\n0.941200 0.292603 0.671964 B\n0.558800 0.292603 0.171964 B\n0.159901 0.475468 0.467487 B\n0.340099 0.475468 0.967487 B\n0.840099 0.524532 0.532513 B\n0.659901 0.524532 0.032513 B\n0.058560 0.228568 0.580436 B\n0.441440 0.228568 0.080436 B\n0.941440 0.771432 0.419564 B\n0.558560 0.771432 0.919564 B\n0.895198 0.304769 0.513910 B\n0.604802 0.304769 0.013910 B\n0.104802 0.695231 0.486090 B\n0.395198 0.695231 0.986090 B\n0.895798 0.604291 0.356675 B\n0.604202 0.604291 0.856675 B\n0.104202 0.395709 0.643325 B\n0.395798 0.395709 0.143325 B\n0.139539 0.345096 0.268962 H\n0.360461 0.345096 0.768962 H\n0.860461 0.654904 0.731038 H\n0.639539 0.654904 0.231038 H\n0.196642 0.922903 0.180768 H\n0.303358 0.922903 0.680768 H\n0.803358 0.077097 0.819232 H\n0.696642 0.077097 0.319232 H\n0.307360 0.416423 0.377153 H\n0.192640 0.416423 0.877153 H\n0.692640 0.583577 0.622847 H\n0.807360 0.583577 0.122847 H\n0.048169 0.882659 0.676332 H\n0.451831 0.882659 0.176332 H\n0.951831 0.117341 0.323668 H\n0.548169 0.117341 0.823668 H\n0.829149 0.084901 0.470877 H\n0.670851 0.084901 0.970877 H\n0.170851 0.915099 0.529123 H\n0.329149 0.915099 0.029123 H\n0.783682 0.854951 0.182704 H\n0.716318 0.854951 0.682704 H\n0.216318 0.145049 0.817296 H\n0.283682 0.145049 0.317296 H\n0.045619 0.355231 0.285330 O\n0.454381 0.355231 0.785330 O\n0.954381 0.644769 0.714670 O\n0.545619 0.644769 0.214670 O\n0.105301 0.880230 0.181365 O\n0.394699 0.880230 0.681365 O\n0.894699 0.119770 0.818635 O\n0.605301 0.119770 0.318635 O\n0.297134 0.458776 0.445801 O\n0.202866 0.458776 0.945801 O\n0.702866 0.541224 0.554199 O\n0.797134 0.541224 0.054199 O\n0.114530 0.002106 0.648340 O\n0.385470 0.002106 0.148340 O\n0.885470 0.997894 0.351660 O\n0.614530 0.997894 0.851660 O\n0.803515 0.137115 0.531384 O\n0.696485 0.137115 0.031384 O\n0.196485 0.862885 0.468616 O\n0.303515 0.862885 0.968616 O\n0.805137 0.691670 0.234158 O\n0.694863 0.691670 0.734158 O\n0.194863 0.308330 0.765842 O\n0.305137 0.308330 0.265842 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 2.0344467324156885,
"density_atomic": 0.11299676863359127,
"volume": 672.5856050489482,
"volume_molar": 5.329480508887543,
"formula_full": "K4 B24 H24 O24",
"formula_reduced": "KB6(HO)6",
"formula_anonymous": "AB6C6D6",
"energy": -471.7510928,
"energy_per_atom": -6.207251221052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.2630928,
"band_gap": 2.1574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012449,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.171000Z",
"spacegroup": 14
}
]
}