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{
"id": "mp-1296423",
"created_at": "2022-09-04T14:40:23.113942Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n5.679663 -0.006653 0.018803\n-2.825262 1.656349 4.986580\n0.011536 -9.829911 -0.028644\nLi Mn Co O\n2 2 6 16\ndirect\n0.748398 0.492715 0.241386 Li\n0.254038 0.507440 0.757648 Li\n0.999775 0.003128 0.002646 Mn\n0.499937 0.998202 0.498158 Mn\n0.748446 0.998165 0.249788 Co\n0.999550 0.999308 0.499228 Co\n0.750214 0.001755 0.750499 Co\n0.251051 0.000875 0.750545 Co\n0.500138 0.001189 0.000447 Co\n0.250791 0.997326 0.248885 Co\n0.593809 0.188573 0.861567 O\n0.092259 0.182274 0.367371 O\n0.402960 0.812244 0.134946 O\n0.907716 0.814277 0.636516 O\n0.656976 0.799728 0.384586 O\n0.156027 0.804961 0.879217 O\n0.904366 0.801112 0.134511 O\n0.402852 0.802573 0.637901 O\n0.146060 0.799416 0.382506 O\n0.651012 0.805182 0.879518 O\n0.851463 0.197758 0.617356 O\n0.351317 0.199745 0.120539 O\n0.099116 0.200788 0.863244 O\n0.594373 0.195881 0.364831 O\n0.342609 0.196262 0.617624 O\n0.844746 0.199125 0.118538 O\n",
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{
"id": "mp-1516714",
"created_at": "2022-09-04T14:40:23.124466Z",
"structure_string": "K1 La1 Ti4 O12\n1.0\n0.000000 -3.887758 -3.892543\n0.000000 -3.887758 3.892543\n-7.875813 0.000000 0.000000\nK La Ti O\n1 1 4 12\ndirect\n0.001087 0.998913 0.500000 K\n0.499308 0.500692 -0.000000 La\n0.499667 0.001329 0.260266 Ti\n0.499667 0.001329 0.739734 Ti\n0.998671 0.500333 0.739734 Ti\n0.998671 0.500333 0.260266 Ti\n0.260528 0.260333 0.234553 O\n0.739667 0.739472 0.234553 O\n0.739667 0.739472 0.765447 O\n0.260528 0.260333 0.765447 O\n0.255701 0.744299 0.228038 O\n0.746812 0.253188 0.240784 O\n0.746812 0.253188 0.759216 O\n0.255701 0.744299 0.771962 O\n0.505941 0.011561 -0.000000 O\n0.495244 0.995012 0.500000 O\n0.988439 0.494059 -0.000000 O\n0.004988 0.504756 0.500000 O\n",
"nsites": 18,
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"density": 3.9112305785849033,
"density_atomic": 0.07551173883500735,
"volume": 238.37353340955212,
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"formula_full": "K1 La1 Ti4 O12",
"formula_reduced": "KLaTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -149.82491234,
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"updated_at": "2021-11-28T01:34:54.796000Z",
"spacegroup": 38
},
{
"id": "mp-1373205",
"created_at": "2022-09-04T14:40:23.148562Z",
"structure_string": "Mn4 Nb8 Zn6 O32\n1.0\n5.190112 0.067401 -0.037254\n0.132420 11.200334 -3.987354\n-0.023365 -0.331082 10.437075\nMn Nb Zn O\n4 8 6 32\ndirect\n0.753792 0.822697 0.005833 Mn\n0.242224 0.174758 0.002830 Mn\n0.753769 0.322599 0.005998 Mn\n0.242057 0.674665 0.002871 Mn\n0.745361 0.138778 0.222974 Nb\n0.745165 0.638853 0.222922 Nb\n0.760713 0.017826 0.748090 Nb\n0.760590 0.517798 0.748076 Nb\n0.268231 0.363740 0.780817 Nb\n0.268306 0.863724 0.780793 Nb\n0.240183 0.478677 0.252824 Nb\n0.240250 0.978632 0.252769 Nb\n0.767338 0.203363 0.534272 Zn\n0.767339 0.703357 0.534265 Zn\n0.223395 0.287629 0.444526 Zn\n0.223338 0.787697 0.444550 Zn\n0.279896 0.059755 0.564559 Zn\n0.279821 0.559727 0.564599 Zn\n0.069702 0.085649 0.132598 O\n0.069612 0.585638 0.132628 O\n0.422106 0.032888 0.867759 O\n0.422062 0.532884 0.867764 O\n0.940866 0.411186 0.863879 O\n0.940874 0.911181 0.863866 O\n0.584533 0.466704 0.135208 O\n0.584553 0.966687 0.135172 O\n0.553352 0.213418 0.114251 O\n0.553311 0.713485 0.114097 O\n0.920334 0.163881 0.894985 O\n0.920388 0.663847 0.894947 O\n0.440269 0.289273 0.889790 O\n0.440253 0.789261 0.889760 O\n0.077371 0.333490 0.111025 O\n0.077324 0.833487 0.111001 O\n0.434093 0.138078 0.354829 O\n0.433961 0.638144 0.354786 O\n0.083476 0.464832 0.650533 O\n0.083526 0.964836 0.650496 O\n0.349732 0.416794 0.388868 O\n0.349737 0.916806 0.388849 O\n0.144328 0.227061 0.612691 O\n0.144339 0.727051 0.612686 O\n0.637798 0.099659 0.633907 O\n0.637789 0.599664 0.633901 O\n0.859484 0.269658 0.381429 O\n0.859454 0.769656 0.381419 O\n0.935748 0.044845 0.351836 O\n0.935706 0.544873 0.351869 O\n0.581497 0.361638 0.651425 O\n0.581526 0.861679 0.651458 O\n",
"nsites": 50,
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"elements": [
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],
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"density_atomic": 0.08336517741378735,
"volume": 599.770810200792,
"volume_molar": 7.223808485536827,
"formula_full": "Mn4 Nb8 Zn6 O32",
"formula_reduced": "Mn2Nb4Zn3O16",
"formula_anonymous": "A2B3C4D16",
"energy": -408.03407707,
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"spacegroup": 1
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{
"id": "mp-1034838",
"created_at": "2022-09-04T14:40:23.136736Z",
"structure_string": "Ba1 Mg14 Ni1 O16\n1.0\n8.732483 0.000000 0.000000\n0.000000 8.732483 -0.000000\n0.000000 -0.000000 4.493243\nBa Mg Ni O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.245568 0.500000 Mg\n-0.000000 0.754432 0.500000 Mg\n0.500000 0.234643 0.500000 Mg\n0.500000 0.765357 0.500000 Mg\n0.245568 -0.000000 0.500000 Mg\n0.234643 0.500000 0.500000 Mg\n0.754432 -0.000000 0.500000 Mg\n0.765357 0.500000 0.500000 Mg\n0.240334 0.240334 -0.000000 Mg\n0.240334 0.759666 0.000000 Mg\n0.759666 0.240334 -0.000000 Mg\n0.759666 0.759666 0.000000 Mg\n-0.000000 -0.000000 -0.000000 Ni\n0.242943 -0.000000 -0.000000 O\n0.218791 0.500000 -0.000000 O\n0.757057 -0.000000 -0.000000 O\n0.781209 0.500000 -0.000000 O\n0.248298 0.248298 0.500000 O\n0.248298 0.751702 0.500000 O\n0.751702 0.248298 0.500000 O\n0.751702 0.751702 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.242943 -0.000000 O\n0.000000 0.757057 -0.000000 O\n0.500000 0.218791 -0.000000 O\n0.500000 0.781209 0.000000 O\n",
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],
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"density": 3.839660488936512,
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"volume": 342.6379035094044,
"volume_molar": 6.44816776451541,
"formula_full": "Ba1 Mg14 Ni1 O16",
"formula_reduced": "BaMg14NiO16",
"formula_anonymous": "ABC14D16",
"energy": -196.85455271,
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},
{
"id": "mp-505233",
"created_at": "2022-09-04T14:40:23.141263Z",
"structure_string": "Cs2 Sn1 H12 N6\n1.0\n3.518181 -6.093668 0.000000\n3.518181 6.093668 0.000000\n0.000000 0.000000 6.001987\nCs Sn H N\n2 1 12 6\ndirect\n0.333333 0.666667 0.278258 Cs\n0.666667 0.333333 0.721742 Cs\n0.000000 0.000000 0.000000 Sn\n0.404800 0.144326 0.165970 H\n0.855674 0.260474 0.165970 H\n0.739526 0.595200 0.165970 H\n0.595200 0.855674 0.834030 H\n0.144326 0.739526 0.834030 H\n0.260474 0.404800 0.834030 H\n0.257910 0.149444 0.370071 H\n0.850556 0.108466 0.370071 H\n0.891534 0.742090 0.370071 H\n0.742090 0.850556 0.629929 H\n0.149444 0.891534 0.629929 H\n0.108466 0.257910 0.629929 H\n0.297132 0.197397 0.206935 N\n0.802603 0.099735 0.206935 N\n0.900265 0.702868 0.206935 N\n0.702868 0.802603 0.793065 N\n0.197397 0.900265 0.793065 N\n0.099735 0.297132 0.793065 N\n",
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"formula_full": "Cs2 Sn1 H12 N6",
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{
"id": "mp-1191180",
"created_at": "2022-09-04T14:40:23.416621Z",
"structure_string": "La6 Be2 Bi2 S14\n1.0\n5.155854 -8.930202 0.000000\n5.155854 8.930202 0.000000\n0.000000 0.000000 6.280341\nLa Be Bi S\n6 2 2 14\ndirect\n0.738576 0.136320 0.247396 La\n0.397744 0.261424 0.247396 La\n0.863680 0.602256 0.247396 La\n0.261424 0.863680 0.747396 La\n0.602256 0.738576 0.747396 La\n0.136320 0.397744 0.747396 La\n0.666667 0.333333 0.659700 Be\n0.333333 0.666667 0.159700 Be\n0.000000 0.000000 0.010028 Bi\n0.000000 0.000000 0.510028 Bi\n0.832137 0.087021 0.776564 S\n0.254885 0.167863 0.776564 S\n0.912979 0.745115 0.776564 S\n0.167863 0.912979 0.276564 S\n0.745115 0.832137 0.276564 S\n0.087021 0.254885 0.276564 S\n0.882678 0.403258 0.527644 S\n0.520580 0.117322 0.527644 S\n0.596742 0.479420 0.527644 S\n0.117322 0.596742 0.027644 S\n0.479420 0.882678 0.027644 S\n0.403258 0.520580 0.027644 S\n0.666667 0.333333 0.007463 S\n0.333333 0.666667 0.507463 S\n",
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{
"id": "mp-1302354",
"created_at": "2022-09-04T14:40:23.139897Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.808765 0.176460 0.670419\n-1.980192 7.585958 5.871972\n-0.963098 -7.722987 6.377401\nLi Mn Co O\n10 4 2 16\ndirect\n0.999998 0.499998 0.250001 Li\n0.499995 0.999997 0.750002 Li\n0.001914 0.240224 0.865791 Li\n0.501140 0.740793 0.364826 Li\n0.498852 0.259207 0.135166 Li\n0.998078 0.759774 0.634203 Li\n0.488098 0.759737 0.870898 Li\n0.989508 0.256784 0.367770 Li\n0.010485 0.743217 0.132223 Li\n0.511892 0.240265 0.629095 Li\n0.998021 0.999898 0.996489 Mn\n0.002004 0.000102 0.503511 Mn\n0.490424 0.497956 0.489896 Mn\n0.509577 0.502038 0.010100 Mn\n0.499998 0.000000 0.250002 Co\n0.999997 0.500001 0.750005 Co\n0.502570 0.113780 0.951062 O\n0.993872 0.612824 0.446522 O\n0.006132 0.387174 0.053482 O\n0.497440 0.886221 0.548944 O\n0.014689 0.609234 0.944221 O\n0.505260 0.104805 0.433752 O\n0.494747 0.895197 0.066252 O\n0.985316 0.390763 0.555779 O\n0.505977 0.618663 0.174841 O\n0.005153 0.117387 0.669590 O\n0.494023 0.381335 0.325157 O\n0.994849 0.882624 0.830419 O\n0.475683 0.613362 0.685355 O\n0.002698 0.107546 0.190187 O\n0.524313 0.386635 0.814646 O\n0.997297 0.892457 0.309816 O\n",
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"volume": 279.6408323321826,
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"formula_full": "Li10 Mn4 Co2 O16",
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{
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"structure_string": "Eu2 Cu2 Te2 F2\n1.0\n4.223794 0.000000 0.000000\n0.000000 4.223794 0.000000\n0.000000 0.000000 9.210901\nEu Cu Te F\n2 2 2 2\ndirect\n0.500000 0.000000 0.152894 Eu\n0.000000 0.500000 0.847106 Eu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.322329 Te\n0.500000 0.000000 0.677671 Te\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "Eu2 Cu2 Te2 F2",
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{
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"structure_string": "Er1 U2 S3 O2\n1.0\n-1.898541 1.898541 10.536284\n1.898541 -1.898541 10.536284\n1.898541 1.898541 -10.536284\nEr U S O\n1 2 3 2\ndirect\n0.500000 0.500000 0.000000 Er\n0.813833 0.813833 0.000000 U\n0.186167 0.186167 0.000000 U\n0.627968 0.627968 0.000000 S\n0.000000 0.000000 0.000000 S\n0.372032 0.372032 0.000000 S\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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},
{
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"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n5.131995 -2.976974 0.000000\n5.131995 2.976974 0.000000\n3.405108 0.000000 4.858496\nLi Mn Fe O\n2 3 1 8\ndirect\n0.120891 0.120891 0.120891 Li\n0.879109 0.879109 0.879109 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.260491 0.260491 0.260491 O\n0.707874 0.259008 0.259008 O\n0.259008 0.259008 0.707874 O\n0.259008 0.707874 0.259008 O\n0.740992 0.292126 0.740992 O\n0.740992 0.740992 0.292126 O\n0.292126 0.740992 0.740992 O\n0.739509 0.739509 0.739509 O\n",
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"density": 4.055155627204906,
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"volume": 148.45441277044873,
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"formula_full": "Li2 Mn3 Fe1 O8",
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},
{
"id": "mp-766419",
"created_at": "2022-09-04T14:40:23.208904Z",
"structure_string": "Li4 Cr8 P8 O32\n1.0\n10.857831 0.000000 0.000000\n0.000000 5.642316 0.000000\n0.000000 0.416418 10.249544\nLi Cr P O\n4 8 8 32\ndirect\n0.874687 0.880015 0.903546 Li\n0.625313 0.880015 0.403546 Li\n0.374687 0.119985 0.596454 Li\n0.125313 0.119985 0.096454 Li\n0.098630 0.869365 0.732644 Cr\n0.401370 0.869365 0.232644 Cr\n0.628312 0.660729 0.983304 Cr\n0.871688 0.660729 0.483304 Cr\n0.128312 0.339271 0.516696 Cr\n0.371688 0.339271 0.016696 Cr\n0.598630 0.130635 0.767356 Cr\n0.901370 0.130635 0.267356 Cr\n0.359684 0.881792 0.911564 P\n0.140316 0.881792 0.411564 P\n0.607281 0.637991 0.661358 P\n0.892719 0.637991 0.161358 P\n0.107281 0.362009 0.838642 P\n0.392719 0.362009 0.338642 P\n0.859684 0.118208 0.588436 P\n0.640316 0.118208 0.088436 P\n0.192016 0.940223 0.549290 O\n0.935699 0.891576 0.632599 O\n0.307984 0.940223 0.049290 O\n0.564301 0.891576 0.132599 O\n0.528446 0.874941 0.647544 O\n0.262965 0.835645 0.809176 O\n0.971554 0.874941 0.147544 O\n0.237035 0.835645 0.309176 O\n0.445783 0.664702 0.927241 O\n0.054217 0.664702 0.427241 O\n0.680016 0.645497 0.791717 O\n0.819984 0.645497 0.291717 O\n0.694754 0.641000 0.542078 O\n0.026724 0.591626 0.837215 O\n0.805246 0.641000 0.042078 O\n0.473276 0.591626 0.337215 O\n0.526724 0.408374 0.662785 O\n0.194754 0.359000 0.957922 O\n0.973276 0.408374 0.162785 O\n0.305246 0.359000 0.457922 O\n0.180016 0.354503 0.708283 O\n0.319984 0.354503 0.208283 O\n0.945783 0.335298 0.572759 O\n0.554217 0.335298 0.072759 O\n0.762965 0.164355 0.690824 O\n0.028446 0.125059 0.852456 O\n0.737035 0.164355 0.190824 O\n0.471554 0.125059 0.352456 O\n0.435699 0.108424 0.867401 O\n0.692016 0.059777 0.950710 O\n0.064301 0.108424 0.367401 O\n0.807984 0.059777 0.450710 O\n",
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],
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"formula_full": "Li4 Cr8 P8 O32",
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}
]
}