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{
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{
"id": "mp-773204",
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"structure_string": "Li4 Cr5 Fe3 O16\n1.0\n2.938450 5.107342 0.000000\n-2.938450 5.107342 0.000000\n0.000000 0.181572 9.515987\nLi Cr Fe O\n4 5 3 16\ndirect\n0.667529 0.667529 0.106295 Li\n0.998541 0.998541 0.003487 Li\n0.998844 0.998844 0.504507 Li\n0.332707 0.332707 0.604898 Li\n0.335753 0.829984 0.789682 Cr\n0.668709 0.668709 0.514581 Cr\n0.829984 0.335753 0.789682 Cr\n0.167823 0.167823 0.292093 Cr\n0.335606 0.335606 0.017165 Cr\n0.828306 0.828306 0.782833 Fe\n0.168071 0.660400 0.285051 Fe\n0.660400 0.168071 0.285051 Fe\n0.331564 0.845943 0.397183 O\n0.521481 0.521481 0.665812 O\n0.664373 0.664373 0.897681 O\n0.001411 0.001411 0.690299 O\n0.002722 0.002722 0.189488 O\n0.845943 0.331564 0.397183 O\n0.509073 0.959603 0.659399 O\n0.959603 0.509073 0.659399 O\n0.164491 0.164491 0.891275 O\n0.836054 0.836054 0.401437 O\n0.040524 0.470334 0.160032 O\n0.470334 0.040524 0.160032 O\n0.332080 0.332080 0.397739 O\n0.176389 0.670395 0.896595 O\n0.480906 0.480906 0.156775 O\n0.670395 0.176389 0.896595 O\n",
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"formula_full": "Li4 Cr5 Fe3 O16",
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{
"id": "mp-1523234",
"created_at": "2022-09-04T14:44:24.231354Z",
"structure_string": "Ba1 Ca1 Zr2 O6\n1.0\n4.209340 0.000000 0.000000\n0.000000 4.209340 -0.000000\n0.000000 -0.000000 8.411863\nBa Ca Zr O\n1 1 2 6\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 -0.000000 0.744804 Zr\n-0.000000 0.000000 0.255196 Zr\n0.500000 -0.000000 0.740756 O\n0.500000 0.000000 0.259244 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 -0.000000 O\n0.000000 0.500000 0.740756 O\n-0.000000 0.500000 0.259244 O\n",
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"density_atomic": 0.06709339935758077,
"volume": 149.04595825744394,
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"formula_full": "Ba1 Ca1 Zr2 O6",
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"updated_at": "2021-11-28T01:36:38.850000Z",
"spacegroup": 123
},
{
"id": "mp-1229273",
"created_at": "2022-09-04T14:44:24.241228Z",
"structure_string": "As2 H50 Cl20 O20\n1.0\n7.218812 6.800431 -0.618482\n7.218812 -6.800431 -0.618482\n-0.018874 0.000000 -12.475145\nAs H Cl O\n2 50 20 20\ndirect\n0.000089 0.499439 0.499965 As\n0.499439 0.000089 0.999965 As\n0.083819 0.950974 0.884043 H\n0.046665 0.915632 0.624400 H\n0.915632 0.046665 0.124400 H\n0.950974 0.083819 0.384043 H\n0.880017 0.288242 0.823418 H\n0.708269 0.123642 0.682087 H\n0.123642 0.708269 0.182087 H\n0.288242 0.880017 0.323418 H\n0.297997 0.096721 0.473487 H\n0.903000 0.701979 0.026638 H\n0.701979 0.903000 0.526638 H\n0.096721 0.297997 0.973487 H\n0.207022 0.241901 0.731111 H\n0.758611 0.793444 0.768210 H\n0.793444 0.758611 0.268210 H\n0.241901 0.207022 0.231111 H\n0.449832 0.161640 0.492108 H\n0.833864 0.552510 0.007306 H\n0.552510 0.833864 0.507306 H\n0.161640 0.449832 0.992108 H\n0.139946 0.791048 0.885932 H\n0.203737 0.856952 0.622547 H\n0.856952 0.203737 0.122547 H\n0.791048 0.139946 0.385932 H\n0.353222 0.192598 0.757080 H\n0.810141 0.648040 0.742155 H\n0.648040 0.810141 0.242155 H\n0.192598 0.353222 0.257080 H\n0.375807 0.404972 0.676452 H\n0.593292 0.619064 0.819114 H\n0.619064 0.593292 0.319114 H\n0.404972 0.375807 0.176452 H\n0.410105 0.555591 0.619359 H\n0.443803 0.587195 0.874612 H\n0.587195 0.443803 0.374612 H\n0.555591 0.410105 0.119359 H\n0.745930 0.345123 0.885867 H\n0.658790 0.257681 0.618668 H\n0.257681 0.658790 0.118668 H\n0.345123 0.745930 0.385867 H\n0.329575 0.165374 0.593036 H\n0.834814 0.671644 0.905861 H\n0.671644 0.834814 0.405861 H\n0.165374 0.329575 0.093036 H\n0.728248 0.278376 0.754713 H\n0.278376 0.728248 0.254713 H\n0.111252 0.883798 0.757145 H\n0.883798 0.111252 0.257145 H\n0.480896 0.513534 0.744826 H\n0.513534 0.480896 0.244826 H\n0.061277 0.550278 0.666642 Cl\n0.448466 0.939335 0.833486 Cl\n0.939335 0.448466 0.333486 Cl\n0.550278 0.061277 0.166642 Cl\n0.051056 0.183817 0.866881 Cl\n0.814617 0.949627 0.634234 Cl\n0.949627 0.814617 0.134234 Cl\n0.183817 0.051056 0.366880 Cl\n0.977871 0.281211 0.561565 Cl\n0.717642 0.022376 0.938954 Cl\n0.022376 0.717642 0.438954 Cl\n0.281211 0.977871 0.061565 Cl\n0.222339 0.447471 0.448862 Cl\n0.551036 0.777981 0.051087 Cl\n0.777981 0.551036 0.551087 Cl\n0.447471 0.222339 0.948862 Cl\n0.612045 0.247882 0.442147 Cl\n0.746534 0.389379 0.053571 Cl\n0.389379 0.746534 0.553571 Cl\n0.247882 0.612045 0.942147 Cl\n0.081692 0.864043 0.849548 O\n0.133031 0.914987 0.660043 O\n0.914987 0.133031 0.160043 O\n0.864043 0.081692 0.349548 O\n0.368564 0.113669 0.528158 O\n0.884590 0.632037 0.971822 O\n0.632037 0.884590 0.471822 O\n0.113669 0.368564 0.028158 O\n0.301906 0.241878 0.700799 O\n0.759838 0.698462 0.798477 O\n0.698462 0.759838 0.298477 O\n0.241878 0.301906 0.200799 O\n0.443650 0.475184 0.665105 O\n0.522981 0.552039 0.828960 O\n0.552039 0.522981 0.328960 O\n0.475184 0.443650 0.165105 O\n0.789526 0.337428 0.812020 O\n0.662983 0.215412 0.692500 O\n0.215412 0.662983 0.192500 O\n0.337428 0.789526 0.312020 O\n",
"nsites": 92,
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"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "As-Cl-H-O",
"density": 1.6663596920240507,
"density_atomic": 0.07510239190107594,
"volume": 1224.9942734338129,
"volume_molar": 8.018573853056902,
"formula_full": "As2 H50 Cl20 O20",
"formula_reduced": "AsH25(ClO)10",
"formula_anonymous": "AB10C10D25",
"energy": -421.71688575,
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"updated_at": "2021-11-28T01:36:38.199000Z",
"spacegroup": 9
},
{
"id": "mp-1016428",
"created_at": "2022-09-04T14:44:24.498220Z",
"structure_string": "Sr1 Mg6 C1\n1.0\n2.901104 -7.177015 0.000000\n2.901104 7.177015 0.000000\n0.000000 0.000000 4.527474\nSr Mg C\n1 6 1\ndirect\n0.799260 0.200740 0.500000 Sr\n0.301069 0.195639 0.500000 Mg\n0.804361 0.698931 0.500000 Mg\n0.189066 0.350290 0.000000 Mg\n0.649710 0.810934 0.000000 Mg\n0.637526 0.362474 0.000000 Mg\n0.189416 0.810584 0.000000 Mg\n0.429597 0.570403 0.500000 C\n",
"nsites": 8,
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"elements": [
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],
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"formula_full": "Sr1 Mg6 C1",
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"updated_at": "2021-11-28T01:36:23.835000Z",
"spacegroup": 38
},
{
"id": "mp-961650",
"created_at": "2022-09-04T14:44:24.246400Z",
"structure_string": "Al1 V1 Ni1\n1.0\n0.000000 2.849959 2.849959\n2.849959 0.000000 2.849959\n2.849959 2.849959 0.000000\nAl V Ni\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 V\n0.250000 0.250000 0.250000 Ni\n",
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{
"id": "mp-779783",
"created_at": "2022-09-04T14:44:24.510079Z",
"structure_string": "Li8 Mn2 Fe6 B8 O24\n1.0\n5.236931 0.000000 0.000000\n0.027756 9.052062 0.000000\n0.161238 0.211430 10.404209\nLi Mn Fe B O\n8 2 6 8 24\ndirect\n0.151280 0.174596 0.669399 Li\n0.184551 0.162945 0.165788 Li\n0.320761 0.331174 0.415919 Li\n0.335832 0.324239 0.916529 Li\n0.649840 0.673174 0.665809 Li\n0.687086 0.661468 0.168992 Li\n0.818825 0.830424 0.416737 Li\n0.835053 0.826366 0.917042 Li\n0.674487 0.999120 0.134618 Mn\n0.832105 0.497524 0.884364 Mn\n0.185171 0.500032 0.132993 Fe\n0.155904 0.839809 0.631914 Fe\n0.320461 0.666447 0.382523 Fe\n0.338219 0.991829 0.879268 Fe\n0.654902 0.339973 0.631575 Fe\n0.837770 0.166137 0.385215 Fe\n0.171635 0.830061 0.124671 B\n0.160330 0.502163 0.625361 B\n0.335946 0.996994 0.377465 B\n0.329248 0.667723 0.875489 B\n0.675083 0.332548 0.129077 B\n0.663403 0.001724 0.625197 B\n0.833048 0.496990 0.376268 B\n0.826221 0.165057 0.874007 B\n0.096172 0.483899 0.347489 O\n0.088994 0.172374 0.861896 O\n0.174072 0.790719 0.844915 O\n0.196032 0.872723 0.417103 O\n0.213894 0.132517 0.363244 O\n0.218975 0.535326 0.918711 O\n0.276523 0.364200 0.612614 O\n0.285740 0.966505 0.094880 O\n0.303022 0.629217 0.597216 O\n0.319818 0.709818 0.165794 O\n0.411291 0.320926 0.115351 O\n0.407370 0.011729 0.663131 O\n0.596296 0.985210 0.348747 O\n0.590909 0.679702 0.860406 O\n0.674812 0.288805 0.843651 O\n0.692972 0.372497 0.416651 O\n0.713873 0.632646 0.362424 O\n0.707579 0.033946 0.915799 O\n0.794968 0.466800 0.098161 O\n0.778268 0.863990 0.613007 O\n0.806253 0.129262 0.596334 O\n0.818761 0.210739 0.168393 O\n0.910327 0.815356 0.111231 O\n0.905318 0.511980 0.664236 O\n",
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"formula_full": "Li8 Mn2 Fe6 B8 O24",
"formula_reduced": "Li4MnFe3(BO3)4",
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{
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"structure_string": "Fe8 O10 F6\n1.0\n4.705116 0.000000 0.000000\n-0.176032 5.607099 0.000000\n-0.097058 -1.126389 10.233295\nFe O F\n8 10 6\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.472593 0.251821 0.759575 Fe\n0.527407 0.748179 0.240425 Fe\n0.000000 0.500000 0.000000 Fe\n0.944277 0.261674 0.256165 Fe\n0.000000 0.000000 0.500000 Fe\n0.055723 0.738326 0.743835 Fe\n0.811861 0.523011 0.166306 O\n0.797257 0.271006 0.429686 O\n0.696184 0.273251 0.928266 O\n0.687399 0.023640 0.167827 O\n0.693873 0.763454 0.418678 O\n0.312601 0.976360 0.832173 O\n0.303816 0.726749 0.071734 O\n0.306127 0.236546 0.581322 O\n0.202743 0.728994 0.570314 O\n0.188139 0.476989 0.833694 O\n0.808372 0.014204 0.677978 F\n0.808195 0.775101 0.917963 F\n0.702760 0.527780 0.681922 F\n0.297240 0.472220 0.318078 F\n0.191805 0.224899 0.082037 F\n0.191628 0.985796 0.322022 F\n",
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"formula_full": "Fe8 O10 F6",
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{
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"structure_string": "Mn1 N1\n1.0\n0.000000 2.130127 2.130127\n2.130127 0.000000 2.130127\n2.130127 2.130127 0.000000\nMn N\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 N\n",
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{
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"structure_string": "Ag2 Sb2 S4\n1.0\n-2.746379 2.746379 5.714237\n2.746379 -2.746379 5.714237\n2.746379 2.746379 -5.714237\nAg Sb S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.757805 0.757805 0.000000 S\n0.242195 0.242195 0.000000 S\n0.992195 0.492195 0.500000 S\n0.507805 0.007805 0.500000 S\n",
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{
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"structure_string": "Li1 Ag3 Ir2 O6\n1.0\n4.627101 2.664722 -0.000084\n-4.632935 2.674826 0.000168\n-1.544484 0.891709 6.387482\nLi Ag Ir O\n1 3 2 6\ndirect\n0.333333 0.166667 0.500000 Li\n0.672442 0.336220 0.000000 Ag\n0.333333 0.666667 0.000000 Ag\n0.994225 0.997113 0.000000 Ag\n0.999681 0.499840 0.500000 Ir\n0.666986 0.833493 0.500000 Ir\n0.333333 0.757857 0.664943 O\n0.979640 0.112430 0.664017 O\n0.687027 0.466123 0.664017 O\n0.687027 0.220903 0.335983 O\n0.333333 0.575477 0.335057 O\n0.979640 0.867210 0.335983 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ag-Ir-Li-O",
"density": 8.527948351008707,
"density_atomic": 0.07599214583149001,
"volume": 157.9110560532083,
"volume_molar": 7.924688392605588,
"formula_full": "Li1 Ag3 Ir2 O6",
"formula_reduced": "LiAg3(IrO3)2",
"formula_anonymous": "AB2C3D6",
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"updated_at": "2021-11-28T01:36:40.035000Z",
"spacegroup": 12
},
{
"id": "mp-1307565",
"created_at": "2022-09-04T14:44:24.501754Z",
"structure_string": "Li4 Cr6 Sn2 O16\n1.0\n-3.003812 1.733328 4.904583\n2.988265 -5.149460 -0.027396\n9.285454 5.333884 0.120404\nLi Cr Sn O\n4 6 2 16\ndirect\n0.123928 0.065536 0.181291 Li\n0.122966 0.565600 0.681252 Li\n0.877050 0.434423 0.318781 Li\n0.876110 0.934379 0.818747 Li\n0.500079 0.000033 0.999958 Cr\n0.000085 0.000250 0.499992 Cr\n0.999997 0.499969 0.000011 Cr\n0.500065 0.999906 0.500062 Cr\n0.499849 0.500000 0.000033 Cr\n0.499885 0.499969 0.499870 Cr\n0.504323 0.250052 0.750019 Sn\n0.495725 0.750039 0.249972 Sn\n0.276479 0.148729 0.399708 O\n0.271824 0.648767 0.899664 O\n0.728115 0.351182 0.100320 O\n0.723549 0.851179 0.600272 O\n0.717824 0.362551 0.614020 O\n0.713560 0.866121 0.112953 O\n0.256943 0.901157 0.615450 O\n0.259718 0.401069 0.115495 O\n0.265534 0.366176 0.612957 O\n0.258765 0.862585 0.114011 O\n0.741306 0.137392 0.885993 O\n0.734532 0.633973 0.387029 O\n0.740181 0.598868 0.884587 O\n0.743028 0.098908 0.384541 O\n0.286456 0.133857 0.887064 O\n0.282126 0.637329 0.385951 O\n",
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn",
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"density_atomic": 0.08944363055802715,
"volume": 313.0463267793542,
"volume_molar": 6.732889443807959,
"formula_full": "Li4 Cr6 Sn2 O16",
"formula_reduced": "Li2Cr3SnO8",
"formula_anonymous": "AB2C3D8",
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"total_magnetization": 9.63e-05,
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"updated_at": "2021-11-28T01:36:42.774000Z",
"spacegroup": 15
},
{
"id": "mp-1216089",
"created_at": "2022-09-04T14:44:24.593998Z",
"structure_string": "Y4 Al4 Ni4\n1.0\n-2.695331 -4.668292 0.000000\n-5.279399 -0.064230 0.000000\n0.000000 0.000000 -8.615835\nY Al Ni\n4 4 4\ndirect\n0.338556 0.322874 0.543221 Y\n0.669101 0.661680 0.431966 Y\n0.669101 0.661680 0.068034 Y\n0.338556 0.322874 0.956779 Y\n0.835184 0.329579 0.750000 Al\n0.331723 0.830866 0.750000 Al\n0.837371 0.830911 0.750000 Al\n0.147310 0.705315 0.250000 Al\n0.667668 0.178103 0.250000 Ni\n0.154389 0.178082 0.250000 Ni\n0.005521 0.989017 0.509815 Ni\n0.005521 0.989017 0.990185 Ni\n",
"nsites": 12,
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"elements": [
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"Ni"
],
"chemical_system": "Al-Ni-Y",
"density": 5.499549032714715,
"density_atomic": 0.05691186069537854,
"volume": 210.8523575468768,
"volume_molar": 10.581521472709504,
"formula_full": "Y4 Al4 Ni4",
"formula_reduced": "YAlNi",
"formula_anonymous": "ABC",
"energy": -70.0069104,
"energy_per_atom": -5.8339092,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -70.0069104,
"band_gap": 0.0,
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"total_magnetization": 0.0003936,
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"updated_at": "2021-11-28T01:36:41.432000Z",
"spacegroup": 38
}
]
}