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{
"id": "mp-554531",
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"structure_string": "Li22 La24 Fe6 O56\n1.0\n13.304439 0.000000 0.000000\n0.000000 13.304439 0.000000\n0.000000 0.000000 7.531974\nLi La Fe O\n22 24 6 56\ndirect\n0.379049 0.120951 0.500000 Li\n0.097858 0.597858 0.157204 Li\n0.902142 0.402142 0.842796 Li\n0.576710 0.076710 0.349776 Li\n0.076710 0.423290 0.650224 Li\n0.620951 0.879049 0.500000 Li\n0.597858 0.902142 0.842796 Li\n0.923290 0.576710 0.349776 Li\n0.000000 0.000000 0.500000 Li\n0.923290 0.576710 0.650224 Li\n0.402142 0.097858 0.157204 Li\n0.576710 0.076710 0.650224 Li\n0.097858 0.597858 0.842796 Li\n0.500000 0.500000 0.500000 Li\n0.423290 0.923290 0.650224 Li\n0.402142 0.097858 0.842796 Li\n0.597858 0.902142 0.157204 Li\n0.076710 0.423290 0.349776 Li\n0.902142 0.402142 0.157204 Li\n0.120951 0.620951 0.500000 Li\n0.423290 0.923290 0.349776 Li\n0.879049 0.379049 0.500000 Li\n0.199685 0.009160 0.259684 La\n0.509160 0.699685 0.259684 La\n0.778204 0.721796 0.500000 La\n0.009160 0.800315 0.740316 La\n0.199685 0.009160 0.740316 La\n0.990840 0.199685 0.740316 La\n0.300315 0.509160 0.259684 La\n0.490840 0.300315 0.259684 La\n0.800315 0.990840 0.740316 La\n0.740659 0.759341 0.000000 La\n0.759341 0.259341 0.000000 La\n0.259341 0.240659 0.000000 La\n0.699685 0.490840 0.740316 La\n0.278204 0.778204 0.500000 La\n0.990840 0.199685 0.259684 La\n0.721796 0.221796 0.500000 La\n0.699685 0.490840 0.259684 La\n0.509160 0.699685 0.740316 La\n0.240659 0.740659 0.000000 La\n0.490840 0.300315 0.740316 La\n0.221796 0.278204 0.500000 La\n0.300315 0.509160 0.740316 La\n0.800315 0.990840 0.259684 La\n0.009160 0.800315 0.259684 La\n0.414179 0.914179 0.000000 Fe\n0.914179 0.585821 0.000000 Fe\n0.085821 0.414179 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.585821 0.085821 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.108159 0.120618 0.000000 O\n0.622106 0.620751 0.500000 O\n0.683451 0.816549 0.712320 O\n0.516529 0.181084 0.500000 O\n0.000000 0.000000 0.747672 O\n0.016529 0.318916 0.500000 O\n0.683451 0.816549 0.287680 O\n0.689937 0.970583 0.000000 O\n0.029417 0.689937 0.000000 O\n0.620618 0.608159 0.000000 O\n0.500000 0.000000 0.187332 O\n0.158899 0.341101 0.802857 O\n0.000000 0.500000 0.187332 O\n0.608159 0.379382 0.000000 O\n0.620751 0.377894 0.500000 O\n0.841101 0.658899 0.197143 O\n0.470583 0.189937 0.000000 O\n0.391841 0.620618 0.000000 O\n0.483471 0.818916 0.500000 O\n0.318916 0.983471 0.500000 O\n0.122106 0.879249 0.500000 O\n0.181084 0.483471 0.500000 O\n0.658899 0.158899 0.802857 O\n0.341101 0.841101 0.197143 O\n0.316549 0.183451 0.287680 O\n0.183451 0.683451 0.712320 O\n0.316549 0.183451 0.712320 O\n0.816549 0.316549 0.287680 O\n0.970583 0.310063 0.000000 O\n0.816549 0.316549 0.712320 O\n0.877894 0.120751 0.500000 O\n0.983471 0.681084 0.500000 O\n0.658899 0.158899 0.197143 O\n0.500000 0.500000 0.747672 O\n0.379382 0.391841 0.000000 O\n0.000000 0.000000 0.252328 O\n0.189937 0.529417 0.000000 O\n0.681084 0.016529 0.500000 O\n0.891841 0.879382 0.000000 O\n0.120751 0.122106 0.500000 O\n0.341101 0.841101 0.802857 O\n0.000000 0.500000 0.812668 O\n0.310063 0.029417 0.000000 O\n0.377894 0.379249 0.500000 O\n0.500000 0.500000 0.252328 O\n0.158899 0.341101 0.197143 O\n0.879249 0.877894 0.500000 O\n0.841101 0.658899 0.802857 O\n0.529417 0.810063 0.000000 O\n0.818916 0.516529 0.500000 O\n0.120618 0.891841 0.000000 O\n0.379249 0.622106 0.500000 O\n0.879382 0.108159 0.000000 O\n0.183451 0.683451 0.287680 O\n0.810063 0.470583 0.000000 O\n0.500000 0.000000 0.812668 O\n",
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"volume": 1333.220385182234,
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"formula_full": "Li22 La24 Fe6 O56",
"formula_reduced": "Li11La12Fe3O28",
"formula_anonymous": "A3B11C12D28",
"energy": -803.7199680800001,
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"spacegroup": 127
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{
"id": "mp-29025",
"created_at": "2022-09-04T14:44:58.112560Z",
"structure_string": "Li5 Br2 N1\n1.0\n-1.958239 3.044730 5.921875\n1.958239 -3.044730 5.921875\n1.958239 3.044730 -5.921875\nLi Br N\n5 2 1\ndirect\n0.903113 0.120194 0.782919 Li\n0.096887 0.879806 0.217081 Li\n0.662725 0.879806 0.782919 Li\n0.000000 0.500000 0.500000 Li\n0.337275 0.120194 0.217081 Li\n0.326342 0.326342 0.000000 Br\n0.673658 0.673658 0.000000 Br\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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"formula_full": "Li5 Br2 N1",
"formula_reduced": "Li5Br2N",
"formula_anonymous": "AB2C5",
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{
"id": "mp-1099605",
"created_at": "2022-09-04T14:44:58.121260Z",
"structure_string": "Sr4 Ca4 Fe2 Co6 O24\n1.0\n7.821434 0.000000 0.000000\n0.000000 7.590935 0.000000\n0.000000 0.000506 7.680095\nSr Ca Fe Co O\n4 4 2 6 24\ndirect\n0.500000 0.251003 0.253450 Sr\n0.000000 0.250358 0.253719 Sr\n0.000000 0.250468 0.746682 Sr\n0.500000 0.748562 0.746645 Sr\n0.500000 0.755217 0.259540 Ca\n0.000000 0.753467 0.259452 Ca\n0.500000 0.245895 0.740427 Ca\n0.000000 0.753532 0.739216 Ca\n0.249804 0.997813 0.999926 Fe\n0.750196 0.997813 0.999926 Fe\n0.249976 0.500512 0.999961 Co\n0.750024 0.500512 0.999961 Co\n0.250114 0.998768 0.500154 Co\n0.749886 0.998768 0.500154 Co\n0.249866 0.501699 0.499891 Co\n0.750134 0.501699 0.499891 Co\n0.249899 0.993382 0.247332 O\n0.750101 0.993382 0.247332 O\n0.249759 0.503979 0.265272 O\n0.750241 0.503979 0.265272 O\n0.249680 0.998204 0.752722 O\n0.750320 0.998204 0.752722 O\n0.249387 0.500409 0.734816 O\n0.750613 0.500409 0.734816 O\n0.251196 0.262948 0.998360 O\n0.748804 0.262948 0.998360 O\n0.249189 0.736991 0.001210 O\n0.750811 0.736991 0.001210 O\n0.248756 0.237170 0.501461 O\n0.751244 0.237170 0.501461 O\n0.252739 0.761888 0.498707 O\n0.747261 0.761888 0.498707 O\n0.500000 0.997463 0.000605 O\n0.000000 0.994393 0.000303 O\n0.500000 0.501882 0.000462 O\n0.000000 0.503538 0.000130 O\n0.500000 0.000405 0.499234 O\n0.000000 0.988879 0.499719 O\n0.500000 0.496621 0.500877 O\n0.000000 0.520791 0.499915 O\n",
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"elements": [
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"density": 4.952917311687273,
"density_atomic": 0.08772264977528767,
"volume": 455.98257807379173,
"volume_molar": 6.864978173170159,
"formula_full": "Sr4 Ca4 Fe2 Co6 O24",
"formula_reduced": "Sr2Ca2Fe(CoO4)3",
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"energy": -273.87274366,
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"spacegroup": 6
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{
"id": "mp-768784",
"created_at": "2022-09-04T14:44:58.124250Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.004966 0.000000 0.000000\n-0.761873 9.717446 0.000000\n-2.442268 -1.859630 12.952132\nLi Mn Cr O\n24 5 7 36\ndirect\n0.165785 0.999348 0.833169 Li\n0.045530 0.000831 0.612560 Li\n0.999842 0.750299 0.249904 Li\n0.333343 0.750404 0.915909 Li\n0.046493 0.501070 0.112526 Li\n0.381483 0.498925 0.780225 Li\n0.164298 0.500154 0.333286 Li\n0.498258 0.500200 0.999116 Li\n0.286441 0.500011 0.553890 Li\n0.334830 0.249962 0.416662 Li\n0.496226 0.999870 0.500030 Li\n0.284726 0.998584 0.054239 Li\n0.619994 0.000608 0.722715 Li\n0.384221 0.001494 0.279739 Li\n0.715275 0.999466 0.944266 Li\n0.668373 0.749649 0.583133 Li\n0.717437 0.500762 0.446763 Li\n0.835491 0.499847 0.666856 Li\n0.617567 0.499315 0.220683 Li\n0.951827 0.499962 0.886523 Li\n0.668416 0.249800 0.083934 Li\n0.836610 0.000495 0.165939 Li\n0.000496 0.250418 0.750994 Li\n0.949195 0.998973 0.386963 Li\n0.108034 0.748565 0.471809 Mn\n0.222129 0.249703 0.195356 Mn\n0.557971 0.251444 0.861495 Mn\n0.779066 0.751366 0.805883 Mn\n0.774476 0.248713 0.304538 Mn\n0.114454 0.250112 0.974761 Cr\n0.227759 0.749656 0.693208 Cr\n0.442058 0.250511 0.641659 Cr\n0.443471 0.749702 0.141068 Cr\n0.557617 0.750788 0.363359 Cr\n0.893221 0.249727 0.525080 Cr\n0.888402 0.749670 0.025247 Cr\n0.000908 0.862021 0.927518 O\n0.069401 0.636608 0.784180 O\n0.996412 0.360801 0.427866 O\n0.152146 0.362767 0.642067 O\n0.266295 0.365191 0.880853 O\n0.328755 0.861243 0.595792 O\n0.071014 0.136537 0.285454 O\n0.182141 0.137295 0.524293 O\n0.399426 0.136953 0.950554 O\n0.149080 0.862202 0.142291 O\n0.257649 0.863899 0.382346 O\n0.481201 0.863203 0.811071 O\n0.335377 0.138886 0.738268 O\n0.183523 0.637547 0.024360 O\n0.402261 0.636006 0.451552 O\n0.520896 0.638617 0.691371 O\n0.337686 0.637804 0.238768 O\n0.666451 0.638826 0.902827 O\n0.330465 0.361464 0.096291 O\n0.670253 0.362279 0.763995 O\n0.475668 0.361568 0.309906 O\n0.600166 0.364558 0.549214 O\n0.811523 0.361479 0.975297 O\n0.664397 0.862139 0.264186 O\n0.523842 0.138796 0.189740 O\n0.732380 0.135535 0.616449 O\n0.855717 0.138053 0.856819 O\n0.602562 0.864511 0.049527 O\n0.808754 0.861496 0.476118 O\n0.929702 0.863681 0.714863 O\n0.663135 0.137169 0.401467 O\n0.731657 0.634903 0.117211 O\n0.861548 0.637683 0.357079 O\n0.996181 0.636698 0.568842 O\n0.928706 0.363527 0.214689 O\n0.001906 0.137652 0.073388 O\n",
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"volume": 629.9332453949623,
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"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
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"spacegroup": 1
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{
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"structure_string": "Li4 B12\n1.0\n5.981240 0.000000 0.000000\n0.000000 5.981240 0.000000\n0.000000 0.000000 4.162590\nLi B\n4 12\ndirect\n0.678372 0.178372 0.500000 Li\n0.321628 0.821628 0.500000 Li\n0.178372 0.321628 0.500000 Li\n0.821628 0.678372 0.500000 Li\n0.500000 0.500000 0.705849 B\n0.000000 0.000000 0.705849 B\n0.500000 0.500000 0.294151 B\n0.000000 0.000000 0.294151 B\n0.636581 0.660225 0.000000 B\n0.363419 0.339775 0.000000 B\n0.136581 0.839775 0.000000 B\n0.863419 0.160225 0.000000 B\n0.339775 0.636581 0.000000 B\n0.660225 0.363419 0.000000 B\n0.160225 0.136581 0.000000 B\n0.839775 0.863419 0.000000 B\n",
"nsites": 16,
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"elements": [
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],
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"volume": 148.91762271113436,
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"formula_full": "Li4 B12",
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{
"id": "mp-1202853",
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"structure_string": "V14 C4 N4 O32\n1.0\n6.197822 0.000000 0.000000\n-0.002625 6.200830 0.000000\n-2.203547 -0.768444 20.452483\nV C N O\n14 4 4 32\ndirect\n0.558143 0.931002 0.327650 V\n0.441857 0.068998 0.672350 V\n0.328997 0.360391 0.323557 V\n0.671003 0.639609 0.676443 V\n0.436270 0.639095 0.175591 V\n0.563730 0.360905 0.824409 V\n0.785040 0.500729 0.323181 V\n0.214960 0.499271 0.676819 V\n0.031184 0.920081 0.249355 V\n0.968816 0.079919 0.750645 V\n0.575968 0.182743 0.175879 V\n0.424032 0.817257 0.824121 V\n0.004246 0.410981 0.170927 V\n0.995754 0.589019 0.829073 V\n0.934599 0.927189 0.012884 C\n0.065401 0.072811 0.987116 C\n0.072350 0.930510 0.487390 C\n0.927650 0.069490 0.512610 C\n0.823980 0.803876 0.035399 N\n0.176020 0.196124 0.964601 N\n0.194926 0.812670 0.465536 N\n0.805074 0.187330 0.534464 N\n0.046530 0.427576 0.292434 O\n0.953470 0.572424 0.707566 O\n0.620530 0.241003 0.305535 O\n0.379470 0.758997 0.694465 O\n0.517276 0.915035 0.206940 O\n0.482724 0.084965 0.793060 O\n0.324707 0.344119 0.193073 O\n0.675293 0.655881 0.806927 O\n0.132460 0.710039 0.195368 O\n0.867540 0.289961 0.804632 O\n0.481225 0.615549 0.305784 O\n0.518775 0.384451 0.694216 O\n0.334657 0.371647 0.401176 O\n0.665343 0.628353 0.598824 O\n0.976518 0.393850 0.092356 O\n0.023482 0.606150 0.907644 O\n0.845391 0.809010 0.303387 O\n0.154609 0.190990 0.696613 O\n0.254001 0.047725 0.303106 O\n0.745999 0.952275 0.696894 O\n0.699867 0.483199 0.193282 O\n0.300133 0.516801 0.806718 O\n0.589938 0.941246 0.406232 O\n0.410062 0.058754 0.593768 O\n0.893641 0.118946 0.195692 O\n0.106359 0.881054 0.804308 O\n0.542090 0.149697 0.098235 O\n0.457910 0.850303 0.901765 O\n0.412218 0.651413 0.097976 O\n0.587782 0.348587 0.902024 O\n0.833365 0.503981 0.400897 O\n0.166635 0.496019 0.599103 O\n",
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{
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{
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"formula_full": "Cu12 Se4 O32",
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{
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{
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}