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{
"id": "mp-1023401",
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"structure_string": "K2 Mg12 Al2\n1.0\n5.191106 0.000000 0.000000\n0.000000 6.796894 0.000000\n0.000000 0.000000 11.525128\nK Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.835670 K\n0.500000 0.000000 0.335670 K\n0.500000 0.242864 0.082470 Mg\n0.500000 0.757136 0.082470 Mg\n0.000000 0.227045 0.916498 Mg\n0.000000 0.772955 0.916498 Mg\n0.000000 0.500000 0.169449 Mg\n0.000000 0.500000 0.654638 Mg\n0.500000 0.742864 0.582470 Mg\n0.500000 0.257136 0.582470 Mg\n0.000000 0.727045 0.416498 Mg\n0.000000 0.272955 0.416498 Mg\n0.000000 0.000000 0.669449 Mg\n0.000000 0.000000 0.154638 Mg\n0.500000 0.500000 0.342311 Al\n0.500000 0.000000 0.842311 Al\n",
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"spacegroup": 38
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{
"id": "mp-754402",
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"structure_string": "Li4 Mn2 V2 O8\n1.0\n5.306429 -0.173264 -0.103120\n-1.882823 5.792809 0.120580\n0.002503 -3.039168 4.979624\nLi Mn V O\n4 2 2 8\ndirect\n0.999807 0.000182 0.501358 Li\n0.000304 0.000013 0.998689 Li\n0.000556 0.501258 0.500521 Li\n0.999619 0.498860 0.999466 Li\n0.499959 0.000083 0.749957 Mn\n0.500039 0.999914 0.249994 Mn\n0.500041 0.500037 0.749979 V\n0.500064 0.500013 0.250019 V\n0.714792 0.238400 0.619762 O\n0.714803 0.238443 0.118031 O\n0.284926 0.761389 0.880285 O\n0.285063 0.761406 0.382065 O\n0.743710 0.733024 0.616130 O\n0.741053 0.734739 0.116993 O\n0.256367 0.267019 0.883822 O\n0.258896 0.265221 0.382930 O\n",
"nsites": 16,
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"formula_full": "Li4 Mn2 V2 O8",
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"spacegroup": 10
},
{
"id": "mp-1186355",
"created_at": "2022-09-04T14:47:34.656524Z",
"structure_string": "Np1 Se3\n1.0\n-2.057252 2.057252 4.923091\n2.057252 -2.057252 4.923091\n2.057252 2.057252 -4.923091\nNp Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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{
"id": "mp-1176053",
"created_at": "2022-09-04T14:47:30.016675Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.937496 0.000000 0.000000\n0.422517 9.784249 0.000000\n0.197814 1.926623 10.010688\nLi Mn Co O\n9 2 5 16\ndirect\n0.996214 0.752687 0.864161 Li\n0.505751 0.499446 0.504705 Li\n0.002982 0.251525 0.124136 Li\n0.488461 0.991562 0.747510 Li\n0.502346 0.500650 0.996911 Li\n0.006541 0.252683 0.628382 Li\n0.505928 0.000991 0.250637 Li\n0.990988 0.746359 0.379852 Li\n0.513914 0.753829 0.631950 Li\n0.998139 0.000784 0.998111 Mn\n0.999153 0.993144 0.507187 Mn\n0.994888 0.498538 0.251147 Co\n0.504356 0.253570 0.871678 Co\n0.495261 0.749203 0.124742 Co\n0.003500 0.510230 0.742991 Co\n0.496289 0.248280 0.373657 Co\n0.458874 0.874887 0.943732 O\n0.999672 0.607430 0.580575 O\n0.495695 0.381301 0.192536 O\n0.000023 0.129335 0.821820 O\n0.988415 0.629598 0.074080 O\n0.470555 0.376252 0.695754 O\n0.977105 0.130545 0.326923 O\n0.515902 0.890758 0.443603 O\n0.532575 0.614121 0.808741 O\n0.015485 0.361793 0.426867 O\n0.539646 0.129229 0.054404 O\n0.003957 0.885060 0.673958 O\n0.003578 0.380677 0.917590 O\n0.479307 0.112100 0.553666 O\n0.011250 0.873603 0.178990 O\n0.503253 0.619831 0.309010 O\n",
"nsites": 32,
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"elements": [
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"chemical_system": "Co-Li-Mn-O",
"density": 4.172723120697835,
"density_atomic": 0.11121958540001702,
"volume": 287.7191088683478,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.33322582,
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"spacegroup": 1
},
{
"id": "mp-1266176",
"created_at": "2022-09-04T14:47:30.701902Z",
"structure_string": "Zn6 Si8 Ni4 O28\n1.0\n3.776011 8.323089 0.000000\n-3.776011 8.323089 0.000000\n0.000000 5.291845 8.120738\nZn Si Ni O\n6 8 4 28\ndirect\n0.072123 0.263514 0.105286 Zn\n0.736486 0.927877 0.394714 Zn\n0.263514 0.072123 0.605286 Zn\n0.381481 0.618519 0.750000 Zn\n0.927877 0.736486 0.894714 Zn\n0.618519 0.381481 0.250000 Zn\n0.536562 0.098885 0.706321 Si\n0.098885 0.536562 0.206321 Si\n0.527551 0.232348 0.099721 Si\n0.232348 0.527551 0.599721 Si\n0.901115 0.463438 0.793679 Si\n0.472449 0.767652 0.900279 Si\n0.767652 0.472449 0.400279 Si\n0.463438 0.901115 0.293679 Si\n0.785010 0.214990 0.750000 Ni\n0.214990 0.785010 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.841338 0.291835 0.332406 O\n0.975359 0.875481 0.417101 O\n0.459009 0.639134 0.091797 O\n0.875481 0.975359 0.917101 O\n0.240684 0.964958 0.314575 O\n0.052884 0.512291 0.621811 O\n0.639134 0.459008 0.591797 O\n0.035042 0.759316 0.185425 O\n0.947116 0.487709 0.378189 O\n0.633937 0.672583 0.270835 O\n0.024641 0.124519 0.582899 O\n0.759316 0.035042 0.685425 O\n0.487709 0.947116 0.878189 O\n0.291835 0.841338 0.832406 O\n0.672583 0.633937 0.770835 O\n0.964958 0.240684 0.814575 O\n0.907613 0.494273 0.941478 O\n0.366063 0.327417 0.729165 O\n0.505727 0.092387 0.558522 O\n0.327417 0.366063 0.229165 O\n0.512291 0.052884 0.121811 O\n0.124519 0.024641 0.082899 O\n0.494273 0.907613 0.441478 O\n0.540992 0.360866 0.908203 O\n0.092387 0.505727 0.058522 O\n0.360866 0.540991 0.408203 O\n0.708165 0.158662 0.167594 O\n0.158662 0.708165 0.667594 O\n",
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"formula_full": "Zn6 Si8 Ni4 O28",
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{
"id": "mp-1202500",
"created_at": "2022-09-04T14:47:39.681594Z",
"structure_string": "Nd4 H12 C4 S4 O28\n1.0\n7.026366 0.000000 0.000000\n0.000000 7.026366 0.000000\n0.000000 0.000000 11.929341\nNd H C S O\n4 12 4 4 28\ndirect\n0.115177 0.371740 0.246568 Nd\n0.884823 0.628260 0.746568 Nd\n0.371740 0.884823 0.496568 Nd\n0.628260 0.115177 0.996568 Nd\n0.031294 0.867644 0.207429 H\n0.968706 0.132356 0.707429 H\n0.867644 0.968706 0.457429 H\n0.132356 0.031294 0.957429 H\n0.368038 0.539826 0.056162 H\n0.631962 0.460174 0.556162 H\n0.539826 0.631962 0.306162 H\n0.460174 0.368038 0.806162 H\n0.154743 0.596353 0.024344 H\n0.845257 0.403647 0.524344 H\n0.596353 0.845257 0.274344 H\n0.403647 0.154743 0.774344 H\n0.116147 0.870002 0.285061 C\n0.883853 0.129998 0.785061 C\n0.870002 0.883853 0.535061 C\n0.129998 0.116147 0.035061 C\n0.612339 0.231222 0.303675 S\n0.387661 0.768778 0.803675 S\n0.231222 0.387661 0.553675 S\n0.768778 0.612339 0.053675 S\n0.167410 0.030365 0.326043 O\n0.832590 0.969635 0.826043 O\n0.030365 0.832590 0.576043 O\n0.969635 0.167410 0.076043 O\n0.103799 0.377588 0.454281 O\n0.896201 0.622412 0.954281 O\n0.377588 0.896201 0.704281 O\n0.622412 0.103799 0.204281 O\n0.567706 0.116753 0.403868 O\n0.432294 0.883247 0.903868 O\n0.116753 0.432294 0.653868 O\n0.883247 0.567706 0.153868 O\n0.797770 0.324755 0.322711 O\n0.202230 0.675245 0.822711 O\n0.324755 0.202230 0.572711 O\n0.675245 0.797770 0.072711 O\n0.460906 0.379162 0.286335 O\n0.539094 0.620838 0.786335 O\n0.379162 0.539094 0.536335 O\n0.620838 0.460906 0.036335 O\n0.157474 0.713960 0.332216 O\n0.842526 0.286040 0.832216 O\n0.713960 0.842526 0.582216 O\n0.286040 0.157474 0.082216 O\n0.240776 0.566270 0.086826 O\n0.759224 0.433730 0.586826 O\n0.566270 0.759224 0.336826 O\n0.433730 0.240776 0.836826 O\n",
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{
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"structure_string": "Ni4 As12 N4 F72\n1.0\n-0.000000 0.000000 9.528295\n10.535939 0.000000 -0.000000\n0.000000 14.093154 0.000000\nNi As N F\n4 12 4 72\ndirect\n0.000000 0.000000 -0.000000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.121577 0.022875 0.250000 As\n0.878423 0.977125 0.750000 As\n0.621577 0.477125 0.750000 As\n0.378423 0.522875 0.250000 As\n0.195103 0.296072 0.554433 As\n0.804897 0.703928 0.445567 As\n0.695103 0.203928 0.445567 As\n0.804897 0.703928 0.054433 As\n0.304897 0.796072 0.554433 As\n0.195103 0.296072 0.945567 As\n0.304897 0.796072 0.945567 As\n0.695103 0.203928 0.054433 As\n0.514969 0.923121 0.250000 N\n0.485031 0.076879 0.750000 N\n0.014969 0.576879 0.750000 N\n0.985031 0.423121 0.250000 N\n0.041826 0.172956 0.250000 F\n0.958174 0.827044 0.750000 F\n0.541826 0.327044 0.750000 F\n0.458174 0.672956 0.250000 F\n0.286387 0.097042 0.250000 F\n0.713613 0.902958 0.750000 F\n0.786387 0.402958 0.750000 F\n0.213613 0.597042 0.250000 F\n0.542400 0.449856 0.250000 F\n0.457600 0.550144 0.750000 F\n0.042400 0.050144 0.750000 F\n0.957600 0.949856 0.250000 F\n0.293738 0.217618 0.031739 F\n0.706262 0.782382 0.968261 F\n0.793738 0.282382 0.968261 F\n0.706262 0.782382 0.531739 F\n0.206262 0.717618 0.031739 F\n0.293738 0.217618 0.468261 F\n0.206262 0.717618 0.468261 F\n0.793738 0.282382 0.531739 F\n0.283034 0.212254 0.644410 F\n0.716966 0.787746 0.355590 F\n0.783034 0.287746 0.355590 F\n0.716966 0.787746 0.144410 F\n0.216966 0.712254 0.644410 F\n0.283034 0.212254 0.855590 F\n0.216966 0.712254 0.855590 F\n0.783034 0.287746 0.144410 F\n0.062285 0.170850 0.550250 F\n0.937715 0.829150 0.449750 F\n0.562285 0.329150 0.449750 F\n0.937715 0.829150 0.050250 F\n0.437715 0.670850 0.550250 F\n0.062285 0.170850 0.949750 F\n0.437715 0.670850 0.949750 F\n0.562285 0.329150 0.050250 F\n0.596259 0.126019 0.142052 F\n0.403741 0.873981 0.857948 F\n0.096259 0.373981 0.857948 F\n0.403741 0.873981 0.642052 F\n0.903741 0.626019 0.142052 F\n0.596259 0.126019 0.357948 F\n0.903741 0.626019 0.357948 F\n0.096259 0.373981 0.642052 F\n0.327844 0.421767 0.562649 F\n0.672156 0.578233 0.437351 F\n0.827844 0.078233 0.437351 F\n0.672156 0.578233 0.062649 F\n0.172156 0.921767 0.562649 F\n0.327844 0.421767 0.937351 F\n0.172156 0.921767 0.937351 F\n0.827844 0.078233 0.062649 F\n0.293137 0.376694 0.250000 F\n0.706863 0.623306 0.750000 F\n0.793137 0.123306 0.750000 F\n0.206863 0.876694 0.250000 F\n0.120094 0.023420 0.119989 F\n0.879906 0.976580 0.880011 F\n0.620094 0.476580 0.880011 F\n0.879906 0.976580 0.619989 F\n0.379906 0.523420 0.119989 F\n0.120094 0.023420 0.380011 F\n0.379906 0.523420 0.380011 F\n0.620094 0.476580 0.619989 F\n0.105989 0.380237 0.033624 F\n0.894011 0.619763 0.966376 F\n0.605989 0.119763 0.966376 F\n0.894011 0.619763 0.533624 F\n0.394011 0.880237 0.033624 F\n0.105989 0.380237 0.466376 F\n0.394011 0.880237 0.466376 F\n0.605989 0.119763 0.533624 F\n",
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{
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"structure_string": "Ba1 Sr1 Sm1 Fe1 O6\n1.0\n0.000000 -4.164453 -4.164453\n4.164453 0.000000 -4.164453\n4.164453 -4.164453 0.000000\nBa Sr Sm Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Fe\n0.771629 0.228371 0.228371 O\n0.228371 0.771629 0.771629 O\n0.771629 0.228371 0.771629 O\n0.228371 0.771629 0.228371 O\n0.771629 0.771629 0.228371 O\n0.228371 0.228371 0.771629 O\n",
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