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{
"id": "mp-1177579",
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.707935 0.000000 0.000000\n0.030592 8.806555 0.000000\n0.228053 0.041143 12.198060\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.076319 0.904292 0.302382 Li\n0.078463 0.295729 0.241365 Li\n0.210955 0.228102 0.821329 Li\n0.290712 0.726972 0.677285 Li\n0.420438 0.796067 0.257921 Li\n0.423209 0.405677 0.197527 Li\n0.579736 0.594305 0.802741 Li\n0.581264 0.204854 0.740401 Li\n0.709992 0.274247 0.322987 Li\n0.788635 0.772684 0.176990 Li\n0.915662 0.702387 0.759931 Li\n0.921727 0.097137 0.698219 Li\n0.252886 0.042929 0.610199 Mn\n0.746559 0.957748 0.389424 Mn\n0.752855 0.457506 0.110353 Mn\n0.754084 0.533920 0.605604 Mn\n0.245904 0.468512 0.389563 V\n0.247132 0.541774 0.888529 V\n0.254049 0.969115 0.109715 V\n0.746236 0.031605 0.890821 V\n0.036623 0.748956 0.506046 P\n0.104120 0.612399 0.147526 P\n0.107453 0.901590 0.849167 P\n0.394195 0.111247 0.354477 P\n0.398338 0.404213 0.649054 P\n0.460924 0.252955 0.993289 P\n0.538630 0.750074 0.005072 P\n0.604499 0.596992 0.345116 P\n0.606436 0.887592 0.644918 P\n0.893070 0.096813 0.152007 P\n0.893887 0.388085 0.857613 P\n0.960122 0.251618 0.494904 P\n0.049529 0.136145 0.567310 O\n0.065852 0.327778 0.407214 O\n0.068815 0.405992 0.834916 O\n0.072337 0.100344 0.153864 O\n0.112046 0.639697 0.422873 O\n0.146912 0.586412 0.027004 O\n0.148591 0.777649 0.181317 O\n0.154400 0.025208 0.760266 O\n0.157831 0.740132 0.812075 O\n0.162050 0.828023 0.571314 O\n0.171821 0.949800 0.957477 O\n0.192074 0.491449 0.217286 O\n0.306360 0.991535 0.285218 O\n0.331428 0.449471 0.540349 O\n0.333103 0.335425 0.929554 O\n0.349854 0.244510 0.690280 O\n0.351255 0.276502 0.319446 O\n0.352284 0.527692 0.736519 O\n0.356751 0.088558 0.476902 O\n0.383699 0.142032 0.075232 O\n0.425138 0.601384 0.343471 O\n0.430682 0.905118 0.665953 O\n0.433625 0.828027 0.092715 O\n0.449371 0.637231 0.933474 O\n0.549467 0.365298 0.065562 O\n0.564426 0.174444 0.905713 O\n0.569966 0.093051 0.333584 O\n0.578823 0.398413 0.650981 O\n0.613137 0.861564 0.921827 O\n0.642973 0.910036 0.522455 O\n0.649206 0.472473 0.256495 O\n0.650605 0.721859 0.679695 O\n0.652578 0.757300 0.306318 O\n0.667186 0.670844 0.068068 O\n0.671292 0.546942 0.451999 O\n0.694150 0.007393 0.714373 O\n0.803765 0.510064 0.793220 O\n0.827163 0.049358 0.043748 O\n0.832483 0.172520 0.431950 O\n0.844386 0.256133 0.192195 O\n0.848106 0.971989 0.240606 O\n0.850834 0.222808 0.821583 O\n0.861948 0.404483 0.981683 O\n0.889823 0.362053 0.580671 O\n0.928452 0.897634 0.845957 O\n0.929162 0.595376 0.168397 O\n0.931877 0.669982 0.594366 O\n0.947272 0.863773 0.434051 O\n",
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"volume": 935.431511267368,
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"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -609.63115493,
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"updated_at": "2021-11-28T01:37:29.344000Z",
"spacegroup": 1
},
{
"id": "mp-1208991",
"created_at": "2022-09-04T14:46:14.628520Z",
"structure_string": "Sc6 V4 Si6\n1.0\n3.824921 -6.624958 0.000000\n3.824921 6.624958 0.000000\n0.000000 0.000000 5.175554\nSc V Si\n6 4 6\ndirect\n0.246097 0.000000 0.750000 Sc\n0.753903 0.000000 0.250000 Sc\n0.000000 0.246097 0.750000 Sc\n0.000000 0.753903 0.250000 Sc\n0.753903 0.753903 0.750000 Sc\n0.246097 0.246097 0.250000 Sc\n0.333333 0.666667 0.500000 V\n0.666667 0.333333 0.500000 V\n0.666667 0.333333 0.000000 V\n0.333333 0.666667 0.000000 V\n0.594631 0.000000 0.750000 Si\n0.405369 0.000000 0.250000 Si\n0.000000 0.594631 0.750000 Si\n0.000000 0.405369 0.250000 Si\n0.405369 0.405369 0.750000 Si\n0.594631 0.594631 0.250000 Si\n",
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"formula_full": "Sc6 V4 Si6",
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"spacegroup": 193
},
{
"id": "mp-542153",
"created_at": "2022-09-04T14:46:14.940816Z",
"structure_string": "Co12 B4 O20\n1.0\n2.992554 0.000000 0.000000\n0.000000 9.367874 0.000000\n0.000000 0.000000 12.043752\nCo B O\n12 4 20\ndirect\n0.500000 0.757620 0.387728 Co\n0.500000 0.242380 0.612272 Co\n0.500000 0.257620 0.112272 Co\n0.500000 0.742380 0.887728 Co\n0.000000 0.003596 0.222949 Co\n0.000000 0.996404 0.777051 Co\n0.000000 0.503596 0.277051 Co\n0.000000 0.496404 0.722949 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.735580 0.138898 B\n0.500000 0.264420 0.861102 B\n0.500000 0.235580 0.361102 B\n0.500000 0.764420 0.638898 B\n0.500000 0.881676 0.141112 O\n0.500000 0.118324 0.858888 O\n0.500000 0.381676 0.358888 O\n0.500000 0.618324 0.641112 O\n0.500000 0.842289 0.539766 O\n0.500000 0.157711 0.460234 O\n0.500000 0.342289 0.960234 O\n0.500000 0.657711 0.039766 O\n0.500000 0.661274 0.238956 O\n0.500000 0.338726 0.761044 O\n0.500000 0.161274 0.261044 O\n0.500000 0.838726 0.738956 O\n0.000000 0.624463 0.419986 O\n0.000000 0.375537 0.580014 O\n0.000000 0.124463 0.080014 O\n0.000000 0.875537 0.919986 O\n0.000000 0.884029 0.357340 O\n0.000000 0.115971 0.642660 O\n0.000000 0.384029 0.142660 O\n0.000000 0.615971 0.857340 O\n",
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"density": 5.264567117356927,
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"volume": 337.63296355053575,
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"formula_full": "Co12 B4 O20",
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"spacegroup": 55
},
{
"id": "mp-1174268",
"created_at": "2022-09-04T14:46:14.943946Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.907058 0.000000 0.000000\n-0.034890 5.143219 0.000000\n-1.314848 -0.972117 12.065853\nLi Mn Co O\n6 2 2 10\ndirect\n0.894402 0.308519 0.797713 Li\n0.324999 0.092983 0.610492 Li\n0.707206 0.907797 0.404793 Li\n0.091891 0.698289 0.194531 Li\n0.485534 0.498829 0.992565 Li\n0.408939 0.791323 0.801585 Li\n0.990507 0.984747 0.993652 Mn\n0.199580 0.411033 0.400813 Mn\n0.814972 0.617788 0.615207 Co\n0.595406 0.199971 0.197449 Co\n0.455145 0.127661 0.912311 O\n0.857804 0.928003 0.690440 O\n0.250374 0.720515 0.496542 O\n0.656721 0.539991 0.308079 O\n0.035226 0.323204 0.101059 O\n0.353551 0.446432 0.691367 O\n0.738366 0.279828 0.486560 O\n0.154303 0.083333 0.301761 O\n0.534347 0.866378 0.093740 O\n0.950730 0.673377 0.909341 O\n",
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"formula_full": "Li6 Mn2 Co2 O10",
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{
"id": "mp-770663",
"created_at": "2022-09-04T14:46:14.946173Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n4.800631 0.000000 0.000000\n0.000000 5.358305 0.000000\n0.000000 0.000000 5.814635\nLi Fe B O\n4 2 2 8\ndirect\n0.993389 0.336385 0.752587 Li\n0.493389 0.663615 0.747413 Li\n0.993389 0.336385 0.247413 Li\n0.493389 0.663615 0.252587 Li\n0.996114 0.858118 0.500000 Fe\n0.496114 0.141882 0.000000 Fe\n0.502401 0.172240 0.500000 B\n0.002401 0.827760 0.000000 B\n0.812340 0.168236 0.500000 O\n0.393305 0.908362 0.500000 O\n0.904528 0.693793 0.787130 O\n0.404528 0.306207 0.712870 O\n0.893305 0.091638 0.000000 O\n0.312340 0.831764 0.000000 O\n0.404528 0.306207 0.287130 O\n0.904528 0.693793 0.212870 O\n",
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{
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"structure_string": "Cd5 I10\n1.0\n36.362431 -2.180283 0.000000\n36.362431 2.180283 0.000000\n36.231702 0.000000 3.774098\nCd I\n5 10\ndirect\n0.683339 0.683339 0.683339 Cd\n0.883354 0.883354 0.883354 Cd\n0.283315 0.283315 0.283315 Cd\n0.149986 0.149986 0.149986 Cd\n0.750001 0.750001 0.750001 Cd\n0.365761 0.365761 0.365761 I\n0.432424 0.432424 0.432424 I\n0.800901 0.800901 0.800901 I\n0.200920 0.200920 0.200920 I\n0.632421 0.632421 0.632421 I\n0.565774 0.565774 0.565774 I\n0.000909 0.000909 0.000909 I\n0.499087 0.499087 0.499087 I\n0.934230 0.934230 0.934230 I\n0.067577 0.067577 0.067577 I\n",
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{
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"structure_string": "Ba8 Pb4\n1.0\n5.802975 0.000000 0.000000\n0.000000 8.802464 0.000000\n0.000000 0.000000 10.827057\nBa Pb\n8 4\ndirect\n0.250000 0.018751 0.317059 Ba\n0.750000 0.981249 0.682941 Ba\n0.250000 0.518751 0.182941 Ba\n0.750000 0.481249 0.817059 Ba\n0.750000 0.339986 0.420896 Ba\n0.250000 0.660014 0.579104 Ba\n0.750000 0.839986 0.079104 Ba\n0.250000 0.160014 0.920896 Ba\n0.250000 0.247176 0.601511 Pb\n0.750000 0.752824 0.398489 Pb\n0.250000 0.747176 0.898489 Pb\n0.750000 0.252824 0.101511 Pb\n",
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{
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"structure_string": "Ba8 Ga8 S20\n1.0\n7.525682 7.827525 0.000000\n-7.525682 7.827525 0.000000\n0.000000 2.286001 8.337260\nBa Ga S\n8 8 20\ndirect\n0.018969 0.277563 0.610558 Ba\n0.722437 0.981031 0.889442 Ba\n0.981031 0.722437 0.389442 Ba\n0.277563 0.018969 0.110558 Ba\n0.432488 0.268338 0.605240 Ba\n0.731662 0.567512 0.894760 Ba\n0.567512 0.731662 0.394760 Ba\n0.268338 0.432488 0.105240 Ba\n0.232033 0.622820 0.615553 Ga\n0.377180 0.767967 0.884447 Ga\n0.767967 0.377180 0.384447 Ga\n0.622820 0.232033 0.115553 Ga\n0.227703 0.976490 0.587298 Ga\n0.023510 0.772297 0.912702 Ga\n0.772297 0.023510 0.412702 Ga\n0.976490 0.227703 0.087298 Ga\n0.967425 0.032575 0.250000 S\n0.032575 0.967425 0.750000 S\n0.034050 0.613580 0.765131 S\n0.386420 0.965950 0.734869 S\n0.965950 0.386420 0.234869 S\n0.613580 0.034050 0.265131 S\n0.242053 0.477437 0.462595 S\n0.522563 0.757947 0.037405 S\n0.757947 0.522563 0.537405 S\n0.477437 0.242053 0.962595 S\n0.838598 0.746030 0.087636 S\n0.253970 0.161402 0.412364 S\n0.161402 0.253970 0.912364 S\n0.746030 0.838598 0.587636 S\n0.261481 0.816146 0.441635 S\n0.183854 0.738519 0.058365 S\n0.399590 0.600410 0.750000 S\n0.600410 0.399590 0.250000 S\n0.816146 0.261481 0.941635 S\n0.738519 0.183854 0.558365 S\n",
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{
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"structure_string": "Ho4 Re8\n1.0\n2.716846 -4.705716 0.000000\n2.716846 4.705716 0.000000\n0.000000 0.000000 8.831295\nHo Re\n4 8\ndirect\n0.333333 0.666667 0.437171 Ho\n0.666667 0.333333 0.562829 Ho\n0.666667 0.333333 0.937171 Ho\n0.333333 0.666667 0.062829 Ho\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.828427 0.171573 0.250000 Re\n0.828427 0.656855 0.250000 Re\n0.343145 0.171573 0.250000 Re\n0.171573 0.828427 0.750000 Re\n0.171573 0.343145 0.750000 Re\n0.656855 0.828427 0.750000 Re\n",
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