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{
"id": "mp-764415",
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"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.953228 0.000000 0.000000\n0.000000 9.903395 0.000000\n0.000000 0.015103 14.591996\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.500000 0.780666 0.148336 Mn\n0.000000 0.717114 0.646485 Mn\n0.000000 0.716485 0.313795 Mn\n0.500000 0.280532 0.018664 Mn\n0.500000 0.778348 0.819572 Fe\n0.500000 0.776602 0.488284 Fe\n0.000000 0.726862 0.986986 Fe\n0.500000 0.273577 0.345084 Fe\n0.500000 0.281339 0.684455 Co\n0.000000 0.213393 0.852788 Co\n0.000000 0.229781 0.178049 Co\n0.000000 0.218982 0.518626 Co\n0.000000 0.903415 0.804009 P\n0.000000 0.900933 0.472219 P\n0.000000 0.904528 0.139624 P\n0.500000 0.599368 0.973517 P\n0.500000 0.595847 0.639143 P\n0.500000 0.597882 0.305293 P\n0.000000 0.401821 0.692889 P\n0.000000 0.400848 0.025922 P\n0.000000 0.399858 0.363224 P\n0.500000 0.097874 0.858588 P\n0.500000 0.098178 0.529671 P\n0.500000 0.098630 0.193937 P\n0.500000 0.949314 0.885837 O\n0.500000 0.948765 0.554311 O\n0.500000 0.946074 0.214873 O\n0.000000 0.883822 0.908567 O\n0.000000 0.881271 0.577627 O\n0.000000 0.881842 0.243483 O\n0.204863 0.830157 0.758424 O\n0.795137 0.830157 0.758424 O\n0.204846 0.828921 0.426119 O\n0.795154 0.828921 0.426119 O\n0.198462 0.829812 0.088913 O\n0.801538 0.829812 0.088913 O\n0.701481 0.672623 0.925144 O\n0.298519 0.672623 0.925144 O\n0.698793 0.671309 0.589340 O\n0.301207 0.671309 0.589340 O\n0.701534 0.671427 0.256459 O\n0.298466 0.671427 0.256459 O\n0.500000 0.617652 0.742418 O\n0.500000 0.619257 0.408897 O\n0.500000 0.617892 0.078265 O\n0.000000 0.552767 0.718468 O\n0.000000 0.551284 0.048731 O\n0.000000 0.552091 0.383896 O\n0.500000 0.447513 0.951993 O\n0.500000 0.446751 0.282571 O\n0.500000 0.445559 0.614117 O\n0.000000 0.380248 0.922524 O\n0.000000 0.385362 0.588808 O\n0.000000 0.376848 0.257849 O\n0.204626 0.328650 0.740864 O\n0.795374 0.328650 0.740864 O\n0.203375 0.327952 0.409908 O\n0.796625 0.327952 0.409908 O\n0.199618 0.326319 0.077308 O\n0.800382 0.326319 0.077308 O\n0.703833 0.173624 0.577378 O\n0.296167 0.173624 0.577378 O\n0.702892 0.174036 0.905918 O\n0.297108 0.174036 0.905918 O\n0.700902 0.169871 0.243454 O\n0.299098 0.169871 0.243454 O\n0.500000 0.114655 0.754063 O\n0.500000 0.118912 0.426306 O\n0.500000 0.116908 0.088697 O\n0.000000 0.054421 0.779384 O\n0.000000 0.052716 0.450899 O\n0.000000 0.056494 0.119343 O\n",
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"formula_full": "Mn4 Fe4 Co4 P12 O48",
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{
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"structure_string": "Cu1 Bi12 Ir3\n1.0\n4.242423 0.000000 0.000000\n0.000000 9.126948 0.000000\n0.000000 0.054610 11.685327\nCu Bi Ir\n1 12 3\ndirect\n0.500000 0.596030 0.977416 Cu\n0.500000 0.795548 0.613080 Bi\n0.500000 0.287918 0.887699 Bi\n0.000000 0.206734 0.389450 Bi\n0.000000 0.696355 0.114136 Bi\n0.500000 0.893241 0.909363 Bi\n0.500000 0.392249 0.597705 Bi\n0.000000 0.117825 0.090175 Bi\n0.000000 0.611309 0.403997 Bi\n0.500000 0.907022 0.320118 Bi\n0.500000 0.398642 0.181284 Bi\n0.000000 0.093082 0.679980 Bi\n0.000000 0.589598 0.818128 Bi\n0.500000 0.100439 0.521626 Ir\n0.000000 0.413375 0.017890 Ir\n0.000000 0.900634 0.477953 Ir\n",
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{
"id": "mp-1222864",
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"structure_string": "La1 Pr3 Ga4 O12\n1.0\n7.859511 0.000000 0.000000\n0.000000 5.538512 0.000000\n0.000000 0.002281 5.570123\nLa Pr Ga O\n1 3 4 12\ndirect\n0.500000 0.492098 0.531320 La\n0.500000 0.009332 0.036676 Pr\n0.000000 0.509614 0.462312 Pr\n0.000000 0.991321 0.963007 Pr\n0.249358 0.000110 0.500438 Ga\n0.750398 0.499984 0.999055 Ga\n0.750642 0.000110 0.500438 Ga\n0.249602 0.499984 0.999055 Ga\n0.500000 0.579173 0.985582 O\n0.500000 0.924527 0.483167 O\n0.000000 0.421250 0.017267 O\n0.000000 0.079627 0.517107 O\n0.291278 0.213773 0.786960 O\n0.708631 0.283165 0.284187 O\n0.792636 0.783584 0.215774 O\n0.206320 0.715913 0.715367 O\n0.207364 0.783584 0.215774 O\n0.793680 0.715913 0.715367 O\n0.708722 0.213773 0.786960 O\n0.291369 0.283165 0.284187 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.884529 0.000000 0.000000\n0.000000 8.406600 0.000000\n0.000000 0.064767 11.820084\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.749413 0.880713 Li\n0.500000 0.252277 0.628231 Li\n0.500000 0.748486 0.373629 Li\n0.000000 0.509290 0.004093 Li\n0.000000 0.997108 0.751691 Li\n0.000000 0.504673 0.499702 Li\n0.500000 0.253908 0.122082 Li\n0.000000 0.985805 0.244579 Li\n0.500000 0.749659 0.121542 Li\n0.000000 0.990301 0.002082 Mn\n0.500000 0.253694 0.374264 Mn\n0.000000 0.500905 0.751303 Co\n0.000000 0.997448 0.500932 Co\n0.000000 0.527928 0.242498 Co\n0.500000 0.251293 0.875486 Co\n0.500000 0.746463 0.623800 Co\n0.500000 0.004245 0.887245 O\n0.500000 0.503577 0.633743 O\n0.500000 0.016218 0.390222 O\n0.000000 0.772446 0.999445 O\n0.000000 0.252597 0.754507 O\n0.000000 0.750655 0.504978 O\n0.500000 0.494813 0.133105 O\n0.000000 0.241822 0.265941 O\n0.500000 0.493941 0.867816 O\n0.500000 0.995421 0.610771 O\n0.500000 0.477956 0.366349 O\n0.000000 0.233297 0.994207 O\n0.000000 0.746682 0.741987 O\n0.000000 0.253654 0.486008 O\n0.500000 0.002860 0.111911 O\n0.000000 0.741168 0.255139 O\n",
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{
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"structure_string": "Ba1 Sr1 Nd1 Tl1 Cu2 O7\n1.0\n3.888195 0.000000 0.000000\n0.000000 3.917983 0.000000\n0.000000 0.040074 12.627548\nBa Sr Nd Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484245 0.797747 Ba\n0.500000 0.483370 0.207451 Sr\n0.500000 0.496592 0.495378 Nd\n0.000000 0.913817 0.007995 Tl\n0.000000 0.994559 0.631708 Cu\n0.000000 0.995722 0.354422 Cu\n0.500000 0.994790 0.617054 O\n0.000000 0.494681 0.617815 O\n0.500000 0.996399 0.372786 O\n0.000000 0.495199 0.371446 O\n0.000000 0.994043 0.839104 O\n0.000000 0.005687 0.175142 O\n0.500000 0.569896 0.011953 O\n",
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{
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"structure_string": "Mn1 Sb3 P4 O16\n1.0\n6.702514 0.000000 0.000000\n0.000000 4.990134 0.000000\n0.000000 0.234918 10.294031\nMn Sb P O\n1 3 4 16\ndirect\n0.500000 0.930559 0.720488 Mn\n0.000000 0.061051 0.281835 Sb\n0.000000 0.444264 0.786321 Sb\n0.500000 0.545026 0.216163 Sb\n0.500000 0.100774 0.409487 P\n0.500000 0.383630 0.895774 P\n0.000000 0.633845 0.090553 P\n0.000000 0.884612 0.604231 P\n0.500000 0.161290 0.552880 O\n0.322072 0.247262 0.332492 O\n0.677928 0.247262 0.332492 O\n0.000000 0.192910 0.615877 O\n0.000000 0.328188 0.098654 O\n0.317159 0.253495 0.822332 O\n0.682841 0.253495 0.822332 O\n0.500000 0.293132 0.040768 O\n0.000000 0.730365 0.947136 O\n0.821619 0.762499 0.169716 O\n0.178381 0.762499 0.169716 O\n0.500000 0.687306 0.881250 O\n0.500000 0.797577 0.388686 O\n0.820501 0.744923 0.680005 O\n0.179499 0.744923 0.680005 O\n0.000000 0.809113 0.460803 O\n",
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{
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"structure_string": "B4 C6 N12\n1.0\n-0.001104 0.000188 8.882480\n4.318767 -0.042617 -0.009928\n-0.060617 8.925029 0.010392\nB C N\n4 6 12\ndirect\n0.218438 0.603912 0.500511 B\n0.788481 0.403806 0.499665 B\n0.281799 0.095915 0.998854 B\n0.711287 0.896258 0.001068 B\n0.498779 0.001461 0.856322 C\n0.003977 0.499104 0.643771 C\n0.494350 0.990415 0.143662 C\n0.503436 0.504242 0.499923 C\n0.996466 0.996269 0.999954 C\n0.002962 0.508351 0.356399 C\n0.872835 0.412482 0.358034 N\n0.368619 0.097259 0.858716 N\n0.628731 0.906085 0.858681 N\n0.624418 0.894738 0.141293 N\n0.629660 0.398996 0.500377 N\n0.364403 0.086166 0.141196 N\n0.134145 0.594648 0.642060 N\n0.870198 0.891570 0.003862 N\n0.123007 0.101240 0.996026 N\n0.377337 0.609326 0.499431 N\n0.873546 0.403471 0.640673 N\n0.133126 0.604288 0.359521 N\n",
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{
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{
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"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.764671 0.000000 0.000000\n0.000000 5.752832 0.000000\n0.000000 0.002604 5.855201\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.500000 0.120524 0.790423 H\n0.344072 0.186748 0.047387 H\n0.655928 0.186748 0.047387 H\n0.354316 0.770339 0.978538 H\n0.645684 0.770339 0.978538 H\n0.500000 0.829043 0.216412 H\n0.000000 0.526012 0.483874 Pb\n0.500000 0.105732 0.976848 C\n0.500000 0.855068 0.040731 N\n0.000000 0.572109 0.975558 Cl\n0.500000 0.570808 0.520036 Cl\n0.000000 0.028174 0.439660 Cl\n",
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},
{
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"structure_string": "K4 Ho2 Mg1 Nb10 O30\n1.0\n0.000000 0.000000 3.970240\n12.900859 0.103737 0.000000\n0.102247 12.931027 0.000000\nK Ho Mg Nb O\n4 2 1 10 30\ndirect\n0.500000 0.178639 0.663047 K\n0.500000 0.838666 0.300116 K\n0.500000 0.324563 0.154628 K\n0.500000 0.654584 0.819788 K\n0.500000 0.024359 0.971972 Ho\n0.500000 0.465932 0.475074 Ho\n0.500000 0.873506 0.607129 Mg\n-0.000000 0.009972 0.493048 Nb\n0.000000 0.499075 0.991698 Nb\n-0.000000 0.058138 0.196020 Nb\n0.000000 0.925768 0.792836 Nb\n-0.000000 0.783109 0.068917 Nb\n-0.000000 0.429309 0.700316 Nb\n-0.000000 0.222094 0.913026 Nb\n0.000000 0.570500 0.278081 Nb\n-0.000000 0.696553 0.572445 Nb\n0.000000 0.277438 0.402792 Nb\n0.500000 0.069129 0.186767 O\n0.500000 0.934855 0.809290 O\n0.500000 0.792361 0.070774 O\n0.500000 0.428028 0.675701 O\n0.500000 0.193284 0.917826 O\n0.500000 0.568198 0.319517 O\n0.500000 0.719503 0.587551 O\n0.500000 0.299813 0.427038 O\n-0.000000 0.706462 0.214943 O\n-0.000000 0.290909 0.778465 O\n-0.000000 0.795556 0.724730 O\n-0.000000 0.211597 0.276621 O\n0.500000 0.995635 0.509744 O\n0.500000 0.496311 0.003127 O\n0.000000 0.113069 0.050647 O\n0.000000 0.892356 0.954146 O\n0.000000 0.917377 0.161630 O\n-0.000000 0.394244 0.549420 O\n-0.000000 0.070572 0.863049 O\n-0.000000 0.610417 0.456262 O\n0.000000 0.582361 0.668118 O\n-0.000000 0.427031 0.358966 O\n-0.000000 0.006019 0.347471 O\n-0.000000 0.996912 0.659285 O\n0.000000 0.655601 0.992362 O\n-0.000000 0.490422 0.845639 O\n-0.000000 0.336380 0.003755 O\n-0.000000 0.497199 0.156967 O\n-0.000000 0.847959 0.519251 O\n-0.000000 0.161568 0.504800 O\n",
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"formula_full": "K4 Ho2 Mg1 Nb10 O30",
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"updated_at": "2021-11-28T01:36:25.041000Z",
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},
{
"id": "mp-937591",
"created_at": "2022-09-04T14:44:04.671670Z",
"structure_string": "Li14 Mn2 As8\n1.0\n5.979637 5.983078 0.000000\n-5.979637 5.983078 0.000000\n0.000000 0.030873 6.034016\nLi Mn As\n14 2 8\ndirect\n0.253656 0.248681 0.187671 Li\n0.733339 0.752561 0.821842 Li\n0.010586 0.989414 0.250000 Li\n0.487002 0.512998 0.250000 Li\n0.250181 0.749819 0.250000 Li\n0.013125 0.509544 0.249188 Li\n0.490456 0.986875 0.250812 Li\n0.248681 0.253656 0.687671 Li\n0.751319 0.746344 0.312329 Li\n0.986875 0.490456 0.750812 Li\n0.749819 0.250181 0.750000 Li\n0.509544 0.013125 0.749188 Li\n0.989414 0.010586 0.750000 Li\n0.512998 0.487002 0.750000 Li\n0.747959 0.252041 0.250000 Mn\n0.252041 0.747959 0.750000 Mn\n0.749085 0.016043 0.037116 As\n0.250915 0.983957 0.962884 As\n0.016043 0.749085 0.537116 As\n0.983957 0.250915 0.462884 As\n0.512940 0.250327 0.463730 As\n0.487060 0.749673 0.536270 As\n0.749673 0.487060 0.036270 As\n0.250327 0.512940 0.963730 As\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "As-Li-Mn",
"density": 3.101530138953686,
"density_atomic": 0.05558726461630906,
"volume": 431.75357099616133,
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"formula_full": "Li14 Mn2 As8",
"formula_reduced": "Li7MnAs4",
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},
{
"id": "mp-1247715",
"created_at": "2022-09-04T14:44:05.339356Z",
"structure_string": "Ca16 Mn12 Cr4 O48\n1.0\n0.000001 0.000000 5.339183\n10.831520 0.000000 0.000001\n0.000000 15.152633 0.000000\nCa Mn Cr O\n16 12 4 48\ndirect\n0.991373 0.021171 0.125000 Ca\n0.991507 0.022301 0.625000 Ca\n0.991043 0.522979 0.125000 Ca\n0.991365 0.522198 0.625000 Ca\n0.008688 0.478313 0.375053 Ca\n0.008688 0.478313 0.874947 Ca\n0.008542 0.977634 0.375365 Ca\n0.008542 0.977634 0.874635 Ca\n0.491566 0.228368 0.375506 Ca\n0.491566 0.228368 0.874494 Ca\n0.491197 0.727318 0.374898 Ca\n0.491197 0.727318 0.875102 Ca\n0.508709 0.272423 0.125000 Ca\n0.508550 0.272118 0.625000 Ca\n0.508816 0.771199 0.125000 Ca\n0.508576 0.772361 0.625000 Ca\n0.500235 0.000095 0.500136 Mn\n0.500769 0.500064 0.000141 Mn\n0.500147 0.500044 0.499961 Mn\n0.999490 0.250136 0.500108 Mn\n0.000495 0.749900 0.999984 Mn\n0.000067 0.749957 0.499995 Mn\n0.999490 0.250136 0.749892 Mn\n0.000495 0.749900 0.250016 Mn\n0.000067 0.749957 0.750005 Mn\n0.500235 0.000095 0.749864 Mn\n0.500769 0.500064 0.249859 Mn\n0.500147 0.500044 0.750039 Mn\n0.497612 0.999500 0.999645 Cr\n0.999212 0.250144 0.999958 Cr\n0.999212 0.250144 0.250042 Cr\n0.497612 0.999500 0.250355 Cr\n0.207751 0.104016 0.269596 O\n0.206017 0.103936 0.770485 O\n0.205876 0.603530 0.270267 O\n0.205982 0.603925 0.770158 O\n0.794053 0.396554 0.230003 O\n0.793862 0.396167 0.729789 O\n0.793367 0.895839 0.229595 O\n0.794068 0.896059 0.729909 O\n0.707805 0.145788 0.230107 O\n0.706056 0.146163 0.729844 O\n0.705783 0.646472 0.229781 O\n0.705997 0.646074 0.729814 O\n0.293644 0.354111 0.270244 O\n0.293804 0.353869 0.770331 O\n0.293833 0.853350 0.269836 O\n0.294141 0.853996 0.770328 O\n0.293804 0.353869 0.479668 O\n0.293644 0.354111 0.979755 O\n0.294141 0.853997 0.479671 O\n0.293833 0.853350 0.980163 O\n0.707805 0.145788 0.019892 O\n0.706056 0.146163 0.520155 O\n0.705783 0.646471 0.020218 O\n0.705997 0.646073 0.520185 O\n0.794053 0.396554 0.019996 O\n0.793862 0.396167 0.520210 O\n0.793367 0.895838 0.020404 O\n0.794068 0.896059 0.520090 O\n0.206017 0.103936 0.479514 O\n0.207751 0.104016 0.980403 O\n0.205982 0.603925 0.479841 O\n0.205876 0.603530 0.979732 O\n0.577447 0.009728 0.374830 O\n0.577447 0.009729 0.875170 O\n0.578508 0.509447 0.375044 O\n0.578508 0.509447 0.874956 O\n0.421535 0.490132 0.125000 O\n0.421912 0.490487 0.625000 O\n0.423728 0.990879 0.125000 O\n0.421882 0.990552 0.625000 O\n0.075733 0.240295 0.125000 O\n0.078165 0.240591 0.625000 O\n0.078983 0.740589 0.125000 O\n0.078089 0.740476 0.625000 O\n0.922233 0.259401 0.374890 O\n0.922233 0.259402 0.875110 O\n0.921771 0.759721 0.375030 O\n0.921771 0.759721 0.874970 O\n",
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"density": 4.313768459164353,
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"volume": 876.2990020933997,
"volume_molar": 6.5964949230674845,
"formula_full": "Ca16 Mn12 Cr4 O48",
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}
]
}