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{
"id": "mp-37276",
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"structure_string": "Fe2 Ni4 S8\n1.0\n-3.297937 3.326967 4.691081\n3.297937 -3.326967 4.691081\n3.297937 3.326967 -4.691081\nFe Ni S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.123627 0.373627 0.750000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.876373 0.626373 0.250000 Ni\n0.260784 0.774128 0.013344 S\n0.260784 0.247440 0.486656 S\n0.265688 0.244577 0.021111 S\n0.723466 0.244577 0.478889 S\n0.276534 0.755423 0.521111 S\n0.734312 0.755423 0.978889 S\n0.739216 0.752560 0.513344 S\n0.739216 0.225872 0.986656 S\n",
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{
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"structure_string": "K1 Hf1 Mg30 O31\n1.0\n8.614160 0.000000 0.000000\n0.000000 8.644604 0.000000\n0.000000 0.000000 8.646156\nK Hf Mg O\n1 1 30 31\ndirect\n0.000262 0.000000 0.000000 K\n0.017202 0.000000 0.500000 Hf\n0.999550 0.500000 0.000000 Mg\n0.997239 0.500000 0.500000 Mg\n0.500889 0.000000 0.000000 Mg\n0.500625 0.000000 0.500000 Mg\n0.500323 0.500000 0.000000 Mg\n0.500922 0.500000 0.500000 Mg\n0.999628 0.258909 0.245466 Mg\n0.999628 0.258909 0.754534 Mg\n0.999628 0.741091 0.245466 Mg\n0.999628 0.741091 0.754534 Mg\n0.500005 0.251660 0.249078 Mg\n0.500005 0.251660 0.750922 Mg\n0.500005 0.748340 0.249078 Mg\n0.500005 0.748340 0.750922 Mg\n0.259543 0.000000 0.242765 Mg\n0.259543 0.000000 0.757235 Mg\n0.251365 0.500000 0.247679 Mg\n0.251365 0.500000 0.752321 Mg\n0.743249 0.000000 0.247557 Mg\n0.743249 0.000000 0.752443 Mg\n0.748270 0.500000 0.249185 Mg\n0.748270 0.500000 0.750815 Mg\n0.252675 0.254047 0.000000 Mg\n0.252880 0.256847 0.500000 Mg\n0.252675 0.745953 0.000000 Mg\n0.252880 0.743153 0.500000 Mg\n0.747367 0.252189 0.000000 Mg\n0.747000 0.252235 0.500000 Mg\n0.747367 0.747811 0.000000 Mg\n0.747000 0.747765 0.500000 Mg\n0.274716 0.000000 0.000000 O\n0.254578 0.500000 0.000000 O\n0.250213 0.500000 0.500000 O\n0.726288 0.000000 0.000000 O\n0.748813 0.000000 0.500000 O\n0.745290 0.500000 0.000000 O\n0.747318 0.500000 0.500000 O\n0.249603 0.252424 0.246683 O\n0.249603 0.252424 0.753317 O\n0.249603 0.747576 0.246683 O\n0.249603 0.747576 0.753317 O\n0.750228 0.249234 0.249555 O\n0.750228 0.249234 0.750445 O\n0.750228 0.750766 0.249555 O\n0.750228 0.750766 0.750445 O\n0.998392 0.000000 0.269676 O\n0.998392 0.000000 0.730324 O\n0.999345 0.500000 0.255303 O\n0.999345 0.500000 0.744697 O\n0.500076 0.000000 0.255924 O\n0.500076 0.000000 0.744076 O\n0.500291 0.500000 0.252002 O\n0.500291 0.500000 0.747998 O\n0.999249 0.274177 0.000000 O\n0.993297 0.256197 0.500000 O\n0.999249 0.725823 0.000000 O\n0.993297 0.743803 0.500000 O\n0.500425 0.254468 0.000000 O\n0.500532 0.251537 0.500000 O\n0.500425 0.745532 0.000000 O\n0.500532 0.748463 0.500000 O\n",
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"elements": [
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"formula_full": "K1 Hf1 Mg30 O31",
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"spacegroup": 25
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{
"id": "mp-770406",
"created_at": "2022-09-04T14:47:03.343629Z",
"structure_string": "Sm8 W4 O24\n1.0\n5.387258 0.000000 0.000000\n0.000000 9.315530 0.000000\n0.000000 0.000000 10.186908\nSm W O\n8 4 24\ndirect\n0.020699 0.396486 0.035028 Sm\n0.035996 0.281232 0.629547 Sm\n0.464004 0.718768 0.129547 Sm\n0.479301 0.603514 0.535028 Sm\n0.520699 0.103514 0.964972 Sm\n0.535996 0.218768 0.370453 Sm\n0.964004 0.781232 0.870453 Sm\n0.979301 0.896486 0.464972 Sm\n0.039987 0.003913 0.151409 W\n0.460013 0.996087 0.651409 W\n0.539987 0.496087 0.848591 W\n0.960013 0.503913 0.348591 W\n0.080214 0.653800 0.469215 O\n0.172076 0.548141 0.205946 O\n0.186846 0.863381 0.680453 O\n0.189778 0.861936 0.262669 O\n0.226531 0.387212 0.432455 O\n0.251978 0.089463 0.509128 O\n0.248022 0.910537 0.009128 O\n0.273469 0.612788 0.932455 O\n0.310222 0.138064 0.762669 O\n0.313154 0.136619 0.180453 O\n0.327924 0.451859 0.705946 O\n0.419786 0.346200 0.969215 O\n0.580214 0.846200 0.530785 O\n0.672076 0.951859 0.794054 O\n0.686846 0.636619 0.319547 O\n0.689778 0.638064 0.737331 O\n0.726531 0.112788 0.567545 O\n0.751978 0.410537 0.490872 O\n0.748022 0.589463 0.990872 O\n0.773469 0.887212 0.067545 O\n0.810222 0.361936 0.237331 O\n0.813154 0.363381 0.819547 O\n0.827924 0.048141 0.294054 O\n0.919786 0.153800 0.030785 O\n",
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"elements": [
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"W",
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],
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"formula_full": "Sm8 W4 O24",
"formula_reduced": "Sm2WO6",
"formula_anonymous": "AB2C6",
"energy": -325.86987945,
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"spacegroup": 19
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{
"id": "mp-1175443",
"created_at": "2022-09-04T14:46:56.330023Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.995949 0.000000 0.000000\n-1.237639 4.940808 0.000000\n-1.013341 -0.850195 19.469201\nLi Co O\n9 7 16\ndirect\n0.930431 0.188906 0.686235 Li\n0.565157 0.312111 0.813109 Li\n0.183476 0.436882 0.936003 Li\n0.816524 0.563118 0.063997 Li\n0.434843 0.687889 0.186891 Li\n0.069569 0.811094 0.313765 Li\n0.685328 0.928904 0.437514 Li\n0.314672 0.071096 0.562486 Li\n0.000000 0.500000 0.500000 Li\n0.623827 0.622640 0.620028 Co\n0.376173 0.377360 0.379972 Co\n0.250225 0.749818 0.749061 Co\n0.870162 0.876103 0.873444 Co\n0.500000 0.000000 0.000000 Co\n0.129838 0.123897 0.126556 Co\n0.749775 0.250182 0.250939 Co\n0.303114 0.887278 0.658522 O\n0.879427 0.012062 0.783605 O\n0.558025 0.136158 0.906172 O\n0.155326 0.259854 0.034840 O\n0.824041 0.389927 0.159172 O\n0.386130 0.507989 0.286754 O\n0.039809 0.630231 0.403710 O\n0.661244 0.775415 0.541119 O\n0.613870 0.492011 0.713246 O\n0.175959 0.610073 0.840828 O\n0.844674 0.740146 0.965160 O\n0.441975 0.863842 0.093828 O\n0.120573 0.987938 0.216395 O\n0.696886 0.112722 0.341478 O\n0.338756 0.224585 0.458881 O\n0.960191 0.369769 0.596290 O\n",
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"formula_full": "Li9 Co7 O16",
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{
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"structure_string": "Fe5 Sn1 P6 O24\n1.0\n7.361309 -4.343811 0.000000\n7.361309 4.343811 0.000000\n4.798084 0.000000 7.073610\nFe Sn P O\n5 1 6 24\ndirect\n0.004219 0.004219 0.004219 Fe\n0.352854 0.352854 0.352854 Fe\n0.499124 0.499124 0.499124 Fe\n0.144575 0.144575 0.144575 Fe\n0.645817 0.645817 0.645817 Fe\n0.856828 0.856828 0.856828 Sn\n0.747222 0.049969 0.452295 P\n0.049969 0.452295 0.747222 P\n0.452295 0.747222 0.049969 P\n0.540605 0.253146 0.952222 P\n0.952222 0.540605 0.253146 P\n0.253146 0.952222 0.540605 P\n0.892198 0.501769 0.678598 O\n0.501769 0.678598 0.892198 O\n0.678598 0.892198 0.501769 O\n0.904669 0.064683 0.256915 O\n0.815742 0.016227 0.605924 O\n0.589244 0.249643 0.439244 O\n0.064683 0.256915 0.904669 O\n0.249643 0.439244 0.589244 O\n0.389408 0.180032 0.994386 O\n0.439244 0.589244 0.249643 O\n0.742212 0.096661 0.937685 O\n0.994386 0.389408 0.180032 O\n0.016227 0.605924 0.815742 O\n0.256915 0.904669 0.064683 O\n0.556824 0.409255 0.750924 O\n0.605924 0.815742 0.016227 O\n0.750924 0.556824 0.409255 O\n0.937685 0.742212 0.096661 O\n0.409255 0.750924 0.556824 O\n0.180032 0.994386 0.389408 O\n0.096661 0.937685 0.742212 O\n0.323274 0.105584 0.500012 O\n0.500012 0.323274 0.105584 O\n0.105584 0.500012 0.323274 O\n",
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{
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"structure_string": "Ca1 Fe4 Sb12\n1.0\n-4.589036 4.589036 4.589036\n4.589036 -4.589036 4.589036\n4.589036 4.589036 -4.589036\nCa Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.335105 0.173708 0.838603 Sb\n0.161397 0.335105 0.496502 Sb\n0.664895 0.826292 0.161397 Sb\n0.335105 0.496502 0.161397 Sb\n0.664895 0.503498 0.838603 Sb\n0.503498 0.838603 0.664895 Sb\n0.838603 0.664895 0.503498 Sb\n0.838603 0.335105 0.173708 Sb\n0.173708 0.838603 0.335105 Sb\n0.496502 0.161397 0.335105 Sb\n0.826292 0.161397 0.664895 Sb\n0.161397 0.664895 0.826292 Sb\n",
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{
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{
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