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{
"id": "mp-8287",
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"structure_string": "Sm2 Cu2 P4\n1.0\n-1.887208 1.887208 9.935665\n1.887208 -1.887208 9.935665\n1.887208 1.887208 -9.935665\nSm Cu P\n2 2 4\ndirect\n0.883446 0.883446 0.000000 Sm\n0.116554 0.116554 0.000000 Sm\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.675374 0.675374 0.000000 P\n0.324626 0.324626 0.000000 P\n0.000000 0.500000 0.500000 P\n0.500000 0.000000 0.500000 P\n",
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"formula_full": "Sm2 Cu2 P4",
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{
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"structure_string": "Li2 Fe2 F8\n1.0\n5.070914 0.000000 0.000000\n0.000000 5.209419 0.000000\n0.000000 1.371957 5.386066\nLi Fe F\n2 2 8\ndirect\n0.327496 0.500000 0.250000 Li\n0.672504 0.500000 0.750000 Li\n0.813664 0.000000 0.250000 Fe\n0.186336 0.000000 0.750000 Fe\n0.026899 0.767916 0.102045 F\n0.546022 0.748556 0.372554 F\n0.973101 0.767916 0.602045 F\n0.453978 0.748556 0.872554 F\n0.546022 0.251444 0.127446 F\n0.026899 0.232084 0.397955 F\n0.453978 0.251444 0.627446 F\n0.973101 0.232084 0.897955 F\n",
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"volume": 142.28109726010962,
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"formula_full": "Li2 Fe2 F8",
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"spacegroup": 13
},
{
"id": "mp-1212561",
"created_at": "2022-09-04T14:46:03.169503Z",
"structure_string": "Ge38 As8 Br8\n1.0\n10.721131 0.000000 0.000000\n0.000000 10.721131 0.000000\n0.000000 0.000000 10.721131\nGe As Br\n38 8 8\ndirect\n0.317998 0.317998 0.317998 Ge\n0.682002 0.682002 0.317998 Ge\n0.682002 0.317998 0.682002 Ge\n0.817998 0.817998 0.817998 Ge\n0.317998 0.682002 0.682002 Ge\n0.182002 0.182002 0.817998 Ge\n0.817998 0.182002 0.182002 Ge\n0.182002 0.817998 0.182002 Ge\n0.998093 0.117142 0.309753 Ge\n0.001907 0.882858 0.309753 Ge\n0.001907 0.117142 0.690247 Ge\n0.309753 0.998093 0.117142 Ge\n0.617142 0.498093 0.809753 Ge\n0.998093 0.882858 0.690247 Ge\n0.309753 0.001907 0.882858 Ge\n0.382858 0.501907 0.809753 Ge\n0.690247 0.001907 0.117142 Ge\n0.617142 0.501907 0.190247 Ge\n0.690247 0.998093 0.882858 Ge\n0.382858 0.498093 0.190247 Ge\n0.117142 0.309753 0.998093 Ge\n0.498093 0.809753 0.617142 Ge\n0.117142 0.690247 0.001907 Ge\n0.501907 0.190247 0.617142 Ge\n0.882858 0.690247 0.998093 Ge\n0.498093 0.190247 0.382858 Ge\n0.882858 0.309753 0.001907 Ge\n0.501907 0.809753 0.382858 Ge\n0.809753 0.617142 0.498093 Ge\n0.809753 0.382858 0.501907 Ge\n0.190247 0.382858 0.498093 Ge\n0.190247 0.617142 0.501907 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.184434 0.184434 0.184434 As\n0.815566 0.815566 0.184434 As\n0.815566 0.184434 0.815566 As\n0.684434 0.684434 0.684434 As\n0.184434 0.815566 0.815566 As\n0.315566 0.315566 0.684434 As\n0.684434 0.315566 0.315566 As\n0.315566 0.684434 0.315566 As\n0.250000 0.000000 0.500000 Br\n0.750000 0.000000 0.500000 Br\n0.500000 0.250000 0.000000 Br\n0.500000 0.750000 0.000000 Br\n0.000000 0.500000 0.250000 Br\n0.000000 0.500000 0.750000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "As-Br-Ge",
"density": 5.388532751700584,
"density_atomic": 0.04381995749253807,
"volume": 1232.3152072704645,
"volume_molar": 13.742917849761692,
"formula_full": "Ge38 As8 Br8",
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"formula_anonymous": "A4B4C19",
"energy": -234.77619902,
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"updated_at": "2021-11-28T01:37:21.257000Z",
"spacegroup": 218
},
{
"id": "mp-21256",
"created_at": "2022-09-04T14:46:03.170162Z",
"structure_string": "Mn28 C12\n1.0\n4.460380 0.000000 0.000000\n0.000000 6.811325 0.000000\n0.000000 0.000000 11.701018\nMn C\n28 12\ndirect\n0.747730 0.066886 0.484092 Mn\n0.247730 0.433114 0.015908 Mn\n0.252270 0.566886 0.515908 Mn\n0.752270 0.933114 0.984092 Mn\n0.252270 0.933114 0.515908 Mn\n0.752270 0.566886 0.984092 Mn\n0.747730 0.433114 0.484092 Mn\n0.247730 0.066886 0.015908 Mn\n0.549478 0.063974 0.692886 Mn\n0.049478 0.436026 0.807114 Mn\n0.450522 0.563974 0.307114 Mn\n0.950522 0.936026 0.192886 Mn\n0.450522 0.936026 0.307114 Mn\n0.950522 0.563974 0.192886 Mn\n0.549478 0.436026 0.692886 Mn\n0.049478 0.063974 0.807114 Mn\n0.783975 0.250000 0.301939 Mn\n0.283975 0.250000 0.198061 Mn\n0.216025 0.750000 0.698061 Mn\n0.716025 0.750000 0.801939 Mn\n0.784120 0.250000 0.090988 Mn\n0.284120 0.250000 0.409012 Mn\n0.215880 0.750000 0.909012 Mn\n0.715880 0.750000 0.590988 Mn\n0.569738 0.250000 0.872987 Mn\n0.069738 0.250000 0.627013 Mn\n0.430262 0.750000 0.127013 Mn\n0.930262 0.750000 0.372987 Mn\n0.545515 0.027807 0.146232 C\n0.045515 0.472193 0.353768 C\n0.454485 0.527807 0.853768 C\n0.954485 0.972193 0.646232 C\n0.454485 0.972193 0.853768 C\n0.954485 0.527807 0.646232 C\n0.545515 0.472193 0.146232 C\n0.045515 0.027807 0.353768 C\n0.965745 0.250000 0.937326 C\n0.465745 0.250000 0.562674 C\n0.034255 0.750000 0.062674 C\n0.534255 0.750000 0.437326 C\n",
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"elements": [
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"density": 7.858680096704947,
"density_atomic": 0.11252081809800087,
"volume": 355.48977225851394,
"volume_molar": 5.352023618202786,
"formula_full": "Mn28 C12",
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"energy": -370.00178484,
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"updated_at": "2021-11-28T01:37:17.845000Z",
"spacegroup": 62
},
{
"id": "mp-686514",
"created_at": "2022-09-04T14:46:03.182222Z",
"structure_string": "Co3 Bi75 O120\n1.0\n8.462862 0.000243 -2.991527\n-4.231548 7.328608 -2.992453\n-0.001034 -0.008593 53.844578\nCo Bi O\n3 75 120\ndirect\n0.999766 0.999773 0.333327 Co\n-0.000113 -0.000113 0.166667 Co\n-0.000194 -0.000201 0.000006 Co\n0.166229 0.865305 0.945506 Bi\n0.138304 0.304410 0.968181 Bi\n0.194871 0.503352 0.889680 Bi\n0.309751 0.807869 0.857326 Bi\n0.165972 0.858723 0.777687 Bi\n0.504196 0.698005 0.972982 Bi\n0.000493 0.000466 0.833437 Bi\n0.336430 0.196249 0.917578 Bi\n0.141728 0.307505 0.801321 Bi\n0.192561 0.500442 0.722382 Bi\n0.699201 0.837029 0.918093 Bi\n0.307854 0.807430 0.690308 Bi\n0.501744 0.335890 0.866025 Bi\n0.166154 0.858273 0.610952 Bi\n0.670326 0.165418 0.977574 Bi\n0.499663 0.691842 0.805606 Bi\n0.000062 0.000062 0.666667 Bi\n0.334380 0.192555 0.750087 Bi\n0.141740 0.307916 0.634535 Bi\n0.836441 0.505595 0.949893 Bi\n0.861427 0.668061 0.861648 Bi\n0.692203 0.833853 0.749931 Bi\n0.192600 0.499849 0.555646 Bi\n0.165272 0.856791 0.443653 Bi\n0.500704 0.334528 0.698798 Bi\n0.306534 0.805997 0.523327 Bi\n0.807099 0.141488 0.884998 Bi\n0.499550 0.692229 0.638997 Bi\n0.666037 0.166574 0.810007 Bi\n0.999840 0.999867 0.499896 Bi\n0.334266 0.192615 0.583402 Bi\n0.139741 0.305594 0.467309 Bi\n0.834280 0.499856 0.782235 Bi\n0.858247 0.665569 0.694337 Bi\n0.192271 0.493195 0.387827 Bi\n0.692032 0.833857 0.583247 Bi\n0.299969 0.804877 0.355759 Bi\n0.499578 0.333801 0.532012 Bi\n0.165957 0.863048 0.278106 Bi\n0.807526 0.141845 0.717990 Bi\n0.665579 0.166004 0.643025 Bi\n0.498170 0.691536 0.471685 Bi\n0.328469 0.190641 0.415240 Bi\n0.136658 0.303053 0.300885 Bi\n0.833901 0.499582 0.615343 Bi\n0.858202 0.666023 0.527727 Bi\n0.194872 0.497434 0.221921 Bi\n0.690779 0.830960 0.415755 Bi\n0.495325 0.329219 0.365153 Bi\n0.302743 0.805457 0.189464 Bi\n0.165910 0.863348 0.111413 Bi\n0.806451 0.140875 0.551099 Bi\n0.663910 0.165793 0.476007 Bi\n0.503051 0.698395 0.305859 Bi\n0.331231 0.194621 0.249507 Bi\n0.831497 0.497108 0.448335 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O\n0.769061 0.382756 0.187491 O\n0.644215 0.875160 0.043053 O\n0.614399 0.231726 0.059577 O\n0.742814 0.617847 0.064542 O\n0.875056 0.257955 0.107433 O\n0.610275 0.002469 0.000564 O\n0.770614 0.383551 0.021217 O\n",
"nsites": 198,
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"elements": [
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"density": 8.836907062070892,
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"volume": 3339.200778753278,
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{
"id": "mp-1217616",
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"structure_string": "Tb1 Ag1 Sn1\n1.0\n0.000000 0.000000 3.538570\n2.413923 4.178918 0.000000\n-2.413923 4.178918 0.000000\nTb Ag Sn\n1 1 1\ndirect\n0.500000 0.999951 0.999951 Tb\n0.000000 0.333298 0.333298 Ag\n0.000000 0.666751 0.666751 Sn\n",
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{
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