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{
"id": "mp-20127",
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{
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{
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"created_at": "2022-09-04T14:44:28.843346Z",
"structure_string": "Tb3 Ni19 B10\n1.0\n4.364945 6.576565 0.000000\n-4.364945 6.576565 0.000000\n0.000000 0.133407 5.785796\nTb Ni B\n3 19 10\ndirect\n0.000000 0.000000 0.000000 Tb\n0.625530 0.625530 0.614969 Tb\n0.374470 0.374470 0.385031 Tb\n0.000000 0.000000 0.500000 Ni\n0.622195 0.622195 0.127012 Ni\n0.377805 0.377805 0.872988 Ni\n0.162674 0.162674 0.296895 Ni\n0.837326 0.837326 0.703105 Ni\n0.182092 0.182092 0.729100 Ni\n0.817908 0.817908 0.270900 Ni\n0.482728 0.955325 0.301994 Ni\n0.955325 0.482728 0.301994 Ni\n0.517272 0.044675 0.698006 Ni\n0.044675 0.517272 0.698006 Ni\n0.122011 0.622890 0.073065 Ni\n0.622890 0.122011 0.073065 Ni\n0.877989 0.377110 0.926935 Ni\n0.377110 0.877989 0.926935 Ni\n0.770340 0.289210 0.301862 Ni\n0.289210 0.770340 0.301862 Ni\n0.229660 0.710790 0.698138 Ni\n0.710790 0.229660 0.698138 Ni\n0.384033 0.615967 0.000000 B\n0.615967 0.384033 0.000000 B\n0.650737 0.857628 0.975295 B\n0.857628 0.650737 0.975295 B\n0.349263 0.142372 0.024705 B\n0.142372 0.349263 0.024705 B\n0.935644 0.300208 0.569305 B\n0.300208 0.935644 0.569305 B\n0.064356 0.699792 0.430695 B\n0.699792 0.064356 0.430695 B\n",
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"elements": [
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"B"
],
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"density": 8.498504475304761,
"density_atomic": 0.09633386238066112,
"volume": 332.17810652657846,
"volume_molar": 6.251322859041657,
"formula_full": "Tb3 Ni19 B10",
"formula_reduced": "Tb3Ni19B10",
"formula_anonymous": "A3B10C19",
"energy": -204.2271436,
"energy_per_atom": -6.3820982375,
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"updated_at": "2021-11-28T01:36:37.197000Z",
"spacegroup": 12
},
{
"id": "mp-569962",
"created_at": "2022-09-04T14:44:18.429849Z",
"structure_string": "Rb8 Tb40 C16 Br76\n1.0\n12.869340 0.000000 0.000000\n0.000000 14.584778 0.000000\n0.000000 0.000000 23.443451\nTb Rb C Br\n40 8 16 76\ndirect\n0.116385 0.312416 0.978916 Tb\n0.371986 0.586299 0.764652 Tb\n0.100778 0.312619 0.826608 Tb\n0.388188 0.316842 0.172409 Tb\n0.888188 0.683158 0.327591 Tb\n0.388188 0.816842 0.827591 Tb\n0.631294 0.914683 0.587836 Tb\n0.611812 0.183158 0.172409 Tb\n0.111812 0.816842 0.327591 Tb\n0.128014 0.586299 0.264652 Tb\n0.371986 0.086299 0.235348 Tb\n0.868706 0.414683 0.912164 Tb\n0.131294 0.585317 0.087836 Tb\n0.399222 0.312619 0.326608 Tb\n0.888188 0.183158 0.672409 Tb\n0.883615 0.687584 0.021084 Tb\n0.100778 0.812619 0.173392 Tb\n0.600778 0.687381 0.673392 Tb\n0.899222 0.187381 0.826608 Tb\n0.128014 0.086299 0.735348 Tb\n0.368706 0.585317 0.587836 Tb\n0.111812 0.316842 0.672409 Tb\n0.116385 0.812416 0.021084 Tb\n0.383615 0.312416 0.478916 Tb\n0.883615 0.187584 0.978916 Tb\n0.871986 0.413701 0.735348 Tb\n0.616385 0.187584 0.478916 Tb\n0.368706 0.085317 0.412164 Tb\n0.600778 0.187381 0.326608 Tb\n0.399222 0.812619 0.673392 Tb\n0.631294 0.414683 0.412164 Tb\n0.131294 0.085317 0.912164 Tb\n0.871986 0.913701 0.264652 Tb\n0.611812 0.683158 0.827591 Tb\n0.899222 0.687381 0.173392 Tb\n0.628014 0.413701 0.235348 Tb\n0.616385 0.687584 0.521084 Tb\n0.868706 0.914683 0.087836 Tb\n0.383615 0.812416 0.521084 Tb\n0.628014 0.913701 0.764652 Tb\n0.000000 0.750000 0.770872 Rb\n0.000000 0.250000 0.229128 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.250000 0.729128 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.750000 0.270872 Rb\n0.000000 0.000000 0.500000 Rb\n0.968914 0.790426 0.257346 C\n0.031086 0.209574 0.742654 C\n0.969074 0.290855 0.909075 C\n0.531086 0.790426 0.757346 C\n0.030926 0.709145 0.090925 C\n0.031086 0.709574 0.257346 C\n0.030926 0.209145 0.909075 C\n0.530926 0.290855 0.409075 C\n0.530926 0.790855 0.590925 C\n0.969074 0.790855 0.090925 C\n0.469074 0.709145 0.590925 C\n0.468914 0.209574 0.242654 C\n0.968914 0.290426 0.742654 C\n0.531086 0.290426 0.242654 C\n0.468914 0.709574 0.757346 C\n0.469074 0.209145 0.409075 C\n0.743463 0.601717 0.251037 Br\n0.263571 0.171233 0.658494 Br\n0.763608 0.834890 0.507782 Br\n0.756537 0.601717 0.751037 Br\n0.264454 0.658937 0.175051 Br\n0.263571 0.671233 0.341506 Br\n0.763571 0.328767 0.158494 Br\n0.507940 0.506021 0.845210 Br\n0.748188 0.594502 0.926593 Br\n0.736392 0.334890 0.992218 Br\n0.254355 0.404306 0.404139 Br\n0.251812 0.405498 0.073407 Br\n0.492060 0.493979 0.154790 Br\n0.736392 0.834890 0.007782 Br\n0.764454 0.341063 0.324949 Br\n0.992060 0.506021 0.345210 Br\n0.756537 0.101717 0.248963 Br\n0.492060 0.993979 0.845210 Br\n0.507940 0.006021 0.154790 Br\n0.735546 0.841063 0.175051 Br\n0.236392 0.665110 0.507782 Br\n0.000000 0.750000 0.926444 Br\n0.754355 0.595694 0.095861 Br\n0.236429 0.671233 0.841506 Br\n0.007940 0.993979 0.345210 Br\n0.500000 0.250000 0.573556 Br\n0.256537 0.898283 0.251037 Br\n0.754355 0.095694 0.904139 Br\n0.745645 0.595694 0.595861 Br\n0.000000 0.250000 0.073556 Br\n0.503868 0.502392 0.325167 Br\n0.736429 0.328767 0.658494 Br\n0.000000 0.750000 0.423131 Br\n0.264454 0.158937 0.824949 Br\n0.992060 0.006021 0.654790 Br\n0.743463 0.101717 0.748963 Br\n0.245645 0.404306 0.904139 Br\n0.500000 0.500000 0.500000 Br\n0.243463 0.898283 0.751037 Br\n0.236429 0.171233 0.158494 Br\n0.496132 0.497608 0.674833 Br\n0.248188 0.405498 0.573407 Br\n0.764454 0.841063 0.675051 Br\n0.751812 0.094502 0.573407 Br\n0.763571 0.828767 0.841506 Br\n0.003868 0.497608 0.174833 Br\n0.251812 0.905498 0.926593 Br\n0.235546 0.658937 0.675051 Br\n0.245645 0.904306 0.095861 Br\n0.236392 0.165110 0.492218 Br\n0.500000 0.250000 0.076869 Br\n0.000000 0.250000 0.576869 Br\n0.996132 0.502392 0.825167 Br\n0.256537 0.398283 0.748963 Br\n0.751812 0.594502 0.426593 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.750000 0.426444 Br\n0.000000 0.000000 0.000000 Br\n0.503868 0.002392 0.674833 Br\n0.248188 0.905498 0.426593 Br\n0.496132 0.997608 0.325167 Br\n0.263608 0.665110 0.007782 Br\n0.745645 0.095694 0.404139 Br\n0.748188 0.094502 0.073407 Br\n0.500000 0.750000 0.923131 Br\n0.735546 0.341063 0.824949 Br\n0.254355 0.904306 0.595861 Br\n0.007940 0.493979 0.654790 Br\n0.243463 0.398283 0.248963 Br\n0.500000 0.000000 0.500000 Br\n0.996132 0.002392 0.174833 Br\n0.736429 0.828767 0.341506 Br\n0.263608 0.165110 0.992218 Br\n0.763608 0.334890 0.492218 Br\n0.235546 0.158937 0.324949 Br\n0.003868 0.997608 0.825167 Br\n",
"nsites": 140,
"nelements": 4,
"elements": [
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"C",
"Br"
],
"chemical_system": "Br-C-Rb-Tb",
"density": 5.021193430287004,
"density_atomic": 0.03181635292168725,
"volume": 4400.252924796123,
"volume_molar": 18.92781606623139,
"formula_full": "Rb8 Tb40 C16 Br76",
"formula_reduced": "Rb2Tb10C4Br19",
"formula_anonymous": "A2B4C10D19",
"energy": -732.84028448,
"energy_per_atom": -5.234573460571429,
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"updated_at": "2021-11-28T01:36:37.996000Z",
"spacegroup": 60
},
{
"id": "mp-704550",
"created_at": "2022-09-04T14:44:22.570117Z",
"structure_string": "Mn8 Sn4 C36 Br4 O36\n1.0\n12.815900 0.000000 0.000000\n0.000000 8.896231 0.000000\n0.000000 1.941339 15.091698\nMn Sn C Br O\n8 4 36 4 36\ndirect\n0.507741 0.442468 0.603941 Mn\n0.307095 0.746556 0.063956 Mn\n0.692905 0.253444 0.936044 Mn\n0.807095 0.253444 0.436044 Mn\n0.992259 0.442468 0.103941 Mn\n0.492259 0.557532 0.396059 Mn\n0.007741 0.557532 0.896059 Mn\n0.192905 0.746556 0.563956 Mn\n0.166666 0.537630 0.023640 Sn\n0.333334 0.537630 0.523640 Sn\n0.666666 0.462370 0.476360 Sn\n0.833334 0.462370 0.976360 Sn\n0.023012 0.245265 0.083569 C\n0.363306 0.580051 0.136214 C\n0.873201 0.378700 0.157744 C\n0.593581 0.120369 0.905795 C\n0.476988 0.245265 0.583569 C\n0.126799 0.621300 0.842256 C\n0.636694 0.419949 0.863786 C\n0.713951 0.200694 0.349144 C\n0.460890 0.360134 0.375014 C\n0.741428 0.116216 0.521875 C\n0.258572 0.883784 0.478125 C\n0.579327 0.579109 0.300070 C\n0.523012 0.754735 0.416431 C\n0.758572 0.116216 0.021875 C\n0.079327 0.420891 0.199930 C\n0.906419 0.120369 0.405795 C\n0.093581 0.879631 0.594205 C\n0.611828 0.314215 0.026998 C\n0.976988 0.754735 0.916431 C\n0.960890 0.639866 0.124986 C\n0.388172 0.685785 0.973002 C\n0.888172 0.314215 0.526998 C\n0.039110 0.360134 0.875014 C\n0.863306 0.419949 0.363786 C\n0.286049 0.799306 0.650856 C\n0.786049 0.200694 0.849144 C\n0.111828 0.685785 0.473002 C\n0.136694 0.580051 0.636214 C\n0.406419 0.879631 0.094205 C\n0.213951 0.799306 0.150856 C\n0.420673 0.420891 0.699930 C\n0.626799 0.378700 0.657744 C\n0.539110 0.639866 0.624986 C\n0.241428 0.883784 0.978125 C\n0.920673 0.579109 0.800070 C\n0.373201 0.621300 0.342256 C\n0.284296 0.309408 0.001798 Br\n0.715704 0.690592 0.998202 Br\n0.215704 0.309408 0.501798 Br\n0.784296 0.690592 0.498202 Br\n0.156864 0.838080 0.202252 O\n0.061045 0.648249 0.417129 O\n0.038638 0.118611 0.077135 O\n0.561045 0.351751 0.082871 O\n0.939129 0.757719 0.144400 O\n0.797247 0.035044 0.077890 O\n0.202753 0.964956 0.922110 O\n0.702753 0.035044 0.577890 O\n0.597814 0.524002 0.823550 O\n0.796912 0.337092 0.195738 O\n0.961362 0.881389 0.922865 O\n0.097814 0.475998 0.676450 O\n0.843136 0.161920 0.797748 O\n0.367706 0.406039 0.762904 O\n0.656864 0.161920 0.297748 O\n0.029499 0.962114 0.612664 O\n0.538638 0.881389 0.422865 O\n0.461362 0.118611 0.577135 O\n0.296912 0.662908 0.304262 O\n0.343136 0.838080 0.702252 O\n0.470501 0.962114 0.112664 O\n0.060871 0.242281 0.855600 O\n0.132294 0.406039 0.262904 O\n0.438955 0.648249 0.917129 O\n0.529499 0.037886 0.887336 O\n0.439129 0.242281 0.355600 O\n0.938955 0.351751 0.582871 O\n0.402186 0.475998 0.176450 O\n0.867706 0.593961 0.737096 O\n0.297247 0.964956 0.422110 O\n0.902186 0.524002 0.323550 O\n0.203088 0.662908 0.804262 O\n0.632294 0.593961 0.237096 O\n0.560871 0.757719 0.644400 O\n0.970501 0.037886 0.387336 O\n0.703088 0.337092 0.695738 O\n",
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"elements": [
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],
"chemical_system": "Br-C-Mn-O-Sn",
"density": 2.163984709264616,
"density_atomic": 0.05114337744061206,
"volume": 1720.652886137331,
"volume_molar": 11.77501577206734,
"formula_full": "Mn8 Sn4 C36 Br4 O36",
"formula_reduced": "Mn2SnC9BrO9",
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"updated_at": "2021-11-28T01:36:28.936000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:44:18.440354Z",
"structure_string": "Sr4 Fe4 S4 O2 F4\n1.0\n4.002622 0.002879 -0.865449\n-0.189073 3.999764 -0.863345\n3.756424 3.930794 17.391729\nSr Fe S O F\n4 4 4 2 4\ndirect\n0.000014 0.000002 0.328318 Sr\n0.500014 0.500002 0.828318 Sr\n0.499972 0.499978 0.171685 Sr\n0.999972 0.999978 0.671685 Sr\n0.000034 0.500013 0.999991 Fe\n0.999963 0.500019 0.499987 Fe\n0.500033 0.000018 0.499989 Fe\n0.499963 0.000019 0.999988 Fe\n0.999976 0.999981 0.094594 S\n0.499976 0.499982 0.594595 S\n0.500021 0.500011 0.405405 S\n0.000021 0.000012 0.905406 S\n0.500038 0.500015 0.999999 O\n0.000038 0.000015 0.499999 O\n0.499994 0.999989 0.250016 F\n0.999994 0.499989 0.750016 F\n0.999988 0.499988 0.250004 F\n0.499988 0.999988 0.750004 F\n",
"nsites": 18,
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"volume": 305.66360767321197,
"volume_molar": 10.22638483676388,
"formula_full": "Sr4 Fe4 S4 O2 F4",
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"spacegroup": 139
},
{
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"updated_at": "2021-11-28T01:36:25.794000Z",
"spacegroup": 14
}
]
}