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{
"id": "mp-1188934",
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"structure_string": "Eu10 Ge6\n1.0\n-3.953546 3.953546 7.532388\n3.953546 -3.953546 7.532388\n3.953546 3.953546 -7.532388\nEu Ge\n10 6\ndirect\n0.531244 0.031244 0.852485 Eu\n0.178759 0.678759 0.147515 Eu\n0.031244 0.178759 0.500000 Eu\n0.678759 0.531244 0.500000 Eu\n0.468756 0.968756 0.147515 Eu\n0.821241 0.321241 0.852485 Eu\n0.968756 0.821241 0.500000 Eu\n0.321241 0.468756 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Eu\n0.884264 0.384264 0.268528 Ge\n0.115736 0.615736 0.731472 Ge\n0.384264 0.115736 0.500000 Ge\n0.615736 0.884264 0.500000 Ge\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n",
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{
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{
"id": "mp-1222112",
"created_at": "2022-09-04T14:46:25.445885Z",
"structure_string": "Mn10 Cr8 O24\n1.0\n6.172223 0.000000 0.000000\n-0.028135 8.525053 0.000000\n-3.076305 -4.249233 9.203577\nMn Cr O\n10 8 24\ndirect\n0.415698 0.041468 0.333532 Mn\n0.085678 0.708367 0.667405 Mn\n0.749807 0.374523 0.001035 Mn\n0.914322 0.291633 0.332595 Mn\n0.584302 0.958532 0.666468 Mn\n0.250193 0.625477 0.998965 Mn\n0.837453 0.335232 0.669735 Mn\n0.500000 0.000000 0.000000 Mn\n0.162547 0.664768 0.330265 Mn\n0.500000 0.500000 0.500000 Mn\n0.167572 0.165758 0.833503 Cr\n0.832428 0.834242 0.166497 Cr\n0.669902 0.666246 0.834035 Cr\n0.330098 0.333754 0.165965 Cr\n0.000000 0.000000 0.500000 Cr\n0.334472 0.333428 0.667172 Cr\n0.000000 0.000000 0.000000 Cr\n0.665528 0.666572 0.332828 Cr\n0.631894 0.427457 0.335182 O\n0.303480 0.094309 0.666455 O\n0.969666 0.761923 0.001750 O\n0.356318 0.576350 0.179352 O\n0.023360 0.242951 0.513237 O\n0.688220 0.910271 0.847143 O\n0.493220 0.725875 0.481650 O\n0.165422 0.394158 0.815283 O\n0.831079 0.061797 0.148817 O\n0.175468 0.432687 0.321254 O\n0.862031 0.101526 0.666363 O\n0.527864 0.769260 0.999612 O\n0.696520 0.905691 0.333545 O\n0.368106 0.572543 0.664818 O\n0.030334 0.238077 0.998250 O\n0.976640 0.757049 0.486763 O\n0.643682 0.423650 0.820648 O\n0.311780 0.089729 0.152857 O\n0.834578 0.605842 0.184717 O\n0.506780 0.274125 0.518350 O\n0.168921 0.938203 0.851183 O\n0.137969 0.898474 0.333637 O\n0.824532 0.567313 0.678746 O\n0.472136 0.230740 0.000388 O\n",
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{
"id": "mp-23311",
"created_at": "2022-09-04T14:47:20.355770Z",
"structure_string": "Eu10 Br20\n1.0\n11.620542 0.000000 0.000000\n0.000000 11.620542 0.000000\n0.000000 0.000000 7.201288\nEu Br\n10 20\ndirect\n0.500000 0.000000 0.147789 Eu\n0.000000 0.500000 0.852211 Eu\n0.836630 0.852218 0.751553 Eu\n0.352218 0.663370 0.751553 Eu\n0.647782 0.336630 0.751553 Eu\n0.163370 0.147782 0.751553 Eu\n0.663370 0.647782 0.248447 Eu\n0.147782 0.836630 0.248447 Eu\n0.852218 0.163370 0.248447 Eu\n0.336630 0.352218 0.248447 Eu\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.707104 0.089439 0.902922 Br\n0.589439 0.792896 0.902922 Br\n0.410561 0.207104 0.902922 Br\n0.292896 0.910561 0.902922 Br\n0.792896 0.410561 0.097078 Br\n0.910561 0.707104 0.097078 Br\n0.209174 0.402309 0.622866 Br\n0.902309 0.290826 0.622866 Br\n0.097691 0.709174 0.622866 Br\n0.790826 0.597691 0.622866 Br\n0.290826 0.097691 0.377134 Br\n0.597691 0.209174 0.377134 Br\n0.402309 0.790826 0.377134 Br\n0.709174 0.902309 0.377134 Br\n0.207104 0.589439 0.097078 Br\n0.089439 0.292896 0.097078 Br\n",
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{
"id": "mp-1208084",
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"structure_string": "Tm4 Fe34 C6\n1.0\n0.000000 0.000000 -8.327958\n-4.299602 -7.447128 0.000000\n-4.299602 7.447128 0.000000\nTm Fe C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Tm\n0.250000 0.333333 0.666667 Tm\n0.750000 0.000000 0.000000 Tm\n0.250000 0.000000 0.000000 Tm\n0.750000 0.622037 0.674182 Fe\n0.250000 0.377963 0.325818 Fe\n0.750000 0.052145 0.377963 Fe\n0.250000 0.947855 0.325818 Fe\n0.250000 0.947855 0.622037 Fe\n0.750000 0.052145 0.674182 Fe\n0.750000 0.325818 0.947855 Fe\n0.250000 0.674182 0.622037 Fe\n0.250000 0.674182 0.052145 Fe\n0.750000 0.325818 0.377963 Fe\n0.250000 0.377963 0.052145 Fe\n0.750000 0.622037 0.947855 Fe\n0.393213 0.666667 0.333333 Fe\n0.606787 0.333333 0.666667 Fe\n0.893213 0.333333 0.666667 Fe\n0.106787 0.666667 0.333333 Fe\n0.979995 0.832054 0.167946 Fe\n0.020005 0.167946 0.832054 Fe\n0.979995 0.335892 0.167946 Fe\n0.479995 0.167946 0.832054 Fe\n0.020005 0.664108 0.832054 Fe\n0.520005 0.832054 0.167946 Fe\n0.979995 0.832054 0.664108 Fe\n0.479995 0.664108 0.832054 Fe\n0.020005 0.167946 0.335892 Fe\n0.520005 0.335892 0.167946 Fe\n0.479995 0.167946 0.335892 Fe\n0.520005 0.832054 0.664108 Fe\n0.000000 0.500000 0.500000 Fe\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 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.834549 0.165451 C\n0.250000 0.165451 0.834549 C\n0.750000 0.330903 0.165451 C\n0.250000 0.669097 0.834549 C\n0.750000 0.834549 0.669097 C\n0.250000 0.165451 0.330903 C\n",
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{
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"structure_string": "Eu10 Si6\n1.0\n-3.899757 3.899757 7.488436\n3.899757 -3.899757 7.488436\n3.899757 3.899757 -7.488436\nEu Si\n10 6\ndirect\n0.532887 0.032887 0.855477 Eu\n0.177411 0.677411 0.144523 Eu\n0.032887 0.177411 0.500000 Eu\n0.677411 0.532887 0.500000 Eu\n0.467113 0.967113 0.144523 Eu\n0.822589 0.322589 0.855477 Eu\n0.967113 0.822589 0.500000 Eu\n0.322589 0.467113 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Eu\n0.889557 0.389557 0.279114 Si\n0.110443 0.610443 0.720886 Si\n0.389557 0.110443 0.500000 Si\n0.610443 0.889557 0.500000 Si\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n",
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{
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{
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"structure_string": "Li14 Mn14 P12 O48 F6\n1.0\n6.801944 -11.781312 0.000000\n6.801944 11.781312 0.000000\n0.000000 0.000000 6.512172\nLi Mn P O F\n14 14 12 48 6\ndirect\n0.130829 0.707395 0.997923 Li\n0.126856 0.709957 0.524293 Li\n0.423434 0.130829 0.497923 Li\n0.416898 0.126856 0.024293 Li\n0.709957 0.583102 0.024293 Li\n0.707395 0.576566 0.497923 Li\n0.000000 0.000000 0.998457 Li\n0.000000 0.000000 0.498457 Li\n0.292605 0.423434 0.997923 Li\n0.290043 0.416898 0.524293 Li\n0.583102 0.873144 0.524293 Li\n0.576566 0.869171 0.997923 Li\n0.873144 0.290043 0.024293 Li\n0.869171 0.292605 0.497923 Li\n0.255804 0.189870 0.255599 Mn\n0.189870 0.934066 0.755599 Mn\n0.500413 0.394306 0.755780 Mn\n0.106107 0.500413 0.255780 Mn\n0.065934 0.255804 0.755599 Mn\n0.394306 0.893893 0.255780 Mn\n0.333333 0.666667 0.496051 Mn\n0.666667 0.333333 0.996051 Mn\n0.605694 0.106107 0.755780 Mn\n0.934066 0.744196 0.255599 Mn\n0.893893 0.499587 0.755780 Mn\n0.499587 0.605694 0.255780 Mn\n0.810130 0.065934 0.255599 Mn\n0.744196 0.810130 0.755599 Mn\n0.250624 0.185704 0.754918 P\n0.185704 0.935080 0.254918 P\n0.488484 0.369313 0.261274 P\n0.119171 0.488484 0.761274 P\n0.369313 0.880829 0.761274 P\n0.064920 0.250624 0.254918 P\n0.935080 0.749376 0.754918 P\n0.630687 0.119171 0.261274 P\n0.880829 0.511516 0.261274 P\n0.511516 0.630687 0.761274 P\n0.814296 0.064920 0.754918 P\n0.749376 0.814296 0.254918 P\n0.119009 0.133176 0.755266 O\n0.133176 0.014167 0.255266 O\n0.000731 0.681520 0.750924 O\n0.376511 0.374635 0.244615 O\n0.283749 0.140953 0.564222 O\n0.140953 0.857204 0.064222 O\n0.284481 0.143783 0.948868 O\n0.143783 0.859301 0.448868 O\n0.319211 0.000731 0.250924 O\n0.001876 0.376511 0.744615 O\n0.553956 0.438520 0.452347 O\n0.115436 0.553956 0.952347 O\n0.459156 0.244990 0.267557 O\n0.139732 0.564962 0.565424 O\n0.564962 0.425230 0.065424 O\n0.681520 0.680789 0.250924 O\n0.244990 0.785834 0.767557 O\n0.374635 0.998124 0.744615 O\n0.985833 0.119009 0.255266 O\n0.214166 0.459156 0.767557 O\n0.140699 0.284481 0.448868 O\n0.438520 0.884564 0.952347 O\n0.142796 0.283749 0.064222 O\n0.574770 0.139732 0.065424 O\n0.425230 0.860268 0.565424 O\n0.857204 0.716251 0.564222 O\n0.561480 0.115436 0.452347 O\n0.859301 0.715519 0.948868 O\n0.785834 0.540844 0.267557 O\n0.014167 0.880991 0.755266 O\n0.625365 0.001876 0.244615 O\n0.755010 0.214166 0.267557 O\n0.318480 0.319211 0.750924 O\n0.435038 0.574770 0.565424 O\n0.860268 0.435038 0.065424 O\n0.540844 0.755010 0.767557 O\n0.884564 0.446044 0.452347 O\n0.446044 0.561480 0.952347 O\n0.998124 0.623489 0.244615 O\n0.680789 0.999269 0.750924 O\n0.856217 0.140699 0.948868 O\n0.715519 0.856217 0.448868 O\n0.859047 0.142796 0.564222 O\n0.716251 0.859047 0.064222 O\n0.623489 0.625365 0.744615 O\n0.999269 0.318480 0.250924 O\n0.866824 0.985833 0.755266 O\n0.880991 0.866824 0.255266 O\n0.250009 0.726946 0.282791 F\n0.523063 0.250009 0.782791 F\n0.726946 0.476937 0.782791 F\n0.273054 0.523063 0.282791 F\n0.476937 0.749991 0.282791 F\n0.749991 0.273054 0.782791 F\n",
"nsites": 94,
"nelements": 5,
"elements": [
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"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.3728175019351445,
"density_atomic": 0.09006276702600674,
"volume": 1043.7165446277743,
"volume_molar": 6.686604197116254,
"formula_full": "Li14 Mn14 P12 O48 F6",
"formula_reduced": "Li7Mn7P6(O8F)3",
"formula_anonymous": "A3B6C7D7E24",
"energy": -714.54847397,
"energy_per_atom": -7.60157951031915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.44847397,
"band_gap": 1.6920999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.1658989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.523000Z",
"spacegroup": 173
},
{
"id": "mp-1212484",
"created_at": "2022-09-04T14:47:24.382768Z",
"structure_string": "Ho4 Fe34 C6\n1.0\n0.000000 0.000000 -8.326564\n-4.315178 -7.474107 0.000000\n-4.315178 7.474107 0.000000\nHo Fe C\n4 34 6\ndirect\n0.750000 0.000000 0.000000 Ho\n0.250000 0.000000 0.000000 Ho\n0.750000 0.666667 0.333333 Ho\n0.250000 0.333333 0.666667 Ho\n0.750000 0.621425 0.672874 Fe\n0.250000 0.378575 0.327126 Fe\n0.750000 0.051449 0.378575 Fe\n0.250000 0.948551 0.327126 Fe\n0.250000 0.948551 0.621425 Fe\n0.750000 0.051449 0.672874 Fe\n0.750000 0.327126 0.948551 Fe\n0.250000 0.672874 0.621425 Fe\n0.250000 0.672874 0.051449 Fe\n0.750000 0.327126 0.378575 Fe\n0.250000 0.378575 0.051449 Fe\n0.750000 0.621425 0.948551 Fe\n0.392521 0.666667 0.333333 Fe\n0.607479 0.333333 0.666667 Fe\n0.892521 0.333333 0.666667 Fe\n0.107479 0.666667 0.333333 Fe\n0.980445 0.831824 0.168176 Fe\n0.019555 0.168176 0.831824 Fe\n0.980445 0.336352 0.168176 Fe\n0.480445 0.168176 0.831824 Fe\n0.019555 0.663648 0.831824 Fe\n0.519555 0.831824 0.168176 Fe\n0.980445 0.831824 0.663648 Fe\n0.480445 0.663648 0.831824 Fe\n0.019555 0.168176 0.336352 Fe\n0.519555 0.336352 0.168176 Fe\n0.480445 0.168176 0.336352 Fe\n0.519555 0.831824 0.663648 Fe\n0.000000 0.500000 0.500000 Fe\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 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.834114 0.165886 C\n0.250000 0.165886 0.834114 C\n0.750000 0.331772 0.165886 C\n0.250000 0.668228 0.834114 C\n0.750000 0.834114 0.668228 C\n0.250000 0.165886 0.331772 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ho",
"density": 8.132725485870928,
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"volume": 537.0983844745224,
"volume_molar": 7.351095621077665,
"formula_full": "Ho4 Fe34 C6",
"formula_reduced": "Ho2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -365.38185526,
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"updated_at": "2021-11-28T01:38:03.355000Z",
"spacegroup": 194
}
]
}