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{
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"structure_string": "Er2 Se2 Br2\n1.0\n10.627907 0.000000 0.000000\n0.000000 14.667077 0.000000\n0.000000 0.000000 37.324549\nEr Se Br\n2 2 2\ndirect\n0.500000 0.500000 0.113880 Er\n0.500000 0.500000 0.886120 Er\n0.500000 0.500000 0.049739 Se\n0.500000 0.500000 0.950261 Se\n0.500000 0.500000 0.670544 Br\n0.500000 0.500000 0.329456 Br\n",
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{
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"structure_string": "Ba24 Y4 I60\n1.0\n13.305493 0.000000 0.000000\n0.000000 17.885022 0.000000\n0.000000 6.861040 24.030952\nBa Y I\n24 4 60\ndirect\n0.626791 0.244187 0.885259 Ba\n0.122438 0.239108 0.882082 Ba\n0.874846 0.604737 0.950673 Ba\n0.375523 0.607960 0.967245 Ba\n0.380073 0.993098 0.909334 Ba\n0.868466 0.983607 0.913931 Ba\n0.368466 0.516393 0.586069 Ba\n0.880073 0.506902 0.590666 Ba\n0.875523 0.892040 0.532755 Ba\n0.374846 0.895263 0.549327 Ba\n0.622438 0.260892 0.617918 Ba\n0.126791 0.255813 0.614741 Ba\n0.873209 0.744187 0.385259 Ba\n0.377562 0.739108 0.382082 Ba\n0.625154 0.104737 0.450673 Ba\n0.124477 0.107960 0.467245 Ba\n0.119927 0.493098 0.409334 Ba\n0.631534 0.483607 0.413931 Ba\n0.131534 0.016393 0.086069 Ba\n0.619927 0.006902 0.090666 Ba\n0.624477 0.392040 0.032755 Ba\n0.125154 0.395263 0.049327 Ba\n0.877562 0.760892 0.117918 Ba\n0.373209 0.755813 0.114741 Ba\n0.125959 0.584727 0.783270 Y\n0.625959 0.915273 0.716730 Y\n0.374041 0.084727 0.283270 Y\n0.874041 0.415273 0.216730 Y\n0.632295 0.593274 0.002626 I\n0.874983 0.183043 0.884247 I\n0.373894 0.191815 0.885754 I\n0.117737 0.591858 0.996471 I\n0.368304 0.798080 0.970237 I\n0.883774 0.785821 0.974851 I\n0.119451 0.439367 0.872952 I\n0.634229 0.429923 0.890501 I\n0.126071 0.263526 0.746644 I\n0.966612 0.678722 0.819014 I\n0.288770 0.663170 0.829304 I\n0.625208 0.024538 0.943336 I\n0.123761 0.026410 0.936579 I\n0.465958 0.945024 0.793655 I\n0.779763 0.925413 0.802461 I\n0.279763 0.574587 0.697539 I\n0.965958 0.554976 0.706345 I\n0.623761 0.473590 0.563421 I\n0.125208 0.475462 0.556664 I\n0.788770 0.836830 0.670696 I\n0.466612 0.821278 0.680986 I\n0.626071 0.236474 0.753356 I\n0.134229 0.070077 0.609499 I\n0.619451 0.060633 0.627048 I\n0.383774 0.714179 0.525149 I\n0.868304 0.701920 0.529763 I\n0.617737 0.908142 0.503529 I\n0.873894 0.308185 0.614246 I\n0.374983 0.316957 0.615753 I\n0.132295 0.906726 0.497374 I\n0.867705 0.093274 0.502626 I\n0.625017 0.683043 0.384247 I\n0.126106 0.691815 0.385754 I\n0.382263 0.091858 0.496471 I\n0.131696 0.298080 0.470237 I\n0.616226 0.285821 0.474851 I\n0.380549 0.939367 0.372952 I\n0.865771 0.929923 0.390501 I\n0.373929 0.763526 0.246644 I\n0.533388 0.178722 0.319014 I\n0.211230 0.163170 0.329304 I\n0.874792 0.524538 0.443336 I\n0.376239 0.526410 0.436579 I\n0.034042 0.445024 0.293655 I\n0.720237 0.425413 0.302461 I\n0.220237 0.074587 0.197539 I\n0.534042 0.054976 0.206345 I\n0.876239 0.973590 0.063421 I\n0.374792 0.975462 0.056664 I\n0.711230 0.336830 0.170696 I\n0.033388 0.321278 0.180986 I\n0.873929 0.736474 0.253356 I\n0.365771 0.570077 0.109499 I\n0.880549 0.560633 0.127048 I\n0.116226 0.214179 0.025149 I\n0.631696 0.201920 0.029763 I\n0.882263 0.408142 0.003529 I\n0.626106 0.808185 0.114246 I\n0.125017 0.816957 0.115753 I\n0.367705 0.406726 0.997374 I\n",
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"elements": [
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],
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},
{
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Cl\n0.240913 0.428972 0.101512 Cl\n0.759087 0.071028 0.601512 Cl\n",
"nsites": 324,
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"elements": [
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"P",
"H",
"C",
"N",
"Cl"
],
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"volume_molar": 10.601840572645273,
"formula_full": "Ga12 Si20 P40 H144 C48 N16 Cl44",
"formula_reduced": "Ga3Si5P10H36C12N4Cl11",
"formula_anonymous": "A3B4C5D10E11F12G36",
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"total_magnetization": 3.2e-06,
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"updated_at": "2021-11-28T01:35:37.314000Z",
"spacegroup": 14
},
{
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"structure_string": "Eu6 Ge10\n1.0\n8.969549 -12.237462 0.000000\n8.969549 12.237462 0.000000\n0.000000 0.000000 25.796110\nEu Ge\n6 10\ndirect\n0.796070 0.203930 0.000000 Eu\n0.655160 0.655160 0.250000 Eu\n0.796070 0.203930 0.500000 Eu\n0.203930 0.796070 0.000000 Eu\n0.203930 0.796070 0.500000 Eu\n0.344840 0.344840 0.750000 Eu\n0.512478 0.908512 0.750000 Ge\n0.091488 0.487522 0.250000 Ge\n0.044203 0.044203 0.250000 Ge\n0.908512 0.512478 0.750000 Ge\n0.307684 0.307684 0.053948 Ge\n0.487522 0.091488 0.250000 Ge\n0.307684 0.307684 0.446052 Ge\n0.955797 0.955797 0.750000 Ge\n0.692316 0.692316 0.553948 Ge\n0.692316 0.692316 0.946052 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Eu",
"Ge"
],
"chemical_system": "Eu-Ge",
"density": 0.48035863112283134,
"density_atomic": 0.002825360074719121,
"volume": 5662.995008376274,
"volume_molar": 213.14595664762064,
"formula_full": "Eu6 Ge10",
"formula_reduced": "Eu3Ge5",
"formula_anonymous": "A3B5",
"energy": -59.08400714,
"energy_per_atom": -3.69275044625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.08400714,
"band_gap": 0.0097999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 65.5938935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.523000Z",
"spacegroup": 63
},
{
"id": "mp-1207340",
"created_at": "2022-09-04T14:42:53.952853Z",
"structure_string": "Dy2 Cu1 Sb3\n1.0\n11.433915 0.000000 0.000000\n0.000000 11.433915 0.000000\n0.000000 0.000000 43.275381\nDy Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.245474 Dy\n0.500000 0.500000 0.754526 Dy\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.693335 Sb\n0.500000 0.500000 0.306665 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Cu",
"Sb"
],
"chemical_system": "Cu-Dy-Sb",
"density": 0.22125311365862002,
"density_atomic": 0.0010605238300357986,
"volume": 5657.5814989442215,
"volume_molar": 567.8458691302314,
"formula_full": "Dy2 Cu1 Sb3",
"formula_reduced": "Dy2CuSb3",
"formula_anonymous": "AB2C3",
"energy": -11.57485225,
"energy_per_atom": -1.9291420416666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.99885225,
"band_gap": 0.1284999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9494452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.075000Z",
"spacegroup": 123
}
]
}