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{
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{
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{
"id": "mp-667295",
"created_at": "2022-09-04T14:47:23.530844Z",
"structure_string": "Cs14 Cd6 Br26\n1.0\n-9.246044 9.246044 5.704672\n9.246044 -9.246044 5.704672\n9.246044 9.246044 -5.704672\nCs Cd Br\n14 6 26\ndirect\n0.750000 0.949856 0.199856 Cs\n0.789606 0.710394 0.500000 Cs\n0.050144 0.250000 0.800144 Cs\n0.250000 0.050144 0.800144 Cs\n0.710394 0.210394 0.920789 Cs\n0.949856 0.750000 0.199856 Cs\n0.449856 0.250000 0.199856 Cs\n0.250000 0.449856 0.199856 Cs\n0.289606 0.789606 0.079211 Cs\n0.550144 0.750000 0.800144 Cs\n0.750000 0.250000 0.500000 Cs\n0.750000 0.550144 0.800144 Cs\n0.210394 0.289606 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.127111 0.627111 0.754222 Cd\n0.372889 0.127111 0.500000 Cd\n0.872889 0.372889 0.245778 Cd\n0.500000 0.500000 0.000000 Cd\n0.627111 0.872889 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.656324 0.011539 0.667863 Br\n0.109775 0.891977 0.001752 Br\n0.477574 0.624996 0.500000 Br\n0.022426 0.522426 0.147423 Br\n0.511539 0.156324 0.667863 Br\n0.343676 0.988461 0.332137 Br\n0.375004 0.875004 0.852577 Br\n0.891977 0.890225 0.782201 Br\n0.843676 0.511539 0.355215 Br\n0.608023 0.390225 0.998248 Br\n0.390225 0.391977 0.782201 Br\n0.391977 0.609775 0.001752 Br\n0.522426 0.375004 0.500000 Br\n0.624996 0.124996 0.147423 Br\n0.988461 0.656324 0.644785 Br\n0.488461 0.843676 0.332137 Br\n0.011539 0.343676 0.355215 Br\n0.750000 0.750000 0.000000 Br\n0.250000 0.250000 0.000000 Br\n0.977574 0.477574 0.852577 Br\n0.875004 0.022426 0.500000 Br\n0.890225 0.108023 0.998248 Br\n0.108023 0.109775 0.217799 Br\n0.609775 0.608023 0.217799 Br\n0.156324 0.488461 0.644785 Br\n0.124996 0.977574 0.500000 Br\n",
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{
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"structure_string": "La1 Mg6 Bi1\n1.0\n3.185587 -6.276045 0.000000\n3.185587 6.276045 0.000000\n0.000000 0.000000 5.334762\nLa Mg Bi\n1 6 1\ndirect\n0.822828 0.177172 0.500000 La\n0.329965 0.171789 0.500000 Mg\n0.828211 0.670035 0.500000 Mg\n0.183465 0.317318 0.000000 Mg\n0.682682 0.816535 0.000000 Mg\n0.654714 0.345286 0.000000 Mg\n0.165080 0.834920 0.000000 Mg\n0.333058 0.666942 0.500000 Bi\n",
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{
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"structure_string": "Mg1 V4 Cu3 O14\n1.0\n5.634371 0.000000 0.000000\n-0.219179 5.684885 0.000000\n-2.382805 -2.579525 9.645304\nMg V Cu O\n1 4 3 14\ndirect\n0.911427 0.761995 0.022443 Mg\n0.493128 0.048794 0.212029 V\n0.951625 0.496965 0.288504 V\n0.498609 0.953001 0.786119 V\n0.050158 0.496925 0.712007 V\n0.268533 0.123030 0.487650 Cu\n0.115537 0.264959 0.985530 Cu\n0.736795 0.876900 0.513493 Cu\n0.961116 0.785103 0.395893 O\n0.199646 0.027597 0.100568 O\n0.038885 0.210256 0.602094 O\n0.784311 0.972880 0.892650 O\n0.488739 0.983253 0.371844 O\n0.025636 0.510457 0.132334 O\n0.510825 0.014420 0.624773 O\n0.978643 0.484197 0.870355 O\n0.641693 0.350156 0.248374 O\n0.356624 0.645927 0.751982 O\n0.147659 0.329615 0.370573 O\n0.657554 0.849134 0.131078 O\n0.852940 0.664819 0.630555 O\n0.329915 0.149617 0.869152 O\n",
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{
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"created_at": "2022-09-04T14:47:23.552478Z",
"structure_string": "Fe8 Ge4 Se16\n1.0\n6.183079 0.000000 0.000000\n0.000000 7.344135 0.000000\n0.000000 0.000000 12.558086\nFe Ge Se\n8 4 16\ndirect\n0.497961 0.750000 0.727188 Fe\n0.502039 0.250000 0.272812 Fe\n0.000000 0.500000 0.500000 Fe\n0.002039 0.750000 0.227188 Fe\n0.997961 0.250000 0.772812 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.929269 0.250000 0.089771 Ge\n0.570731 0.250000 0.589771 Ge\n0.429269 0.750000 0.410229 Ge\n0.070731 0.750000 0.910229 Ge\n0.771492 0.508181 0.663284 Se\n0.728508 0.991819 0.163284 Se\n0.778034 0.250000 0.423091 Se\n0.228508 0.008181 0.336716 Se\n0.221966 0.750000 0.576909 Se\n0.721966 0.250000 0.923091 Se\n0.665708 0.750000 0.911166 Se\n0.834292 0.750000 0.411166 Se\n0.165708 0.250000 0.588834 Se\n0.334292 0.250000 0.088834 Se\n0.728508 0.508181 0.163284 Se\n0.278034 0.750000 0.076909 Se\n0.271492 0.491819 0.836716 Se\n0.771492 0.991819 0.663284 Se\n0.228508 0.491819 0.336716 Se\n0.271492 0.008181 0.836716 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Ge",
"Se"
],
"chemical_system": "Fe-Ge-Se",
"density": 5.825830279014768,
"density_atomic": 0.049100863701051434,
"volume": 570.2547346310818,
"volume_molar": 12.264836717874362,
"formula_full": "Fe8 Ge4 Se16",
"formula_reduced": "Fe2GeSe4",
"formula_anonymous": "AB2C4",
"energy": -153.46911049,
"energy_per_atom": -5.481039660357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.91711049,
"band_gap": 0.1246,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.1664493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.216000Z",
"spacegroup": 62
},
{
"id": "mp-30864",
"created_at": "2022-09-04T14:47:23.561469Z",
"structure_string": "Y4 Sn10 Rh6\n1.0\n2.231263 -13.304637 0.000000\n2.231263 13.304637 0.000000\n0.000000 0.000000 7.245634\nY Sn Rh\n4 10 6\ndirect\n0.476456 0.523544 0.237613 Y\n0.171843 0.828157 0.257026 Y\n0.523544 0.476456 0.737613 Y\n0.828157 0.171843 0.757026 Y\n0.705003 0.294997 0.549030 Sn\n0.596655 0.403345 0.109414 Sn\n0.047578 0.952422 0.402138 Sn\n0.952422 0.047578 0.902138 Sn\n0.709815 0.290185 0.977393 Sn\n0.290185 0.709815 0.477393 Sn\n0.294997 0.705003 0.049030 Sn\n0.879743 0.120257 0.233836 Sn\n0.120257 0.879743 0.733836 Sn\n0.403345 0.596655 0.609414 Sn\n0.394042 0.605958 0.982560 Rh\n0.777237 0.222763 0.265222 Rh\n0.222763 0.777237 0.765222 Rh\n0.050149 0.949851 0.017668 Rh\n0.605958 0.394042 0.482560 Rh\n0.949851 0.050149 0.517668 Rh\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Sn",
"Rh"
],
"chemical_system": "Rh-Sn-Y",
"density": 8.338234630472876,
"density_atomic": 0.046491099118533406,
"volume": 430.18987245296415,
"volume_molar": 12.953319827190983,
"formula_full": "Y4 Sn10 Rh6",
"formula_reduced": "Y2Sn5Rh3",
"formula_anonymous": "A2B3C5",
"energy": -124.37338095,
"energy_per_atom": -6.2186690475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.37338095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.099000Z",
"spacegroup": 36
}
]
}