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{
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{
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{
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"structure_string": "Ba6 Zr2 F20\n1.0\n5.576836 -6.748209 0.000000\n5.576836 6.748209 0.000000\n0.000000 0.000000 6.191562\nBa Zr F\n6 2 20\ndirect\n0.826561 0.602703 0.750000 Ba\n0.173439 0.397297 0.250000 Ba\n0.397297 0.173439 0.750000 Ba\n0.602703 0.826561 0.250000 Ba\n0.888421 0.111579 0.750000 Ba\n0.111579 0.888421 0.250000 Ba\n0.322154 0.677846 0.750000 Zr\n0.677846 0.322154 0.250000 Zr\n0.138185 0.138185 0.500000 F\n0.861815 0.861815 0.500000 F\n0.861815 0.861815 0.000000 F\n0.138185 0.138185 0.000000 F\n0.115132 0.651219 0.540762 F\n0.884868 0.348781 0.459238 F\n0.884868 0.348781 0.040762 F\n0.348781 0.884868 0.959238 F\n0.115132 0.651219 0.959238 F\n0.651219 0.115132 0.040762 F\n0.651219 0.115132 0.459238 F\n0.348781 0.884868 0.540762 F\n0.246290 0.431484 0.750000 F\n0.753710 0.568516 0.250000 F\n0.568516 0.753710 0.750000 F\n0.431484 0.246290 0.250000 F\n0.602490 0.397510 0.541943 F\n0.397510 0.602490 0.458057 F\n0.397510 0.602490 0.041943 F\n0.602490 0.397510 0.958057 F\n",
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{
"id": "mp-756527",
"created_at": "2022-09-04T14:40:11.943380Z",
"structure_string": "Li4 Fe4 O8\n1.0\n-2.945212 2.947540 4.256548\n2.945212 -2.947540 4.256548\n2.945212 2.947540 -4.256548\nLi Fe O\n4 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.726655 0.250000 0.476655 O\n0.258840 0.258840 0.500000 O\n0.258840 0.758840 0.000000 O\n0.273345 0.750000 0.523345 O\n0.748374 0.750000 0.998374 O\n0.741160 0.741160 0.500000 O\n0.741160 0.241160 0.000000 O\n0.251626 0.250000 0.001626 O\n",
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{
"id": "mp-1035508",
"created_at": "2022-09-04T14:40:11.977658Z",
"structure_string": "Mg14 Cd1 Fe1 O16\n1.0\n8.612702 0.000000 0.000000\n0.000000 8.612702 0.000000\n0.000000 0.000000 4.311195\nMg Cd Fe O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249585 0.500000 Mg\n0.000000 0.750415 0.500000 Mg\n0.500000 0.244775 0.500000 Mg\n0.500000 0.755225 0.500000 Mg\n0.249585 0.000000 0.500000 Mg\n0.244775 0.500000 0.500000 Mg\n0.750415 0.000000 0.500000 Mg\n0.755225 0.500000 0.500000 Mg\n0.248186 0.248186 0.000000 Mg\n0.248186 0.751814 0.000000 Mg\n0.751814 0.248186 0.000000 Mg\n0.751814 0.751814 0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Fe\n0.251849 0.000000 0.000000 O\n0.235013 0.500000 0.000000 O\n0.748151 0.000000 0.000000 O\n0.764987 0.500000 0.000000 O\n0.250419 0.250419 0.500000 O\n0.250419 0.749581 0.500000 O\n0.749581 0.250419 0.500000 O\n0.749581 0.749581 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.251849 0.000000 O\n0.000000 0.748151 0.000000 O\n0.500000 0.235013 0.000000 O\n0.500000 0.764987 0.000000 O\n",
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{
"id": "mp-1235309",
"created_at": "2022-09-04T14:40:12.466084Z",
"structure_string": "Li1 Ho2 Cu1 Si4 O12\n1.0\n4.992121 -0.018374 0.415347\n1.399943 6.310046 3.127624\n-0.014960 0.066298 7.963307\nLi Ho Cu Si O\n1 2 1 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.011913 0.785185 0.427574 Ho\n0.988087 0.214815 0.572426 Ho\n0.000000 0.000000 0.000000 Cu\n0.581189 0.595931 0.213072 Si\n0.418811 0.404069 0.786928 Si\n0.427083 0.186784 0.220641 Si\n0.572917 0.813216 0.779359 Si\n0.304247 0.772461 0.204064 O\n0.695753 0.227539 0.795936 O\n0.296469 0.308362 0.002553 O\n0.703531 0.691638 0.997447 O\n0.188912 0.444445 0.634733 O\n0.811088 0.555555 0.365267 O\n0.306098 0.988278 0.786022 O\n0.693902 0.011722 0.213978 O\n0.518211 0.359014 0.276400 O\n0.481789 0.640986 0.723600 O\n0.196884 0.085489 0.368484 O\n0.803116 0.914511 0.631516 O\n",
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{
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"structure_string": "Eu10 P6 Cl2 O24\n1.0\n4.984329 -8.633111 0.000000\n4.984329 8.633111 0.000000\n0.000000 0.000000 7.204706\nEu P Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 0.998531 Eu\n0.745855 0.754543 0.750000 Eu\n0.254145 0.245457 0.250000 Eu\n0.991312 0.745855 0.250000 Eu\n0.754543 0.008688 0.250000 Eu\n0.666667 0.333333 0.001469 Eu\n0.245457 0.991312 0.750000 Eu\n0.008688 0.254145 0.750000 Eu\n0.333333 0.666667 0.501469 Eu\n0.666667 0.333333 0.498531 Eu\n0.372089 0.964649 0.250000 P\n0.407440 0.372089 0.750000 P\n0.035351 0.407440 0.250000 P\n0.592560 0.627911 0.250000 P\n0.627911 0.035351 0.750000 P\n0.964649 0.592560 0.750000 P\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.266047 0.908452 0.424789 O\n0.266047 0.908452 0.075211 O\n0.117978 0.588084 0.250000 O\n0.478666 0.144199 0.250000 O\n0.642405 0.733953 0.075211 O\n0.855801 0.334467 0.250000 O\n0.144199 0.665533 0.750000 O\n0.588084 0.470106 0.750000 O\n0.733953 0.091548 0.924789 O\n0.529894 0.117978 0.750000 O\n0.470106 0.882022 0.250000 O\n0.908452 0.642405 0.924789 O\n0.357595 0.266047 0.924789 O\n0.091548 0.357595 0.075211 O\n0.521334 0.855801 0.750000 O\n0.357595 0.266047 0.575211 O\n0.411916 0.529894 0.250000 O\n0.334467 0.478666 0.750000 O\n0.733953 0.091548 0.575211 O\n0.908452 0.642405 0.575211 O\n0.642405 0.733953 0.424789 O\n0.665533 0.521334 0.250000 O\n0.882022 0.411916 0.750000 O\n0.091548 0.357595 0.424789 O\n",
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{
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"structure_string": "Ga2 Fe1 P3 O12\n1.0\n2.491393 4.360250 0.000000\n-2.491393 4.360250 0.000000\n0.000000 0.022282 11.282663\nGa Fe P O\n2 1 3 12\ndirect\n0.541535 0.000278 0.665106 Ga\n0.999722 0.458465 0.334894 Ga\n0.453856 0.546144 0.000000 Fe\n0.458327 0.541673 0.500000 P\n0.543009 0.002140 0.169323 P\n0.997860 0.456991 0.830677 P\n0.588263 0.314754 0.605765 O\n0.316142 0.094688 0.275059 O\n0.088738 0.587568 0.936943 O\n0.685246 0.411737 0.394235 O\n0.905312 0.683858 0.724941 O\n0.412432 0.911262 0.063057 O\n0.409828 0.857367 0.540351 O\n0.859633 0.727462 0.207863 O\n0.732053 0.406930 0.870006 O\n0.142633 0.590172 0.459649 O\n0.272538 0.140367 0.792137 O\n0.593070 0.267947 0.129994 O\n",
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"formula_reduced": "Ba3CCl4O3",
"formula_anonymous": "AB3C3D4",
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"energy_uncorrected": -255.13877452,
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"updated_at": "2021-11-28T01:34:48.456000Z",
"spacegroup": 62
},
{
"id": "mp-863705",
"created_at": "2022-09-04T14:40:12.761952Z",
"structure_string": "Pm2 Mg1 Ga1\n1.0\n0.000000 3.747205 3.747205\n3.747205 0.000000 3.747205\n3.747205 3.747205 0.000000\nPm Mg Ga\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Pm",
"density": 6.059818737643923,
"density_atomic": 0.03801085486557068,
"volume": 105.23309760189329,
"volume_molar": 15.843213159235498,
"formula_full": "Pm2 Mg1 Ga1",
"formula_reduced": "Pm2MgGa",
"formula_anonymous": "ABC2",
"energy": -15.48552585,
"energy_per_atom": -3.8713814625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -15.48552585,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:49.441000Z",
"spacegroup": 225
},
{
"id": "mp-1043752",
"created_at": "2022-09-04T14:40:11.952496Z",
"structure_string": "Sr4 Al2 Cr2 Cu4 O14\n1.0\n11.483186 3.826770 0.000000\n-11.483186 3.826770 0.000000\n0.000000 3.743271 3.870169\nSr Al Cr Cu O\n4 2 2 4 14\ndirect\n0.661469 0.872187 0.972805 Sr\n0.338015 0.128637 0.007863 Sr\n0.128637 0.338015 0.007863 Sr\n0.872187 0.661469 0.972805 Sr\n0.002164 0.502974 0.986795 Al\n0.502974 0.002164 0.986795 Al\n0.309593 0.309593 0.466603 Cr\n0.676812 0.676812 0.603283 Cr\n0.554757 0.943849 0.487595 Cu\n0.446533 0.061143 0.482599 Cu\n0.061143 0.446533 0.482599 Cu\n0.943849 0.554757 0.487595 Cu\n0.637356 0.637356 0.981622 O\n0.364601 0.364601 0.788454 O\n0.731061 0.124186 0.631175 O\n0.269250 0.876715 0.983985 O\n0.876715 0.269250 0.983985 O\n0.124186 0.731061 0.631175 O\n0.383882 0.773494 0.332574 O\n0.619297 0.231679 0.985304 O\n0.231679 0.619297 0.985304 O\n0.773494 0.383882 0.332574 O\n0.131355 0.282728 0.514987 O\n0.867038 0.726299 0.412795 O\n0.726299 0.867038 0.412795 O\n0.282728 0.131355 0.514987 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Al",
"Cr",
"Cu",
"O"
],
"chemical_system": "Al-Cr-Cu-O-Sr",
"density": 4.816597001736345,
"density_atomic": 0.07643964515633947,
"volume": 340.13763338151375,
"volume_molar": 7.8782950230644255,
"formula_full": "Sr4 Al2 Cr2 Cu4 O14",
"formula_reduced": "Sr2AlCrCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -178.00730613000002,
"energy_per_atom": -6.846434851153846,
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"energy_uncorrected": -164.39130613,
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"total_magnetization": 5.8373364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.978000Z",
"spacegroup": 8
}
]
}