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{
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{
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{
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"created_at": "2022-09-04T14:48:05.065873Z",
"structure_string": "P4 Pt1 F12\n1.0\n-4.217740 4.217740 4.217740\n4.217740 -4.217740 4.217740\n4.217740 4.217740 -4.217740\nP Pt F\n4 1 12\ndirect\n0.691087 0.691087 0.691087 P\n0.000000 0.308913 0.000000 P\n0.308913 0.000000 0.000000 P\n0.000000 0.000000 0.308913 P\n0.000000 0.000000 0.000000 Pt\n0.799928 0.799928 0.281909 F\n0.518018 0.718091 0.518018 F\n0.000000 0.481982 0.200072 F\n0.200072 0.000000 0.481982 F\n0.481982 0.000000 0.200072 F\n0.518018 0.518018 0.718091 F\n0.799928 0.281909 0.799928 F\n0.481982 0.200072 0.000000 F\n0.200072 0.481982 0.000000 F\n0.000000 0.200072 0.481982 F\n0.718091 0.518018 0.518018 F\n0.281909 0.799928 0.799928 F\n",
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"formula_full": "P4 Pt1 F12",
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{
"id": "mp-1233215",
"created_at": "2022-09-04T14:48:05.329956Z",
"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.569596 -2.785425 2.513835\n5.054952 -3.603550 -2.785336\n4.145822 -3.239468 5.781221\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.484197 0.993278 0.496688 Rb\n0.238308 0.231779 0.013389 Mg\n0.966168 0.516510 0.031154 Cu\n0.511326 0.811784 0.981951 Cu\n0.757664 0.540717 0.747242 H\n0.211506 0.426201 0.260218 H\n0.696532 0.649717 0.881195 H\n0.074830 0.237031 0.703951 S\n0.914951 0.774963 0.306428 S\n0.764740 0.107646 0.766394 O\n0.196153 0.446772 0.766317 O\n0.225216 0.941215 0.209189 O\n0.792991 0.542121 0.278185 O\n0.692520 0.499622 0.885523 O\n0.242317 0.469801 0.122978 O\n0.148108 0.063833 0.813199 O\n0.819007 0.934233 0.205407 O\n0.171557 0.321185 0.500351 O\n0.857700 0.722987 0.509242 O\n",
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"formula_full": "Rb1 Mg1 Cu2 H3 S2 O10",
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{
"id": "mp-1520259",
"created_at": "2022-09-04T14:48:01.497345Z",
"structure_string": "K1 La1 Gd1 Sb1 O6\n1.0\n-0.000000 -4.215405 -4.215405\n4.215405 -0.000000 -4.215405\n4.215405 -4.215405 -0.000000\nK La Gd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.000000 -0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.735857 0.264143 0.264143 O\n0.264143 0.735857 0.735857 O\n0.735857 0.264143 0.735857 O\n0.264143 0.735857 0.264143 O\n0.735857 0.735857 0.264143 O\n0.264143 0.264143 0.735857 O\n",
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{
"id": "mp-1103440",
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"structure_string": "Gd4 Zn4 Rh4\n1.0\n4.094430 0.000000 0.000000\n0.000000 7.030941 0.000000\n0.000000 0.000000 8.198763\nGd Zn Rh\n4 4 4\ndirect\n0.250000 0.037442 0.315905 Gd\n0.250000 0.537442 0.184095 Gd\n0.750000 0.962558 0.684095 Gd\n0.750000 0.462558 0.815905 Gd\n0.250000 0.636406 0.562881 Zn\n0.250000 0.136406 0.937119 Zn\n0.750000 0.363594 0.437119 Zn\n0.750000 0.863594 0.062881 Zn\n0.250000 0.257101 0.622368 Rh\n0.250000 0.757101 0.877632 Rh\n0.750000 0.742899 0.377632 Rh\n0.750000 0.242899 0.122368 Rh\n",
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{
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{
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"structure_string": "Li1 Mg14 Co1\n1.0\n6.291737 -0.055943 0.000000\n-3.194317 5.532718 0.000000\n0.000000 0.000000 9.834062\nLi Mg Co\n1 14 1\ndirect\n0.165333 0.832666 0.125000 Li\n0.169824 0.334911 0.625000 Mg\n0.172859 0.836429 0.625000 Mg\n0.677608 0.342168 0.125000 Mg\n0.665300 0.330005 0.625000 Mg\n0.677608 0.835439 0.125000 Mg\n0.665300 0.835294 0.625000 Mg\n0.320487 0.169171 0.355404 Mg\n0.320487 0.169171 0.894596 Mg\n0.320487 0.651317 0.355404 Mg\n0.320487 0.651317 0.894596 Mg\n0.844866 0.172433 0.361605 Mg\n0.844866 0.172433 0.888395 Mg\n0.833532 0.666767 0.377715 Mg\n0.833532 0.666767 0.872285 Mg\n0.167424 0.333712 0.125000 Co\n",
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{
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{
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"id": "mp-1247344",
"created_at": "2022-09-04T14:48:07.897041Z",
"structure_string": "Ca6 Sc2 N6\n1.0\n7.559183 0.000094 0.000000\n-3.779523 6.546521 0.000000\n0.000000 0.000000 5.029495\nCa Sc N\n6 2 6\ndirect\n0.933787 0.669184 0.250000 Ca\n0.735431 0.066213 0.250000 Ca\n0.330788 0.264584 0.250000 Ca\n0.066213 0.330816 0.750000 Ca\n0.264569 0.933787 0.750000 Ca\n0.669212 0.735416 0.750000 Ca\n0.666666 0.333328 0.750000 Sc\n0.333334 0.666672 0.250000 Sc\n0.918179 0.623921 0.750000 N\n0.705764 0.081820 0.750000 N\n0.376054 0.294245 0.750000 N\n0.081821 0.376079 0.250000 N\n0.294236 0.918180 0.250000 N\n0.623946 0.705755 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sc",
"N"
],
"chemical_system": "Ca-N-Sc",
"density": 2.7648839390105806,
"density_atomic": 0.056249039694459,
"volume": 248.89313801705876,
"volume_molar": 10.706210795263106,
"formula_full": "Ca6 Sc2 N6",
"formula_reduced": "Ca3ScN3",
"formula_anonymous": "AB3C3",
"energy": -88.91483293,
"energy_per_atom": -6.351059495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.74883293,
"band_gap": 0.3366000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.460000Z",
"spacegroup": 176
}
]
}