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{
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{
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{
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"structure_string": "Li4 Cu2 P2 O8\n1.0\n5.073509 0.000000 0.000000\n0.000000 5.308636 0.000000\n0.000000 0.000000 6.233351\nLi Cu P O\n4 2 2 8\ndirect\n0.998554 0.324483 0.749715 Li\n0.498554 0.675517 0.750285 Li\n0.998554 0.324483 0.250285 Li\n0.498554 0.675517 0.249715 Li\n0.498388 0.190508 0.500000 Cu\n0.998388 0.809492 0.000000 Cu\n0.502737 0.177735 0.000000 P\n0.002737 0.822265 0.500000 P\n0.889882 0.683423 0.702110 O\n0.389882 0.316577 0.202110 O\n0.307830 0.803783 0.500000 O\n0.414173 0.896683 0.000000 O\n0.807830 0.196217 0.000000 O\n0.889882 0.683423 0.297890 O\n0.914173 0.103317 0.500000 O\n0.389882 0.316577 0.797890 O\n",
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{
"id": "mp-1104381",
"created_at": "2022-09-04T14:39:38.374501Z",
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{
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{
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"id": "mp-722401",
"created_at": "2022-09-04T14:39:38.345982Z",
"structure_string": "Zn2 H32 C12 S4 N8 Cl4\n1.0\n4.552960 6.627203 0.000000\n-4.552960 6.627203 0.000000\n0.000000 3.700386 12.090792\nZn H C S N Cl\n2 32 12 4 8 4\ndirect\n0.150441 0.849559 0.750000 Zn\n0.849559 0.150441 0.250000 Zn\n0.851399 0.621545 0.155140 H\n0.378455 0.148601 0.344860 H\n0.148601 0.378455 0.844860 H\n0.621545 0.851399 0.655140 H\n0.205020 0.742532 0.969426 H\n0.257468 0.794980 0.530574 H\n0.794980 0.257468 0.030574 H\n0.742532 0.205020 0.469426 H\n0.610084 0.747899 0.991917 H\n0.252101 0.389916 0.508083 H\n0.389916 0.252101 0.008083 H\n0.747899 0.610084 0.491917 H\n0.548439 0.892310 0.092601 H\n0.107690 0.451561 0.407399 H\n0.451561 0.107690 0.907399 H\n0.892310 0.548439 0.592601 H\n0.567538 0.658308 0.135780 H\n0.341692 0.432462 0.364220 H\n0.432462 0.341692 0.864220 H\n0.658308 0.567538 0.635780 H\n0.132188 0.462092 0.151000 H\n0.537908 0.867812 0.349000 H\n0.867812 0.537908 0.849000 H\n0.462092 0.132188 0.651000 H\n0.098032 0.664940 0.200879 H\n0.335060 0.901968 0.299121 H\n0.901968 0.335060 0.799121 H\n0.664940 0.098032 0.700879 H\n0.310683 0.554563 0.123741 H\n0.445437 0.689317 0.376259 H\n0.689317 0.445437 0.876259 H\n0.554563 0.310683 0.623741 H\n0.941724 0.756547 0.007022 C\n0.243453 0.058276 0.492978 C\n0.058276 0.243453 0.992978 C\n0.756547 0.941724 0.507022 C\n0.624198 0.755133 0.074758 C\n0.244867 0.375802 0.425242 C\n0.375802 0.244867 0.925242 C\n0.755133 0.624198 0.574758 C\n0.164272 0.589650 0.131590 C\n0.410350 0.835728 0.368410 C\n0.835728 0.410350 0.868410 C\n0.589650 0.164272 0.631590 C\n0.885082 0.897204 0.885185 S\n0.102796 0.114918 0.614815 S\n0.114918 0.102796 0.114815 S\n0.897204 0.885082 0.385185 S\n0.813773 0.704802 0.083639 N\n0.295198 0.186227 0.416361 N\n0.186227 0.295198 0.916361 N\n0.704802 0.813773 0.583639 N\n0.110756 0.697537 0.028038 N\n0.302463 0.889244 0.471962 N\n0.889244 0.302463 0.971962 N\n0.697537 0.110756 0.528038 N\n0.406585 0.803797 0.820510 Cl\n0.196203 0.593415 0.679490 Cl\n0.593415 0.196203 0.179490 Cl\n0.803797 0.406585 0.320510 Cl\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Zn",
"density": 1.5687905084848968,
"density_atomic": 0.08497336857404232,
"volume": 729.6403689819091,
"volume_molar": 7.0870919454635395,
"formula_full": "Zn2 H32 C12 S4 N8 Cl4",
"formula_reduced": "ZnH16C6S2(N2Cl)2",
"formula_anonymous": "AB2C2D4E6F16",
"energy": -336.9665909,
"energy_per_atom": -5.4349450145161295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.6105909,
"band_gap": 4.1405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.945000Z",
"spacegroup": 15
},
{
"id": "mp-1247476",
"created_at": "2022-09-04T14:39:38.349202Z",
"structure_string": "Mn2 Fe10 N8\n1.0\n6.626625 0.000000 0.000000\n0.000000 5.898441 0.000000\n0.000000 0.000000 4.615960\nMn Fe N\n2 10 8\ndirect\n0.750000 0.250000 0.771212 Mn\n0.250000 0.750000 0.228788 Mn\n0.554713 0.482055 0.251076 Fe\n0.945287 0.482055 0.251076 Fe\n0.554713 0.017945 0.251076 Fe\n0.945287 0.017945 0.251076 Fe\n0.445287 0.517945 0.748924 Fe\n0.054713 0.517945 0.748924 Fe\n0.445287 0.982055 0.748924 Fe\n0.054713 0.982055 0.748924 Fe\n0.750000 0.750000 0.672274 Fe\n0.250000 0.250000 0.327726 Fe\n0.750000 0.973582 0.967233 N\n0.750000 0.526418 0.967233 N\n0.250000 0.026418 0.032767 N\n0.250000 0.473582 0.032767 N\n0.499102 0.750000 0.465540 N\n0.000898 0.750000 0.465540 N\n0.500898 0.250000 0.534460 N\n0.999102 0.250000 0.534460 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"N"
],
"chemical_system": "Fe-Mn-N",
"density": 7.182297404741119,
"density_atomic": 0.11085067056648015,
"volume": 180.42290495667734,
"volume_molar": 5.4326606498860635,
"formula_full": "Mn2 Fe10 N8",
"formula_reduced": "MnFe5N4",
"formula_anonymous": "AB4C5",
"energy": -172.28202792000002,
"energy_per_atom": -8.614101396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.39402792000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.119413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.453000Z",
"spacegroup": 59
}
]
}