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"structure_string": "Cu8 P4 H4 O20\n1.0\n-0.006993 0.000000 5.945762\n8.121698 0.000000 -0.009723\n0.000000 8.518928 0.000000\nCu P H O\n8 4 4 20\ndirect\n0.251382 0.500167 0.002856 Cu\n0.751382 0.000167 0.497144 Cu\n0.748618 0.499833 0.997144 Cu\n0.248618 0.999833 0.502856 Cu\n0.988001 0.861517 0.874006 Cu\n0.488001 0.361517 0.625994 Cu\n0.011999 0.138483 0.125994 Cu\n0.511999 0.638483 0.374006 Cu\n0.494520 0.731513 0.751510 P\n0.994520 0.231513 0.748490 P\n0.505480 0.268487 0.248490 P\n0.005480 0.768487 0.251510 P\n0.010790 0.579887 0.793252 H\n0.510790 0.079887 0.706748 H\n0.989210 0.420113 0.206748 H\n0.489210 0.920113 0.293252 H\n0.499268 0.633123 0.910931 O\n0.999268 0.133123 0.589069 O\n0.500732 0.366877 0.089069 O\n0.000732 0.866877 0.410931 O\n0.292469 0.849542 0.747528 O\n0.792469 0.349542 0.752472 O\n0.707531 0.150458 0.252472 O\n0.207531 0.650458 0.247528 O\n0.471688 0.601860 0.616412 O\n0.971688 0.101860 0.883588 O\n0.528312 0.398140 0.383588 O\n0.028312 0.898140 0.116412 O\n0.003715 0.625353 0.900418 O\n0.503715 0.125353 0.599582 O\n0.996285 0.374647 0.099582 O\n0.496285 0.874647 0.400418 O\n0.715040 0.830733 0.732521 O\n0.215040 0.330733 0.767479 O\n0.284960 0.169267 0.267479 O\n0.784960 0.669267 0.232521 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P",
"density": 3.8600839670234164,
"density_atomic": 0.08751123382145241,
"volume": 411.3757563223271,
"volume_molar": 6.881563082845871,
"formula_full": "Cu8 P4 H4 O20",
"formula_reduced": "Cu2PHO5",
"formula_anonymous": "ABC2D5",
"energy": -226.61516167,
"energy_per_atom": -6.294865601944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.87516167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.001045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.789000Z",
"spacegroup": 14
},
{
"id": "mp-32024",
"created_at": "2022-09-04T14:48:27.793970Z",
"structure_string": "Li6 Mn4 P6 O24\n1.0\n4.380973 7.494935 0.000000\n-4.380973 7.494935 0.000000\n0.000000 5.093320 7.266920\nLi Mn P O\n6 4 6 24\ndirect\n0.890121 0.746254 0.697397 Li\n0.372933 0.628318 0.744661 Li\n0.035367 0.361499 0.169446 Li\n0.361499 0.035367 0.669446 Li\n0.628318 0.372933 0.244661 Li\n0.746254 0.890121 0.197397 Li\n0.359930 0.849408 0.352929 Mn\n0.652448 0.148615 0.642371 Mn\n0.849408 0.359930 0.852929 Mn\n0.148615 0.652448 0.142371 Mn\n0.951048 0.048216 0.267301 P\n0.533478 0.744281 0.953485 P\n0.475546 0.242746 0.032565 P\n0.744281 0.533478 0.453485 P\n0.242746 0.475546 0.532565 P\n0.048216 0.951048 0.767301 P\n0.043520 0.487198 0.675820 O\n0.044141 0.771683 0.945635 O\n0.901510 0.968852 0.706390 O\n0.386167 0.278918 0.575793 O\n0.591111 0.729657 0.411225 O\n0.623669 0.288415 0.042668 O\n0.278918 0.386167 0.075793 O\n0.527850 0.251881 0.835416 O\n0.551269 0.929770 0.792428 O\n0.288415 0.623669 0.542668 O\n0.381697 0.705933 0.943623 O\n0.491837 0.739311 0.141954 O\n0.251881 0.527850 0.335416 O\n0.123678 0.007728 0.308290 O\n0.968852 0.901510 0.206390 O\n0.729657 0.591111 0.911225 O\n0.007728 0.123678 0.808290 O\n0.248953 0.916046 0.625059 O\n0.916046 0.248953 0.125059 O\n0.929770 0.551269 0.292428 O\n0.705933 0.381697 0.443623 O\n0.739311 0.491837 0.641954 O\n0.771683 0.044141 0.445635 O\n0.487198 0.043520 0.175820 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8923415617404666,
"density_atomic": 0.08381874792544422,
"volume": 477.22020419082764,
"volume_molar": 7.184718107882765,
"formula_full": "Li6 Mn4 P6 O24",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -300.68948654,
"energy_per_atom": -7.517237163500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.52948654,
"band_gap": 0.7329999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9994459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.321000Z",
"spacegroup": 9
}
]
}