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{
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{
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{
"id": "mp-1219742",
"created_at": "2022-09-04T14:43:00.257896Z",
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{
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{
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"structure_string": "Ca2 Ni8 O18\n1.0\n5.849899 0.000000 0.000000\n0.000000 8.228164 0.000000\n0.000000 7.863424 8.446598\nCa Ni O\n2 8 18\ndirect\n0.191893 0.500000 0.250000 Ca\n0.808107 0.500000 0.750000 Ca\n0.563418 0.131061 0.339234 Ni\n0.458128 0.699566 0.466641 Ni\n0.541872 0.699566 0.966641 Ni\n0.436582 0.131061 0.839234 Ni\n0.563418 0.868939 0.160766 Ni\n0.541872 0.300434 0.533359 Ni\n0.436582 0.868939 0.660766 Ni\n0.458128 0.300434 0.033359 Ni\n0.489315 0.000000 0.250000 O\n0.510685 0.000000 0.750000 O\n0.147855 0.329245 0.925911 O\n0.147752 0.741600 0.649755 O\n0.147752 0.258400 0.850245 O\n0.147855 0.670755 0.574089 O\n0.852145 0.670755 0.074089 O\n0.852248 0.258400 0.350245 O\n0.852248 0.741600 0.149755 O\n0.852145 0.329245 0.425911 O\n0.434515 0.599965 0.356382 O\n0.385128 0.824696 0.036830 O\n0.385128 0.175304 0.463170 O\n0.434515 0.400035 0.143618 O\n0.565485 0.599965 0.856382 O\n0.614872 0.175304 0.963170 O\n0.614872 0.824696 0.536830 O\n0.565485 0.400035 0.643618 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 3.4213739179755844,
"density_atomic": 0.06886917791606263,
"volume": 406.567942979169,
"volume_molar": 8.744319218300747,
"formula_full": "Ca2 Ni8 O18",
"formula_reduced": "CaNi4O9",
"formula_anonymous": "AB4C9",
"energy": -163.03755017,
"energy_per_atom": -5.822769648928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.81155017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.169000Z",
"spacegroup": 13
},
{
"id": "mp-33326",
"created_at": "2022-09-04T14:42:59.954345Z",
"structure_string": "Li24 Mn8 P16\n1.0\n5.778731 0.000000 0.000000\n0.000000 11.537276 0.000000\n0.000000 0.000000 11.594732\nLi Mn P\n24 8 16\ndirect\n0.002046 0.625003 0.752574 Li\n0.001762 0.875078 0.749153 Li\n0.998238 0.875078 0.250847 Li\n0.995183 0.375722 0.745279 Li\n0.004817 0.375722 0.254721 Li\n0.500000 0.369651 0.000000 Li\n0.504958 0.875865 0.748407 Li\n0.504817 0.624278 0.745279 Li\n0.495042 0.875865 0.251593 Li\n0.500000 0.130543 0.000000 Li\n0.497954 0.374997 0.752574 Li\n0.501762 0.124922 0.250847 Li\n0.498238 0.124922 0.749153 Li\n0.500000 0.124514 0.500000 Li\n0.502046 0.374997 0.247426 Li\n0.500000 0.625256 0.500000 Li\n0.495183 0.624278 0.254721 Li\n0.000000 0.869457 0.000000 Li\n0.004958 0.124135 0.251593 Li\n0.995042 0.124135 0.748407 Li\n0.000000 0.875486 0.500000 Li\n0.000000 0.630349 0.000000 Li\n0.997954 0.625003 0.247426 Li\n0.000000 0.374744 0.500000 Li\n0.500000 0.880741 0.000000 Mn\n0.500000 0.875047 0.500000 Mn\n0.500000 0.375013 0.500000 Mn\n0.500000 0.618947 0.000000 Mn\n0.000000 0.119259 0.000000 Mn\n0.000000 0.124953 0.500000 Mn\n0.000000 0.381053 0.000000 Mn\n0.000000 0.624987 0.500000 Mn\n0.283511 0.749993 0.886638 P\n0.246301 0.749461 0.386041 P\n0.216489 0.250007 0.886638 P\n0.253699 0.250539 0.386041 P\n0.250000 0.000000 0.112784 P\n0.250000 0.000000 0.614557 P\n0.250000 0.500000 0.113171 P\n0.250000 0.500000 0.613892 P\n0.716489 0.749993 0.113362 P\n0.750000 0.000000 0.887216 P\n0.753699 0.749461 0.613959 P\n0.750000 0.000000 0.385443 P\n0.783511 0.250007 0.113362 P\n0.750000 0.500000 0.886829 P\n0.746301 0.250539 0.613959 P\n0.750000 0.500000 0.386108 P\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Mn",
"P"
],
"chemical_system": "Li-Mn-P",
"density": 2.366484009710677,
"density_atomic": 0.06209330292739522,
"volume": 773.030226079706,
"volume_molar": 9.698535069138776,
"formula_full": "Li24 Mn8 P16",
"formula_reduced": "Li3MnP2",
"formula_anonymous": "AB2C3",
"energy": -230.96411094,
"energy_per_atom": -4.81175231125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.96411094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.8657785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.760000Z",
"spacegroup": 17
}
]
}