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"structure_string": "Ce1 Ge2 Rh2\n1.0\n-2.088282 2.088282 5.250194\n2.088282 -2.088282 5.250194\n2.088282 2.088282 -5.250194\nCe Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.622445 0.622445 0.000000 Ge\n0.377555 0.377555 0.000000 Ge\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Rh"
],
"chemical_system": "Ce-Ge-Rh",
"density": 8.90635520550851,
"density_atomic": 0.054595440134878166,
"volume": 91.58274001725214,
"volume_molar": 11.030483031407543,
"formula_full": "Ce1 Ge2 Rh2",
"formula_reduced": "Ce(GeRh)2",
"formula_anonymous": "AB2C2",
"energy": -34.19241736,
"energy_per_atom": -6.838483472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.19241736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6254454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.785000Z",
"spacegroup": 139
},
{
"id": "mp-863414",
"created_at": "2022-09-04T14:40:43.697633Z",
"structure_string": "Li4 Mn2 P6 O20\n1.0\n8.613343 0.000000 0.000000\n0.000000 4.674302 0.000000\n0.000000 1.296966 9.271846\nLi Mn P O\n4 2 6 20\ndirect\n0.920813 0.960189 0.376183 Li\n0.579187 0.960189 0.376183 Li\n0.420813 0.039811 0.623817 Li\n0.079187 0.039811 0.623817 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.670498 0.830259 P\n0.250000 0.599813 0.472539 P\n0.250000 0.468201 0.862552 P\n0.750000 0.531799 0.137448 P\n0.750000 0.400187 0.527461 P\n0.250000 0.329502 0.169741 P\n0.898181 0.851095 0.839810 O\n0.601819 0.851095 0.839810 O\n0.250000 0.747583 0.763986 O\n0.397550 0.773717 0.471186 O\n0.102450 0.773717 0.471186 O\n0.750000 0.689733 0.432972 O\n0.601944 0.718916 0.138002 O\n0.898056 0.718916 0.138002 O\n0.750000 0.423498 0.972754 O\n0.250000 0.503040 0.294258 O\n0.750000 0.496960 0.705742 O\n0.250000 0.576502 0.027246 O\n0.101944 0.281084 0.861998 O\n0.398056 0.281084 0.861998 O\n0.250000 0.310267 0.567028 O\n0.897550 0.226283 0.528814 O\n0.602450 0.226283 0.528814 O\n0.750000 0.252417 0.236014 O\n0.398181 0.148905 0.160190 O\n0.101819 0.148905 0.160190 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8623525802247185,
"density_atomic": 0.08572258493460568,
"volume": 373.29718911779804,
"volume_molar": 7.025150681811625,
"formula_full": "Li4 Mn2 P6 O20",
"formula_reduced": "Li2MnP3O10",
"formula_anonymous": "AB2C3D10",
"energy": -238.3238775,
"energy_per_atom": -7.447621171875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -221.2478775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.753000Z",
"spacegroup": 11
},
{
"id": "mp-756531",
"created_at": "2022-09-04T14:40:52.905764Z",
"structure_string": "Li1 Nd6 Cu2 O12\n1.0\n2.817389 8.346635 0.000000\n-2.817389 8.346635 0.000000\n0.000000 2.632639 6.228854\nLi Nd Cu O\n1 6 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.785024 0.785024 0.130765 Nd\n0.885109 0.885109 0.529054 Nd\n0.452387 0.452387 0.799202 Nd\n0.547613 0.547613 0.200798 Nd\n0.214976 0.214976 0.869235 Nd\n0.114891 0.114891 0.470946 Nd\n0.667666 0.667666 0.662979 Cu\n0.332334 0.332334 0.337021 Cu\n0.917298 0.418467 0.164710 O\n0.000000 0.500000 0.500000 O\n0.748859 0.251141 0.500000 O\n0.830795 0.347742 0.821262 O\n0.581533 0.082702 0.835290 O\n0.652258 0.169205 0.178738 O\n0.500000 0.000000 0.500000 O\n0.347742 0.830795 0.821262 O\n0.418467 0.917298 0.164710 O\n0.251141 0.748859 0.500000 O\n0.082702 0.581533 0.835290 O\n0.169205 0.652258 0.178738 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Nd",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nd-O",
"density": 6.753651840515349,
"density_atomic": 0.07168411219034929,
"volume": 292.9519437199251,
"volume_molar": 8.400942099985652,
"formula_full": "Li1 Nd6 Cu2 O12",
"formula_reduced": "LiNd6(CuO6)2",
"formula_anonymous": "AB2C6D12",
"energy": -162.21668955,
"energy_per_atom": -7.7246042642857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.97268955,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9990892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.669000Z",
"spacegroup": 12
}
]
}