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{
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{
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{
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"structure_string": "Mo8 P8 Pb4 O48\n1.0\n12.580860 0.000000 0.000000\n0.000000 6.434620 0.000000\n0.000000 0.354733 12.065761\nMo P Pb O\n8 8 4 48\ndirect\n0.871180 0.248871 0.904457 Mo\n0.371180 0.751129 0.595543 Mo\n0.384825 0.252681 0.901861 Mo\n0.628820 0.248871 0.404457 Mo\n0.615175 0.747319 0.098139 Mo\n0.128820 0.751129 0.095543 Mo\n0.884825 0.747319 0.598139 Mo\n0.115175 0.252681 0.401861 Mo\n0.436438 0.244178 0.612315 P\n0.375482 0.755804 0.960190 P\n0.063562 0.244178 0.112315 P\n0.936438 0.755822 0.887685 P\n0.624518 0.244196 0.039810 P\n0.124518 0.755804 0.460190 P\n0.875482 0.244196 0.539810 P\n0.563562 0.755822 0.387685 P\n0.622778 0.009778 0.768328 Pb\n0.877222 0.009778 0.268328 Pb\n0.377222 0.990222 0.231672 Pb\n0.122778 0.990222 0.731672 Pb\n0.990437 0.236005 0.830992 O\n0.908210 0.443974 0.601785 O\n0.744935 0.236717 0.024510 O\n0.357163 0.066803 0.586264 O\n0.365035 0.218808 0.044473 O\n0.490437 0.763995 0.669008 O\n0.257547 0.244307 0.846814 O\n0.546348 0.205820 0.561184 O\n0.453652 0.794180 0.438816 O\n0.382789 0.446500 0.568061 O\n0.865035 0.781192 0.455527 O\n0.642837 0.933197 0.413736 O\n0.724959 0.267920 0.299650 O\n0.882789 0.553500 0.931939 O\n0.953652 0.205820 0.061184 O\n0.408210 0.556026 0.898215 O\n0.255065 0.763283 0.975490 O\n0.042086 0.250957 0.239102 O\n0.591790 0.443974 0.101785 O\n0.587295 0.058953 0.117274 O\n0.564023 0.238075 0.928091 O\n0.912705 0.058953 0.617274 O\n0.009563 0.763995 0.169008 O\n0.857163 0.933197 0.913736 O\n0.935977 0.238075 0.428091 O\n0.457914 0.250957 0.739102 O\n0.244935 0.763283 0.475490 O\n0.775041 0.267920 0.799650 O\n0.224959 0.732080 0.200350 O\n0.142837 0.066803 0.086264 O\n0.091790 0.556026 0.398215 O\n0.435977 0.761925 0.071909 O\n0.046348 0.794180 0.938816 O\n0.117211 0.446500 0.068061 O\n0.634965 0.781192 0.955527 O\n0.064023 0.761925 0.571909 O\n0.742453 0.755693 0.153186 O\n0.957914 0.749043 0.760898 O\n0.757547 0.755693 0.653186 O\n0.617211 0.553500 0.431939 O\n0.275041 0.732080 0.700350 O\n0.509563 0.236005 0.330992 O\n0.755065 0.236717 0.524510 O\n0.134965 0.218808 0.544473 O\n0.542086 0.749043 0.260898 O\n0.242453 0.244307 0.346814 O\n0.412705 0.941047 0.882726 O\n0.087295 0.941047 0.382726 O\n",
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"elements": [
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"O"
],
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"density": 4.44066318714105,
"density_atomic": 0.06961790662877412,
"volume": 976.7601942212749,
"volume_molar": 8.650275556419787,
"formula_full": "Mo8 P8 Pb4 O48",
"formula_reduced": "Mo2P2PbO12",
"formula_anonymous": "AB2C2D12",
"energy": -535.32008922,
"energy_per_atom": -7.872354253235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.72808922,
"band_gap": 2.4068,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.433000Z",
"spacegroup": 14
},
{
"id": "mp-675921",
"created_at": "2022-09-04T14:43:53.611815Z",
"structure_string": "Ce3 N1 F6\n1.0\n-4.024099 0.000000 0.000000\n-0.005810 -5.930577 0.000000\n1.797557 2.923868 6.270204\nCe N F\n3 1 6\ndirect\n0.000068 0.991045 0.974787 Ce\n0.367231 0.290558 0.663931 Ce\n0.658986 0.691914 0.362030 Ce\n0.890799 0.054431 0.672134 N\n0.158902 0.443233 0.373738 F\n0.830206 0.562443 0.659209 F\n0.459568 0.741194 0.913182 F\n0.478169 0.063755 0.310182 F\n0.037816 0.688218 0.153374 F\n0.525553 0.267561 0.019727 F\n",
"nsites": 10,
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"elements": [
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"N",
"F"
],
"chemical_system": "Ce-F-N",
"density": 6.084933037366442,
"density_atomic": 0.06682711671131537,
"volume": 149.63985418073213,
"volume_molar": 9.011522651822434,
"formula_full": "Ce3 N1 F6",
"formula_reduced": "Ce3NF6",
"formula_anonymous": "AB3C6",
"energy": -74.74390462999999,
"energy_per_atom": -7.474390462999999,
"energy_above_hull": null,
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"energy_uncorrected": -71.61090463,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.14629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.456000Z",
"spacegroup": 1
},
{
"id": "mp-1096383",
"created_at": "2022-09-04T14:43:53.613391Z",
"structure_string": "Ga1 Re1 Tc2\n1.0\n-4.686640 5.352483 7.445822\n4.686640 -5.352483 7.445822\n4.686640 5.352483 -7.445822\nGa Re Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Re\n0.000000 0.266549 0.266549 Tc\n0.000000 0.733451 0.733451 Tc\n",
"nsites": 4,
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"elements": [
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"Re",
"Tc"
],
"chemical_system": "Ga-Re-Tc",
"density": 1.004455581848272,
"density_atomic": 0.005353902509812043,
"volume": 747.1185724187619,
"volume_molar": 112.48133018790095,
"formula_full": "Ga1 Re1 Tc2",
"formula_reduced": "GaReTc2",
"formula_anonymous": "ABC2",
"energy": -21.50942744,
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"energy_uncorrected": -21.50942744,
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"updated_at": "2021-11-28T01:36:31.647000Z",
"spacegroup": 71
}
]
}