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{
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{
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{
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"structure_string": "Nb2 P2 Cl20\n1.0\n7.347821 0.000000 0.000000\n-2.128229 7.290841 0.000000\n-0.285097 -0.363645 14.168871\nNb P Cl\n2 2 20\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.380553 0.591828 0.760715 P\n0.619447 0.408172 0.239285 P\n0.293864 0.078895 0.920991 Cl\n0.706136 0.921105 0.079009 Cl\n0.111602 0.268880 0.099414 Cl\n0.888398 0.731120 0.900586 Cl\n0.126761 0.827216 0.109151 Cl\n0.873239 0.172784 0.890849 Cl\n0.225140 0.290248 0.477405 Cl\n0.774860 0.709752 0.522595 Cl\n0.230033 0.846219 0.455432 Cl\n0.769967 0.153781 0.544568 Cl\n0.102023 0.007657 0.660627 Cl\n0.897977 0.992343 0.339373 Cl\n0.658384 0.411588 0.103411 Cl\n0.341616 0.588412 0.896589 Cl\n0.864760 0.476479 0.306342 Cl\n0.135240 0.523521 0.693658 Cl\n0.473207 0.164121 0.276021 Cl\n0.526793 0.835879 0.723979 Cl\n0.480577 0.584750 0.273775 Cl\n0.519423 0.415250 0.726225 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"P",
"Cl"
],
"chemical_system": "Cl-Nb-P",
"density": 2.0931870036423748,
"density_atomic": 0.03161839351798656,
"volume": 759.0518470316106,
"volume_molar": 19.04632111234311,
"formula_full": "Nb2 P2 Cl20",
"formula_reduced": "NbPCl10",
"formula_anonymous": "ABC10",
"energy": -102.93322530999998,
"energy_per_atom": -4.288884387916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -90.65322531,
"band_gap": 2.2683,
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"total_magnetization": 0.0021591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.973000Z",
"spacegroup": 2
},
{
"id": "mp-21733",
"created_at": "2022-09-04T14:45:25.211099Z",
"structure_string": "Sr8 In16 Se32\n1.0\n0.000000 11.179271 11.200029\n6.848878 0.000000 11.200029\n6.848878 11.179271 0.000000\nSr In Se\n8 16 32\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.002725 0.497275 0.002725 Sr\n0.497275 0.002725 0.497275 Sr\n0.247275 0.752725 0.247275 Sr\n0.752725 0.247275 0.752725 Sr\n0.267220 0.091728 0.982321 In\n0.658731 0.982321 0.091728 In\n0.982321 0.658731 0.267220 In\n0.091728 0.267220 0.658731 In\n0.982780 0.158272 0.267679 In\n0.591269 0.267679 0.158272 In\n0.267679 0.591269 0.982780 In\n0.158272 0.982780 0.591269 In\n0.510973 0.762144 0.237875 In\n0.489008 0.237875 0.762144 In\n0.237875 0.489008 0.510973 In\n0.762144 0.510973 0.489008 In\n0.739027 0.487856 0.012125 In\n0.760992 0.012125 0.487856 In\n0.012125 0.760992 0.739027 In\n0.487856 0.739027 0.760992 In\n0.765952 0.807798 0.480632 Se\n0.945619 0.480632 0.807798 Se\n0.480632 0.945619 0.765951 Se\n0.807798 0.765952 0.945619 Se\n0.484049 0.442202 0.769368 Se\n0.304381 0.769368 0.442202 Se\n0.769368 0.304381 0.484048 Se\n0.442202 0.484049 0.304381 Se\n0.978297 0.457321 0.273841 Se\n0.290542 0.273841 0.457321 Se\n0.273841 0.290542 0.978297 Se\n0.457321 0.978297 0.290542 Se\n0.271703 0.792679 0.976159 Se\n0.959458 0.976159 0.792679 Se\n0.976159 0.959458 0.271703 Se\n0.792679 0.271703 0.959458 Se\n0.714068 0.036122 0.215967 Se\n0.033843 0.215967 0.036122 Se\n0.215967 0.033843 0.714068 Se\n0.036122 0.714068 0.033843 Se\n0.535932 0.213878 0.034033 Se\n0.216157 0.034033 0.213878 Se\n0.034033 0.216157 0.535932 Se\n0.213878 0.535932 0.216157 Se\n0.713391 0.537296 0.715567 Se\n0.033746 0.715567 0.537296 Se\n0.715567 0.033746 0.713391 Se\n0.537296 0.713391 0.033746 Se\n0.536609 0.712704 0.534433 Se\n0.216254 0.534433 0.712704 Se\n0.534433 0.216254 0.536609 Se\n0.712704 0.536609 0.216254 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"In",
"Se"
],
"chemical_system": "In-Se-Sr",
"density": 4.903730531471644,
"density_atomic": 0.032651712953305635,
"volume": 1715.0708166546774,
"volume_molar": 18.44356762725468,
"formula_full": "Sr8 In16 Se32",
"formula_reduced": "Sr(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -240.17060179,
"energy_per_atom": -4.28876074625,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 1.5637,
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"is_magnetic": false,
"total_magnetization": 0.0001528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.074000Z",
"spacegroup": 70
}
]
}