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{
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{
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{
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{
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{
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"structure_string": "Tm4 Mn4 O12\n1.0\n5.270793 0.000000 0.000000\n0.000000 5.812419 0.000000\n0.000000 0.000000 7.453871\nTm Mn O\n4 4 12\ndirect\n0.479915 0.416309 0.750000 Tm\n0.520085 0.583691 0.250000 Tm\n0.020085 0.916309 0.750000 Tm\n0.979915 0.083691 0.250000 Tm\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.697636 0.326971 0.440004 O\n0.873729 0.546763 0.750000 O\n0.802364 0.826971 0.059996 O\n0.126271 0.453237 0.250000 O\n0.197636 0.173029 0.559996 O\n0.626271 0.046763 0.750000 O\n0.697636 0.326971 0.059996 O\n0.302364 0.673029 0.559996 O\n0.373729 0.953237 0.250000 O\n0.802364 0.826971 0.440004 O\n0.197636 0.173029 0.940004 O\n0.302364 0.673029 0.940004 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Tm",
"density": 7.907812370132415,
"density_atomic": 0.08758207877546635,
"volume": 228.35721964620046,
"volume_molar": 6.875996601358283,
"formula_full": "Tm4 Mn4 O12",
"formula_reduced": "TmMnO3",
"formula_anonymous": "ABC3",
"energy": -175.09526155,
"energy_per_atom": -8.7547630775,
"energy_above_hull": null,
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"energy_uncorrected": -160.17926155,
"band_gap": 0.3708,
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"updated_at": "2021-11-28T01:35:51.954000Z",
"spacegroup": 62
},
{
"id": "mp-22916",
"created_at": "2022-09-04T14:42:44.535541Z",
"structure_string": "Na1 Br1\n1.0\n0.000000 3.013798 3.013798\n3.013798 0.000000 3.013798\n3.013798 3.013798 0.000000\nNa Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Br\n",
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"elements": [
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],
"chemical_system": "Br-Na",
"density": 3.120798709320274,
"density_atomic": 0.03653066507167183,
"volume": 54.748524180331046,
"volume_molar": 16.48516595081086,
"formula_full": "Na1 Br1",
"formula_reduced": "NaBr",
"formula_anonymous": "AB",
"energy": -6.64878802,
"energy_per_atom": -3.32439401,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -6.11478802,
"band_gap": 4.0895,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:02.208000Z",
"spacegroup": 225
},
{
"id": "mp-1364429",
"created_at": "2022-09-04T14:42:45.883592Z",
"structure_string": "V8 Zn8 Bi8 O40\n1.0\n5.663919 0.000000 0.000000\n0.000000 10.959935 0.000000\n0.000000 0.000000 15.312046\nV Zn Bi O\n8 8 8 40\ndirect\n0.919311 0.389358 0.406981 V\n0.580689 0.889358 0.593019 V\n0.080689 0.610642 0.593019 V\n0.419311 0.110642 0.406981 V\n0.080689 0.110642 0.906981 V\n0.919311 0.889358 0.093019 V\n0.580689 0.389358 0.906981 V\n0.419311 0.610642 0.093019 V\n0.417889 0.358590 0.527999 Zn\n0.917889 0.141410 0.527999 Zn\n0.917889 0.641410 0.972001 Zn\n0.082111 0.358590 0.027999 Zn\n0.582111 0.141410 0.027999 Zn\n0.082111 0.858590 0.472001 Zn\n0.582111 0.641410 0.472001 Zn\n0.417889 0.858590 0.972001 Zn\n0.033076 0.844920 0.776614 Bi\n0.966924 0.155080 0.223386 Bi\n0.466924 0.344920 0.223386 Bi\n0.966924 0.655080 0.276614 Bi\n0.533076 0.155080 0.723386 Bi\n0.533076 0.655080 0.776614 Bi\n0.466924 0.844920 0.276614 Bi\n0.033076 0.344920 0.723386 Bi\n0.827774 0.311127 0.311921 O\n0.333002 0.043695 0.952491 O\n0.166998 0.543695 0.047509 O\n0.354513 0.795662 0.850477 O\n0.145487 0.295662 0.149523 O\n0.827774 0.811127 0.188079 O\n0.145487 0.795662 0.350477 O\n0.672226 0.811127 0.688079 O\n0.333002 0.543695 0.547509 O\n0.172226 0.688873 0.688079 O\n0.672226 0.311127 0.811921 O\n0.587058 0.201366 0.479166 O\n0.833002 0.956305 0.547509 O\n0.645487 0.704338 0.350477 O\n0.099251 0.004752 0.128320 O\n0.833002 0.456305 0.952491 O\n0.172226 0.188873 0.811921 O\n0.854513 0.204338 0.649523 O\n0.087058 0.798634 0.020834 O\n0.166998 0.043695 0.452491 O\n0.412942 0.798634 0.520834 O\n0.900749 0.995248 0.871680 O\n0.645487 0.204338 0.149523 O\n0.599251 0.995248 0.371680 O\n0.412942 0.298634 0.979166 O\n0.087058 0.298634 0.479166 O\n0.666998 0.456305 0.452491 O\n0.666998 0.956305 0.047509 O\n0.599251 0.495248 0.128320 O\n0.912942 0.701366 0.520834 O\n0.912942 0.201366 0.979166 O\n0.587058 0.701366 0.020834 O\n0.900749 0.495248 0.628320 O\n0.854513 0.704338 0.850477 O\n0.354513 0.295662 0.649523 O\n0.099251 0.504752 0.371680 O\n0.400749 0.504752 0.871680 O\n0.327774 0.188873 0.311921 O\n0.400749 0.004752 0.628320 O\n0.327774 0.688873 0.188079 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-V-Zn",
"density": 5.664836055899914,
"density_atomic": 0.06733203438054322,
"volume": 950.5133862180456,
"volume_molar": 8.943945946983304,
"formula_full": "V8 Zn8 Bi8 O40",
"formula_reduced": "VZnBiO5",
"formula_anonymous": "ABCD5",
"energy": -440.60965966,
"energy_per_atom": -6.8845259321875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -399.52965966,
"band_gap": 2.6481000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.566000Z",
"spacegroup": 61
}
]
}