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{
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{
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{
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{
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{
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{
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{
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"spacegroup": 87
},
{
"id": "mp-29427",
"created_at": "2022-09-04T14:42:45.260321Z",
"structure_string": "Ta2 Te4 Br12\n1.0\n7.667913 0.000000 0.000000\n1.662434 7.578192 0.000000\n2.819742 1.558311 13.105925\nTa Te Br\n2 4 12\ndirect\n0.798561 0.342484 0.805171 Ta\n0.201439 0.657516 0.194829 Ta\n0.271568 0.159593 0.540925 Te\n0.728432 0.840407 0.459075 Te\n0.433595 0.825445 0.613545 Te\n0.566405 0.174555 0.386455 Te\n0.903387 0.247279 0.968462 Br\n0.096613 0.752721 0.031538 Br\n0.973818 0.046940 0.728772 Br\n0.026182 0.953060 0.271228 Br\n0.080793 0.470814 0.726670 Br\n0.919207 0.529186 0.273330 Br\n0.300634 0.563243 0.377954 Br\n0.699366 0.436757 0.622046 Br\n0.466518 0.809500 0.143525 Br\n0.533482 0.190500 0.856475 Br\n0.375064 0.367053 0.145440 Br\n0.624936 0.632947 0.854560 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-Ta-Te",
"density": 3.992648513593632,
"density_atomic": 0.02363535042834358,
"volume": 761.5711074211258,
"volume_molar": 25.47938004243945,
"formula_full": "Ta2 Te4 Br12",
"formula_reduced": "Ta(TeBr3)2",
"formula_anonymous": "AB2C6",
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"energy_per_atom": -4.142641717777778,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -68.15955092,
"band_gap": 1.0592,
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"updated_at": "2021-11-28T01:35:54.042000Z",
"spacegroup": 2
},
{
"id": "mp-28186",
"created_at": "2022-09-04T14:42:44.668118Z",
"structure_string": "Na4 Mn2 O8\n1.0\n5.886209 0.000292 0.003662\n-2.942852 5.096557 -0.007453\n0.004288 -0.007595 6.768481\nNa Mn O\n4 2 8\ndirect\n0.666755 0.334696 0.607783 Na\n0.333267 0.667961 0.107793 Na\n0.999863 0.999309 0.489292 Na\n0.000165 0.999464 0.989314 Na\n0.666477 0.332306 0.170561 Mn\n0.333552 0.665943 0.670434 Mn\n0.822952 0.642209 0.253222 O\n0.177046 0.819364 0.753231 O\n0.642419 0.817362 0.753815 O\n0.357507 0.174876 0.253862 O\n0.818803 0.177306 0.255614 O\n0.181227 0.358531 0.755572 O\n0.333994 0.672354 0.429736 O\n0.665974 0.338321 0.929777 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.697268783822543,
"density_atomic": 0.06894654789870157,
"volume": 203.05585162246615,
"volume_molar": 8.734506575801182,
"formula_full": "Na4 Mn2 O8",
"formula_reduced": "Na2MnO4",
"formula_anonymous": "AB2C4",
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"energy_uncorrected": -76.26925061,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:11.702000Z",
"spacegroup": 186
},
{
"id": "mp-1205419",
"created_at": "2022-09-04T14:42:45.393014Z",
"structure_string": "Sr4 Sn4 S12\n1.0\n3.906286 0.000000 0.000000\n0.000000 8.408667 0.000000\n0.000000 0.000000 14.239086\nSr Sn S\n4 4 12\ndirect\n0.250000 0.932301 0.175308 Sr\n0.750000 0.067699 0.824692 Sr\n0.750000 0.567699 0.675308 Sr\n0.250000 0.432301 0.324692 Sr\n0.250000 0.668977 0.942495 Sn\n0.750000 0.331023 0.057505 Sn\n0.750000 0.831023 0.442495 Sn\n0.250000 0.168977 0.557505 Sn\n0.250000 0.529275 0.105268 S\n0.750000 0.470725 0.894732 S\n0.750000 0.970725 0.605268 S\n0.250000 0.029275 0.394732 S\n0.250000 0.653611 0.505336 S\n0.750000 0.346389 0.494664 S\n0.750000 0.846389 0.005336 S\n0.250000 0.153611 0.994664 S\n0.250000 0.789985 0.784813 S\n0.750000 0.210015 0.215187 S\n0.750000 0.710015 0.284813 S\n0.250000 0.289985 0.715187 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"S"
],
"chemical_system": "S-Sn-Sr",
"density": 4.296324285213649,
"density_atomic": 0.04276187026709225,
"volume": 467.70639064847364,
"volume_molar": 14.08296859418328,
"formula_full": "Sr4 Sn4 S12",
"formula_reduced": "SrSnS3",
"formula_anonymous": "ABC3",
"energy": -100.01406783,
"energy_per_atom": -5.0007033915,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:57.115000Z",
"spacegroup": 62
}
]
}