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{
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{
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{
"id": "mp-759954",
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"structure_string": "Li6 Mn10 F30\n1.0\n13.063082 0.000000 0.000000\n0.000000 13.063082 0.000000\n0.000000 0.000000 3.942685\nLi Mn F\n6 10 30\ndirect\n0.000000 0.000000 0.673442 Li\n0.662121 0.162121 0.629707 Li\n0.162121 0.337879 0.629707 Li\n0.500000 0.500000 0.673442 Li\n0.837879 0.662121 0.629707 Li\n0.337879 0.837879 0.629707 Li\n0.500000 0.000000 0.583445 Mn\n0.212673 0.079923 0.598249 Mn\n0.920077 0.212673 0.598249 Mn\n0.420077 0.287327 0.598249 Mn\n0.712673 0.420077 0.598249 Mn\n0.000000 0.500000 0.583445 Mn\n0.287327 0.579923 0.598249 Mn\n0.579923 0.712673 0.598249 Mn\n0.079923 0.787327 0.598249 Mn\n0.787327 0.920077 0.598249 Mn\n0.500000 0.000000 0.084894 F\n0.659484 0.014960 0.593810 F\n0.868036 0.062913 0.612631 F\n0.215539 0.081769 0.099178 F\n0.062913 0.131964 0.612631 F\n0.514960 0.159484 0.593810 F\n0.918231 0.215539 0.099178 F\n0.263916 0.236084 0.599861 F\n0.763916 0.263916 0.599861 F\n0.418231 0.284461 0.099178 F\n0.014960 0.340516 0.593810 F\n0.562913 0.368036 0.612631 F\n0.715539 0.418231 0.099178 F\n0.368036 0.437087 0.612631 F\n0.159484 0.485040 0.593810 F\n0.000000 0.500000 0.084894 F\n0.840516 0.514960 0.593810 F\n0.631964 0.562913 0.612631 F\n0.284461 0.581769 0.099178 F\n0.437087 0.631964 0.612631 F\n0.985040 0.659484 0.593810 F\n0.581769 0.715539 0.099178 F\n0.236084 0.736084 0.599861 F\n0.736084 0.763916 0.599861 F\n0.081769 0.784461 0.099178 F\n0.485040 0.840516 0.593810 F\n0.937087 0.868036 0.612631 F\n0.784461 0.918231 0.099178 F\n0.131964 0.937087 0.612631 F\n0.340516 0.985040 0.593810 F\n",
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"formula_full": "Li6 Mn10 F30",
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{
"id": "mp-1034805",
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"structure_string": "Mg14 Nb1 Ni1 O16\n1.0\n8.618016 0.000000 0.000000\n0.000000 8.618016 0.000000\n0.000000 0.000000 4.263310\nMg Nb Ni O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.245012 0.500000 Mg\n0.000000 0.754988 0.500000 Mg\n0.500000 0.240097 0.500000 Mg\n0.500000 0.759903 0.500000 Mg\n0.245012 0.000000 0.500000 Mg\n0.240097 0.500000 0.500000 Mg\n0.754988 0.000000 0.500000 Mg\n0.759903 0.500000 0.500000 Mg\n0.243128 0.243128 0.000000 Mg\n0.243128 0.756872 0.000000 Mg\n0.756872 0.243128 0.000000 Mg\n0.756872 0.756872 0.000000 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Ni\n0.260131 0.000000 0.000000 O\n0.243487 0.500000 0.000000 O\n0.739869 0.000000 0.000000 O\n0.756513 0.500000 0.000000 O\n0.250981 0.250981 0.500000 O\n0.250981 0.749019 0.500000 O\n0.749019 0.250981 0.500000 O\n0.749019 0.749019 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.260131 0.000000 O\n0.000000 0.739869 0.000000 O\n0.500000 0.243487 0.000000 O\n0.500000 0.756513 0.000000 O\n",
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"spacegroup": 123
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{
"id": "mp-555194",
"created_at": "2022-09-04T14:47:21.400632Z",
"structure_string": "Si1 Hg3 S2 F6\n1.0\n3.702471 -6.412869 0.000000\n3.702471 6.412869 0.000000\n0.000000 0.000000 4.909850\nSi Hg S F\n1 3 2 6\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.500000 0.500000 0.000000 Hg\n0.333333 0.666667 0.213947 S\n0.666667 0.333333 0.786053 S\n0.110225 0.889775 0.298764 F\n0.889775 0.110225 0.701236 F\n0.110225 0.220450 0.298764 F\n0.889775 0.779550 0.701236 F\n0.220450 0.110225 0.701236 F\n0.779550 0.889775 0.298764 F\n",
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{
"id": "mp-1212589",
"created_at": "2022-09-04T14:47:21.402892Z",
"structure_string": "Ho4 Cr8 O8\n1.0\n-4.459283 4.459283 -4.782346\n4.459283 -4.459283 -4.782346\n-4.459283 -4.459283 4.782346\nHo Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Ho\n0.875000 0.625000 0.750000 Ho\n0.375000 0.125000 0.250000 Ho\n0.875000 0.125000 0.750000 Ho\n0.517187 0.212248 0.695061 Cr\n0.517187 0.822125 0.304939 Cr\n0.572125 0.767187 0.804939 Cr\n0.232813 0.427875 0.195061 Cr\n0.232813 0.037752 0.804939 Cr\n0.962248 0.767187 0.195061 Cr\n0.177875 0.482813 0.695061 Cr\n0.787752 0.482813 0.304939 Cr\n0.671546 0.518160 0.846615 O\n0.671546 0.824931 0.153385 O\n0.574931 0.921546 0.653385 O\n0.078454 0.425069 0.346615 O\n0.078454 0.731840 0.653385 O\n0.268160 0.921546 0.346615 O\n0.175069 0.328454 0.846615 O\n0.481840 0.328454 0.153385 O\n",
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{
"id": "mp-1313661",
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"structure_string": "Li6 Mn6 Te2 O16\n1.0\n3.484754 4.326523 2.643413\n7.073197 -4.511388 -2.756425\n-0.000042 3.269870 -5.352259\nLi Mn Te O\n6 6 2 16\ndirect\n0.760667 0.747717 0.261248 Li\n0.237962 0.252313 0.737449 Li\n0.996708 0.507642 0.503418 Li\n0.502894 0.992965 0.002947 Li\n0.262066 0.247678 0.237468 Li\n0.739147 0.752409 0.761282 Li\n0.756458 0.255501 0.249344 Mn\n0.245769 0.745564 0.750765 Mn\n0.999180 0.999026 0.499717 Mn\n0.500762 0.500873 0.999919 Mn\n0.254331 0.754341 0.250845 Mn\n0.743854 0.244609 0.749226 Mn\n0.000619 0.999859 0.999728 Te\n0.499365 0.500084 0.499670 Te\n0.513735 0.282951 0.003105 O\n0.011983 0.779693 0.497247 O\n0.986439 0.216912 0.503143 O\n0.488000 0.720159 0.997166 O\n0.291523 0.496556 0.258975 O\n0.759925 0.995081 0.796174 O\n0.495095 0.279648 0.499194 O\n0.995675 0.779224 0.000431 O\n0.791277 0.995551 0.239590 O\n0.259346 0.495868 0.703719 O\n0.240630 0.004035 0.203806 O\n0.708732 0.504438 0.739499 O\n0.004992 0.220302 0.999239 O\n0.504218 0.720717 0.500371 O\n0.740101 0.504935 0.296177 O\n0.208532 0.003346 0.759131 O\n",
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{
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{
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{
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{
"id": "mp-36779",
"created_at": "2022-09-04T14:47:21.421050Z",
"structure_string": "P8 N8 O8\n1.0\n4.637736 0.000000 0.000000\n-0.073978 7.024329 0.000000\n-0.010318 -0.116411 9.720572\nP N O\n8 8 8\ndirect\n0.999244 0.989597 0.001368 P\n0.999224 0.760184 0.749742 P\n0.002510 0.989626 0.502402 P\n0.019712 0.750725 0.247784 P\n0.499423 0.483462 0.749368 P\n0.487561 0.494916 0.256336 P\n0.501641 0.264347 0.495335 P\n0.500101 0.266974 0.001880 P\n0.873628 0.874092 0.874537 N\n0.628371 0.376163 0.874757 N\n0.638481 0.366261 0.370424 N\n0.370433 0.368366 0.623755 N\n0.372049 0.378710 0.126000 N\n0.250461 0.629673 0.322777 N\n0.124203 0.869773 0.621080 N\n0.124199 0.883650 0.128749 N\n0.874281 0.882777 0.372276 O\n0.741889 0.115876 0.553391 O\n0.750430 0.128298 0.056091 O\n0.749883 0.621620 0.690156 O\n0.744432 0.634071 0.196615 O\n0.251035 0.624907 0.804168 O\n0.251086 0.125223 0.942210 O\n0.245725 0.120707 0.438801 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"P",
"N",
"O"
],
"chemical_system": "N-O-P",
"density": 2.5581313064405133,
"density_atomic": 0.0757894146198851,
"volume": 316.6669134518298,
"volume_molar": 7.945886361840236,
"formula_full": "P8 N8 O8",
"formula_reduced": "PNO",
"formula_anonymous": "ABC",
"energy": -184.76111282,
"energy_per_atom": -7.698379700833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.37711282,
"band_gap": 4.9202,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.118000Z",
"spacegroup": 1
},
{
"id": "mp-1206472",
"created_at": "2022-09-04T14:47:21.422599Z",
"structure_string": "K2 Tc1 Br6\n1.0\n0.000000 5.307466 5.307466\n5.307466 0.000000 5.307466\n5.307466 5.307466 0.000000\nK Tc Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Tc\n0.761286 0.238714 0.238714 Br\n0.238714 0.761286 0.761286 Br\n0.238714 0.761286 0.238714 Br\n0.761286 0.238714 0.761286 Br\n0.238714 0.238714 0.761286 Br\n0.761286 0.761286 0.238714 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Tc",
"Br"
],
"chemical_system": "Br-K-Tc",
"density": 3.640910727970722,
"density_atomic": 0.03009891576837251,
"volume": 299.01409304108773,
"volume_molar": 20.007832861301853,
"formula_full": "K2 Tc1 Br6",
"formula_reduced": "K2TcBr6",
"formula_anonymous": "AB2C6",
"energy": -35.09161125,
"energy_per_atom": -3.8990679166666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.88761125,
"band_gap": 1.0368,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9995673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.581000Z",
"spacegroup": 225
}
]
}