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{
"id": "mp-2619",
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{
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"structure_string": "Ba6 Li2 Ti7 Sb9 O42\n1.0\n8.019567 4.642254 0.000000\n-8.019567 4.642254 0.000000\n0.000000 0.026226 11.991967\nBa Li Ti Sb O\n6 2 7 9 42\ndirect\n0.403809 0.403809 0.245258 Ba\n0.589626 0.589626 0.752025 Ba\n0.001349 0.595378 0.245394 Ba\n0.002957 0.403241 0.750468 Ba\n0.403241 0.002957 0.750468 Ba\n0.595378 0.001349 0.245394 Ba\n0.999071 0.999071 0.228256 Li\n0.005266 0.005266 0.736431 Li\n0.253024 0.253024 0.915238 Ti\n0.255845 0.255845 0.600990 Ti\n0.742093 0.742093 0.097484 Ti\n0.999239 0.742096 0.597920 Ti\n0.259855 0.007210 0.091816 Ti\n0.007210 0.259855 0.091816 Ti\n0.742096 0.999239 0.597920 Ti\n0.753255 0.753255 0.415558 Sb\n0.666503 0.333428 0.999537 Sb\n0.666456 0.333159 0.499627 Sb\n0.001752 0.755853 0.915870 Sb\n0.245509 0.000638 0.413619 Sb\n0.000638 0.245509 0.413619 Sb\n0.333428 0.666503 0.999537 Sb\n0.333159 0.666456 0.499627 Sb\n0.755853 0.001752 0.915870 Sb\n0.204882 0.204882 0.072495 O\n0.204454 0.204454 0.426099 O\n0.208624 0.208624 0.751683 O\n0.482385 0.312591 0.602133 O\n0.478389 0.310787 0.899343 O\n0.796524 0.796524 0.249774 O\n0.486754 0.170900 0.104888 O\n0.488012 0.171346 0.393836 O\n0.798366 0.798366 0.580408 O\n0.794091 0.794091 0.927402 O\n0.686015 0.516595 0.101984 O\n0.682250 0.511499 0.393581 O\n0.826965 0.512645 0.892738 O\n0.830395 0.517100 0.601293 O\n0.997347 0.798844 0.080549 O\n0.999906 0.795269 0.427196 O\n0.686862 0.169226 0.601301 O\n0.679615 0.169647 0.892611 O\n0.001572 0.799090 0.749282 O\n0.829508 0.317532 0.393382 O\n0.834906 0.314718 0.097290 O\n0.198657 0.000392 0.579341 O\n0.202200 0.996294 0.928214 O\n0.201889 0.999046 0.247402 O\n0.169226 0.686862 0.601301 O\n0.169647 0.679615 0.892611 O\n0.999046 0.201889 0.247402 O\n0.314718 0.834906 0.097290 O\n0.317532 0.829508 0.393382 O\n0.000392 0.198657 0.579341 O\n0.996294 0.202200 0.928214 O\n0.170900 0.486754 0.104888 O\n0.171346 0.488012 0.393836 O\n0.312591 0.482385 0.602133 O\n0.310787 0.478389 0.899343 O\n0.517100 0.830395 0.601293 O\n0.512645 0.826965 0.892738 O\n0.511499 0.682250 0.393581 O\n0.516595 0.686015 0.101984 O\n0.799090 0.001572 0.749282 O\n0.795269 0.999906 0.427196 O\n0.798844 0.997347 0.080549 O\n",
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"spacegroup": 8
},
{
"id": "mp-739212",
"created_at": "2022-09-04T14:48:27.107495Z",
"structure_string": "Sb2 F13\n1.0\n5.352293 0.000000 0.000000\n-0.654355 6.829424 0.000000\n-0.630776 -3.484289 6.839250\nSb F\n2 13\ndirect\n0.815107 0.413068 0.714905 Sb\n0.184893 0.586932 0.285095 Sb\n0.612004 0.422075 0.065430 F\n0.387996 0.577925 0.934570 F\n0.000000 0.000000 0.000000 F\n0.124005 0.643474 0.639540 F\n0.875995 0.356526 0.360460 F\n0.934771 0.172553 0.706968 F\n0.065229 0.827447 0.293032 F\n0.637608 0.783593 0.456918 F\n0.362392 0.216407 0.543082 F\n0.529660 0.130303 0.828196 F\n0.470340 0.869697 0.171804 F\n0.724205 0.592954 0.764975 F\n0.275795 0.407046 0.235025 F\n",
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{
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"structure_string": "Cd2 Si2 P4\n1.0\n-2.865863 2.865863 5.288704\n2.865863 -2.865863 5.288704\n2.865863 2.865863 -5.288704\nCd Si P\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.875000 0.828403 0.453403 P\n0.171597 0.625000 0.046597 P\n0.375000 0.421597 0.546597 P\n0.578403 0.125000 0.953403 P\n",
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"formula_full": "Cd2 Si2 P4",
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"spacegroup": 122
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{
"id": "mp-1239063",
"created_at": "2022-09-04T14:48:25.243919Z",
"structure_string": "Mn2 Se2 O10\n1.0\n4.733344 3.018350 0.000000\n-4.733344 3.018350 0.000000\n0.000000 3.006471 6.698213\nMn Se O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.438042 0.561958 0.250000 Se\n0.561958 0.438042 0.750000 Se\n0.575175 0.905319 0.211006 O\n0.094681 0.424826 0.288994 O\n0.424826 0.094681 0.788994 O\n0.905319 0.575174 0.711006 O\n0.403193 0.282466 0.430885 O\n0.717534 0.596807 0.069115 O\n0.596807 0.717534 0.569115 O\n0.282466 0.403193 0.930885 O\n0.067494 0.932506 0.250000 O\n0.932506 0.067494 0.750000 O\n",
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"formula_full": "Mn2 Se2 O10",
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{
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"created_at": "2022-09-04T14:48:24.570004Z",
"structure_string": "Ce12 Se24\n1.0\n6.836594 -11.841328 0.000000\n6.836594 11.841328 0.000000\n0.000000 0.000000 11.788877\nCe Se\n12 24\ndirect\n0.292935 0.950827 0.423603 Ce\n0.657892 0.707065 0.423603 Ce\n0.049173 0.342108 0.423603 Ce\n0.342108 0.049173 0.923603 Ce\n0.707065 0.657892 0.923603 Ce\n0.950827 0.292935 0.923603 Ce\n0.707065 0.049173 0.576397 Ce\n0.342108 0.292935 0.576397 Ce\n0.950827 0.657892 0.576397 Ce\n0.657892 0.950827 0.076397 Ce\n0.292935 0.342108 0.076397 Ce\n0.049173 0.707065 0.076397 Ce\n0.305188 0.154621 0.399589 Se\n0.849433 0.694812 0.399589 Se\n0.845379 0.150567 0.399589 Se\n0.150567 0.845379 0.899589 Se\n0.694812 0.849433 0.899589 Se\n0.154621 0.305188 0.899589 Se\n0.694812 0.845379 0.600411 Se\n0.150567 0.305188 0.600411 Se\n0.154621 0.849433 0.600411 Se\n0.849433 0.154621 0.100411 Se\n0.305188 0.150567 0.100411 Se\n0.845379 0.694812 0.100411 Se\n0.200242 0.400483 0.250000 Se\n0.200242 0.799758 0.250000 Se\n0.599517 0.799758 0.250000 Se\n0.799758 0.599517 0.750000 Se\n0.799758 0.200242 0.750000 Se\n0.400483 0.200242 0.750000 Se\n0.500000 0.000000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n",
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{
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"id": "mp-3144",
"created_at": "2022-09-04T14:48:25.336565Z",
"structure_string": "Ho2 Nb2 O8\n1.0\n5.537276 3.568885 0.000000\n-5.537276 3.568885 0.000000\n0.000000 3.436842 3.820459\nHo Nb O\n2 2 8\ndirect\n0.371928 0.628072 0.250000 Ho\n0.628072 0.371928 0.750000 Ho\n0.891360 0.108640 0.250000 Nb\n0.108640 0.891360 0.750000 Nb\n0.627482 0.049193 0.159809 O\n0.950807 0.372518 0.340191 O\n0.372518 0.950807 0.840191 O\n0.049193 0.627482 0.659809 O\n0.781626 0.716631 0.205018 O\n0.283369 0.218374 0.294982 O\n0.218374 0.283369 0.794982 O\n0.716631 0.781626 0.705018 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"Nb",
"O"
],
"chemical_system": "Ho-Nb-O",
"density": 7.07843351128499,
"density_atomic": 0.07947068969340498,
"volume": 150.99906703082056,
"volume_molar": 7.577813635735638,
"formula_full": "Ho2 Nb2 O8",
"formula_reduced": "HoNbO4",
"formula_anonymous": "ABC4",
"energy": -111.84202553999998,
"energy_per_atom": -9.320168794999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.34602554,
"band_gap": 3.4844000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:36.508000Z",
"spacegroup": 15
},
{
"id": "mp-1214593",
"created_at": "2022-09-04T14:48:25.023543Z",
"structure_string": "Ba2 Y2 Mn4 O11\n1.0\n-0.000002 0.000004 3.850226\n8.185216 -0.000327 -0.000004\n-4.092918 7.760705 0.000010\nBa Y Mn O\n2 2 4 11\ndirect\n0.499990 0.500019 0.499973 Ba\n0.499990 0.999969 0.499977 Ba\n0.499991 0.225527 0.999982 Y\n0.499989 0.774462 0.999967 Y\n0.999938 0.386264 0.772476 Mn\n0.000117 0.613813 0.227790 Mn\n0.000034 0.124226 0.248474 Mn\n0.000050 0.875753 0.751589 Mn\n0.499997 0.412152 0.824273 O\n0.499977 0.587827 0.175655 O\n0.500019 0.112152 0.224265 O\n0.499978 0.887841 0.775697 O\n0.999995 0.248514 0.497043 O\n0.999987 0.751494 0.502949 O\n0.999987 0.365892 0.198586 O\n0.999991 0.634093 0.801353 O\n0.999987 0.832729 0.198578 O\n0.999992 0.167260 0.801359 O\n0.999989 0.000013 0.000015 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Y",
"density": 5.7589691120703295,
"density_atomic": 0.07768643799572346,
"volume": 244.57293306517573,
"volume_molar": 7.751855942129192,
"formula_full": "Ba2 Y2 Mn4 O11",
"formula_reduced": "Ba2Y2Mn4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -160.0379319,
"energy_per_atom": -8.423049047368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.8089319,
"band_gap": 0.1154999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9997225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.490000Z",
"spacegroup": 65
}
]
}