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{
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{
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"structure_string": "K2 Te6 O12 F2\n1.0\n7.106238 -0.059886 0.785294\n0.696726 7.072254 0.785295\n-0.066638 -0.059887 7.149186\nK Te O F\n2 6 12 2\ndirect\n0.849959 0.849957 0.849958 K\n0.150042 0.150042 0.150042 K\n0.354354 0.126227 0.638244 Te\n0.873773 0.361755 0.645646 Te\n0.361756 0.645645 0.873772 Te\n0.126228 0.638244 0.354354 Te\n0.638245 0.354354 0.126227 Te\n0.645647 0.873772 0.361755 Te\n0.344803 0.951854 0.450238 O\n0.144253 0.656190 0.059216 O\n0.059216 0.144252 0.656191 O\n0.656191 0.059216 0.144252 O\n0.951856 0.450238 0.344802 O\n0.940785 0.855746 0.343809 O\n0.450239 0.344802 0.951855 O\n0.343810 0.940783 0.855747 O\n0.549762 0.655197 0.048144 O\n0.655197 0.048144 0.549761 O\n0.048145 0.549760 0.655197 O\n0.855748 0.343809 0.940784 O\n0.348915 0.348914 0.348914 F\n0.651086 0.651084 0.651085 F\n",
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{
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{
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"structure_string": "Ca10 Cd2 N8\n1.0\n8.087126 -0.000000 0.000000\n0.000000 7.551430 0.000000\n-0.000000 -0.000000 5.897020\nCa Cd N\n10 2 8\ndirect\n0.550737 0.502985 0.246314 Ca\n0.750000 0.750000 0.711852 Ca\n0.050737 0.002985 0.753686 Ca\n0.449264 0.002985 0.753686 Ca\n0.050737 0.497015 0.753686 Ca\n0.250000 0.250000 0.288148 Ca\n0.949264 0.997015 0.246314 Ca\n0.550737 0.997015 0.246314 Ca\n0.949264 0.502985 0.246314 Ca\n0.449264 0.497015 0.753686 Ca\n0.750000 0.250000 0.711526 Cd\n0.250000 0.750000 0.288474 Cd\n0.496123 0.250000 0.500097 N\n0.750000 0.998833 0.945056 N\n0.750000 0.501167 0.945056 N\n0.250000 0.001167 0.054944 N\n0.250000 0.498833 0.054944 N\n0.503877 0.750000 0.499903 N\n0.996123 0.750000 0.499903 N\n0.003877 0.250000 0.500097 N\n",
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{
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"structure_string": "La4 C2 I5\n1.0\n10.023716 -0.011996 2.422150\n9.183935 4.016262 2.422150\n0.007151 0.001491 8.922790\nLa C I\n4 2 5\ndirect\n0.500756 0.500754 0.806612 La\n0.499247 0.499245 0.193387 La\n0.154548 0.154547 0.914819 La\n0.845454 0.845451 0.085181 La\n0.035616 0.035616 0.981174 C\n0.964386 0.964382 0.018825 C\n0.664915 0.664913 0.633298 I\n0.335087 0.335086 0.366701 I\n0.000000 -0.000000 0.500000 I\n0.333338 0.333336 0.807502 I\n0.666664 0.666662 0.192498 I\n",
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"structure_string": "Fe6 S6 O18\n1.0\n7.315273 0.020411 -2.587297\n-3.663978 6.340267 -2.566105\n0.005623 -0.016717 7.759179\nFe S O\n6 6 18\ndirect\n0.307608 0.119108 0.805979 Fe\n0.194014 0.692401 0.880895 Fe\n0.880888 0.194008 0.692393 Fe\n0.805984 0.307595 0.119096 Fe\n0.119108 0.805996 0.307606 Fe\n0.692378 0.880894 0.194007 Fe\n0.526810 0.844558 0.702147 S\n0.844588 0.702176 0.526819 S\n0.702168 0.526816 0.844584 S\n0.155409 0.297832 0.473183 S\n0.297837 0.473189 0.155427 S\n0.473181 0.155433 0.297838 S\n0.873623 0.485688 0.809951 O\n0.836795 0.738072 0.060966 O\n0.261926 0.939059 0.163200 O\n0.939034 0.163191 0.261927 O\n0.163207 0.261935 0.939042 O\n0.485670 0.809914 0.873595 O\n0.809943 0.873619 0.485679 O\n0.514329 0.190060 0.126388 O\n0.639269 0.094513 0.393215 O\n0.126390 0.514323 0.190071 O\n0.360724 0.905485 0.606784 O\n0.905489 0.606791 0.360714 O\n0.606799 0.360715 0.905491 O\n0.060969 0.836813 0.738075 O\n0.094502 0.393206 0.639288 O\n0.393205 0.639287 0.094516 O\n0.190065 0.126392 0.514326 O\n0.738071 0.060931 0.836796 O\n",
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"updated_at": "2022-09-04T14:37:38.520002Z",
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"structure_string": "Ba6 Na2 Ru2 O12\n1.0\n7.113569 -0.007397 -0.202744\n-0.208394 7.110519 -0.202744\n-0.007191 -0.007397 7.116453\nBa Na Ru O\n6 2 2 12\ndirect\n0.606785 0.249999 0.893216 Ba\n0.893216 0.606784 0.250001 Ba\n0.250001 0.893215 0.606785 Ba\n0.106785 0.393215 0.750000 Ba\n0.750000 0.106784 0.393216 Ba\n0.393216 0.750000 0.106785 Ba\n0.750001 0.749999 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.949386 0.265294 0.081637 O\n0.765295 0.449385 0.581637 O\n0.418364 0.234705 0.550614 O\n0.550614 0.418363 0.234706 O\n0.234706 0.550614 0.418364 O\n0.734706 0.918363 0.050615 O\n0.050615 0.734705 0.918364 O\n0.918364 0.050613 0.734706 O\n0.581637 0.765294 0.449386 O\n0.449386 0.581636 0.765295 O\n0.081637 0.949386 0.265295 O\n0.265294 0.081636 0.949386 O\n",
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"updated_at": "2022-09-04T14:38:33.600887Z",
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"created_at": "2022-09-04T14:37:11.766927Z",
"updated_at": "2022-09-04T14:37:11.766949Z",
"structure_string": "Ta12 Co12 C4\n1.0\n6.914364 0.000000 3.992010\n2.304788 6.518924 3.992010\n-0.000000 -0.000000 7.984019\nTa Co C\n12 12 4\ndirect\n0.324313 0.324313 0.925687 Ta\n0.925687 0.925686 0.324314 Ta\n0.925686 0.324313 0.324314 Ta\n0.074313 0.675686 0.675687 Ta\n0.324313 0.925686 0.925687 Ta\n0.675686 0.074313 0.675687 Ta\n0.675687 0.675686 0.074313 Ta\n0.074313 0.074313 0.675687 Ta\n0.074313 0.675686 0.074313 Ta\n0.324313 0.925686 0.324313 Ta\n0.925686 0.324313 0.925687 Ta\n0.675686 0.074313 0.074313 Ta\n0.295871 0.612388 0.295871 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.295870 0.295870 0.295871 Co\n0.704130 0.704129 0.387611 Co\n0.704129 0.387611 0.704130 Co\n0.387611 0.704129 0.704130 Co\n0.704130 0.704129 0.704130 Co\n0.612389 0.295870 0.295871 Co\n0.295870 0.295870 0.612389 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ta",
"Co",
"C"
],
"chemical_system": "C-Co-Ta",
"density": 13.504082328971561,
"density_atomic": 0.0778051443562738,
"volume": 359.8733763899537,
"volume_molar": 7.7400290299884364,
"formula_full": "Ta12 Co12 C4",
"formula_reduced": "Ta3Co3C",
"formula_anonymous": "AB3C3",
"energy_above_hull": 5.822361471428572,
"spacegroup": 227
}
]
}