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{
"id": "jvasp-112698",
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{
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"structure_string": "Ba6 Ca2 Ta1 Ru3 O18\n1.0\n5.962677 -0.000052 -0.000198\n2.981386 5.163806 -0.000000\n0.000445 -0.000257 14.797178\nBa Ca Ta Ru O\n6 2 1 3 18\ndirect\n0.333333 0.333334 0.607015 Ba\n0.666666 0.666668 0.410565 Ba\n0.666667 0.666667 0.100781 Ba\n0.333329 0.333336 0.908670 Ba\n0.999998 0.000001 0.752246 Ba\n-0.000000 0.000001 0.247737 Ba\n0.000001 0.000000 0.501611 Ca\n0.999998 0.000002 -0.000397 Ca\n0.333332 0.333334 0.344818 Ta\n0.333335 0.333333 0.155492 Ru\n0.666669 0.666667 0.658154 Ru\n0.666661 0.666670 0.842799 Ru\n0.177535 0.644939 0.086980 O\n0.484183 0.031633 0.246490 O\n0.515825 0.515832 0.749993 O\n0.968344 0.515829 0.749996 O\n0.515825 0.968345 0.749993 O\n0.177535 0.177528 0.086980 O\n0.644946 0.177527 0.086984 O\n0.823768 0.823785 0.908884 O\n0.172485 0.172489 0.407995 O\n0.823768 0.352449 0.908884 O\n0.822468 0.822462 0.589827 O\n0.355080 0.822462 0.589823 O\n0.822467 0.355072 0.589827 O\n0.031632 0.484185 0.246489 O\n0.655025 0.172489 0.407996 O\n0.172485 0.655028 0.407995 O\n0.352434 0.823784 0.908881 O\n0.484183 0.484185 0.246490 O\n",
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{
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"created_at": "2022-09-04T14:35:55.010112Z",
"updated_at": "2022-09-04T14:35:55.010127Z",
"structure_string": "Zn1 Cu3 H6 Cl2 O6\n1.0\n6.323010 -0.000000 -0.000000\n-3.161505 5.475886 0.000000\n-0.000000 -0.000000 5.723304\nZn Cu H Cl O\n1 3 6 2 6\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000001 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500001 0.500000 0.500000 Cu\n0.800980 0.601960 0.174755 H\n0.601961 0.800980 0.825245 H\n0.199021 0.398040 0.825245 H\n0.800980 0.199021 0.174755 H\n0.199021 0.800980 0.825245 H\n0.398040 0.199021 0.174755 H\n0.333334 0.666667 0.121531 Cl\n0.666667 0.333333 0.878468 Cl\n0.822969 0.645937 0.342810 O\n0.645937 0.822969 0.657190 O\n0.822968 0.177032 0.342810 O\n0.354064 0.177032 0.342810 O\n0.177033 0.822969 0.657190 O\n0.177032 0.354064 0.657190 O\n",
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{
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"structure_string": "Cu3 Ni1 H6 Cl2 O6\n1.0\n5.706781 -0.024785 1.995657\n1.408348 5.530328 1.995657\n-0.032030 -0.024785 6.045575\nCu Ni H Cl O\n3 1 6 2 6\ndirect\n0.500000 0.500001 0.000000 Cu\n0.500000 0.000001 0.500000 Cu\n0.000000 0.500001 0.500000 Cu\n0.500000 0.500001 0.500000 Ni\n0.228735 0.820027 0.228735 H\n0.820026 0.228736 0.228735 H\n0.771265 0.179975 0.771264 H\n0.771265 0.771266 0.179974 H\n0.179974 0.771266 0.771264 H\n0.228735 0.228736 0.820026 H\n0.821266 0.821268 0.821266 Cl\n0.178733 0.178734 0.178733 Cl\n0.727581 0.727583 0.360464 O\n0.272419 0.272420 0.639536 O\n0.272419 0.639537 0.272419 O\n0.360464 0.727583 0.727581 O\n0.727581 0.360465 0.727581 O\n0.639536 0.272420 0.272419 O\n",
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{
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"created_at": "2022-09-04T14:38:11.974248Z",
"updated_at": "2022-09-04T14:38:11.974276Z",
"structure_string": "K2 Na1 Ag3 C6 N6\n1.0\n6.806039 -0.006092 -0.002661\n-3.396967 5.897696 -0.002661\n0.000073 0.000126 8.764739\nK Na Ag C N\n2 1 3 6 6\ndirect\n0.666724 0.333277 0.500000 K\n0.333276 0.666725 0.500000 K\n-0.000000 0.000000 0.500000 Na\n0.500000 0.500001 0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.635927 0.000132 0.792004 C\n0.364073 0.999870 0.207996 C\n0.000131 0.635928 0.792004 C\n0.999869 0.364074 0.207996 C\n0.635626 0.635627 0.208183 C\n0.364374 0.364375 0.791818 C\n0.999809 0.294662 0.330231 N\n0.294661 0.999810 0.330231 N\n0.295048 0.295049 0.669506 N\n0.000191 0.705340 0.669770 N\n0.705339 0.000192 0.669770 N\n0.704952 0.704953 0.330494 N\n",
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{
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"created_at": "2022-09-04T14:36:12.470525Z",
"updated_at": "2022-09-04T14:36:12.470545Z",
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"structure_string": "Ag6 Mo2 Cl1 O7 F3\n1.0\n7.456066 0.000000 0.000000\n-3.728033 6.457143 0.000000\n-0.000000 -0.000000 5.951499\nAg Mo Cl O F\n6 2 1 7 3\ndirect\n0.156056 0.843944 0.183370 Ag\n0.828290 0.171711 0.736238 Ag\n0.828290 0.656578 0.736238 Ag\n0.156055 0.312109 0.183370 Ag\n0.687891 0.843944 0.183370 Ag\n0.343422 0.171711 0.736238 Ag\n0.666667 0.333333 0.248316 Mo\n0.333334 0.666666 0.679306 Mo\n0.000000 0.000000 0.494197 Cl\n0.794126 0.588250 0.131256 O\n0.209374 0.418748 0.811089 O\n0.411750 0.205875 0.131256 O\n0.209374 0.790626 0.811089 O\n0.581252 0.790626 0.811089 O\n0.794125 0.205875 0.131256 O\n0.666667 0.333333 0.554140 O\n0.450685 0.549315 0.432912 F\n0.098632 0.549315 0.432912 F\n0.450685 0.901368 0.432912 F\n",
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"formula_full": "Ba2 Lu1 Cu3 O7",
"formula_reduced": "Ba2LuCu3O7",
"formula_anonymous": "AB2C3D7",
"energy_above_hull": 1.397524887692308,
"spacegroup": 47
},
{
"id": "jvasp-59674",
"created_at": "2022-09-04T14:37:49.847268Z",
"updated_at": "2022-09-04T14:37:49.847283Z",
"structure_string": "Ba2 Y1 Cu3 O7\n1.0\n3.839774 -0.000000 0.000000\n-0.000000 3.923790 0.000000\n0.000000 0.000000 11.718929\nBa Y Cu O\n2 1 3 7\ndirect\n0.500000 0.500000 0.817903 Ba\n0.500000 0.500000 0.182098 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.646157 Cu\n0.000000 0.000000 0.353844 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.620529 O\n0.500000 0.000000 0.379471 O\n0.000000 0.500000 0.621741 O\n0.000000 0.500000 0.378259 O\n0.000000 0.000000 0.839549 O\n0.000000 0.000000 0.160451 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Y",
"density": 6.265420786495173,
"density_atomic": 0.07362817055209973,
"volume": 176.56285498498326,
"volume_molar": 8.17912589005413,
"formula_full": "Ba2 Y1 Cu3 O7",
"formula_reduced": "Ba2YCu3O7",
"formula_anonymous": "AB2C3D7",
"energy_above_hull": 1.5465010184615384,
"spacegroup": 47
}
]
}