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"structure_string": "Na2 Cr7 O14\n1.0\n5.658196 0.000057 0.000233\n2.828913 4.900526 0.001976\n2.826218 1.621481 9.176039\nNa Cr O\n2 7 14\ndirect\n0.304868 0.305067 0.085310 Na\n0.695149 0.694940 0.914681 Na\n-0.000008 0.500000 0.500003 Cr\n0.060181 0.060922 0.818993 Cr\n0.499994 -0.000001 0.500002 Cr\n-0.000006 -0.000001 0.500002 Cr\n0.574982 0.574518 0.275326 Cr\n0.425008 0.425484 0.724672 Cr\n0.939810 0.939078 0.181007 Cr\n0.632333 0.122357 0.613068 O\n0.219714 0.220535 0.858049 O\n0.780271 0.297080 0.142070 O\n0.297954 0.779386 0.141985 O\n0.122098 0.632579 0.613065 O\n0.877886 0.367423 0.386937 O\n0.367656 0.877642 0.386933 O\n0.219708 0.702920 0.857931 O\n0.780282 0.779459 0.141952 O\n0.367649 0.367413 0.386940 O\n0.632338 0.632590 0.613060 O\n0.127476 0.127758 0.617390 O\n0.702036 0.220618 0.858015 O\n0.872512 0.872243 0.382611 O\n",
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"structure_string": "Na2 Ni7 O14\n1.0\n4.883716 -0.029055 -0.423918\n-1.682942 6.040618 -1.014471\n-0.047834 0.114177 8.968206\nNa Ni O\n2 7 14\ndirect\n0.142097 0.783800 0.783031 Na\n0.857906 0.216201 0.216970 Na\n0.572024 0.146801 0.641174 Ni\n0.427979 0.853201 0.358827 Ni\n0.142148 0.285654 0.785405 Ni\n0.287008 0.571589 0.071958 Ni\n0.000001 0.000000 0.500000 Ni\n0.857855 0.714347 0.214595 Ni\n0.712995 0.428412 0.928043 Ni\n0.730742 0.729816 0.408029 O\n0.127578 0.983048 0.306768 O\n0.154440 0.584788 0.263929 O\n0.845563 0.415213 0.736072 O\n0.872425 0.016953 0.693233 O\n0.299947 0.876234 0.553014 O\n0.411895 0.556001 0.877841 O\n0.559487 0.842055 0.166028 O\n0.588108 0.444001 0.122160 O\n0.012943 0.302401 0.980695 O\n0.440516 0.157946 0.833973 O\n0.700055 0.123767 0.446986 O\n0.269261 0.270185 0.591972 O\n-0.012942 0.697600 0.019306 O\n",
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"created_at": "2022-09-04T14:38:28.642363Z",
"updated_at": "2022-09-04T14:38:28.642388Z",
"structure_string": "Ba2 Ru7 O18\n1.0\n6.793776 0.004341 -0.007076\n-3.103582 6.463235 -0.000196\n-0.618135 -0.788338 7.507029\nBa Ru O\n2 7 18\ndirect\n0.317766 0.685540 0.623920 Ba\n0.682235 0.314458 0.376079 Ba\n0.825576 0.619230 0.800746 Ru\n0.000000 -0.000000 0.500000 Ru\n0.613752 0.724931 0.115493 Ru\n0.174425 0.380768 0.199253 Ru\n0.800611 0.125306 0.815383 Ru\n0.386249 0.275068 0.884506 Ru\n0.199390 0.874693 0.184616 Ru\n0.081624 0.269715 0.419088 O\n0.508786 0.089276 0.834436 O\n0.084774 0.767045 0.949831 O\n0.904943 0.869272 0.249378 O\n0.093833 0.599776 0.269437 O\n0.724579 0.000128 0.570249 O\n0.095058 0.130727 0.750621 O\n0.677313 0.487700 0.015111 O\n0.491215 0.910723 0.165563 O\n0.714941 0.832341 0.885318 O\n0.906168 0.400223 0.730562 O\n0.275422 0.999870 0.429750 O\n0.474573 0.558114 0.306295 O\n0.322688 0.512298 0.984888 O\n0.285060 0.167657 0.114681 O\n0.918377 0.730284 0.580911 O\n0.915227 0.232954 0.050168 O\n0.525428 0.441885 0.693704 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ba",
"Ru",
"O"
],
"chemical_system": "Ba-O-Ru",
"density": 6.397308472979582,
"density_atomic": 0.08189600014501683,
"volume": 329.68643098795934,
"volume_molar": 7.353400348413026,
"formula_full": "Ba2 Ru7 O18",
"formula_reduced": "Ba2Ru7O18",
"formula_anonymous": "A2B7C18",
"energy_above_hull": 3.475354386666667,
"spacegroup": 2
}
]
}