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{
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{
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"structure_string": "Cd4 B6 O13\n1.0\n-3.929996 3.929996 3.929996\n3.929996 -3.929996 3.929996\n3.929996 3.929996 -3.929996\nCd B O\n4 6 13\ndirect\n0.683224 0.000000 0.000000 Cd\n0.316777 0.316777 0.316777 Cd\n0.000000 0.683224 0.000000 Cd\n0.000000 0.000000 0.683224 Cd\n0.750001 0.500000 0.250000 B\n0.750001 0.250000 0.500000 B\n0.500000 0.250000 0.750001 B\n0.500000 0.750001 0.250000 B\n0.250000 0.750001 0.500000 B\n0.250000 0.500000 0.750001 B\n0.291750 0.584788 0.584788 O\n0.293038 0.708251 0.293038 O\n0.293038 0.293038 0.708251 O\n0.584788 0.584788 0.291750 O\n0.584788 0.291750 0.584788 O\n0.706963 0.415213 0.000000 O\n0.415213 0.706963 0.000000 O\n0.000000 0.000000 0.000000 O\n0.708251 0.293038 0.293038 O\n0.000000 0.706963 0.415213 O\n0.706963 0.000000 0.415213 O\n0.415213 0.000000 0.706963 O\n0.000000 0.415213 0.706963 O\n",
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{
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"structure_string": "Ba6 Ru3 Cl2 O12\n1.0\n2.931285 -5.077134 -0.000000\n2.931285 5.077134 0.000000\n0.000000 0.000000 15.027743\nBa Ru Cl O\n6 3 2 12\ndirect\n0.666666 0.333332 0.637080 Ba\n0.333332 0.666666 0.362920 Ba\n0.333332 0.666666 0.785374 Ba\n0.666666 0.333332 0.920936 Ba\n0.333332 0.666666 0.079064 Ba\n0.666666 0.333332 0.214626 Ba\n0.000000 0.000000 0.172863 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.827137 Ru\n0.333332 0.666666 0.576480 Cl\n0.666666 0.333332 0.423520 Cl\n0.159512 0.319024 0.238456 O\n0.159511 0.840487 0.238456 O\n0.844263 0.155735 0.081592 O\n0.840487 0.159511 0.761544 O\n0.155735 0.844263 0.918408 O\n0.840487 0.680975 0.761544 O\n0.155735 0.311471 0.918408 O\n0.844263 0.688527 0.081592 O\n0.688527 0.844263 0.918408 O\n0.680975 0.840487 0.238456 O\n0.311471 0.155735 0.081592 O\n0.319024 0.159512 0.761544 O\n",
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{
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"structure_string": "Li7 Sn4 O12\n1.0\n5.350724 0.000536 0.480929\n-2.748946 4.590593 0.480929\n0.004331 0.007643 9.999537\nLi Sn O\n7 4 12\ndirect\n0.842070 0.695966 0.252543 Li\n0.304033 0.157928 0.747458 Li\n0.146769 0.296503 0.255025 Li\n0.703495 0.853230 0.744976 Li\n0.915052 0.084948 0.000000 Li\n0.008428 0.537225 0.736121 Li\n0.462772 0.991571 0.263880 Li\n0.419329 0.580670 0.500000 Sn\n0.585490 0.414509 0.000000 Sn\n0.751611 0.248389 0.500000 Sn\n0.252304 0.747695 0.000000 Sn\n0.042144 0.247576 0.627143 O\n0.752422 0.957855 0.372857 O\n0.606463 0.118794 0.884618 O\n0.881205 0.393536 0.115383 O\n0.417744 0.872237 0.624925 O\n0.499928 0.329500 0.374679 O\n0.305429 0.465350 0.884406 O\n0.534648 0.694570 0.115595 O\n0.670499 0.500071 0.625321 O\n0.226363 0.038980 0.122260 O\n0.127762 0.582255 0.375076 O\n0.961019 0.773637 0.877741 O\n",
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{
"id": "jvasp-57182",
"created_at": "2022-09-04T14:37:51.777306Z",
"updated_at": "2022-09-04T14:37:51.777320Z",
"structure_string": "Ca4 Al6 O13\n1.0\n6.946485 -0.000000 -2.455954\n-3.473242 6.015832 -2.455954\n0.000000 0.000000 7.367859\nCa Al O\n4 6 13\ndirect\n-0.000000 -0.000000 0.685563 Ca\n0.685564 0.000000 0.000001 Ca\n0.314437 0.314436 0.314437 Ca\n0.000000 0.685563 0.000000 Ca\n0.750001 0.500000 0.250001 Al\n0.250000 0.750000 0.500001 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750001 Al\n0.500000 0.750000 0.250001 Al\n0.750001 0.250000 0.500001 Al\n0.000000 0.533044 0.254745 O\n0.533045 0.254744 0.000001 O\n0.278299 0.745255 0.745256 O\n0.745256 0.278299 0.745256 O\n0.254745 -0.000000 0.533045 O\n0.721701 0.466955 0.466956 O\n0.533045 0.000000 0.254745 O\n0.466956 0.721701 0.466956 O\n0.000000 0.254744 0.533045 O\n0.466956 0.466955 0.721701 O\n0.254745 0.533044 0.000000 O\n0.745256 0.745255 0.278300 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.8594422687326237,
"density_atomic": 0.07470088175213573,
"volume": 307.8946253447995,
"volume_molar": 8.061672926408027,
"formula_full": "Ca4 Al6 O13",
"formula_reduced": "Ca4Al6O13",
"formula_anonymous": "A4B6C13",
"energy_above_hull": 2.0614649556521742,
"spacegroup": 217
}
]
}