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{
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"updated_at": "2022-09-04T14:36:45.114660Z",
"structure_string": "Li4 Ti2 Cu2 O8\n1.0\n6.109322 -0.585475 -0.026878\n-0.212532 6.133630 -0.026878\n-2.969338 -2.793782 4.075811\nLi Ti Cu O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.218070 0.781955 0.015448 O\n0.221108 0.253337 0.487176 O\n0.218045 0.781930 0.484551 O\n0.746662 0.778892 0.012823 O\n0.253337 0.221108 0.987176 O\n0.781954 0.218071 0.515448 O\n0.778891 0.746663 0.512823 O\n0.781929 0.218046 0.984551 O\n",
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{
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"structure_string": "Cd1 H6 C5 O4\n1.0\n4.686276 0.016206 -0.219024\n-1.301730 5.228877 -1.039271\n-0.046054 0.191491 6.127223\nCd H C O\n1 6 5 4\ndirect\n0.310235 0.736038 0.794859 Cd\n0.566733 -0.002472 0.316638 H\n0.684641 0.244077 0.542972 H\n0.167767 0.162018 0.259339 H\n0.004949 0.236690 0.928495 H\n0.085299 0.451855 0.365273 H\n0.652743 0.102020 0.005468 H\n0.882747 0.930938 0.543139 C\n0.764418 0.111646 0.420107 C\n0.986495 0.255967 0.280971 C\n0.845885 0.262578 0.049466 C\n0.751695 0.502518 0.019270 C\n0.713103 0.730543 0.583289 O\n0.159918 0.992296 0.605079 O\n0.941003 0.711673 0.036493 O\n0.475699 0.475419 0.968584 O\n",
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{
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"structure_string": "V2 Fe2 O8\n1.0\n5.205938 -0.930479 -0.281161\n-0.530310 5.261783 0.281161\n-2.449755 -2.044812 4.226593\nV Fe O\n2 2 8\ndirect\n0.268538 0.518539 0.749999 V\n0.731461 0.481460 0.250000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.247693 0.194503 0.446809 O\n0.204657 0.701081 0.503576 O\n0.697503 0.701081 0.996423 O\n0.752305 0.199115 0.946809 O\n0.247693 0.800884 0.053191 O\n0.302496 0.298918 0.003577 O\n0.795342 0.298918 0.496423 O\n0.752306 0.805497 0.553190 O\n",
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{
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"created_at": "2022-09-04T14:37:07.231017Z",
"updated_at": "2022-09-04T14:37:07.231041Z",
"structure_string": "Li2 Ni4 O8\n1.0\n4.952940 -0.000000 2.859581\n1.650980 4.669676 2.859581\n0.000000 -0.000000 5.719163\nLi Ni O\n2 4 8\ndirect\n0.125001 0.125000 0.125000 Li\n0.875000 0.875000 0.875000 Li\n0.499999 0.500001 0.499999 Ni\n0.500001 0.000000 0.500000 Ni\n0.000001 0.500001 0.500000 Ni\n0.499999 0.500001 -0.000000 Ni\n0.736430 0.736431 0.290710 O\n0.736430 0.736431 0.736429 O\n0.263571 0.263570 0.709288 O\n0.263571 0.709290 0.263569 O\n0.263571 0.263570 0.263569 O\n0.709290 0.263570 0.263569 O\n0.736431 0.290710 0.736431 O\n0.290711 0.736431 0.736430 O\n",
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{
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],
"chemical_system": "As-H-N-O",
"density": 2.328639582665734,
"density_atomic": 0.10585456184192836,
"volume": 226.72617582451457,
"volume_molar": 5.6890706032989,
"formula_full": "As2 H12 N2 O8",
"formula_reduced": "AsH6NO4",
"formula_anonymous": "ABC4D6",
"energy_above_hull": 3.236884916666667,
"spacegroup": 122
}
]
}