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"structure_string": "K1 Rb2 Ga1 Cl6\n1.0\n6.460371 -0.000000 3.729897\n2.153457 6.090896 3.729897\n-0.000000 -0.000000 7.459793\nK Rb Ga Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.774400 0.225601 0.225601 Cl\n0.225601 0.225601 0.774399 Cl\n0.225601 0.774400 0.774399 Cl\n0.225601 0.774400 0.225600 Cl\n0.774400 0.225601 0.774400 Cl\n0.774400 0.774400 0.225601 Cl\n",
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{
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"structure_string": "Li2 Co2 Sb2 O8\n1.0\n5.886000 0.000000 0.000000\n2.942999 5.394626 0.001302\n2.942999 1.799437 5.085668\nLi Co Sb O\n2 2 2 8\ndirect\n0.143227 0.106773 0.106773 Li\n0.856773 0.893228 0.893227 Li\n-0.000000 0.500001 0.500000 Co\n0.500000 0.500001 0.500000 Co\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.263817 0.253537 0.253537 O\n0.274735 0.243656 0.706876 O\n0.274735 0.706877 0.243655 O\n0.729110 0.253537 0.253537 O\n0.270890 0.746464 0.746463 O\n0.725265 0.756345 0.293123 O\n0.725265 0.293124 0.756344 O\n0.736182 0.746464 0.746463 O\n",
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{
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{
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"structure_string": "Zn2 Ga1 Cu1 Se4\n1.0\n4.016557 0.005590 12.750041\n1.965435 3.502831 12.750041\n0.009531 0.005590 13.367729\nZn Ga Cu Se\n2 1 1 4\ndirect\n0.497072 0.497071 0.497070 Zn\n0.746445 0.746443 0.746442 Zn\n0.249978 0.249977 0.249977 Ga\n0.007246 0.007246 0.007246 Cu\n0.941352 0.941351 0.941349 Se\n0.186752 0.186752 0.186751 Se\n0.436025 0.436024 0.436023 Se\n0.685137 0.685136 0.685135 Se\n",
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{
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"updated_at": "2022-09-04T14:38:11.163329Z",
"structure_string": "Sm2 Tl2 Mo4 O16\n1.0\n6.265161 -0.000000 0.000000\n0.000000 6.265161 -0.000000\n0.000000 -0.000000 9.541623\nSm Tl Mo O\n2 2 4 16\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.000000 0.750000 Mo\n0.000000 0.500000 0.750000 Mo\n0.500000 0.000000 0.250000 Mo\n0.000000 0.500000 0.250000 Mo\n0.115745 0.695980 0.138053 O\n0.115745 0.304019 0.861947 O\n0.884255 0.695980 0.861947 O\n0.304019 0.115745 0.138053 O\n0.695980 0.884255 0.138053 O\n0.884255 0.304019 0.138053 O\n0.615745 0.195981 0.361947 O\n0.384255 0.195981 0.638053 O\n0.195981 0.384255 0.361947 O\n0.615745 0.804019 0.638053 O\n0.304019 0.884255 0.861947 O\n0.384255 0.804019 0.361947 O\n0.195981 0.615745 0.638053 O\n0.804019 0.384255 0.638053 O\n0.804019 0.615745 0.361947 O\n0.695980 0.115745 0.861947 O\n",
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{
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"structure_string": "Li2 Co2 Ge2 O8\n1.0\n0.000000 5.062212 0.002584\n5.613154 0.000000 0.000000\n0.000000 -5.057194 -6.232339\nLi Co Ge O\n2 2 2 8\ndirect\n0.747093 0.662771 0.751242 Li\n0.747092 0.337228 0.251242 Li\n0.992354 0.176765 0.997268 Co\n0.992353 0.823234 0.497268 Co\n0.500689 0.841695 0.000819 Ge\n0.500690 0.158305 0.500819 Ge\n0.832341 0.867215 0.980534 O\n0.383749 0.134837 0.021856 O\n0.139277 0.703658 0.761521 O\n0.659453 0.328279 0.736467 O\n0.383750 0.865163 0.521856 O\n0.832341 0.132784 0.480534 O\n0.139277 0.296341 0.261521 O\n0.659453 0.671720 0.236466 O\n",
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{
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{
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"structure_string": "Li12 Ga4 Ge4 O20\n1.0\n4.980660 0.000000 0.000000\n0.000000 5.480020 0.000000\n0.000000 0.000000 15.849888\nLi Ga Ge O\n12 4 4 20\ndirect\n0.492236 0.324509 0.403187 Li\n0.492120 0.329016 0.803034 Li\n0.992120 0.670984 0.196966 Li\n0.992120 0.170984 0.303034 Li\n0.494944 0.339427 0.995464 Li\n0.994944 0.660573 0.004536 Li\n0.492120 0.829016 0.696966 Li\n0.494944 0.839427 0.504536 Li\n0.492236 0.824509 0.096813 Li\n0.992236 0.175491 0.903187 Li\n0.992236 0.675491 0.596814 Li\n0.994944 0.160573 0.495464 Li\n0.492167 0.831747 0.299455 Ga\n0.492167 0.331747 0.200545 Ga\n0.992167 0.668253 0.799455 Ga\n0.992167 0.168253 0.700545 Ga\n0.498194 0.339893 0.595928 Ge\n0.998194 0.660107 0.404072 Ge\n0.998194 0.160107 0.095928 Ge\n0.498194 0.839893 0.904073 Ge\n0.597648 0.656242 0.204231 O\n0.097648 0.343757 0.795769 O\n0.113171 0.818857 0.308029 O\n0.613171 0.181143 0.691971 O\n0.613171 0.681143 0.808029 O\n0.113171 0.318857 0.191971 O\n0.102757 0.355528 0.397971 O\n0.602757 0.644472 0.602029 O\n0.602757 0.144472 0.897972 O\n0.102757 0.855527 0.102029 O\n0.604198 0.177927 0.507037 O\n0.604198 0.677927 0.992963 O\n0.104198 0.322073 0.007037 O\n0.632563 0.177464 0.104420 O\n0.132563 0.322536 0.604420 O\n0.132563 0.822536 0.895580 O\n0.597648 0.156242 0.295769 O\n0.632563 0.677464 0.395580 O\n0.104198 0.822073 0.492963 O\n0.097648 0.843757 0.704232 O\n",
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"volume_molar": 6.513076035971557,
"formula_full": "Li12 Ga4 Ge4 O20",
"formula_reduced": "Li3GaGeO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.5207315775,
"spacegroup": 33
}
]
}