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{
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{
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"structure_string": "Li1 Ca1 O3\n1.0\n3.779710 0.000000 0.000000\n0.000000 3.779710 0.000000\n0.000000 0.000000 3.779710\nLi Ca O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "Eu8 As6\n1.0\n-4.593187 4.593187 4.593187\n4.593187 -4.593187 4.593187\n4.593187 4.593187 -4.593187\nEu As\n8 6\ndirect\n0.500000 0.000000 0.364299 Eu\n0.635701 0.635701 0.635701 Eu\n0.000000 0.364299 0.500000 Eu\n0.364299 0.500000 0.000000 Eu\n0.000000 0.864299 0.500000 Eu\n0.864299 0.500000 0.000000 Eu\n0.500000 0.000000 0.864299 Eu\n0.135701 0.135701 0.135701 Eu\n0.875000 0.125000 0.750000 As\n0.375000 0.250000 0.625000 As\n0.125000 0.750000 0.875000 As\n0.750000 0.875000 0.125000 As\n0.250000 0.625000 0.375000 As\n0.625000 0.375000 0.250000 As\n",
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{
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"created_at": "2022-09-04T14:45:56.987570Z",
"structure_string": "K8 Sb8 F32\n1.0\n4.645980 0.000000 0.000000\n0.000000 11.820065 0.000000\n0.000000 0.000000 16.692204\nK Sb F\n8 8 32\ndirect\n0.565960 0.000000 0.615947 K\n0.565960 0.000000 0.384053 K\n0.434040 0.500000 0.884053 K\n0.434040 0.500000 0.115947 K\n0.000000 0.250000 0.750000 K\n0.000000 0.750000 0.250000 K\n0.000000 0.750000 0.750000 K\n0.000000 0.250000 0.250000 K\n0.429799 0.000000 0.843017 Sb\n0.429799 0.000000 0.156983 Sb\n0.570201 0.500000 0.656983 Sb\n0.570201 0.500000 0.343017 Sb\n0.987010 0.252495 0.000000 Sb\n0.987010 0.747505 0.000000 Sb\n0.012990 0.752495 0.500000 Sb\n0.012990 0.247505 0.500000 Sb\n0.373148 0.325649 0.000000 F\n0.373148 0.674351 0.000000 F\n0.626852 0.825649 0.500000 F\n0.626852 0.174351 0.500000 F\n0.046710 0.000000 0.791479 F\n0.046710 0.000000 0.208521 F\n0.953290 0.500000 0.708521 F\n0.953290 0.500000 0.291479 F\n0.793335 0.351310 0.596517 F\n0.793335 0.648690 0.403483 F\n0.206665 0.851310 0.903483 F\n0.206665 0.148690 0.096517 F\n0.206665 0.148690 0.903483 F\n0.206665 0.851310 0.096517 F\n0.793335 0.648690 0.596517 F\n0.793335 0.351310 0.403483 F\n0.486410 0.382090 0.256465 F\n0.486410 0.617910 0.743535 F\n0.513590 0.882090 0.243535 F\n0.513590 0.117910 0.756465 F\n0.513590 0.117910 0.243535 F\n0.513590 0.882090 0.756465 F\n0.486410 0.617910 0.256465 F\n0.486410 0.382090 0.743535 F\n0.077073 0.132602 0.409484 F\n0.077073 0.867398 0.590516 F\n0.922927 0.632602 0.090516 F\n0.922927 0.367398 0.909484 F\n0.922927 0.367398 0.090516 F\n0.922927 0.632602 0.909484 F\n0.077073 0.867398 0.409484 F\n0.077073 0.132602 0.590516 F\n",
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"structure_string": "Rb2 Er4 Cu6 S10\n1.0\n1.966558 -6.956809 0.000000\n1.966558 6.956809 0.000000\n0.000000 0.000000 16.433360\nRb Er Cu S\n2 4 6 10\ndirect\n0.565477 0.434523 0.750000 Rb\n0.434523 0.565477 0.250000 Rb\n0.307918 0.692082 0.592857 Er\n0.692082 0.307918 0.407143 Er\n0.307918 0.692082 0.907143 Er\n0.692082 0.307918 0.092857 Er\n0.083988 0.916012 0.963444 Cu\n0.916012 0.083988 0.036556 Cu\n0.916012 0.083988 0.463444 Cu\n0.845283 0.154717 0.750000 Cu\n0.154717 0.845283 0.250000 Cu\n0.083988 0.916012 0.536556 Cu\n0.668339 0.331661 0.569399 S\n0.331661 0.668339 0.430601 S\n0.331661 0.668339 0.069399 S\n0.668339 0.331661 0.930601 S\n0.738175 0.261825 0.250000 S\n0.261825 0.738175 0.750000 S\n0.061901 0.938099 0.113302 S\n0.061901 0.938099 0.386698 S\n0.938099 0.061901 0.886698 S\n0.938099 0.061901 0.613302 S\n",
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"formula_full": "Rb2 Er4 Cu6 S10",
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},
{
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"created_at": "2022-09-04T14:45:56.961687Z",
"structure_string": "Li2 Fe4 C8 O24\n1.0\n9.675655 0.000000 0.000000\n0.000000 7.354658 0.000000\n0.000000 2.727379 8.056630\nLi Fe C O\n2 4 8 24\ndirect\n0.913857 0.255827 0.106053 Li\n0.413857 0.744173 0.893947 Li\n0.345735 0.289868 0.184247 Fe\n0.845735 0.710132 0.815753 Fe\n0.149741 0.819511 0.670468 Fe\n0.649741 0.180489 0.329532 Fe\n0.115019 0.516118 0.999831 C\n0.615019 0.483882 0.000169 C\n0.485404 0.505126 0.383289 C\n0.985404 0.494874 0.616711 C\n0.996811 0.013203 0.890739 C\n0.496811 0.986797 0.109261 C\n0.401808 0.000195 0.520701 C\n0.901808 0.999805 0.479299 C\n0.158484 0.372408 0.123226 O\n0.482072 0.466015 0.016949 O\n0.701334 0.369427 0.098676 O\n0.201334 0.630573 0.901324 O\n0.982072 0.533985 0.983051 O\n0.976668 0.365733 0.548818 O\n0.658484 0.627592 0.876774 O\n0.600938 0.414602 0.386076 O\n0.374771 0.468566 0.312111 O\n0.874771 0.531434 0.687889 O\n0.100938 0.585398 0.613924 O\n0.508148 0.862932 0.038274 O\n0.476668 0.634267 0.451182 O\n0.885534 0.905009 0.914290 O\n0.094434 0.988883 0.792402 O\n0.594434 0.011117 0.207598 O\n0.385534 0.094991 0.085710 O\n0.348287 0.875061 0.653252 O\n0.008148 0.137068 0.961726 O\n0.031152 0.964683 0.479917 O\n0.819087 0.918635 0.600027 O\n0.319087 0.081365 0.399973 O\n0.531152 0.035317 0.520083 O\n0.848287 0.124939 0.346748 O\n",
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"formula_full": "Li2 Fe4 C8 O24",
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"updated_at": "2021-11-28T01:37:09.064000Z",
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},
{
"id": "mp-1205789",
"created_at": "2022-09-04T14:45:57.063460Z",
"structure_string": "La3 Cu3 Pd3\n1.0\n3.709259 -6.424625 0.000000\n3.709259 6.424625 0.000000\n0.000000 0.000000 4.030383\nLa Cu Pd\n3 3 3\ndirect\n0.599972 0.000000 0.000000 La\n0.000000 0.599972 0.000000 La\n0.400028 0.400028 0.000000 La\n0.243919 0.000000 0.500000 Cu\n0.000000 0.243919 0.500000 Cu\n0.756081 0.756081 0.500000 Cu\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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],
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"density": 8.01008068571771,
"density_atomic": 0.04685233641522735,
"volume": 192.09287494731927,
"volume_molar": 12.853448132509271,
"formula_full": "La3 Cu3 Pd3",
"formula_reduced": "LaCuPd",
"formula_anonymous": "ABC",
"energy": -47.48874339,
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"updated_at": "2021-11-28T01:37:09.337000Z",
"spacegroup": 189
}
]
}