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{
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{
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{
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{
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{
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"structure_string": "Ba4 Cu4 As8 O28\n1.0\n8.525002 0.000000 0.000000\n0.000000 6.011724 0.000000\n0.000000 5.541251 13.218504\nBa Cu As O\n4 4 8 28\ndirect\n0.349001 0.501954 0.787203 Ba\n0.849001 0.498046 0.712797 Ba\n0.650999 0.498046 0.212797 Ba\n0.150999 0.501954 0.287203 Ba\n0.358751 0.152988 0.121079 Cu\n0.141249 0.152988 0.621079 Cu\n0.641249 0.847012 0.878921 Cu\n0.858751 0.847012 0.378921 Cu\n0.465814 0.905441 0.342874 As\n0.680568 0.164591 0.005494 As\n0.034186 0.905441 0.842874 As\n0.534186 0.094559 0.657126 As\n0.319432 0.835409 0.994506 As\n0.819432 0.164591 0.505494 As\n0.180568 0.835409 0.494506 As\n0.965814 0.094559 0.157126 As\n0.588098 0.200107 0.106404 O\n0.088098 0.799893 0.393596 O\n0.411902 0.799893 0.893596 O\n0.911902 0.200107 0.606404 O\n0.649418 0.872656 0.013034 O\n0.149418 0.127344 0.486966 O\n0.350582 0.127344 0.986966 O\n0.850582 0.872656 0.513034 O\n0.658201 0.392898 0.892221 O\n0.158201 0.607102 0.607779 O\n0.341799 0.607102 0.107779 O\n0.841799 0.392898 0.392221 O\n0.886587 0.172941 0.033235 O\n0.386587 0.827059 0.466765 O\n0.113413 0.827059 0.966765 O\n0.613413 0.172941 0.533235 O\n0.627310 0.836588 0.738913 O\n0.127310 0.163412 0.761087 O\n0.372690 0.163412 0.261087 O\n0.872690 0.836588 0.238913 O\n0.443506 0.666655 0.310027 O\n0.943506 0.333345 0.189973 O\n0.556494 0.333345 0.689973 O\n0.056494 0.666655 0.810027 O\n0.346316 0.001499 0.651192 O\n0.846316 0.998501 0.848808 O\n0.653684 0.998501 0.348808 O\n0.153684 0.001499 0.151192 O\n",
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{
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{
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{
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{
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"structure_string": "Ba2 Cu18 Ge8\n1.0\n-4.186778 4.186778 6.031195\n4.186778 -4.186778 6.031195\n4.186778 4.186778 -6.031195\nBa Cu Ge\n2 18 8\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.060946 0.560946 0.266451 Cu\n0.705505 0.205505 0.266451 Cu\n0.939054 0.439054 0.733549 Cu\n0.439054 0.705505 0.500000 Cu\n0.205505 0.939054 0.500000 Cu\n0.560946 0.294495 0.500000 Cu\n0.794495 0.060946 0.500000 Cu\n0.294495 0.794495 0.733549 Cu\n0.438383 0.295859 0.734242 Cu\n0.795859 0.938383 0.734242 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.561617 0.704141 0.265758 Cu\n0.704141 0.438383 0.142524 Cu\n0.295859 0.561617 0.857476 Cu\n0.938383 0.204141 0.142524 Cu\n0.061617 0.795859 0.857476 Cu\n0.204141 0.061617 0.265758 Cu\n0.799284 0.299284 0.857045 Ge\n0.557761 0.057761 0.857045 Ge\n0.200716 0.700716 0.142955 Ge\n0.700716 0.557761 0.500000 Ge\n0.057761 0.200716 0.500000 Ge\n0.299284 0.442239 0.500000 Ge\n0.942239 0.799284 0.500000 Ge\n0.442239 0.942239 0.142955 Ge\n",
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],
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"formula_full": "Ba2 Cu18 Ge8",
"formula_reduced": "BaCu9Ge4",
"formula_anonymous": "AB4C9",
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"updated_at": "2021-11-28T01:37:18.993000Z",
"spacegroup": 140
},
{
"id": "mp-1228039",
"created_at": "2022-09-04T14:39:20.920955Z",
"structure_string": "Ba1 Cu6 Te6 Se1\n1.0\n7.000290 0.000000 0.000000\n0.000000 6.973309 0.000000\n0.000000 0.145456 7.068169\nBa Cu Te Se\n1 6 6 1\ndirect\n0.498734 0.500000 0.500000 Ba\n0.200248 0.200086 0.204266 Cu\n0.200248 0.799914 0.795734 Cu\n0.803121 0.194287 0.806317 Cu\n0.803121 0.805713 0.193683 Cu\n0.800143 0.791354 0.800814 Cu\n0.800143 0.208646 0.199186 Cu\n0.297088 0.000000 0.500000 Te\n0.699248 0.000000 0.500000 Te\n0.496677 0.296687 0.001448 Te\n0.496677 0.703313 0.998552 Te\n0.997194 0.494904 0.701398 Te\n0.997194 0.505096 0.298602 Te\n0.011464 0.000000 0.000000 Se\n",
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],
"chemical_system": "Ba-Cu-Se-Te",
"density": 6.560471003508574,
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"volume": 345.0339791812324,
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"formula_full": "Ba1 Cu6 Te6 Se1",
"formula_reduced": "BaCu6Te6Se",
"formula_anonymous": "ABC6D6",
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"updated_at": "2021-11-28T01:34:26.429000Z",
"spacegroup": 3
},
{
"id": "mp-1228010",
"created_at": "2022-09-04T14:41:16.868711Z",
"structure_string": "Ba1 Cu6 Te6 S1\n1.0\n6.958329 0.000000 0.000000\n0.000000 6.931402 0.000000\n0.000000 0.093201 7.022519\nBa Cu Te S\n1 6 6 1\ndirect\n0.498654 0.500000 0.500000 Ba\n0.193756 0.189692 0.195154 Cu\n0.193756 0.810308 0.804846 Cu\n0.811210 0.189640 0.811481 Cu\n0.811210 0.810360 0.188519 Cu\n0.805425 0.796754 0.805495 Cu\n0.805425 0.203246 0.194505 Cu\n0.294643 0.000000 0.500000 Te\n0.700688 0.000000 0.500000 Te\n0.495529 0.294877 0.999264 Te\n0.495529 0.705123 0.000736 Te\n0.999648 0.494600 0.702946 Te\n0.999648 0.505400 0.297054 Te\n0.005840 0.000000 0.000000 S\n",
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],
"chemical_system": "Ba-Cu-S-Te",
"density": 6.453189990371743,
"density_atomic": 0.041334155264019325,
"volume": 338.7029421691547,
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"formula_full": "Ba1 Cu6 Te6 S1",
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"updated_at": "2021-11-28T01:35:27.489000Z",
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}
]
}