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{
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{
"id": "mp-1444973",
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{
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{
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"structure_string": "Ba2 Eu1 Cu4 O8\n1.0\n1.940647 -13.864307 0.000000\n1.940647 13.864307 0.000000\n0.000000 0.000000 3.913904\nBa Eu Cu O\n2 1 4 8\ndirect\n0.635364 0.364636 0.500000 Ba\n0.364636 0.635364 0.500000 Ba\n0.500000 0.500000 0.500000 Eu\n0.937224 0.062776 0.000000 Cu\n0.062776 0.937224 0.000000 Cu\n0.787297 0.212703 0.000000 Cu\n0.212703 0.787297 0.000000 Cu\n0.854074 0.145926 0.000000 O\n0.145926 0.854074 0.000000 O\n0.554407 0.445593 0.000000 O\n0.445593 0.554407 0.000000 O\n0.719185 0.280815 0.000000 O\n0.280815 0.719185 0.000000 O\n0.945080 0.054920 0.500000 O\n0.054920 0.945080 0.500000 O\n",
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"formula_full": "Ba2 Eu1 Cu4 O8",
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{
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{
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"structure_string": "Er4 Ni4 O12\n1.0\n5.559041 0.000000 0.000000\n0.000000 5.181402 0.000000\n0.000000 5.187244 7.425960\nEr Ni O\n4 4 12\ndirect\n0.575899 0.728180 0.751166 Er\n0.924101 0.728180 0.251166 Er\n0.424101 0.271820 0.248834 Er\n0.075899 0.271820 0.748834 Er\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.964505 0.863012 0.744987 O\n0.535495 0.863012 0.244987 O\n0.035495 0.136988 0.255013 O\n0.464505 0.136988 0.755013 O\n0.811305 0.646018 0.551685 O\n0.688695 0.646018 0.051685 O\n0.188695 0.353982 0.448315 O\n0.311305 0.353982 0.948315 O\n0.701646 0.243382 0.443463 O\n0.798354 0.243382 0.943463 O\n0.298354 0.756618 0.556537 O\n0.201646 0.756618 0.056537 O\n",
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{
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{
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{
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{
"id": "mp-800299",
"created_at": "2022-09-04T14:46:13.707027Z",
"structure_string": "Li3 Co5 O1 F11\n1.0\n5.234166 0.000000 0.000000\n-2.569496 -4.951493 0.000000\n0.005851 2.808271 -8.625932\nLi Co O F\n3 5 1 11\ndirect\n0.790179 0.694316 0.941654 Li\n0.278054 0.709969 0.422996 Li\n0.211907 0.277187 0.072881 Li\n0.478825 0.300244 0.826243 Co\n0.968584 0.298803 0.335000 Co\n0.022583 0.731068 0.668815 Co\n0.518313 0.693330 0.172038 Co\n0.743854 0.287347 0.573458 Co\n0.971594 0.194212 0.524315 O\n0.028473 0.202527 0.779017 F\n0.519945 0.198917 0.271408 F\n0.570500 0.481680 0.628950 F\n0.924556 0.496943 0.876545 F\n0.465243 0.185233 0.026733 F\n0.523267 0.811692 0.967477 F\n0.041697 0.810391 0.470671 F\n0.069283 0.504028 0.133521 F\n0.445997 0.507542 0.374773 F\n0.469147 0.797216 0.721649 F\n0.957999 0.817356 0.211855 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.0145017292059295,
"density_atomic": 0.0894623504050106,
"volume": 223.55773025699355,
"volume_molar": 6.7314805979686305,
"formula_full": "Li3 Co5 O1 F11",
"formula_reduced": "Li3Co5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -92.30531129,
"energy_per_atom": -4.6152655645000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.34631129,
"band_gap": 0.9843,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9998286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.645000Z",
"spacegroup": 1
},
{
"id": "mp-1211816",
"created_at": "2022-09-04T14:46:09.931476Z",
"structure_string": "K4 In4 P8 Se24\n1.0\n6.618884 0.000000 0.000000\n0.000000 7.747936 0.000000\n0.000000 4.403151 22.977535\nK In P Se\n4 4 8 24\ndirect\n0.512744 0.673576 0.281384 K\n0.487256 0.326424 0.718616 K\n0.012744 0.326424 0.218616 K\n0.987256 0.673576 0.781384 K\n0.251282 0.908676 0.046115 In\n0.748718 0.091324 0.953885 In\n0.751282 0.091324 0.453885 In\n0.248718 0.908676 0.546115 In\n0.756093 0.904543 0.132450 P\n0.243907 0.095457 0.867550 P\n0.256093 0.095457 0.367550 P\n0.743907 0.904543 0.632450 P\n0.748055 0.658942 0.091664 P\n0.251945 0.341058 0.908336 P\n0.248055 0.341058 0.408336 P\n0.751945 0.658942 0.591664 P\n0.568264 0.413001 0.420074 Se\n0.431736 0.586999 0.579926 Se\n0.068264 0.586999 0.079926 Se\n0.931736 0.413001 0.920074 Se\n0.415459 0.887957 0.433077 Se\n0.584541 0.112043 0.566923 Se\n0.915459 0.112043 0.066923 Se\n0.084541 0.887957 0.933077 Se\n0.588333 0.748176 0.005103 Se\n0.411667 0.251824 0.994897 Se\n0.088333 0.251824 0.494897 Se\n0.911667 0.748176 0.505103 Se\n0.927233 0.856855 0.212626 Se\n0.072767 0.143145 0.787374 Se\n0.427233 0.143145 0.287374 Se\n0.572767 0.856855 0.712626 Se\n0.433619 0.965126 0.146822 Se\n0.566381 0.034874 0.853178 Se\n0.933619 0.034874 0.353178 Se\n0.066381 0.965126 0.646822 Se\n0.582304 0.453763 0.146876 Se\n0.417696 0.546237 0.853124 Se\n0.082304 0.546237 0.353124 Se\n0.917696 0.453763 0.646876 Se\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"In",
"P",
"Se"
],
"chemical_system": "In-K-P-Se",
"density": 3.8872915501764256,
"density_atomic": 0.033945777514801996,
"volume": 1178.3497957163618,
"volume_molar": 17.74047083580294,
"formula_full": "K4 In4 P8 Se24",
"formula_reduced": "KIn(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -170.99137703,
"energy_per_atom": -4.27478442575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.66337703,
"band_gap": 1.3512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.146000Z",
"spacegroup": 14
}
]
}