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{
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{
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{
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"structure_string": "Cs12 Na8 Sn4 P12\n1.0\n3.461474 -10.318573 0.000000\n3.461474 10.318573 0.000000\n0.000000 0.000000 16.558183\nCs Na Sn P\n12 8 4 12\ndirect\n0.941420 0.607256 0.827288 Cs\n0.558580 0.892744 0.327288 Cs\n0.392744 0.058580 0.172712 Cs\n0.058580 0.392744 0.172712 Cs\n0.892744 0.558580 0.327288 Cs\n0.441420 0.107256 0.672712 Cs\n0.607256 0.941420 0.827288 Cs\n0.267491 0.267491 0.321345 Cs\n0.767491 0.767491 0.178655 Cs\n0.232509 0.232509 0.821345 Cs\n0.732509 0.732509 0.678655 Cs\n0.107256 0.441420 0.672712 Cs\n0.919396 0.080604 0.000000 Na\n0.580604 0.419396 0.500000 Na\n0.080604 0.919396 0.000000 Na\n0.419396 0.580604 0.500000 Na\n0.754097 0.245903 0.000000 Na\n0.745903 0.254097 0.500000 Na\n0.245903 0.754097 0.000000 Na\n0.254097 0.745903 0.500000 Na\n0.587397 0.412603 0.000000 Sn\n0.912603 0.087397 0.500000 Sn\n0.412603 0.587397 0.000000 Sn\n0.087397 0.912603 0.500000 Sn\n0.875238 0.561099 0.091305 P\n0.438901 0.124762 0.908695 P\n0.624762 0.938901 0.591305 P\n0.938901 0.624762 0.591305 P\n0.124762 0.438901 0.908695 P\n0.561099 0.875238 0.091305 P\n0.375238 0.061099 0.408695 P\n0.200781 0.200781 0.582367 P\n0.700781 0.700781 0.917633 P\n0.299219 0.299219 0.082367 P\n0.061099 0.375238 0.408695 P\n0.799219 0.799219 0.417633 P\n",
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"structure_string": "Li1 Mg30 Co1 O32\n1.0\n8.501903 0.000000 0.000000\n0.000000 8.501903 0.000000\n0.000000 0.000000 8.510769\nLi Mg Co O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255165 0.255165 0.000000 Mg\n0.255165 0.744835 0.000000 Mg\n0.744835 0.255165 0.000000 Mg\n0.744835 0.744835 0.000000 Mg\n0.251170 0.251170 0.500000 Mg\n0.251170 0.748830 0.500000 Mg\n0.748830 0.251170 0.500000 Mg\n0.748830 0.748830 0.500000 Mg\n0.000000 0.251456 0.250822 Mg\n0.000000 0.748544 0.250822 Mg\n0.500000 0.253612 0.247177 Mg\n0.500000 0.746388 0.247177 Mg\n0.000000 0.251456 0.749178 Mg\n0.000000 0.748544 0.749178 Mg\n0.500000 0.253612 0.752823 Mg\n0.500000 0.746388 0.752823 Mg\n0.251456 0.000000 0.250822 Mg\n0.253612 0.500000 0.247177 Mg\n0.748544 0.000000 0.250822 Mg\n0.746388 0.500000 0.247177 Mg\n0.251456 0.000000 0.749178 Mg\n0.253612 0.500000 0.752823 Mg\n0.748544 0.000000 0.749178 Mg\n0.746388 0.500000 0.752823 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.247885 O\n0.000000 0.500000 0.249567 O\n0.500000 0.000000 0.249567 O\n0.500000 0.500000 0.255947 O\n0.000000 0.000000 0.752115 O\n0.000000 0.500000 0.750433 O\n0.500000 0.000000 0.750433 O\n0.500000 0.500000 0.744053 O\n0.249179 0.249179 0.249209 O\n0.249179 0.750821 0.249209 O\n0.750821 0.249179 0.249209 O\n0.750821 0.750821 0.249209 O\n0.249179 0.249179 0.750791 O\n0.249179 0.750821 0.750791 O\n0.750821 0.249179 0.750791 O\n0.750821 0.750821 0.750791 O\n0.000000 0.241429 0.000000 O\n0.000000 0.758571 0.000000 O\n0.500000 0.241435 0.000000 O\n0.500000 0.758565 0.000000 O\n0.000000 0.248327 0.500000 O\n0.000000 0.751673 0.500000 O\n0.500000 0.248127 0.500000 O\n0.500000 0.751873 0.500000 O\n0.241429 0.000000 0.000000 O\n0.241435 0.500000 0.000000 O\n0.758571 0.000000 0.000000 O\n0.758565 0.500000 0.000000 O\n0.248327 0.000000 0.500000 O\n0.248127 0.500000 0.500000 O\n0.751673 0.000000 0.500000 O\n0.751873 0.500000 0.500000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mg-O",
"density": 3.527972980586571,
"density_atomic": 0.10403485819962902,
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"volume_molar": 5.788579774333248,
"formula_full": "Li1 Mg30 Co1 O32",
"formula_reduced": "LiMg30CoO32",
"formula_anonymous": "ABC30D32",
"energy": -404.63297682,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -381.01097682,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.358000Z",
"spacegroup": 123
},
{
"id": "mp-555081",
"created_at": "2022-09-04T14:47:09.621354Z",
"structure_string": "Er6 Cu2 Ge2 S14\n1.0\n4.886837 -8.464250 0.000000\n4.886837 8.464250 0.000000\n0.000000 0.000000 5.860993\nEr Cu Ge S\n6 2 2 14\ndirect\n0.221550 0.358083 0.755558 Er\n0.778450 0.641917 0.255558 Er\n0.863467 0.221550 0.255558 Er\n0.136533 0.778450 0.755558 Er\n0.641917 0.863467 0.755558 Er\n0.358083 0.136533 0.255558 Er\n0.000000 0.000000 0.672735 Cu\n0.000000 0.000000 0.172735 Cu\n0.666667 0.333333 0.835743 Ge\n0.333333 0.666667 0.335743 Ge\n0.519724 0.423572 0.000018 S\n0.738691 0.896044 0.203751 S\n0.576428 0.096152 0.000018 S\n0.096152 0.519724 0.500018 S\n0.842647 0.738691 0.703751 S\n0.103956 0.842647 0.203751 S\n0.896044 0.157353 0.703751 S\n0.333333 0.666667 0.958038 S\n0.903848 0.480276 0.000018 S\n0.666667 0.333333 0.458038 S\n0.261309 0.103956 0.703751 S\n0.480276 0.576428 0.500018 S\n0.157353 0.261309 0.203751 S\n0.423572 0.903848 0.500018 S\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-Er-Ge-S",
"density": 5.9071686681035525,
"density_atomic": 0.04949869027502886,
"volume": 484.8613138377833,
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"formula_full": "Er6 Cu2 Ge2 S14",
"formula_reduced": "Er3CuGeS7",
"formula_anonymous": "ABC3D7",
"energy": -143.69860788,
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"updated_at": "2021-11-28T01:37:56.358000Z",
"spacegroup": 173
}
]
}