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{
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{
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"structure_string": "Ba12 Y4 Fe8 O30\n1.0\n6.072133 0.000000 0.000000\n0.000000 8.167569 0.000000\n0.000000 0.357506 18.701170\nBa Y Fe O\n12 4 8 30\ndirect\n0.278449 0.000000 0.250000 Ba\n0.721551 0.000000 0.750000 Ba\n0.327157 0.500000 0.250000 Ba\n0.672843 0.500000 0.750000 Ba\n0.750919 0.974074 0.088795 Ba\n0.750919 0.025926 0.411205 Ba\n0.249081 0.025926 0.911205 Ba\n0.249081 0.974074 0.588795 Ba\n0.250070 0.500952 0.577450 Ba\n0.250070 0.499048 0.922550 Ba\n0.749930 0.499048 0.422550 Ba\n0.749930 0.500952 0.077450 Ba\n0.251887 0.753641 0.409191 Y\n0.251887 0.246359 0.090809 Y\n0.748113 0.246359 0.590809 Y\n0.748113 0.753641 0.909191 Y\n0.253696 0.754395 0.059573 Fe\n0.253696 0.245605 0.440427 Fe\n0.746304 0.245605 0.940427 Fe\n0.746304 0.754395 0.559573 Fe\n0.774407 0.769553 0.265550 Fe\n0.774407 0.230447 0.234450 Fe\n0.225593 0.230447 0.734450 Fe\n0.225593 0.769553 0.765550 Fe\n0.798836 0.000000 0.250000 O\n0.201164 0.000000 0.750000 O\n0.765088 0.957542 0.608988 O\n0.765088 0.042458 0.891012 O\n0.234912 0.042458 0.391012 O\n0.234912 0.957542 0.108988 O\n0.245004 0.528619 0.089502 O\n0.245004 0.471381 0.410498 O\n0.754996 0.471381 0.910498 O\n0.754996 0.528619 0.589502 O\n0.053006 0.723871 0.306779 O\n0.053006 0.276129 0.193221 O\n0.946994 0.276129 0.693221 O\n0.946994 0.723871 0.806779 O\n0.553989 0.748639 0.337887 O\n0.553989 0.251361 0.162113 O\n0.446011 0.251361 0.662113 O\n0.446011 0.748639 0.837887 O\n0.488724 0.765385 0.501573 O\n0.488724 0.234615 0.998427 O\n0.511276 0.234615 0.498427 O\n0.511276 0.765385 0.001573 O\n0.013155 0.769049 0.992682 O\n0.013155 0.230951 0.507318 O\n0.986845 0.230951 0.007318 O\n0.986845 0.769049 0.492682 O\n0.337058 0.693130 0.680014 O\n0.337058 0.306870 0.819986 O\n0.662942 0.306870 0.319986 O\n0.662942 0.693130 0.180014 O\n",
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"structure_string": "Cu2 H12 S2 O14\n1.0\n6.897100 2.776161 0.000000\n-6.897100 2.776161 0.000000\n0.000000 1.206305 7.126964\nCu H S O\n2 12 2 14\ndirect\n0.870320 0.148282 0.998833 Cu\n0.148282 0.870320 0.498833 Cu\n0.979494 0.166263 0.640480 H\n0.166263 0.979494 0.140480 H\n0.153680 0.464548 0.676372 H\n0.464548 0.153680 0.176372 H\n0.431203 0.260165 0.704309 H\n0.260165 0.431203 0.204309 H\n0.432099 0.352323 0.499137 H\n0.352323 0.432099 0.999137 H\n0.389411 0.764877 0.985191 H\n0.764877 0.389411 0.485191 H\n0.522261 0.916500 0.776285 H\n0.916500 0.522261 0.276285 H\n0.835608 0.622112 0.922957 S\n0.622112 0.835608 0.422957 S\n0.003907 0.673152 0.754129 O\n0.673152 0.003907 0.254129 O\n0.456651 0.816024 0.571118 O\n0.816024 0.456651 0.071118 O\n0.569146 0.472451 0.876784 O\n0.472451 0.569146 0.376784 O\n0.871369 0.957726 0.486435 O\n0.957726 0.871369 0.986435 O\n0.056997 0.285945 0.738137 O\n0.285945 0.056997 0.238137 O\n0.423060 0.224477 0.572506 O\n0.224477 0.423060 0.072506 O\n0.529814 0.943335 0.911626 O\n0.943335 0.529814 0.411626 O\n",
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"elements": [
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],
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"volume": 272.926516694685,
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"formula_full": "Cu2 H12 S2 O14",
"formula_reduced": "CuH6SO7",
"formula_anonymous": "ABC6D7",
"energy": -167.76521094999998,
"energy_per_atom": -5.592173698333332,
"energy_above_hull": null,
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"energy_uncorrected": -158.14721095,
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"updated_at": "2021-11-28T01:39:51.018000Z",
"spacegroup": 9
},
{
"id": "mp-1180531",
"created_at": "2022-09-04T14:48:29.092483Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n-2.890256 2.943425 4.643528\n2.890256 -2.943425 4.643528\n2.890256 2.943425 -4.643528\nMn Ni O\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.880392 0.130392 0.750000 Ni\n0.119608 0.869608 0.250000 Ni\n0.725205 0.748766 0.976439 O\n0.749056 0.270363 0.021307 O\n0.727673 0.251234 0.476439 O\n0.749056 0.727749 0.478693 O\n0.272327 0.748766 0.523561 O\n0.250944 0.272251 0.521307 O\n0.274795 0.251234 0.023561 O\n0.250944 0.729637 0.978693 O\n",
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"elements": [
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],
"chemical_system": "Mn-Ni-O",
"density": 4.8879865957721735,
"density_atomic": 0.08859938147755138,
"volume": 158.01464712874107,
"volume_molar": 6.797046051078633,
"formula_full": "Mn4 Ni2 O8",
"formula_reduced": "Mn2NiO4",
"formula_anonymous": "AB2C4",
"energy": -111.85515937,
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"formation_energy": null,
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"energy_uncorrected": -94.60515937,
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"updated_at": "2021-11-28T01:39:51.003000Z",
"spacegroup": 74
},
{
"id": "mp-1176250",
"created_at": "2022-09-04T14:48:30.032806Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.949126 0.000000 0.000000\n1.356556 9.742603 0.000000\n-0.086039 -0.681140 -10.062032\nLi Mn Co O\n9 2 5 16\ndirect\n0.129400 0.242938 0.195762 Li\n0.885069 0.762409 0.311734 Li\n0.622697 0.246919 0.441291 Li\n0.364066 0.752574 0.560988 Li\n0.123547 0.255451 0.685155 Li\n0.855664 0.745680 0.808906 Li\n0.620447 0.245784 0.931492 Li\n0.389699 0.754216 0.066366 Li\n0.488528 0.989972 0.247633 Li\n0.004850 0.997250 0.007441 Mn\n0.751287 0.496301 0.125292 Mn\n0.250100 0.495478 0.385107 Co\n0.997338 0.001602 0.488505 Co\n0.750768 0.506225 0.633402 Co\n0.505548 0.007155 0.745767 Co\n0.244956 0.501889 0.869425 Co\n0.555360 0.108451 0.082558 O\n0.298598 0.602851 0.212813 O\n0.053272 0.114227 0.361153 O\n0.802977 0.615573 0.465446 O\n0.600225 0.114467 0.592513 O\n0.304688 0.627796 0.713593 O\n0.069829 0.113875 0.847377 O\n0.800859 0.610692 0.977763 O\n0.698133 0.383347 0.277277 O\n0.401089 0.885141 0.415119 O\n0.194514 0.383910 0.527820 O\n0.944473 0.895619 0.650242 O\n0.685619 0.380749 0.773212 O\n0.458613 0.893613 0.910359 O\n0.202684 0.386773 0.044798 O\n0.945101 0.881072 0.143692 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152735272673548,
"density_atomic": 0.1106868301449959,
"volume": 289.10395173555077,
"volume_molar": 5.4407021613241655,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -204.91174315,
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"updated_at": "2021-11-28T01:39:50.971000Z",
"spacegroup": 1
}
]
}