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"structure_string": "Ca4 Be1 Zn1\n1.0\n0.000000 4.601113 4.601113\n4.601113 0.000000 4.601113\n4.601113 4.601113 -0.000000\nCa Be Zn\n4 1 1\ndirect\n0.124070 0.625310 0.625310 Ca\n0.625310 0.625310 0.625310 Ca\n0.625310 0.124070 0.625310 Ca\n0.625310 0.625310 0.124070 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n",
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{
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"structure_string": "P2 H4 N2 O4\n1.0\n3.996593 0.000000 0.000000\n0.000000 3.745195 4.379242\n0.000000 -3.745195 4.379242\nP H N O\n2 4 2 4\ndirect\n0.577986 0.750000 0.750000 P\n0.422013 0.250000 0.250000 P\n0.646418 0.104419 0.395580 H\n0.353581 0.604419 0.895580 H\n0.353581 0.895580 0.604419 H\n0.646418 0.395580 0.104419 H\n0.000000 0.749999 0.250000 N\n0.000000 0.250000 0.749999 N\n0.783179 0.601547 0.601547 O\n0.216821 0.398452 0.398452 O\n0.216821 0.101547 0.101547 O\n0.783179 0.898452 0.898452 O\n",
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"structure_string": "Na3 Zn1\n1.0\n4.812663 0.000000 0.000000\n0.000000 4.812663 0.000000\n0.000000 -0.000000 4.812663\nNa Zn\n3 1\ndirect\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Zn\n",
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"updated_at": "2022-09-04T14:36:03.373103Z",
"structure_string": "K2 Be2 Co1\n1.0\n-3.173049 3.173049 3.195705\n3.173049 -3.173049 3.195705\n3.173049 3.173049 -3.195705\nK Be Co\n2 2 1\ndirect\n0.750001 0.250000 0.500000 K\n0.250000 0.750001 0.500000 K\n0.669144 0.669144 0.000000 Be\n0.330858 0.330858 0.000000 Be\n0.000000 0.000000 0.000000 Co\n",
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"updated_at": "2022-09-04T14:37:13.926954Z",
"structure_string": "Sr1 H12 Cl2 O6\n1.0\n3.967803 -6.872437 -0.000000\n3.967803 6.872437 0.000000\n0.000000 -0.000000 4.053107\nSr H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.551116 0.900850 0.898177 H\n0.099149 0.650266 0.898177 H\n0.448883 0.349733 0.101824 H\n0.650266 0.099149 0.101824 H\n0.900850 0.551116 0.101824 H\n0.349733 0.448883 0.898177 H\n0.114219 0.357340 0.482199 H\n0.243120 0.885780 0.482199 H\n0.756879 0.642659 0.517802 H\n0.357340 0.114219 0.517802 H\n0.885780 0.243120 0.517802 H\n0.642659 0.756879 0.482199 H\n0.666667 0.333332 0.421264 Cl\n0.333332 0.666667 0.578737 Cl\n-0.000000 0.674062 0.000000 O\n0.224595 -0.000000 0.500000 O\n-0.000000 0.224595 0.500000 O\n0.775405 0.775405 0.500000 O\n0.674062 -0.000000 0.000000 O\n0.325937 0.325937 0.000000 O\n",
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"created_at": "2022-09-04T14:37:32.711930Z",
"updated_at": "2022-09-04T14:37:32.711959Z",
"structure_string": "K8 P12\n1.0\n7.538205 0.000000 3.356825\n3.769101 7.321844 1.678412\n-0.048736 0.000000 10.251882\nK P\n8 12\ndirect\n0.249115 0.250000 0.501768 K\n0.500883 0.250000 0.998231 K\n0.990168 0.750000 0.019662 K\n0.259831 0.750000 0.480338 K\n0.740168 0.250000 0.519662 K\n0.499116 0.750000 0.001768 K\n0.750884 0.750000 0.498231 K\n0.009831 0.250000 0.980338 K\n0.572519 0.399216 0.246008 P\n0.971735 0.600783 0.746008 P\n0.726301 0.547396 0.250000 P\n0.717742 0.100784 0.253992 P\n0.282257 0.899216 0.746008 P\n0.023699 0.952603 0.250000 P\n0.181474 0.100784 0.246008 P\n0.273698 0.452603 0.750000 P\n0.818525 0.899216 0.753992 P\n0.427480 0.600783 0.753992 P\n0.976300 0.047396 0.750000 P\n0.028264 0.399216 0.253992 P\n",
"nsites": 20,
"nelements": 2,
"elements": [
"K",
"P"
],
"chemical_system": "K-P",
"density": 2.004444706552129,
"density_atomic": 0.03527114685330238,
"volume": 567.0357157135487,
"volume_molar": 17.07384447987167,
"formula_full": "K8 P12",
"formula_reduced": "K2P3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.4228778999999998,
"spacegroup": 70
}
]
}