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{
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"structure_string": "Cd4 Ru4 O14\n1.0\n6.052329 0.000000 0.000000\n3.026165 5.241471 0.000000\n3.026165 1.747157 4.941706\nCd O Ru\n4 14 4\ndirect\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.167546 0.167547 0.082453 O\n0.582453 0.167547 0.082453 O\n0.167546 0.582455 0.082453 O\n0.417546 0.417548 0.332453 O\n0.832453 0.417548 0.332453 O\n0.417546 0.832453 0.332453 O\n0.875000 0.875000 0.374999 O\n0.125000 0.125001 0.625000 O\n0.167547 0.582454 0.667546 O\n0.582454 0.582454 0.667546 O\n0.582453 0.167547 0.667547 O\n0.832454 0.417547 0.917546 O\n0.417547 0.832454 0.917546 O\n0.832454 0.832454 0.917546 O\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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{
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"structure_string": "Cu1 Ni2 H6 Rh1\n1.0\n0.000000 3.290728 3.290728\n3.290728 0.000000 3.290728\n3.290728 3.290728 0.000000\nCu H Ni Rh\n1 6 2 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.751145 0.751145 0.248855 H\n0.248855 0.751145 0.248855 H\n0.751145 0.248855 0.248855 H\n0.248855 0.248855 0.751145 H\n0.248855 0.751145 0.751145 H\n0.751145 0.248855 0.751145 H\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.500000 0.500000 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T15:51:43.478866Z",
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"structure_string": "Li8 Be8 H16 N4 F28\n1.0\n3.103827 0.000000 0.000000\n0.000000 10.000160 0.000000\n0.000000 0.000000 14.702832\nBe F H Li N\n8 28 16 8 4\ndirect\n0.731667 0.438667 0.139109 Be\n0.268333 0.938667 0.139109 Be\n0.731667 0.438667 0.360891 Be\n0.268333 0.938667 0.360891 Be\n0.731667 0.061333 0.639109 Be\n0.268333 0.561333 0.639109 Be\n0.731667 0.061333 0.860891 Be\n0.268333 0.561333 0.860891 Be\n0.260720 0.055816 0.058512 F\n0.739280 0.555816 0.058512 F\n0.735720 0.301274 0.088336 F\n0.264280 0.801274 0.088336 F\n0.235796 0.486194 0.161012 F\n0.764204 0.986194 0.161012 F\n0.731879 0.375541 0.250000 F\n0.268121 0.875541 0.250000 F\n0.235796 0.486194 0.338988 F\n0.764204 0.986194 0.338988 F\n0.735720 0.301274 0.411664 F\n0.264280 0.801274 0.411664 F\n0.260720 0.055816 0.441488 F\n0.739280 0.555816 0.441488 F\n0.260720 0.444184 0.558512 F\n0.739280 0.944184 0.558512 F\n0.735720 0.198726 0.588336 F\n0.264280 0.698726 0.588336 F\n0.235796 0.013806 0.661012 F\n0.764204 0.513806 0.661012 F\n0.731879 0.124459 0.750000 F\n0.268121 0.624459 0.750000 F\n0.235796 0.013806 0.838988 F\n0.764204 0.513806 0.838988 F\n0.735720 0.198726 0.911664 F\n0.264280 0.698726 0.911664 F\n0.260720 0.444184 0.941488 F\n0.739280 0.944184 0.941488 F\n0.419237 0.181381 0.192218 H\n0.580763 0.681381 0.192218 H\n0.037534 0.095996 0.250000 H\n0.043885 0.267394 0.250000 H\n0.962466 0.595996 0.250000 H\n0.956115 0.767394 0.250000 H\n0.419237 0.181381 0.307782 H\n0.580763 0.681381 0.307782 H\n0.419237 0.318619 0.692218 H\n0.580763 0.818619 0.692218 H\n0.043885 0.232606 0.750000 H\n0.037534 0.404004 0.750000 H\n0.956115 0.732606 0.750000 H\n0.962466 0.904004 0.750000 H\n0.419237 0.318619 0.807782 H\n0.580763 0.818619 0.807782 H\n0.761134 0.130758 0.031273 Li\n0.238866 0.630758 0.031273 Li\n0.761134 0.130758 0.468727 Li\n0.238866 0.630758 0.468727 Li\n0.761134 0.369242 0.531273 Li\n0.238866 0.869242 0.531273 Li\n0.761134 0.369242 0.968727 Li\n0.238866 0.869242 0.968727 Li\n0.233856 0.179160 0.250000 N\n0.766144 0.679160 0.250000 N\n0.233856 0.320840 0.750000 N\n0.766144 0.820840 0.750000 N\n",
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"structure_string": "Al2 H6 O6\n1.0\n5.020986 -0.008985 0.021466\n-1.190160 4.920161 -0.033786\n-2.259549 -1.294485 4.041141\nAl H O\n2 6 6\ndirect\n0.330785 0.000000 0.170741 Al\n0.690798 0.002323 0.849755 Al\n0.550759 0.599830 0.074178 H\n0.183438 0.431897 0.300755 H\n0.107309 0.774566 0.476431 H\n0.888400 0.217340 0.516132 H\n0.842460 0.580861 0.716246 H\n0.314297 0.236726 0.739232 H\n0.553634 0.794871 0.071433 O\n0.098812 0.218476 0.249472 O\n0.283124 0.777894 0.436460 O\n0.734050 0.233562 0.583351 O\n0.927665 0.795300 0.783894 O\n0.477466 0.237521 0.957016 O\n",
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{
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{
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},
{
"id": "oqmd-1345190",
"created_at": "2022-09-04T15:45:59.639500Z",
"updated_at": "2022-09-04T15:45:59.639536Z",
"structure_string": "K2 H6 O4\n1.0\n3.621884 -4.053739 0.000000\n3.621884 4.053739 0.000000\n-1.069611 0.000000 2.914911\nH K O\n6 2 4\ndirect\n0.263696 0.263696 0.182761 H\n0.753283 0.014459 0.355404 H\n0.014459 0.753283 0.355404 H\n0.985541 0.246717 0.644596 H\n0.246717 0.985541 0.644596 H\n0.736304 0.736304 0.817239 H\n0.653896 0.346104 0.000000 K\n0.346104 0.653896 0.000000 K\n0.717690 0.717690 0.114091 O\n0.791573 0.208427 0.500000 O\n0.208427 0.791573 0.500000 O\n0.282310 0.282310 0.885909 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"H",
"K",
"O"
],
"chemical_system": "H-K-O",
"density": 2.8759033024731906,
"density_atomic": 0.14019600273953037,
"volume": 85.59445180683757,
"volume_molar": 4.295515308798436,
"formula_full": "K2 H6 O4",
"formula_reduced": "KH3O2",
"formula_anonymous": "AB2C3",
"formation_energy": -1.32953248721834,
"spacegroup": 12
}
]
}