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{
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{
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"structure_string": "Th4 Ta12 O38\n1.0\n3.219365 -5.576104 0.000000\n3.219365 5.576104 0.000000\n0.000000 0.000000 20.197617\nTh Ta O\n4 12 38\ndirect\n0.333333 0.666667 0.500000 Th\n0.666667 0.333333 0.000000 Th\n0.666667 0.333333 0.500000 Th\n0.333333 0.666667 0.000000 Th\n0.652950 0.652950 0.843677 Ta\n0.347050 0.000000 0.843677 Ta\n0.000000 0.347050 0.843677 Ta\n0.000000 0.652950 0.343677 Ta\n0.347050 0.000000 0.656323 Ta\n0.347050 0.347050 0.343677 Ta\n0.652950 0.000000 0.343677 Ta\n0.347050 0.347050 0.156323 Ta\n0.000000 0.652950 0.156323 Ta\n0.000000 0.347050 0.656323 Ta\n0.652950 0.652950 0.656323 Ta\n0.652950 0.000000 0.156323 Ta\n0.666667 0.333333 0.145951 O\n0.333333 0.666667 0.645951 O\n0.333333 0.666667 0.354049 O\n0.666667 0.333333 0.854049 O\n0.333333 0.666667 0.854049 O\n0.666667 0.333333 0.354049 O\n0.666667 0.333333 0.645951 O\n0.333333 0.666667 0.145951 O\n0.619216 0.619216 0.942823 O\n0.380784 0.000000 0.942823 O\n0.000000 0.380784 0.942823 O\n0.000000 0.619216 0.442823 O\n0.380784 0.000000 0.557177 O\n0.380784 0.380784 0.442823 O\n0.619216 0.000000 0.442823 O\n0.380784 0.380784 0.057177 O\n0.236408 0.000000 0.156466 O\n0.236408 0.236408 0.656466 O\n0.000000 0.763592 0.656466 O\n0.000000 0.236408 0.156466 O\n0.763592 0.763592 0.156466 O\n0.236408 0.000000 0.343534 O\n0.763592 0.763592 0.343534 O\n0.763592 0.000000 0.656466 O\n0.000000 0.236408 0.343534 O\n0.000000 0.763592 0.843534 O\n0.763592 0.000000 0.843534 O\n0.236408 0.236408 0.843534 O\n0.597010 0.000000 0.250000 O\n0.597010 0.597010 0.750000 O\n0.000000 0.402990 0.750000 O\n0.000000 0.597010 0.250000 O\n0.402990 0.402990 0.250000 O\n0.402990 0.000000 0.750000 O\n0.619216 0.000000 0.057177 O\n0.619216 0.619216 0.557177 O\n0.000000 0.380784 0.557177 O\n0.000000 0.619216 0.057177 O\n",
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{
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.502256 0.000000 0.000000\n1.690129 9.999742 0.000000\n1.206576 1.577244 9.957425\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.866336 0.024292 0.196723 Li\n0.800423 0.311505 0.131468 Li\n0.133664 0.975708 0.803277 Li\n0.199577 0.688495 0.868532 Li\n0.537906 0.358688 0.529562 Li\n0.462094 0.641312 0.470438 Li\n0.837287 0.664174 0.165061 Mn\n0.000000 0.500000 0.500000 Mn\n0.162713 0.335826 0.834939 Mn\n0.336500 0.167329 0.164062 V\n0.500000 0.000000 0.500000 V\n0.663500 0.832671 0.835938 V\n0.729682 0.135873 0.900671 P\n0.948232 0.197209 0.429503 P\n0.270318 0.864127 0.099329 P\n0.051768 0.802791 0.570497 P\n0.406205 0.468580 0.234224 P\n0.593795 0.531420 0.765776 P\n0.830981 0.597212 0.939800 H\n0.835821 0.729736 0.393586 H\n0.169019 0.402788 0.060200 H\n0.164179 0.270264 0.606414 H\n0.504906 0.932192 0.270674 H\n0.495094 0.067808 0.729326 H\n0.778119 0.978982 0.908983 O\n0.672272 0.167539 0.047682 O\n0.700339 0.153171 0.494477 O\n0.831640 0.865246 0.487316 O\n0.807236 0.469074 0.852455 O\n0.985029 0.177512 0.839232 O\n0.855648 0.685513 0.965288 O\n0.999789 0.834225 0.717339 O\n0.000211 0.165775 0.282661 O\n0.900207 0.354495 0.424222 O\n0.813605 0.641399 0.369153 O\n0.221881 0.021018 0.091017 O\n0.144352 0.314487 0.034712 O\n0.168360 0.134754 0.512684 O\n0.014971 0.822488 0.160768 O\n0.299661 0.846829 0.505523 O\n0.192764 0.530926 0.147545 O\n0.186395 0.358601 0.630847 O\n0.099793 0.645505 0.575778 O\n0.521337 0.020764 0.297445 O\n0.451227 0.311405 0.240973 O\n0.358608 0.501475 0.379037 O\n0.327728 0.832461 0.952318 O\n0.478663 0.979236 0.702555 O\n0.339386 0.491593 0.833379 O\n0.518116 0.198443 0.813688 O\n0.481884 0.801557 0.186312 O\n0.660614 0.508407 0.166621 O\n0.641392 0.498525 0.620963 O\n0.548773 0.688595 0.759027 O\n",
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{
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"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.9315613939476541,
"density_atomic": 0.11908182144643431,
"volume": 453.46971808195275,
"volume_molar": 5.057145319790808,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.56955029,
"energy_per_atom": -5.269806486851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.82955029,
"band_gap": 3.5407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.030000Z",
"spacegroup": 1
}
]
}