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{
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{
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{
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"structure_string": "Ca2 C2 O6\n1.0\n3.124747 -4.426836 0.000000\n3.124747 4.426836 0.000000\n0.000000 0.000000 3.786270\nCa C O\n2 2 6\ndirect\n0.194949 0.805051 0.750000 Ca\n0.805051 0.194949 0.250000 Ca\n0.640759 0.640759 0.000000 C\n0.359241 0.359241 0.500000 C\n0.583496 0.416504 0.750000 O\n0.416504 0.583496 0.250000 O\n0.134293 0.351789 0.662584 O\n0.351789 0.134293 0.337416 O\n0.865707 0.648211 0.162584 O\n0.648211 0.865707 0.837416 O\n",
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},
{
"id": "mp-779593",
"created_at": "2022-09-04T14:42:04.453607Z",
"structure_string": "Na10 La2 O8\n1.0\n5.632303 0.000000 0.000000\n0.000000 7.676613 0.000000\n0.000000 0.000000 8.130798\nNa La O\n10 2 8\ndirect\n0.252395 0.759531 0.809040 Na\n0.252395 0.240469 0.809040 Na\n0.782258 0.500000 0.000000 Na\n0.252395 0.240469 0.190960 Na\n0.252395 0.759531 0.190960 Na\n0.747605 0.259531 0.309040 Na\n0.747605 0.740469 0.309040 Na\n0.217742 0.000000 0.500000 Na\n0.747605 0.259531 0.690960 Na\n0.747605 0.740469 0.690960 Na\n0.778086 0.000000 0.000000 La\n0.221914 0.500000 0.500000 La\n0.996221 0.000000 0.759225 O\n0.556456 0.243635 0.000000 O\n0.556456 0.756365 0.000000 O\n0.996221 0.000000 0.240775 O\n0.003779 0.500000 0.259225 O\n0.443544 0.256365 0.500000 O\n0.443544 0.743635 0.500000 O\n0.003779 0.500000 0.740775 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "La-Na-O",
"density": 3.002721807886672,
"density_atomic": 0.0568906854527439,
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"formula_full": "Na10 La2 O8",
"formula_reduced": "Na5LaO4",
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{
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"structure_string": "Cr2 P4 H30 N4 O22\n1.0\n6.123163 6.652087 0.000000\n-6.123163 6.652087 0.000000\n0.000000 2.032747 7.254731\nCr P H N O\n2 4 30 4 22\ndirect\n0.220434 0.220434 0.216720 Cr\n0.779566 0.779566 0.783281 Cr\n0.247146 0.492542 0.854064 P\n0.492542 0.247146 0.854064 P\n0.752854 0.507458 0.145936 P\n0.507458 0.752854 0.145936 P\n0.326446 0.673554 0.000000 H\n0.673554 0.326446 0.000000 H\n0.960945 0.357293 0.330834 H\n0.357293 0.960945 0.330834 H\n0.039055 0.642707 0.669166 H\n0.642707 0.039055 0.669166 H\n0.002494 0.249181 0.514717 H\n0.249181 0.002494 0.514717 H\n0.997506 0.750819 0.485283 H\n0.750819 0.997506 0.485283 H\n0.405017 0.405017 0.290853 H\n0.594983 0.594983 0.709147 H\n0.255227 0.389528 0.456665 H\n0.389528 0.255227 0.456665 H\n0.744773 0.610472 0.543335 H\n0.610472 0.744773 0.543335 H\n0.031873 0.031873 0.186941 H\n0.968127 0.968127 0.813059 H\n0.035090 0.168651 0.003372 H\n0.168651 0.035090 0.003372 H\n0.964910 0.831349 0.996628 H\n0.831349 0.964910 0.996628 H\n0.858802 0.279335 0.767718 H\n0.279335 0.858802 0.767718 H\n0.141198 0.720665 0.232282 H\n0.720665 0.141198 0.232282 H\n0.022444 0.346380 0.739627 H\n0.346380 0.022444 0.739627 H\n0.977556 0.653620 0.260373 H\n0.653620 0.977556 0.260373 H\n0.329921 0.329921 0.372575 N\n0.670079 0.670079 0.627425 N\n0.101035 0.101035 0.085559 N\n0.898965 0.898965 0.914441 N\n0.183587 0.411064 0.049455 O\n0.411064 0.183587 0.049455 O\n0.816413 0.588936 0.950545 O\n0.588936 0.816413 0.950545 O\n0.292382 0.653035 0.859560 O\n0.653035 0.292382 0.859560 O\n0.707618 0.346965 0.140440 O\n0.346965 0.707618 0.140440 O\n0.146961 0.493786 0.714453 O\n0.493786 0.146961 0.714453 O\n0.853039 0.506214 0.285547 O\n0.506214 0.853039 0.285547 O\n0.406514 0.406514 0.779214 O\n0.593486 0.593486 0.220786 O\n0.019646 0.261250 0.376005 O\n0.261250 0.019646 0.376005 O\n0.980354 0.738750 0.623995 O\n0.738750 0.980354 0.623995 O\n0.968268 0.256262 0.733545 O\n0.256262 0.968268 0.733545 O\n0.031732 0.743738 0.266455 O\n0.743738 0.031732 0.266455 O\n",
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"density_atomic": 0.10490752445273384,
"volume": 590.996692786647,
"volume_molar": 5.740427859122041,
"formula_full": "Cr2 P4 H30 N4 O22",
"formula_reduced": "CrP2H15N2O11",
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"energy": -377.96388021,
"energy_per_atom": -6.096191616290323,
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"updated_at": "2021-11-28T01:35:43.383000Z",
"spacegroup": 12
}
]
}