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{
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"structure_string": "Ca2 Cu2 P8 O24\n1.0\n4.385536 6.011423 0.000000\n-4.385536 6.011423 0.000000\n0.000000 4.652609 9.156057\nCa Cu P O\n2 2 8 24\ndirect\n0.950001 0.049999 0.750000 Ca\n0.049999 0.950001 0.250000 Ca\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.693191 0.683866 0.809423 P\n0.316134 0.306809 0.690577 P\n0.306809 0.316134 0.190577 P\n0.683866 0.693191 0.309423 P\n0.730454 0.282267 0.023871 P\n0.717733 0.269546 0.476129 P\n0.269546 0.717733 0.976129 P\n0.282267 0.730454 0.523871 P\n0.465759 0.671928 0.847960 O\n0.328072 0.534241 0.652040 O\n0.534241 0.328072 0.152040 O\n0.671928 0.465759 0.347960 O\n0.773258 0.498951 0.932174 O\n0.501049 0.226742 0.567826 O\n0.226742 0.501049 0.067826 O\n0.498951 0.773258 0.432174 O\n0.801953 0.663931 0.661125 O\n0.336069 0.198047 0.838875 O\n0.198047 0.336069 0.338875 O\n0.663931 0.801953 0.161125 O\n0.696655 0.868575 0.840175 O\n0.131425 0.303345 0.659825 O\n0.303345 0.131425 0.159825 O\n0.868575 0.696655 0.340175 O\n0.682938 0.196730 0.928426 O\n0.803270 0.317062 0.571574 O\n0.317062 0.803270 0.071574 O\n0.196730 0.682938 0.428426 O\n0.896945 0.171095 0.086062 O\n0.828905 0.103055 0.413938 O\n0.103055 0.828905 0.913938 O\n0.171095 0.896945 0.586062 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Cu-O-P",
"density": 2.8859238786007606,
"density_atomic": 0.07456998374466128,
"volume": 482.7679743537206,
"volume_molar": 8.075824155494931,
"formula_full": "Ca2 Cu2 P8 O24",
"formula_reduced": "CaCu(PO3)4",
"formula_anonymous": "ABC4D12",
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"energy_uncorrected": -251.34939612,
"band_gap": 0.1738999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.233000Z",
"spacegroup": 15
},
{
"id": "mp-604996",
"created_at": "2022-09-04T14:40:04.159165Z",
"structure_string": "Cu2 H24 N4 Cl8 O4\n1.0\n7.668077 0.000000 0.000000\n0.000000 7.668077 0.000000\n0.000000 0.000000 8.112938\nCu H N Cl O\n2 24 4 8 4\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.425702 0.574298 0.312622 H\n0.574298 0.425702 0.312622 H\n0.074298 0.074298 0.812622 H\n0.925702 0.925702 0.812622 H\n0.574298 0.425702 0.687378 H\n0.425702 0.574298 0.687378 H\n0.925702 0.925702 0.187378 H\n0.074298 0.074298 0.187378 H\n0.086727 0.568270 0.323557 H\n0.913273 0.431730 0.323557 H\n0.413273 0.068270 0.823557 H\n0.586727 0.931730 0.823557 H\n0.913273 0.431730 0.676443 H\n0.086727 0.568270 0.676443 H\n0.586727 0.931730 0.176443 H\n0.413273 0.068270 0.176443 H\n0.568270 0.086727 0.323557 H\n0.431730 0.913273 0.323557 H\n0.068270 0.413273 0.823557 H\n0.931730 0.586727 0.823557 H\n0.431730 0.913273 0.676443 H\n0.568270 0.086727 0.676443 H\n0.931730 0.586727 0.176443 H\n0.068270 0.413273 0.176443 H\n0.000000 0.500000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.250000 N\n0.291346 0.708654 0.000000 Cl\n0.708654 0.291346 0.000000 Cl\n0.208654 0.208654 0.500000 Cl\n0.791346 0.791346 0.500000 Cl\n0.283510 0.716490 0.500000 Cl\n0.716490 0.283510 0.500000 Cl\n0.216490 0.216490 0.000000 Cl\n0.783510 0.783510 0.000000 Cl\n0.500000 0.500000 0.241400 O\n0.000000 0.000000 0.741400 O\n0.500000 0.500000 0.758600 O\n0.000000 0.000000 0.258600 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Cl-Cu-H-N-O",
"density": 1.9316879247732406,
"density_atomic": 0.08804368327884728,
"volume": 477.0359262115356,
"volume_molar": 6.83994641719724,
"formula_full": "Cu2 H24 N4 Cl8 O4",
"formula_reduced": "CuH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -196.16795967,
"energy_per_atom": -4.670665706428571,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:46.047000Z",
"spacegroup": 136
}
]
}