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"structure_string": "Li8 Co5 O10\n1.0\n5.138655 0.033427 -0.064730\n-2.494423 5.920798 -0.049591\n-1.832819 -0.942584 7.757359\nLi Co O\n8 5 10\ndirect\n0.710876 0.130646 0.964618 Li\n0.527944 0.960749 0.345754 Li\n0.289124 0.869355 0.035382 Li\n0.472056 0.039253 0.654247 Li\n0.080030 0.503065 0.167188 Li\n0.099940 0.679776 0.444066 Li\n0.900060 0.320226 0.555934 Li\n0.919970 0.496937 0.832812 Li\n0.900916 0.898491 0.694859 Co\n0.500000 0.500001 0.500000 Co\n0.099084 0.101510 0.305142 Co\n0.701117 0.696720 0.096901 Co\n0.298884 0.303282 0.903099 Co\n0.900902 0.179723 0.775361 O\n0.714347 0.979597 0.164738 O\n0.699237 0.427259 0.005612 O\n0.471520 0.205647 0.458623 O\n0.099098 0.820278 0.224639 O\n0.300763 0.572741 -0.005612 O\n0.285653 0.020404 0.835262 O\n0.528480 0.794354 0.541377 O\n0.104199 0.379790 0.382774 O\n0.895801 0.620211 0.617226 O\n",
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335948 4.335948 4.469422\n4.335948 -4.335948 4.469422\n4.335948 4.335948 -4.469422\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.665778 0.622904 0.650903 Na\n0.972001 0.014875 0.349098 Na\n0.985125 0.334222 0.957127 Na\n0.377096 0.027999 0.042874 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.518282 0.758391 0.267962 Si\n0.490429 0.250319 0.732038 Si\n0.241610 0.509572 0.759891 Si\n0.749681 0.481718 0.240110 Si\n0.000000 0.000000 0.000000 Cl\n0.571441 0.288382 0.982199 O\n0.711618 0.693817 0.283058 O\n0.698865 0.392234 0.389157 O\n0.607765 0.996923 0.306631 O\n0.690292 0.301135 0.693370 O\n0.443359 0.716274 0.433451 O\n0.282825 0.009910 0.566550 O\n0.990090 0.556640 0.272915 O\n0.283726 0.717175 0.727085 O\n0.410759 0.428560 0.716942 O\n0.306183 0.589241 0.017801 O\n0.003077 0.309708 0.610843 O\n",
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"structure_string": "Zn4 B6 O13\n1.0\n6.140703 0.000000 -2.171066\n-3.070351 5.318004 -2.171066\n-0.000000 -0.000000 6.513198\nZn B O\n4 6 13\ndirect\n0.305702 0.305702 0.305702 Zn\n-0.000000 0.694297 -0.000001 Zn\n0.000000 0.000000 0.694298 Zn\n0.694298 -0.000000 -0.000001 Zn\n0.500000 0.749999 0.249999 B\n0.500000 0.250000 0.750000 B\n0.750000 0.250000 0.499999 B\n0.250000 0.749999 0.499999 B\n0.750000 0.500000 0.249999 B\n0.250000 0.500000 0.750000 B\n0.555985 0.555985 0.279938 O\n0.000000 0.000000 0.000000 O\n0.720060 0.276045 0.276045 O\n0.276046 0.276045 0.720060 O\n0.555985 0.279939 0.555984 O\n0.279939 0.555985 0.555984 O\n0.444015 0.000000 0.723954 O\n0.276045 0.720060 0.276045 O\n0.444015 0.723954 -0.000001 O\n-0.000000 0.723954 0.444014 O\n0.723954 0.444015 -0.000001 O\n-0.000000 0.444015 0.723954 O\n0.723954 0.000000 0.444015 O\n",
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},
{
"id": "jvasp-57182",
"created_at": "2022-09-04T14:37:51.777306Z",
"updated_at": "2022-09-04T14:37:51.777320Z",
"structure_string": "Ca4 Al6 O13\n1.0\n6.946485 -0.000000 -2.455954\n-3.473242 6.015832 -2.455954\n0.000000 0.000000 7.367859\nCa Al O\n4 6 13\ndirect\n-0.000000 -0.000000 0.685563 Ca\n0.685564 0.000000 0.000001 Ca\n0.314437 0.314436 0.314437 Ca\n0.000000 0.685563 0.000000 Ca\n0.750001 0.500000 0.250001 Al\n0.250000 0.750000 0.500001 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750001 Al\n0.500000 0.750000 0.250001 Al\n0.750001 0.250000 0.500001 Al\n0.000000 0.533044 0.254745 O\n0.533045 0.254744 0.000001 O\n0.278299 0.745255 0.745256 O\n0.745256 0.278299 0.745256 O\n0.254745 -0.000000 0.533045 O\n0.721701 0.466955 0.466956 O\n0.533045 0.000000 0.254745 O\n0.466956 0.721701 0.466956 O\n0.000000 0.254744 0.533045 O\n0.466956 0.466955 0.721701 O\n0.254745 0.533044 0.000000 O\n0.745256 0.745255 0.278300 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.8594422687326237,
"density_atomic": 0.07470088175213573,
"volume": 307.8946253447995,
"volume_molar": 8.061672926408027,
"formula_full": "Ca4 Al6 O13",
"formula_reduced": "Ca4Al6O13",
"formula_anonymous": "A4B6C13",
"energy_above_hull": 2.0614649556521742,
"spacegroup": 217
}
]
}