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{
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{
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{
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"created_at": "2022-09-04T14:47:01.397899Z",
"structure_string": "Sr16 Zr12 O40\n1.0\n5.873912 0.000000 0.000000\n0.000000 5.901864 0.000000\n0.000000 0.000000 29.465100\nSr Zr O\n16 12 40\ndirect\n0.011385 0.026073 0.293964 Sr\n0.988615 0.973927 0.706036 Sr\n0.488615 0.973927 0.793964 Sr\n0.988615 0.526073 0.206036 Sr\n0.511385 0.026073 0.206036 Sr\n0.011385 0.473927 0.793964 Sr\n0.511385 0.473927 0.706036 Sr\n0.488615 0.526073 0.293964 Sr\n0.496721 0.468669 0.429895 Sr\n0.503279 0.531331 0.570105 Sr\n0.003279 0.531331 0.929895 Sr\n0.503279 0.968669 0.070105 Sr\n0.996721 0.468669 0.070105 Sr\n0.496721 0.031331 0.929895 Sr\n0.996721 0.031331 0.570105 Sr\n0.003279 0.968669 0.429895 Sr\n0.001592 0.999856 0.141880 Zr\n0.998408 0.000144 0.858120 Zr\n0.498408 0.000144 0.641880 Zr\n0.998408 0.499856 0.358120 Zr\n0.501592 0.999856 0.358120 Zr\n0.001592 0.500144 0.641880 Zr\n0.501592 0.500144 0.858120 Zr\n0.498408 0.499856 0.141880 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.070361 0.017927 0.070396 O\n0.929639 0.982073 0.929604 O\n0.429639 0.982073 0.570396 O\n0.929639 0.517927 0.429604 O\n0.570361 0.017927 0.429604 O\n0.070361 0.482073 0.570396 O\n0.570361 0.482073 0.929604 O\n0.429639 0.517927 0.070396 O\n0.211059 0.210039 0.368277 O\n0.788941 0.789961 0.631723 O\n0.288941 0.789961 0.868277 O\n0.788941 0.710039 0.131723 O\n0.711059 0.210039 0.131723 O\n0.211059 0.289961 0.868277 O\n0.711059 0.289961 0.631723 O\n0.288941 0.710039 0.368277 O\n0.209334 0.209213 0.489671 O\n0.790666 0.790787 0.510329 O\n0.290666 0.790787 0.989671 O\n0.790666 0.709213 0.010329 O\n0.709334 0.209213 0.010329 O\n0.209334 0.290787 0.989671 O\n0.709334 0.290787 0.510329 O\n0.290666 0.709213 0.489671 O\n0.210480 0.288405 0.150274 O\n0.789520 0.711595 0.849726 O\n0.289520 0.711595 0.650274 O\n0.789520 0.788405 0.349726 O\n0.710480 0.288405 0.349726 O\n0.210480 0.211595 0.650274 O\n0.710480 0.211595 0.849726 O\n0.289520 0.788405 0.150274 O\n0.059960 0.482633 0.287739 O\n0.940040 0.517367 0.712261 O\n0.440040 0.517367 0.787739 O\n0.940040 0.982633 0.212261 O\n0.559960 0.482633 0.212261 O\n0.059960 0.017367 0.787739 O\n0.559960 0.017367 0.712261 O\n0.440040 0.982633 0.287739 O\n",
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{
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{
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"formula_full": "Na8 Fe4 H16 C20 N24 O12",
"formula_reduced": "Na2FeH4C5(N2O)3",
"formula_anonymous": "AB2C3D4E5F6",
"energy": -571.87710824,
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"updated_at": "2021-11-28T01:35:24.488000Z",
"spacegroup": 58
},
{
"id": "mp-1224614",
"created_at": "2022-09-04T14:40:14.265415Z",
"structure_string": "K8 Yb4 Ti4 P12 O48\n1.0\n10.298215 0.000000 0.000000\n0.000000 10.298215 0.000000\n0.000000 0.000000 10.298215\nK Yb Ti P O\n8 4 4 12 48\ndirect\n0.543903 0.956097 0.043903 K\n0.956097 0.043903 0.543903 K\n0.456097 0.456097 0.456097 K\n0.043903 0.543903 0.956097 K\n0.325779 0.174221 0.825779 K\n0.174221 0.825779 0.325779 K\n0.674221 0.674221 0.674221 K\n0.825779 0.325779 0.174221 K\n0.169167 0.169167 0.169167 Yb\n0.830833 0.669167 0.330833 Yb\n0.669167 0.330833 0.830833 Yb\n0.330833 0.830833 0.669167 Yb\n0.395423 0.604577 0.104577 Ti\n0.895423 0.895423 0.895423 Ti\n0.104577 0.395423 0.604577 Ti\n0.604577 0.104577 0.395423 Ti\n0.204410 0.864076 0.995505 P\n0.004495 0.704410 0.635924 P\n0.364076 0.504495 0.795590 P\n0.704410 0.635924 0.004495 P\n0.504495 0.795590 0.364076 P\n0.864076 0.995505 0.204410 P\n0.795590 0.364076 0.504495 P\n0.995505 0.204410 0.864076 P\n0.635924 0.004495 0.704410 P\n0.295590 0.135924 0.495505 P\n0.495505 0.295590 0.135924 P\n0.135924 0.495505 0.295590 P\n0.054459 0.835479 0.986798 O\n0.013202 0.554459 0.664521 O\n0.335479 0.513202 0.945541 O\n0.554459 0.664521 0.013202 O\n0.513202 0.945541 0.335479 O\n0.835479 0.986798 0.054459 O\n0.945541 0.335479 0.513202 O\n0.986798 0.054459 0.835479 O\n0.664521 0.013202 0.554459 O\n0.445541 0.164521 0.486798 O\n0.486798 0.445541 0.164521 O\n0.164521 0.486798 0.445541 O\n0.269659 0.734448 0.043611 O\n0.956389 0.769659 0.765552 O\n0.234448 0.456389 0.730341 O\n0.769659 0.765552 0.956389 O\n0.456389 0.730341 0.234448 O\n0.734448 0.043611 0.269659 O\n0.730341 0.234448 0.456389 O\n0.043611 0.269659 0.734448 O\n0.765552 0.956389 0.769659 O\n0.230341 0.265552 0.543611 O\n0.543611 0.230341 0.265552 O\n0.265552 0.543611 0.230341 O\n0.260373 0.902323 0.864356 O\n0.135644 0.760373 0.597677 O\n0.402323 0.635644 0.739627 O\n0.760373 0.597677 0.135644 O\n0.635644 0.739627 0.402323 O\n0.902323 0.864356 0.260373 O\n0.739627 0.402323 0.635644 O\n0.864356 0.260373 0.902323 O\n0.597677 0.135644 0.760373 O\n0.239627 0.097677 0.364356 O\n0.364356 0.239627 0.097677 O\n0.097677 0.364356 0.239627 O\n0.229282 0.966922 0.099515 O\n0.900485 0.729282 0.533078 O\n0.466922 0.400485 0.770718 O\n0.729282 0.533078 0.900485 O\n0.400485 0.770718 0.466922 O\n0.966922 0.099515 0.229282 O\n0.770718 0.466922 0.400485 O\n0.099515 0.229282 0.966922 O\n0.533078 0.900485 0.729282 O\n0.270718 0.033078 0.599515 O\n0.599515 0.270718 0.033078 O\n0.033078 0.599515 0.270718 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
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"Yb",
"Ti",
"P",
"O"
],
"chemical_system": "K-O-P-Ti-Yb",
"density": 3.551805900704428,
"density_atomic": 0.06958693829334056,
"volume": 1092.1589864986654,
"volume_molar": 8.65412519604461,
"formula_full": "K8 Yb4 Ti4 P12 O48",
"formula_reduced": "K2YbTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -571.93065876,
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"energy_uncorrected": -538.95465876,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.0000642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.750000Z",
"spacegroup": 198
}
]
}