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{
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{
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"structure_string": "Sr2 La2 V2 Fe2 O12\n1.0\n-3.959352 0.023604 -3.913823\n0.026161 -3.903628 -3.917434\n-3.963932 -7.828875 3.966219\nSr La V Fe O\n2 2 2 2 12\ndirect\n0.378093 0.252265 0.124080 Sr\n0.875708 0.244761 0.628754 Sr\n0.125197 0.754724 0.369172 La\n0.621882 0.763405 0.872658 La\n0.754130 0.496770 0.252429 V\n0.246957 0.504561 0.749028 V\n0.499625 0.002619 0.498181 Fe\n0.000227 0.000996 0.001198 Fe\n0.673499 0.188823 0.361565 O\n0.167015 0.212966 0.861359 O\n0.653674 0.675633 0.399986 O\n0.152000 0.699686 0.900237 O\n0.143471 0.216734 0.353826 O\n0.639475 0.227790 0.856815 O\n0.851464 0.790574 0.144110 O\n0.342972 0.777166 0.640595 O\n0.838059 0.336551 0.092264 O\n0.335371 0.322157 0.588811 O\n0.354551 0.770511 0.150629 O\n0.846634 0.761310 0.654304 O\n",
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{
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"structure_string": "K4 La4 Tb4 Bi4 O24\n1.0\n8.600880 0.000000 0.000000\n0.000000 8.484848 0.000000\n0.000000 0.000000 8.598177\nK La Tb Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 La\n-0.000000 0.500000 0.000000 La\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993135 0.207410 0.260934 O\n0.006865 0.792590 0.260934 O\n0.006865 0.207410 0.739066 O\n0.993135 0.792590 0.739066 O\n0.274908 0.993307 0.209983 O\n0.274908 0.006693 0.790017 O\n0.725093 0.006693 0.209983 O\n0.725093 0.993307 0.790017 O\n0.189030 0.282417 0.994003 O\n0.810970 0.282417 0.005997 O\n0.189030 0.717583 0.005997 O\n0.810970 0.717583 0.994003 O\n0.506865 0.292590 0.239066 O\n0.493135 0.707410 0.239066 O\n0.493135 0.292590 0.760934 O\n0.506865 0.707410 0.760934 O\n0.225093 0.506693 0.290017 O\n0.225093 0.493307 0.709983 O\n0.774907 0.493307 0.290017 O\n0.774907 0.506693 0.709983 O\n0.310970 0.217583 0.505997 O\n0.689030 0.217583 0.494003 O\n0.310970 0.782417 0.494003 O\n0.689030 0.782417 0.505997 O\n",
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{
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"structure_string": "Na1 Li1 Zr1 W1 O6\n1.0\n-0.000000 -4.034496 -4.034496\n4.034496 0.000000 -4.034496\n4.034496 -4.034496 0.000000\nNa Li Zr W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Li\n-0.000000 0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 W\n0.740522 0.259478 0.259478 O\n0.259478 0.740522 0.740522 O\n0.740522 0.259478 0.740522 O\n0.259478 0.740522 0.259478 O\n0.740522 0.740522 0.259478 O\n0.259478 0.259478 0.740522 O\n",
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"formula_full": "Na1 Li1 Zr1 W1 O6",
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{
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"structure_string": "Ba2 Sr2 Nd2 Cr2 O12\n1.0\n5.926473 0.051773 0.015382\n0.052962 5.898968 -0.011232\n0.023031 -0.014700 8.406912\nBa Sr Nd Cr O\n2 2 2 2 12\ndirect\n0.997716 0.012013 0.247394 Ba\n0.002284 0.987987 0.752606 Ba\n0.499690 0.515825 0.251420 Sr\n0.500310 0.484175 0.748580 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.200936 0.253132 0.974289 O\n0.300110 0.743130 0.526450 O\n0.799064 0.746868 0.025711 O\n0.699890 0.256870 0.473550 O\n0.247201 0.700138 0.972116 O\n0.259939 0.198771 0.522039 O\n0.752799 0.299862 0.027884 O\n0.740061 0.801229 0.477961 O\n0.456532 0.988023 0.273910 O\n0.058718 0.497540 0.224443 O\n0.543468 0.011977 0.726090 O\n0.941282 0.502460 0.775557 O\n",
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{
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"structure_string": "Ba1 Pr1 Eu1 Sb1 O6\n1.0\n0.000000 -4.328361 -4.328361\n4.328361 0.000000 -4.328361\n4.328361 -4.328361 0.000000\nBa Pr Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Sb\n0.731649 0.268351 0.268351 O\n0.268351 0.731649 0.731649 O\n0.731649 0.268351 0.731649 O\n0.268351 0.731649 0.268351 O\n0.731649 0.731649 0.268351 O\n0.268351 0.268351 0.731649 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Pr",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-O-Pr-Sb",
"density": 6.6342763045202675,
"density_atomic": 0.061659440358340326,
"volume": 162.1811670992138,
"volume_molar": 9.766778168925466,
"formula_full": "Ba1 Pr1 Eu1 Sb1 O6",
"formula_reduced": "BaPrEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -79.98468769,
"energy_per_atom": -7.9984687690000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.86268769,
"band_gap": 0.6932,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.399000Z",
"spacegroup": 216
},
{
"id": "mp-1516484",
"created_at": "2022-09-04T14:46:00.309773Z",
"structure_string": "K1 La1 Ce1 Sn1 O6\n1.0\n0.000000 -4.259835 -4.259835\n4.259835 0.000000 -4.259835\n4.259835 -4.259835 0.000000\nK La Ce Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.741848 0.258152 0.258152 O\n0.258152 0.741848 0.741848 O\n0.741848 0.258152 0.741848 O\n0.258152 0.741848 0.258152 O\n0.741848 0.741848 0.258152 O\n0.258152 0.258152 0.741848 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"La",
"Ce",
"Sn",
"O"
],
"chemical_system": "Ce-K-La-O-Sn",
"density": 5.723033874871225,
"density_atomic": 0.06468322601465518,
"volume": 154.599586571862,
"volume_molar": 9.310204717735589,
"formula_full": "K1 La1 Ce1 Sn1 O6",
"formula_reduced": "KLaCeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.53927646,
"energy_per_atom": -7.4539276459999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -70.41727646,
"band_gap": 2.091,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.727000Z",
"spacegroup": 216
}
]
}