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{
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{
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{
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"structure_string": "Sr2 Lu1 Ta1 O6\n1.0\n0.000000 4.158665 4.158665\n4.158665 0.000000 4.158665\n4.158665 4.158665 0.000000\nSr Lu Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Ta\n0.760062 0.239938 0.239938 O\n0.239938 0.760062 0.760062 O\n0.239938 0.760062 0.239938 O\n0.760062 0.239938 0.760062 O\n0.239938 0.239938 0.760062 O\n0.760062 0.760062 0.239938 O\n",
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{
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"structure_string": "Sr4 Lu2 Ru2 O12\n1.0\n5.791731 0.000000 0.000000\n0.000000 5.778343 0.000000\n0.000000 5.743370 8.167179\nSr Lu Ru O\n4 2 2 12\ndirect\n0.027330 0.243134 0.751050 Sr\n0.527330 0.756866 0.748950 Sr\n0.472670 0.243134 0.251050 Sr\n0.972670 0.756866 0.248950 Sr\n0.500000 0.500000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.013065 0.303675 0.262313 O\n0.513065 0.696325 0.237687 O\n0.986935 0.696325 0.737687 O\n0.486935 0.303675 0.762313 O\n0.729978 0.829076 0.465037 O\n0.229978 0.170924 0.034963 O\n0.270022 0.170924 0.534963 O\n0.770022 0.829076 0.965037 O\n0.291947 0.766474 0.965506 O\n0.791947 0.233526 0.534494 O\n0.708053 0.233526 0.034494 O\n0.208053 0.766474 0.465506 O\n",
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{
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"structure_string": "Sr4 Lu2 Nb2 O12\n1.0\n5.854055 0.000000 0.000000\n0.000000 5.852540 0.000000\n-5.833066 0.000000 8.282909\nSr Lu Nb O\n4 2 2 12\ndirect\n0.255643 0.474415 0.752721 Sr\n0.255643 0.025585 0.252721 Sr\n0.744357 0.525585 0.247279 Sr\n0.744357 0.974415 0.747279 Sr\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.335049 0.219796 0.534501 O\n0.335049 0.280204 0.034501 O\n0.664951 0.780204 0.465499 O\n0.664951 0.719796 0.965499 O\n0.735330 0.203610 0.960180 O\n0.735330 0.296390 0.460180 O\n0.264670 0.796390 0.039820 O\n0.264670 0.703610 0.539820 O\n0.188426 0.014062 0.760376 O\n0.188426 0.485938 0.260376 O\n0.811574 0.985938 0.239624 O\n0.811574 0.514062 0.739624 O\n",
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{
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"created_at": "2022-09-04T14:42:54.609506Z",
"structure_string": "Sr2 Lu1 Nb1 O6\n1.0\n0.000000 4.165684 4.165684\n4.165684 0.000000 4.165684\n4.165684 4.165684 0.000000\nSr Lu Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Nb\n0.759059 0.240941 0.240941 O\n0.240941 0.759059 0.759059 O\n0.240941 0.759059 0.240941 O\n0.759059 0.240941 0.759059 O\n0.240941 0.240941 0.759059 O\n0.759059 0.759059 0.240941 O\n",
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{
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"created_at": "2022-09-04T14:40:59.018455Z",
"structure_string": "Sr4 Lu2 Ir2 O12\n1.0\n5.794592 0.000000 0.000000\n0.000000 5.778612 0.000000\n0.000000 5.749227 8.190328\nSr Lu Ir O\n4 2 2 12\ndirect\n0.526372 0.745037 0.750261 Sr\n0.973628 0.745037 0.250261 Sr\n0.026372 0.254963 0.749739 Sr\n0.473628 0.254963 0.249739 Sr\n0.000000 0.000000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.707822 0.260516 0.469130 O\n0.487408 0.200599 0.738955 O\n0.770972 0.673013 0.533284 O\n0.792178 0.260516 0.969130 O\n0.729028 0.673013 0.033284 O\n0.512592 0.799401 0.261045 O\n0.229028 0.326987 0.466716 O\n0.270972 0.326987 0.966716 O\n0.292178 0.739484 0.530870 O\n0.987408 0.799401 0.761045 O\n0.012592 0.200599 0.238955 O\n0.207822 0.739484 0.030870 O\n",
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{
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"structure_string": "Sr2 Lu2 Cu2 Se6\n1.0\n2.029715 -6.773814 0.000000\n2.029715 6.773814 0.000000\n0.000000 0.000000 10.446202\nSr Lu Cu Se\n2 2 2 6\ndirect\n0.751295 0.248705 0.250000 Sr\n0.248705 0.751295 0.750000 Sr\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.529238 0.470762 0.750000 Cu\n0.470762 0.529238 0.250000 Cu\n0.362206 0.637794 0.438470 Se\n0.922585 0.077415 0.750000 Se\n0.637794 0.362206 0.938470 Se\n0.362206 0.637794 0.061530 Se\n0.077415 0.922585 0.250000 Se\n0.637794 0.362206 0.561530 Se\n",
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{
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"structure_string": "Sr2 Lu2 Cu2 S6\n1.0\n1.949862 -6.512047 0.000000\n1.949862 6.512047 0.000000\n0.000000 0.000000 10.036072\nSr Lu Cu S\n2 2 2 6\ndirect\n0.748897 0.251103 0.750000 Sr\n0.251103 0.748897 0.250000 Sr\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.527960 0.472040 0.250000 Cu\n0.472040 0.527960 0.750000 Cu\n0.075331 0.924669 0.750000 S\n0.924669 0.075331 0.250000 S\n0.634761 0.365239 0.064419 S\n0.634761 0.365239 0.435581 S\n0.365239 0.634761 0.564419 S\n0.365239 0.634761 0.935581 S\n",
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{
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"structure_string": "Sr4 Lu2 Bi2 O12\n1.0\n6.007318 0.000000 0.000000\n0.000000 5.906708 0.000000\n0.000000 5.920692 8.408282\nSr Lu Bi O\n4 2 2 12\ndirect\n0.459107 0.259403 0.750243 Sr\n0.959107 0.740597 0.749757 Sr\n0.040893 0.259403 0.250243 Sr\n0.540893 0.740597 0.249757 Sr\n0.500000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.705540 0.664913 0.545719 O\n0.205540 0.335087 0.954281 O\n0.294460 0.335087 0.454281 O\n0.794460 0.664913 0.045719 O\n0.211129 0.750733 0.546377 O\n0.711129 0.249267 0.953623 O\n0.788871 0.249267 0.453623 O\n0.288871 0.750733 0.046377 O\n0.028691 0.159746 0.753452 O\n0.528691 0.840254 0.746548 O\n0.971309 0.840254 0.246548 O\n0.471309 0.159746 0.253452 O\n",
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{
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"structure_string": "Sr2 Li2 V2 F12\n1.0\n2.664994 -4.615905 0.000000\n2.664994 4.615905 0.000000\n0.000000 0.000000 10.499196\nSr Li V F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 V\n0.333333 0.666667 0.250000 V\n0.644796 0.014598 0.644642 F\n0.355204 0.985402 0.355358 F\n0.985402 0.630198 0.644642 F\n0.644796 0.630198 0.855358 F\n0.014598 0.369802 0.355358 F\n0.355204 0.369802 0.144642 F\n0.369802 0.355204 0.644642 F\n0.985402 0.355204 0.855358 F\n0.630198 0.644796 0.355358 F\n0.014598 0.644796 0.144642 F\n0.369802 0.014598 0.855358 F\n0.630198 0.985402 0.144642 F\n",
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"total_magnetization": 4.0024963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.826000Z",
"spacegroup": 163
},
{
"id": "mp-1235318",
"created_at": "2022-09-04T14:44:30.008831Z",
"structure_string": "Sr1 Li1 U2 O6\n1.0\n3.193617 0.000000 2.255341\n-0.110740 5.758947 10.325720\n-0.073827 0.000000 6.883812\nSr Li U O\n1 1 2 6\ndirect\n0.000000 0.666667 0.000000 Sr\n0.500000 0.666667 0.500000 Li\n0.000000 0.017853 0.973222 U\n0.000000 0.315480 0.026778 U\n0.270229 0.317924 0.252782 O\n0.212141 0.666667 0.288013 O\n0.729771 0.015409 0.747218 O\n0.270229 0.015409 0.206557 O\n0.729771 0.317924 0.793443 O\n0.787859 0.666667 0.711987 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Li",
"U",
"O"
],
"chemical_system": "Li-O-Sr-U",
"density": 8.677458176683698,
"density_atomic": 0.07839136135694748,
"volume": 127.56507639235869,
"volume_molar": 7.682148460949371,
"formula_full": "Sr1 Li1 U2 O6",
"formula_reduced": "SrLiU2O6",
"formula_anonymous": "ABC2D6",
"energy": -88.62946242,
"energy_per_atom": -8.862946242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.50746242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.608000Z",
"spacegroup": 71
}
]
}