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{
"id": "mp-1106055",
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{
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{
"id": "mp-1517051",
"created_at": "2022-09-04T14:39:41.891615Z",
"structure_string": "K4 Sr4 Pr4 Bi4 O24\n1.0\n8.797468 0.000000 0.000000\n0.000000 8.766556 0.000000\n0.000000 0.000000 8.858907\nK Sr Pr Bi O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 -0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\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\n0.987313 0.217091 0.276170 O\n0.012687 0.782909 0.276170 O\n0.012687 0.217091 0.723830 O\n0.987313 0.782909 0.723830 O\n0.280203 0.987468 0.198951 O\n0.280203 0.012532 0.801049 O\n0.719797 0.012532 0.198951 O\n0.719797 0.987468 0.801049 O\n0.213054 0.267608 0.987237 O\n0.786946 0.267608 0.012763 O\n0.213054 0.732392 0.012763 O\n0.786946 0.732392 0.987237 O\n0.512687 0.282909 0.223830 O\n0.487313 0.717091 0.223830 O\n0.487313 0.282909 0.776170 O\n0.512687 0.717091 0.776170 O\n0.219797 0.512532 0.301049 O\n0.219797 0.487468 0.698951 O\n0.780203 0.487468 0.301049 O\n0.780203 0.512532 0.698951 O\n0.286946 0.232392 0.512763 O\n0.713054 0.232392 0.487237 O\n0.286946 0.767608 0.487237 O\n0.713054 0.767608 0.512763 O\n",
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"formula_full": "K4 Sr4 Pr4 Bi4 O24",
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"spacegroup": 48
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{
"id": "mp-1185608",
"created_at": "2022-09-04T14:39:41.906036Z",
"structure_string": "La1 Gd3\n1.0\n-2.570471 2.570471 5.137443\n2.570471 -2.570471 5.137443\n2.570471 2.570471 -5.137443\nLa Gd\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.749999 0.250000 0.499999 Gd\n0.250000 0.749999 0.499999 Gd\n0.499999 0.499999 0.000000 Gd\n",
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{
"id": "mp-29204",
"created_at": "2022-09-04T14:39:41.916245Z",
"structure_string": "P8 S12 O6\n1.0\n13.003087 0.000000 0.000000\n0.000000 6.965406 0.000000\n0.000000 1.940015 7.476678\nP S O\n8 12 6\ndirect\n0.864508 0.179116 0.178173 P\n0.250000 0.193215 0.957065 P\n0.364508 0.820884 0.821827 P\n0.135492 0.820884 0.821827 P\n0.635492 0.179116 0.178173 P\n0.250000 0.707090 0.166091 P\n0.750000 0.806785 0.042935 P\n0.750000 0.292910 0.833909 P\n0.972738 0.281536 0.292079 S\n0.472738 0.718464 0.707921 S\n0.027262 0.718464 0.707921 S\n0.527262 0.281536 0.292079 S\n0.750000 0.503983 0.624422 S\n0.250000 0.496017 0.375578 S\n0.881164 0.880295 0.181559 S\n0.618836 0.880295 0.181559 S\n0.118836 0.119705 0.818441 S\n0.250000 0.987961 0.215031 S\n0.750000 0.012039 0.784969 S\n0.381164 0.119705 0.818441 S\n0.652590 0.295393 0.967704 O\n0.250000 0.801041 0.739211 O\n0.847410 0.295393 0.967704 O\n0.347410 0.704607 0.032296 O\n0.152590 0.704607 0.032296 O\n0.750000 0.198959 0.260789 O\n",
"nsites": 26,
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"formula_full": "P8 S12 O6",
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{
"id": "mp-1185202",
"created_at": "2022-09-04T14:39:41.917634Z",
"structure_string": "K1 Pb3\n1.0\n5.101371 0.000000 0.000000\n0.000000 5.101371 0.000000\n0.000000 0.000000 5.101371\nK Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
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{
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"structure_string": "Ba1 Y2 Ni1 O5\n1.0\n3.646854 0.000000 -1.078711\n-0.748046 5.185644 -2.528956\n-0.000989 0.004174 6.700563\nBa Y Ni O\n1 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.796670 0.296670 0.593340 Y\n0.203331 0.703331 0.406660 Y\n0.500001 0.500000 0.000001 Ni\n0.350630 0.110077 0.701261 O\n0.649370 0.889924 0.298739 O\n0.649369 0.408815 0.298739 O\n0.350631 0.591184 0.701260 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Mg4 Co2 Ir2 O12\n1.0\n5.247613 0.000000 0.000000\n0.000000 5.038987 0.000000\n0.000000 5.024258 7.382773\nMg Co Ir O\n4 2 2 12\ndirect\n0.935906 0.235047 0.752434 Mg\n0.435906 0.764953 0.747566 Mg\n0.564094 0.235047 0.252434 Mg\n0.064094 0.764953 0.247566 Mg\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.433062 0.620626 0.246605 O\n0.188560 0.891040 0.932088 O\n0.182048 0.245613 0.570660 O\n0.682048 0.754387 0.929340 O\n0.688560 0.108960 0.567912 O\n0.933062 0.379374 0.253395 O\n0.066938 0.620626 0.746605 O\n0.311440 0.891040 0.432088 O\n0.317952 0.245613 0.070660 O\n0.811440 0.108960 0.067912 O\n0.817952 0.754387 0.429340 O\n0.566938 0.379374 0.753395 O\n",
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{
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{
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"structure_string": "K1 Rb1 Fe4 S6\n1.0\n4.488805 -5.621329 0.000000\n4.488805 5.621329 0.000000\n0.000000 0.000000 5.177626\nK Rb Fe S\n1 1 4 6\ndirect\n0.329534 0.670466 0.500000 K\n0.670643 0.329357 0.000000 Rb\n0.857840 0.858562 0.249766 Fe\n0.857840 0.858562 0.750233 Fe\n0.141438 0.142160 0.249766 Fe\n0.141438 0.142160 0.750233 Fe\n0.617362 0.830318 0.000000 S\n0.834349 0.619685 0.500000 S\n0.380315 0.165651 0.500000 S\n0.169682 0.382638 0.000000 S\n0.108056 0.891944 0.000000 S\n0.891504 0.108496 0.500000 S\n",
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{
"id": "mp-745208",
"created_at": "2022-09-04T14:39:41.897518Z",
"structure_string": "Dy2 Fe2 H16 C12 N12 O8\n1.0\n3.718659 -6.414754 0.000000\n3.718659 6.414754 0.000000\n0.000000 0.000000 13.608309\nDy Fe H C N O\n2 2 16 12 12 8\ndirect\n0.822020 0.177980 0.250000 Dy\n0.177980 0.822020 0.750000 Dy\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.369592 0.985817 0.191342 H\n0.985817 0.369592 0.808658 H\n0.369592 0.985817 0.308658 H\n0.985817 0.369592 0.691342 H\n0.630408 0.014183 0.808658 H\n0.014183 0.630408 0.191342 H\n0.630408 0.014183 0.691342 H\n0.014183 0.630408 0.308658 H\n0.186953 0.813047 0.036849 H\n0.813047 0.186953 0.963151 H\n0.186953 0.813047 0.463151 H\n0.813047 0.186953 0.536849 H\n0.079812 0.920188 0.093120 H\n0.920188 0.079812 0.906880 H\n0.079812 0.920188 0.406880 H\n0.920188 0.079812 0.593120 H\n0.359179 0.264777 0.911303 C\n0.264777 0.359179 0.088697 C\n0.359179 0.264777 0.588697 C\n0.264777 0.359179 0.411303 C\n0.640821 0.735223 0.088697 C\n0.735223 0.640821 0.911303 C\n0.640821 0.735223 0.411303 C\n0.735223 0.640821 0.588697 C\n0.637090 0.362910 0.058270 C\n0.362910 0.637090 0.941730 C\n0.637090 0.362910 0.441730 C\n0.362910 0.637090 0.558270 C\n0.725424 0.879074 0.140880 N\n0.879074 0.725424 0.859120 N\n0.725424 0.879074 0.359120 N\n0.879074 0.725424 0.640880 N\n0.274576 0.120926 0.859120 N\n0.120926 0.274576 0.140880 N\n0.274576 0.120926 0.640880 N\n0.120926 0.274576 0.359120 N\n0.718960 0.281040 0.096421 N\n0.281040 0.718960 0.903579 N\n0.718960 0.281040 0.403579 N\n0.281040 0.718960 0.596421 N\n0.459323 0.044296 0.250000 O\n0.044296 0.459323 0.750000 O\n0.540677 0.955704 0.750000 O\n0.955704 0.540677 0.250000 O\n0.155495 0.844505 0.102764 O\n0.844505 0.155495 0.897236 O\n0.155495 0.844505 0.397236 O\n0.844505 0.155495 0.602764 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Dy",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Dy-Fe-H-N-O",
"density": 2.2840745204678434,
"density_atomic": 0.08009452388867515,
"volume": 649.2328997707228,
"volume_molar": 7.51879213161974,
"formula_full": "Dy2 Fe2 H16 C12 N12 O8",
"formula_reduced": "DyFeH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -362.33029755,
"energy_per_atom": -6.9678903375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.99029755,
"band_gap": 2.6507,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.936000Z",
"spacegroup": 63
}
]
}