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{
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{
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"formula_full": "Y2 Bi2 Ru4 O14",
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{
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"structure_string": "Na2 Al2 As2 O8 F2\n1.0\n4.309878 3.346642 0.000000\n-4.309878 3.346642 0.000000\n0.000000 3.106417 6.429817\nNa Al As O F\n2 2 2 8 2\ndirect\n0.328578 0.671422 0.750000 Na\n0.671422 0.328578 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.313516 0.686484 0.250000 As\n0.686484 0.313516 0.750000 As\n0.303641 0.899314 0.390071 O\n0.100686 0.696359 0.109929 O\n0.696359 0.100686 0.609929 O\n0.899314 0.303641 0.890071 O\n0.763165 0.637339 0.585791 O\n0.236835 0.362661 0.414209 O\n0.362661 0.236835 0.914209 O\n0.637339 0.763165 0.085791 O\n0.065162 0.934838 0.750000 F\n0.934838 0.065162 0.250000 F\n",
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{
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"formula_full": "Ca2 Ni8 O16",
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{
"id": "mp-1183378",
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"structure_string": "Ba1 Pa3\n1.0\n-2.396989 2.396989 4.831099\n2.396989 -2.396989 4.831099\n2.396989 2.396989 -4.831099\nBa Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250001 0.499999 Pa\n0.250001 0.750000 0.499999 Pa\n0.500000 0.500000 0.000000 Pa\n",
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{
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{
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"structure_string": "Lu2 Mo2 Cl2 O8\n1.0\n5.939981 0.000000 0.000000\n2.105877 6.150123 0.000000\n1.460403 1.586505 6.596598\nLu Mo Cl O\n2 2 2 8\ndirect\n0.757583 0.801623 0.131194 Lu\n0.242417 0.198377 0.868806 Lu\n0.623770 0.644164 0.732551 Mo\n0.376230 0.355836 0.267449 Mo\n0.010070 0.025015 0.225512 Cl\n0.989930 0.974985 0.774488 Cl\n0.091194 0.522921 0.190230 O\n0.908806 0.477079 0.809770 O\n0.344101 0.250071 0.534211 O\n0.576732 0.525580 0.201713 O\n0.655899 0.749929 0.465789 O\n0.477664 0.129697 0.129383 O\n0.522336 0.870303 0.870617 O\n0.423268 0.474420 0.798287 O\n",
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{
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"formula_full": "Ce2 U1 O6",
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{
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"id": "mp-1216048",
"created_at": "2022-09-04T14:47:04.111167Z",
"structure_string": "Zn3 Fe12 Co2 O24\n1.0\n-3.021434 4.301192 9.058164\n3.021434 -4.301192 9.058164\n3.021434 4.301192 -9.058164\nZn Fe Co O\n3 12 2 24\ndirect\n0.997120 0.000000 0.997120 Zn\n0.667170 0.665061 0.002109 Zn\n0.337049 0.334939 0.002109 Zn\n0.377201 0.744469 0.121670 Fe\n0.038738 0.415471 0.122320 Fe\n0.706849 0.083582 0.122320 Fe\n0.546566 0.919768 0.626798 Fe\n0.204529 0.581952 0.622576 Fe\n0.875547 0.247734 0.627813 Fe\n0.707030 0.080232 0.626798 Fe\n0.380079 0.752266 0.627813 Fe\n0.040624 0.418048 0.622576 Fe\n0.377201 0.255531 0.632733 Fe\n0.038738 0.916418 0.623267 Fe\n0.706849 0.584529 0.623267 Fe\n0.415713 0.166183 0.249530 Co\n0.083347 0.833817 0.249530 Co\n0.135988 0.269657 0.405645 O\n0.803151 0.937728 0.407034 O\n0.469306 0.603884 0.407034 O\n0.283628 0.422674 0.860954 O\n0.955891 0.090701 0.865190 O\n0.620868 0.756423 0.864446 O\n0.438280 0.577326 0.860954 O\n0.108023 0.243577 0.864446 O\n0.774488 0.909299 0.865190 O\n0.135988 0.730343 0.866330 O\n0.803151 0.396116 0.865423 O\n0.469306 0.062272 0.865423 O\n0.601125 0.218506 0.819631 O\n0.289143 0.909497 0.860946 O\n0.951449 0.571803 0.860946 O\n0.457145 0.081378 0.375766 O\n0.133598 0.748627 0.384972 O\n0.799250 0.400907 0.398342 O\n0.294388 0.918622 0.375766 O\n0.997435 0.599093 0.398342 O\n0.636345 0.251373 0.384972 O\n0.601125 0.781494 0.382618 O\n0.289143 0.428197 0.379646 O\n0.951449 0.090503 0.379646 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O-Zn",
"density": 4.825058678209837,
"density_atomic": 0.08707264648948557,
"volume": 470.87118231729573,
"volume_molar": 6.916225706688727,
"formula_full": "Zn3 Fe12 Co2 O24",
"formula_reduced": "Zn3Fe12(CoO12)2",
"formula_anonymous": "A2B3C12D24",
"energy": -303.36286874,
"energy_per_atom": -7.399094359512195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.52686874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0002613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.909000Z",
"spacegroup": 44
}
]
}