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{
"id": "mp-672325",
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"formula_full": "Cu9 C9 O27",
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{
"id": "mp-605485",
"created_at": "2022-09-04T14:44:53.968249Z",
"structure_string": "Fe8 Cu4 S12\n1.0\n6.207317 -0.004505 -0.001774\n-0.004239 6.377795 -0.000649\n-0.002972 -0.001117 10.995292\nFe Cu S\n8 4 12\ndirect\n0.871717 0.919606 0.916131 Fe\n0.371468 0.583390 0.582455 Fe\n0.631220 0.418125 0.416587 Fe\n0.134847 0.083219 0.082160 Fe\n0.371471 0.583490 0.917528 Fe\n0.871695 0.919676 0.583963 Fe\n0.631233 0.418120 0.083434 Fe\n0.134749 0.083199 0.417750 Fe\n0.609393 0.915230 0.249791 Cu\n0.386786 0.084004 0.750130 Cu\n0.108861 0.583867 0.249950 Cu\n0.886728 0.415732 0.750104 Cu\n0.767098 0.084353 0.411869 S\n0.235270 0.905767 0.914672 S\n0.252772 0.421100 0.750123 S\n0.730031 0.588731 0.586994 S\n0.767225 0.084537 0.087944 S\n0.242691 0.917982 0.250049 S\n0.266092 0.418220 0.416242 S\n0.754436 0.080827 0.750036 S\n0.730018 0.588933 0.913033 S\n0.266030 0.418114 0.083794 S\n0.742621 0.577928 0.249861 S\n0.235546 0.905848 0.585399 S\n",
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{
"id": "mp-1207503",
"created_at": "2022-09-04T14:44:27.997238Z",
"structure_string": "Zr2 Cu3 Sb1\n1.0\n2.795325 0.000000 0.000000\n0.000000 2.795325 0.000000\n0.000000 0.000000 16.111790\nZr Cu Sb\n2 3 1\ndirect\n0.500000 0.500000 0.171950 Zr\n0.500000 0.500000 0.828050 Zr\n0.500000 0.500000 0.665026 Cu\n0.500000 0.500000 0.334974 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Sb\n",
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"formula_full": "Zr2 Cu3 Sb1",
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{
"id": "mp-984699",
"created_at": "2022-09-04T14:44:54.058538Z",
"structure_string": "Ba2 Sr6\n1.0\n4.326335 -7.493432 0.000000\n4.326335 7.493432 0.000000\n0.000000 0.000000 7.108454\nBa Sr\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.166311 0.332623 0.250000 Sr\n0.667377 0.833689 0.250000 Sr\n0.166311 0.833689 0.250000 Sr\n0.833689 0.667377 0.750000 Sr\n0.332623 0.166311 0.750000 Sr\n0.833689 0.166311 0.750000 Sr\n",
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{
"id": "mp-1026708",
"created_at": "2022-09-04T14:44:54.113999Z",
"structure_string": "Rb1 Mg14 Si1\n1.0\n6.417705 0.000000 -0.000000\n-3.208853 5.557895 0.000000\n-0.000000 -0.000000 10.883776\nRb Mg Si\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Rb\n0.160718 0.830358 0.125000 Mg\n0.173702 0.836850 0.625000 Mg\n0.669642 0.339282 0.125000 Mg\n0.663150 0.326298 0.625000 Mg\n0.669642 0.830358 0.125000 Mg\n0.663150 0.836850 0.625000 Mg\n0.333764 0.166236 0.355670 Mg\n0.333764 0.166236 0.894330 Mg\n0.333764 0.667530 0.355670 Mg\n0.333764 0.667530 0.894330 Mg\n0.832470 0.166236 0.355670 Mg\n0.832470 0.166236 0.894330 Mg\n0.833333 0.666667 0.383482 Mg\n0.833333 0.666667 0.866518 Mg\n0.166667 0.333333 0.125000 Si\n",
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{
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{
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"structure_string": "Na1 Cd2 Rh1\n1.0\n-5.667862 5.727693 7.653738\n5.667862 -5.727693 7.653738\n5.667862 5.727693 -7.653738\nNa Cd Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.268094 0.268094 Cd\n0.000000 0.731906 0.731906 Cd\n0.000000 0.500000 0.500000 Rh\n",
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{
"id": "mp-1224658",
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"structure_string": "Ho4 Fe34 C2\n1.0\n0.000000 0.000000 -8.249865\n-4.257029 -7.373371 0.000000\n-4.281747 7.387642 0.000000\nHo Fe C\n4 34 2\ndirect\n0.750000 0.331108 0.662218 Ho\n0.250000 0.666810 0.333621 Ho\n0.750000 0.003078 0.006214 Ho\n0.250000 0.999534 0.999061 Ho\n0.750000 0.949848 0.620488 Fe\n0.750000 0.671798 0.050681 Fe\n0.750000 0.371539 0.329137 Fe\n0.750000 0.670600 0.620437 Fe\n0.750000 0.378925 0.050751 Fe\n0.750000 0.957608 0.329127 Fe\n0.250000 0.040490 0.368985 Fe\n0.250000 0.327830 0.959180 Fe\n0.250000 0.629675 0.671569 Fe\n0.250000 0.328496 0.368982 Fe\n0.250000 0.631343 0.959168 Fe\n0.250000 0.041883 0.671569 Fe\n0.393201 0.332891 0.665795 Fe\n0.605395 0.666881 0.333735 Fe\n0.894605 0.666881 0.333735 Fe\n0.106799 0.332891 0.665795 Fe\n0.518761 0.666230 0.832749 Fe\n0.518212 0.166025 0.332041 Fe\n0.518743 0.166513 0.832752 Fe\n0.481247 0.334443 0.168224 Fe\n0.480196 0.832187 0.664379 Fe\n0.481251 0.833775 0.168210 Fe\n0.018753 0.334443 0.168224 Fe\n0.019804 0.832187 0.664379 Fe\n0.018749 0.833775 0.168210 Fe\n0.981239 0.666230 0.832749 Fe\n0.981788 0.166025 0.332041 Fe\n0.981257 0.166513 0.832752 Fe\n0.498052 0.997957 0.498336 Fe\n0.496367 0.501657 0.003300 Fe\n0.498060 0.500384 0.498344 Fe\n0.001948 0.997957 0.498336 Fe\n0.003633 0.501657 0.003300 Fe\n0.001940 0.500384 0.498344 Fe\n0.750000 0.165247 0.834514 C\n0.750000 0.669301 0.834565 C\n",
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{
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"structure_string": "Zn1 Os2 N4 O8\n1.0\n0.000000 5.322469 5.322469\n5.322469 0.000000 5.322469\n5.322469 5.322469 0.000000\nZn Os N O\n1 2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Os\n0.000000 0.000000 0.000000 Os\n0.361428 0.361428 0.361428 N\n0.361428 0.361428 0.915716 N\n0.361428 0.915716 0.361428 N\n0.915716 0.361428 0.361428 N\n0.093784 0.093784 0.093784 O\n0.093784 0.093784 0.718649 O\n0.093784 0.718649 0.093784 O\n0.718649 0.093784 0.093784 O\n0.656327 0.656327 0.656327 O\n0.656327 0.656327 0.031018 O\n0.656327 0.031018 0.656327 O\n0.031018 0.656327 0.656327 O\n",
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{
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"structure_string": "Cs1 Sr3\n1.0\n6.340366 0.000000 0.000000\n0.000000 6.340366 0.000000\n0.000000 0.000000 6.340366\nCs Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n",
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{
"id": "mp-1072089",
"created_at": "2022-09-04T14:44:54.904642Z",
"structure_string": "Co6\n1.0\n0.000000 3.263992 3.263992\n3.263992 0.000000 3.263992\n3.263992 3.263992 0.000000\nCo\n6\ndirect\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Co\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
"nsites": 6,
"nelements": 1,
"elements": [
"Co"
],
"chemical_system": "Co",
"density": 8.442733521518138,
"density_atomic": 0.08627282074783674,
"volume": 69.54681611184537,
"volume_molar": 6.980345267256146,
"formula_full": "Co6",
"formula_reduced": "Co",
"formula_anonymous": "A",
"energy": -41.45394912,
"energy_per_atom": -6.90899152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.45394912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1457171,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.129000Z",
"spacegroup": 227
}
]
}