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{
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"structure_string": "Fe4 Mo6 O24\n1.0\n6.933807 0.000000 0.000000\n-2.060783 8.414500 0.000000\n-2.418992 -3.981647 9.272615\nFe Mo O\n4 6 24\ndirect\n0.375974 0.957691 0.609004 Fe\n0.624026 0.042309 0.390996 Fe\n0.045680 0.202769 0.012916 Fe\n0.954320 0.797231 0.987084 Fe\n0.879411 0.897009 0.662547 Mo\n0.120589 0.102991 0.337453 Mo\n0.211822 0.666997 0.259625 Mo\n0.788178 0.333003 0.740375 Mo\n0.595141 0.256445 0.132213 Mo\n0.404859 0.743555 0.867787 Mo\n0.071871 0.058496 0.142916 O\n0.928129 0.941504 0.857084 O\n0.569321 0.134905 0.246945 O\n0.430679 0.865095 0.753055 O\n0.160942 0.439903 0.168885 O\n0.839058 0.560097 0.831115 O\n0.976476 0.262856 0.840313 O\n0.023524 0.737144 0.159687 O\n0.238285 0.808893 0.970917 O\n0.761715 0.191107 0.029083 O\n0.882353 0.003729 0.363480 O\n0.117647 0.996271 0.636520 O\n0.534343 0.214429 0.734170 O\n0.465657 0.785571 0.265830 O\n0.334146 0.218302 0.014285 O\n0.665854 0.781698 0.985715 O\n0.341953 0.043025 0.429040 O\n0.658047 0.956975 0.570960 O\n0.221311 0.724966 0.444123 O\n0.778689 0.275034 0.555877 O\n0.714325 0.473855 0.240721 O\n0.285675 0.526145 0.759279 O\n0.179259 0.321122 0.418965 O\n0.820741 0.678878 0.581035 O\n",
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"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.5878448480391825,
"density_atomic": 0.058494463702181615,
"volume": 307.72142970051146,
"volume_molar": 10.29523202513847,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.43788932,
"energy_per_atom": -5.968771628888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.34188932,
"band_gap": 1.0064000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.177000Z",
"spacegroup": 1
},
{
"id": "mp-979291",
"created_at": "2022-09-04T14:40:09.460493Z",
"structure_string": "Ta1 Zn1 Os2\n1.0\n0.000000 3.120827 3.120827\n3.120827 0.000000 3.120827\n3.120827 3.120827 0.000000\nTa Zn Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Zn",
"Os"
],
"chemical_system": "Os-Ta-Zn",
"density": 17.12185052294146,
"density_atomic": 0.06579924519994788,
"volume": 60.79097089708208,
"volume_molar": 9.152294591982296,
"formula_full": "Ta1 Zn1 Os2",
"formula_reduced": "TaZnOs2",
"formula_anonymous": "ABC2",
"energy": -36.08161401,
"energy_per_atom": -9.0204035025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.08161401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.633000Z",
"spacegroup": 225
},
{
"id": "mp-1192007",
"created_at": "2022-09-04T14:40:09.776588Z",
"structure_string": "Rb4 As4 Se12 O2\n1.0\n2.848701 11.342800 0.000000\n-2.848701 11.342800 0.000000\n0.000000 6.334494 10.471246\nRb As Se O\n4 4 12 2\ndirect\n0.562713 0.594991 0.551285 Rb\n0.405009 0.437287 0.948715 Rb\n0.437287 0.405009 0.448715 Rb\n0.594991 0.562713 0.051285 Rb\n0.140121 0.220554 0.214693 As\n0.779446 0.859879 0.285307 As\n0.859879 0.779446 0.785307 As\n0.220554 0.140121 0.714693 As\n0.717389 0.652236 0.186566 Se\n0.347764 0.282611 0.313434 Se\n0.282611 0.347764 0.813434 Se\n0.652236 0.717389 0.686566 Se\n0.174799 0.210312 0.404762 Se\n0.789688 0.825201 0.095238 Se\n0.825201 0.789688 0.595238 Se\n0.210312 0.174799 0.904762 Se\n0.034063 0.076041 0.322572 Se\n0.923959 0.965937 0.177428 Se\n0.965937 0.923959 0.677428 Se\n0.076041 0.034063 0.822572 Se\n0.876852 0.123148 0.750000 O\n0.123148 0.876852 0.250000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"As",
"Se",
"O"
],
"chemical_system": "As-O-Rb-Se",
"density": 3.9779294818594244,
"density_atomic": 0.032510764340938976,
"volume": 676.6989471329235,
"volume_molar": 18.523528689901198,
"formula_full": "Rb4 As4 Se12 O2",
"formula_reduced": "Rb2As2Se6O",
"formula_anonymous": "AB2C2D6",
"energy": -90.31884226,
"energy_per_atom": -4.105401920909091,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -83.28084226,
"band_gap": 0.4297000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0006041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.481000Z",
"spacegroup": 15
}
]
}