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{
"id": "mp-1391871",
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{
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{
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{
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"structure_string": "Ho2 Ga8 Fe1\n1.0\n4.245927 0.000000 0.000000\n0.000000 4.245927 0.000000\n0.000000 0.000000 11.065803\nHo Ga Fe\n2 8 1\ndirect\n0.000000 0.000000 0.695016 Ho\n0.000000 0.000000 0.304984 Ho\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.699854 Ga\n0.500000 0.500000 0.300146 Ga\n0.500000 0.000000 0.885031 Ga\n0.000000 0.500000 0.885031 Ga\n0.500000 0.000000 0.114969 Ga\n0.000000 0.500000 0.114969 Ga\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "mp-1104978",
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"structure_string": "Rb2 Co2 Cl6 O4\n1.0\n2.976513 7.638140 0.000000\n-2.976513 7.638140 0.000000\n0.000000 4.161316 7.449379\nRb Co Cl O\n2 2 6 4\ndirect\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.195707 0.804293 0.750000 Cl\n0.804293 0.195707 0.250000 Cl\n0.087626 0.643064 0.546430 Cl\n0.356936 0.912374 0.953570 Cl\n0.912374 0.356936 0.453570 Cl\n0.643064 0.087626 0.046430 Cl\n0.716300 0.123004 0.619696 O\n0.876996 0.283700 0.880304 O\n0.283700 0.876996 0.380304 O\n0.123004 0.716300 0.119696 O\n",
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{
"id": "mp-766467",
"created_at": "2022-09-04T14:47:24.017197Z",
"structure_string": "Li24 Cu24 S24\n1.0\n5.299856 0.000000 0.000000\n0.000000 12.380115 0.000000\n0.000000 0.000000 16.117852\nLi Cu S\n24 24 24\ndirect\n0.840207 0.077925 0.177939 Li\n0.159793 0.077925 0.677939 Li\n0.332983 0.074780 0.337333 Li\n0.667017 0.074780 0.837333 Li\n0.269280 0.078280 0.010698 Li\n0.730720 0.078280 0.510698 Li\n0.769280 0.421720 0.010698 Li\n0.230720 0.421720 0.510698 Li\n0.832983 0.425220 0.337333 Li\n0.167017 0.425220 0.837333 Li\n0.340207 0.422075 0.177939 Li\n0.659793 0.422075 0.677939 Li\n0.659793 0.577925 0.822061 Li\n0.340207 0.577925 0.322061 Li\n0.832983 0.574780 0.162667 Li\n0.167017 0.574780 0.662667 Li\n0.230720 0.578280 0.989302 Li\n0.769280 0.578280 0.489302 Li\n0.269280 0.921720 0.489302 Li\n0.730720 0.921720 0.989302 Li\n0.667017 0.925220 0.662667 Li\n0.332983 0.925220 0.162667 Li\n0.840207 0.922075 0.322061 Li\n0.159793 0.922075 0.822061 Li\n0.596950 0.235335 0.096959 Cu\n0.403050 0.235335 0.596959 Cu\n0.404681 0.258006 0.765892 Cu\n0.595319 0.258006 0.265892 Cu\n0.968719 0.238058 0.428472 Cu\n0.031281 0.238058 0.928472 Cu\n0.468719 0.261942 0.428472 Cu\n0.531281 0.261942 0.928472 Cu\n0.095319 0.241994 0.265892 Cu\n0.904681 0.241994 0.765892 Cu\n0.096950 0.264665 0.096959 Cu\n0.903050 0.264665 0.596959 Cu\n0.903050 0.735335 0.903041 Cu\n0.096950 0.735335 0.403041 Cu\n0.904681 0.758006 0.734108 Cu\n0.095319 0.758006 0.234108 Cu\n0.468719 0.738058 0.071528 Cu\n0.531281 0.738058 0.571528 Cu\n0.031281 0.761942 0.571528 Cu\n0.968719 0.761942 0.071528 Cu\n0.404681 0.741994 0.734108 Cu\n0.595319 0.741994 0.234108 Cu\n0.596950 0.764665 0.403041 Cu\n0.403050 0.764665 0.903041 Cu\n0.199504 0.118151 0.830969 S\n0.800496 0.118151 0.330969 S\n0.295592 0.126061 0.167932 S\n0.704408 0.126061 0.667932 S\n0.255869 0.121371 0.495124 S\n0.744131 0.121371 0.995124 S\n0.244131 0.378629 0.995124 S\n0.755869 0.378629 0.495124 S\n0.795592 0.373939 0.167932 S\n0.204408 0.373939 0.667932 S\n0.300496 0.381849 0.330969 S\n0.699504 0.381849 0.830969 S\n0.699504 0.618151 0.669031 S\n0.300496 0.618151 0.169031 S\n0.795592 0.626061 0.332068 S\n0.204408 0.626061 0.832068 S\n0.244131 0.621371 0.504876 S\n0.755869 0.621371 0.004876 S\n0.744131 0.878629 0.504876 S\n0.255869 0.878629 0.004876 S\n0.295592 0.873939 0.332068 S\n0.704408 0.873939 0.832068 S\n0.199504 0.881849 0.669031 S\n0.800496 0.881849 0.169031 S\n",
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{
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{
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{
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"id": "mp-3922",
"created_at": "2022-09-04T14:39:32.942797Z",
"structure_string": "Ag4 Sb4 S8\n1.0\n2.330795 6.482799 0.000000\n-2.330795 6.482799 0.000000\n0.000000 2.055997 13.111075\nAg Sb S\n4 4 8\ndirect\n0.500000 0.500000 0.000000 Ag\n0.997887 0.002113 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n0.002113 0.997887 0.250000 Ag\n0.773182 0.719003 0.626146 Sb\n0.280997 0.226818 0.873854 Sb\n0.226818 0.280997 0.373854 Sb\n0.719003 0.773182 0.126146 Sb\n0.083820 0.697173 0.914892 S\n0.302827 0.916180 0.585108 S\n0.916180 0.302827 0.085108 S\n0.697173 0.083820 0.414892 S\n0.202763 0.508049 0.197946 S\n0.508049 0.202763 0.697946 S\n0.797237 0.491951 0.802054 S\n0.491951 0.797237 0.302054 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"Sb",
"S"
],
"chemical_system": "Ag-S-Sb",
"density": 4.924522834606938,
"density_atomic": 0.04038174212135793,
"volume": 396.2186661465898,
"volume_molar": 14.913028620463816,
"formula_full": "Ag4 Sb4 S8",
"formula_reduced": "AgSbS2",
"formula_anonymous": "ABC2",
"energy": -68.00620816,
"energy_per_atom": -4.25038801,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.98220816,
"band_gap": 1.3716000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.005000Z",
"spacegroup": 15
},
{
"id": "mp-1223538",
"created_at": "2022-09-04T14:45:09.580158Z",
"structure_string": "K4 Ba4 N12\n1.0\n0.000000 5.977906 12.727114\n4.004341 0.000000 12.727114\n4.004341 5.977906 0.000000\nK Ba N\n4 4 12\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 K\n0.090836 0.090836 0.409164 K\n0.409164 0.409164 0.090836 K\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Ba\n0.829544 0.829544 0.170456 Ba\n0.170456 0.170456 0.829544 Ba\n0.235964 0.764036 0.235964 N\n0.764036 0.235964 0.764036 N\n0.518086 0.981914 0.518086 N\n0.981914 0.518086 0.981914 N\n0.048159 0.596163 0.396642 N\n0.596163 0.048159 0.959036 N\n0.396642 0.959036 0.048159 N\n0.959036 0.396642 0.596163 N\n0.687715 0.147447 0.263719 N\n0.147447 0.687715 0.901119 N\n0.263719 0.901119 0.687715 N\n0.901119 0.263719 0.147447 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Ba",
"N"
],
"chemical_system": "Ba-K-N",
"density": 2.3812880207183853,
"density_atomic": 0.032823881060950855,
"volume": 609.312468652378,
"volume_molar": 18.34682726523854,
"formula_full": "K4 Ba4 N12",
"formula_reduced": "KBaN3",
"formula_anonymous": "ABC3",
"energy": -85.00662156000001,
"energy_per_atom": -4.250331078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.67462156000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0011653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.559000Z",
"spacegroup": 22
}
]
}