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{
"id": "mp-561350",
"created_at": "2022-09-04T14:48:23.579499Z",
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{
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{
"id": "mp-1182888",
"created_at": "2022-09-04T14:44:20.441230Z",
"structure_string": "Al8 As16\n1.0\n-3.937244 4.608614 7.278297\n3.937244 -4.608614 7.278297\n3.937244 4.608614 -7.278297\nAl As\n8 16\ndirect\n0.502098 0.551744 0.300884 Al\n0.997902 0.298786 0.049647 Al\n0.749139 0.948256 0.450353 Al\n0.750861 0.201214 0.199116 Al\n0.497902 0.448256 0.699116 Al\n0.002098 0.701214 0.950353 Al\n0.250861 0.051744 0.549647 Al\n0.249139 0.798786 0.800884 Al\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.500000 0.000000 0.500000 As\n0.000000 0.500000 0.500000 As\n0.250000 0.583379 0.333379 As\n0.750000 0.916621 0.166621 As\n0.750000 0.416621 0.666621 As\n0.250000 0.083379 0.833379 As\n0.801033 0.750000 0.551033 As\n0.698967 0.250000 0.948967 As\n0.198967 0.250000 0.448967 As\n0.301033 0.750000 0.051033 As\n0.506321 0.256321 0.250000 As\n0.993679 0.243679 0.750000 As\n0.493679 0.743679 0.750000 As\n0.006321 0.756321 0.250000 As\n",
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{
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{
"id": "mp-1208872",
"created_at": "2022-09-04T14:46:12.007227Z",
"structure_string": "Sm2 Al16 Si2 Au8\n1.0\n-3.042372 3.042372 14.213716\n3.042372 -3.042372 14.213716\n3.042372 3.042372 -14.213716\nSm Al Si Au\n2 16 2 8\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.408050 0.408050 0.501899 Al\n0.591950 0.591950 0.498101 Al\n0.906151 0.906151 0.498101 Al\n0.408050 0.906151 0.000000 Al\n0.093849 0.591950 0.000000 Al\n0.093849 0.093849 0.501899 Al\n0.591950 0.093849 0.000000 Al\n0.906151 0.408050 0.000000 Al\n0.303118 0.303118 0.500033 Al\n0.696882 0.696882 0.499967 Al\n0.803085 0.803085 0.499967 Al\n0.303118 0.803085 0.000000 Al\n0.196915 0.696882 0.000000 Al\n0.196915 0.196915 0.500033 Al\n0.696882 0.196915 0.000000 Al\n0.803085 0.303118 0.000000 Al\n0.293217 0.293217 0.000000 Si\n0.706783 0.706783 0.000000 Si\n0.206970 0.206970 0.000000 Au\n0.793030 0.793030 0.000000 Au\n0.000000 0.000000 0.000000 Au\n0.605288 0.105288 0.500000 Au\n0.394712 0.894712 0.500000 Au\n0.105288 0.605288 0.500000 Au\n0.894712 0.394712 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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"formula_full": "Sm2 Al16 Si2 Au8",
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{
"id": "mp-542131",
"created_at": "2022-09-04T14:44:12.088692Z",
"structure_string": "U4 Te16 Br20\n1.0\n9.104067 0.000000 0.000000\n2.404135 12.310190 0.000000\n3.168439 1.705238 13.629194\nU Te Br\n4 16 20\ndirect\n0.415088 0.718892 0.237730 U\n0.584912 0.281108 0.762270 U\n0.868478 0.804517 0.304941 U\n0.131522 0.195483 0.695059 U\n0.262656 0.326488 0.118635 Te\n0.737344 0.673512 0.881365 Te\n0.119530 0.391994 0.303807 Te\n0.880470 0.608006 0.696193 Te\n0.959973 0.223433 0.375675 Te\n0.040027 0.776567 0.624325 Te\n0.724371 0.356688 0.295463 Te\n0.275629 0.643312 0.704537 Te\n0.828168 0.326072 0.093423 Te\n0.171832 0.673928 0.906577 Te\n0.075612 0.173502 0.113754 Te\n0.924388 0.826498 0.886246 Te\n0.496612 0.208075 0.358055 Te\n0.503388 0.791925 0.641945 Te\n0.499669 0.153899 0.183946 Te\n0.500331 0.846101 0.816054 Te\n0.497486 0.519095 0.143166 Br\n0.502514 0.480905 0.856834 Br\n0.372827 0.583001 0.407595 Br\n0.627173 0.416999 0.592405 Br\n0.448825 0.864094 0.070345 Br\n0.551175 0.135906 0.929655 Br\n0.852742 0.975455 0.153786 Br\n0.147258 0.024545 0.846214 Br\n0.877602 0.621358 0.436159 Br\n0.122398 0.378642 0.563841 Br\n0.791679 0.926101 0.466584 Br\n0.208321 0.073899 0.533416 Br\n0.530713 0.853157 0.347727 Br\n0.469287 0.146843 0.652273 Br\n0.154898 0.876002 0.318806 Br\n0.845102 0.123998 0.681194 Br\n0.752331 0.675049 0.189142 Br\n0.247669 0.324951 0.810858 Br\n0.134319 0.680200 0.180171 Br\n0.865681 0.319800 0.819829 Br\n",
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{
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{
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{
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{
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{
"id": "mp-1216044",
"created_at": "2022-09-04T14:47:20.333021Z",
"structure_string": "Zn3 Cu6 Sn3 Se4 S8\n1.0\n3.914203 3.945026 0.000000\n-3.914203 3.945026 0.000000\n0.000000 3.933717 16.711925\nZn Cu Sn Se S\n3 6 3 4 8\ndirect\n0.008279 0.008279 0.998136 Zn\n0.670839 0.670839 0.659386 Zn\n0.343209 0.343209 0.330085 Zn\n0.578984 0.078125 0.841821 Cu\n0.261584 0.735986 0.502474 Cu\n0.927922 0.400681 0.170415 Cu\n0.078125 0.578984 0.841821 Cu\n0.735986 0.261584 0.502474 Cu\n0.400681 0.927922 0.170415 Cu\n0.495118 0.495118 0.999916 Sn\n0.168656 0.168656 0.661854 Sn\n0.828075 0.828075 0.331529 Sn\n0.382036 0.382036 0.754875 Se\n0.047645 0.047645 0.421845 Se\n0.713628 0.713628 0.090406 Se\n0.861282 0.861282 0.755270 Se\n0.531239 0.531239 0.420369 S\n0.197362 0.197362 0.087662 S\n0.286590 0.800074 0.912004 S\n0.957187 0.469092 0.574183 S\n0.621770 0.134819 0.243437 S\n0.800074 0.286590 0.912004 S\n0.469092 0.957187 0.574183 S\n0.134819 0.621770 0.243437 S\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"Sn",
"Se",
"S"
],
"chemical_system": "Cu-S-Se-Sn-Zn",
"density": 4.845318854433366,
"density_atomic": 0.04650092080677143,
"volume": 516.1188119204973,
"volume_molar": 12.950583892788334,
"formula_full": "Zn3 Cu6 Sn3 Se4 S8",
"formula_reduced": "Zn3Cu6Sn3(SeS2)4",
"formula_anonymous": "A3B3C4D6E8",
"energy": -103.6273629,
"energy_per_atom": -4.3178067874999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.7153629,
"band_gap": 0.0541999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.041000Z",
"spacegroup": 8
},
{
"id": "mp-20686",
"created_at": "2022-09-04T14:47:17.786813Z",
"structure_string": "Ho4 In2\n1.0\n2.685750 -4.651855 0.000000\n2.685750 4.651855 0.000000\n0.000000 0.000000 6.699353\nHo In\n4 2\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.000000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.666667 0.333333 0.750000 In\n0.333333 0.666667 0.250000 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ho",
"In"
],
"chemical_system": "Ho-In",
"density": 8.822075101575996,
"density_atomic": 0.03584236342587206,
"volume": 167.3996753146313,
"volume_molar": 16.801740132050117,
"formula_full": "Ho4 In2",
"formula_reduced": "Ho2In",
"formula_anonymous": "AB2",
"energy": -25.906056119999995,
"energy_per_atom": -4.3176760199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.906056119999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7406909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.159000Z",
"spacegroup": 194
}
]
}