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{
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{
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{
"id": "mp-1074799",
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"structure_string": "Mg14 Si8\n1.0\n5.342873 0.000000 0.000000\n-0.854667 6.093123 0.000000\n-1.594969 -1.830517 13.711935\nMg Si\n14 8\ndirect\n0.278447 0.827549 0.867279 Mg\n0.860946 0.264465 0.759550 Mg\n0.588889 0.047531 0.558002 Mg\n0.366683 0.510941 0.664431 Mg\n0.396420 0.343826 0.881772 Mg\n0.198313 0.537668 0.259059 Mg\n0.401685 0.033270 0.327470 Mg\n0.514767 0.540009 0.447060 Mg\n0.970457 0.535718 0.004097 Mg\n0.827452 0.039043 0.952553 Mg\n0.523256 0.748483 0.104701 Mg\n0.364396 0.218216 0.083666 Mg\n0.065191 0.796429 0.491654 Mg\n0.974990 0.252311 0.420251 Mg\n0.874632 0.222393 0.136429 Si\n0.753047 0.664585 0.833021 Si\n0.290747 0.052298 0.705625 Si\n0.803528 0.799792 0.302898 Si\n0.036355 0.878474 0.155917 Si\n0.880701 0.824824 0.690488 Si\n0.852728 0.468993 0.591230 Si\n0.676399 0.400610 0.266539 Si\n",
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{
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{
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"structure_string": "Mg8 Si14\n1.0\n4.024773 0.000000 0.000000\n0.157018 6.917569 0.000000\n0.180529 0.163049 14.028109\nMg Si\n8 14\ndirect\n0.635742 0.103027 0.076009 Mg\n0.595699 0.373943 0.497697 Mg\n0.094474 0.204239 0.651019 Mg\n0.104524 0.561894 0.340257 Mg\n0.625807 0.567839 0.150832 Mg\n0.653216 0.497677 0.909928 Mg\n0.078298 0.680206 0.584658 Mg\n0.103928 0.057692 0.420334 Mg\n0.144254 0.386681 0.036106 Si\n0.119355 0.746770 0.020547 Si\n0.604834 0.876583 0.927096 Si\n0.110500 0.144244 0.902043 Si\n0.591751 0.748740 0.441573 Si\n0.597333 0.993672 0.559258 Si\n0.604717 0.194767 0.796925 Si\n0.121230 0.882422 0.182540 Si\n0.610936 0.255649 0.303388 Si\n0.167568 0.713299 0.790887 Si\n0.551623 0.487972 0.696960 Si\n0.118660 0.253404 0.197840 Si\n0.614841 0.894517 0.285241 Si\n0.657939 0.878384 0.725324 Si\n",
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{
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"id": "mp-2503",
"created_at": "2022-09-04T14:39:10.773974Z",
"structure_string": "Pd14 Se8\n1.0\n5.435028 0.000000 0.000000\n0.000000 7.024266 0.000000\n0.000000 0.000000 10.321027\nPd Se\n14 8\ndirect\n0.349165 0.188875 0.583814 Pd\n0.349165 0.811125 0.416186 Pd\n0.650835 0.311125 0.083814 Pd\n0.650835 0.688875 0.916186 Pd\n0.003555 0.084185 0.774450 Pd\n0.003555 0.915815 0.225550 Pd\n0.996445 0.415815 0.274450 Pd\n0.996445 0.584185 0.725550 Pd\n0.338102 0.371961 0.868769 Pd\n0.338102 0.628039 0.131231 Pd\n0.661898 0.128039 0.368769 Pd\n0.661898 0.871961 0.631231 Pd\n0.675939 0.500000 0.500000 Pd\n0.324061 0.000000 0.000000 Pd\n0.682685 0.324137 0.720672 Se\n0.682685 0.675863 0.279328 Se\n0.317315 0.175863 0.220672 Se\n0.317315 0.824137 0.779328 Se\n0.170313 0.500000 0.500000 Se\n0.829687 0.000000 0.000000 Se\n0.999235 0.000000 0.500000 Se\n0.000765 0.500000 0.000000 Se\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Pd",
"Se"
],
"chemical_system": "Pd-Se",
"density": 8.940849132610548,
"density_atomic": 0.05583378005809197,
"volume": 394.02669812271733,
"volume_molar": 10.785837451331963,
"formula_full": "Pd14 Se8",
"formula_reduced": "Pd7Se4",
"formula_anonymous": "A4B7",
"energy": -110.04683916,
"energy_per_atom": -5.002129052727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.27083916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.239000Z",
"spacegroup": 18
},
{
"id": "mp-1215747",
"created_at": "2022-09-04T14:39:12.107172Z",
"structure_string": "Yb4 S7\n1.0\n-2.694470 2.694470 8.019635\n2.694470 -2.694470 8.019635\n2.694470 2.694470 -8.019635\nYb S\n4 7\ndirect\n0.611376 0.611376 0.503983 Yb\n0.107392 0.107392 0.496017 Yb\n0.388624 0.892608 0.000000 Yb\n0.892608 0.388624 0.000000 Yb\n0.430739 0.430739 0.504217 S\n0.926522 0.926522 0.495783 S\n0.569261 0.073478 0.000000 S\n0.073478 0.569261 0.000000 S\n0.000000 0.000000 0.000000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Yb",
"S"
],
"chemical_system": "S-Yb",
"density": 6.535438895155134,
"density_atomic": 0.04723146169925713,
"volume": 232.89560822914385,
"volume_molar": 12.750273955833805,
"formula_full": "Yb4 S7",
"formula_reduced": "Yb4S7",
"formula_anonymous": "A4B7",
"energy": -52.52008855000001,
"energy_per_atom": -4.774553504545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.99908855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.044000Z",
"spacegroup": 121
}
]
}