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{
"id": "mp-1217859",
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{
"id": "mp-1002571",
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"structure_string": "Na1 Mn2 O4\n1.0\n3.015493 0.000000 0.000000\n-0.301840 5.144089 0.000000\n-0.108034 -1.717354 5.603803\nNa Mn O\n1 2 4\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.474597 0.783901 0.824565 O\n0.035903 0.249020 0.809991 O\n0.964097 0.750980 0.190009 O\n0.525403 0.216099 0.175435 O\n",
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{
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"structure_string": "Li1 Co2 P4 H3 O16\n1.0\n4.962841 0.000000 0.000000\n-1.669524 7.426850 0.000000\n-0.300158 -0.165888 8.163980\nLi Co P H O\n1 2 4 3 16\ndirect\n0.399492 0.855380 0.120154 Li\n0.997795 0.495666 0.994039 Co\n0.496942 0.997575 0.507205 Co\n0.101088 0.242867 0.668193 P\n0.388616 0.248068 0.161054 P\n0.606448 0.747840 0.837173 P\n0.894767 0.758269 0.332339 P\n0.343160 0.377787 0.476709 H\n0.667982 0.625744 0.527485 H\n0.935857 0.974038 0.966601 H\n0.154175 0.859396 0.433649 O\n0.024382 0.302364 0.834623 O\n0.213898 0.394682 0.153259 O\n0.252826 0.414774 0.574379 O\n0.337700 0.676645 0.925771 O\n0.567484 0.795526 0.657574 O\n0.256017 0.072038 0.067604 O\n0.289802 0.105970 0.682101 O\n0.684336 0.880387 0.312815 O\n0.734331 0.923589 0.944260 O\n0.431977 0.203717 0.343207 O\n0.666975 0.331146 0.085292 O\n0.755440 0.585609 0.429635 O\n0.789466 0.607364 0.844107 O\n0.991735 0.698494 0.169451 O\n0.837560 0.149812 0.566078 O\n",
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{
"id": "mp-1022060",
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"structure_string": "Mg12 Ti2 Co2\n1.0\n4.839632 0.000000 0.000000\n0.000000 5.852838 0.000000\n0.000000 0.000000 10.867431\nMg Ti Co\n12 2 2\ndirect\n0.500000 0.251296 0.422961 Mg\n0.500000 0.748704 0.422961 Mg\n0.000000 0.755077 0.085815 Mg\n0.000000 0.244923 0.085815 Mg\n0.000000 0.000000 0.314425 Mg\n0.000000 0.500000 0.325871 Mg\n0.500000 0.751296 0.922961 Mg\n0.500000 0.248704 0.922961 Mg\n0.000000 0.255077 0.585815 Mg\n0.000000 0.744923 0.585815 Mg\n0.000000 0.500000 0.814425 Mg\n0.000000 0.000000 0.825871 Mg\n0.500000 0.500000 0.173487 Ti\n0.500000 0.000000 0.673487 Ti\n0.500000 0.000000 0.168660 Co\n0.500000 0.500000 0.668660 Co\n",
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"total_magnetization": 0.0088494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.738000Z",
"spacegroup": 225
},
{
"id": "mp-554183",
"created_at": "2022-09-04T14:41:53.249584Z",
"structure_string": "Zr2 Hg6 S4 Cl12\n1.0\n7.544576 0.000000 0.000000\n0.000000 6.784090 0.000000\n0.000000 0.341387 13.279956\nZr Hg S Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.794725 0.991566 0.759524 Hg\n0.205275 0.008434 0.240476 Hg\n0.294725 0.008434 0.740476 Hg\n0.705275 0.991566 0.259524 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.960958 0.152608 0.332007 S\n0.460958 0.847392 0.167993 S\n0.539042 0.152608 0.832007 S\n0.039042 0.847392 0.667993 S\n0.950559 0.647516 0.167268 Cl\n0.287000 0.366947 0.063768 Cl\n0.713000 0.633053 0.936232 Cl\n0.549441 0.647516 0.667268 Cl\n0.787000 0.633053 0.436232 Cl\n0.853172 0.186549 0.059417 Cl\n0.450559 0.352484 0.332732 Cl\n0.049441 0.352484 0.832732 Cl\n0.146828 0.813451 0.940583 Cl\n0.213000 0.366947 0.563768 Cl\n0.646828 0.186549 0.559417 Cl\n0.353172 0.813451 0.440583 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S-Zr",
"density": 4.738675899448305,
"density_atomic": 0.03530922351355259,
"volume": 679.7090848171209,
"volume_molar": 17.055432435914504,
"formula_full": "Zr2 Hg6 S4 Cl12",
"formula_reduced": "ZrHg3(SCl3)2",
"formula_anonymous": "AB2C3D6",
"energy": -90.69609351,
"energy_per_atom": -3.77900389625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.31609351,
"band_gap": 2.5687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.912000Z",
"spacegroup": 14
},
{
"id": "mp-1207726",
"created_at": "2022-09-04T14:41:52.833586Z",
"structure_string": "Y8 Si12 Pd4\n1.0\n4.113289 -7.124425 0.000000\n4.113289 7.124425 0.000000\n0.000000 0.000000 7.918131\nY Si Pd\n8 12 4\ndirect\n0.511802 0.023604 0.250000 Y\n0.488198 0.976396 0.750000 Y\n0.976396 0.488198 0.250000 Y\n0.023604 0.511802 0.750000 Y\n0.511802 0.488198 0.250000 Y\n0.488198 0.511802 0.750000 Y\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.165590 0.331180 0.002302 Si\n0.834410 0.668820 0.997698 Si\n0.668820 0.834410 0.002302 Si\n0.834410 0.668820 0.502302 Si\n0.331180 0.165590 0.997698 Si\n0.165590 0.331180 0.497698 Si\n0.165590 0.834410 0.002302 Si\n0.331180 0.165590 0.502302 Si\n0.834410 0.165590 0.997698 Si\n0.668820 0.834410 0.497698 Si\n0.834410 0.165590 0.502302 Si\n0.165590 0.834410 0.497698 Si\n0.333333 0.666667 0.042230 Pd\n0.666667 0.333333 0.957770 Pd\n0.666667 0.333333 0.542230 Pd\n0.333333 0.666667 0.457770 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Y",
"density": 5.274010044541648,
"density_atomic": 0.05171535620764987,
"volume": 464.0787912904264,
"volume_molar": 11.64478252034004,
"formula_full": "Y8 Si12 Pd4",
"formula_reduced": "Y2Si3Pd",
"formula_anonymous": "AB2C3",
"energy": -159.06941401,
"energy_per_atom": -6.627892250416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.06941401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.783000Z",
"spacegroup": 194
}
]
}