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{
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{
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{
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{
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{
"id": "mp-1111207",
"created_at": "2022-09-04T14:48:24.753914Z",
"structure_string": "K2 Rb1 Sc1 Cl6\n1.0\n0.000000 5.581160 5.581160\n5.581160 0.000000 5.581160\n5.581160 5.581160 0.000000\nK Rb Sc Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.776625 0.223375 0.223375 Cl\n0.223375 0.223375 0.776625 Cl\n0.223375 0.776625 0.776625 Cl\n0.223375 0.776625 0.223375 Cl\n0.776625 0.223375 0.776625 Cl\n0.776625 0.776625 0.223375 Cl\n",
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{
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"structure_string": "K2 Ca2 Cl6\n1.0\n7.239066 -3.652303 0.000000\n7.239066 3.652303 0.000000\n5.396381 0.000000 6.051650\nK Ca Cl\n2 2 6\ndirect\n0.142026 0.142026 0.142026 K\n0.857974 0.857974 0.857974 K\n0.341147 0.341147 0.341147 Ca\n0.658853 0.658853 0.658853 Ca\n0.297616 0.536524 0.940149 Cl\n0.536524 0.940149 0.297616 Cl\n0.940149 0.297616 0.536524 Cl\n0.702384 0.463476 0.059851 Cl\n0.059851 0.702384 0.463476 Cl\n0.463476 0.059851 0.702384 Cl\n",
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{
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{
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"structure_string": "Na1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.080883 -4.080883\n4.080883 -0.000000 -4.080883\n4.080883 -4.080883 0.000000\nNa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.746291 0.253709 0.253709 O\n0.253709 0.746291 0.746291 O\n0.746291 0.253709 0.746291 O\n0.253709 0.746291 0.253709 O\n0.746291 0.746291 0.253709 O\n0.253709 0.253709 0.746291 O\n",
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{
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{
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"structure_string": "Li6 Sb2 O8\n1.0\n6.166768 0.000000 0.000000\n0.000000 5.188782 0.000000\n0.000000 1.664315 4.931609\nLi Sb O\n6 2 8\ndirect\n0.426814 0.250000 0.500000 Li\n0.573186 0.750000 0.500000 Li\n0.611507 0.250000 0.000000 Li\n0.388493 0.750000 0.000000 Li\n0.145347 0.750000 0.500000 Li\n0.854653 0.250000 0.500000 Li\n0.143685 0.250000 0.000000 Sb\n0.856315 0.750000 0.000000 Sb\n0.102152 0.505454 0.223348 O\n0.639412 0.523785 0.245309 O\n0.360588 0.023785 0.245309 O\n0.360588 0.476215 0.754691 O\n0.897848 0.494546 0.776652 O\n0.897848 0.005454 0.223348 O\n0.639412 0.976215 0.754691 O\n0.102152 0.994546 0.776652 O\n",
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"id": "mp-1233182",
"created_at": "2022-09-04T14:48:24.668813Z",
"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.472379 -0.021557 2.978041\n0.034734 0.158148 -7.179948\n0.124183 -14.428149 0.327343\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.091219 0.433407 0.435084 Sm\n0.903440 0.553625 0.959249 Sm\n0.803370 0.606841 0.723830 Mg\n0.588439 0.777017 0.273250 Mo\n0.414089 0.218178 0.776926 Mo\n0.501500 0.755685 0.033714 I\n0.498511 0.270717 0.529273 I\n0.744277 0.287413 0.196094 I\n0.275439 0.719020 0.681111 I\n0.158800 0.943598 0.317391 I\n0.847423 0.067801 0.804826 I\n0.768191 0.880114 0.528978 I\n0.219348 0.133820 0.057580 I\n0.388479 0.687540 0.149456 O\n0.627682 0.339619 0.647739 O\n0.261093 0.635621 0.966294 O\n0.728550 0.381400 0.460088 O\n0.583809 0.544244 0.016495 O\n0.416282 0.482361 0.528009 O\n0.746787 0.027912 0.179540 O\n0.264841 0.979336 0.679220 O\n0.903763 0.397408 0.095776 O\n0.085044 0.602873 0.588428 O\n0.943773 0.388310 0.286012 O\n0.079948 0.630484 0.772986 O\n0.430389 0.985946 0.295051 O\n0.566656 0.002271 0.787622 O\n0.234337 0.185485 0.386092 O\n0.806264 0.813169 0.841920 O\n0.106978 0.772690 0.414662 O\n0.887225 0.210661 0.916063 O\n0.530203 0.918215 0.542297 O\n0.453952 0.087098 0.049669 O\n0.783258 0.829717 0.655460 O\n0.218620 0.172783 0.182563 O\n0.959832 0.145960 0.539102 O\n0.015180 0.871457 0.038912 O\n0.775158 0.933343 0.364427 O\n0.255700 0.107628 0.870953 O\n0.387690 0.598080 0.338144 O\n0.661259 0.410763 0.827640 O\n0.726240 0.640379 0.226597 O\n0.292146 0.366307 0.733678 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Sm",
"Mg",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mg-Mo-O-Sm",
"density": 4.9971039938211135,
"density_atomic": 0.06431070523264623,
"volume": 668.6289606753027,
"volume_molar": 9.364134226509716,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
"formula_anonymous": "AB2C2D8E30",
"energy": -258.69903368,
"energy_per_atom": -6.016256597209303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.68503368,
"band_gap": 2.8017000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.604000Z",
"spacegroup": 1
}
]
}