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{
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{
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"structure_string": "Na1 Sr1 Ce1 Sb1 O6\n1.0\n-0.000000 -4.209981 -4.209981\n4.209981 0.000000 -4.209981\n4.209981 -4.209981 -0.000000\nNa Sr Ce Sb 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 Ce\n0.500000 0.500000 0.500000 Sb\n0.737485 0.262515 0.262515 O\n0.262515 0.737485 0.737485 O\n0.737485 0.262515 0.737485 O\n0.262515 0.737485 0.262515 O\n0.737485 0.737485 0.262515 O\n0.262515 0.262515 0.737485 O\n",
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{
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"structure_string": "Cs2 Li4 H6 O6\n1.0\n6.497547 0.000000 -2.089199\n0.000000 5.273598 0.000000\n-0.068438 0.000000 6.783684\nCs Li H O\n2 4 6 6\ndirect\n0.146423 0.250000 0.267237 Cs\n0.853577 0.750000 0.732763 Cs\n0.646375 0.502435 0.172401 Li\n0.353625 0.002435 0.827599 Li\n0.353625 0.497565 0.827599 Li\n0.646375 0.997565 0.172401 Li\n0.695708 0.250000 0.874633 H\n0.304292 0.750000 0.125367 H\n0.029872 0.250000 0.670574 H\n0.970128 0.750000 0.329426 H\n0.629437 0.250000 0.503430 H\n0.370563 0.750000 0.496570 H\n0.584942 0.250000 0.935085 O\n0.415058 0.750000 0.064915 O\n0.131386 0.250000 0.808639 O\n0.868614 0.750000 0.191361 O\n0.684148 0.250000 0.388390 O\n0.315852 0.750000 0.611610 O\n",
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"structure_string": "Sr12 Mg4 Ge4 N16\n1.0\n5.992569 0.000000 0.000000\n0.000000 9.691831 0.000000\n0.000000 0.000000 10.412329\nSr Mg Ge N\n12 4 4 16\ndirect\n0.750000 0.407278 0.000000 Sr\n0.112578 0.909711 0.846852 Sr\n0.387422 0.590289 0.346852 Sr\n0.887422 0.090289 0.153148 Sr\n0.887422 0.409711 0.346852 Sr\n0.750000 0.092722 0.500000 Sr\n0.387422 0.909711 0.153148 Sr\n0.612578 0.409711 0.653148 Sr\n0.250000 0.592722 0.000000 Sr\n0.112578 0.590289 0.653148 Sr\n0.612578 0.090289 0.846852 Sr\n0.250000 0.907278 0.500000 Sr\n0.156959 0.250000 0.750000 Mg\n0.843041 0.750000 0.250000 Mg\n0.343041 0.250000 0.250000 Mg\n0.656959 0.750000 0.750000 Mg\n0.750000 0.768412 0.500000 Ge\n0.750000 0.731588 0.000000 Ge\n0.250000 0.268412 0.000000 Ge\n0.250000 0.231588 0.500000 Ge\n0.985602 0.663583 0.416127 N\n0.383271 0.372210 0.863551 N\n0.883271 0.872210 0.636449 N\n0.014398 0.163583 0.916127 N\n0.485602 0.163583 0.083873 N\n0.485602 0.336417 0.416127 N\n0.985602 0.836417 0.083873 N\n0.014398 0.336417 0.583873 N\n0.883271 0.627790 0.863551 N\n0.514398 0.663583 0.583873 N\n0.616729 0.627790 0.136449 N\n0.383271 0.127790 0.636449 N\n0.616729 0.872210 0.363551 N\n0.116729 0.372210 0.136449 N\n0.116729 0.127790 0.363551 N\n0.514398 0.836417 0.916127 N\n",
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H\n0.818774 0.823483 0.651586 H\n0.318774 0.676517 0.151586 H\n0.400859 0.468985 0.246644 H\n0.900859 0.031015 0.746644 H\n0.599141 0.531015 0.753356 H\n0.099141 0.968985 0.253356 H\n0.247731 0.422319 0.200316 H\n0.747731 0.077681 0.700316 H\n0.752269 0.577681 0.799684 H\n0.252269 0.922319 0.299684 H\n0.388312 0.352896 0.187728 H\n0.888312 0.147104 0.687728 H\n0.611688 0.647104 0.812272 H\n0.111688 0.852896 0.312272 H\n0.561464 0.187702 0.147799 C\n0.061464 0.312298 0.647799 C\n0.438536 0.812298 0.852201 C\n0.938536 0.687702 0.352201 C\n0.762247 0.269562 0.186579 C\n0.262247 0.230438 0.686579 C\n0.237753 0.730438 0.813421 C\n0.737753 0.769562 0.313421 C\n0.784465 0.072398 0.487534 C\n0.284465 0.427602 0.987534 C\n0.215535 0.927602 0.512466 C\n0.715535 0.572398 0.012466 C\n0.888409 0.090744 0.371497 C\n0.388409 0.409256 0.871497 C\n0.111591 0.909256 0.628503 C\n0.611591 0.590744 0.128503 C\n0.435267 0.151849 0.472654 C\n0.935267 0.348151 0.972654 C\n0.564733 0.848151 0.527346 C\n0.064733 0.651849 0.027346 C\n0.564075 0.303379 0.512238 C\n0.064075 0.196621 0.012238 C\n0.435925 0.696621 0.487762 C\n0.935925 0.803379 0.987762 C\n0.874057 0.349972 0.420902 C\n0.374057 0.150028 0.920902 C\n0.125943 0.650028 0.579098 C\n0.625943 0.849972 0.079098 C\n0.703496 0.436139 0.334108 C\n0.203496 0.063861 0.834108 C\n0.296504 0.563861 0.665892 C\n0.796504 0.936139 0.165892 C\n0.267156 0.412169 0.402686 C\n0.767156 0.087831 0.902686 C\n0.732844 0.587831 0.597314 C\n0.232844 0.912169 0.097314 C\n0.202524 0.220737 0.295357 C\n0.702524 0.279263 0.795357 C\n0.797476 0.779263 0.704643 C\n0.297476 0.720737 0.204643 C\n0.343997 0.398641 0.231495 C\n0.843997 0.101359 0.731495 C\n0.656003 0.601359 0.768505 C\n0.156003 0.898641 0.268505 C\n0.479875 0.272997 0.365932 N\n0.979875 0.227003 0.865932 N\n0.520125 0.727003 0.634068 N\n0.020125 0.772997 0.134068 N\n0.523704 0.227202 0.446006 N\n0.023704 0.272798 0.946006 N\n0.476296 0.772798 0.553994 N\n0.976296 0.727202 0.053994 N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.4357282299723049,
"density_atomic": 0.09368630226891489,
"volume": 2220.175147941711,
"volume_molar": 6.427984256134043,
"formula_full": "Ta4 Si4 H132 C44 N20 Cl4",
"formula_reduced": "TaSiH33C11N5Cl",
"formula_anonymous": "ABCD5E11F33",
"energy": -1148.83634489,
"energy_per_atom": -5.523251658125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.16034489,
"band_gap": 3.0961000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.985000Z",
"spacegroup": 14
},
{
"id": "mp-1078542",
"created_at": "2022-09-04T14:45:05.292582Z",
"structure_string": "Gd2 Zn2 As2 O2\n1.0\n4.002315 0.000000 0.000000\n0.000000 4.002315 0.000000\n0.000000 0.000000 9.021142\nGd Zn As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.874198 Gd\n0.500000 0.000000 0.125802 Gd\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.321667 As\n0.500000 0.000000 0.678333 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Gd",
"Zn",
"As",
"O"
],
"chemical_system": "As-Gd-O-Zn",
"density": 7.206815381374429,
"density_atomic": 0.0553612560405232,
"volume": 144.50539189616975,
"volume_molar": 10.87789763222122,
"formula_full": "Gd2 Zn2 As2 O2",
"formula_reduced": "GdZnAsO",
"formula_anonymous": "ABCD",
"energy": -65.77270207,
"energy_per_atom": -8.22158775875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.39870207,
"band_gap": 0.6654999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0023191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.991000Z",
"spacegroup": 129
}
]
}