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"structure_string": "Si16 H96 C32\n1.0\n10.655335 0.000000 0.000000\n0.284474 10.667415 0.000000\n0.287416 3.392115 14.355913\nSi H C\n16 96 32\ndirect\n0.952487 0.794871 0.999869 Si\n0.650599 0.417091 0.604440 Si\n0.134008 0.886971 0.917351 Si\n0.047513 0.205129 0.000131 Si\n0.291564 0.727501 0.907998 Si\n0.206659 0.048260 0.989502 Si\n0.195788 0.244270 0.428123 Si\n0.520253 0.282550 0.541083 Si\n0.793341 0.951740 0.010498 Si\n0.865992 0.113029 0.082649 Si\n0.320156 0.378385 0.497186 Si\n0.479747 0.717450 0.458917 Si\n0.679844 0.621615 0.502814 Si\n0.708436 0.272499 0.092002 Si\n0.349401 0.582909 0.395560 Si\n0.804212 0.755730 0.571877 Si\n0.382150 0.679302 0.620020 H\n0.907549 0.667000 0.162615 H\n0.225084 0.300252 0.657680 H\n0.447463 0.653392 0.236221 H\n0.791342 0.641581 0.968744 H\n0.297427 0.800436 0.540273 H\n0.687156 0.816575 0.153317 H\n0.347515 0.906949 0.108137 H\n0.634208 0.856937 0.654424 H\n0.016042 0.041265 0.788156 H\n0.895866 0.885698 0.422056 H\n0.136284 0.433126 0.593756 H\n0.591191 0.443062 0.978233 H\n0.701802 0.719305 0.730192 H\n0.640002 0.488023 0.755957 H\n0.417955 0.856874 0.774396 H\n0.056156 0.405010 0.321608 H\n0.421953 0.073389 0.913994 H\n0.983958 0.958735 0.211844 H\n0.852508 0.437056 0.128965 H\n0.756636 0.961461 0.453449 H\n0.304871 0.536939 0.836444 H\n0.617850 0.320698 0.379980 H\n0.312844 0.183425 0.846683 H\n0.945254 0.105436 0.244389 H\n0.695129 0.463061 0.163556 H\n0.720031 0.540769 0.355510 H\n0.898711 0.970965 0.512256 H\n0.978988 0.257299 0.365089 H\n0.856551 0.313575 0.569523 H\n0.477318 0.872701 0.882621 H\n0.374029 0.215583 0.949935 H\n0.133466 0.279887 0.136846 H\n0.792580 0.230468 0.678126 H\n0.298198 0.280695 0.269808 H\n0.558387 0.162932 0.414015 H\n0.243364 0.038539 0.546551 H\n0.789664 0.338840 0.232715 H\n0.489125 0.498611 0.705418 H\n0.007399 0.630942 0.563390 H\n0.958605 0.237269 0.838425 H\n0.143449 0.686425 0.430477 H\n0.104134 0.114302 0.577944 H\n0.447522 0.057039 0.609396 H\n0.041395 0.762731 0.161575 H\n0.365792 0.143063 0.345576 H\n0.441613 0.837068 0.585985 H\n0.774916 0.699748 0.342320 H\n0.055051 0.408381 0.058824 H\n0.147492 0.562944 0.871035 H\n0.992601 0.369058 0.436610 H\n0.552537 0.346608 0.763779 H\n0.258405 0.585291 0.067892 H\n0.054431 0.618514 0.121481 H\n0.208658 0.358419 0.031256 H\n0.625971 0.784417 0.050065 H\n0.092451 0.333000 0.837385 H\n0.130694 0.621310 0.330596 H\n0.588519 0.086396 0.662854 H\n0.411481 0.913604 0.337146 H\n0.171458 0.011152 0.751752 H\n0.210336 0.661160 0.767285 H\n0.863716 0.566874 0.406244 H\n0.943844 0.594990 0.678392 H\n0.380762 0.694627 0.068209 H\n0.054746 0.894564 0.755611 H\n0.944949 0.591619 0.941176 H\n0.194076 0.916931 0.154976 H\n0.021012 0.742701 0.634911 H\n0.297597 0.047067 0.145875 H\n0.552478 0.942961 0.390604 H\n0.510875 0.501389 0.294582 H\n0.408809 0.556938 0.021767 H\n0.207420 0.769532 0.321874 H\n0.619238 0.305373 0.931791 H\n0.828542 0.988848 0.248248 H\n0.866534 0.720113 0.863154 H\n0.522682 0.127299 0.117379 H\n0.490266 0.269982 0.157012 H\n0.805924 0.083069 0.845024 H\n0.578047 0.926611 0.086006 H\n0.702573 0.199564 0.459727 H\n0.741595 0.414709 0.932108 H\n0.582045 0.143126 0.225604 H\n0.509734 0.730018 0.842988 H\n0.652485 0.093051 0.891863 H\n0.279969 0.459231 0.644490 H\n0.783920 0.866427 0.702825 H\n0.101289 0.029035 0.487744 H\n0.945569 0.381486 0.878519 H\n0.869306 0.378690 0.669404 H\n0.443209 0.149361 0.695359 H\n0.702403 0.952933 0.854125 H\n0.556791 0.850639 0.304641 H\n0.216080 0.133573 0.297175 H\n0.359998 0.511977 0.244043 H\n0.502195 0.870441 0.363987 C\n0.041857 0.327275 0.384040 C\n0.497805 0.129559 0.636013 C\n0.089491 0.966174 0.791443 C\n0.423914 0.560030 0.282118 C\n0.232470 0.611706 0.839340 C\n0.341498 0.138620 0.918253 C\n0.767530 0.388294 0.160660 C\n0.232281 0.394727 0.608732 C\n0.607727 0.237361 0.439066 C\n0.842065 0.907312 0.481174 C\n0.658502 0.861380 0.081747 C\n0.007101 0.297472 0.877196 C\n0.910509 0.033826 0.208557 C\n0.722863 0.803787 0.674105 C\n0.562770 0.195540 0.153748 C\n0.958143 0.672725 0.615960 C\n0.882080 0.676150 0.937174 C\n0.992899 0.702528 0.122804 C\n0.767719 0.605273 0.391268 C\n0.192922 0.673325 0.367133 C\n0.277137 0.196213 0.325895 C\n0.576086 0.439970 0.717882 C\n0.807078 0.326675 0.632867 C\n0.392273 0.762639 0.560934 C\n0.661241 0.367402 0.972410 C\n0.338759 0.632598 0.027590 C\n0.732990 0.027301 0.889039 C\n0.437230 0.804460 0.846252 C\n0.117920 0.323850 0.062826 C\n0.267010 0.972699 0.110961 C\n0.157935 0.092688 0.518826 C\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9468814049278537,
"density_atomic": 0.08824810229649142,
"volume": 1631.763134307367,
"volume_molar": 6.824102279012327,
"formula_full": "Si16 H96 C32",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -734.28708664,
"energy_per_atom": -5.099215879444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.28708664,
"band_gap": 3.482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.897000Z",
"spacegroup": 2
},
{
"id": "mp-1022642",
"created_at": "2022-09-04T14:42:21.836574Z",
"structure_string": "Mg12 Zn2 Sb2\n1.0\n5.295008 0.000000 0.000000\n0.000000 6.149610 0.000000\n0.000000 0.000000 10.866868\nMg Zn Sb\n12 2 2\ndirect\n0.000000 0.249675 0.084388 Mg\n0.000000 0.750325 0.084388 Mg\n0.000000 0.000000 0.332443 Mg\n0.500000 0.745579 0.411096 Mg\n0.500000 0.254421 0.411096 Mg\n0.500000 0.000000 0.165941 Mg\n0.000000 0.749675 0.584388 Mg\n0.000000 0.250325 0.584388 Mg\n0.000000 0.500000 0.832443 Mg\n0.500000 0.245579 0.911096 Mg\n0.500000 0.754421 0.911096 Mg\n0.500000 0.500000 0.665941 Mg\n0.000000 0.500000 0.349132 Zn\n0.000000 0.000000 0.849132 Zn\n0.500000 0.500000 0.161516 Sb\n0.500000 0.000000 0.661516 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Sb"
],
"chemical_system": "Mg-Sb-Zn",
"density": 3.125384369533515,
"density_atomic": 0.045216963676020634,
"volume": 353.8495002592376,
"volume_molar": 13.318321865104908,
"formula_full": "Mg12 Zn2 Sb2",
"formula_reduced": "Mg6ZnSb",
"formula_anonymous": "ABC6",
"energy": -31.15017459,
"energy_per_atom": -1.946885911875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.76617459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.847000Z",
"spacegroup": 38
}
]
}