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{
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{
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{
"id": "mp-1185780",
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"structure_string": "Mg6 C2\n1.0\n3.874722 -6.711215 0.000000\n3.874722 6.711215 0.000000\n0.000000 0.000000 3.087098\nMg C\n6 2\ndirect\n0.210621 0.421242 0.250000 Mg\n0.578758 0.789379 0.250000 Mg\n0.210621 0.789379 0.250000 Mg\n0.789379 0.210621 0.750000 Mg\n0.421242 0.210621 0.750000 Mg\n0.789379 0.578758 0.750000 Mg\n0.666667 0.333333 0.250000 C\n0.333333 0.666667 0.750000 C\n",
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{
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{
"id": "mp-1185703",
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"structure_string": "Mg16 Al12 Rh1\n1.0\n7.510151 -4.335988 3.066006\n-0.058949 8.501806 2.969744\n-7.392254 -4.199852 2.969744\nMg Al Rh\n16 12 1\ndirect\n0.002215 0.352893 0.000000 Mg\n0.988096 0.000000 0.000000 Mg\n0.570987 0.259931 0.000000 Mg\n0.318116 0.592446 0.000000 Mg\n0.570987 0.000000 0.259931 Mg\n0.681596 0.673387 0.274678 Mg\n0.008208 0.601290 0.326613 Mg\n0.002215 0.999999 0.352893 Mg\n0.406919 0.725324 0.398711 Mg\n0.725671 0.407554 0.407555 Mg\n0.318116 0.000001 0.592446 Mg\n0.008208 0.326612 0.601290 Mg\n0.649321 0.647107 0.647107 Mg\n0.681595 0.274678 0.673387 Mg\n0.406919 0.398711 0.725322 Mg\n0.311056 0.740069 0.740069 Mg\n0.810585 0.609038 0.000000 Al\n0.652941 0.809367 0.000000 Al\n0.183804 0.818355 0.179314 Al\n0.365449 0.360960 0.181644 Al\n0.843573 0.190634 0.190634 Al\n0.365449 0.181644 0.360960 Al\n0.201547 0.390963 0.390963 Al\n0.810585 0.999999 0.609038 Al\n0.004489 0.820686 0.639042 Al\n0.652941 0.000000 0.809366 Al\n0.183803 0.179314 0.818355 Al\n0.004490 0.639042 0.820686 Al\n0.270122 0.000000 0.000000 Rh\n",
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{
"id": "mp-557952",
"created_at": "2022-09-04T14:46:25.159398Z",
"structure_string": "Rb4 In4 P8 O28\n1.0\n10.571807 0.000000 0.000000\n0.000000 7.649764 0.000000\n0.000000 2.301867 8.335227\nRb In P O\n4 4 8 28\ndirect\n0.315307 0.686046 0.948139 Rb\n0.684693 0.313954 0.051861 Rb\n0.815307 0.313954 0.551861 Rb\n0.184693 0.686046 0.448139 Rb\n0.400117 0.263421 0.756543 In\n0.099883 0.263421 0.256543 In\n0.599883 0.736579 0.243457 In\n0.900117 0.736579 0.743457 In\n0.135969 0.062365 0.687313 P\n0.903252 0.632098 0.174648 P\n0.096748 0.367902 0.825352 P\n0.364031 0.062365 0.187313 P\n0.635969 0.937635 0.812687 P\n0.403252 0.367902 0.325352 P\n0.596748 0.632098 0.674648 P\n0.864031 0.937635 0.312687 P\n0.587683 0.641684 0.498651 O\n0.496546 0.508097 0.777992 O\n0.777449 0.953600 0.769315 O\n0.222551 0.046400 0.230685 O\n0.581018 0.130134 0.768814 O\n0.918982 0.130134 0.268814 O\n0.003454 0.508097 0.277992 O\n0.081018 0.869866 0.731186 O\n0.395204 0.175110 0.018426 O\n0.729202 0.576505 0.745271 O\n0.229202 0.423495 0.754729 O\n0.277449 0.046400 0.730685 O\n0.066394 0.164862 0.807701 O\n0.933606 0.835138 0.192299 O\n0.912317 0.641684 0.998651 O\n0.722551 0.953600 0.269315 O\n0.770798 0.576505 0.245271 O\n0.433606 0.164862 0.307701 O\n0.996546 0.491903 0.722008 O\n0.895204 0.824890 0.481574 O\n0.412317 0.358316 0.501349 O\n0.566394 0.835138 0.692299 O\n0.087683 0.358316 0.001349 O\n0.604796 0.824890 0.981574 O\n0.270798 0.423495 0.254729 O\n0.503454 0.491903 0.222008 O\n0.104796 0.175110 0.518426 O\n0.418982 0.869866 0.231186 O\n",
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{
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{
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{
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{
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"total_magnetization": 0.0006562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.582000Z",
"spacegroup": 225
},
{
"id": "mp-541355",
"created_at": "2022-09-04T14:46:25.551813Z",
"structure_string": "Rb8 Tc12 Se24\n1.0\n5.140833 8.964111 0.000000\n-5.140833 8.964111 0.000000\n0.000000 0.310780 12.696457\nRb Tc Se\n8 12 24\ndirect\n0.619286 0.380714 0.250000 Rb\n0.380714 0.619286 0.750000 Rb\n0.219518 0.780482 0.250000 Rb\n0.780482 0.219518 0.750000 Rb\n0.362683 0.862772 0.981195 Rb\n0.137228 0.637317 0.518805 Rb\n0.637317 0.137228 0.018805 Rb\n0.862772 0.362683 0.481195 Rb\n0.681320 0.996722 0.476795 Tc\n0.003278 0.318680 0.023205 Tc\n0.318680 0.003278 0.523205 Tc\n0.996722 0.681320 0.976795 Tc\n0.535024 0.885549 0.377516 Tc\n0.114451 0.464976 0.122484 Tc\n0.464976 0.114451 0.622484 Tc\n0.885549 0.535024 0.877516 Tc\n0.399943 0.177157 0.417799 Tc\n0.822843 0.600057 0.082201 Tc\n0.600057 0.822843 0.582201 Tc\n0.177157 0.399943 0.917799 Tc\n0.737014 0.932312 0.668899 Se\n0.067688 0.262986 0.831101 Se\n0.262986 0.067688 0.331101 Se\n0.932312 0.737014 0.168899 Se\n0.279537 0.201075 0.063271 Se\n0.798925 0.720463 0.436729 Se\n0.720463 0.798925 0.936729 Se\n0.201075 0.279537 0.563271 Se\n0.386957 0.948210 0.715011 Se\n0.051790 0.613043 0.784989 Se\n0.613043 0.051790 0.284989 Se\n0.948210 0.386957 0.215011 Se\n0.457003 0.722915 0.482738 Se\n0.277085 0.542997 0.017262 Se\n0.542997 0.277085 0.517262 Se\n0.722915 0.457003 0.982738 Se\n0.003497 0.927937 0.922630 Se\n0.072063 0.996503 0.577370 Se\n0.996503 0.072063 0.077370 Se\n0.927937 0.003497 0.422630 Se\n0.572978 0.730561 0.201637 Se\n0.269439 0.427022 0.298363 Se\n0.427022 0.269439 0.798363 Se\n0.730561 0.572978 0.701637 Se\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Tc",
"Se"
],
"chemical_system": "Rb-Se-Tc",
"density": 5.328201095316217,
"density_atomic": 0.037601001544202386,
"volume": 1170.1815960480515,
"volume_molar": 16.015905195824605,
"formula_full": "Rb8 Tc12 Se24",
"formula_reduced": "Rb2(TcSe2)3",
"formula_anonymous": "A2B3C6",
"energy": -260.04679967,
"energy_per_atom": -5.910154537954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.71879967,
"band_gap": 0.899,
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"is_magnetic": false,
"total_magnetization": 0.002066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.256000Z",
"spacegroup": 15
},
{
"id": "mp-776356",
"created_at": "2022-09-04T14:46:25.569763Z",
"structure_string": "Li16 Sb8 S16\n1.0\n7.618087 0.000000 0.000000\n0.000000 8.689499 0.000000\n0.000000 0.000000 12.572771\nLi Sb S\n16 8 16\ndirect\n0.840622 0.806004 0.734009 Li\n0.564965 0.379135 0.606809 Li\n0.889064 0.098977 0.611578 Li\n0.314219 0.032768 0.641156 Li\n0.814219 0.467232 0.358844 Li\n0.389064 0.401023 0.388422 Li\n0.064965 0.120865 0.393191 Li\n0.340622 0.693996 0.265991 Li\n0.659378 0.193996 0.234009 Li\n0.935035 0.620865 0.106809 Li\n0.610936 0.901023 0.111578 Li\n0.185781 0.967232 0.141156 Li\n0.685781 0.532768 0.858844 Li\n0.110936 0.598977 0.888422 Li\n0.435035 0.879135 0.893191 Li\n0.159378 0.306004 0.765991 Li\n0.322535 0.691662 0.631329 Sb\n0.041639 0.506705 0.548344 Sb\n0.541639 0.993295 0.451656 Sb\n0.822535 0.808338 0.368671 Sb\n0.177465 0.308338 0.131329 Sb\n0.458361 0.493295 0.048344 Sb\n0.958361 0.006705 0.951656 Sb\n0.677465 0.191662 0.868671 Sb\n0.607643 0.009869 0.720428 S\n0.903728 0.475531 0.723093 S\n0.224236 0.267778 0.545003 S\n0.523896 0.611318 0.490812 S\n0.023896 0.888682 0.509188 S\n0.724236 0.232222 0.454997 S\n0.403728 0.024469 0.276907 S\n0.107643 0.490131 0.279572 S\n0.892357 0.990131 0.220428 S\n0.596272 0.524469 0.223093 S\n0.275764 0.732222 0.045003 S\n0.976104 0.388682 0.990812 S\n0.476104 0.111318 0.009188 S\n0.775764 0.767778 0.954997 S\n0.096272 0.975531 0.776907 S\n0.392357 0.509869 0.779572 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 3.1886146046020554,
"density_atomic": 0.04806050393684105,
"volume": 832.2842401437613,
"volume_molar": 12.530332116188433,
"formula_full": "Li16 Sb8 S16",
"formula_reduced": "Li2SbS2",
"formula_anonymous": "AB2C2",
"energy": -171.27275491,
"energy_per_atom": -4.28181887275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.68875491,
"band_gap": 1.4659,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.118000Z",
"spacegroup": 19
}
]
}