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{
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{
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{
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"structure_string": "Na12 B4 P8\n1.0\n9.305519 0.000000 0.000000\n0.000000 7.009180 0.000000\n0.000000 3.271319 8.556511\nNa B P\n12 4 8\ndirect\n0.286597 0.736219 0.182394 Na\n0.069321 0.243319 0.022025 Na\n0.430679 0.243319 0.522025 Na\n0.569321 0.756681 0.477975 Na\n0.972904 0.778255 0.388787 Na\n0.472904 0.221745 0.111213 Na\n0.027096 0.221745 0.611213 Na\n0.527096 0.778255 0.888787 Na\n0.213403 0.736219 0.682394 Na\n0.713403 0.263781 0.817606 Na\n0.930679 0.756681 0.977975 Na\n0.786597 0.263781 0.317606 Na\n0.171332 0.224845 0.317762 B\n0.671332 0.775155 0.182238 B\n0.328668 0.224845 0.817762 B\n0.828668 0.775155 0.682238 B\n0.438602 0.446674 0.768349 P\n0.938602 0.553326 0.731651 P\n0.561398 0.553326 0.231651 P\n0.061398 0.446674 0.268349 P\n0.275508 0.997276 0.364662 P\n0.775508 0.002724 0.135338 P\n0.724492 0.002724 0.635338 P\n0.224492 0.997276 0.864662 P\n",
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{
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"structure_string": "Dy1 Tl2 In1 S4\n1.0\n-3.969724 3.969724 3.437021\n3.969724 -3.969724 3.437021\n3.969724 3.969724 -3.437021\nDy Tl In S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.592540 0.935689 0.000000 S\n0.935689 0.592540 0.000000 S\n0.064311 0.064311 0.656851 S\n0.407460 0.407460 0.343149 S\n",
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{
"id": "mp-1207812",
"created_at": "2022-09-04T14:48:25.980386Z",
"structure_string": "Y12 Os5 C15\n1.0\n0.000000 0.000000 -5.089303\n-5.370377 -9.301767 0.000000\n-5.370377 9.301767 0.000000\nY Os C\n12 5 15\ndirect\n0.500000 0.206667 0.206667 Y\n0.500000 0.000000 0.793333 Y\n0.500000 0.793333 0.000000 Y\n0.000000 0.727230 0.183476 Y\n0.000000 0.456247 0.272770 Y\n0.000000 0.543753 0.816524 Y\n0.000000 0.816524 0.543753 Y\n0.000000 0.183476 0.727230 Y\n0.000000 0.272770 0.456247 Y\n0.500000 0.565923 0.565923 Y\n0.500000 0.000000 0.434077 Y\n0.500000 0.434077 0.000000 Y\n0.000000 0.838655 0.838655 Os\n0.000000 0.000000 0.161345 Os\n0.000000 0.161345 0.000000 Os\n0.500000 0.666667 0.333333 Os\n0.500000 0.333333 0.666667 Os\n0.000000 0.663998 0.663998 C\n0.000000 0.000000 0.336002 C\n0.000000 0.336002 0.000000 C\n0.000000 0.206983 0.206983 C\n0.000000 0.000000 0.793017 C\n0.000000 0.793017 0.000000 C\n0.000000 0.539113 0.539113 C\n0.000000 0.000000 0.460887 C\n0.000000 0.460887 0.000000 C\n0.500000 0.716784 0.185211 C\n0.500000 0.468427 0.283216 C\n0.500000 0.531573 0.814789 C\n0.500000 0.814789 0.531573 C\n0.500000 0.185211 0.716784 C\n0.500000 0.283216 0.468427 C\n",
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{
"id": "mp-866668",
"created_at": "2022-09-04T14:48:25.980065Z",
"structure_string": "Rb2 Sb1 Br6\n1.0\n0.000000 5.506236 5.506236\n5.506236 0.000000 5.506236\n5.506236 5.506236 0.000000\nRb Sb Br\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Sb\n0.746026 0.746026 0.253974 Br\n0.253974 0.253974 0.746026 Br\n0.253974 0.746026 0.253974 Br\n0.746026 0.253974 0.746026 Br\n0.253974 0.746026 0.746026 Br\n0.746026 0.253974 0.253974 Br\n",
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{
"id": "mp-757717",
"created_at": "2022-09-04T14:48:25.979981Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n6.367599 3.671104 0.000000\n-6.367599 3.671104 0.000000\n0.000000 0.382178 11.631970\nLi Mn P O\n8 4 8 28\ndirect\n0.746354 0.308246 0.491282 Li\n0.308246 0.746354 0.991282 Li\n0.728805 0.271195 0.250000 Li\n0.289272 0.710728 0.250000 Li\n0.710728 0.289272 0.750000 Li\n0.271195 0.728805 0.750000 Li\n0.691754 0.253646 0.008718 Li\n0.253646 0.691754 0.508718 Li\n0.674065 0.677592 0.380752 Mn\n0.677592 0.674065 0.880752 Mn\n0.322408 0.325935 0.119248 Mn\n0.325935 0.322408 0.619248 Mn\n0.728919 0.928513 0.121703 P\n0.928513 0.728919 0.621703 P\n0.906268 0.664698 0.135171 P\n0.664698 0.906268 0.635171 P\n0.335302 0.093732 0.364829 P\n0.093732 0.335302 0.864829 P\n0.071487 0.271081 0.378297 P\n0.271081 0.071487 0.878297 P\n0.938371 0.902577 0.123314 O\n0.902577 0.938371 0.623314 O\n0.617491 0.846158 0.007135 O\n0.846158 0.617491 0.507135 O\n0.820155 0.577107 0.257419 O\n0.577107 0.820155 0.757419 O\n0.589043 0.789964 0.224470 O\n0.789964 0.589043 0.724470 O\n0.737549 0.538121 0.044834 O\n0.538121 0.737549 0.544834 O\n0.310757 0.878533 0.383185 O\n0.878533 0.310757 0.883185 O\n0.837509 0.186119 0.371889 O\n0.186119 0.837509 0.871889 O\n0.813881 0.162491 0.128111 O\n0.162491 0.813881 0.628111 O\n0.121467 0.689243 0.116815 O\n0.689243 0.121467 0.616815 O\n0.461879 0.262451 0.455166 O\n0.262451 0.461879 0.955166 O\n0.210036 0.410957 0.275530 O\n0.410957 0.210036 0.775530 O\n0.422893 0.179845 0.242581 O\n0.179845 0.422893 0.742581 O\n0.153842 0.382509 0.492865 O\n0.382509 0.153842 0.992865 O\n0.097423 0.061629 0.376686 O\n0.061629 0.097423 0.876686 O\n",
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"formula_full": "Li8 Mn4 P8 O28",
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{
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"structure_string": "Li4 Mn6 Te2 O16\n1.0\n-0.002901 -3.419367 4.835799\n6.287001 0.001201 -0.003215\n-0.001964 7.333434 5.185852\nLi Mn Te O\n4 6 2 16\ndirect\n0.000437 0.291796 0.131245 Li\n0.499211 0.792292 0.630897 Li\n0.999469 0.707614 0.869147 Li\n0.500715 0.208292 0.368753 Li\n0.500246 0.000064 0.999977 Mn\n0.750028 0.748909 0.251203 Mn\n0.249868 0.251130 0.748960 Mn\n0.000550 0.500131 0.499690 Mn\n0.250055 0.750854 0.248832 Mn\n0.749840 0.249067 0.751049 Mn\n0.999935 0.000175 0.499922 Te\n0.499968 0.499880 0.000110 Te\n0.000684 0.554237 0.259909 O\n0.499190 0.054261 0.759876 O\n0.999301 0.445902 0.740166 O\n0.500787 0.945756 0.240132 O\n0.228177 0.777174 0.497552 O\n0.729305 0.277915 0.997860 O\n0.770965 0.777707 0.498654 O\n0.272068 0.276578 0.998674 O\n0.998933 0.981439 0.275587 O\n0.499234 0.481192 0.775751 O\n0.000969 0.018760 0.724275 O\n0.500652 0.518462 0.224427 O\n0.229041 0.222465 0.501230 O\n0.727849 0.723100 0.001520 O\n0.771807 0.223039 0.502295 O\n0.270716 0.721810 0.002306 O\n",
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"formula_full": "Li4 Mn6 Te2 O16",
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{
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"structure_string": "K2 Se6\n1.0\n3.245083 5.653658 0.000000\n-3.245083 5.653658 0.000000\n0.000000 1.432389 7.992731\nK Se\n2 6\ndirect\n0.910418 0.875745 0.732318 K\n0.124255 0.089582 0.267682 K\n0.981417 0.643976 0.362208 Se\n0.356024 0.018583 0.637792 Se\n0.713060 0.855670 0.156412 Se\n0.144330 0.286940 0.843588 Se\n0.722509 0.414013 0.865942 Se\n0.585987 0.277491 0.134058 Se\n",
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"id": "mp-756716",
"created_at": "2022-09-04T14:48:25.975027Z",
"structure_string": "Fe6 O10 F2\n1.0\n5.526655 0.000000 0.000000\n1.630262 5.284032 0.000000\n2.263459 1.652884 6.645867\nFe O F\n6 10 2\ndirect\n0.331187 0.347150 0.159637 Fe\n0.684258 0.642020 0.332583 Fe\n0.338377 0.346651 0.670121 Fe\n0.666620 0.671167 0.835892 Fe\n0.979086 0.993662 0.496115 Fe\n0.995923 0.004753 0.008119 Fe\n0.022495 0.640654 0.671679 O\n0.770358 0.768569 0.042253 O\n0.437916 0.434525 0.372444 O\n0.227656 0.235011 0.961248 O\n0.574495 0.571618 0.622549 O\n0.891179 0.885576 0.299930 O\n0.629307 0.026760 0.676212 O\n0.983759 0.343539 0.332085 O\n0.310178 0.706700 0.991441 O\n0.694297 0.313882 0.995971 O\n0.362117 0.964809 0.334303 F\n0.100794 0.102954 0.697419 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.560856519512487,
"density_atomic": 0.09274554671346262,
"volume": 194.07939936578305,
"volume_molar": 6.493185897761112,
"formula_full": "Fe6 O10 F2",
"formula_reduced": "Fe3O5F",
"formula_anonymous": "AB3C5",
"energy": -131.44639507,
"energy_per_atom": -7.302577503888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.11639507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0327154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.758000Z",
"spacegroup": 1
},
{
"id": "mp-1227915",
"created_at": "2022-09-04T14:48:25.973669Z",
"structure_string": "Ce4 Cu22 Au2\n1.0\n5.043703 0.000000 0.000000\n0.000000 8.143809 0.000000\n0.000000 0.000000 10.272225\nCe Cu Au\n4 22 2\ndirect\n0.500000 0.240006 0.812869 Ce\n0.500000 0.740006 0.187131 Ce\n0.000000 0.759905 0.683009 Ce\n0.000000 0.259905 0.316991 Ce\n0.500000 0.684252 0.498934 Cu\n0.500000 0.184252 0.501066 Cu\n0.000000 0.314826 0.998295 Cu\n0.000000 0.814826 0.001705 Cu\n0.500000 0.945127 0.644050 Cu\n0.500000 0.445127 0.355950 Cu\n0.000000 0.059740 0.848015 Cu\n0.000000 0.559740 0.151985 Cu\n0.749599 0.064683 0.062802 Cu\n0.250401 0.564683 0.937198 Cu\n0.242749 0.934262 0.440013 Cu\n0.757251 0.434262 0.559987 Cu\n0.757251 0.934262 0.440013 Cu\n0.242749 0.434262 0.559987 Cu\n0.250401 0.064683 0.062802 Cu\n0.749599 0.564683 0.937198 Cu\n0.500000 0.590066 0.732428 Cu\n0.500000 0.090066 0.267572 Cu\n0.000000 0.404093 0.763998 Cu\n0.000000 0.904093 0.236002 Cu\n0.000000 0.644175 0.389707 Cu\n0.000000 0.144175 0.610293 Cu\n0.500000 0.359919 0.110838 Au\n0.500000 0.859919 0.889162 Au\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Au"
],
"chemical_system": "Au-Ce-Cu",
"density": 9.25806759247394,
"density_atomic": 0.06636153503790325,
"volume": 421.9311681685398,
"volume_molar": 9.07474602050778,
"formula_full": "Ce4 Cu22 Au2",
"formula_reduced": "Ce2Cu11Au",
"formula_anonymous": "AB2C11",
"energy": -125.05612548,
"energy_per_atom": -4.4662901957142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.05612548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4185918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.311000Z",
"spacegroup": 26
}
]
}