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{
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"elements": [
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"volume": 3451.331474746893,
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"formula_full": "La40 Ti22 S88 O12",
"formula_reduced": "La20Ti11(S22O3)2",
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"energy": -1182.37938792,
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"updated_at": "2021-11-28T01:34:59.517000Z",
"spacegroup": 59
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{
"id": "mp-652550",
"created_at": "2022-09-04T14:46:06.955912Z",
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"density": 7.9997636668045935,
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"volume": 3484.3538551125575,
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"formula_full": "Er90 Si54 C18",
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"formula_anonymous": "AB3C5",
"energy": -961.34711529,
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"updated_at": "2021-11-28T01:37:24.205000Z",
"spacegroup": 164
},
{
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{
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{
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{
"id": "mp-707302",
"created_at": "2022-09-04T14:46:39.999127Z",
"structure_string": "Rb10 Al24 Cd7 Si24 O96\n1.0\n-17.822167 0.000000 0.000000\n-8.903820 -15.443424 0.000000\n-8.900810 -5.130481 14.581096\nRb Al Cd Si O\n10 24 7 24 96\ndirect\n0.740855 0.740701 0.272966 Rb\n0.589748 0.154733 0.588880 Rb\n0.156126 0.590716 0.587706 Rb\n0.591413 0.591396 0.157641 Rb\n0.250527 0.750504 0.250760 Rb\n0.750522 0.250303 0.251023 Rb\n0.160791 0.161682 0.587510 Rb\n0.590471 0.155229 0.163545 Rb\n0.155217 0.589455 0.163632 Rb\n0.249385 0.249552 0.250329 Rb\n0.607418 0.787973 0.963895 Al\n0.964903 0.608014 0.788560 Al\n0.788696 0.963321 0.607223 Al\n0.789036 0.138616 0.968962 Al\n0.139056 0.968809 0.789045 Al\n0.139120 0.602095 0.969526 Al\n0.214295 0.398197 0.860795 Al\n0.601883 0.137908 0.789035 Al\n0.970068 0.137272 0.602449 Al\n0.398902 0.027041 0.859341 Al\n0.139439 0.789582 0.601597 Al\n0.966543 0.789708 0.137191 Al\n0.026412 0.216146 0.860133 Al\n0.860023 0.215227 0.396169 Al\n0.605333 0.966163 0.138590 Al\n0.029413 0.857999 0.396839 Al\n0.396489 0.859706 0.214171 Al\n0.789236 0.604992 0.138793 Al\n0.858681 0.396919 0.030432 Al\n0.858254 0.029945 0.216103 Al\n0.215552 0.859541 0.029602 Al\n0.215858 0.028910 0.395427 Al\n0.029829 0.396291 0.214741 Al\n0.395870 0.214157 0.029738 Al\n0.998182 0.998961 0.007497 Cd\n0.994078 0.502012 0.002776 Cd\n0.502366 0.992746 0.002486 Cd\n0.999501 0.998833 0.494532 Cd\n0.167502 0.775458 0.777094 Cd\n0.779218 0.156762 0.780108 Cd\n0.215201 0.216080 0.854137 Cd\n0.789328 0.604158 0.963830 Si\n0.604900 0.964180 0.789205 Si\n0.964819 0.789135 0.604449 Si\n0.141920 0.788796 0.964861 Si\n0.966366 0.138583 0.789237 Si\n0.603603 0.140843 0.965999 Si\n0.140967 0.604691 0.788059 Si\n0.397004 0.210873 0.856467 Si\n0.142754 0.965751 0.603392 Si\n0.035365 0.399207 0.855266 Si\n0.788717 0.140162 0.603987 Si\n0.789721 0.964849 0.141256 Si\n0.210149 0.036462 0.856727 Si\n0.210911 0.854879 0.397631 Si\n0.964910 0.603827 0.141237 Si\n0.852996 0.036676 0.399845 Si\n0.603981 0.788856 0.141817 Si\n0.854337 0.398743 0.210919 Si\n0.399541 0.854122 0.036210 Si\n0.036997 0.853747 0.210370 Si\n0.855247 0.210328 0.036798 Si\n0.037398 0.210204 0.398059 Si\n0.399227 0.036964 0.210067 Si\n0.210221 0.397713 0.036888 Si\n0.686995 0.678541 0.983612 O\n0.410392 0.958417 0.969274 O\n0.971012 0.409079 0.958146 O\n0.777056 0.504911 0.001494 O\n0.632611 0.858573 0.851256 O\n0.852743 0.632115 0.858188 O\n0.505379 0.006481 0.774552 O\n0.958196 0.160532 0.969028 O\n0.160544 0.970965 0.957959 O\n0.679238 0.986338 0.687383 O\n0.987327 0.686754 0.678887 O\n0.217831 0.780709 0.995147 O\n0.858752 0.851018 0.633854 O\n0.155056 0.687703 0.975261 O\n0.682138 0.153653 0.975337 O\n0.000236 0.213350 0.779045 O\n0.003794 0.775417 0.505845 O\n0.957177 0.969027 0.409701 O\n0.506058 0.217757 0.996227 O\n0.854706 0.153042 0.849045 O\n0.157258 0.849075 0.852215 O\n0.979454 0.150076 0.687961 O\n0.160138 0.412670 0.969682 O\n0.157063 0.639408 0.849686 O\n0.640010 0.154620 0.854357 O\n0.410463 0.161111 0.957694 O\n0.154226 0.978412 0.680968 O\n0.318240 0.310309 0.844222 O\n0.036499 0.599080 0.840627 O\n0.594061 0.026797 0.843023 O\n0.850975 0.152418 0.641918 O\n0.157753 0.853903 0.640538 O\n0.216312 0.506060 0.777832 O\n0.495186 0.214493 0.775332 O\n0.968969 0.957519 0.163308 O\n0.776167 0.002977 0.214869 O\n0.218222 0.998196 0.505934 O\n0.156671 0.683092 0.687996 O\n0.688042 0.155397 0.682788 O\n0.146211 0.357888 0.849531 O\n0.356948 0.147010 0.849987 O\n0.017878 0.497860 0.775063 O\n0.841069 0.035788 0.597450 O\n0.027348 0.842544 0.595091 O\n0.028285 0.320222 0.841515 O\n0.309688 0.028243 0.843573 O\n0.851164 0.857025 0.157342 O\n0.779621 0.217852 0.506910 O\n0.218536 0.775554 0.496933 O\n0.145712 0.146656 0.849882 O\n0.687521 0.981590 0.150537 O\n0.981967 0.680248 0.149988 O\n0.969725 0.161621 0.412319 O\n0.161889 0.957520 0.411649 O\n0.004026 0.505793 0.214708 O\n0.633447 0.851428 0.158171 O\n0.857021 0.633472 0.158690 O\n0.311938 0.842369 0.321065 O\n0.841393 0.322093 0.312317 O\n0.774015 0.011948 0.499655 O\n0.211988 0.016256 0.776075 O\n0.025106 0.034012 0.842227 O\n0.505209 0.776914 0.216496 O\n0.775039 0.498131 0.216043 O\n0.845296 0.142951 0.368549 O\n0.144208 0.845942 0.367159 O\n0.411119 0.969918 0.162186 O\n0.957925 0.410496 0.162652 O\n0.679906 0.686612 0.156226 O\n0.838725 0.026710 0.322918 O\n0.597536 0.839625 0.036017 O\n0.365720 0.847381 0.142331 O\n0.846880 0.365683 0.144880 O\n0.841302 0.595358 0.026894 O\n0.026077 0.839374 0.311697 O\n0.846538 0.144318 0.142454 O\n0.143270 0.845730 0.143480 O\n0.498752 0.775571 0.010309 O\n0.037217 0.023470 0.598438 O\n0.011418 0.215520 0.498375 O\n0.012893 0.775125 0.212264 O\n0.322299 0.843508 0.022851 O\n0.845608 0.310832 0.022771 O\n0.143751 0.143682 0.368643 O\n0.776972 0.216889 0.008371 O\n0.026671 0.311274 0.321573 O\n0.322675 0.026240 0.311466 O\n0.842168 0.026187 0.035147 O\n0.036512 0.841623 0.022649 O\n0.499074 0.013134 0.214215 O\n0.145009 0.366329 0.142990 O\n0.367407 0.143657 0.144188 O\n0.217656 0.497020 0.009565 O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.8615773276831362,
"density_atomic": 0.04011729136528531,
"volume": 4013.2320633022127,
"volume_molar": 15.01133440232991,
"formula_full": "Rb10 Al24 Cd7 Si24 O96",
"formula_reduced": "Rb10Al24Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1203.91713932,
"energy_per_atom": -7.477746206956521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.96513932,
"band_gap": 2.2832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.335000Z",
"spacegroup": 1
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 O\n0.499833 0.783156 0.504850 O\n0.122873 0.022946 0.156283 O\n0.007122 0.505921 0.786770 O\n0.792915 0.147438 0.638353 O\n0.290515 0.777891 0.790005 O\n0.492453 0.847068 0.636687 O\n0.867530 0.408821 0.838399 O\n0.429345 0.958959 0.838592 O\n0.163850 0.678881 0.849632 O\n0.658626 0.846440 0.680229 O\n0.492138 0.846799 0.854513 O\n0.120537 0.598001 0.965046 O\n0.376647 0.843967 0.977230 O\n0.007386 0.360389 0.853868 O\n0.846670 0.022724 0.687981 O\n0.007020 0.145113 0.853804 O\n0.209050 0.496208 0.986050 O\n0.708837 0.847446 0.856321 O\n0.378649 0.034525 0.401819 O\n0.013194 0.013716 0.789607 O\n0.290768 0.014416 0.503496 O\n0.134126 0.321529 0.978000 O\n0.667884 0.845362 0.980679 O\n0.492511 0.146612 0.638529 O\n0.777461 0.778986 0.990943 O\n0.365243 0.022565 0.677993 O\n0.666361 0.323672 0.687583 O\n0.943523 0.843790 0.966982 O\n0.132982 0.032370 0.976803 O\n0.776393 0.499263 0.788404 O\n0.707263 0.361728 0.852373 O\n0.494242 0.146968 0.855026 O\n0.490053 0.212952 0.987458 O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Al",
"Tl",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Si-Tl",
"density": 2.358730911117441,
"density_atomic": 0.040204589926485686,
"volume": 4004.5178994336065,
"volume_molar": 14.97873942007994,
"formula_full": "Al24 Tl10 Cd7 Si24 O96",
"formula_reduced": "Al24Tl10Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1201.52263571,
"energy_per_atom": -7.462873513726708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1135.57063571,
"band_gap": 2.6653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.822000Z",
"spacegroup": 1
},
{
"id": "mp-1196318",
"created_at": "2022-09-04T14:46:34.760917Z",
"structure_string": "Cs8 Li12 B12 P24 Pb8 O96\n1.0\n12.954850 0.000000 0.000000\n0.000000 12.954850 0.000000\n0.000000 0.000000 12.954850\nCs Li B P Pb O\n8 12 12 24 8 96\ndirect\n0.648664 0.351336 0.851336 Cs\n0.148664 0.148664 0.148664 Cs\n0.851336 0.648664 0.351336 Cs\n0.351336 0.851336 0.648664 Cs\n0.651902 0.848098 0.151902 Cs\n0.848098 0.151902 0.651902 Cs\n0.348098 0.348098 0.348098 Cs\n0.151902 0.651902 0.848098 Cs\n0.696146 0.561909 0.099786 Li\n0.900214 0.196146 0.938091 Li\n0.061909 0.400214 0.303854 Li\n0.196146 0.938091 0.900214 Li\n0.400214 0.303854 0.061909 Li\n0.561909 0.099786 0.696146 Li\n0.303854 0.061909 0.400214 Li\n0.099786 0.696146 0.561909 Li\n0.938091 0.900214 0.196146 Li\n0.803854 0.438091 0.599786 Li\n0.599786 0.803854 0.438091 Li\n0.438091 0.599786 0.803854 Li\n0.646681 0.132054 0.118469 B\n0.881531 0.146681 0.367946 B\n0.632054 0.381531 0.353319 B\n0.146681 0.367946 0.881531 B\n0.381531 0.353319 0.632054 B\n0.132054 0.118469 0.646681 B\n0.353319 0.632054 0.381531 B\n0.118469 0.646681 0.132054 B\n0.367946 0.881531 0.146681 B\n0.853319 0.867946 0.618469 B\n0.618469 0.853319 0.867946 B\n0.867946 0.618469 0.853319 B\n0.946063 0.414498 0.816698 P\n0.183302 0.446063 0.085502 P\n0.914498 0.683302 0.053937 P\n0.446063 0.085502 0.183302 P\n0.683302 0.053937 0.914498 P\n0.414498 0.816698 0.946063 P\n0.053937 0.914498 0.683302 P\n0.816698 0.946063 0.414498 P\n0.085502 0.183302 0.446063 P\n0.553937 0.585502 0.316698 P\n0.316698 0.553937 0.585502 P\n0.585502 0.316698 0.553937 P\n0.621585 0.346208 0.137578 P\n0.862422 0.121585 0.153792 P\n0.846208 0.362422 0.378415 P\n0.121585 0.153792 0.862422 P\n0.362422 0.378415 0.846208 P\n0.346208 0.137578 0.621585 P\n0.378415 0.846208 0.362422 P\n0.137578 0.621585 0.346208 P\n0.153792 0.862422 0.121585 P\n0.878415 0.653792 0.637578 P\n0.637578 0.878415 0.653792 P\n0.653792 0.637578 0.878415 P\n0.596179 0.596179 0.596179 Pb\n0.403821 0.096179 0.903821 Pb\n0.096179 0.903821 0.403821 Pb\n0.903821 0.403821 0.096179 Pb\n0.440016 0.559984 0.059984 Pb\n0.940016 0.940016 0.940016 Pb\n0.059984 0.440016 0.559984 Pb\n0.559984 0.059984 0.440016 Pb\n0.596947 0.597243 0.207744 O\n0.792256 0.096947 0.902757 O\n0.097243 0.292256 0.403053 O\n0.096947 0.902757 0.792256 O\n0.292256 0.403053 0.097243 O\n0.597243 0.207744 0.596947 O\n0.403053 0.097243 0.292256 O\n0.207744 0.596947 0.597243 O\n0.902757 0.792256 0.096947 O\n0.903053 0.402757 0.707744 O\n0.707744 0.903053 0.402757 O\n0.402757 0.707744 0.903053 O\n0.067044 0.400460 0.806732 O\n0.193268 0.567044 0.099540 O\n0.900460 0.693268 0.932956 O\n0.567044 0.099540 0.193268 O\n0.693268 0.932956 0.900460 O\n0.400460 0.806732 0.067044 O\n0.932956 0.900460 0.693268 O\n0.806732 0.067044 0.400460 O\n0.099540 0.193268 0.567044 O\n0.432956 0.599540 0.306732 O\n0.306732 0.432956 0.599540 O\n0.599540 0.306732 0.432956 O\n0.713830 0.413594 0.106290 O\n0.893710 0.213830 0.086406 O\n0.913594 0.393710 0.286170 O\n0.213830 0.086406 0.893710 O\n0.393710 0.286170 0.913594 O\n0.413594 0.106290 0.713830 O\n0.286170 0.913594 0.393710 O\n0.106290 0.713830 0.413594 O\n0.086406 0.893710 0.213830 O\n0.786170 0.586406 0.606290 O\n0.606290 0.786170 0.586406 O\n0.586406 0.606290 0.786170 O\n0.936907 0.528339 0.859874 O\n0.140126 0.436907 0.971661 O\n0.028339 0.640126 0.063093 O\n0.436907 0.971661 0.140126 O\n0.640126 0.063093 0.028339 O\n0.528339 0.859874 0.936907 O\n0.063093 0.028339 0.640126 O\n0.859874 0.936907 0.528339 O\n0.971661 0.140126 0.436907 O\n0.563093 0.471661 0.359874 O\n0.359874 0.563093 0.471661 O\n0.471661 0.359874 0.563093 O\n0.898218 0.340535 0.895347 O\n0.104653 0.398218 0.159465 O\n0.840535 0.604653 0.101782 O\n0.398218 0.159465 0.104653 O\n0.604653 0.101782 0.840535 O\n0.340535 0.895347 0.898218 O\n0.101782 0.840535 0.604653 O\n0.895347 0.898218 0.340535 O\n0.159465 0.104653 0.398218 O\n0.601782 0.659465 0.395347 O\n0.395347 0.601782 0.659465 O\n0.659465 0.395347 0.601782 O\n0.633123 0.238885 0.081966 O\n0.918034 0.133123 0.261115 O\n0.738885 0.418034 0.366877 O\n0.133123 0.261115 0.918034 O\n0.418034 0.366877 0.738885 O\n0.238885 0.081966 0.633123 O\n0.366877 0.738885 0.418034 O\n0.081966 0.633123 0.238885 O\n0.261115 0.918034 0.133123 O\n0.866877 0.761115 0.581966 O\n0.581966 0.866877 0.761115 O\n0.761115 0.581966 0.866877 O\n0.618471 0.323674 0.255847 O\n0.744153 0.118471 0.176326 O\n0.823674 0.244153 0.381529 O\n0.118471 0.176326 0.744153 O\n0.244153 0.381529 0.823674 O\n0.323674 0.255847 0.618471 O\n0.381529 0.823674 0.244153 O\n0.255847 0.618471 0.323674 O\n0.176326 0.744153 0.118471 O\n0.881529 0.676326 0.755847 O\n0.755847 0.881529 0.676326 O\n0.676326 0.755847 0.881529 O\n0.518624 0.392063 0.100780 O\n0.899220 0.018624 0.107937 O\n0.892063 0.399220 0.481376 O\n0.018624 0.107937 0.899220 O\n0.399220 0.481376 0.892063 O\n0.392063 0.100780 0.518624 O\n0.481376 0.892063 0.399220 O\n0.100780 0.518624 0.392063 O\n0.107937 0.899220 0.018624 O\n0.981376 0.607937 0.600780 O\n0.600780 0.981376 0.607937 O\n0.607937 0.600780 0.981376 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Cs",
"Li",
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-Cs-Li-O-P-Pb",
"density": 3.981572945844778,
"density_atomic": 0.07359068005272135,
"volume": 2174.1883603382093,
"volume_molar": 8.183292715443935,
"formula_full": "Cs8 Li12 B12 P24 Pb8 O96",
"formula_reduced": "Cs2Li3B3P6(PbO12)2",
"formula_anonymous": "A2B2C3D3E6F24",
"energy": -1175.08617637,
"energy_per_atom": -7.3442886023125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1109.13417637,
"band_gap": 5.0959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8746443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 198
}
]
}