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{
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{
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0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 0.839096 Br\n0.165418 0.173679 0.839096 Br\n0.559380 0.937467 0.369876 O\n0.810496 0.432409 0.369876 O\n0.310496 0.437467 0.369876 O\n0.059380 0.932409 0.369876 O\n0.432409 0.559380 0.369876 O\n0.937467 0.810496 0.369876 O\n0.932409 0.310496 0.369876 O\n0.437467 0.059380 0.369876 O\n0.440620 0.062533 0.630124 O\n0.189504 0.567591 0.630124 O\n0.689504 0.562533 0.630124 O\n0.940620 0.067591 0.630124 O\n0.567591 0.440620 0.630124 O\n0.062533 0.189504 0.630124 O\n0.067591 0.689504 0.630124 O\n0.562533 0.940620 0.630124 O\n0.669869 0.824895 0.402989 O\n0.733120 0.578094 0.402989 O\n0.233120 0.324895 0.402989 O\n0.169869 0.078094 0.402989 O\n0.578094 0.669869 0.402989 O\n0.824895 0.733120 0.402989 O\n0.078094 0.233120 0.402989 O\n0.324895 0.169869 0.402989 O\n0.330131 0.175105 0.597011 O\n0.266880 0.421906 0.597011 O\n0.766880 0.675105 0.597011 O\n0.830131 0.921906 0.597011 O\n0.421906 0.330131 0.597011 O\n0.175105 0.266880 0.597011 O\n0.921906 0.766880 0.597011 O\n0.675105 0.830131 0.597011 O\n0.812566 0.182047 0.632114 O\n0.819547 0.450066 0.632114 O\n0.319547 0.682047 0.632114 O\n0.312566 0.950066 0.632114 O\n0.450066 0.812566 0.632114 O\n0.182047 0.819547 0.632114 O\n0.950066 0.319547 0.632114 O\n0.682047 0.312566 0.632114 O\n0.187434 0.817953 0.367886 O\n0.180453 0.549934 0.367886 O\n0.680453 0.317953 0.367886 O\n0.687434 0.049934 0.367886 O\n0.549934 0.187434 0.367886 O\n0.817953 0.180453 0.367886 O\n0.049934 0.680453 0.367886 O\n0.317953 0.687434 0.367886 O\n0.486862 0.821161 0.402022 O\n0.915160 0.580862 0.402022 O\n0.415160 0.321161 0.402022 O\n0.986862 0.080862 0.402022 O\n0.580862 0.486862 0.402022 O\n0.821161 0.915160 0.402022 O\n0.080862 0.415160 0.402022 O\n0.321161 0.986862 0.402022 O\n0.513138 0.178839 0.597978 O\n0.084840 0.419138 0.597978 O\n0.584840 0.678839 0.597978 O\n0.013138 0.919138 0.597978 O\n0.419138 0.513138 0.597978 O\n0.178839 0.084840 0.597978 O\n0.919138 0.584840 0.597978 O\n0.678839 0.013138 0.597978 O\n0.621452 0.121452 0.522583 O\n0.901132 0.401132 0.522583 O\n0.401132 0.621452 0.522583 O\n0.121452 0.901132 0.522583 O\n0.378548 0.878548 0.477417 O\n0.098868 0.598868 0.477417 O\n0.598868 0.378548 0.477417 O\n0.878548 0.098868 0.477417 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
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"Nd",
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"Br",
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],
"chemical_system": "Br-Nd-O-Rb-Te",
"density": 5.166410963223149,
"density_atomic": 0.04579872276353485,
"volume": 3580.8858872932924,
"volume_molar": 13.14914564559616,
"formula_full": "Rb14 Nd22 Te24 Br32 O72",
"formula_reduced": "Rb7Nd11Te12(Br4O9)4",
"formula_anonymous": "A7B11C12D16E36",
"energy": -994.5970351,
"energy_per_atom": -6.064616067682927,
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"formation_energy": null,
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"band_gap": 3.1181,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.715000Z",
"spacegroup": 140
},
{
"id": "mp-1210344",
"created_at": "2022-09-04T14:43:14.841811Z",
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"elements": [
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],
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"density": 2.2162517266495603,
"density_atomic": 0.09920747017921468,
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"volume_molar": 6.070249295865748,
"formula_full": "Sm4 H52 C32 N24 O52",
"formula_reduced": "SmH13C8N6O13",
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"energy": -1131.94872887,
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"total_magnetization": 4.5e-06,
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"updated_at": "2021-11-28T01:36:10.503000Z",
"spacegroup": 14
},
{
"id": "mp-686427",
"created_at": "2022-09-04T14:42:38.892073Z",
"structure_string": "Pu2 Si12 H108 C36 N6\n1.0\n8.196279 -14.196371 0.000000\n8.196279 14.196371 0.000000\n0.000000 0.000000 9.472044\nPu Si H C N\n2 12 108 36 6\ndirect\n0.333333 0.666667 0.303383 Pu\n0.666667 0.333333 0.803383 Pu\n0.170185 0.713904 0.119843 Si\n0.284430 0.830753 0.378196 Si\n0.169247 0.453677 0.378196 Si\n0.286096 0.456281 0.119843 Si\n0.543719 0.829815 0.119843 Si\n0.546323 0.715570 0.378196 Si\n0.456281 0.286096 0.619843 Si\n0.453677 0.169247 0.878196 Si\n0.715570 0.546323 0.878196 Si\n0.829815 0.543719 0.619843 Si\n0.713904 0.170185 0.619843 Si\n0.830753 0.284430 0.878196 Si\n0.007544 0.627874 0.619705 H\n0.035659 0.691637 0.272480 H\n0.136435 0.838592 0.428678 H\n0.120450 0.782299 0.931227 H\n0.162105 0.862977 0.073674 H\n0.038475 0.584967 0.261274 H\n0.144027 0.757152 0.543902 H\n0.217204 0.880298 0.570944 H\n0.243483 0.856088 0.956943 H\n0.008890 0.380295 0.879881 H\n0.038641 0.453611 0.239008 H\n0.124262 0.620451 0.905561 H\n0.308990 0.965582 0.227017 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H\n0.613125 0.855973 0.543902 H\n0.344022 0.308363 0.772480 H\n0.661849 0.879550 0.931227 H\n0.297842 0.161408 0.928678 H\n0.338151 0.217701 0.431227 H\n0.612605 0.756517 0.956943 H\n0.299128 0.137023 0.573674 H\n0.453508 0.415033 0.761274 H\n0.546389 0.585031 0.239008 H\n0.702158 0.863565 0.428678 H\n0.386875 0.242848 0.043902 H\n0.663094 0.782796 0.570944 H\n0.700872 0.837895 0.073674 H\n0.336906 0.119702 0.070944 H\n0.656592 0.691010 0.227017 H\n0.387395 0.143912 0.456943 H\n0.619705 0.628594 0.879881 H\n0.628594 0.619705 0.379881 H\n0.585031 0.546389 0.739008 H\n0.503810 0.379549 0.405561 H\n0.343408 0.034418 0.727017 H\n0.691010 0.656592 0.727017 H\n0.622893 0.497159 0.091252 H\n0.569028 0.397349 0.981994 H\n0.380295 0.008890 0.379881 H\n0.602580 0.429706 0.520519 H\n0.573861 0.325558 0.423395 H\n0.453611 0.038641 0.739008 H\n0.502841 0.125734 0.091252 H\n0.574274 0.248341 0.079404 H\n0.674066 0.425726 0.079404 H\n0.782796 0.663094 0.070944 H\n0.756517 0.612605 0.456943 H\n0.570294 0.172875 0.520519 H\n0.837895 0.700872 0.573674 H\n0.863565 0.702158 0.928678 H\n0.602651 0.171679 0.981994 H\n0.855973 0.613125 0.043902 H\n0.879550 0.661849 0.431227 H\n0.751697 0.426139 0.423395 H\n0.674442 0.248303 0.423395 H\n0.620451 0.124262 0.405561 H\n0.584967 0.038475 0.761274 H\n0.751659 0.325934 0.079404 H\n0.828321 0.430972 0.981994 H\n0.627874 0.007544 0.119705 H\n0.827125 0.397420 0.520519 H\n0.875738 0.496190 0.405561 H\n0.964341 0.655978 0.772480 H\n0.691637 0.035659 0.772480 H\n0.874266 0.377107 0.091252 H\n0.961525 0.546492 0.761274 H\n0.992456 0.620330 0.119705 H\n0.757152 0.144027 0.043902 H\n0.782299 0.120450 0.431227 H\n0.856088 0.243483 0.456943 H\n0.961359 0.414969 0.739008 H\n0.838592 0.136435 0.928678 H\n0.880298 0.217204 0.070944 H\n0.862977 0.162105 0.573674 H\n0.965582 0.308990 0.727017 H\n0.991110 0.371406 0.379881 H\n0.048251 0.646414 0.200568 C\n0.175942 0.814432 0.012522 C\n0.185437 0.825066 0.489080 C\n0.047227 0.401085 0.299535 C\n0.181437 0.637045 0.981343 C\n0.353858 0.952773 0.299535 C\n0.183149 0.545034 0.516474 C\n0.361886 0.816851 0.516474 C\n0.174934 0.360371 0.489080 C\n0.185568 0.361510 0.012522 C\n0.455608 0.818563 0.981343 C\n0.362955 0.544392 0.981343 C\n0.598162 0.951749 0.200568 C\n0.454966 0.638114 0.516474 C\n0.353586 0.401838 0.200568 C\n0.401838 0.353586 0.700568 C\n0.638490 0.824058 0.012522 C\n0.639629 0.814563 0.489080 C\n0.361510 0.185568 0.512522 C\n0.360371 0.174934 0.989080 C\n0.598915 0.646142 0.299535 C\n0.646142 0.598915 0.799535 C\n0.544392 0.362955 0.481343 C\n0.401085 0.047227 0.799535 C\n0.638114 0.454966 0.016474 C\n0.545034 0.183149 0.016474 C\n0.814563 0.639629 0.989080 C\n0.824058 0.638490 0.512522 C\n0.637045 0.181437 0.481343 C\n0.818563 0.455608 0.481343 C\n0.646414 0.048251 0.700568 C\n0.816851 0.361886 0.016474 C\n0.951749 0.598162 0.700568 C\n0.814432 0.175942 0.512522 C\n0.825066 0.185437 0.989080 C\n0.952773 0.353858 0.799535 C\n0.254293 0.744534 0.250987 N\n0.255466 0.509759 0.250987 N\n0.490241 0.745707 0.250987 N\n0.509759 0.255466 0.750987 N\n0.745707 0.490241 0.750987 N\n0.744534 0.254293 0.750987 N\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Pu",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Pu-Si",
"density": 1.0925513031037617,
"density_atomic": 0.07440053729257252,
"volume": 2204.285156639215,
"volume_molar": 8.094216761256098,
"formula_full": "Pu2 Si12 H108 C36 N6",
"formula_reduced": "PuSi6H54(C6N)3",
"formula_anonymous": "AB3C6D18E54",
"energy": -886.3210871,
"energy_per_atom": -5.404396872560976,
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"formation_energy": null,
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"energy_uncorrected": -884.1550871,
"band_gap": 3.5219,
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"total_magnetization": 9.9867064,
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"updated_at": "2021-11-28T01:35:52.245000Z",
"spacegroup": 159
},
{
"id": "mp-1256333",
"created_at": "2022-09-04T14:48:27.223320Z",
"structure_string": "Al20 Cu12 Si24 O84 F24\n1.0\n14.570602 0.000201 -0.000101\n0.000156 8.924857 -0.000015\n-0.000084 -0.000029 14.059321\nAl Cu Si O F\n20 12 24 84 24\ndirect\n0.197269 0.379391 0.952974 Al\n0.532428 0.365890 0.952562 Al\n0.863685 0.372985 0.952804 Al\n0.300891 0.865936 0.547444 Al\n0.636052 0.879384 0.547037 Al\n0.969641 0.872980 0.547201 Al\n0.037267 0.143085 0.453384 Al\n0.360961 0.140261 0.455692 Al\n0.296053 0.856906 0.953399 Al\n0.972379 0.859754 0.955685 Al\n0.472382 0.640249 0.044301 Al\n0.796063 0.643128 0.046594 Al\n0.136067 0.620616 0.452973 Al\n0.469653 0.627017 0.452814 Al\n0.800906 0.634102 0.452554 Al\n0.032430 0.134086 0.047441 Al\n0.363684 0.127016 0.047209 Al\n0.697284 0.120609 0.047033 Al\n0.537282 0.356868 0.546616 Al\n0.860952 0.359749 0.544293 Al\n0.285267 0.842621 0.748959 Cu\n0.616135 0.845046 0.752407 Cu\n0.953492 0.850066 0.750882 Cu\n0.116198 0.654905 0.247610 Cu\n0.453488 0.649850 0.249132 Cu\n0.785312 0.657426 0.251034 Cu\n0.217137 0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 0.249622 O\n0.172435 0.763543 0.348017 O\n0.504306 0.757146 0.350586 O\n0.844306 0.761290 0.352072 O\n0.009394 0.738330 0.850108 O\n0.343076 0.736445 0.849951 O\n0.675664 0.738297 0.845191 O\n0.329060 0.257169 0.149428 O\n0.660926 0.263571 0.151987 O\n0.989048 0.261272 0.147934 O\n0.096918 0.038647 0.349877 O\n0.425264 0.036663 0.354178 O\n0.763222 0.022057 0.340349 O\n0.062032 0.546500 0.350157 O\n0.403643 0.534662 0.350652 O\n0.733854 0.542367 0.352364 O\n0.233824 0.957706 0.647631 O\n0.561997 0.953474 0.649860 O\n0.903607 0.965338 0.649363 O\n0.070132 0.522037 0.159639 O\n0.408092 0.536682 0.145819 O\n0.736414 0.538698 0.150088 O\n0.099490 0.042331 0.147633 O\n0.429725 0.034645 0.149363 O\n0.771330 0.046509 0.149847 O\n0.157614 0.238387 0.654782 O\n0.490207 0.236427 0.650045 O\n0.823934 0.238336 0.649873 O\n0.323957 0.261679 0.350118 O\n0.657664 0.261691 0.345190 O\n0.990242 0.263546 0.349934 O\n0.263099 0.985793 0.442290 O\n0.580062 0.974792 0.450810 O\n0.932626 0.992665 0.441586 O\n0.068378 0.014305 0.560006 O\n0.399755 0.007289 0.558876 O\n0.735856 0.992498 0.570326 O\n0.271303 0.453494 0.850154 O\n0.599496 0.457610 0.852380 O\n0.929700 0.465343 0.850639 O\n0.264939 0.985707 0.060016 O\n0.597484 0.007494 0.070325 O\n0.933566 0.992725 0.058866 O\n0.097462 0.492508 0.929693 O\n0.433556 0.507267 0.941121 O\n0.764934 0.514299 0.939993 O\n0.246793 0.990541 0.250630 O\n0.575698 0.981453 0.256220 O\n0.920873 0.979133 0.250371 O\n0.253268 0.474786 0.049199 O\n0.570236 0.485772 0.057699 O\n0.900714 0.492656 0.058411 O\n0.235877 0.507508 0.429697 O\n0.568415 0.485689 0.440005 O\n0.899780 0.492725 0.441120 O\n0.080072 0.525211 0.549194 O\n0.432625 0.507346 0.558420 O\n0.763099 0.514218 0.557697 O\n0.075667 0.518494 0.743787 O\n0.420841 0.520853 0.749625 O\n0.746781 0.509402 0.749364 O\n0.263188 0.478005 0.659636 O\n0.596924 0.461308 0.650102 O\n0.925251 0.463315 0.645811 O\n0.070218 0.014237 0.942285 O\n0.400686 0.007323 0.941590 O\n0.753275 0.025214 0.950804 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F\n0.038385 0.766377 0.465937 F\n0.369879 0.750741 0.469604 F\n0.702020 0.754644 0.469137 F\n0.294949 0.233626 0.965939 F\n0.631315 0.245347 0.969142 F\n0.963459 0.249281 0.969593 F\n",
"nsites": 164,
"nelements": 5,
"elements": [
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"Cu",
"Si",
"O",
"F"
],
"chemical_system": "Al-Cu-F-O-Si",
"density": 3.429689248966099,
"density_atomic": 0.08970171360775421,
"volume": 1828.2816838609772,
"volume_molar": 6.713518078744284,
"formula_full": "Al20 Cu12 Si24 O84 F24",
"formula_reduced": "Al5Cu3Si6(O7F2)3",
"formula_anonymous": "A3B5C6D6E21",
"energy": -1185.40068772,
"energy_per_atom": -7.228052973902439,
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"energy_uncorrected": -1116.60468772,
"band_gap": 0.1764000000000001,
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"is_magnetic": false,
"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:39:40.998000Z",
"spacegroup": 19
},
{
"id": "mp-680306",
"created_at": "2022-09-04T14:39:35.380177Z",
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0.704049 0.242495 Rb\n0.901285 0.790960 0.144582 Rb\n0.863332 0.425976 0.784659 Rb\n0.552093 0.180536 0.115614 Rb\n0.969396 0.822064 0.371451 Rb\n0.516225 0.050400 0.608185 Rb\n0.052093 0.319464 0.384386 Rb\n0.488963 0.205512 0.241866 Rb\n0.867700 0.356559 0.027756 Rb\n0.367700 0.143441 0.472244 Rb\n0.944976 0.947480 0.890148 Rb\n0.530604 0.322064 0.871451 Rb\n0.638552 0.200560 0.360689 Rb\n0.983775 0.550400 0.108185 Rb\n0.483775 0.949600 0.391815 Rb\n0.009756 0.008245 0.433641 Rb\n0.053562 0.795951 0.257505 Rb\n0.555024 0.447480 0.390148 Rb\n0.511037 0.794488 0.758134 Rb\n0.138552 0.299440 0.139311 Rb\n0.055024 0.052520 0.109852 Rb\n0.990244 0.991755 0.566359 Rb\n0.636668 0.925976 0.284659 Rb\n0.016225 0.449600 0.891815 Rb\n0.446438 0.295951 0.757505 Rb\n0.988963 0.294488 0.258134 Rb\n0.542642 0.949001 0.066124 Rb\n0.957358 0.449001 0.566124 Rb\n0.447907 0.819464 0.884386 Rb\n0.104623 0.935393 0.675840 Si\n0.816366 0.474478 0.301345 Si\n0.762238 0.854308 0.654044 Si\n0.706881 0.145650 0.840559 Si\n0.395377 0.435393 0.175840 Si\n0.270845 0.154203 0.020171 Si\n0.293119 0.854350 0.159441 Si\n0.237762 0.145692 0.345956 Si\n0.227506 0.985571 0.298214 Si\n0.895377 0.064607 0.324160 Si\n0.737762 0.354308 0.154044 Si\n0.641133 0.939722 0.173675 Si\n0.514343 0.247882 0.992515 Si\n0.772494 0.014429 0.701786 Si\n0.485657 0.752118 0.007485 Si\n0.789052 0.180521 0.476340 Si\n0.210948 0.819479 0.523660 Si\n0.710948 0.680521 0.976340 Si\n0.262238 0.645692 0.845956 Si\n0.255914 0.772445 0.457464 Si\n0.858867 0.439722 0.673675 Si\n0.727506 0.514429 0.201786 Si\n0.770845 0.345797 0.479829 Si\n0.604623 0.564607 0.824160 Si\n0.183634 0.525522 0.698655 Si\n0.141133 0.560278 0.326325 Si\n0.744086 0.227555 0.542536 Si\n0.229155 0.654203 0.520171 Si\n0.206881 0.354350 0.659441 Si\n0.985657 0.747882 0.492515 Si\n0.729155 0.845797 0.979829 Si\n0.014343 0.252118 0.507485 Si\n0.755914 0.727555 0.042536 Si\n0.289052 0.319479 0.023660 Si\n0.793119 0.645650 0.340559 Si\n0.316366 0.025522 0.198655 Si\n0.272494 0.485571 0.798214 Si\n0.358867 0.060278 0.826325 Si\n0.244086 0.272445 0.957464 Si\n0.683634 0.974478 0.801345 Si\n0.706594 0.885749 0.605750 O\n0.247298 0.622021 0.671373 O\n0.004111 0.636805 0.339812 O\n0.723248 0.980934 0.751487 O\n0.520739 0.504247 0.198936 O\n0.762228 0.247270 0.815231 O\n0.737772 0.747270 0.315231 O\n0.790826 0.617173 0.182736 O\n0.978672 0.511847 0.695860 O\n0.722971 0.625031 0.788976 O\n0.803393 0.997602 0.362987 O\n0.495889 0.136805 0.839812 O\n0.264313 0.614444 0.290491 O\n0.020739 0.995753 0.301064 O\n0.223248 0.519066 0.748513 O\n0.752702 0.377979 0.328627 O\n0.478672 0.988153 0.804140 O\n0.028031 0.135861 0.342284 O\n0.793406 0.385749 0.105750 O\n0.222971 0.874969 0.711024 O\n0.277029 0.374969 0.211024 O\n0.773481 0.499818 0.632086 O\n0.185607 0.565480 0.820195 O\n0.696607 0.497602 0.862987 O\n0.237772 0.752730 0.184769 O\n0.764313 0.885556 0.209509 O\n0.521328 0.011847 0.195860 O\n0.685607 0.934520 0.679805 O\n0.735687 0.385556 0.709509 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"elements": [
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],
"chemical_system": "O-Rb-Si",
"density": 3.0591444456892707,
"density_atomic": 0.04317646779414221,
"volume": 3798.365368420666,
"volume_molar": 13.947738357645434,
"formula_full": "Rb56 Si40 O68",
"formula_reduced": "Rb14Si10O17",
"formula_anonymous": "A10B14C17",
"energy": -967.14364855,
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"updated_at": "2021-11-28T01:34:30.863000Z",
"spacegroup": 14
},
{
"id": "mp-1201285",
"created_at": "2022-09-04T14:41:45.147103Z",
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O\n0.471212 0.868266 0.847289 O\n0.971212 0.131734 0.652711 O\n0.528788 0.131734 0.152711 O\n0.028788 0.868266 0.347289 O\n",
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"elements": [
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],
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"formula_full": "Cd4 H64 C16 S16 N40 O24",
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"energy": -979.02428813,
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"updated_at": "2021-11-28T01:35:43.031000Z",
"spacegroup": 14
},
{
"id": "mp-1199409",
"created_at": "2022-09-04T14:39:35.247946Z",
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0.633326 H\n0.893054 0.643446 0.866674 H\n0.606946 0.643446 0.366674 H\n0.106946 0.356554 0.133326 H\n0.347468 0.184356 0.631393 H\n0.847468 0.815644 0.868607 H\n0.652532 0.815644 0.368607 H\n0.152532 0.184356 0.131393 H\n0.424407 0.255931 0.963739 H\n0.924407 0.744069 0.536261 H\n0.575593 0.744069 0.036261 H\n0.075593 0.255931 0.463739 H\n0.442670 0.404883 0.849130 H\n0.942670 0.595117 0.650870 H\n0.557330 0.595117 0.150870 H\n0.057330 0.404883 0.349130 H\n0.501217 0.237237 0.873352 H\n0.001217 0.762763 0.626648 H\n0.498783 0.762763 0.126648 H\n0.998783 0.237237 0.373352 H\n0.448909 0.969664 0.863374 H\n0.948909 0.030336 0.636626 H\n0.551091 0.030336 0.136626 H\n0.051091 0.969664 0.363374 H\n0.343999 0.917411 0.841425 H\n0.843999 0.082589 0.658575 H\n0.656001 0.082589 0.158575 H\n0.156001 0.917411 0.341425 H\n0.370648 0.959331 0.958761 H\n0.870648 0.040669 0.541239 H\n0.629352 0.040669 0.041239 H\n0.129352 0.959331 0.458761 H\n0.163530 0.516906 0.917132 H\n0.663530 0.483094 0.582868 H\n0.836470 0.483094 0.082868 H\n0.336470 0.516906 0.417132 H\n0.079276 0.484526 0.839441 H\n0.579276 0.515474 0.660559 H\n0.920724 0.515474 0.160559 H\n0.420724 0.484526 0.339441 H\n0.138260 0.651957 0.799192 H\n0.638260 0.348043 0.700808 H\n0.861740 0.348043 0.200808 H\n0.361740 0.651957 0.299192 H\n0.368378 0.556314 0.707503 H\n0.868378 0.443686 0.792497 H\n0.631622 0.443686 0.292497 H\n0.131622 0.556314 0.207503 H\n0.339004 0.584650 0.827554 H\n0.839004 0.415350 0.672446 H\n0.660996 0.415350 0.172446 H\n0.160996 0.584650 0.327554 H\n0.292560 0.693831 0.711004 H\n0.792560 0.306169 0.788996 H\n0.707440 0.306169 0.288996 H\n0.207440 0.693831 0.211004 H\n0.173804 0.600603 0.588497 H\n0.673804 0.399397 0.911503 H\n0.826196 0.399397 0.411503 H\n0.326196 0.600603 0.088497 H\n0.122321 0.425449 0.625866 H\n0.622321 0.574551 0.874134 H\n0.877679 0.574551 0.374134 H\n0.377679 0.425449 0.125866 H\n0.228401 0.437864 0.583149 H\n0.728401 0.562136 0.916851 H\n0.771599 0.562136 0.416851 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C\n0.182745 0.481451 0.627674 C\n0.682745 0.518549 0.872326 C\n0.817255 0.518549 0.372326 C\n0.317255 0.481451 0.127674 C\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:30.280000Z",
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},
{
"id": "mp-680314",
"created_at": "2022-09-04T14:40:17.801834Z",
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Ge\n0.733010 0.147314 0.521460 Ge\n0.264293 0.225617 0.044700 Ge\n0.212456 0.177282 0.973982 Ge\n0.233010 0.352686 0.978540 Ge\n0.524444 0.752576 0.508393 Ge\n0.765301 0.116107 0.290808 O\n0.504361 0.136546 0.339678 O\n0.295716 0.751510 0.178514 O\n0.772088 0.500893 0.867439 O\n0.778627 0.875449 0.211322 O\n0.204284 0.251510 0.678514 O\n0.761317 0.753184 0.684954 O\n0.276710 0.979509 0.251494 O\n0.479006 0.504134 0.699386 O\n0.813904 0.566340 0.319958 O\n0.695096 0.502068 0.637239 O\n0.723290 0.020491 0.748506 O\n0.227912 0.499107 0.132561 O\n0.278627 0.624551 0.288678 O\n0.751958 0.622114 0.171618 O\n0.976978 0.487518 0.803900 O\n0.313904 0.933660 0.180042 O\n0.726055 0.383117 0.112666 O\n0.971343 0.136097 0.842192 O\n0.748042 0.122114 0.671618 O\n0.261317 0.746816 0.815046 O\n0.792785 0.383907 0.317770 O\n0.776710 0.520491 0.248506 O\n0.265301 0.383893 0.209192 O\n0.523022 0.987518 0.303900 O\n0.251958 0.877886 0.328382 O\n0.234699 0.883893 0.709192 O\n0.248042 0.377886 0.828382 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O\n0.207215 0.616093 0.682230 O\n0.221373 0.124551 0.788678 O\n0.023022 0.512482 0.196100 O\n0.195096 0.997932 0.862761 O\n0.020994 0.004134 0.199386 O\n0.721373 0.375449 0.711322 O\n0.773945 0.883117 0.612666 O\n",
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"elements": [
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],
"chemical_system": "Ge-O-Rb-Si",
"density": 3.3514909299702347,
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"formula_full": "Rb56 Si24 Ge16 O68",
"formula_reduced": "Rb14Si6Ge4O17",
"formula_anonymous": "A4B6C14D17",
"energy": -959.29854553,
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"updated_at": "2021-11-28T01:34:56.798000Z",
"spacegroup": 14
},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 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"elements": [
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"density": 4.318224077698107,
"density_atomic": 0.0508059758539529,
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"volume_molar": 11.853213443456484,
"formula_full": "Rb12 Li2 Nd22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiNd11Se12(Cl4O9)4",
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"updated_at": "2021-11-28T01:37:31.731000Z",
"spacegroup": 140
},
{
"id": "mp-667318",
"created_at": "2022-09-04T14:46:54.785525Z",
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"updated_at": "2021-11-28T01:37:51.272000Z",
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}
]
}