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{
"id": "mp-1197776",
"created_at": "2022-09-04T14:44:41.361487Z",
"structure_string": "Fe4 Te12 S12 Cl12 O36 F72\n1.0\n16.058292 0.000000 0.000000\n0.000000 9.790239 0.000000\n0.000000 7.107342 17.349139\nFe Te S Cl O F\n4 12 12 12 36 72\ndirect\n0.848644 0.244473 0.258196 Fe\n0.651356 0.244473 0.758196 Fe\n0.151356 0.755527 0.741804 Fe\n0.348644 0.755527 0.241804 Fe\n0.978686 0.296897 0.396021 Te\n0.521314 0.296897 0.896021 Te\n0.021314 0.703103 0.603979 Te\n0.478686 0.703103 0.103979 Te\n0.015374 0.148496 0.164016 Te\n0.484626 0.148496 0.664016 Te\n0.984626 0.851504 0.835984 Te\n0.515375 0.851504 0.335984 Te\n0.858278 0.628617 0.144973 Te\n0.641722 0.628617 0.644973 Te\n0.141722 0.371383 0.855027 Te\n0.358278 0.371383 0.355027 Te\n0.824273 0.882595 0.381816 S\n0.675727 0.882595 0.881816 S\n0.175727 0.117405 0.618184 S\n0.324273 0.117405 0.118184 S\n0.704958 0.228120 0.118228 S\n0.795042 0.228120 0.618228 S\n0.295042 0.771880 0.881772 S\n0.204958 0.771880 0.381772 S\n0.671261 0.300301 0.357484 S\n0.828739 0.300301 0.857484 S\n0.328739 0.699699 0.642516 S\n0.171261 0.699699 0.142516 S\n0.777684 0.701121 0.375339 Cl\n0.722316 0.701121 0.875339 Cl\n0.222316 0.298879 0.624661 Cl\n0.277684 0.298879 0.124661 Cl\n0.700846 0.016381 0.134908 Cl\n0.799154 0.016381 0.634908 Cl\n0.299154 0.983619 0.865092 Cl\n0.200846 0.983619 0.365092 Cl\n0.619007 0.166148 0.453943 Cl\n0.880993 0.166148 0.953943 Cl\n0.380993 0.833852 0.546057 Cl\n0.119007 0.833852 0.046057 Cl\n0.925915 0.199107 0.340400 O\n0.574085 0.199107 0.840400 O\n0.074085 0.800893 0.659600 O\n0.425915 0.800893 0.159600 O\n0.911799 0.219724 0.178150 O\n0.588201 0.219724 0.678150 O\n0.088201 0.780276 0.821850 O\n0.411799 0.780276 0.321850 O\n0.836913 0.451085 0.226509 O\n0.663087 0.451085 0.726509 O\n0.163087 0.548915 0.773491 O\n0.336913 0.548915 0.273491 O\n0.819538 0.999389 0.306088 O\n0.680462 0.999389 0.806088 O\n0.180462 0.000611 0.693912 O\n0.319538 0.000611 0.193912 O\n0.795917 0.903134 0.448739 O\n0.704083 0.903134 0.948739 O\n0.204083 0.096866 0.551261 O\n0.295917 0.096866 0.051261 O\n0.734162 0.243232 0.187800 O\n0.765838 0.243232 0.687800 O\n0.265838 0.756768 0.812200 O\n0.234162 0.756768 0.312200 O\n0.738598 0.312747 0.044875 O\n0.761402 0.312747 0.544875 O\n0.261402 0.687253 0.955125 O\n0.238598 0.687253 0.455125 O\n0.743699 0.227500 0.342880 O\n0.756301 0.227500 0.842880 O\n0.256301 0.772500 0.657120 O\n0.243699 0.772500 0.157120 O\n0.674655 0.446930 0.354589 O\n0.825345 0.446930 0.854589 O\n0.325345 0.553070 0.645411 O\n0.174655 0.553070 0.145411 O\n0.918537 0.835841 0.393687 F\n0.581463 0.835841 0.893687 F\n0.081463 0.164159 0.606313 F\n0.418537 0.164159 0.106313 F\n0.609059 0.261388 0.116628 F\n0.890941 0.261388 0.616628 F\n0.390941 0.738612 0.883372 F\n0.109059 0.738612 0.383372 F\n0.603271 0.293017 0.298476 F\n0.896729 0.293017 0.798476 F\n0.396729 0.706983 0.701524 F\n0.103271 0.706983 0.201524 F\n0.077623 0.190577 0.402880 F\n0.422377 0.190577 0.902880 F\n0.922377 0.809423 0.597120 F\n0.577623 0.809423 0.097120 F\n0.019156 0.450666 0.307628 F\n0.480844 0.450666 0.807628 F\n0.980844 0.549334 0.692372 F\n0.519156 0.549334 0.192372 F\n0.884032 0.409870 0.397935 F\n0.615968 0.409870 0.897935 F\n0.115968 0.590130 0.602065 F\n0.384032 0.590130 0.102065 F\n0.944828 0.151674 0.490496 F\n0.555172 0.151674 0.990496 F\n0.055172 0.848326 0.509504 F\n0.444828 0.848326 0.009504 F\n0.032753 0.391562 0.453692 F\n0.467247 0.391562 0.953692 F\n0.967247 0.608438 0.546308 F\n0.532753 0.608438 0.046308 F\n0.009131 0.977909 0.255334 F\n0.490869 0.977909 0.755334 F\n0.990869 0.022091 0.744666 F\n0.509131 0.022091 0.244666 F\n0.967871 0.042068 0.108777 F\n0.532129 0.042068 0.608777 F\n0.032129 0.957932 0.891223 F\n0.467871 0.957932 0.391223 F\n0.033182 0.306614 0.070070 F\n0.466818 0.306614 0.570070 F\n0.966818 0.693386 0.929930 F\n0.533182 0.693386 0.429930 F\n0.075471 0.247042 0.216422 F\n0.424529 0.247042 0.716422 F\n0.924529 0.752958 0.783578 F\n0.575471 0.752958 0.283578 F\n0.118847 0.072694 0.148027 F\n0.381153 0.072694 0.648027 F\n0.881153 0.927306 0.851973 F\n0.618847 0.927306 0.351973 F\n0.815199 0.563743 0.069783 F\n0.684801 0.563743 0.569783 F\n0.184801 0.436257 0.930217 F\n0.315199 0.436257 0.430217 F\n0.752347 0.701701 0.155665 F\n0.747653 0.701701 0.655665 F\n0.247653 0.298299 0.844335 F\n0.252347 0.298299 0.344335 F\n0.900707 0.714583 0.211727 F\n0.599293 0.714583 0.711727 F\n0.099293 0.285417 0.788273 F\n0.400707 0.285417 0.288273 F\n0.966762 0.574914 0.127416 F\n0.533238 0.574914 0.627416 F\n0.033238 0.425086 0.872584 F\n0.466762 0.425086 0.372584 F\n0.877449 0.811543 0.064186 F\n0.622551 0.811543 0.564186 F\n0.122551 0.188457 0.935814 F\n0.377449 0.188457 0.435814 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Fe",
"Te",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-Fe-O-S-Te",
"density": 2.74489639937475,
"density_atomic": 0.05426141865296941,
"volume": 2727.5365015157195,
"volume_molar": 11.098384283895685,
"formula_full": "Fe4 Te12 S12 Cl12 O36 F72",
"formula_reduced": "FeTe3S3Cl3(OF2)9",
"formula_anonymous": "AB3C3D3E9F18",
"energy": -751.88857091,
"energy_per_atom": -5.080328181824324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -677.5005709099999,
"band_gap": 3.0463,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.1576893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.355000Z",
"spacegroup": 14
},
{
"id": "mp-1205047",
"created_at": "2022-09-04T14:47:34.372861Z",
"structure_string": "Ag4 H144 C60 S12 N24 Cl4\n1.0\n13.196300 0.042132 3.742213\n5.461473 12.263128 3.727902\n-0.039242 -0.006343 16.874958\nAg H C S N Cl\n4 144 60 12 24 4\ndirect\n0.326257 0.307500 0.544834 Ag\n0.673743 0.692500 0.455166 Ag\n0.324530 0.841211 0.973458 Ag\n0.675470 0.158789 0.026542 Ag\n0.503814 0.182426 0.411736 H\n0.496186 0.817574 0.588264 H\n0.493519 0.126338 0.286383 H\n0.506481 0.873662 0.713617 H\n0.709984 0.928304 0.475272 H\n0.290016 0.071696 0.524728 H\n0.879629 0.912715 0.555347 H\n0.120371 0.087285 0.444653 H\n0.192750 0.364884 0.429513 H\n0.807250 0.635116 0.570487 H\n0.132460 0.323549 0.289504 H\n0.867540 0.676451 0.710496 H\n0.917760 0.391288 0.486322 H\n0.082240 0.608712 0.513678 H\n0.839292 0.234363 0.550241 H\n0.160708 0.765637 0.449759 H\n0.364652 0.493082 0.428459 H\n0.635348 0.506918 0.571541 H\n0.492143 0.503534 0.298440 H\n0.507857 0.496466 0.701560 H\n0.386758 0.690412 0.504881 H\n0.613242 0.309588 0.495119 H\n0.211474 0.845562 0.599822 H\n0.788526 0.154438 0.400178 H\n0.447414 0.822652 0.103564 H\n0.552586 0.177348 0.896436 H\n0.612159 0.718450 0.232623 H\n0.387841 0.281550 0.767377 H\n0.678602 0.891852 0.033377 H\n0.321398 0.108148 0.966623 H\n0.878431 0.760733 0.943893 H\n0.121569 0.239267 0.056107 H\n0.137440 0.963686 0.088370 H\n0.862560 0.036314 0.911630 H\n0.029628 0.912089 0.213406 H\n0.970372 0.087911 0.786594 H\n0.918736 0.199565 0.014945 H\n0.081264 0.800435 0.985055 H\n0.952386 0.395128 0.923682 H\n0.047614 0.604872 0.076318 H\n0.345349 0.644627 0.073988 H\n0.654651 0.355373 0.926012 H\n0.223817 0.525356 0.201244 H\n0.776183 0.474644 0.798756 H\n0.365257 0.419322 0.005824 H\n0.634743 0.580678 0.994176 H\n0.166092 0.450888 0.946911 H\n0.833908 0.549112 0.053089 H\n0.715384 0.013934 0.351891 H\n0.284616 0.986066 0.648109 H\n0.610372 0.964118 0.379279 H\n0.389628 0.035882 0.620721 H\n0.596329 0.179219 0.260023 H\n0.403671 0.820781 0.739977 H\n0.625555 0.056395 0.227568 H\n0.374445 0.943605 0.772432 H\n0.638152 0.967404 0.648283 H\n0.361848 0.032596 0.351717 H\n0.728982 0.842242 0.611549 H\n0.271018 0.157758 0.388451 H\n0.788011 0.036880 0.594210 H\n0.211989 0.963120 0.405790 H\n0.834698 0.911784 0.664931 H\n0.165302 0.088216 0.335069 H\n0.961639 0.494693 0.399091 H\n0.038361 0.505307 0.600909 H\n0.085412 0.497326 0.336407 H\n0.914588 0.502674 0.663593 H\n0.008027 0.314969 0.352790 H\n0.991973 0.685031 0.647210 H\n0.999673 0.423034 0.267826 H\n0.000327 0.576966 0.732174 H\n0.959930 0.279261 0.657014 H\n0.040070 0.720739 0.342986 H\n0.828778 0.372280 0.628160 H\n0.171222 0.627720 0.371840 H\n0.964841 0.139681 0.587025 H\n0.035159 0.860319 0.412975 H\n0.837635 0.184774 0.659458 H\n0.162365 0.815226 0.340542 H\n0.371143 0.708204 0.382468 H\n0.628857 0.291796 0.617532 H\n0.503081 0.604206 0.398279 H\n0.496919 0.395794 0.601721 H\n0.361042 0.610992 0.281250 H\n0.638958 0.389008 0.718750 H\n0.481634 0.637032 0.248283 H\n0.518366 0.362968 0.751717 H\n0.305228 0.600420 0.675079 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H\n0.899429 0.269700 0.876909 H\n0.100571 0.730300 0.123091 H\n0.095551 0.313012 0.890366 H\n0.904449 0.686988 0.109634 H\n0.006138 0.386862 0.815667 H\n0.993862 0.613138 0.184333 H\n0.447645 0.403664 0.092825 H\n0.552355 0.596336 0.907175 H\n0.426828 0.485077 0.164017 H\n0.573172 0.514923 0.835983 H\n0.241520 0.437687 0.133368 H\n0.758480 0.562313 0.866632 H\n0.309046 0.383538 0.221579 H\n0.690954 0.616462 0.778421 H\n0.335149 0.543448 0.838394 H\n0.664851 0.456552 0.161606 H\n0.365366 0.402572 0.874940 H\n0.634634 0.597428 0.125060 H\n0.135983 0.591905 0.907689 H\n0.864017 0.408095 0.092311 H\n0.176038 0.499793 0.837315 H\n0.823962 0.500207 0.162685 H\n0.624763 0.039661 0.359766 C\n0.375237 0.960339 0.640234 C\n0.582932 0.103724 0.278701 C\n0.417068 0.896276 0.721299 C\n0.708936 0.930091 0.600466 C\n0.291064 0.069909 0.399534 C\n0.808910 0.949084 0.603733 C\n0.191090 0.050916 0.396267 C\n0.047044 0.441640 0.373755 C\n0.952956 0.558360 0.626245 C\n0.046943 0.371213 0.317990 C\n0.953057 0.628787 0.682010 C\n0.907728 0.304413 0.609680 C\n0.092272 0.695587 0.390320 C\n0.886104 0.209868 0.601115 C\n0.113896 0.790132 0.398885 C\n0.423351 0.620181 0.382449 C\n0.576649 0.379819 0.617551 C\n0.440986 0.591242 0.297599 C\n0.559014 0.408758 0.702401 C\n0.313185 0.672532 0.632772 C\n0.686815 0.327468 0.367228 C\n0.204333 0.773341 0.642840 C\n0.795667 0.226659 0.357160 C\n0.537777 0.876307 0.155326 C\n0.462223 0.123693 0.844674 C\n0.631950 0.788806 0.200331 C\n0.368050 0.211194 0.799669 C\n0.721641 0.878312 0.905896 C\n0.278359 0.121688 0.094104 C\n0.829727 0.776418 0.896126 C\n0.170273 0.223582 0.103874 C\n0.972310 0.070851 0.136478 C\n0.027690 0.929149 0.863522 C\n0.997461 0.998057 0.219817 C\n0.002539 0.001943 0.780183 C\n0.983859 0.242758 0.888484 C\n0.016141 0.757242 0.111516 C\n0.010896 0.340445 0.879317 C\n0.989104 0.659555 0.120683 C\n0.385282 0.474804 0.121692 C\n0.614718 0.525196 0.878308 C\n0.283569 0.454151 0.171812 C\n0.716431 0.545849 0.828188 C\n0.311660 0.485299 0.888903 C\n0.688340 0.514701 0.111097 C\n0.189946 0.508387 0.895755 C\n0.810054 0.491613 0.104245 C\n0.590699 0.076934 0.502667 C\n0.409301 0.923066 0.497333 C\n0.072051 0.331238 0.515925 C\n0.927949 0.668762 0.484075 C\n0.332289 0.569640 0.525634 C\n0.667711 0.430360 0.474366 C\n0.571452 0.839618 0.011131 C\n0.428548 0.160382 0.988869 C\n0.079578 0.086602 0.993035 C\n0.920422 0.913398 0.006965 C\n0.330420 0.582188 0.984961 C\n0.669580 0.417812 0.015039 C\n0.521925 0.161175 0.576759 S\n0.478075 0.838825 0.423241 S\n0.156947 0.255573 0.589447 S\n0.843053 0.744427 0.410553 S\n0.267062 0.492769 0.595783 S\n0.732938 0.507231 0.404217 S\n0.536600 0.799158 0.938678 S\n0.463400 0.200842 0.061322 S\n0.199691 0.040996 0.921129 S\n0.800309 0.959004 0.078871 S\n0.288549 0.704825 0.917970 S\n0.711451 0.295175 0.082030 S\n0.567881 0.107632 0.425026 N\n0.432119 0.892368 0.574974 N\n0.671737 0.976729 0.520329 N\n0.328263 0.023271 0.479671 N\n0.110015 0.378614 0.441529 N\n0.889985 0.621386 0.558471 N\n0.964842 0.345642 0.531822 N\n0.035158 0.654358 0.468178 N\n0.369155 0.556624 0.445474 N\n0.630845 0.443376 0.554526 N\n0.347585 0.646891 0.548728 N\n0.652415 0.353109 0.451272 N\n0.516373 0.840051 0.090452 N\n0.483627 0.159949 0.909548 N\n0.655950 0.871377 0.989518 N\n0.344050 0.128623 0.010482 N\n0.071295 0.035400 0.072493 N\n0.928705 0.964600 0.927507 N\n0.990008 0.176637 0.971423 N\n0.009992 0.823363 0.028577 N\n0.359081 0.573040 0.057680 N\n0.640919 0.426960 0.942320 N\n0.336882 0.491144 0.965548 N\n0.663118 0.508856 0.034452 N\n0.365360 0.354186 0.377382 Cl\n0.634640 0.645814 0.622618 Cl\n0.281792 0.804965 0.140462 Cl\n0.718208 0.195035 0.859538 Cl\n",
"nsites": 248,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N-S",
"density": 1.314353279709431,
"density_atomic": 0.09087799602902329,
"volume": 2728.9334144295763,
"volume_molar": 6.626621429984808,
"formula_full": "Ag4 H144 C60 S12 N24 Cl4",
"formula_reduced": "AgH36C15S3N6Cl",
"formula_anonymous": "ABC3D6E15F36",
"energy": -1364.40809553,
"energy_per_atom": -5.501645546491936,
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"band_gap": 3.459,
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"total_magnetization": 0.0446255,
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"updated_at": "2021-11-28T01:38:12.861000Z",
"spacegroup": 2
},
{
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{
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{
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H\n0.507119 0.637348 0.179520 H\n0.492881 0.862652 0.679520 H\n0.007119 0.362652 0.820480 H\n0.007119 0.862652 0.679520 H\n0.492881 0.362652 0.820480 H\n0.507119 0.137348 0.320480 H\n0.992881 0.637348 0.179520 H\n0.888656 0.173834 0.253648 H\n0.611344 0.673834 0.246352 H\n0.388656 0.826166 0.746352 H\n0.111344 0.326166 0.753648 H\n0.111344 0.826166 0.746352 H\n0.388656 0.326166 0.753648 H\n0.611344 0.173834 0.253648 H\n0.888656 0.673834 0.246352 H\n0.895356 0.215944 0.363702 H\n0.604644 0.715944 0.136298 H\n0.395356 0.784056 0.636298 H\n0.104644 0.284056 0.863702 H\n0.104644 0.784056 0.636298 H\n0.395356 0.284056 0.863702 H\n0.604644 0.215944 0.363702 H\n0.895356 0.715944 0.136298 H\n0.846346 0.856404 0.503059 H\n0.653654 0.356404 0.996941 H\n0.346346 0.143596 0.496941 H\n0.153654 0.643596 0.003059 H\n0.153654 0.143596 0.496941 H\n0.346346 0.643596 0.003059 H\n0.653654 0.856404 0.503059 H\n0.846346 0.356404 0.996941 H\n0.909313 0.972599 0.483721 H\n0.590687 0.472599 0.016279 H\n0.409313 0.027401 0.516279 H\n0.090687 0.527401 0.983721 H\n0.090687 0.027401 0.516279 H\n0.409313 0.527401 0.983721 H\n0.590687 0.972599 0.483721 H\n0.909313 0.472599 0.016279 H\n0.837865 0.954231 0.581046 H\n0.662135 0.454231 0.918954 H\n0.337865 0.045769 0.418954 H\n0.162135 0.545769 0.081046 H\n0.162135 0.045769 0.418954 H\n0.337865 0.545769 0.081046 H\n0.662135 0.954231 0.581046 H\n0.837865 0.454231 0.918954 H\n0.750000 0.412364 0.490669 C\n0.750000 0.912364 0.009331 C\n0.250000 0.587636 0.509331 C\n0.250000 0.087636 0.990669 C\n0.910946 0.153555 0.320373 C\n0.589054 0.653555 0.179627 C\n0.410946 0.846445 0.679627 C\n0.089054 0.346445 0.820373 C\n0.089054 0.846445 0.679627 C\n0.410946 0.346445 0.820373 C\n0.589054 0.153555 0.320373 C\n0.910946 0.653555 0.179627 C\n0.841449 0.937817 0.511087 C\n0.658551 0.437817 0.988913 C\n0.341449 0.062183 0.488913 C\n0.158551 0.562183 0.011087 C\n0.158551 0.062183 0.488913 C\n0.341449 0.562183 0.011087 C\n0.658551 0.937817 0.511087 C\n0.841449 0.437817 0.988913 C\n0.880502 0.977688 0.296985 C\n0.619498 0.477688 0.203015 C\n0.380502 0.022312 0.703015 C\n0.119498 0.522312 0.796985 C\n0.119498 0.022312 0.703015 C\n0.380502 0.522312 0.796985 C\n0.619498 0.977688 0.296985 C\n0.880502 0.477688 0.203015 C\n0.891269 0.221567 0.617087 C\n0.608731 0.721567 0.882913 C\n0.391269 0.778433 0.382913 C\n0.108731 0.278433 0.117087 C\n0.108731 0.778433 0.382913 C\n0.391269 0.278433 0.117087 C\n0.608731 0.221567 0.617087 C\n0.891269 0.721567 0.882913 C\n0.889797 0.614152 0.602158 C\n0.610203 0.114152 0.897842 C\n0.389797 0.385848 0.397842 C\n0.110203 0.885848 0.102158 C\n0.110203 0.385848 0.397842 C\n0.389797 0.885848 0.102158 C\n0.610203 0.614152 0.602158 C\n0.889797 0.114152 0.897842 C\n0.856967 0.064811 0.350249 N\n0.643033 0.564811 0.149751 N\n0.356967 0.935189 0.649751 N\n0.143033 0.435189 0.850249 N\n0.143033 0.935189 0.649751 N\n0.356967 0.435189 0.850249 N\n0.643033 0.064811 0.350249 N\n0.856967 0.564811 0.149751 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{
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},
{
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"volume_molar": 19.14176544097074,
"formula_full": "Ca42 Cd8 Bi36",
"formula_reduced": "Ca21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
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"updated_at": "2021-11-28T01:36:30.127000Z",
"spacegroup": 12
},
{
"id": "mp-1197467",
"created_at": "2022-09-04T14:40:05.692587Z",
"structure_string": "Cs20 Th4 P12 S48\n1.0\n10.499229 0.000000 0.000000\n0.000000 13.898439 0.000000\n0.000000 3.555251 18.735004\nCs Th P S\n20 4 12 48\ndirect\n0.394085 0.485927 0.870452 Cs\n0.894085 0.514073 0.629548 Cs\n0.605915 0.514073 0.129548 Cs\n0.105915 0.485927 0.370452 Cs\n0.605184 0.849201 0.810692 Cs\n0.105184 0.150799 0.689308 Cs\n0.394816 0.150799 0.189308 Cs\n0.894816 0.849201 0.310692 Cs\n0.156039 0.793086 0.778191 Cs\n0.656039 0.206914 0.721809 Cs\n0.843961 0.206914 0.221809 Cs\n0.343961 0.793086 0.278191 Cs\n0.171346 0.463554 0.118335 Cs\n0.671346 0.536446 0.381665 Cs\n0.828654 0.536446 0.881665 Cs\n0.328654 0.463554 0.618335 Cs\n0.633709 0.865041 0.055238 Cs\n0.133709 0.134959 0.444762 Cs\n0.366291 0.134959 0.944762 Cs\n0.866291 0.865041 0.555238 Cs\n0.094791 0.813616 0.039638 Th\n0.594791 0.186384 0.460362 Th\n0.905209 0.186384 0.960362 Th\n0.405209 0.813616 0.539638 Th\n0.353506 0.717541 0.984436 P\n0.853506 0.282459 0.515564 P\n0.646494 0.282459 0.015564 P\n0.146494 0.717541 0.484436 P\n0.910532 0.970848 0.871769 P\n0.410532 0.029152 0.628231 P\n0.089468 0.029152 0.128231 P\n0.589468 0.970848 0.371769 P\n0.104135 0.352470 0.824641 P\n0.604135 0.647530 0.675359 P\n0.895865 0.647530 0.175359 P\n0.395865 0.352470 0.324641 P\n0.243647 0.952177 0.099189 S\n0.743647 0.047823 0.400811 S\n0.756353 0.047823 0.900811 S\n0.256353 0.952177 0.599189 S\n0.934142 0.965661 0.088005 S\n0.434142 0.034339 0.411995 S\n0.065858 0.034339 0.911995 S\n0.565858 0.965661 0.588005 S\n0.907269 0.827013 0.925379 S\n0.407269 0.172987 0.574621 S\n0.092731 0.172987 0.074621 S\n0.592731 0.827013 0.425379 S\n0.893444 0.667881 0.064317 S\n0.393444 0.332119 0.435683 S\n0.106556 0.332119 0.935683 S\n0.606556 0.667881 0.564317 S\n0.062593 0.723105 0.189574 S\n0.562593 0.276895 0.310426 S\n0.937407 0.276895 0.810426 S\n0.437407 0.723105 0.689574 S\n0.334696 0.710805 0.093143 S\n0.834696 0.289195 0.406857 S\n0.665304 0.289195 0.906857 S\n0.165304 0.710805 0.593143 S\n0.191419 0.648729 0.958467 S\n0.691419 0.351271 0.541533 S\n0.808581 0.351271 0.041533 S\n0.308581 0.648729 0.458467 S\n0.320242 0.862214 0.939523 S\n0.820242 0.137786 0.560477 S\n0.679758 0.137786 0.060477 S\n0.179758 0.862214 0.439523 S\n0.477193 0.334290 0.041230 S\n0.977193 0.665710 0.458770 S\n0.522807 0.665710 0.958770 S\n0.022807 0.334290 0.541230 S\n0.903131 0.972651 0.766571 S\n0.403131 0.027349 0.733429 S\n0.096869 0.027349 0.233429 S\n0.596869 0.972651 0.266571 S\n0.262385 0.292965 0.788991 S\n0.762385 0.707035 0.711009 S\n0.737615 0.707035 0.211009 S\n0.237615 0.292965 0.288991 S\n0.094725 0.495778 0.778562 S\n0.594725 0.504222 0.721438 S\n0.905275 0.504222 0.221438 S\n0.405275 0.495778 0.278562 S\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Cs",
"Th",
"P",
"S"
],
"chemical_system": "Cs-P-S-Th",
"density": 3.338895742669412,
"density_atomic": 0.03072571955890697,
"volume": 2733.8659991007285,
"volume_molar": 19.59967364947931,
"formula_full": "Cs20 Th4 P12 S48",
"formula_reduced": "Cs5Th(PS4)3",
"formula_anonymous": "AB3C5D12",
"energy": -422.48940935,
"energy_per_atom": -5.029635825595238,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -398.34540935,
"band_gap": 2.0219,
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"is_magnetic": false,
"total_magnetization": 0.0255952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.973000Z",
"spacegroup": 14
}
]
}