{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12190","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12188","results":[{"id":"mp-1199737","created_at":"2022-09-04T14:39:31.317942Z","structure_string":"K12 Al8 Si12 B2 H8 Cl2 O48\n1.0\n9.983425 0.000000 0.000000\n0.000000 9.983425 0.000000\n0.000000 0.000000 13.237884\nK Al Si B H Cl O\n12 8 12 2 8 2 48\ndirect\n0.500000 0.500000 0.747464 K\n0.000000 0.000000 0.752536 K\n0.500000 0.500000 0.252536 K\n0.000000 0.000000 0.247464 K\n0.707918 0.724137 0.557739 K\n0.207918 0.775863 0.942261 K\n0.292082 0.275863 0.557739 K\n0.792082 0.224137 0.942261 K\n0.724137 0.292082 0.442261 K\n0.775863 0.792082 0.057739 K\n0.275863 0.707918 0.442261 K\n0.224137 0.207918 0.057739 K\n0.888288 0.654492 0.814416 Al\n0.388288 0.845508 0.685584 Al\n0.111712 0.345508 0.814416 Al\n0.611712 0.154492 0.685584 Al\n0.654492 0.111712 0.185584 Al\n0.845508 0.611712 0.314416 Al\n0.345508 0.888288 0.185584 Al\n0.154492 0.388288 0.314416 Al\n0.654697 0.885133 0.805471 Si\n0.154697 0.614867 0.694529 Si\n0.345303 0.114867 0.805471 Si\n0.845303 0.385133 0.694529 Si\n0.885133 0.345303 0.194529 Si\n0.614867 0.845303 0.305471 Si\n0.114867 0.654697 0.194529 Si\n0.385133 0.154697 0.305471 Si\n0.000000 0.500000 0.507893 Si\n0.500000 0.000000 0.992107 Si\n0.500000 0.000000 0.492107 Si\n0.000000 0.500000 0.007893 Si\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.678411 0.523951 0.068553 H\n0.178411 0.976049 0.431447 H\n0.321589 0.476049 0.068553 H\n0.821589 0.023951 0.431447 H\n0.523951 0.321589 0.931447 H\n0.976049 0.821589 0.568553 H\n0.476049 0.678411 0.931447 H\n0.023951 0.178411 0.568553 H\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.792449 0.801136 0.817246 O\n0.292449 0.698864 0.682754 O\n0.207551 0.198864 0.817246 O\n0.707551 0.301136 0.682754 O\n0.801136 0.207551 0.182754 O\n0.698864 0.707551 0.317246 O\n0.198864 0.792449 0.182754 O\n0.301136 0.292449 0.317246 O\n0.910752 0.602231 0.940555 O\n0.410752 0.897769 0.559445 O\n0.089248 0.397769 0.940555 O\n0.589248 0.102231 0.559445 O\n0.602231 0.089248 0.059445 O\n0.897769 0.589248 0.440555 O\n0.397769 0.910752 0.059445 O\n0.102231 0.410752 0.440555 O\n0.586460 0.895590 0.920547 O\n0.086460 0.604410 0.579453 O\n0.413540 0.104410 0.920547 O\n0.913540 0.395590 0.579453 O\n0.895590 0.413540 0.079453 O\n0.604410 0.913540 0.420547 O\n0.104410 0.586460 0.079453 O\n0.395590 0.086460 0.420547 O\n0.550121 0.805510 0.731864 O\n0.050121 0.694490 0.768136 O\n0.449879 0.194490 0.731864 O\n0.949879 0.305510 0.768136 O\n0.805510 0.449879 0.268136 O\n0.694490 0.949879 0.231864 O\n0.194490 0.550121 0.268136 O\n0.305510 0.050121 0.231864 O\n0.811476 0.536410 0.734022 O\n0.311476 0.963590 0.765978 O\n0.188524 0.463590 0.734022 O\n0.688524 0.036410 0.765978 O\n0.536410 0.188524 0.265978 O\n0.963590 0.688524 0.234022 O\n0.463590 0.811476 0.265978 O\n0.036410 0.311476 0.234022 O\n0.922249 0.902449 0.562364 O\n0.422249 0.597551 0.937636 O\n0.077751 0.097551 0.562364 O\n0.577751 0.402449 0.937636 O\n0.902449 0.077751 0.437636 O\n0.597551 0.577751 0.062364 O\n0.097551 0.922249 0.437636 O\n0.402449 0.422249 0.062364 O\n","nsites":92,"nelements":7,"elements":["K","Al","Si","B","H","Cl","O"],"chemical_system":"Al-B-Cl-H-K-O-Si","density":2.3794457040416117,"density_atomic":0.06972847015108365,"volume":1319.403678306145,"volume_molar":8.636559423936264,"formula_full":"K12 Al8 Si12 B2 H8 Cl2 O48","formula_reduced":"K6Al4Si6BH4ClO24","formula_anonymous":"ABC4D4E6F6G24","energy":-653.9706564999999,"energy_per_atom":-7.108376701086955,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-619.7666565,"band_gap":4.5193,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004157,"is_theoretical":false,"updated_at":"2021-11-28T01:34:26.871000Z","spacegroup":114},{"id":"mp-605172","created_at":"2022-09-04T14:39:25.493187Z","structure_string":"Cu6 As4 H32 C32 Br6 N4 O4\n1.0\n10.285088 0.000000 0.000000\n4.399267 11.003448 0.000000\n1.960855 3.955237 11.021727\nCu As H C Br N O\n6 4 32 32 6 4 4\ndirect\n0.085590 0.661756 0.760084 Cu\n0.848754 0.138511 0.451540 Cu\n0.808582 0.815809 0.636590 Cu\n0.151246 0.861489 0.548460 Cu\n0.914410 0.338244 0.239916 Cu\n0.191418 0.184191 0.363410 Cu\n0.615053 0.165798 0.421562 As\n0.425478 0.051118 0.331336 As\n0.574522 0.948882 0.668664 As\n0.384947 0.834202 0.578438 As\n0.372159 0.329773 0.370339 H\n0.512323 0.918165 0.889744 H\n0.427742 0.083318 0.797923 H\n0.479267 0.346994 0.076005 H\n0.572258 0.916682 0.202077 H\n0.611373 0.026085 0.826816 H\n0.653615 0.654746 0.076289 H\n0.135011 0.160362 0.079937 H\n0.108576 0.369815 0.914910 H\n0.496172 0.613637 0.730559 H\n0.849774 0.031422 0.968343 H\n0.521990 0.605808 0.581151 H\n0.627841 0.670227 0.629661 H\n0.150226 0.968578 0.031657 H\n0.117881 0.386159 0.700886 H\n0.152829 0.981816 0.819547 H\n0.539506 0.674312 0.272839 H\n0.864989 0.839638 0.920063 H\n0.849225 0.305549 0.837268 H\n0.713579 0.298720 0.687211 H\n0.286421 0.701280 0.312789 H\n0.150775 0.694451 0.162732 H\n0.520733 0.653006 0.923995 H\n0.503828 0.386363 0.269441 H\n0.891424 0.630185 0.085090 H\n0.460494 0.325688 0.727161 H\n0.882119 0.613841 0.299114 H\n0.478010 0.394192 0.418849 H\n0.388627 0.973915 0.173184 H\n0.487677 0.081835 0.110256 H\n0.346385 0.345254 0.923711 H\n0.847171 0.018184 0.180453 H\n0.125263 0.294236 0.772408 C\n0.524961 0.000394 0.812417 C\n0.260329 0.686864 0.143632 C\n0.475886 0.338405 0.363770 C\n0.145145 0.066605 0.839418 C\n0.337355 0.689466 0.228054 C\n0.543954 0.663221 0.095541 C\n0.134387 0.167155 0.986208 C\n0.874737 0.705764 0.227592 C\n0.739671 0.313136 0.856368 C\n0.249837 0.669485 0.946186 C\n0.877491 0.715578 0.106814 C\n0.531216 0.337965 0.990758 C\n0.456046 0.336779 0.904459 C\n0.524114 0.661595 0.636230 C\n0.144067 0.059346 0.959081 C\n0.854157 0.808807 0.377874 C\n0.137858 0.184204 0.745059 C\n0.750163 0.330515 0.053814 C\n0.855933 0.940654 0.040919 C\n0.862142 0.815796 0.254941 C\n0.478931 0.675991 0.205054 C\n0.865613 0.832845 0.013792 C\n0.521069 0.324009 0.794946 C\n0.673548 0.327291 0.966753 C\n0.122509 0.284422 0.893186 C\n0.468784 0.662035 0.009242 C\n0.475039 0.999606 0.187583 C\n0.662645 0.310534 0.771946 C\n0.145843 0.191193 0.622126 C\n0.854855 0.933395 0.160582 C\n0.326452 0.672709 0.033247 C\n0.806873 0.366599 0.428353 Br\n0.932334 0.968118 0.657904 Br\n0.067666 0.031882 0.342096 Br\n0.861025 0.625538 0.820182 Br\n0.193127 0.633401 0.571647 Br\n0.138975 0.374462 0.179818 Br\n0.187326 0.667086 0.873539 N\n0.812674 0.332914 0.126461 N\n0.154036 0.195804 0.521616 N\n0.845964 0.804196 0.478384 N\n0.510436 0.111942 0.557312 O\n0.418585 0.906649 0.678182 O\n0.581415 0.093351 0.321818 O\n0.489564 0.888058 0.442688 O\n","nsites":88,"nelements":7,"elements":["Cu","As","H","C","Br","N","O"],"chemical_system":"As-Br-C-Cu-H-N-O","density":2.2591566496312168,"density_atomic":0.07054986956773857,"volume":1247.344616498641,"volume_molar":8.536005519071631,"formula_full":"Cu6 As4 H32 C32 Br6 N4 O4","formula_reduced":"Cu3As2H16C16Br3(NO)2","formula_anonymous":"A2B2C2D3E3F16G16","energy":-528.79740707,"energy_per_atom":-6.009061443977273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-521.40140707,"band_gap":2.635,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002654,"is_theoretical":false,"updated_at":"2021-11-28T01:34:32.085000Z","spacegroup":2},{"id":"mp-1223113","created_at":"2022-09-04T14:39:16.659975Z","structure_string":"Na4 Nb4 C16 S8 N6 Cl2 O38\n1.0\n10.748706 0.000000 0.000000\n-5.292217 10.078963 0.000000\n-0.890695 -2.652333 13.033735\nNa Nb C S N Cl O\n4 4 16 8 6 2 38\ndirect\n0.174329 0.775241 0.334851 Na\n0.825671 0.224759 0.665149 Na\n0.165460 0.570790 0.716893 Na\n0.834540 0.429210 0.283107 Na\n0.463892 0.634156 0.014934 Nb\n0.536108 0.365844 0.985066 Nb\n0.323932 0.411317 0.505304 Nb\n0.676068 0.588683 0.494696 Nb\n0.556973 0.879070 0.923168 C\n0.443027 0.120930 0.076832 C\n0.435426 0.763246 0.841469 C\n0.564574 0.236754 0.158531 C\n0.408240 0.743378 0.214721 C\n0.591760 0.256622 0.785279 C\n0.138840 0.255269 0.642860 C\n0.861160 0.744731 0.357140 C\n0.179180 0.154773 0.580981 C\n0.820820 0.845227 0.419019 C\n0.062999 0.356012 0.372723 C\n0.937001 0.643988 0.627277 C\n0.269824 0.688097 0.136635 C\n0.730176 0.311903 0.863365 C\n0.125564 0.506076 0.426806 C\n0.874436 0.493924 0.573194 C\n0.522335 0.628605 0.620620 S\n0.477665 0.371395 0.379380 S\n0.636861 0.585703 0.908230 S\n0.363139 0.414297 0.091770 S\n0.692815 0.621762 0.063267 S\n0.307185 0.378238 0.936733 S\n0.546203 0.462382 0.632978 S\n0.453797 0.537618 0.367022 S\n0.061175 0.813230 0.964019 N\n0.938825 0.186770 0.035981 N\n0.620315 0.956847 0.557881 N\n0.379685 0.043153 0.442119 N\n0.096268 0.045532 0.238122 N\n0.903732 0.954468 0.761878 N\n0.225993 0.972656 0.815751 Cl\n0.774007 0.027344 0.184249 Cl\n0.392143 0.781151 0.760799 O\n0.607857 0.218849 0.239201 O\n0.162446 0.686416 0.164840 O\n0.837554 0.313584 0.835160 O\n0.506718 0.725880 0.173928 O\n0.493282 0.274120 0.826072 O\n0.041764 0.531906 0.873919 O\n0.958236 0.468094 0.126081 O\n0.269849 0.214074 0.518158 O\n0.730151 0.785926 0.481842 O\n0.619647 0.995867 0.914353 O\n0.380353 0.004133 0.085647 O\n0.044000 0.223164 0.695429 O\n0.956000 0.776836 0.304571 O\n0.129279 0.037511 0.589405 O\n0.870721 0.962489 0.410595 O\n0.070935 0.574731 0.401186 O\n0.929065 0.425269 0.598814 O\n0.234481 0.547546 0.496559 O\n0.765519 0.452454 0.503441 O\n0.280077 0.639228 0.044001 O\n0.719923 0.360772 0.955999 O\n0.628016 0.953409 0.648422 O\n0.371984 0.046591 0.351578 O\n0.383963 0.644204 0.868163 O\n0.616037 0.355796 0.131837 O\n0.144132 0.303218 0.398099 O\n0.855868 0.696782 0.601901 O\n0.580220 0.830434 0.005125 O\n0.419780 0.169566 0.994875 O\n0.315013 0.955257 0.489331 O\n0.684987 0.044743 0.510669 O\n0.412038 0.788373 0.305462 O\n0.587962 0.211627 0.694538 O\n0.950243 0.297457 0.313988 O\n0.049757 0.702543 0.686012 O\n0.215549 0.382781 0.628861 O\n0.784451 0.617219 0.371139 O\n","nsites":78,"nelements":7,"elements":["Na","Nb","C","S","N","Cl","O"],"chemical_system":"C-Cl-N-Na-Nb-O-S","density":1.9700381293153217,"density_atomic":0.05524000139567949,"volume":1412.0202394871887,"volume_molar":10.90177517712918,"formula_full":"Na4 Nb4 C16 S8 N6 Cl2 O38","formula_reduced":"Na2Nb2C8S4N3ClO19","formula_anonymous":"AB2C2D3E4F8G19","energy":-550.22339343,"energy_per_atom":-7.054146069615385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-518.86539343,"band_gap":0.383,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:39.596000Z","spacegroup":2},{"id":"mp-1181934","created_at":"2022-09-04T14:39:18.569626Z","structure_string":"Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.034117 0.000000 0.000000\n0.000000 6.872094 0.000000\n0.000000 4.588869 16.105878\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.053367 0.100713 0.226627 H\n0.237102 0.561168 0.658691 H\n0.178072 0.469419 0.387088 H\n0.446633 0.100713 0.726627 H\n0.608064 0.984496 0.367813 H\n0.821928 0.530581 0.612912 H\n0.133721 0.245943 0.196714 H\n0.762898 0.438832 0.341309 H\n0.391936 0.015504 0.632187 H\n0.325851 0.623502 0.630060 H\n0.825851 0.376498 0.869940 H\n0.904264 0.115908 0.204006 H\n0.553367 0.899287 0.273373 H\n0.866279 0.754057 0.803286 H\n0.737102 0.438832 0.841309 H\n0.108064 0.015504 0.132187 H\n0.816643 0.150016 0.659187 H\n0.404264 0.884092 0.295994 H\n0.183357 0.849984 0.340813 H\n0.262898 0.561168 0.158691 H\n0.946633 0.899287 0.773373 H\n0.678072 0.530581 0.112912 H\n0.316643 0.849984 0.840813 H\n0.674149 0.376498 0.369940 H\n0.321928 0.469419 0.887088 H\n0.095736 0.884092 0.795994 H\n0.633721 0.754057 0.303286 H\n0.891936 0.984496 0.867813 H\n0.595736 0.115908 0.704006 H\n0.683357 0.150016 0.159187 H\n0.174149 0.623502 0.130060 H\n0.366279 0.245943 0.696714 H\n0.880335 0.544073 0.577427 C\n0.641454 0.165368 0.894574 C\n0.858546 0.165368 0.394574 C\n0.358546 0.834632 0.105426 C\n0.380335 0.455927 0.922573 C\n0.119665 0.455927 0.422573 C\n0.141454 0.834632 0.605426 C\n0.619665 0.544073 0.077427 C\n0.667062 0.888876 0.502291 S\n0.755677 0.049135 0.710413 S\n0.332938 0.111124 0.497709 S\n0.832938 0.888876 0.002291 S\n0.255677 0.950865 0.789587 S\n0.244323 0.950865 0.289587 S\n0.167062 0.111124 0.997709 S\n0.744323 0.049135 0.210413 S\n0.826686 0.189325 0.163424 N\n0.173314 0.810675 0.836576 N\n0.673314 0.189325 0.663424 N\n0.326686 0.810675 0.336576 N\n0.204861 0.514161 0.168143 O\n0.978233 0.520949 0.228104 O\n0.613480 0.894257 0.289915 O\n0.795139 0.485839 0.831857 O\n0.266902 0.968673 0.491580 O\n0.503605 0.496601 0.660139 O\n0.003605 0.503399 0.839861 O\n0.099451 0.968876 0.079607 O\n0.680768 0.338053 0.603680 O\n0.766902 0.031327 0.008420 O\n0.733098 0.031327 0.508420 O\n0.233098 0.968673 0.991580 O\n0.704861 0.485839 0.331857 O\n0.496395 0.503399 0.339861 O\n0.113480 0.105743 0.210085 O\n0.021767 0.479051 0.771896 O\n0.901053 0.881951 0.067673 O\n0.319232 0.661947 0.396320 O\n0.598947 0.881951 0.567673 O\n0.295139 0.514161 0.668143 O\n0.401053 0.118049 0.432327 O\n0.400549 0.968876 0.579607 O\n0.819232 0.338053 0.103680 O\n0.521767 0.520949 0.728104 O\n0.098947 0.118049 0.932327 O\n0.886520 0.894257 0.789915 O\n0.996395 0.496601 0.160139 O\n0.599451 0.031124 0.420393 O\n0.900549 0.031124 0.920393 O\n0.478233 0.479051 0.271896 O\n0.386520 0.105743 0.710085 O\n0.180768 0.661947 0.896320 O\n0.571714 0.375128 0.106938 F\n0.956665 0.055377 0.238789 F\n0.575060 0.706433 0.084095 F\n0.135455 0.435741 0.503956 F\n0.642560 0.982644 0.882453 F\n0.075060 0.293567 0.415905 F\n0.357440 0.017356 0.117547 F\n0.456665 0.944623 0.261211 F\n0.635455 0.564259 0.996044 F\n0.428286 0.624872 0.893062 F\n0.043335 0.944623 0.761211 F\n0.071714 0.624872 0.393062 F\n0.911339 0.151355 0.456101 F\n0.088661 0.848645 0.543899 F\n0.424940 0.293567 0.915905 F\n0.142560 0.017356 0.617547 F\n0.857440 0.982644 0.382453 F\n0.543335 0.055377 0.738789 F\n0.928286 0.375128 0.606938 F\n0.364545 0.435741 0.003956 F\n0.411339 0.848645 0.043899 F\n0.864545 0.564259 0.496044 F\n0.588661 0.151355 0.956101 F\n0.924940 0.706433 0.584095 F\n","nsites":110,"nelements":7,"elements":["Mg","H","C","S","N","O","F"],"chemical_system":"C-F-H-Mg-N-O-S","density":1.3637065505574382,"density_atomic":0.061983220937270135,"volume":1774.6738284434275,"volume_molar":9.715759634522195,"formula_full":"Mg2 H32 C8 S8 N4 O32 F24","formula_reduced":"MgH16C4S4N2(O4F3)4","formula_anonymous":"AB2C4D4E12F16G16","energy":-585.59986671,"energy_per_atom":-5.323635151909091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-552.52786671,"band_gap":1.5647000000000002,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.1385156,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.371000Z","spacegroup":14},{"id":"mp-698381","created_at":"2022-09-04T14:39:13.050918Z","structure_string":"H48 Ru4 C16 S8 N8 Cl8 O20\n1.0\n13.782772 0.000000 0.000000\n0.000000 9.007865 0.000000\n0.000000 2.734469 11.697517\nH Ru C S N Cl O\n48 4 16 8 8 8 20\ndirect\n0.595644 0.911696 0.672312 H\n0.095644 0.088304 0.827688 H\n0.404356 0.088304 0.327688 H\n0.904356 0.911696 0.172312 H\n0.587750 0.828401 0.550429 H\n0.087750 0.171599 0.949571 H\n0.412250 0.171599 0.449571 H\n0.912250 0.828401 0.050429 H\n0.678783 0.760184 0.659372 H\n0.178783 0.239816 0.840628 H\n0.321217 0.239816 0.340628 H\n0.821217 0.760184 0.159372 H\n0.548561 0.751157 0.888334 H\n0.048561 0.248843 0.611666 H\n0.451439 0.248843 0.111666 H\n0.951439 0.751157 0.388334 H\n0.646921 0.635573 0.855323 H\n0.146921 0.364427 0.644677 H\n0.353079 0.364427 0.144677 H\n0.853079 0.635573 0.355323 H\n0.534181 0.547939 0.912642 H\n0.034181 0.452061 0.587358 H\n0.465819 0.452061 0.087358 H\n0.965819 0.547939 0.412642 H\n0.814892 0.194817 0.799276 H\n0.314892 0.805183 0.700724 H\n0.185108 0.805183 0.200724 H\n0.685108 0.194817 0.299276 H\n0.750982 0.322410 0.870901 H\n0.250982 0.677590 0.629099 H\n0.249018 0.677590 0.129099 H\n0.749018 0.322410 0.370901 H\n0.735269 0.338965 0.719409 H\n0.235269 0.661035 0.780591 H\n0.264731 0.661035 0.280591 H\n0.764731 0.338965 0.219409 H\n0.741476 0.999204 0.987094 H\n0.241476 0.000796 0.512906 H\n0.258524 0.000796 0.012906 H\n0.758524 0.999204 0.487094 H\n0.614795 0.953543 0.004446 H\n0.114795 0.046457 0.495554 H\n0.385205 0.046457 0.995554 H\n0.885205 0.953543 0.504446 H\n0.658193 0.134038 0.025738 H\n0.158193 0.865962 0.474262 H\n0.341807 0.865962 0.974262 H\n0.841807 0.134038 0.525738 H\n0.465496 0.317594 0.699620 Ru\n0.965496 0.682406 0.800380 Ru\n0.534504 0.682406 0.300380 Ru\n0.034504 0.317594 0.199620 Ru\n0.605238 0.806520 0.641688 C\n0.105238 0.193480 0.858312 C\n0.394762 0.193480 0.358312 C\n0.894762 0.806520 0.141688 C\n0.568032 0.648758 0.858313 C\n0.068032 0.351242 0.641687 C\n0.431968 0.351242 0.141687 C\n0.931968 0.648758 0.358313 C\n0.748240 0.260621 0.802255 C\n0.248240 0.739379 0.697745 C\n0.251760 0.739379 0.197745 C\n0.751760 0.260621 0.302255 C\n0.667591 0.045780 0.977100 C\n0.167591 0.954220 0.522900 C\n0.332409 0.954220 0.022900 C\n0.832409 0.045780 0.477100 C\n0.520398 0.667270 0.716086 S\n0.020398 0.332730 0.783914 S\n0.479602 0.332730 0.283914 S\n0.979602 0.667270 0.216086 S\n0.648235 0.129491 0.828021 S\n0.148235 0.870509 0.671979 S\n0.351765 0.870509 0.171979 S\n0.851765 0.129491 0.328021 S\n0.378594 0.392037 0.597140 N\n0.878594 0.607963 0.902860 N\n0.621406 0.607963 0.402860 N\n0.121406 0.392037 0.097140 N\n0.399082 0.108314 0.725437 N\n0.899082 0.891686 0.774563 N\n0.600918 0.891686 0.274563 N\n0.100918 0.108314 0.225437 N\n0.578181 0.240558 0.571986 Cl\n0.078181 0.759442 0.928014 Cl\n0.421819 0.759442 0.428014 Cl\n0.921819 0.240558 0.071986 Cl\n0.367863 0.385387 0.845669 Cl\n0.867863 0.614613 0.654331 Cl\n0.632137 0.614613 0.154331 Cl\n0.132137 0.385387 0.345669 Cl\n0.553753 0.520545 0.678989 O\n0.053753 0.479455 0.821011 O\n0.446247 0.479455 0.321011 O\n0.946247 0.520545 0.178989 O\n0.558129 0.233617 0.834967 O\n0.058129 0.766383 0.665033 O\n0.441871 0.766383 0.165033 O\n0.941871 0.233617 0.334967 O\n0.314715 0.433104 0.534357 O\n0.814715 0.566896 0.965643 O\n0.685285 0.566896 0.465643 O\n0.185285 0.433104 0.034357 O\n0.444527 0.992788 0.775568 O\n0.944527 0.007212 0.724432 O\n0.555473 0.007212 0.224432 O\n0.055473 0.992788 0.275568 O\n0.314217 0.098970 0.689825 O\n0.814217 0.901030 0.810175 O\n0.685783 0.901030 0.310175 O\n0.185783 0.098970 0.189825 O\n","nsites":112,"nelements":7,"elements":["H","Ru","C","S","N","Cl","O"],"chemical_system":"C-Cl-H-N-O-Ru-S","density":1.8488931120401337,"density_atomic":0.07711980040219751,"volume":1452.285916404013,"volume_molar":7.808812689598713,"formula_full":"H48 Ru4 C16 S8 N8 Cl8 O20","formula_reduced":"H12RuC4S2N2Cl2O5","formula_anonymous":"AB2C2D2E4F5G12","energy":-618.4371641500001,"energy_per_atom":-5.521760394196429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-599.78516415,"band_gap":2.0392,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.3e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:34:39.023000Z","spacegroup":14},{"id":"mp-1202475","created_at":"2022-09-04T14:39:34.577140Z","structure_string":"Ag2 H48 C18 S6 N12 Cl2 O8\n1.0\n10.036843 0.000000 0.000000\n-1.058948 10.236707 0.000000\n-2.988439 -0.476201 10.505488\nAg H C S N Cl O\n2 48 18 6 12 2 8\ndirect\n0.533361 0.152745 0.451142 Ag\n0.466639 0.847255 0.548858 Ag\n0.746808 0.886358 0.735680 H\n0.253192 0.113642 0.264320 H\n0.255957 0.278854 0.715753 H\n0.744043 0.721146 0.284247 H\n0.590539 0.119473 0.223424 H\n0.409461 0.880527 0.776576 H\n0.921142 0.203701 0.808320 H\n0.078858 0.796299 0.191680 H\n0.478524 0.505057 0.607896 H\n0.521476 0.494943 0.392104 H\n0.845175 0.329283 0.139999 H\n0.154825 0.670717 0.860001 H\n0.002638 0.015440 0.898586 H\n0.997362 0.984560 0.101414 H\n0.006161 0.030130 0.737578 H\n0.993839 0.969870 0.262422 H\n0.980050 0.872014 0.798609 H\n0.019950 0.127986 0.201391 H\n0.826837 0.394615 0.832127 H\n0.173163 0.605385 0.167873 H\n0.654177 0.314666 0.774045 H\n0.345823 0.685334 0.225955 H\n0.750703 0.360696 0.664482 H\n0.249297 0.639304 0.335518 H\n0.167599 0.072194 0.640503 H\n0.832401 0.927806 0.359497 H\n0.236603 0.087681 0.507861 H\n0.763397 0.912319 0.492139 H\n0.077470 0.154244 0.504952 H\n0.922530 0.845756 0.495048 H\n0.500694 0.552089 0.817200 H\n0.499306 0.447911 0.182800 H\n0.462505 0.382707 0.838231 H\n0.537495 0.617293 0.161769 H\n0.324433 0.483458 0.794332 H\n0.675567 0.516542 0.205668 H\n0.536102 0.124962 0.005506 H\n0.463898 0.875038 0.994494 H\n0.717890 0.119853 0.025021 H\n0.282110 0.880147 0.974979 H\n0.645600 0.272883 0.015579 H\n0.354400 0.727117 0.984421 H\n0.936417 0.503087 0.338816 H\n0.063583 0.496913 0.661184 H\n0.021819 0.365563 0.403851 H\n0.978181 0.634437 0.596149 H\n0.049925 0.431585 0.262333 H\n0.950075 0.568415 0.737667 H\n0.740115 0.081503 0.744524 C\n0.259885 0.918497 0.255476 C\n0.956869 0.973421 0.801120 C\n0.043131 0.026579 0.198880 C\n0.758590 0.324229 0.760106 C\n0.241410 0.675771 0.239894 C\n0.343341 0.339174 0.575052 C\n0.656659 0.660826 0.424948 C\n0.181112 0.137043 0.565218 C\n0.818888 0.862957 0.434782 C\n0.425844 0.465830 0.780901 C\n0.574156 0.534170 0.219099 C\n0.763663 0.247659 0.276522 C\n0.236337 0.752341 0.723478 C\n0.640246 0.173919 0.052049 C\n0.359754 0.826081 0.947951 C\n0.972719 0.410998 0.315255 C\n0.027281 0.589002 0.684745 C\n0.560061 0.067840 0.687361 S\n0.439939 0.932160 0.312639 S\n0.351852 0.318630 0.420237 S\n0.648148 0.681370 0.579763 S\n0.775557 0.240994 0.435367 S\n0.224443 0.759006 0.564633 S\n0.806657 0.973877 0.760828 N\n0.193343 0.026123 0.239172 N\n0.814934 0.198877 0.775006 N\n0.185066 0.801123 0.224994 N\n0.262231 0.257261 0.626006 N\n0.737769 0.742739 0.373994 N\n0.418714 0.441441 0.648006 N\n0.581286 0.558559 0.351994 N\n0.658755 0.177539 0.188567 N\n0.341245 0.822461 0.811433 N\n0.859610 0.321897 0.235439 N\n0.140390 0.678103 0.764561 N\n0.819379 0.676062 0.012120 Cl\n0.180621 0.323938 0.987880 Cl\n0.859229 0.728792 0.145915 O\n0.140771 0.271208 0.854085 O\n0.776312 0.535915 0.009423 O\n0.223688 0.464085 0.990577 O\n0.940974 0.699619 0.963067 O\n0.059026 0.300381 0.036933 O\n0.704777 0.742394 0.936811 O\n0.295223 0.257606 0.063189 O\n","nsites":96,"nelements":7,"elements":["Ag","H","C","S","N","Cl","O"],"chemical_system":"Ag-C-Cl-H-N-O-S","density":1.5994691607548883,"density_atomic":0.08894009691203139,"volume":1079.3781807428363,"volume_molar":6.771007643443834,"formula_full":"Ag2 H48 C18 S6 N12 Cl2 O8","formula_reduced":"AgH24C9S3N6ClO4","formula_anonymous":"ABC3D4E6F9G24","energy":-532.4970723399999,"energy_per_atom":-5.546844503541666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-518.42307234,"band_gap":3.3139,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.2e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:34:43.639000Z","spacegroup":2},{"id":"mp-18401","created_at":"2022-09-04T14:39:32.299626Z","structure_string":"Na1 Al6 Fe3 Si6 B3 O30 F1\n1.0\n5.229289 -8.011433 0.000000\n5.229289 8.011433 0.000000\n-7.044476 0.000000 6.473320\nNa Al Fe Si B O F\n1 6 3 6 3 30 1\ndirect\n0.781643 0.781643 0.781643 Na\n0.436270 0.095486 0.654254 Al\n0.654254 0.436270 0.095486 Al\n0.436270 0.654254 0.095486 Al\n0.654254 0.095486 0.436270 Al\n0.095486 0.654254 0.436270 Al\n0.095486 0.436270 0.654254 Al\n0.450933 0.245218 0.450933 Fe\n0.245218 0.450933 0.450933 Fe\n0.450933 0.450933 0.245218 Fe\n0.193995 0.003435 0.810731 Si\n0.810731 0.193995 0.003435 Si\n0.003435 0.193995 0.810731 Si\n0.193995 0.810731 0.003435 Si\n0.810731 0.003435 0.193995 Si\n0.003435 0.810731 0.193995 Si\n0.435091 0.435091 0.767659 B\n0.435091 0.767659 0.435091 B\n0.767659 0.435091 0.435091 B\n0.349175 0.829102 0.498822 O\n0.829102 0.498822 0.349175 O\n0.498822 0.349175 0.829102 O\n0.498822 0.829102 0.349175 O\n0.829102 0.349175 0.498822 O\n0.349175 0.498822 0.829102 O\n0.638748 0.211506 0.924735 O\n0.211506 0.924735 0.638748 O\n0.924735 0.638748 0.211506 O\n0.924735 0.211506 0.638748 O\n0.211506 0.638748 0.924735 O\n0.638748 0.924735 0.211506 O\n0.030976 0.414785 0.229923 O\n0.414785 0.229923 0.030976 O\n0.229923 0.030976 0.414785 O\n0.229923 0.414785 0.030976 O\n0.414785 0.030976 0.229923 O\n0.454326 0.454326 0.637620 O\n0.637620 0.454326 0.454326 O\n0.454326 0.637620 0.454326 O\n0.208111 0.608054 0.608054 O\n0.608054 0.208111 0.608054 O\n0.608054 0.608054 0.208111 O\n0.833565 0.833565 0.113294 O\n0.113294 0.833565 0.833565 O\n0.833565 0.113294 0.833565 O\n0.738535 0.012371 0.012371 O\n0.012371 0.738535 0.012371 O\n0.012371 0.012371 0.738535 O\n0.030976 0.229923 0.414785 O\n0.230282 0.230282 0.230282 F\n","nsites":50,"nelements":7,"elements":["Na","Al","Fe","Si","B","O","F"],"chemical_system":"Al-B-F-Fe-Na-O-Si","density":3.2217765908750575,"density_atomic":0.09218496248459393,"volume":542.3878109008947,"volume_molar":6.5326714875069,"formula_full":"Na1 Al6 Fe3 Si6 B3 O30 F1","formula_reduced":"NaAl6Fe3Si6B3O30F","formula_anonymous":"ABC3D3E6F6G30","energy":-402.31558381,"energy_per_atom":-8.0463116762,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-374.47558381,"band_gap":2.5556,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.9997982,"is_theoretical":false,"updated_at":"2021-11-28T01:34:39.113000Z","spacegroup":160},{"id":"mp-1202301","created_at":"2022-09-04T14:40:07.413009Z","structure_string":"P4 H72 Pt4 C24 S12 Cl4 F24\n1.0\n25.112824 0.000000 0.000000\n0.000000 8.747135 0.000000\n0.000000 2.113189 8.564123\nP H Pt C S Cl F\n4 72 4 24 12 4 24\ndirect\n0.337890 0.985719 0.024295 P\n0.837890 0.514281 0.975705 P\n0.662110 0.014281 0.975705 P\n0.162110 0.485719 0.024295 P\n0.489420 0.046186 0.659241 H\n0.989420 0.453814 0.340759 H\n0.510580 0.953814 0.340759 H\n0.010580 0.546186 0.659241 H\n0.527707 0.064689 0.825985 H\n0.027707 0.435311 0.174015 H\n0.472293 0.935311 0.174015 H\n0.972293 0.564689 0.825985 H\n0.455582 0.058081 0.836320 H\n0.955582 0.441919 0.163680 H\n0.544418 0.941919 0.163680 H\n0.044418 0.558081 0.836320 H\n0.502813 0.490968 0.845896 H\n0.002813 0.009032 0.154104 H\n0.497187 0.509032 0.154104 H\n0.997187 0.990968 0.845896 H\n0.463758 0.324606 0.949001 H\n0.963758 0.175394 0.050999 H\n0.536242 0.675394 0.050999 H\n0.036242 0.824606 0.949001 H\n0.534693 0.305897 0.927278 H\n0.034693 0.194103 0.072722 H\n0.465307 0.694103 0.072722 H\n0.965307 0.805897 0.927278 H\n0.362742 0.588616 0.177948 H\n0.862742 0.911384 0.822052 H\n0.637258 0.411384 0.822052 H\n0.137258 0.088616 0.177948 H\n0.369879 0.380392 0.188262 H\n0.869879 0.119608 0.811738 H\n0.630121 0.619608 0.811738 H\n0.130121 0.880392 0.188262 H\n0.304975 0.472685 0.162200 H\n0.804975 0.027315 0.837800 H\n0.695025 0.527315 0.837800 H\n0.195025 0.972685 0.162200 H\n0.421896 0.781611 0.558895 H\n0.921896 0.718389 0.441105 H\n0.578104 0.218389 0.441105 H\n0.078104 0.281611 0.558895 H\n0.354813 0.750026 0.502672 H\n0.854813 0.749974 0.497328 H\n0.645187 0.249974 0.497328 H\n0.145187 0.250026 0.502672 H\n0.367214 0.813828 0.679489 H\n0.867214 0.686172 0.320511 H\n0.632786 0.186172 0.320511 H\n0.132786 0.313828 0.679489 H\n0.316060 0.392566 0.856462 H\n0.816060 0.107434 0.143538 H\n0.683940 0.607434 0.143538 H\n0.183940 0.892566 0.856462 H\n0.308961 0.600102 0.843808 H\n0.808961 0.899898 0.156192 H\n0.691039 0.399898 0.156192 H\n0.191039 0.100102 0.843808 H\n0.292954 0.522732 0.678397 H\n0.792954 0.977268 0.321603 H\n0.707046 0.477268 0.321603 H\n0.207046 0.022732 0.678397 H\n0.291124 0.201952 0.573945 H\n0.791124 0.298048 0.426055 H\n0.708876 0.798048 0.426055 H\n0.208876 0.701952 0.573945 H\n0.265392 0.262620 0.376160 H\n0.765392 0.237380 0.623840 H\n0.734608 0.737380 0.623840 H\n0.234608 0.762620 0.376160 H\n0.328015 0.160326 0.413517 H\n0.828015 0.339674 0.586483 H\n0.671985 0.839674 0.586483 H\n0.171985 0.660326 0.413517 H\n0.412287 0.382058 0.560532 Pt\n0.912287 0.117942 0.439468 Pt\n0.587713 0.617942 0.439468 Pt\n0.087713 0.882058 0.560532 Pt\n0.490200 0.096174 0.761675 C\n0.990200 0.403826 0.238325 C\n0.509800 0.903826 0.238325 C\n0.009800 0.596174 0.761675 C\n0.498174 0.363098 0.872769 C\n0.998174 0.136902 0.127231 C\n0.501826 0.636902 0.127231 C\n0.001826 0.863098 0.872769 C\n0.344537 0.472178 0.215515 C\n0.844537 0.027822 0.784485 C\n0.655463 0.527822 0.784485 C\n0.155463 0.972178 0.215515 C\n0.381952 0.742394 0.601411 C\n0.881952 0.757606 0.398589 C\n0.618048 0.257606 0.398589 C\n0.118048 0.242394 0.601411 C\n0.319223 0.510687 0.779890 C\n0.819223 0.989313 0.220110 C\n0.680777 0.489313 0.220110 C\n0.180777 0.010687 0.779890 C\n0.301228 0.243445 0.450145 C\n0.801228 0.256555 0.549855 C\n0.698772 0.756555 0.549855 C\n0.198772 0.743445 0.450145 C\n0.492538 0.307615 0.689663 S\n0.992538 0.192385 0.310337 S\n0.507462 0.692385 0.310337 S\n0.007462 0.807615 0.689663 S\n0.387855 0.543366 0.719985 S\n0.887855 0.956634 0.280015 S\n0.612145 0.456634 0.280015 S\n0.112145 0.043366 0.719985 S\n0.333093 0.433299 0.422815 S\n0.833093 0.066701 0.577185 S\n0.666907 0.566701 0.577185 S\n0.166907 0.933299 0.422815 S\n0.443161 0.228818 0.394517 Cl\n0.943161 0.271182 0.605483 Cl\n0.556839 0.771182 0.605483 Cl\n0.056839 0.728818 0.394517 Cl\n0.383579 0.869231 0.975685 F\n0.883579 0.630769 0.024315 F\n0.616421 0.130769 0.024315 F\n0.116421 0.369231 0.975685 F\n0.384331 0.119011 0.022614 F\n0.884331 0.380989 0.977386 F\n0.615669 0.880989 0.977386 F\n0.115669 0.619011 0.022614 F\n0.292513 0.852125 0.024252 F\n0.792513 0.647875 0.975748 F\n0.707487 0.147875 0.975748 F\n0.207487 0.352125 0.024252 F\n0.293367 0.101577 0.072398 F\n0.793367 0.398423 0.927602 F\n0.706633 0.898423 0.927602 F\n0.206633 0.601577 0.072398 F\n0.326413 0.063171 0.837870 F\n0.826413 0.436829 0.162130 F\n0.673587 0.936829 0.162130 F\n0.173587 0.563171 0.837870 F\n0.350274 0.907296 0.209720 F\n0.850274 0.592704 0.790280 F\n0.649726 0.092704 0.790280 F\n0.149726 0.407296 0.209720 F\n","nsites":144,"nelements":7,"elements":["P","H","Pt","C","S","Cl","F"],"chemical_system":"C-Cl-F-H-P-Pt-S","density":1.983930225415507,"density_atomic":0.07654524434133768,"volume":1881.2403205333278,"volume_molar":7.867426398360569,"formula_full":"P4 H72 Pt4 C24 S12 Cl4 F24","formula_reduced":"PH18PtC6S3ClF6","formula_anonymous":"ABCD3E6F6G18","energy":-734.8966062100001,"energy_per_atom":-5.103448654236112,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-715.31660621,"band_gap":3.2089,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.019434,"is_theoretical":false,"updated_at":"2021-11-28T01:34:54.124000Z","spacegroup":14},{"id":"mp-1201766","created_at":"2022-09-04T14:39:59.327903Z","structure_string":"Na2 Cu2 H56 C2 S12 N8 O28\n1.0\n15.644135 0.000000 0.000000\n0.000000 6.718798 0.000000\n0.000000 6.063126 10.994284\nNa Cu H C S N O\n2 2 56 2 12 8 28\ndirect\n0.878695 0.198557 0.044479 Na\n0.121305 0.198557 0.544479 Na\n0.694422 0.498522 0.500226 Cu\n0.305578 0.498522 0.000226 Cu\n0.910795 0.606143 0.798821 H\n0.089205 0.606143 0.298821 H\n0.955945 0.633945 0.914641 H\n0.044055 0.633945 0.414641 H\n0.917131 0.865839 0.788287 H\n0.082869 0.865839 0.288287 H\n0.006956 0.731370 0.777857 H\n0.993044 0.731370 0.277857 H\n0.729407 0.043906 0.295463 H\n0.270593 0.043906 0.795463 H\n0.728186 0.293805 0.297333 H\n0.271814 0.293805 0.797333 H\n0.732251 0.046020 0.430671 H\n0.267749 0.046020 0.930671 H\n0.640281 0.122593 0.345880 H\n0.359719 0.122593 0.845880 H\n0.605790 0.862660 0.029628 H\n0.394210 0.862660 0.529628 H\n0.691298 0.982503 0.062394 H\n0.308702 0.982503 0.562394 H\n0.656716 0.091422 0.916693 H\n0.343284 0.091422 0.416693 H\n0.596800 0.119209 0.021055 H\n0.403200 0.119209 0.521055 H\n0.656490 0.872678 0.643540 H\n0.343510 0.872678 0.143540 H\n0.562591 0.000750 0.645305 H\n0.437409 0.000750 0.145305 H\n0.560145 0.761009 0.633451 H\n0.439855 0.761009 0.133451 H\n0.590763 0.747645 0.766166 H\n0.409237 0.747645 0.266166 H\n0.066927 0.289984 0.973660 H\n0.933073 0.289984 0.473660 H\n0.985046 0.994925 0.902683 H\n0.014954 0.994925 0.402683 H\n0.084765 0.923211 0.982031 H\n0.915235 0.923211 0.482031 H\n0.076988 0.166014 0.833388 H\n0.923012 0.166014 0.333388 H\n0.936149 0.561866 0.124884 H\n0.063851 0.561866 0.624884 H\n0.020228 0.444881 0.117867 H\n0.979772 0.444881 0.617867 H\n0.725607 0.523909 0.950791 H\n0.274393 0.523909 0.450791 H\n0.778546 0.548642 0.047243 H\n0.221454 0.548642 0.547243 H\n0.793826 0.768830 0.627025 H\n0.206174 0.768830 0.127025 H\n0.791857 0.004031 0.628350 H\n0.208143 0.004031 0.128350 H\n0.464605 0.316718 0.844350 H\n0.535395 0.316718 0.344350 H\n0.485177 0.197448 0.766430 H\n0.514823 0.197448 0.266430 H\n0.043379 0.064218 0.920182 C\n0.956621 0.064218 0.420182 C\n0.577802 0.603559 0.389377 S\n0.422198 0.603559 0.889377 S\n0.691032 0.320656 0.701324 S\n0.308968 0.320656 0.201324 S\n0.823374 0.567468 0.417851 S\n0.176626 0.567468 0.917851 S\n0.475984 0.505568 0.508793 S\n0.524016 0.505568 0.008793 S\n0.817175 0.265762 0.755665 S\n0.182825 0.265762 0.255665 S\n0.812497 0.722655 0.232480 S\n0.187503 0.722655 0.732480 S\n0.948011 0.709652 0.820843 N\n0.051989 0.709652 0.320843 N\n0.707761 0.125382 0.342659 N\n0.292239 0.125382 0.842659 N\n0.638125 0.013334 0.007128 N\n0.361875 0.013334 0.507128 N\n0.592375 0.846355 0.671708 N\n0.407625 0.846355 0.171708 N\n0.477257 0.628607 0.580296 O\n0.522743 0.628607 0.080296 O\n0.398242 0.565348 0.430673 O\n0.601758 0.565348 0.930673 O\n0.479864 0.254669 0.592174 O\n0.520136 0.254669 0.092174 O\n0.861048 0.491710 0.707166 O\n0.138952 0.491710 0.207166 O\n0.858875 0.132979 0.702644 O\n0.141125 0.132979 0.202644 O\n0.817552 0.139959 0.889498 O\n0.182448 0.139959 0.389498 O\n0.763431 0.579957 0.193597 O\n0.236569 0.579957 0.693597 O\n0.901555 0.761518 0.182114 O\n0.098445 0.761518 0.682114 O\n0.769725 0.948506 0.187734 O\n0.230275 0.948506 0.687734 O\n0.016859 0.202652 0.972240 O\n0.983141 0.202652 0.472240 O\n0.960668 0.469774 0.090207 O\n0.039332 0.469774 0.590207 O\n0.784152 0.510090 0.981276 O\n0.215848 0.510090 0.481276 O\n0.763614 0.915886 0.593702 O\n0.236386 0.915886 0.093702 O\n0.469729 0.165885 0.849096 O\n0.530271 0.165885 0.349096 O\n","nsites":110,"nelements":7,"elements":["Na","Cu","H","C","S","N","O"],"chemical_system":"C-Cu-H-N-Na-O-S","density":1.7219648177431437,"density_atomic":0.09518808606088393,"volume":1155.6068049276894,"volume_molar":6.326569856807643,"formula_full":"Na2 Cu2 H56 C2 S12 N8 O28","formula_reduced":"NaCuH28CS6(N2O7)2","formula_anonymous":"ABCD4E6F14G28","energy":-581.71513342,"energy_per_atom":-5.288319394727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-562.47913342,"band_gap":3.3458,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:44.477000Z","spacegroup":7},{"id":"mp-1233282","created_at":"2022-09-04T14:40:06.856584Z","structure_string":"Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.565705 0.009201 -0.003082\n0.009840 -7.988400 -0.008776\n3.781004 3.995037 7.338216\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.391655 0.891074 0.782748 Mg\n0.008042 0.508495 0.016255 Zn\n0.454132 0.747268 0.128180 H\n0.675182 0.383482 0.130248 H\n0.292255 0.234860 0.803817 H\n0.510134 0.565555 0.800105 H\n0.656520 0.888817 0.311176 H\n0.656180 0.424392 0.312959 H\n0.301903 0.113846 0.614424 H\n0.308869 0.500083 0.612696 H\n0.674721 0.747817 0.127648 H\n0.454227 0.382458 0.130021 H\n0.507767 0.233863 0.798453 H\n0.290878 0.563595 0.798093 H\n0.948138 0.788965 0.898098 H\n0.950369 0.109463 0.898490 H\n0.059151 0.209562 0.115626 H\n0.056293 0.906740 0.115278 H\n0.923545 0.817527 0.635284 H\n0.712076 0.818054 0.635246 H\n0.292228 0.184354 0.369841 H\n0.077720 0.184284 0.369668 H\n0.567897 0.068379 0.135487 Pt\n0.926892 0.321069 0.643949 C\n0.717082 0.320637 0.643627 C\n0.300967 0.697807 0.394701 C\n0.093912 0.696747 0.394583 C\n0.586448 0.832044 0.171871 N\n0.586540 0.341970 0.173579 N\n0.373051 0.148035 0.749103 N\n0.375185 0.599731 0.747864 N\n0.079841 0.403049 0.802779 O\n0.722626 0.399226 0.802249 O\n0.300828 0.621930 0.241331 O\n0.940564 0.620167 0.241081 O\n0.933228 0.244544 0.495397 O\n0.562256 0.246761 0.494823 O\n0.452861 0.775471 0.550170 O\n0.097456 0.773597 0.549925 O\n0.001749 0.775752 0.009954 O\n0.008102 0.234931 0.010376 O\n0.857887 0.857886 0.715287 O\n0.145974 0.146073 0.291795 O\n","nsites":43,"nelements":7,"elements":["Mg","Zn","H","Pt","C","N","O"],"chemical_system":"C-H-Mg-N-O-Pt-Zn","density":2.252111355245097,"density_atomic":0.09703331582521695,"volume":443.14676494673796,"volume_molar":6.206260920576489,"formula_full":"Mg1 Zn1 H20 Pt1 C4 N4 O12","formula_reduced":"MgZnH20PtC4(NO3)4","formula_anonymous":"ABCD4E4F12G20","energy":-252.05377987,"energy_per_atom":-5.8617158109302325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-242.36577987,"band_gap":1.2155,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:54.207000Z","spacegroup":44},{"id":"mp-1199984","created_at":"2022-09-04T14:46:30.225111Z","structure_string":"B44 H44 C16 S4 I40 N4 F4\n1.0\n10.556242 0.000000 -0.575875\n0.000000 17.499633 0.000000\n0.015929 0.000000 18.418701\nB H C S I N F\n44 44 16 4 40 4 4\ndirect\n0.232133 0.860841 0.899095 B\n0.732133 0.639159 0.399095 B\n0.767867 0.139159 0.100905 B\n0.267867 0.360841 0.600905 B\n0.152688 0.817475 0.972263 B\n0.652688 0.682525 0.472263 B\n0.847312 0.182525 0.027737 B\n0.347312 0.317475 0.527737 B\n0.268226 0.784148 0.040242 B\n0.768226 0.715852 0.540242 B\n0.731774 0.215852 0.959758 B\n0.231774 0.284148 0.459758 B\n0.418970 0.812045 0.010482 B\n0.918970 0.687955 0.510482 B\n0.581030 0.187955 0.989518 B\n0.081030 0.312045 0.489518 B\n0.397526 0.858526 0.923092 B\n0.897526 0.641474 0.423092 B\n0.602474 0.141474 0.076908 B\n0.102474 0.358526 0.576908 B\n0.176728 0.765897 0.889489 B\n0.676728 0.734103 0.389489 B\n0.823272 0.234103 0.110511 B\n0.323272 0.265897 0.610511 B\n0.199416 0.718296 0.975878 B\n0.699416 0.781704 0.475878 B\n0.800584 0.281704 0.024122 B\n0.300584 0.218296 0.524122 B\n0.366501 0.715225 0.999702 B\n0.866501 0.784775 0.499702 B\n0.633499 0.284775 0.000298 B\n0.133499 0.215225 0.500298 B\n0.446752 0.761572 0.928244 B\n0.946752 0.738428 0.428244 B\n0.553248 0.238428 0.071756 B\n0.053248 0.261572 0.571756 B\n0.329668 0.791000 0.859399 B\n0.829668 0.709000 0.359399 B\n0.670332 0.209000 0.140601 B\n0.170332 0.291000 0.640601 B\n0.310392 0.702907 0.906640 B\n0.810392 0.797093 0.406640 B\n0.689608 0.297093 0.093360 B\n0.189608 0.202907 0.593360 B\n0.200814 0.969892 0.017189 H\n0.700814 0.530108 0.517189 H\n0.799186 0.030108 0.982811 H\n0.299186 0.469892 0.482811 H\n0.359554 0.974285 0.023651 H\n0.859554 0.525715 0.523651 H\n0.640446 0.025715 0.976349 H\n0.140446 0.474285 0.476349 H\n0.295435 0.098912 0.174040 H\n0.795435 0.401088 0.674040 H\n0.704565 0.901088 0.825960 H\n0.204565 0.598912 0.325960 H\n0.150712 0.078588 0.216255 H\n0.650712 0.421412 0.716255 H\n0.849288 0.921412 0.783745 H\n0.349288 0.578588 0.283745 H\n0.235970 0.001879 0.174193 H\n0.735970 0.498121 0.674193 H\n0.764030 0.998121 0.825807 H\n0.264030 0.501879 0.325807 H\n0.156063 0.988351 0.346947 H\n0.656063 0.511649 0.846947 H\n0.843937 0.011649 0.653053 H\n0.343937 0.488351 0.153053 H\n0.303120 0.946885 0.379024 H\n0.803120 0.553115 0.879024 H\n0.696880 0.053115 0.620976 H\n0.196880 0.446885 0.120976 H\n0.232425 0.917966 0.291923 H\n0.732425 0.582034 0.791923 H\n0.767575 0.082034 0.708077 H\n0.267575 0.417966 0.208077 H\n0.437671 0.940273 0.228174 H\n0.937671 0.559727 0.728174 H\n0.562329 0.059727 0.771826 H\n0.062329 0.440273 0.271826 H\n0.523806 0.971587 0.310169 H\n0.023807 0.528413 0.810169 H\n0.476193 0.028413 0.689831 H\n0.976194 0.471587 0.189831 H\n0.525114 0.029318 0.229773 H\n0.025114 0.470682 0.729773 H\n0.474886 0.970682 0.770227 H\n0.974886 0.529318 0.270227 H\n0.288558 0.870244 0.991171 C\n0.788558 0.629756 0.491171 C\n0.711442 0.129756 0.008829 C\n0.211442 0.370244 0.508829 C\n0.244181 0.055832 0.204421 C\n0.744181 0.444168 0.704421 C\n0.755819 0.944168 0.795579 C\n0.255819 0.555832 0.295579 C\n0.246579 0.965309 0.330443 C\n0.746579 0.534691 0.830443 C\n0.753421 0.034691 0.669557 C\n0.253421 0.465309 0.169557 C\n0.468596 0.989802 0.261003 C\n0.968596 0.510198 0.761003 C\n0.531404 0.010198 0.738997 C\n0.031404 0.489802 0.238997 C\n0.332726 0.041237 0.289451 S\n0.832726 0.458763 0.789451 S\n0.667274 0.958763 0.710549 S\n0.167274 0.541237 0.210549 S\n0.159186 0.961119 0.842775 I\n0.659186 0.538881 0.342775 I\n0.840814 0.038881 0.157225 I\n0.340814 0.461119 0.657225 I\n0.970255 0.858627 0.002932 I\n0.470255 0.641373 0.502932 I\n0.029745 0.141373 0.997068 I\n0.529745 0.358627 0.497068 I\n0.225425 0.787642 0.153509 I\n0.725425 0.712358 0.653509 I\n0.774575 0.212358 0.846491 I\n0.274575 0.287642 0.346491 I\n0.571176 0.853181 0.083051 I\n0.071176 0.646819 0.583051 I\n0.428824 0.146819 0.916949 I\n0.928824 0.353181 0.416949 I\n0.020364 0.740987 0.811824 I\n0.520364 0.759013 0.311824 I\n0.979636 0.259013 0.188176 I\n0.479636 0.240987 0.688176 I\n0.067581 0.630439 0.007352 I\n0.567581 0.869561 0.507352 I\n0.932419 0.369561 0.992648 I\n0.432419 0.130439 0.492648 I\n0.460384 0.625429 0.063224 I\n0.960384 0.874571 0.563224 I\n0.539616 0.374571 0.936776 I\n0.039616 0.125429 0.436776 I\n0.639128 0.734525 0.901059 I\n0.139128 0.765475 0.401059 I\n0.360872 0.265475 0.098941 I\n0.860872 0.234525 0.598941 I\n0.370410 0.796775 0.745325 I\n0.870410 0.703225 0.245325 I\n0.629590 0.203225 0.254675 I\n0.129590 0.296775 0.754675 I\n0.325069 0.593619 0.851847 I\n0.825069 0.906381 0.351847 I\n0.674931 0.406381 0.148153 I\n0.174931 0.093619 0.648153 I\n0.282098 0.940083 0.028961 N\n0.782098 0.559917 0.528961 N\n0.717902 0.059917 0.971039 N\n0.217902 0.440083 0.471039 N\n0.473705 0.918850 0.907389 F\n0.973705 0.581150 0.407389 F\n0.526295 0.081150 0.092611 F\n0.026295 0.418850 0.592611 F\n","nsites":156,"nelements":7,"elements":["B","H","C","S","I","N","F"],"chemical_system":"B-C-F-H-I-N-S","density":2.951826151305294,"density_atomic":0.04584656823302496,"volume":3402.65380839623,"volume_molar":13.135423199815492,"formula_full":"B44 H44 C16 S4 I40 N4 F4","formula_reduced":"B11H11C4SI10NF","formula_anonymous":"ABCD4E10F11G11","energy":-771.07338931,"energy_per_atom":-4.9427781366025645,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-750.60938931,"band_gap":2.213,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005873,"is_theoretical":false,"updated_at":"2021-11-28T01:37:39.836000Z","spacegroup":14},{"id":"mp-696056","created_at":"2022-09-04T14:42:12.842639Z","structure_string":"K4 H8 Pt2 C12 S12 N12 O4\n1.0\n11.322091 0.000000 0.000000\n0.000000 7.414152 0.000000\n0.000000 1.959602 11.297948\nK H Pt C S N O\n4 8 2 12 12 12 4\ndirect\n0.346857 0.893654 0.499993 K\n0.846857 0.606346 0.500007 K\n0.653143 0.106346 0.500007 K\n0.153143 0.393654 0.499993 K\n0.408771 0.377965 0.450428 H\n0.908771 0.122035 0.549572 H\n0.591229 0.622035 0.549572 H\n0.091229 0.877965 0.450428 H\n0.423346 0.300881 0.584263 H\n0.923346 0.199119 0.415737 H\n0.576654 0.699119 0.415737 H\n0.076654 0.800881 0.584263 H\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.324563 0.563769 0.766224 C\n0.824563 0.936231 0.233776 C\n0.675437 0.436231 0.233776 C\n0.175437 0.063769 0.766224 C\n0.406508 0.654637 0.238572 C\n0.906508 0.845363 0.761428 C\n0.593492 0.345363 0.761428 C\n0.093492 0.154637 0.238572 C\n0.440537 0.169055 0.220524 C\n0.940537 0.330945 0.779476 C\n0.559463 0.830945 0.779476 C\n0.059463 0.669055 0.220524 C\n0.320962 0.624486 0.898696 S\n0.820962 0.875514 0.101304 S\n0.679038 0.375514 0.101304 S\n0.179038 0.124486 0.898696 S\n0.479240 0.743746 0.117003 S\n0.979240 0.756254 0.882997 S\n0.520760 0.256254 0.882997 S\n0.020760 0.243746 0.117003 S\n0.361177 0.292398 0.114087 S\n0.861177 0.207602 0.885913 S\n0.638823 0.707602 0.885913 S\n0.138823 0.792398 0.114087 S\n0.320462 0.530042 0.669595 N\n0.820462 0.969958 0.330405 N\n0.679538 0.469958 0.330405 N\n0.179538 0.030042 0.669595 N\n0.356827 0.601396 0.328485 N\n0.856827 0.898604 0.671515 N\n0.643173 0.398604 0.671515 N\n0.143173 0.101396 0.328485 N\n0.490000 0.075174 0.299001 N\n0.990000 0.424826 0.700999 N\n0.510000 0.924826 0.700999 N\n0.010000 0.575174 0.299001 N\n0.413439 0.262978 0.507425 O\n0.913439 0.237022 0.492575 O\n0.586561 0.737022 0.492575 O\n0.086561 0.762978 0.507425 O\n","nsites":54,"nelements":7,"elements":["K","H","Pt","C","S","N","O"],"chemical_system":"C-H-K-N-O-Pt-S","density":2.3035038105891847,"density_atomic":0.05693850523560103,"volume":948.3915985598491,"volume_molar":10.576569818757084,"formula_full":"K4 H8 Pt2 C12 S12 N12 O4","formula_reduced":"K2H4PtC6S6(N3O)2","formula_anonymous":"AB2C2D4E6F6G6","energy":-348.15684253,"energy_per_atom":-6.447348935740741,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-335.04084253,"band_gap":1.5465,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":7.3e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:35:49.321000Z","spacegroup":14}]}