{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=76","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=74","results":[{"id":"mp-1215051","created_at":"2022-09-04T14:41:35.371262Z","structure_string":"Ba4 H28 C24 S8 N8 O30\n1.0\n7.022876 3.963882 -1.090938\n7.022876 -3.963882 -1.090938\n0.268948 0.000000 -22.491384\nBa H C S N O\n4 28 24 8 8 30\ndirect\n0.706987 0.968424 0.734353 Ba\n0.293013 0.031576 0.265647 Ba\n0.031576 0.293013 0.765647 Ba\n0.968424 0.706987 0.234353 Ba\n0.669135 0.216143 0.855884 H\n0.330865 0.783857 0.144116 H\n0.783857 0.330865 0.644116 H\n0.216143 0.669135 0.355884 H\n0.571126 0.621087 0.724800 H\n0.428874 0.378913 0.275200 H\n0.378913 0.428874 0.775200 H\n0.621087 0.571126 0.224800 H\n0.398464 0.437785 0.704788 H\n0.601536 0.562215 0.295212 H\n0.562215 0.601536 0.795212 H\n0.437785 0.398464 0.204788 H\n0.199121 0.839977 0.715659 H\n0.800879 0.160023 0.284341 H\n0.160023 0.800879 0.784341 H\n0.839977 0.199121 0.215659 H\n0.295823 0.219921 0.648884 H\n0.704177 0.780079 0.351116 H\n0.780079 0.704177 0.851116 H\n0.219921 0.295823 0.148884 H\n0.352545 0.997842 0.659794 H\n0.647455 0.002158 0.340206 H\n0.002158 0.647455 0.840206 H\n0.997842 0.352545 0.159794 H\n0.869667 0.017373 0.855389 H\n0.130333 0.982627 0.144611 H\n0.982627 0.130333 0.644611 H\n0.017373 0.869667 0.355389 H\n0.249792 0.070595 0.917991 C\n0.750208 0.929405 0.082009 C\n0.929405 0.750208 0.582009 C\n0.070595 0.249792 0.417991 C\n0.161958 0.074530 0.515113 C\n0.838042 0.925470 0.484887 C\n0.925470 0.838042 0.984887 C\n0.074530 0.161958 0.015113 C\n0.482965 0.663787 0.612825 C\n0.517035 0.336213 0.387175 C\n0.336213 0.517035 0.887175 C\n0.663787 0.482965 0.112825 C\n0.374572 0.808947 0.562697 C\n0.625428 0.191053 0.437303 C\n0.191053 0.625428 0.937303 C\n0.808947 0.374572 0.062697 C\n0.280698 0.979620 0.464333 C\n0.719302 0.020380 0.535667 C\n0.020380 0.719302 0.035667 C\n0.979620 0.280698 0.964333 C\n0.408161 0.969662 0.869757 C\n0.591839 0.030338 0.130243 C\n0.030338 0.591839 0.630243 C\n0.969662 0.408161 0.369757 C\n0.756560 0.469630 0.988607 S\n0.243440 0.530370 0.011393 S\n0.530370 0.243440 0.511393 S\n0.469630 0.756560 0.488607 S\n0.299993 0.976309 0.991975 S\n0.700007 0.023691 0.008025 S\n0.023691 0.700007 0.508025 S\n0.976309 0.299993 0.491975 S\n0.228170 0.078195 0.409458 N\n0.771830 0.921805 0.590542 N\n0.921805 0.771830 0.090542 N\n0.078195 0.228170 0.909458 N\n0.213659 0.978995 0.570189 N\n0.786341 0.021005 0.429811 N\n0.021005 0.786341 0.929811 N\n0.978995 0.213659 0.070189 N\n0.782441 0.127344 0.828663 O\n0.217559 0.872656 0.171337 O\n0.872656 0.217559 0.671337 O\n0.127344 0.782441 0.328663 O\n0.102442 0.897558 0.750000 O\n0.897558 0.102442 0.250000 O\n0.415121 0.709094 0.667088 O\n0.584879 0.290906 0.332912 O\n0.290906 0.584879 0.832912 O\n0.709094 0.415121 0.167088 O\n0.489973 0.365562 0.902666 O\n0.510027 0.634438 0.097334 O\n0.634438 0.510027 0.597334 O\n0.365562 0.489973 0.402666 O\n0.561642 0.821916 0.888389 O\n0.438358 0.178084 0.111611 O\n0.178084 0.438358 0.611611 O\n0.821916 0.561642 0.388389 O\n0.401628 0.353357 0.740702 O\n0.598372 0.646643 0.259298 O\n0.646643 0.598372 0.759298 O\n0.353357 0.401628 0.240702 O\n0.352206 0.100511 0.677748 O\n0.647794 0.899489 0.322252 O\n0.899489 0.647794 0.822252 O\n0.100511 0.352206 0.177748 O\n0.377426 0.040842 0.815493 O\n0.622574 0.959158 0.184507 O\n0.959158 0.622574 0.684507 O\n0.040842 0.377426 0.315493 O\n","nsites":102,"nelements":6,"elements":["Ba","H","C","S","N","O"],"chemical_system":"Ba-C-H-N-O-S","density":2.277573068323237,"density_atomic":0.08160668670518163,"volume":1249.8975772474719,"volume_molar":7.379469750752205,"formula_full":"Ba4 H28 C24 S8 N8 O30","formula_reduced":"Ba2H14C12S4N4O15","formula_anonymous":"A2B4C4D12E14F15","energy":-685.7830508400001,"energy_per_atom":-6.723363243529413,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-658.26105084,"band_gap":2.6438,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":6.91e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:22.750000Z","spacegroup":15},{"id":"mp-1233156","created_at":"2022-09-04T14:45:43.335934Z","structure_string":"K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.383813 3.238282 -2.395326\n4.384385 -3.238190 -2.394074\n0.789444 0.001502 -8.538737\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.483260 0.484002 0.453761 K\n0.565323 0.565545 0.766871 Mg\n0.016999 0.509805 0.977079 Ni\n0.509308 0.017288 0.977294 Ni\n0.823921 0.824209 0.732328 H\n0.183762 0.183371 0.307412 H\n0.377026 0.373798 0.168048 H\n0.889940 0.890087 0.248132 Se\n0.114146 0.114371 0.665595 Se\n0.749622 0.749917 0.480341 O\n0.038787 0.038903 0.527731 O\n0.217082 0.790388 0.190826 O\n0.789981 0.217269 0.190835 O\n0.812172 0.216180 0.817567 O\n0.215953 0.812456 0.817460 O\n0.721054 0.721346 0.858897 O\n0.277613 0.276807 0.168322 O\n0.778645 0.778640 0.154133 O\n0.330788 0.331001 0.820033 O\n","nsites":19,"nelements":6,"elements":["K","Mg","Ni","H","Se","O"],"chemical_system":"H-K-Mg-Ni-O-Se","density":3.619181061893572,"density_atomic":0.08253659436880553,"volume":230.20092051654842,"volume_molar":7.296328139116982,"formula_full":"K1 Mg1 Ni2 H3 Se2 O10","formula_reduced":"KMgNi2H3(SeO5)2","formula_anonymous":"ABC2D2E3F10","energy":-108.16475593,"energy_per_atom":-5.6928818910526315,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-96.21275593,"band_gap":1.6715000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9998877,"is_theoretical":true,"updated_at":"2021-11-28T01:37:16.955000Z","spacegroup":8},{"id":"mp-1234654","created_at":"2022-09-04T14:41:35.346376Z","structure_string":"Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.701720 0.677352 0.480651\n4.231710 -7.375435 0.033528\n4.231893 -2.438421 -6.914355\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.677037 0.443345 0.449171 Mg\n0.017296 0.661256 0.665025 V\n0.462705 0.846134 0.843512 V\n0.998475 0.330618 0.336209 V\n0.520867 0.160382 0.151817 Co\n0.912495 0.032040 0.029242 Sn\n0.365155 0.542503 0.538944 Sn\n0.262760 0.242526 0.530825 P\n0.261033 0.960372 0.243563 P\n0.263209 0.532636 0.958384 P\n0.754097 0.466466 0.035197 P\n0.756410 0.030669 0.750397 P\n0.758743 0.748085 0.464233 P\n0.107397 0.126461 0.246190 O\n0.116105 0.512959 0.131414 O\n0.111135 0.235543 0.519477 O\n0.318698 0.070441 0.692982 O\n0.394550 0.289857 0.345100 O\n0.196713 0.424984 0.589733 O\n0.313963 0.922528 0.065765 O\n0.199254 0.782234 0.423130 O\n0.609533 0.635946 0.015270 O\n0.198187 0.590468 0.781560 O\n0.725282 0.291482 0.053892 O\n0.615754 0.006833 0.740094 O\n0.393223 0.967936 0.288633 O\n0.318910 0.694438 0.914366 O\n0.806063 0.420122 0.206432 O\n0.398979 0.351476 0.957009 O\n0.807416 0.202405 0.575525 O\n0.721925 0.053376 0.936671 O\n0.816282 0.569613 0.417907 O\n0.611718 0.738351 0.633275 O\n0.727489 0.930403 0.289229 O\n0.908508 0.746317 0.493912 O\n0.909772 0.492153 0.862274 O\n0.912865 0.860708 0.745519 O\n","nsites":37,"nelements":6,"elements":["Mg","V","Co","Sn","P","O"],"chemical_system":"Co-Mg-O-P-Sn-V","density":3.2967606118620982,"density_atomic":0.07040869719515487,"volume":525.5032613008799,"volume_molar":8.553120565926918,"formula_full":"Mg1 V3 Co1 Sn2 P6 O24","formula_reduced":"MgV3CoSn2(PO4)6","formula_anonymous":"ABC2D3E6F24","energy":-286.71849348,"energy_per_atom":-7.749148472432433,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-263.49249348,"band_gap":0.6647000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0000006,"is_theoretical":true,"updated_at":"2021-11-28T01:35:26.252000Z","spacegroup":1},{"id":"mp-1197210","created_at":"2022-09-04T14:45:56.807609Z","structure_string":"K2 Na4 P6 H14 N6 O16\n1.0\n8.025173 0.076788 1.000568\n1.661693 7.746088 2.041868\n0.095271 0.030009 8.658174\nK Na P H N O\n2 4 6 14 6 16\ndirect\n0.636430 0.702780 0.442676 K\n0.363570 0.297220 0.557324 K\n0.930927 0.986513 0.339832 Na\n0.069073 0.013487 0.660168 Na\n0.146401 0.156009 0.990683 Na\n0.853599 0.843991 0.009317 Na\n0.252933 0.712812 0.154223 P\n0.747067 0.287188 0.845777 P\n0.558171 0.160710 0.154553 P\n0.441829 0.839290 0.845447 P\n0.787737 0.407595 0.132738 P\n0.212263 0.592405 0.867262 P\n0.540900 0.715514 0.093185 H\n0.459100 0.284486 0.906815 H\n0.252640 0.434478 0.127116 H\n0.747360 0.565522 0.872884 H\n0.511635 0.417140 0.229504 H\n0.488365 0.582860 0.770496 H\n0.977552 0.701734 0.630790 H\n0.022448 0.298266 0.369210 H\n0.063411 0.637849 0.476700 H\n0.936589 0.362151 0.523300 H\n0.258152 0.834848 0.400499 H\n0.741848 0.165152 0.599501 H\n0.281233 0.029273 0.343442 H\n0.718767 0.970727 0.656558 H\n0.424839 0.782812 0.048136 N\n0.575161 0.217188 0.951864 N\n0.216776 0.562312 0.067876 N\n0.783224 0.437688 0.932124 N\n0.616063 0.319863 0.217318 N\n0.383937 0.680137 0.782682 N\n0.101070 0.864196 0.132732 O\n0.898930 0.135804 0.867268 O\n0.684283 0.992240 0.210377 O\n0.315717 0.007760 0.789623 O\n0.304698 0.624923 0.323787 O\n0.695302 0.375077 0.676213 O\n0.946861 0.273321 0.187808 O\n0.053139 0.726679 0.812192 O\n0.754999 0.584496 0.169246 O\n0.245001 0.415504 0.830754 O\n0.369090 0.176346 0.206314 O\n0.630910 0.823654 0.793686 O\n0.954208 0.694766 0.523235 O\n0.045792 0.305234 0.476765 O\n0.226045 0.947669 0.429623 O\n0.773955 0.052331 0.570377 O\n","nsites":48,"nelements":6,"elements":["K","Na","P","H","N","O"],"chemical_system":"H-K-N-Na-O-P","density":2.2002171133421413,"density_atomic":0.08955991997198744,"volume":535.9540296040176,"volume_molar":6.724147098259586,"formula_full":"K2 Na4 P6 H14 N6 O16","formula_reduced":"KNa2P3H7N3O8","formula_anonymous":"AB2C3D3E7F8","energy":-297.05120691,"energy_per_atom":-6.188566810625001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-283.89320691,"band_gap":4.7586,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.001798,"is_theoretical":false,"updated_at":"2021-11-28T01:37:10.876000Z","spacegroup":2},{"id":"mp-722272","created_at":"2022-09-04T14:46:00.683624Z","structure_string":"Li4 H24 C6 S2 N12 O14\n1.0\n4.708194 8.673987 0.000000\n-4.708194 8.673987 0.000000\n0.000000 3.040712 7.523386\nLi H C S N O\n4 24 6 2 12 14\ndirect\n0.243283 0.619288 0.661682 Li\n0.380712 0.756717 0.838318 Li\n0.756717 0.380712 0.338318 Li\n0.619288 0.243283 0.161682 Li\n0.759763 0.644563 0.595879 H\n0.355437 0.240237 0.904121 H\n0.240237 0.355437 0.404121 H\n0.644563 0.759763 0.095879 H\n0.887173 0.736088 0.498714 H\n0.263912 0.112827 0.001286 H\n0.112827 0.263912 0.501286 H\n0.736088 0.887173 0.998714 H\n0.768427 0.494798 0.885469 H\n0.505202 0.231573 0.614531 H\n0.231573 0.505202 0.114531 H\n0.494798 0.768427 0.385469 H\n0.925363 0.443154 0.985846 H\n0.556846 0.074637 0.514154 H\n0.074637 0.556846 0.014154 H\n0.443154 0.925363 0.485846 H\n0.135118 0.076485 0.799191 H\n0.923515 0.864882 0.700809 H\n0.864882 0.923515 0.200809 H\n0.076485 0.135118 0.299191 H\n0.922255 0.187388 0.796959 H\n0.812612 0.077745 0.703041 H\n0.077745 0.812612 0.203041 H\n0.187388 0.922255 0.296959 H\n0.927882 0.585292 0.740591 C\n0.414708 0.072118 0.759409 C\n0.072118 0.414708 0.259409 C\n0.585292 0.927882 0.240591 C\n0.049232 0.950768 0.750000 C\n0.950768 0.049232 0.250000 C\n0.586091 0.413909 0.750000 S\n0.413909 0.586091 0.250000 S\n0.847982 0.665952 0.602177 N\n0.334048 0.152018 0.897823 N\n0.152018 0.334048 0.397823 N\n0.665952 0.847982 0.102177 N\n0.879352 0.485410 0.872827 N\n0.514590 0.120648 0.627173 N\n0.120648 0.514590 0.127173 N\n0.485410 0.879352 0.372827 N\n0.036633 0.089373 0.768063 N\n0.910627 0.963367 0.731937 N\n0.963367 0.910627 0.231937 N\n0.089373 0.036633 0.268063 N\n0.690089 0.331735 0.594317 O\n0.668265 0.309911 0.905683 O\n0.309911 0.668265 0.405683 O\n0.331735 0.690089 0.094317 O\n0.419328 0.430466 0.787431 O\n0.569534 0.580672 0.712569 O\n0.580672 0.569534 0.212569 O\n0.430466 0.419328 0.287431 O\n0.043814 0.602828 0.748415 O\n0.397172 0.956186 0.751585 O\n0.956186 0.397172 0.251585 O\n0.602828 0.043814 0.248415 O\n0.184091 0.815909 0.750000 O\n0.815909 0.184091 0.250000 O\n","nsites":62,"nelements":6,"elements":["Li","H","C","S","N","O"],"chemical_system":"C-H-Li-N-O-S","density":1.5679272364937,"density_atomic":0.10089629823270838,"volume":614.4923162295062,"volume_molar":5.968643910116965,"formula_full":"Li4 H24 C6 S2 N12 O14","formula_reduced":"Li2H12C3SN6O7","formula_anonymous":"AB2C3D6E7F12","energy":-388.54710621,"energy_per_atom":-6.26688880983871,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-374.59710621,"band_gap":5.0205,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:18.972000Z","spacegroup":15},{"id":"mp-573066","created_at":"2022-09-04T14:41:36.072789Z","structure_string":"Cs4 C8 S8 N4 O16 F24\n1.0\n3.570137 11.509721 0.000000\n-3.570137 11.509721 0.000000\n0.000000 0.576739 13.788080\nCs C S N O F\n4 8 8 4 16 24\ndirect\n0.145108 0.388640 0.349696 Cs\n0.388640 0.145108 0.849696 Cs\n0.854892 0.611360 0.650304 Cs\n0.611360 0.854892 0.150304 Cs\n0.499178 0.652717 0.380191 C\n0.872731 0.963160 0.388093 C\n0.036840 0.127269 0.111907 C\n0.652717 0.499178 0.880191 C\n0.347283 0.500822 0.119809 C\n0.127269 0.036840 0.611907 C\n0.500822 0.347283 0.619809 C\n0.963160 0.872731 0.888093 C\n0.295371 0.019039 0.582769 S\n0.213282 0.481176 0.087984 S\n0.518824 0.786718 0.412016 S\n0.786718 0.518824 0.912016 S\n0.481176 0.213282 0.587984 S\n0.704629 0.980961 0.417231 S\n0.019039 0.295371 0.082769 S\n0.980961 0.704629 0.917231 S\n0.523154 0.180656 0.474203 N\n0.476846 0.819344 0.525797 N\n0.819344 0.476846 0.025797 N\n0.180656 0.523154 0.974203 N\n0.961516 0.378022 0.850849 O\n0.275172 0.358752 0.604796 O\n0.993188 0.365750 0.176294 O\n0.634250 0.006812 0.323706 O\n0.038484 0.621978 0.149151 O\n0.621978 0.038484 0.649151 O\n0.358752 0.275172 0.104796 O\n0.378022 0.961516 0.350849 O\n0.827159 0.801825 0.471517 O\n0.641248 0.724828 0.895204 O\n0.198175 0.172841 0.028483 O\n0.801825 0.827159 0.971517 O\n0.006812 0.634250 0.823706 O\n0.365751 0.993188 0.676294 O\n0.724828 0.641248 0.395204 O\n0.172841 0.198175 0.528483 O\n0.873282 0.223202 0.157261 F\n0.485687 0.625542 0.932880 F\n0.514313 0.374458 0.067120 F\n0.234959 0.684360 0.104569 F\n0.933060 0.952258 0.970216 F\n0.454398 0.392399 0.715152 F\n0.545602 0.607601 0.284848 F\n0.807730 0.018839 0.829187 F\n0.684360 0.234959 0.604569 F\n0.981161 0.192270 0.670813 F\n0.018839 0.807730 0.329187 F\n0.952258 0.933061 0.470216 F\n0.047742 0.066940 0.529784 F\n0.392399 0.454398 0.215152 F\n0.374458 0.514313 0.567120 F\n0.126718 0.776798 0.842739 F\n0.765041 0.315640 0.895431 F\n0.315640 0.765041 0.395431 F\n0.223202 0.873282 0.657261 F\n0.776798 0.126718 0.342739 F\n0.192270 0.981161 0.170813 F\n0.625542 0.485687 0.432880 F\n0.607601 0.545602 0.784848 F\n0.066939 0.047742 0.029784 F\n","nsites":64,"nelements":6,"elements":["Cs","C","S","N","O","F"],"chemical_system":"C-Cs-F-N-O-S","density":2.4211957263701307,"density_atomic":0.05648023635564932,"volume":1133.139733994731,"volume_molar":10.662385904476917,"formula_full":"Cs4 C8 S8 N4 O16 F24","formula_reduced":"CsC2S2N(O2F3)2","formula_anonymous":"ABC2D2E4F6","energy":-376.62359542,"energy_per_atom":-5.8847436784375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-353.09959542,"band_gap":5.937399999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":7.83e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:27.193000Z","spacegroup":15},{"id":"mp-759379","created_at":"2022-09-04T14:45:57.880007Z","structure_string":"Li2 Mn2 V2 P4 H4 O20\n1.0\n-6.785674 0.000000 0.000000\n0.144185 7.430715 0.000000\n-0.002192 -3.560382 -7.153200\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.173339 0.616828 0.761668 Li\n0.826661 0.383172 0.238332 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.254899 0.749560 0.249998 V\n0.745101 0.250440 0.750002 V\n0.600351 0.725206 0.951078 P\n0.099663 0.223163 0.454418 P\n0.900337 0.776837 0.545582 P\n0.399649 0.274794 0.048922 P\n0.035241 0.319415 0.974891 H\n0.516072 0.833930 0.497434 H\n0.483928 0.166070 0.502566 H\n0.964759 0.680585 0.025109 H\n0.044465 0.820562 0.704708 O\n0.008098 0.708716 0.353308 O\n0.453285 0.665943 0.790979 O\n0.731047 0.905723 0.972249 O\n0.087794 0.761794 0.040246 O\n0.231222 0.411556 0.489634 O\n0.410329 0.729197 0.444958 O\n0.738683 0.546716 0.922661 O\n0.514151 0.212875 0.861650 O\n0.762976 0.955917 0.581097 O\n0.237024 0.044083 0.418903 O\n0.485849 0.787125 0.138350 O\n0.261317 0.453284 0.077339 O\n0.589671 0.270803 0.555042 O\n0.768778 0.588444 0.510366 O\n0.912206 0.238206 0.959754 O\n0.268953 0.094277 0.027751 O\n0.546715 0.334057 0.209021 O\n0.991902 0.291284 0.646692 O\n0.955535 0.179438 0.295292 O\n","nsites":34,"nelements":6,"elements":["Li","Mn","V","P","H","O"],"chemical_system":"H-Li-Mn-O-P-V","density":3.100978657109271,"density_atomic":0.09426597272449759,"volume":360.68158018555266,"volume_molar":6.388456604166545,"formula_full":"Li2 Mn2 V2 P4 H4 O20","formula_reduced":"LiMnVP2(HO5)2","formula_anonymous":"ABCD2E2F10","energy":-253.73950387,"energy_per_atom":-7.462926584411765,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-233.26350387,"band_gap":0.8792,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.000001,"is_theoretical":true,"updated_at":"2021-11-28T01:37:13.540000Z","spacegroup":2},{"id":"mp-684743","created_at":"2022-09-04T14:41:08.876027Z","structure_string":"Ga1 Ge5 H6 C4 N1 O12\n1.0\n4.652899 6.435495 0.000000\n-4.652899 6.435495 0.000000\n0.000000 6.358323 6.463376\nGa Ge H C N O\n1 5 6 4 1 12\ndirect\n0.750664 0.249336 0.500000 Ga\n0.748107 0.756088 0.754829 Ge\n0.507460 0.501093 0.744937 Ge\n0.498907 0.492540 0.255063 Ge\n0.248715 0.751285 0.500000 Ge\n0.243912 0.251893 0.245171 Ge\n0.811783 0.870322 0.323136 H\n0.654052 0.033088 0.190413 H\n0.228539 0.919011 0.095729 H\n0.966912 0.345948 0.809587 H\n0.129678 0.188217 0.676864 H\n0.080989 0.771461 0.904271 H\n0.034564 0.202811 0.814437 C\n0.797189 0.965436 0.185563 C\n0.174040 0.904548 0.017923 C\n0.095452 0.825960 0.982077 C\n0.972042 0.027958 0.000000 N\n0.004936 0.278020 0.272803 O\n0.721980 0.995064 0.727197 O\n0.716235 0.564844 0.003976 O\n0.719509 0.444638 0.562878 O\n0.566835 0.718242 0.719628 O\n0.555362 0.280491 0.437122 O\n0.281758 0.433165 0.280372 O\n0.435156 0.283765 0.996024 O\n0.418697 0.716146 0.283135 O\n0.288378 0.002705 0.423735 O\n0.283854 0.581303 0.716865 O\n0.997295 0.711622 0.576265 O\n","nsites":29,"nelements":6,"elements":["Ga","Ge","H","C","N","O"],"chemical_system":"C-Ga-Ge-H-N-O","density":2.973003645414805,"density_atomic":0.07492090215908231,"volume":387.0748905081686,"volume_molar":8.03799819069579,"formula_full":"Ga1 Ge5 H6 C4 N1 O12","formula_reduced":"GaGe5H6C4NO12","formula_anonymous":"ABC4D5E6F12","energy":-183.21106543,"energy_per_atom":-6.317622945862069,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-174.60606543,"band_gap":1.4324,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001119,"is_theoretical":true,"updated_at":"2021-11-28T01:35:25.662000Z","spacegroup":5},{"id":"mp-1200274","created_at":"2022-09-04T14:40:35.395355Z","structure_string":"Na4 Sr2 P4 H32 S12 O16\n1.0\n-7.475368 -4.722486 0.000000\n7.475368 -4.722486 0.000000\n1.384902 4.722486 13.107028\nNa Sr P H S O\n4 2 4 32 12 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.437839 0.187839 0.250000 Na\n0.562161 0.812161 0.750000 Na\n0.999056 0.749056 0.250000 Sr\n0.000944 0.250944 0.750000 Sr\n0.602379 0.961259 0.042951 P\n0.418308 0.559428 0.457049 P\n0.397621 0.038741 0.957049 P\n0.581692 0.440572 0.542951 P\n0.610977 0.690217 0.195061 H\n0.995156 0.415916 0.304939 H\n0.389023 0.309783 0.804939 H\n0.004844 0.584084 0.695061 H\n0.643388 0.642093 0.298621 H\n0.843472 0.344767 0.201379 H\n0.356612 0.357907 0.701379 H\n0.156528 0.655233 0.798621 H\n0.033535 0.036135 0.124257 H\n0.411877 0.909278 0.375743 H\n0.966465 0.963865 0.875743 H\n0.588123 0.090722 0.624257 H\n0.124139 0.940400 0.080301 H\n0.360099 0.043838 0.419699 H\n0.875861 0.059600 0.919699 H\n0.639901 0.956162 0.580301 H\n0.701390 0.471538 0.049284 H\n0.922254 0.652105 0.450716 H\n0.298610 0.528462 0.950716 H\n0.077746 0.347895 0.549284 H\n0.754569 0.648715 0.021144 H\n0.127570 0.733425 0.478856 H\n0.245431 0.351285 0.978856 H\n0.872430 0.266575 0.521144 H\n0.223274 0.567774 0.217040 H\n0.850735 0.006235 0.282960 H\n0.776726 0.432226 0.782960 H\n0.149265 0.993765 0.717040 H\n0.306763 0.729692 0.171808 H\n0.057884 0.134955 0.328192 H\n0.693237 0.270308 0.828192 H\n0.942116 0.865045 0.671808 H\n0.549222 0.738376 0.952939 S\n0.285437 0.596282 0.547061 S\n0.450778 0.261624 0.047061 S\n0.714563 0.403718 0.452939 S\n0.849234 0.157185 0.062780 S\n0.594405 0.786454 0.437220 S\n0.150766 0.842815 0.937220 S\n0.405595 0.213546 0.562780 S\n0.569435 0.940545 0.181184 S\n0.259361 0.388251 0.318816 S\n0.430565 0.059455 0.818816 S\n0.740639 0.611749 0.681184 S\n0.667232 0.629854 0.234271 O\n0.895583 0.432961 0.265729 O\n0.332768 0.370146 0.765729 O\n0.104417 0.567039 0.734271 O\n0.109146 0.980172 0.144620 O\n0.335553 0.964526 0.355380 O\n0.890854 0.019828 0.855380 O\n0.664447 0.035474 0.644620 O\n0.808238 0.581113 0.054623 O\n0.026490 0.753615 0.445377 O\n0.191762 0.418887 0.945377 O\n0.973510 0.246385 0.554623 O\n0.192038 0.641289 0.174875 O\n0.966415 0.017163 0.325125 O\n0.807962 0.358711 0.825125 O\n0.033585 0.982837 0.674875 O\n","nsites":70,"nelements":6,"elements":["Na","Sr","P","H","S","O"],"chemical_system":"H-Na-O-P-S-Sr","density":1.9094208249898112,"density_atomic":0.07564157462117391,"volume":925.4170124111259,"volume_molar":7.961416443483525,"formula_full":"Na4 Sr2 P4 H32 S12 O16","formula_reduced":"Na2SrP2H16(S3O4)2","formula_anonymous":"AB2C2D6E8F16","energy":-356.09950643,"energy_per_atom":-5.087135806142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-339.07150643,"band_gap":3.2413,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2846136,"is_theoretical":false,"updated_at":"2021-11-28T01:35:05.414000Z","spacegroup":15},{"id":"mp-772546","created_at":"2022-09-04T14:46:00.987913Z","structure_string":"Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.813055 0.000000 0.000000\n-0.046153 8.979896 0.000000\n-0.026938 -0.026310 10.351717\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.247845 0.917797 0.879490 Na\n0.250293 0.917592 0.380646 Na\n0.000682 0.741954 0.623929 Na\n0.499287 0.741660 0.623725 Na\n0.002015 0.740762 0.124321 Na\n0.498196 0.740611 0.124010 Na\n0.502003 0.258143 0.875039 Na\n0.501489 0.259225 0.377438 Na\n0.998639 0.258815 0.377493 Na\n0.751794 0.084219 0.119709 Na\n0.991987 0.267468 0.877873 Li\n0.752846 0.084765 0.622605 Li\n0.749579 0.637176 0.887850 Mn\n0.750087 0.637478 0.389772 Mn\n0.248896 0.359249 0.612692 Mn\n0.247788 0.360934 0.109132 Mn\n0.245885 0.585627 0.850312 P\n0.249982 0.588267 0.351812 P\n0.753032 0.404591 0.649991 P\n0.749811 0.411417 0.146651 P\n0.755773 0.944785 0.864287 C\n0.750063 0.943977 0.371714 C\n0.248339 0.061135 0.633211 C\n0.249051 0.060942 0.131533 C\n0.250578 0.917152 0.643817 O\n0.250805 0.916946 0.142049 O\n0.750175 0.883501 0.978366 O\n0.750628 0.890206 0.488680 O\n0.749220 0.859453 0.762436 O\n0.750473 0.853793 0.272530 O\n0.065599 0.680786 0.890909 O\n0.432432 0.673819 0.893487 O\n0.066853 0.680515 0.392010 O\n0.434187 0.681015 0.392142 O\n0.248632 0.570226 0.700100 O\n0.750368 0.562478 0.588516 O\n0.249444 0.569716 0.201632 O\n0.749776 0.569412 0.086331 O\n0.236378 0.426345 0.908867 O\n0.761959 0.423504 0.800551 O\n0.250302 0.431684 0.414082 O\n0.752938 0.429152 0.296887 O\n0.568226 0.311193 0.612303 O\n0.932158 0.310657 0.606323 O\n0.564838 0.319746 0.106891 O\n0.931177 0.319400 0.102903 O\n0.245159 0.145252 0.735807 O\n0.248407 0.144706 0.234357 O\n0.249717 0.122773 0.519500 O\n0.247964 0.123079 0.018122 O\n0.767049 0.088478 0.851001 O\n0.749202 0.086423 0.354168 O\n","nsites":52,"nelements":6,"elements":["Na","Li","Mn","P","C","O"],"chemical_system":"C-Li-Mn-Na-O-P","density":2.8407534957080305,"density_atomic":0.0821065400112256,"volume":633.3234842546108,"volume_molar":7.334544555374826,"formula_full":"Na10 Li2 Mn4 P4 C4 O28","formula_reduced":"Na5LiMn2P2(CO7)2","formula_anonymous":"AB2C2D2E5F14","energy":-373.84751271,"energy_per_atom":-7.1893752444230765,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-347.93951271,"band_gap":3.0622000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0048842,"is_theoretical":true,"updated_at":"2021-11-28T01:37:21.502000Z","spacegroup":1},{"id":"mp-1203517","created_at":"2022-09-04T14:46:01.107161Z","structure_string":"Cs4 H24 C8 S8 N4 O16\n1.0\n10.966864 0.000000 0.000000\n0.000000 9.009701 0.000000\n0.000000 5.266610 9.854481\nCs H C S N O\n4 24 8 8 4 16\ndirect\n0.024631 0.718180 0.075681 Cs\n0.475369 0.718180 0.575681 Cs\n0.975369 0.281820 0.924319 Cs\n0.524631 0.281820 0.424319 Cs\n0.793462 0.479559 0.621717 H\n0.706538 0.479559 0.121717 H\n0.206538 0.520441 0.378283 H\n0.293462 0.520441 0.878283 H\n0.926854 0.609171 0.549476 H\n0.573146 0.609171 0.049476 H\n0.073146 0.390829 0.450524 H\n0.426854 0.390829 0.950524 H\n0.787490 0.700619 0.569895 H\n0.712510 0.700619 0.069895 H\n0.212510 0.299381 0.430105 H\n0.287490 0.299381 0.930105 H\n0.659899 0.019907 0.051076 H\n0.840101 0.019907 0.551076 H\n0.340101 0.980093 0.948924 H\n0.159899 0.980093 0.448924 H\n0.563050 0.892250 0.194010 H\n0.936950 0.892250 0.694010 H\n0.436950 0.107750 0.805990 H\n0.063050 0.107750 0.305990 H\n0.562654 0.116648 0.125303 H\n0.937346 0.116648 0.625303 H\n0.437346 0.883352 0.874697 H\n0.062654 0.883352 0.374697 H\n0.827067 0.604240 0.548223 C\n0.672933 0.604240 0.048223 C\n0.172933 0.395760 0.451777 C\n0.327067 0.395760 0.951777 C\n0.618418 0.006649 0.144862 C\n0.881582 0.006649 0.644862 C\n0.381582 0.993351 0.855138 C\n0.118418 0.993351 0.355138 C\n0.778313 0.643365 0.383540 S\n0.721687 0.643365 0.883540 S\n0.221687 0.356635 0.616460 S\n0.278313 0.356635 0.116460 S\n0.738498 0.992596 0.257085 S\n0.761502 0.992596 0.757085 S\n0.261502 0.007404 0.742915 S\n0.238498 0.007404 0.242915 S\n0.818543 0.831809 0.280173 N\n0.681457 0.831809 0.780173 N\n0.181457 0.168191 0.719827 N\n0.318543 0.168191 0.219827 N\n0.849257 0.533293 0.347232 O\n0.650743 0.533293 0.847232 O\n0.150743 0.466707 0.652768 O\n0.349257 0.466707 0.152768 O\n0.645547 0.616837 0.392453 O\n0.854453 0.616837 0.892453 O\n0.354453 0.383163 0.607547 O\n0.145547 0.383163 0.107547 O\n0.816085 0.139414 0.184374 O\n0.683915 0.139414 0.684374 O\n0.183915 0.860586 0.815626 O\n0.316085 0.860586 0.315626 O\n0.681532 0.975219 0.382499 O\n0.818468 0.975219 0.882499 O\n0.318468 0.024781 0.617501 O\n0.181532 0.024781 0.117501 O\n","nsites":64,"nelements":6,"elements":["Cs","H","C","S","N","O"],"chemical_system":"C-Cs-H-N-O-S","density":2.081312143981894,"density_atomic":0.06572844852007201,"volume":973.7031900343094,"volume_molar":9.162152607574438,"formula_full":"Cs4 H24 C8 S8 N4 O16","formula_reduced":"CsH6C2S2NO4","formula_anonymous":"ABC2D2E4F6","energy":-358.9455537,"energy_per_atom":-5.6085242765625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-346.5095537,"band_gap":5.2633,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0061531,"is_theoretical":false,"updated_at":"2021-11-28T01:37:19.483000Z","spacegroup":14},{"id":"mp-1204843","created_at":"2022-09-04T14:46:04.316315Z","structure_string":"Rb4 C8 S8 N4 O20 F24\n1.0\n-8.359162 8.359162 3.877797\n8.359162 -8.359162 3.877797\n8.359162 8.359162 -3.877797\nRb C S N O F\n4 8 8 4 20 24\ndirect\n0.517626 0.916464 0.942630 Rb\n0.973833 0.574996 0.057370 Rb\n0.425004 0.482374 0.398837 Rb\n0.083536 0.026167 0.601163 Rb\n0.611278 0.960386 0.570049 C\n0.390338 0.041230 0.429951 C\n0.958770 0.388722 0.349108 C\n0.039614 0.609662 0.650892 C\n0.124337 0.290426 0.935745 C\n0.354681 0.188592 0.064255 C\n0.811408 0.875663 0.166089 C\n0.709574 0.645319 0.833911 C\n0.730353 0.958882 0.672759 S\n0.286122 0.057593 0.327241 S\n0.942407 0.269647 0.228529 S\n0.041118 0.713878 0.771471 S\n0.045215 0.328239 0.830209 S\n0.498030 0.215006 0.169791 S\n0.784994 0.954785 0.283024 S\n0.671761 0.501970 0.716976 S\n0.947719 0.175000 0.715263 N\n0.459737 0.232456 0.284737 N\n0.767544 0.052281 0.227281 N\n0.825000 0.540263 0.772719 N\n0.630416 0.885515 0.757143 O\n0.128372 0.873273 0.242857 O\n0.126727 0.369584 0.255099 O\n0.114485 0.871628 0.744902 O\n0.720207 0.849424 0.602179 O\n0.247245 0.118028 0.397821 O\n0.881972 0.279793 0.129217 O\n0.150576 0.752755 0.870783 O\n0.919792 0.297053 0.873906 O\n0.423147 0.045886 0.126094 O\n0.954114 0.080208 0.377261 O\n0.702947 0.576853 0.622739 O\n0.220916 0.514535 0.822493 O\n0.692041 0.398423 0.177507 O\n0.601577 0.779084 0.293619 O\n0.485465 0.307959 0.706381 O\n0.609890 0.210230 0.858102 O\n0.352129 0.751788 0.141898 O\n0.248212 0.390110 0.600340 O\n0.789770 0.647871 0.399660 O\n0.436617 0.778674 0.510057 F\n0.268618 0.926561 0.489943 F\n0.073439 0.563383 0.342057 F\n0.221326 0.731382 0.657943 F\n0.712362 0.056683 0.498256 F\n0.558427 0.214106 0.501744 F\n0.785894 0.287638 0.344321 F\n0.943317 0.441573 0.655679 F\n0.593083 0.041488 0.626261 F\n0.415228 0.966822 0.373739 F\n0.033178 0.406917 0.448406 F\n0.958512 0.584772 0.551594 F\n0.206618 0.272810 0.891958 F\n0.380852 0.314660 0.108042 F\n0.685340 0.793382 0.066192 F\n0.727190 0.619148 0.933808 F\n0.974297 0.131072 0.963420 F\n0.167653 0.010877 0.036580 F\n0.989123 0.025703 0.156776 F\n0.868928 0.832347 0.843224 F\n0.252064 0.440422 0.030202 F\n0.410220 0.221863 0.969798 F\n0.778137 0.747936 0.188358 F\n0.559578 0.589780 0.811642 F\n","nsites":68,"nelements":6,"elements":["Rb","C","S","N","O","F"],"chemical_system":"C-F-N-O-Rb-S","density":2.3386329670487007,"density_atomic":0.06273911196676647,"volume":1083.8534028983431,"volume_molar":9.598702581557081,"formula_full":"Rb4 C8 S8 N4 O20 F24","formula_reduced":"RbC2S2NO5F6","formula_anonymous":"ABC2D2E5F6","energy":-387.17704569,"energy_per_atom":-5.6937800836764705,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-360.90504569,"band_gap":0.5979000000000001,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0037186,"is_theoretical":false,"updated_at":"2021-11-28T01:37:19.828000Z","spacegroup":82}]}