{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=total_magnetization&page=86","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=total_magnetization&page=84","results":[{"id":"mp-26079","created_at":"2022-09-04T14:40:59.771350Z","structure_string":"Li12 Cr8 P12 O48\n1.0\n8.727649 0.000000 0.000000\n0.000000 8.671997 0.000000\n0.000000 8.682764 12.205797\nLi Cr P O\n12 8 12 48\ndirect\n0.928534 0.341714 0.712777 Li\n0.268685 0.378841 0.814260 Li\n0.227882 0.044680 0.180943 Li\n0.727882 0.955320 0.319057 Li\n0.768685 0.621159 0.685740 Li\n0.428534 0.658286 0.787223 Li\n0.571466 0.341714 0.212777 Li\n0.231315 0.378841 0.314260 Li\n0.272118 0.044680 0.680943 Li\n0.772118 0.955320 0.819057 Li\n0.731315 0.621159 0.185740 Li\n0.071466 0.658286 0.287223 Li\n0.462630 0.631978 0.611102 Cr\n0.540885 0.133967 0.113071 Cr\n0.040885 0.866033 0.386929 Cr\n0.962630 0.368022 0.888898 Cr\n0.037370 0.631978 0.111102 Cr\n0.959115 0.133967 0.613071 Cr\n0.459115 0.866033 0.886929 Cr\n0.537370 0.368022 0.388898 Cr\n0.751694 0.541246 0.501863 P\n0.899830 0.963202 0.145607 P\n0.607572 0.251624 0.853441 P\n0.399830 0.036798 0.354393 P\n0.107572 0.748376 0.646559 P\n0.251694 0.458754 0.998137 P\n0.748306 0.541246 0.001863 P\n0.892428 0.251624 0.353441 P\n0.600170 0.963202 0.645607 P\n0.392428 0.748376 0.146559 P\n0.100170 0.036798 0.854393 P\n0.248306 0.458754 0.498137 P\n0.140795 0.628246 0.421307 O\n0.354247 0.485692 0.568964 O\n0.399364 0.910855 0.161178 O\n0.091260 0.232220 0.838076 O\n0.843163 0.725746 0.421278 O\n0.575433 0.184067 0.970313 O\n0.666464 0.572841 0.581470 O\n0.944687 0.126482 0.031396 O\n0.737249 0.981114 0.179132 O\n0.771986 0.341215 0.816060 O\n0.022313 0.940032 0.229368 O\n0.486148 0.408683 0.777875 O\n0.986148 0.591317 0.722125 O\n0.522313 0.059968 0.270632 O\n0.271986 0.658785 0.683940 O\n0.237249 0.018886 0.320868 O\n0.444687 0.873518 0.468604 O\n0.166464 0.427159 0.918530 O\n0.075433 0.815933 0.529687 O\n0.343163 0.274254 0.078722 O\n0.899364 0.089145 0.338822 O\n0.591260 0.767780 0.661924 O\n0.640795 0.371754 0.078693 O\n0.854247 0.514308 0.931036 O\n0.145753 0.485692 0.068964 O\n0.359205 0.628246 0.921307 O\n0.408740 0.232220 0.338076 O\n0.100636 0.910855 0.661178 O\n0.656837 0.725746 0.921278 O\n0.924567 0.184067 0.470313 O\n0.833536 0.572841 0.081470 O\n0.555313 0.126482 0.531396 O\n0.762751 0.981114 0.679132 O\n0.728014 0.341215 0.316060 O\n0.477687 0.940032 0.729368 O\n0.013852 0.408683 0.277875 O\n0.513852 0.591317 0.222125 O\n0.977687 0.059968 0.770632 O\n0.228014 0.658785 0.183940 O\n0.262751 0.018886 0.820868 O\n0.055313 0.873518 0.968604 O\n0.333536 0.427159 0.418530 O\n0.424567 0.815933 0.029687 O\n0.156837 0.274254 0.578722 O\n0.908740 0.767780 0.161924 O\n0.600636 0.089145 0.838822 O\n0.645753 0.514308 0.431036 O\n0.859205 0.371754 0.578693 O\n","nsites":80,"nelements":4,"elements":["Li","Cr","P","O"],"chemical_system":"Cr-Li-O-P","density":2.9459377261029474,"density_atomic":0.0865979185237793,"volume":923.8097331176899,"volume_molar":6.954140310365952,"formula_full":"Li12 Cr8 P12 O48","formula_reduced":"Li3Cr2(PO4)3","formula_anonymous":"A2B3C3D12","energy":-615.60631856,"energy_per_atom":-7.695078982,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-566.63831856,"band_gap":2.8178000000000005,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:11.143000Z","spacegroup":14},{"id":"mp-1028769","created_at":"2022-09-04T14:39:12.629882Z","structure_string":"W4 Se6 S2\n1.0\n1.643479 -2.846589 0.000000\n1.643479 2.846589 0.000000\n0.000000 0.000000 37.444283\nW Se S\n4 6 2\ndirect\n0.000000 0.000000 0.093919 W\n0.000000 0.000000 0.469659 W\n0.333333 0.666667 0.281789 W\n0.333333 0.666667 0.657547 W\n0.000000 0.000000 0.327067 Se\n0.000000 0.000000 0.702827 Se\n0.333333 0.666667 0.424382 Se\n0.333333 0.666667 0.514939 Se\n0.000000 0.000000 0.236517 Se\n0.000000 0.000000 0.612251 Se\n0.333333 0.666667 0.052769 S\n0.333333 0.666667 0.135082 S\n","nsites":12,"nelements":3,"elements":["W","Se","S"],"chemical_system":"S-Se-W","density":6.034736915759977,"density_atomic":0.03425127995491902,"volume":350.35187052262586,"volume_molar":17.582235665137897,"formula_full":"W4 Se6 S2","formula_reduced":"W2Se3S","formula_anonymous":"AB2C3","energy":-92.25475536,"energy_per_atom":-7.68789628,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-88.41675536,"band_gap":0.6566000000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:44.111000Z","spacegroup":156},{"id":"mp-572970","created_at":"2022-09-04T14:41:33.597927Z","structure_string":"W8 S8 Cl32\n1.0\n13.637977 0.000000 0.000000\n0.000000 9.605947 0.000000\n0.000000 4.992363 12.491081\nW S Cl\n8 8 32\ndirect\n0.913301 0.629286 0.662434 W\n0.413301 0.370714 0.837566 W\n0.360237 0.955631 0.415789 W\n0.639763 0.044369 0.584211 W\n0.086699 0.370714 0.337566 W\n0.139763 0.955631 0.915789 W\n0.586699 0.629286 0.162434 W\n0.860237 0.044369 0.084211 W\n0.539430 0.494156 0.767709 S\n0.786293 0.010779 0.228244 S\n0.039430 0.505844 0.732291 S\n0.213707 0.989221 0.771756 S\n0.460570 0.505844 0.232291 S\n0.286293 0.989221 0.271756 S\n0.713707 0.010779 0.728244 S\n0.960570 0.494156 0.267709 S\n0.048308 0.129978 0.353775 Cl\n0.058215 0.293313 0.518957 Cl\n0.555742 0.263972 0.549946 Cl\n0.951692 0.870022 0.646225 Cl\n0.944258 0.263972 0.049946 Cl\n0.308998 0.547187 0.858111 Cl\n0.441785 0.293313 0.018957 Cl\n0.507994 0.080105 0.354793 Cl\n0.558215 0.706687 0.981043 Cl\n0.818282 0.615899 0.807487 Cl\n0.749262 0.177237 0.955767 Cl\n0.318282 0.384101 0.692513 Cl\n0.191002 0.547187 0.358111 Cl\n0.683862 0.836667 0.546232 Cl\n0.681718 0.615899 0.307487 Cl\n0.444258 0.736028 0.450054 Cl\n0.250738 0.822763 0.044233 Cl\n0.249262 0.822763 0.544233 Cl\n0.816138 0.836667 0.046232 Cl\n0.451692 0.129978 0.853775 Cl\n0.055742 0.736028 0.950054 Cl\n0.992006 0.080105 0.854793 Cl\n0.691002 0.452813 0.141889 Cl\n0.492006 0.919895 0.645207 Cl\n0.548308 0.870022 0.146225 Cl\n0.750738 0.177237 0.455767 Cl\n0.183862 0.163333 0.953768 Cl\n0.316138 0.163333 0.453768 Cl\n0.181718 0.384101 0.192513 Cl\n0.941785 0.706687 0.481043 Cl\n0.007994 0.919895 0.145207 Cl\n0.808998 0.452813 0.641889 Cl\n","nsites":48,"nelements":3,"elements":["W","S","Cl"],"chemical_system":"Cl-S-W","density":2.9039457571945686,"density_atomic":0.02933263465019657,"volume":1636.4026134174187,"volume_molar":20.530514329232417,"formula_full":"W8 S8 Cl32","formula_reduced":"WSCl4","formula_anonymous":"ABC4","energy":-257.94473873,"energy_per_atom":-5.373848723541666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-234.27273873,"band_gap":2.5644,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:24.685000Z","spacegroup":14},{"id":"mp-1023934","created_at":"2022-09-04T14:39:26.634275Z","structure_string":"Mo1 Se2\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 17.725712\nMo Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.094361 Se\n0.333333 0.666667 0.905639 Se\n","nsites":3,"nelements":2,"elements":["Mo","Se"],"chemical_system":"Mo-Se","density":2.4809439300963136,"density_atomic":0.017656102067916273,"volume":169.91292803248118,"volume_molar":34.10798565184504,"formula_full":"Mo1 Se2","formula_reduced":"MoSe2","formula_anonymous":"AB2","energy":-20.79715566,"energy_per_atom":-6.9323852200000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.85315566,"band_gap":1.4311,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:37.061000Z","spacegroup":187},{"id":"mp-722900","created_at":"2022-09-04T14:40:08.728216Z","structure_string":"Ca16 H48 N16 O80\n1.0\n8.887239 0.000000 0.000000\n0.000000 14.182362 0.000000\n0.000000 0.000000 14.641834\nCa H N O\n16 48 16 80\ndirect\n0.485735 0.268387 0.053032 Ca\n0.014265 0.768387 0.946968 Ca\n0.985735 0.731613 0.446968 Ca\n0.514265 0.231613 0.553032 Ca\n0.514265 0.731613 0.946968 Ca\n0.985735 0.231613 0.053032 Ca\n0.014265 0.268387 0.553032 Ca\n0.485735 0.768387 0.446968 Ca\n0.486837 0.271189 0.801348 Ca\n0.013163 0.771189 0.198652 Ca\n0.986837 0.728811 0.698652 Ca\n0.513163 0.228811 0.301348 Ca\n0.513163 0.728811 0.198652 Ca\n0.986837 0.228811 0.801348 Ca\n0.013163 0.271189 0.301348 Ca\n0.486837 0.771189 0.698652 Ca\n0.591572 0.403738 0.191119 H\n0.908428 0.903738 0.808881 H\n0.091572 0.596262 0.308881 H\n0.408428 0.096262 0.691119 H\n0.408428 0.596262 0.808881 H\n0.091572 0.096262 0.191119 H\n0.908428 0.403738 0.691119 H\n0.591572 0.903738 0.308881 H\n0.740182 0.333542 0.179651 H\n0.759818 0.833542 0.820349 H\n0.240182 0.666458 0.320349 H\n0.259818 0.166458 0.679651 H\n0.259818 0.666458 0.820349 H\n0.240182 0.166458 0.179651 H\n0.759818 0.333542 0.679651 H\n0.740182 0.833542 0.320349 H\n0.415222 0.101533 0.162222 H\n0.084778 0.601533 0.837778 H\n0.915222 0.898467 0.337778 H\n0.584778 0.398467 0.662222 H\n0.584778 0.898467 0.837778 H\n0.915222 0.398467 0.162222 H\n0.084778 0.101533 0.662222 H\n0.415222 0.601533 0.337778 H\n0.429038 0.115353 0.925221 H\n0.070962 0.615353 0.074779 H\n0.929038 0.884647 0.574779 H\n0.570962 0.384647 0.425221 H\n0.570962 0.884647 0.074779 H\n0.929038 0.384647 0.925221 H\n0.070962 0.115353 0.425221 H\n0.429038 0.615353 0.574779 H\n0.604038 0.410327 0.927850 H\n0.895962 0.910327 0.072150 H\n0.104038 0.589673 0.572150 H\n0.395962 0.089673 0.427850 H\n0.395962 0.589673 0.072150 H\n0.104038 0.089673 0.927850 H\n0.895962 0.410327 0.427850 H\n0.604038 0.910327 0.572150 H\n0.756010 0.331024 0.925805 H\n0.743990 0.831024 0.074195 H\n0.256010 0.668976 0.574195 H\n0.243990 0.168976 0.425805 H\n0.243990 0.668976 0.074195 H\n0.256010 0.168976 0.925805 H\n0.743990 0.331024 0.425805 H\n0.756010 0.831024 0.574195 H\n0.737798 0.088108 0.055202 N\n0.762202 0.588108 0.944798 N\n0.237798 0.911892 0.444798 N\n0.262202 0.411892 0.555202 N\n0.262202 0.911892 0.944798 N\n0.237798 0.411892 0.055202 N\n0.762202 0.088108 0.555202 N\n0.737798 0.588108 0.444798 N\n0.730498 0.090527 0.810213 N\n0.769502 0.590527 0.189787 N\n0.230498 0.909473 0.689787 N\n0.269502 0.409473 0.310213 N\n0.269502 0.909473 0.189787 N\n0.230498 0.409473 0.810213 N\n0.769502 0.090527 0.310213 N\n0.730498 0.590527 0.689787 N\n0.872249 0.058571 0.062905 O\n0.627751 0.558571 0.937095 O\n0.372249 0.941429 0.437095 O\n0.127751 0.441429 0.562905 O\n0.127751 0.941429 0.937095 O\n0.372249 0.441429 0.062905 O\n0.627751 0.058571 0.562905 O\n0.872249 0.558571 0.437095 O\n0.626817 0.035689 0.054305 O\n0.873183 0.535689 0.945695 O\n0.126817 0.964311 0.445695 O\n0.373183 0.464311 0.554305 O\n0.373183 0.964311 0.945695 O\n0.126817 0.464311 0.054305 O\n0.873183 0.035689 0.554305 O\n0.626817 0.535689 0.445695 O\n0.721188 0.178869 0.047683 O\n0.778812 0.678869 0.952317 O\n0.221188 0.821131 0.452317 O\n0.278812 0.321131 0.547683 O\n0.278812 0.821131 0.952317 O\n0.221188 0.321131 0.047683 O\n0.778812 0.178869 0.547683 O\n0.721188 0.678869 0.452317 O\n0.862337 0.056117 0.813672 O\n0.637663 0.556117 0.186328 O\n0.362337 0.943883 0.686328 O\n0.137663 0.443883 0.313672 O\n0.137663 0.943883 0.186328 O\n0.362337 0.443883 0.813672 O\n0.637663 0.056117 0.313672 O\n0.862337 0.556117 0.686328 O\n0.614413 0.043024 0.819238 O\n0.885587 0.543024 0.180762 O\n0.114413 0.956976 0.680762 O\n0.385587 0.456976 0.319238 O\n0.385587 0.956976 0.180762 O\n0.114413 0.456976 0.819238 O\n0.885587 0.043024 0.319238 O\n0.614413 0.543024 0.680762 O\n0.720982 0.180815 0.796575 O\n0.779018 0.680815 0.203425 O\n0.220982 0.819185 0.703425 O\n0.279018 0.319185 0.296575 O\n0.279018 0.819185 0.203425 O\n0.220982 0.319185 0.796575 O\n0.779018 0.180815 0.296575 O\n0.720982 0.680815 0.703425 O\n0.615594 0.336529 0.184870 O\n0.884406 0.836529 0.815130 O\n0.115594 0.663471 0.315130 O\n0.384406 0.163471 0.684870 O\n0.384406 0.663471 0.815130 O\n0.115594 0.163471 0.184870 O\n0.884406 0.336529 0.684870 O\n0.615594 0.836529 0.315130 O\n0.395080 0.168882 0.171099 O\n0.104920 0.668882 0.828901 O\n0.895080 0.831118 0.328901 O\n0.604920 0.331118 0.671099 O\n0.604920 0.831118 0.828901 O\n0.895080 0.331118 0.171099 O\n0.104920 0.168882 0.671099 O\n0.395080 0.668882 0.328901 O\n0.389920 0.179861 0.926126 O\n0.110080 0.679861 0.073874 O\n0.889920 0.820139 0.573874 O\n0.610080 0.320139 0.426126 O\n0.610080 0.820139 0.073874 O\n0.889920 0.320139 0.926126 O\n0.110080 0.179861 0.426126 O\n0.389920 0.679861 0.573874 O\n0.616102 0.341655 0.925874 O\n0.883898 0.841655 0.074126 O\n0.116102 0.658345 0.574126 O\n0.383898 0.158345 0.425874 O\n0.383898 0.658345 0.074126 O\n0.116102 0.158345 0.925874 O\n0.883898 0.341655 0.425874 O\n0.616102 0.841655 0.574126 O\n","nsites":160,"nelements":4,"elements":["Ca","H","N","O"],"chemical_system":"Ca-H-N-O","density":1.9738453169966734,"density_atomic":0.08669799977075031,"volume":1845.4866366361075,"volume_molar":6.946112685326008,"formula_full":"Ca16 H48 N16 O80","formula_reduced":"CaH3NO5","formula_anonymous":"ABC3D5","energy":-984.24337012,"energy_per_atom":-6.15152106325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-929.28337012,"band_gap":3.4121,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:48.265000Z","spacegroup":61},{"id":"mp-31908","created_at":"2022-09-04T14:41:16.080729Z","structure_string":"Mn6 Nb12 O22\n1.0\n-3.081263 5.336894 0.000008\n-0.000008 0.000019 15.499863\n6.162509 -0.000009 -0.000003\nMn Nb O\n6 12 22\ndirect\n0.000016 0.250005 0.999999 Mn\n0.666677 0.785034 0.333341 Mn\n0.333339 0.714967 0.666665 Mn\n0.000010 0.750000 0.000009 Mn\n0.666647 0.285032 0.333331 Mn\n0.333340 0.214970 0.666674 Mn\n0.154382 0.425928 0.845616 Nb\n0.154383 0.925930 0.845616 Nb\n0.691230 0.425929 0.845615 Nb\n0.691232 0.925930 0.845614 Nb\n0.154384 0.425929 0.308766 Nb\n0.154383 0.925930 0.308765 Nb\n0.845615 0.074071 0.691233 Nb\n0.845615 0.574069 0.691233 Nb\n0.308765 0.074070 0.154385 Nb\n0.308766 0.574069 0.154382 Nb\n0.845617 0.074071 0.154383 Nb\n0.845615 0.574070 0.154380 Nb\n0.333331 0.348306 0.666664 O\n0.333332 0.848306 0.666667 O\n0.666665 0.151693 0.333331 O\n0.666667 0.651694 0.333331 O\n0.499998 0.000001 0.999999 O\n0.500002 0.499999 0.000004 O\n0.499998 0.000002 0.499998 O\n0.499998 0.499998 0.499998 O\n0.999998 0.000002 0.499999 O\n0.000001 0.499998 0.500000 O\n0.843770 0.342171 0.156232 O\n0.843771 0.842175 0.156227 O\n0.312463 0.342173 0.156230 O\n0.312459 0.842175 0.156230 O\n0.843770 0.342172 0.687539 O\n0.843772 0.842176 0.687544 O\n0.156230 0.157826 0.312460 O\n0.156224 0.657825 0.312455 O\n0.687539 0.157827 0.843771 O\n0.687538 0.657825 0.843771 O\n0.156230 0.157827 0.843769 O\n0.156227 0.657824 0.843772 O\n","nsites":40,"nelements":3,"elements":["Mn","Nb","O"],"chemical_system":"Mn-Nb-O","density":5.851950698776686,"density_atomic":0.07846687455102073,"volume":509.7692526798834,"volume_molar":7.674755486895662,"formula_full":"Mn6 Nb12 O22","formula_reduced":"Mn3Nb6O11","formula_anonymous":"A3B6C11","energy":-383.07355185,"energy_per_atom":-9.57683879625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-357.95155185,"band_gap":0.2405999999999997,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:16.880000Z","spacegroup":164},{"id":"mp-1030825","created_at":"2022-09-04T14:41:09.746241Z","structure_string":"Mg6 Cd1 Si1 O8\n1.0\n8.797022 -0.000000 0.000000\n0.000000 4.410109 0.000000\n0.000000 0.000000 4.410109\nMg Cd Si O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.258876 -0.000000 0.500000 Mg\n0.741124 0.000000 0.500000 Mg\n0.258876 0.500000 0.000000 Mg\n0.741124 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Si\n0.261225 0.000000 -0.000000 O\n0.738775 -0.000000 0.000000 O\n0.266508 0.500000 0.500000 O\n0.733492 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n","nsites":16,"nelements":4,"elements":["Mg","Cd","Si","O"],"chemical_system":"Cd-Mg-O-Si","density":4.021170169648647,"density_atomic":0.09351594295893566,"volume":171.0938209437278,"volume_molar":6.4396942055585304,"formula_full":"Mg6 Cd1 Si1 O8","formula_reduced":"Mg6CdSiO8","formula_anonymous":"ABC6D8","energy":-95.1315722,"energy_per_atom":-5.9457232625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-89.6355722,"band_gap":0.7100999999999997,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:15.819000Z","spacegroup":123},{"id":"mp-1201793","created_at":"2022-09-04T14:40:40.616272Z","structure_string":"Si20 H120 C40\n1.0\n9.949871 0.005985 0.257170\n3.579859 12.875339 1.108344\n0.015129 -0.003121 16.973920\nSi H C\n20 120 40\ndirect\n0.624229 0.269057 0.773468 Si\n0.375771 0.730943 0.226532 Si\n0.691284 0.220823 0.642570 Si\n0.308716 0.779177 0.357430 Si\n0.816382 0.042164 0.660382 Si\n0.183618 0.957836 0.339618 Si\n0.709240 0.965014 0.767032 Si\n0.290760 0.034986 0.232968 Si\n0.586540 0.111284 0.836432 Si\n0.413460 0.888716 0.163568 Si\n0.412756 0.405701 0.780164 Si\n0.587244 0.594299 0.219836 Si\n0.792297 0.323273 0.844233 Si\n0.207703 0.676727 0.155767 Si\n0.803534 0.321731 0.555292 Si\n0.196466 0.678269 0.444708 Si\n0.879600 0.838529 0.845181 Si\n0.120400 0.161471 0.154819 Si\n0.554926 0.876627 0.716812 Si\n0.445074 0.123373 0.283188 Si\n0.557224 0.180236 0.532380 H\n0.442776 0.819764 0.467620 H\n0.455259 0.188900 0.620563 H\n0.544741 0.811100 0.379437 H\n0.470526 0.303986 0.564916 H\n0.529474 0.696014 0.435084 H\n0.052110 0.070675 0.636319 H\n0.947890 0.929325 0.363681 H\n0.024901 0.052136 0.739929 H\n0.975099 0.947864 0.260071 H\n0.065416 0.943831 0.681112 H\n0.934584 0.056169 0.318888 H\n0.879898 0.894664 0.574681 H\n0.120102 0.105336 0.425319 H\n0.714672 0.976495 0.543840 H\n0.285328 0.023505 0.456160 H\n0.869268 0.013643 0.517642 H\n0.130732 0.986357 0.482358 H\n0.625286 0.018594 0.971236 H\n0.374714 0.981406 0.028764 H\n0.739141 0.100717 0.957687 H\n0.260859 0.899283 0.042313 H\n0.558355 0.154779 0.976725 H\n0.441645 0.845221 0.023275 H\n0.333975 0.191053 0.863832 H\n0.666025 0.808947 0.136168 H\n0.348909 0.124455 0.776509 H\n0.651091 0.875545 0.223491 H\n0.371713 0.053716 0.870869 H\n0.628287 0.946284 0.129131 H\n0.292707 0.409229 0.650555 H\n0.707293 0.590771 0.349445 H\n0.245074 0.319287 0.721084 H\n0.754926 0.680713 0.278916 H\n0.173095 0.454880 0.727416 H\n0.826905 0.545120 0.272584 H\n0.238750 0.479298 0.880887 H\n0.761250 0.520702 0.119113 H\n0.305497 0.344359 0.906192 H\n0.694503 0.655641 0.093808 H\n0.403673 0.431381 0.927136 H\n0.596327 0.568619 0.072864 H\n0.340088 0.594528 0.747273 H\n0.659912 0.405472 0.252727 H\n0.505301 0.561515 0.793916 H\n0.494699 0.438485 0.206084 H\n0.493867 0.540061 0.692641 H\n0.506133 0.459939 0.307359 H\n0.809217 0.377907 0.978496 H\n0.190783 0.622093 0.021504 H\n0.637215 0.432384 0.943000 H\n0.362785 0.567616 0.057000 H\n0.689715 0.300057 0.980998 H\n0.310285 0.699943 0.019002 H\n0.890940 0.424583 0.736455 H\n0.109060 0.575417 0.263545 H\n0.748200 0.508188 0.784651 H\n0.251800 0.491812 0.215349 H\n0.913170 0.461348 0.832317 H\n0.086830 0.538652 0.167683 H\n0.948945 0.145772 0.885832 H\n0.051055 0.854228 0.114168 H\n0.018779 0.204449 0.802113 H\n0.981221 0.795551 0.197887 H\n0.030011 0.246780 0.897363 H\n0.969989 0.753220 0.102637 H\n0.759821 0.505323 0.505916 H\n0.240179 0.494677 0.494084 H\n0.602965 0.485570 0.548767 H\n0.397035 0.514430 0.451233 H\n0.739209 0.497157 0.610346 H\n0.260791 0.502843 0.389654 H\n0.033368 0.360997 0.538761 H\n0.966632 0.639003 0.461239 H\n0.016318 0.310124 0.637341 H\n0.983682 0.689876 0.362659 H\n0.058187 0.225338 0.559958 H\n0.941813 0.774662 0.440042 H\n0.837975 0.204044 0.443238 H\n0.162025 0.795956 0.556762 H\n0.680538 0.305095 0.430027 H\n0.319462 0.694905 0.569973 H\n0.843593 0.331978 0.410217 H\n0.156407 0.668022 0.589783 H\n0.073690 0.832101 0.935319 H\n0.926310 0.167899 0.064681 H\n0.058387 0.937068 0.862260 H\n0.941613 0.062932 0.137740 H\n0.940476 0.949352 0.944147 H\n0.059524 0.050648 0.055853 H\n0.940530 0.695022 0.751774 H\n0.059470 0.304978 0.248226 H\n0.059499 0.773126 0.739249 H\n0.940501 0.226874 0.260751 H\n0.072015 0.683326 0.823323 H\n0.927985 0.316674 0.176677 H\n0.736973 0.808622 0.966541 H\n0.263027 0.191378 0.033459 H\n0.726473 0.722881 0.893903 H\n0.273527 0.277119 0.106097 H\n0.880615 0.700060 0.950534 H\n0.119385 0.299940 0.049466 H\n0.721272 0.775730 0.618140 H\n0.278728 0.224270 0.381860 H\n0.721876 0.697858 0.708354 H\n0.278124 0.302142 0.291646 H\n0.579385 0.721926 0.642569 H\n0.420615 0.278074 0.357431 H\n0.367805 0.798794 0.766650 H\n0.632195 0.201206 0.233350 H\n0.501706 0.771591 0.838523 H\n0.498294 0.228409 0.161477 H\n0.379171 0.895958 0.829023 H\n0.620829 0.104042 0.170977 H\n0.367208 0.910980 0.617915 H\n0.632792 0.089020 0.382085 H\n0.360245 0.027677 0.661784 H\n0.639755 0.972323 0.338216 H\n0.487906 0.983547 0.587813 H\n0.512094 0.016453 0.412187 H\n0.527103 0.223987 0.585068 C\n0.472897 0.776013 0.414932 C\n0.007688 0.026125 0.682274 C\n0.992312 0.973875 0.317726 C\n0.818053 0.976066 0.565097 C\n0.181947 0.023934 0.434903 C\n0.633747 0.094757 0.945613 C\n0.366253 0.905243 0.054387 C\n0.391996 0.121014 0.835957 C\n0.608004 0.878986 0.164043 C\n0.268635 0.394802 0.713172 C\n0.731365 0.605198 0.286828 C\n0.334847 0.414646 0.883626 C\n0.665153 0.585354 0.116374 C\n0.442914 0.537217 0.750656 C\n0.557086 0.462783 0.249344 C\n0.724109 0.361492 0.946007 C\n0.275891 0.638508 0.053993 C\n0.838986 0.440632 0.793737 C\n0.161014 0.559368 0.206263 C\n0.962874 0.219511 0.858441 C\n0.037126 0.780489 0.141559 C\n0.716736 0.465739 0.555949 C\n0.283264 0.534261 0.444051 C\n0.995511 0.302057 0.575302 C\n0.004489 0.697943 0.424698 C\n0.789060 0.286688 0.450237 C\n0.210940 0.713312 0.549763 C\n0.998393 0.895915 0.901736 C\n0.001607 0.104085 0.098264 C\n0.997890 0.739000 0.782980 C\n0.002110 0.261000 0.217021 C\n0.796219 0.761239 0.920878 C\n0.203781 0.238761 0.079122 C\n0.655591 0.757060 0.667173 C\n0.344409 0.242940 0.332827 C\n0.441199 0.832104 0.796009 C\n0.558801 0.167896 0.203991 C\n0.431563 0.958675 0.638944 C\n0.568437 0.041325 0.361056 C\n","nsites":180,"nelements":3,"elements":["Si","H","C"],"chemical_system":"C-H-Si","density":0.8883431736367119,"density_atomic":0.0827924160866329,"volume":2174.1121772753963,"volume_molar":7.27378308865695,"formula_full":"Si20 H120 C40","formula_reduced":"Si(H3C)2","formula_anonymous":"AB2C6","energy":-918.52162928,"energy_per_atom":-5.102897940444445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-918.52162928,"band_gap":3.8564,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:04.036000Z","spacegroup":2},{"id":"mp-1519782","created_at":"2022-09-04T14:41:05.470088Z","structure_string":"Sr1 Hf1 Nb1 In1 O6\n1.0\n0.000000 -4.120808 -4.120808\n4.120808 -0.000000 -4.120808\n4.120808 -4.120808 0.000000\nSr Hf Nb In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 In\n0.745848 0.254152 0.254152 O\n0.254152 0.745848 0.745848 O\n0.745848 0.254152 0.745848 O\n0.254152 0.745848 0.254152 O\n0.745848 0.745848 0.254152 O\n0.254152 0.254152 0.745848 O\n","nsites":10,"nelements":5,"elements":["Sr","Hf","Nb","In","O"],"chemical_system":"Hf-In-Nb-O-Sr","density":6.76110788981804,"density_atomic":0.07145339432190993,"volume":139.95136403105312,"volume_molar":8.428068137490028,"formula_full":"Sr1 Hf1 Nb1 In1 O6","formula_reduced":"SrHfNbInO6","formula_anonymous":"ABCDE6","energy":-84.84331213000002,"energy_per_atom":-8.484331213,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.72131213,"band_gap":0.5890000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:11.902000Z","spacegroup":216},{"id":"mp-778001","created_at":"2022-09-04T14:39:17.379532Z","structure_string":"Tm2 Cl6 O24\n1.0\n4.611962 -7.988152 0.000000\n4.611962 7.988152 0.000000\n0.000000 0.000000 5.675829\nTm Cl O\n2 6 24\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.090667 0.707514 0.250000 Cl\n0.292486 0.383154 0.250000 Cl\n0.616846 0.909333 0.250000 Cl\n0.383154 0.090667 0.750000 Cl\n0.707514 0.616846 0.750000 Cl\n0.909333 0.292486 0.750000 Cl\n0.019954 0.812890 0.250000 O\n0.035888 0.471217 0.750000 O\n0.198176 0.741497 0.041914 O\n0.198176 0.741497 0.458086 O\n0.435329 0.964112 0.750000 O\n0.258503 0.456680 0.458086 O\n0.258503 0.456680 0.041914 O\n0.187110 0.207064 0.250000 O\n0.543320 0.801824 0.041914 O\n0.543320 0.801824 0.458086 O\n0.207064 0.019954 0.750000 O\n0.471217 0.435329 0.250000 O\n0.528783 0.564671 0.750000 O\n0.792936 0.980046 0.250000 O\n0.456680 0.198176 0.541914 O\n0.456680 0.198176 0.958086 O\n0.812890 0.792936 0.750000 O\n0.741497 0.543320 0.958086 O\n0.741497 0.543320 0.541914 O\n0.564671 0.035888 0.250000 O\n0.801824 0.258503 0.958086 O\n0.801824 0.258503 0.541914 O\n0.964112 0.528783 0.250000 O\n0.980046 0.187110 0.750000 O\n","nsites":32,"nelements":3,"elements":["Tm","Cl","O"],"chemical_system":"Cl-O-Tm","density":3.7108255087984685,"density_atomic":0.0765171242597421,"volume":418.2070393991027,"volume_molar":7.87031768151332,"formula_full":"Tm2 Cl6 O24","formula_reduced":"Tm(ClO4)3","formula_anonymous":"AB3C12","energy":-169.52875786,"energy_per_atom":-5.297773683125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-153.04075786,"band_gap":5.0743,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:35.641000Z","spacegroup":176},{"id":"mp-1212621","created_at":"2022-09-04T14:39:43.320864Z","structure_string":"H8 C12 N4 Cl4 O4 F16\n1.0\n5.636126 0.000000 0.000000\n0.000000 10.184876 0.000000\n0.000000 1.945851 12.101550\nH C N Cl O F\n8 12 4 4 4 16\ndirect\n0.978370 0.869366 0.024623 H\n0.021630 0.130634 0.975377 H\n0.478370 0.630634 0.975377 H\n0.521630 0.369366 0.024623 H\n0.796565 0.747549 0.103169 H\n0.203435 0.252451 0.896831 H\n0.296565 0.752451 0.896831 H\n0.703435 0.247549 0.103169 H\n0.722684 0.945438 0.111529 C\n0.277316 0.054562 0.888471 C\n0.222684 0.554562 0.888471 C\n0.777316 0.445438 0.111529 C\n0.589651 0.893568 0.315996 C\n0.410349 0.106432 0.684004 C\n0.089651 0.606432 0.684004 C\n0.910349 0.393568 0.315996 C\n0.511454 0.906164 0.192451 C\n0.488546 0.093836 0.807549 C\n0.011454 0.593836 0.807549 C\n0.988546 0.406164 0.192451 C\n0.840853 0.845768 0.079347 N\n0.159147 0.154232 0.920653 N\n0.340853 0.654232 0.920653 N\n0.659147 0.345768 0.079347 N\n0.853488 0.646578 0.591411 Cl\n0.146512 0.353422 0.408589 Cl\n0.353488 0.853422 0.408589 Cl\n0.646512 0.146578 0.591411 Cl\n0.731333 0.565910 0.083553 O\n0.268667 0.434090 0.916447 O\n0.231333 0.934090 0.916447 O\n0.768667 0.065910 0.083553 O\n0.758782 0.796237 0.333736 F\n0.241218 0.203763 0.666264 F\n0.258782 0.703763 0.666264 F\n0.741218 0.296237 0.333736 F\n0.416754 0.785909 0.177375 F\n0.583246 0.214091 0.822625 F\n0.916754 0.714091 0.822625 F\n0.083246 0.285909 0.177375 F\n0.806577 0.509175 0.333567 F\n0.193423 0.490825 0.666433 F\n0.306577 0.990825 0.666433 F\n0.693423 0.009175 0.333567 F\n0.337532 0.000181 0.172180 F\n0.662468 0.999819 0.827820 F\n0.837532 0.499819 0.827820 F\n0.162468 0.500181 0.172180 F\n","nsites":48,"nelements":6,"elements":["H","C","N","Cl","O","F"],"chemical_system":"C-Cl-F-H-N-O","density":1.7163180860879903,"density_atomic":0.06909773291032699,"volume":694.6682326364165,"volume_molar":8.715395580076928,"formula_full":"H8 C12 N4 Cl4 O4 F16","formula_reduced":"H2C3NClOF4","formula_anonymous":"ABCD2E3F4","energy":-288.9191806,"energy_per_atom":-6.019149595833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-274.8791806,"band_gap":4.3321000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.258000Z","spacegroup":14},{"id":"mp-1520823","created_at":"2022-09-04T14:42:57.580231Z","structure_string":"Sr2 Y1 Nb1 O6\n1.0\n0.000000 -4.222384 -4.222384\n4.222384 0.000000 -4.222384\n4.222384 -4.222384 0.000000\nSr Y Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Nb\n0.762304 0.237696 0.237696 O\n0.237696 0.762304 0.762304 O\n0.762304 0.237696 0.762304 O\n0.237696 0.762304 0.237696 O\n0.762304 0.762304 0.237696 O\n0.237696 0.237696 0.762304 O\n","nsites":10,"nelements":4,"elements":["Sr","Y","Nb","O"],"chemical_system":"Nb-O-Sr-Y","density":4.99678590324311,"density_atomic":0.0664196867062873,"volume":150.55777128580462,"volume_molar":9.066800911950017,"formula_full":"Sr2 Y1 Nb1 O6","formula_reduced":"Sr2YNbO6","formula_anonymous":"ABC2D6","energy":-83.61033936,"energy_per_atom":-8.361033936,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-79.48833936,"band_gap":2.8887,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:04.677000Z","spacegroup":225}]}