{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_magnetic&page=10187","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_magnetic&page=10185","results":[{"id":"mp-1114119","created_at":"2022-09-04T14:41:10.983940Z","structure_string":"Rb2 Na1 Sc1 I6\n1.0\n0.000000 6.042747 6.042747\n6.042747 0.000000 6.042747\n6.042747 6.042747 0.000000\nRb Na Sc I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.760575 0.239425 0.239425 I\n0.239425 0.239425 0.760575 I\n0.239425 0.760575 0.760575 I\n0.239425 0.760575 0.239425 I\n0.760575 0.239425 0.760575 I\n0.760575 0.760575 0.239425 I\n","nsites":10,"nelements":4,"elements":["Rb","Na","Sc","I"],"chemical_system":"I-Na-Rb-Sc","density":3.7640003366977064,"density_atomic":0.022660358170756657,"volume":441.299291240024,"volume_molar":26.575664491356598,"formula_full":"Rb2 Na1 Sc1 I6","formula_reduced":"Rb2NaScI6","formula_anonymous":"ABC2D6","energy":-34.39522203,"energy_per_atom":-3.439522203,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.12122203,"band_gap":2.2079,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013967,"is_theoretical":true,"updated_at":"2021-11-28T01:35:17.850000Z","spacegroup":225},{"id":"mp-1027510","created_at":"2022-09-04T14:41:16.231336Z","structure_string":"Mo2 W2 Se4 S4\n1.0\n1.629011 -2.821531 0.000000\n1.629011 2.821531 0.000000\n0.000000 0.000000 36.903524\nMo W Se S\n2 2 4 4\ndirect\n0.000000 0.000000 0.093922 Mo\n0.333333 0.666667 0.281796 Mo\n0.000000 0.000000 0.469638 W\n0.333333 0.666667 0.657574 W\n0.000000 0.000000 0.703832 Se\n0.333333 0.666667 0.423387 Se\n0.333333 0.666667 0.515900 Se\n0.000000 0.000000 0.611295 Se\n0.000000 0.000000 0.323593 S\n0.333333 0.666667 0.052096 S\n0.333333 0.666667 0.135746 S\n0.000000 0.000000 0.239967 S\n","nsites":12,"nelements":4,"elements":["Mo","W","Se","S"],"chemical_system":"Mo-S-Se-W","density":4.9127994398276655,"density_atomic":0.035373217738097165,"volume":339.23970640295835,"volume_molar":17.024577194497404,"formula_full":"Mo2 W2 Se4 S4","formula_reduced":"MoW(SeS)2","formula_anonymous":"ABC2D2","energy":-90.40753057,"energy_per_atom":-7.533960880833334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-86.50753057,"band_gap":0.5042,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0009071,"is_theoretical":true,"updated_at":"2021-11-28T01:35:18.410000Z","spacegroup":156},{"id":"mp-1008498","created_at":"2022-09-04T14:41:11.006806Z","structure_string":"Ca4\n1.0\n-3.728040 3.728040 3.263556\n3.728040 -3.728040 3.263556\n3.728040 3.728040 -3.263556\nCa\n4\ndirect\n0.169766 0.669766 0.839531 Ca\n0.830234 0.330234 0.160469 Ca\n0.330234 0.169766 0.500000 Ca\n0.669766 0.830234 0.500000 Ca\n","nsites":4,"nelements":1,"elements":["Ca"],"chemical_system":"Ca","density":1.467246027055084,"density_atomic":0.022046913786940476,"volume":181.4312895970685,"volume_molar":27.315119105546756,"formula_full":"Ca4","formula_reduced":"Ca","formula_anonymous":"A","energy":-7.36275945,"energy_per_atom":-1.8406898625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.36275945,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0470562,"is_theoretical":true,"updated_at":"2021-11-28T01:35:12.129000Z","spacegroup":140},{"id":"mp-962068","created_at":"2022-09-04T14:41:11.008455Z","structure_string":"Ca1 Mg1 Sn1\n1.0\n0.000000 3.509991 3.509991\n3.509991 0.000000 3.509991\n3.509991 3.509991 0.000000\nCa Mg Sn\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Sn\n","nsites":3,"nelements":3,"elements":["Ca","Mg","Sn"],"chemical_system":"Ca-Mg-Sn","density":3.5153845026392734,"density_atomic":0.03468751996154781,"volume":86.48643671630585,"volume_molar":17.361116524547533,"formula_full":"Ca1 Mg1 Sn1","formula_reduced":"CaMgSn","formula_anonymous":"ABC","energy":-8.5062423,"energy_per_atom":-2.8354141,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.5062423,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015886,"is_theoretical":true,"updated_at":"2021-11-28T01:35:08.181000Z","spacegroup":216},{"id":"mp-977592","created_at":"2022-09-04T14:41:16.231816Z","structure_string":"Bi4 Rh6 S4\n1.0\n4.210959 5.743027 0.000000\n-4.210959 5.743027 0.000000\n0.000000 5.589994 5.900764\nBi Rh S\n4 6 4\ndirect\n0.007210 0.007210 0.244318 Bi\n0.501180 0.501180 0.247920 Bi\n0.498820 0.498820 0.752080 Bi\n0.992790 0.992790 0.755682 Bi\n0.000000 0.500000 0.000000 Rh\n0.248275 0.751725 0.000000 Rh\n0.751725 0.248275 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.756176 0.756177 0.240903 Rh\n0.243823 0.243823 0.759097 Rh\n0.996311 0.454770 0.306839 S\n0.454770 0.996311 0.306839 S\n0.003689 0.545230 0.693161 S\n0.545230 0.003689 0.693161 S\n","nsites":14,"nelements":3,"elements":["Bi","Rh","S"],"chemical_system":"Bi-Rh-S","density":9.20215725633249,"density_atomic":0.0490532654651877,"volume":285.40403716722125,"volume_molar":12.276737752094844,"formula_full":"Bi4 Rh6 S4","formula_reduced":"Bi2Rh3S2","formula_anonymous":"A2B2C3","energy":-83.56181145000001,"energy_per_atom":-5.968700817857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-81.54981145,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.07e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:15.996000Z","spacegroup":12},{"id":"mp-1216853","created_at":"2022-09-04T14:41:16.233140Z","structure_string":"Tm2 Si9 B36 C1\n1.0\n5.053881 6.239567 0.000000\n-5.053881 6.239567 0.000000\n0.000000 2.131891 7.705354\nTm Si B C\n2 9 36 1\ndirect\n0.499748 0.999829 0.499669 Tm\n0.999829 0.499748 0.499669 Tm\n0.344301 0.733798 0.745317 Si\n0.737416 0.737416 0.338564 Si\n0.733798 0.344301 0.745317 Si\n0.654425 0.266144 0.254857 Si\n0.262865 0.262865 0.659744 Si\n0.266144 0.654425 0.254857 Si\n0.571684 0.571684 0.573000 Si\n0.429737 0.429737 0.428070 Si\n0.955363 0.955363 0.957255 Si\n0.798643 0.625913 0.980870 B\n0.625365 0.981223 0.802857 B\n0.982202 0.801950 0.625920 B\n0.801950 0.982202 0.625920 B\n0.981223 0.625365 0.802857 B\n0.625913 0.798643 0.980870 B\n0.204196 0.371815 0.022325 B\n0.372011 0.021767 0.200551 B\n0.020801 0.201321 0.371717 B\n0.201321 0.020801 0.371717 B\n0.021767 0.372011 0.200551 B\n0.371815 0.204196 0.022325 B\n0.993974 0.703473 0.994168 B\n0.703473 0.993974 0.994168 B\n0.994389 0.994389 0.704919 B\n0.017990 0.276851 0.017662 B\n0.276851 0.017990 0.017662 B\n0.017736 0.017736 0.274910 B\n0.892818 0.579079 0.176538 B\n0.580111 0.179888 0.893427 B\n0.180705 0.890977 0.581178 B\n0.890977 0.180705 0.581178 B\n0.179888 0.580111 0.893427 B\n0.579079 0.892818 0.176538 B\n0.108237 0.412519 0.827996 B\n0.411579 0.824705 0.107577 B\n0.823531 0.110102 0.410688 B\n0.110102 0.823531 0.410688 B\n0.824705 0.411579 0.107577 B\n0.412519 0.108237 0.827996 B\n0.126003 0.554305 0.125831 B\n0.554305 0.126003 0.125831 B\n0.125698 0.125698 0.555175 B\n0.877721 0.437335 0.877804 B\n0.437335 0.877721 0.877804 B\n0.878140 0.878140 0.436258 B\n0.067780 0.067780 0.066463 C\n","nsites":48,"nelements":4,"elements":["Tm","Si","B","C"],"chemical_system":"B-C-Si-Tm","density":3.3891491650201813,"density_atomic":0.09877321309674285,"volume":485.9617146704206,"volume_molar":6.0969371869088125,"formula_full":"Tm2 Si9 B36 C1","formula_reduced":"Tm2Si9B36C","formula_anonymous":"AB2C9D36","energy":-317.17082621,"energy_per_atom":-6.607725546041666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-317.17082621,"band_gap":1.2089,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009963,"is_theoretical":true,"updated_at":"2021-11-28T01:35:15.602000Z","spacegroup":8},{"id":"mp-1184035","created_at":"2022-09-04T14:41:12.567154Z","structure_string":"Cs1 Sr3\n1.0\n-3.184686 3.184686 6.219177\n3.184686 -3.184686 6.219177\n3.184686 3.184686 -6.219177\nCs Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n","nsites":4,"nelements":2,"elements":["Cs","Sr"],"chemical_system":"Cs-Sr","density":2.604718721770386,"density_atomic":0.015853817166529973,"volume":252.3051677702365,"volume_molar":37.98543086969449,"formula_full":"Cs1 Sr3","formula_reduced":"CsSr3","formula_anonymous":"AB3","energy":-5.30165618,"energy_per_atom":-1.325414045,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-5.30165618,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0183881,"is_theoretical":true,"updated_at":"2021-11-28T01:35:15.039000Z","spacegroup":139},{"id":"mp-1352773","created_at":"2022-09-04T14:41:10.947927Z","structure_string":"Ti6 Zn6 As8 O32\n1.0\n4.937602 0.000000 0.000000\n0.000000 8.630117 0.000000\n0.000000 3.929029 15.800060\nTi Zn As O\n6 6 8 32\ndirect\n0.447936 0.227363 0.614659 Ti\n0.552064 0.772637 0.385341 Ti\n0.947936 0.772637 0.885341 Ti\n0.052064 0.227363 0.114659 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.573192 0.402467 0.208232 Zn\n0.073192 0.597533 0.291768 Zn\n0.426808 0.597533 0.791768 Zn\n0.926808 0.402467 0.708232 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.942004 0.109906 0.329043 As\n0.491521 0.378185 0.405339 As\n0.991521 0.621815 0.094661 As\n0.008479 0.378185 0.905339 As\n0.057996 0.890094 0.670957 As\n0.508479 0.621815 0.594661 As\n0.557996 0.109906 0.829043 As\n0.442004 0.890094 0.170957 As\n0.347938 0.769719 0.275246 O\n0.710214 0.704797 0.993704 O\n0.330843 0.409660 0.304474 O\n0.299761 0.080005 0.177365 O\n0.669157 0.590340 0.695526 O\n0.152062 0.769719 0.775246 O\n0.830843 0.590340 0.195526 O\n0.701562 0.511701 0.886864 O\n0.835410 0.182869 0.893548 O\n0.652062 0.230281 0.724754 O\n0.200239 0.080005 0.677365 O\n0.298438 0.488299 0.113136 O\n0.305141 0.577837 0.426562 O\n0.164590 0.817131 0.106452 O\n0.662128 0.105317 0.574227 O\n0.162128 0.894683 0.925773 O\n0.805141 0.422163 0.073438 O\n0.169157 0.409660 0.804474 O\n0.335410 0.817131 0.606452 O\n0.201562 0.488299 0.613136 O\n0.837872 0.105317 0.074227 O\n0.337872 0.894683 0.425773 O\n0.289786 0.295203 0.006296 O\n0.210214 0.295203 0.506296 O\n0.694859 0.422163 0.573438 O\n0.847938 0.230281 0.224754 O\n0.700239 0.919995 0.822635 O\n0.664590 0.182869 0.393548 O\n0.789786 0.704797 0.493704 O\n0.798438 0.511701 0.386864 O\n0.194859 0.577837 0.926562 O\n0.799761 0.919995 0.322635 O\n","nsites":52,"nelements":4,"elements":["Ti","Zn","As","O"],"chemical_system":"As-O-Ti-Zn","density":4.417285921825163,"density_atomic":0.07723458967471201,"volume":673.2734674840349,"volume_molar":7.7972069060810405,"formula_full":"Ti6 Zn6 As8 O32","formula_reduced":"Ti3Zn3(AsO4)4","formula_anonymous":"A3B3C4D16","energy":-362.54849568,"energy_per_atom":-6.9720864553846145,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-340.56449568,"band_gap":0.1944000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.13e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:24.690000Z","spacegroup":14},{"id":"mp-1198517","created_at":"2022-09-04T14:41:10.954849Z","structure_string":"Hg16 H36 C16 S12 O56 F36\n1.0\n7.740967 0.000000 0.000000\n0.000000 25.420226 0.000000\n-6.651312 0.000000 12.825703\nHg H C S O F\n16 36 16 12 56 36\ndirect\n0.743749 0.265921 0.698253 Hg\n0.743749 0.234079 0.198253 Hg\n0.256251 0.734079 0.301747 Hg\n0.256251 0.765921 0.801747 Hg\n0.737925 0.249629 0.940478 Hg\n0.737925 0.250371 0.440478 Hg\n0.262075 0.750371 0.059522 Hg\n0.262075 0.749629 0.559522 Hg\n0.497540 0.348256 0.772232 Hg\n0.497540 0.151744 0.272232 Hg\n0.502460 0.651744 0.227768 Hg\n0.502460 0.848256 0.727768 Hg\n0.344598 0.218693 0.708721 Hg\n0.344598 0.281307 0.208721 Hg\n0.655402 0.781307 0.291279 Hg\n0.655402 0.718693 0.791279 Hg\n0.964072 0.298479 0.619691 H\n0.964072 0.201521 0.119691 H\n0.035928 0.701521 0.380309 H\n0.035928 0.798479 0.880309 H\n0.342000 0.442584 0.772738 H\n0.342000 0.057416 0.272738 H\n0.658000 0.557416 0.227262 H\n0.658000 0.942584 0.727262 H\n0.569411 0.453454 0.796049 H\n0.569411 0.046546 0.296049 H\n0.430589 0.546546 0.203951 H\n0.430589 0.953454 0.703951 H\n0.992969 0.167102 0.622261 H\n0.992969 0.332898 0.122261 H\n0.007031 0.832898 0.377739 H\n0.007031 0.667102 0.877739 H\n0.131581 0.131234 0.592369 H\n0.131581 0.368766 0.092369 H\n0.868419 0.868766 0.407631 H\n0.868419 0.631234 0.907631 H\n0.204086 0.090025 0.482951 H\n0.204086 0.409975 0.982951 H\n0.795914 0.909975 0.517049 H\n0.795914 0.590025 0.017049 H\n0.998560 0.067715 0.463410 H\n0.998560 0.432285 0.963410 H\n0.001440 0.932285 0.536590 H\n0.001440 0.567715 0.036590 H\n0.208539 0.017376 0.603181 H\n0.208539 0.482624 0.103181 H\n0.791461 0.982624 0.396819 H\n0.791461 0.517376 0.896819 H\n0.144748 0.990585 0.680457 H\n0.144748 0.509415 0.180457 H\n0.855252 0.009415 0.319543 H\n0.855252 0.490585 0.819543 H\n0.582498 0.269419 0.782133 C\n0.582498 0.230581 0.282133 C\n0.417502 0.730581 0.217867 C\n0.417502 0.769419 0.717867 C\n0.700984 0.061801 0.613688 C\n0.700984 0.438199 0.113688 C\n0.299016 0.938199 0.386312 C\n0.299016 0.561801 0.886312 C\n0.187658 0.139416 0.934399 C\n0.187658 0.360584 0.434399 C\n0.812342 0.860584 0.065601 C\n0.812342 0.639416 0.565601 C\n0.814169 0.432940 0.574897 C\n0.814169 0.067060 0.074897 C\n0.185831 0.567060 0.425103 C\n0.185831 0.932940 0.925103 C\n0.582448 0.126565 0.561095 S\n0.582448 0.373435 0.061095 S\n0.417552 0.873435 0.438905 S\n0.417552 0.626565 0.938905 S\n0.231514 0.211980 0.939039 S\n0.231514 0.288020 0.439039 S\n0.768486 0.788020 0.060961 S\n0.768486 0.711980 0.560961 S\n0.974011 0.401122 0.703225 S\n0.974011 0.098878 0.203225 S\n0.025989 0.598878 0.296775 S\n0.025989 0.901122 0.796775 S\n0.892403 0.264622 0.604859 O\n0.892403 0.235378 0.104859 O\n0.107597 0.735378 0.395141 O\n0.107597 0.764622 0.895141 O\n0.447935 0.432039 0.755786 O\n0.447935 0.067961 0.255786 O\n0.552065 0.567961 0.244214 O\n0.552065 0.932039 0.744214 O\n0.129990 0.157486 0.644555 O\n0.129990 0.342514 0.144555 O\n0.870010 0.842514 0.355445 O\n0.870010 0.657486 0.855445 O\n0.541168 0.146697 0.643168 O\n0.541168 0.353303 0.143168 O\n0.458832 0.853303 0.356832 O\n0.458832 0.646697 0.856832 O\n0.732610 0.155459 0.546454 O\n0.732610 0.344541 0.046454 O\n0.267390 0.844541 0.453546 O\n0.267390 0.655459 0.953546 O\n0.411975 0.113407 0.462996 O\n0.411975 0.386593 0.962996 O\n0.588025 0.886593 0.537004 O\n0.588025 0.613407 0.037004 O\n0.443797 0.216089 0.987884 O\n0.443797 0.283911 0.487884 O\n0.556203 0.783911 0.012116 O\n0.556203 0.716089 0.512116 O\n0.144413 0.232272 0.002963 O\n0.144413 0.267728 0.502963 O\n0.855587 0.767728 0.997037 O\n0.855587 0.732272 0.497037 O\n0.132127 0.227899 0.829530 O\n0.132127 0.272101 0.329530 O\n0.867873 0.772101 0.170470 O\n0.867873 0.727899 0.670470 O\n0.097995 0.444089 0.766679 O\n0.097995 0.055911 0.266679 O\n0.902005 0.555911 0.233321 O\n0.902005 0.944089 0.733321 O\n0.079406 0.360524 0.676532 O\n0.079406 0.139476 0.176532 O\n0.920594 0.639476 0.323468 O\n0.920594 0.860524 0.823468 O\n0.837808 0.380606 0.738366 O\n0.837808 0.119394 0.238366 O\n0.162192 0.619394 0.261634 O\n0.162192 0.880606 0.761634 O\n0.124208 0.080544 0.517962 O\n0.124208 0.419456 0.017962 O\n0.875792 0.919456 0.482038 O\n0.875792 0.580544 0.982038 O\n0.211469 0.983696 0.638404 O\n0.211469 0.516304 0.138404 O\n0.788531 0.016304 0.361596 O\n0.788531 0.483696 0.861596 O\n0.746723 0.037174 0.544370 F\n0.746723 0.462826 0.044370 F\n0.253277 0.962826 0.455630 F\n0.253277 0.537174 0.955630 F\n0.866000 0.068050 0.703758 F\n0.866000 0.431950 0.203758 F\n0.134000 0.931950 0.296242 F\n0.134000 0.568050 0.796242 F\n0.577552 0.030378 0.631519 F\n0.577552 0.469622 0.131519 F\n0.422448 0.969622 0.368481 F\n0.422448 0.530378 0.868481 F\n0.247930 0.115672 0.870496 F\n0.247930 0.384328 0.370496 F\n0.752070 0.884328 0.129504 F\n0.752070 0.615672 0.629504 F\n0.286239 0.117959 0.030789 F\n0.286239 0.382041 0.530789 F\n0.713761 0.882041 0.969211 F\n0.713761 0.617959 0.469211 F\n0.995365 0.129611 0.898763 F\n0.995365 0.370389 0.398763 F\n0.004635 0.870389 0.101237 F\n0.004635 0.629611 0.601237 F\n0.701495 0.396233 0.504937 F\n0.701495 0.103767 0.004937 F\n0.298505 0.603767 0.495063 F\n0.298505 0.896233 0.995063 F\n0.696138 0.468809 0.586740 F\n0.696138 0.031191 0.086740 F\n0.303862 0.531191 0.413260 F\n0.303862 0.968809 0.913260 F\n0.922471 0.457473 0.536741 F\n0.922471 0.042527 0.036741 F\n0.077529 0.542527 0.463259 F\n0.077529 0.957473 0.963259 F\n","nsites":172,"nelements":6,"elements":["Hg","H","C","S","O","F"],"chemical_system":"C-F-H-Hg-O-S","density":3.554634735065107,"density_atomic":0.06815106462895767,"volume":2523.8050342491124,"volume_molar":8.836458818049287,"formula_full":"Hg16 H36 C16 S12 O56 F36","formula_reduced":"Hg4H9C4S3O14F9","formula_anonymous":"A3B4C4D9E9F14","energy":-907.95206114,"energy_per_atom":-5.278791053139535,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-852.84806114,"band_gap":3.0538,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0416489,"is_theoretical":false,"updated_at":"2021-11-28T01:35:17.512000Z","spacegroup":14},{"id":"mp-1228519","created_at":"2022-09-04T14:41:14.352796Z","structure_string":"Ba2 La1 Cu3 O7\n1.0\n3.992945 0.000000 0.000000\n0.000000 3.992945 0.000000\n0.000000 0.000000 11.594420\nBa La Cu O\n2 1 3 7\ndirect\n0.500000 0.500000 0.832072 Ba\n0.500000 0.500000 0.170455 Ba\n0.500000 0.500000 0.497729 La\n0.000000 0.000000 0.654702 Cu\n0.000000 0.000000 0.354082 Cu\n0.000000 0.000000 0.992799 Cu\n0.500000 0.000000 0.626902 O\n0.000000 0.500000 0.626902 O\n0.500000 0.000000 0.357825 O\n0.000000 0.500000 0.357825 O\n0.000000 0.500000 0.016541 O\n0.500000 0.000000 0.016541 O\n0.000000 0.000000 0.823626 O\n","nsites":13,"nelements":4,"elements":["Ba","La","Cu","O"],"chemical_system":"Ba-Cu-La-O","density":6.433445829966055,"density_atomic":0.07032466429803678,"volume":184.85690802455653,"volume_molar":8.563340927555792,"formula_full":"Ba2 La1 Cu3 O7","formula_reduced":"Ba2LaCu3O7","formula_anonymous":"AB2C3D7","energy":-83.30395745999999,"energy_per_atom":-6.407996727692307,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-78.49495746,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001219,"is_theoretical":true,"updated_at":"2021-11-28T01:35:30.064000Z","spacegroup":99},{"id":"mp-1394099","created_at":"2022-09-04T14:41:16.901214Z","structure_string":"Mo2 W2 O12\n1.0\n5.424661 0.000000 0.000000\n0.000000 5.364524 0.000000\n0.000000 5.368159 7.626583\nMo W O\n2 2 12\ndirect\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.277244 0.749513 0.527639 O\n0.777244 0.250487 0.972361 O\n0.722756 0.250487 0.472361 O\n0.222756 0.749513 0.027639 O\n0.223679 0.306356 0.471543 O\n0.723679 0.693644 0.028457 O\n0.776321 0.693644 0.528457 O\n0.276321 0.306356 0.971543 O\n0.493989 0.194700 0.749493 O\n0.993989 0.805300 0.750507 O\n0.006011 0.194700 0.249493 O\n0.506011 0.805300 0.250507 O\n","nsites":16,"nelements":3,"elements":["Mo","W","O"],"chemical_system":"Mo-O-W","density":5.623086932391646,"density_atomic":0.07209185254695387,"volume":221.93908790981757,"volume_molar":8.353427672118348,"formula_full":"Mo2 W2 O12","formula_reduced":"MoWO6","formula_anonymous":"ABC6","energy":-139.25584109,"energy_per_atom":-8.703490068125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-115.73184109,"band_gap":0.7816000000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":4.53e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:16.090000Z","spacegroup":14},{"id":"mp-19941","created_at":"2022-09-04T14:41:10.967280Z","structure_string":"As8 Pb4 S16\n1.0\n3.767098 0.000000 0.000000\n0.000000 9.466764 0.000000\n0.000000 0.000000 18.629563\nAs Pb S\n8 4 16\ndirect\n0.250000 0.837344 0.993817 As\n0.250000 0.337344 0.506183 As\n0.750000 0.162656 0.006183 As\n0.750000 0.662656 0.493817 As\n0.750000 0.500065 0.881627 As\n0.750000 0.000065 0.618373 As\n0.250000 0.499935 0.118373 As\n0.250000 0.999935 0.381627 As\n0.250000 0.156693 0.814333 Pb\n0.250000 0.656693 0.685667 Pb\n0.750000 0.843307 0.185667 Pb\n0.750000 0.343307 0.314333 Pb\n0.250000 0.305273 0.953923 S\n0.250000 0.805273 0.546077 S\n0.750000 0.694727 0.046077 S\n0.750000 0.194727 0.453923 S\n0.750000 0.990743 0.919016 S\n0.750000 0.490743 0.580984 S\n0.250000 0.009257 0.080984 S\n0.250000 0.509257 0.419016 S\n0.250000 0.651784 0.852508 S\n0.250000 0.151784 0.647492 S\n0.750000 0.348216 0.147492 S\n0.750000 0.848216 0.352508 S\n0.250000 0.126990 0.277905 S\n0.250000 0.626990 0.222095 S\n0.750000 0.873010 0.722095 S\n0.750000 0.373010 0.777905 S\n","nsites":28,"nelements":3,"elements":["As","Pb","S"],"chemical_system":"As-Pb-S","density":4.851891798704308,"density_atomic":0.04214508118209198,"volume":664.3717182326269,"volume_molar":14.289071443428348,"formula_full":"As8 Pb4 S16","formula_reduced":"As2PbS4","formula_anonymous":"AB2C4","energy":-132.40237013,"energy_per_atom":-4.728656076071429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-124.35437013000002,"band_gap":0.7649999999999997,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001929,"is_theoretical":false,"updated_at":"2021-11-28T01:35:12.146000Z","spacegroup":62}]}