{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=12160","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=12158","results":[{"id":"mp-1111820","created_at":"2022-09-04T14:42:49.837146Z","structure_string":"Cs2 Na1 Pr1 Cl6\n1.0\n0.000000 5.561016 5.561016\n5.561016 0.000000 5.561016\n5.561016 5.561016 0.000000\nCs Na Pr Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.752128 0.247872 0.247872 Cl\n0.247872 0.247872 0.752128 Cl\n0.247872 0.752128 0.752128 Cl\n0.247872 0.752128 0.247872 Cl\n0.752128 0.247872 0.752128 Cl\n0.752128 0.752128 0.247872 Cl\n","nsites":10,"nelements":4,"elements":["Cs","Na","Pr","Cl"],"chemical_system":"Cl-Cs-Na-Pr","density":3.101558632479139,"density_atomic":0.029074186401778675,"volume":343.9477157437578,"volume_molar":20.713015582893775,"formula_full":"Cs2 Na1 Pr1 Cl6","formula_reduced":"Cs2NaPrCl6","formula_anonymous":"ABC2D6","energy":-43.7362931,"energy_per_atom":-4.37362931,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-40.0522931,"band_gap":4.9676,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003329,"is_theoretical":true,"updated_at":"2021-11-28T01:35:51.086000Z","spacegroup":225},{"id":"mp-757612","created_at":"2022-09-04T14:42:49.838968Z","structure_string":"Ag14 Pb6 O18\n1.0\n5.214310 7.164526 0.000000\n-5.214310 7.164526 0.000000\n0.000000 3.364750 8.250303\nAg Pb O\n14 6 18\ndirect\n0.500000 0.000000 0.000000 Ag\n0.664699 0.168862 0.666063 Ag\n0.166681 0.166681 0.166657 Ag\n0.335301 0.831138 0.333937 Ag\n0.254383 0.254383 0.754281 Ag\n0.078350 0.078350 0.578296 Ag\n0.921650 0.921650 0.421704 Ag\n0.745617 0.745617 0.245719 Ag\n0.584719 0.584719 0.093584 Ag\n0.415281 0.415281 0.906416 Ag\n0.833319 0.833319 0.833343 Ag\n0.000000 0.500000 0.000000 Ag\n0.168862 0.664699 0.666063 Ag\n0.831138 0.335301 0.333937 Ag\n0.499140 0.172143 0.334738 Pb\n0.832436 0.167564 0.000000 Pb\n0.500860 0.827857 0.665262 Pb\n0.167564 0.832436 0.000000 Pb\n0.827857 0.500860 0.665262 Pb\n0.172143 0.499140 0.334738 Pb\n0.561133 0.185174 0.063240 O\n0.771842 0.148412 0.271555 O\n0.438867 0.814826 0.936760 O\n0.481184 0.102534 0.605859 O\n0.104917 0.104917 0.981372 O\n0.227126 0.227126 0.353180 O\n0.851588 0.228158 0.728445 O\n0.518816 0.897466 0.394141 O\n0.895083 0.895083 0.018628 O\n0.437786 0.437786 0.313114 O\n0.772874 0.772874 0.646820 O\n0.814826 0.438867 0.936760 O\n0.148412 0.771842 0.271555 O\n0.562214 0.562214 0.686886 O\n0.185174 0.561133 0.063240 O\n0.897466 0.518816 0.394141 O\n0.228158 0.851588 0.728445 O\n0.102534 0.481184 0.605859 O\n","nsites":38,"nelements":3,"elements":["Ag","Pb","O"],"chemical_system":"Ag-O-Pb","density":8.192763869987525,"density_atomic":0.06164521789416718,"volume":616.4306218405877,"volume_molar":9.769031509206181,"formula_full":"Ag14 Pb6 O18","formula_reduced":"Ag7(PbO3)3","formula_anonymous":"A3B7C9","energy":-182.03344696,"energy_per_atom":-4.790353867368421,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-169.66744696,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0025372,"is_theoretical":true,"updated_at":"2021-11-28T01:35:53.781000Z","spacegroup":12},{"id":"mp-1199668","created_at":"2022-09-04T14:42:49.840668Z","structure_string":"K4 Eu2 Nb10 O30\n1.0\n12.746234 0.000000 0.000000\n0.000000 12.746234 0.000000\n0.000000 0.000000 3.970656\nK Eu Nb O\n4 2 10 30\ndirect\n0.330628 0.169372 0.500000 K\n0.669372 0.830628 0.500000 K\n0.169372 0.669372 0.500000 K\n0.830628 0.330628 0.500000 K\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.500000 Eu\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.214215 0.925742 0.000000 Nb\n0.785785 0.074258 0.000000 Nb\n0.285785 0.425742 0.000000 Nb\n0.714215 0.574258 0.000000 Nb\n0.925742 0.785785 0.000000 Nb\n0.074258 0.214215 0.000000 Nb\n0.425742 0.714215 0.000000 Nb\n0.574258 0.285785 0.000000 Nb\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.286442 0.786442 0.000000 O\n0.713558 0.213558 0.000000 O\n0.213558 0.286442 0.000000 O\n0.786442 0.713558 0.000000 O\n0.156732 0.503982 0.000000 O\n0.843268 0.496018 0.000000 O\n0.343268 0.003982 0.000000 O\n0.656732 0.996018 0.000000 O\n0.503982 0.843268 0.000000 O\n0.496018 0.156732 0.000000 O\n0.003982 0.656732 0.000000 O\n0.996018 0.343268 0.000000 O\n0.431657 0.697696 0.500000 O\n0.568343 0.302304 0.500000 O\n0.068343 0.197696 0.500000 O\n0.931657 0.802304 0.500000 O\n0.697696 0.568343 0.500000 O\n0.302304 0.431657 0.500000 O\n0.197696 0.931657 0.500000 O\n0.802304 0.068343 0.500000 O\n0.564921 0.631539 0.000000 O\n0.435079 0.368461 0.000000 O\n0.935079 0.131539 0.000000 O\n0.064921 0.868461 0.000000 O\n0.631539 0.435079 0.000000 O\n0.368461 0.564921 0.000000 O\n0.131539 0.064921 0.000000 O\n0.868461 0.935079 0.000000 O\n","nsites":46,"nelements":4,"elements":["K","Eu","Nb","O"],"chemical_system":"Eu-K-Nb-O","density":4.811911503963107,"density_atomic":0.07130693902968183,"volume":645.0985083071971,"volume_molar":8.445378306721674,"formula_full":"K4 Eu2 Nb10 O30","formula_reduced":"K2EuNb5O15","formula_anonymous":"AB2C5D15","energy":-412.40727251,"energy_per_atom":-8.965375489347826,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-391.79727251,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.1468646,"is_theoretical":false,"updated_at":"2021-11-28T01:36:09.479000Z","spacegroup":127},{"id":"mp-1025314","created_at":"2022-09-04T14:42:49.849840Z","structure_string":"Mn1 Al2 S4\n1.0\n12.335119 -1.833247 0.000000\n12.335119 1.833247 0.000000\n12.062662 0.000000 3.163565\nMn Al S\n1 2 4\ndirect\n0.937550 0.937550 0.937550 Mn\n0.703567 0.703567 0.703567 Al\n0.468490 0.468490 0.468490 Al\n0.004954 0.004954 0.004954 S\n0.826517 0.826517 0.826517 S\n0.578530 0.578530 0.578530 S\n0.407593 0.407593 0.407593 S\n","nsites":7,"nelements":3,"elements":["Mn","Al","S"],"chemical_system":"Al-Mn-S","density":2.7524631276448557,"density_atomic":0.048924563058003474,"volume":143.07741474770071,"volume_molar":12.309033302679337,"formula_full":"Mn1 Al2 S4","formula_reduced":"Mn(AlS2)2","formula_anonymous":"AB2C4","energy":-41.02801501,"energy_per_atom":-5.861145001428571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.01601501,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.5972668,"is_theoretical":false,"updated_at":"2021-11-28T01:35:51.475000Z","spacegroup":160},{"id":"mp-761215","created_at":"2022-09-04T14:42:49.851556Z","structure_string":"Li3 Fe8 B8 O24\n1.0\n5.275611 0.000000 0.000000\n-0.103227 9.123829 0.000000\n-2.465297 -4.548582 10.103902\nLi Fe B O\n3 8 8 24\ndirect\n0.725283 0.086857 0.836250 Li\n0.016488 0.347451 0.338203 Li\n0.232147 0.585266 0.841701 Li\n0.987770 0.971401 0.622586 Fe\n0.725945 0.050512 0.116385 Fe\n0.536838 0.534948 0.370648 Fe\n0.749116 0.431949 0.874691 Fe\n0.233060 0.562502 0.122333 Fe\n0.491382 0.473217 0.620061 Fe\n0.019817 0.015643 0.370269 Fe\n0.248884 0.933688 0.875181 Fe\n0.979717 0.306141 0.622107 B\n0.729686 0.726510 0.121536 B\n0.514819 0.189256 0.372135 B\n0.764389 0.764805 0.870319 B\n0.480216 0.809533 0.627605 B\n0.237687 0.229908 0.126618 B\n0.038021 0.683619 0.371008 B\n0.259817 0.268089 0.871999 B\n0.990030 0.211739 0.144681 O\n0.861306 0.884089 0.173547 O\n0.869094 0.597448 0.077558 O\n0.909739 0.556823 0.374267 O\n0.955417 0.839903 0.423657 O\n0.756954 0.170887 0.333776 O\n0.747698 0.338734 0.660186 O\n0.470864 0.708079 0.110769 O\n0.357554 0.379822 0.158880 O\n0.538287 0.653349 0.575713 O\n0.653864 0.934552 0.646751 O\n0.368536 0.095094 0.078653 O\n0.663524 0.915713 0.919645 O\n0.362478 0.061953 0.362974 O\n0.429777 0.342378 0.417140 O\n0.591750 0.624490 0.824063 O\n0.515253 0.258727 0.870352 O\n0.255134 0.669584 0.318662 O\n0.247939 0.843416 0.667173 O\n0.035111 0.146250 0.567678 O\n0.154704 0.429384 0.641044 O\n0.155330 0.415823 0.914207 O\n0.089124 0.125568 0.827039 O\n0.018303 0.757951 0.868158 O\n","nsites":43,"nelements":4,"elements":["Li","Fe","B","O"],"chemical_system":"B-Fe-Li-O","density":3.202868538448727,"density_atomic":0.08841570783491196,"volume":486.33892158946173,"volume_molar":6.811166146228701,"formula_full":"Li3 Fe8 B8 O24","formula_reduced":"Li3Fe8(BO3)8","formula_anonymous":"A3B8C8D24","energy":-342.66463713,"energy_per_atom":-7.968945049534884,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-308.12863713,"band_gap":1.1153,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":36.9717603,"is_theoretical":true,"updated_at":"2021-11-28T01:35:54.675000Z","spacegroup":1},{"id":"mp-561336","created_at":"2022-09-04T14:42:49.854075Z","structure_string":"Li4 Mg4 Si8 O22\n1.0\n6.960519 0.000000 0.000000\n-1.917728 7.253263 0.000000\n-1.678221 -1.931900 8.369544\nLi Mg Si O\n4 4 8 22\ndirect\n0.610393 0.794243 0.195539 Li\n0.141944 0.753891 0.151798 Li\n0.389607 0.205757 0.804461 Li\n0.858056 0.246109 0.848202 Li\n0.117671 0.380291 0.610748 Mg\n0.368869 0.619790 0.398894 Mg\n0.631131 0.380210 0.601106 Mg\n0.882329 0.619709 0.389252 Mg\n0.759526 0.608304 0.968314 Si\n0.959620 0.225658 0.233411 Si\n0.521350 0.224260 0.225586 Si\n0.232543 0.025230 0.404924 Si\n0.240474 0.391696 0.031686 Si\n0.767457 0.974770 0.595076 Si\n0.478650 0.775740 0.774414 Si\n0.040380 0.774342 0.766589 Si\n0.324174 0.594018 0.158691 O\n0.975336 0.739835 0.933190 O\n0.399464 0.260015 0.058368 O\n0.414072 0.590008 0.629726 O\n0.063278 0.415993 0.373814 O\n0.675826 0.405982 0.841309 O\n0.979553 0.952381 0.705550 O\n0.290379 0.848872 0.818486 O\n0.020447 0.047619 0.294450 O\n0.674506 0.805331 0.436032 O\n0.182539 0.805483 0.416031 O\n0.024664 0.260165 0.066810 O\n0.709621 0.151128 0.181514 O\n0.381435 0.038624 0.274247 O\n0.600536 0.739985 0.941632 O\n0.817461 0.194517 0.583969 O\n0.618565 0.961376 0.725753 O\n0.936722 0.584007 0.626186 O\n0.183164 0.382214 0.844123 O\n0.325494 0.194669 0.563968 O\n0.816836 0.617786 0.155877 O\n0.585928 0.409992 0.370274 O\n","nsites":38,"nelements":4,"elements":["Li","Mg","Si","O"],"chemical_system":"Li-Mg-O-Si","density":2.757374486337293,"density_atomic":0.08993044685774026,"volume":422.54877327710466,"volume_molar":6.696442606947503,"formula_full":"Li4 Mg4 Si8 O22","formula_reduced":"Li2Mg2Si4O11","formula_anonymous":"A2B2C4D11","energy":-284.71955642999995,"energy_per_atom":-7.492619906052631,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-269.60555643,"band_gap":5.0231,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004904,"is_theoretical":false,"updated_at":"2021-11-28T01:35:57.974000Z","spacegroup":2},{"id":"mp-2865","created_at":"2022-09-04T14:42:49.897045Z","structure_string":"K8 Cu4 F16\n1.0\n-2.967621 2.967621 12.894794\n2.967621 -2.967621 12.894794\n2.967621 2.967621 -12.894794\nK Cu F\n8 4 16\ndirect\n0.428958 0.428958 0.000000 K\n0.571042 0.571042 0.000000 K\n0.071042 0.071042 0.000000 K\n0.928958 0.928958 0.000000 K\n0.321042 0.821042 0.500000 K\n0.178958 0.678958 0.500000 K\n0.678958 0.178958 0.500000 K\n0.821042 0.321042 0.500000 K\n0.250000 0.250000 0.000000 Cu\n0.750000 0.750000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.518115 0.981885 0.000000 F\n0.018115 0.018115 0.536231 F\n0.481885 0.481885 0.463769 F\n0.981885 0.518115 0.000000 F\n0.768115 0.731885 0.500000 F\n0.268115 0.768115 0.036231 F\n0.731885 0.231885 0.963769 F\n0.231885 0.268115 0.500000 F\n0.326770 0.326770 0.000000 F\n0.673230 0.673230 0.000000 F\n0.173230 0.173230 0.000000 F\n0.826770 0.826770 0.000000 F\n0.923230 0.423230 0.500000 F\n0.576770 0.076770 0.500000 F\n0.076770 0.576770 0.500000 F\n0.423230 0.923230 0.500000 F\n","nsites":28,"nelements":3,"elements":["K","Cu","F"],"chemical_system":"Cu-F-K","density":3.183819823103303,"density_atomic":0.061640586205156125,"volume":454.24616675137736,"volume_molar":9.769765556668668,"formula_full":"K8 Cu4 F16","formula_reduced":"K2CuF4","formula_anonymous":"AB2C4","energy":-127.1543303,"energy_per_atom":-4.541226082142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-119.76233030000002,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0011798,"is_theoretical":true,"updated_at":"2021-11-28T01:35:47.925000Z","spacegroup":142},{"id":"mp-851094","created_at":"2022-09-04T14:42:49.857337Z","structure_string":"Ti7 Cr12 O48\n1.0\n5.042519 0.000000 0.000000\n-0.030824 10.484555 0.000000\n-0.326920 -0.058707 17.453915\nTi Cr O\n7 12 48\ndirect\n0.093899 0.258800 0.252024 Ti\n0.257182 0.080181 0.973123 Ti\n0.285506 0.929938 0.476427 Ti\n0.715173 0.432624 0.523801 Ti\n0.736559 0.572670 0.019431 Ti\n0.744377 0.915448 0.035362 Ti\n0.925258 0.747291 0.752063 Ti\n0.202567 0.755704 0.943175 Cr\n0.205560 0.022002 0.657048 Cr\n0.210379 0.474735 0.653328 Cr\n0.268622 0.527289 0.154176 Cr\n0.271034 0.973081 0.160448 Cr\n0.262516 0.252045 0.445468 Cr\n0.735222 0.751579 0.553990 Cr\n0.721005 0.025148 0.846820 Cr\n0.734186 0.479244 0.842114 Cr\n0.793999 0.524671 0.343481 Cr\n0.785377 0.978038 0.345677 Cr\n0.786859 0.246988 0.058949 Cr\n0.060034 0.221936 0.995336 O\n0.046401 0.607824 0.368195 O\n0.051822 0.900648 0.384670 O\n0.128854 0.625993 0.208939 O\n0.091273 0.873740 0.204078 O\n0.117607 0.116685 0.466740 O\n0.053830 0.366370 0.467566 O\n0.078234 0.997212 0.068864 O\n0.062312 0.506389 0.078999 O\n0.120385 0.752543 0.845331 O\n0.125682 0.613241 0.697716 O\n0.109461 0.881959 0.703170 O\n0.310335 0.117395 0.204054 O\n0.304902 0.381950 0.201195 O\n0.317191 0.255183 0.350518 O\n0.381278 0.988857 0.572331 O\n0.428631 0.500671 0.580015 O\n0.416958 0.894351 0.968726 O\n0.438988 0.638607 0.973297 O\n0.403771 0.102659 0.711232 O\n0.358970 0.381484 0.710256 O\n0.440369 0.102508 0.879449 O\n0.464640 0.408782 0.863549 O\n0.454479 0.769472 0.497091 O\n0.542162 0.270196 0.501648 O\n0.556637 0.587765 0.120513 O\n0.567076 0.894550 0.120514 O\n0.600374 0.607956 0.290743 O\n0.633386 0.888648 0.285972 O\n0.582160 0.106501 0.033275 O\n0.631267 0.376922 0.029047 O\n0.567116 0.002883 0.419212 O\n0.617689 0.488336 0.426550 O\n0.679280 0.754696 0.647154 O\n0.689473 0.619456 0.789351 O\n0.679794 0.886755 0.800636 O\n0.875812 0.114790 0.302442 O\n0.882535 0.382091 0.295300 O\n0.878829 0.241255 0.151770 O\n0.898148 0.522413 0.929135 O\n0.919618 0.989855 0.927820 O\n0.879338 0.614393 0.533010 O\n0.945623 0.865670 0.531918 O\n0.892047 0.119217 0.797171 O\n0.917224 0.383640 0.795267 O\n0.956325 0.107648 0.633563 O\n0.942445 0.397771 0.614320 O\n0.918777 0.751267 0.012002 O\n","nsites":67,"nelements":3,"elements":["Ti","Cr","O"],"chemical_system":"Cr-O-Ti","density":3.107773600015883,"density_atomic":0.07260798767906938,"volume":922.7634884489989,"volume_molar":8.294047187505232,"formula_full":"Ti7 Cr12 O48","formula_reduced":"Ti7Cr12O48","formula_anonymous":"A7B12C48","energy":-551.20915426,"energy_per_atom":-8.22700230238806,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-494.24515426,"band_gap":0.8711000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0009809,"is_theoretical":true,"updated_at":"2021-11-28T01:36:10.465000Z","spacegroup":1},{"id":"mp-570219","created_at":"2022-09-04T14:42:49.861749Z","structure_string":"In2 Br6\n1.0\n6.009549 3.459728 0.000000\n-6.009549 3.459728 0.000000\n0.000000 2.250234 6.780283\nIn Br\n2 6\ndirect\n0.165969 0.834031 0.000000 In\n0.834031 0.165969 0.000000 In\n0.217813 0.217813 0.766044 Br\n0.068321 0.425376 0.231189 Br\n0.782187 0.782187 0.233956 Br\n0.931679 0.574624 0.768811 Br\n0.425376 0.068321 0.231189 Br\n0.574624 0.931679 0.768811 Br\n","nsites":8,"nelements":2,"elements":["In","Br"],"chemical_system":"Br-In","density":4.176095580222138,"density_atomic":0.028374507567768662,"volume":281.94321895782986,"volume_molar":21.2237718861444,"formula_full":"In2 Br6","formula_reduced":"InBr3","formula_anonymous":"AB3","energy":-25.25225331,"energy_per_atom":-3.15653166375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.04825331,"band_gap":2.489,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009742,"is_theoretical":false,"updated_at":"2021-11-28T01:35:54.601000Z","spacegroup":12},{"id":"mp-1055423","created_at":"2022-09-04T14:42:49.865549Z","structure_string":"Pu4\n1.0\n-0.018661 0.198357 3.522173\n4.535293 -0.273562 -0.014382\n1.969982 4.375312 0.246116\nPu\n4\ndirect\n0.857106 0.340361 0.247748 Pu\n0.581779 0.841192 0.251814 Pu\n0.418545 0.158791 0.748301 Pu\n0.142573 0.659657 0.752137 Pu\n","nsites":4,"nelements":1,"elements":["Pu"],"chemical_system":"Pu","density":22.647044571012607,"density_atomic":0.05589495502121435,"volume":71.56280917449243,"volume_molar":10.774032750745322,"formula_full":"Pu4","formula_reduced":"Pu","formula_anonymous":"A","energy":-56.71455862,"energy_per_atom":-14.178639655,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-56.71455862,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014306,"is_theoretical":true,"updated_at":"2021-11-28T01:35:55.550000Z","spacegroup":2},{"id":"mp-1189897","created_at":"2022-09-04T14:42:49.870633Z","structure_string":"Ba4 Th2 S12\n1.0\n5.549361 0.000000 0.000000\n0.000000 5.549361 0.000000\n0.000000 0.000000 16.188725\nBa Th S\n4 2 12\ndirect\n0.000000 0.000000 0.136598 Ba\n0.500000 0.500000 0.636598 Ba\n0.500000 0.500000 0.363402 Ba\n0.000000 0.000000 0.863402 Ba\n0.000000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.311505 0.500000 0.167522 S\n0.688495 0.500000 0.167522 S\n0.000000 0.811505 0.667522 S\n0.000000 0.188495 0.667522 S\n0.188495 0.000000 0.332478 S\n0.811505 0.000000 0.332478 S\n0.500000 0.688495 0.832478 S\n0.500000 0.311505 0.832478 S\n0.000000 0.500000 0.973671 S\n0.000000 0.500000 0.473671 S\n0.500000 0.000000 0.526329 S\n0.500000 0.000000 0.026329 S\n","nsites":18,"nelements":3,"elements":["Ba","Th","S"],"chemical_system":"Ba-S-Th","density":4.657025858017183,"density_atomic":0.03610554492653979,"volume":498.538383415144,"volume_molar":16.67926843993804,"formula_full":"Ba4 Th2 S12","formula_reduced":"Ba2ThS6","formula_anonymous":"AB2C6","energy":-107.85639594,"energy_per_atom":-5.992021996666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-101.82039594,"band_gap":1.3091000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.001698,"is_theoretical":false,"updated_at":"2021-11-28T01:36:11.563000Z","spacegroup":137},{"id":"mp-1186391","created_at":"2022-09-04T14:42:49.871991Z","structure_string":"Np2 Te6\n1.0\n3.301884 -5.719031 0.000000\n3.301884 5.719031 0.000000\n0.000000 0.000000 5.977651\nNp Te\n2 6\ndirect\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n0.173682 0.347363 0.250000 Te\n0.652637 0.826318 0.250000 Te\n0.173682 0.826318 0.250000 Te\n0.826318 0.652637 0.750000 Te\n0.347363 0.173682 0.750000 Te\n0.826318 0.173682 0.750000 Te\n","nsites":8,"nelements":2,"elements":["Np","Te"],"chemical_system":"Np-Te","density":9.117711607680336,"density_atomic":0.035436039192973195,"volume":225.75886533014003,"volume_molar":16.99439581044984,"formula_full":"Np2 Te6","formula_reduced":"NpTe3","formula_anonymous":"AB3","energy":-49.53977456,"energy_per_atom":-6.19247182,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-47.00777456,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.4035967,"is_theoretical":true,"updated_at":"2021-11-28T01:35:53.256000Z","spacegroup":194}]}