{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=92","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=90","results":[{"id":"mp-20671","created_at":"2022-09-04T14:45:16.221637Z","structure_string":"U4 Co4 Ge4\n1.0\n4.287220 0.000000 0.000000\n0.000000 6.693007 0.000000\n0.000000 0.000000 7.099451\nU Co Ge\n4 4 4\ndirect\n0.250000 0.017214 0.796478 U\n0.250000 0.517214 0.703522 U\n0.750000 0.982786 0.203522 U\n0.750000 0.482786 0.296478 U\n0.250000 0.283729 0.072013 Co\n0.250000 0.783729 0.427987 Co\n0.750000 0.716271 0.927987 Co\n0.750000 0.216271 0.572013 Co\n0.250000 0.690117 0.092014 Ge\n0.250000 0.190117 0.407986 Ge\n0.750000 0.309883 0.907986 Ge\n0.750000 0.809883 0.592014 Ge\n","nsites":12,"nelements":3,"elements":["U","Co","Ge"],"chemical_system":"Co-Ge-U","density":12.050961791187767,"density_atomic":0.05890598612120513,"volume":203.71444041881864,"volume_molar":10.223308625389663,"formula_full":"U4 Co4 Ge4","formula_reduced":"UCoGe","formula_anonymous":"ABC","energy":-96.12146646,"energy_per_atom":-8.010122205,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-96.12146646,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0261159,"is_theoretical":false,"updated_at":"2021-11-28T01:37:00.093000Z","spacegroup":62},{"id":"mp-30895","created_at":"2022-09-04T14:45:16.403206Z","structure_string":"Ba12 Mn10 O32\n1.0\n2.900756 -6.649284 0.000000\n2.900756 6.649284 0.000000\n0.000000 0.000000 20.620658\nBa Mn O\n12 10 32\ndirect\n0.355738 0.644262 0.977544 Ba\n0.644262 0.355738 0.022456 Ba\n0.144262 0.855738 0.477544 Ba\n0.855738 0.144262 0.522456 Ba\n0.087209 0.912791 0.678624 Ba\n0.912791 0.087209 0.321376 Ba\n0.412791 0.587209 0.178624 Ba\n0.587209 0.412791 0.821376 Ba\n0.379273 0.620727 0.664180 Ba\n0.620727 0.379273 0.335820 Ba\n0.120727 0.879273 0.164180 Ba\n0.879273 0.120727 0.835820 Ba\n0.122879 0.877121 0.906429 Mn\n0.877121 0.122879 0.093571 Mn\n0.377121 0.622879 0.406429 Mn\n0.622879 0.377121 0.593571 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.249552 0.750448 0.810923 Mn\n0.750448 0.249552 0.189077 Mn\n0.250448 0.749552 0.310923 Mn\n0.749552 0.250448 0.689077 Mn\n0.489464 0.943587 0.383926 O\n0.943587 0.489464 0.616074 O\n0.010536 0.556413 0.883926 O\n0.556413 0.010536 0.116074 O\n0.510536 0.056413 0.616074 O\n0.056413 0.510536 0.383926 O\n0.989464 0.443587 0.116074 O\n0.443587 0.989464 0.883926 O\n0.758207 0.795585 0.068832 O\n0.795585 0.758207 0.931168 O\n0.741793 0.704415 0.568832 O\n0.704415 0.741793 0.431168 O\n0.241793 0.204415 0.931168 O\n0.204415 0.241793 0.068832 O\n0.258207 0.295585 0.431168 O\n0.295585 0.258207 0.568832 O\n0.146716 0.853284 0.000289 O\n0.853284 0.146716 0.999711 O\n0.353284 0.646716 0.500289 O\n0.646716 0.353284 0.499711 O\n0.089576 0.910424 0.816332 O\n0.910424 0.089576 0.183668 O\n0.488272 0.011728 0.750000 O\n0.011728 0.488272 0.250000 O\n0.511728 0.988272 0.250000 O\n0.988272 0.511728 0.750000 O\n0.887650 0.112350 0.686471 O\n0.112350 0.887650 0.313529 O\n0.612350 0.387650 0.186471 O\n0.387650 0.612350 0.813529 O\n0.589576 0.410424 0.683668 O\n0.410424 0.589576 0.316332 O\n","nsites":54,"nelements":3,"elements":["Ba","Mn","O"],"chemical_system":"Ba-Mn-O","density":5.655685263075578,"density_atomic":0.06788520954205626,"volume":795.4604598597565,"volume_molar":8.87106455238849,"formula_full":"Ba12 Mn10 O32","formula_reduced":"Ba6Mn5O16","formula_anonymous":"A5B6C16","energy":-409.23053968,"energy_per_atom":-7.578343327407407,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-370.56653968,"band_gap":1.2141000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":29.9997824,"is_theoretical":false,"updated_at":"2021-11-28T01:36:59.084000Z","spacegroup":64},{"id":"mp-556356","created_at":"2022-09-04T14:45:16.408110Z","structure_string":"Na4 Sr2 Al8 Si8 O32\n1.0\n-4.278267 4.983988 8.463048\n4.278267 -4.983988 8.463048\n4.278267 4.983988 -8.463048\nNa Sr Al Si O\n4 2 8 8 32\ndirect\n0.580406 0.362772 0.133860 Na\n0.728912 0.862772 0.782366 Na\n0.080406 0.946546 0.217634 Na\n0.228912 0.446546 0.866140 Na\n0.654031 0.654031 0.000000 Sr\n0.154031 0.154031 0.000000 Sr\n0.372402 0.994090 0.239703 Al\n0.760459 0.088041 0.227240 Al\n0.254387 0.494090 0.621688 Al\n0.360801 0.588041 0.327582 Al\n0.260459 0.033219 0.672418 Al\n0.860801 0.533219 0.772760 Al\n0.754387 0.132699 0.760297 Al\n0.872402 0.632699 0.378312 Al\n0.553057 0.761854 0.318362 Si\n0.053057 0.734695 0.791203 Si\n0.943492 0.261854 0.208797 Si\n0.443492 0.234695 0.681638 Si\n0.444636 0.821562 0.774696 Si\n0.046866 0.669940 0.225304 Si\n0.546866 0.321562 0.376926 Si\n0.944636 0.169940 0.623074 Si\n0.418588 0.393479 0.268225 O\n0.125254 0.150363 0.731775 O\n0.416928 0.623467 0.224742 O\n0.342157 0.972162 0.816641 O\n0.625254 0.893479 0.974891 O\n0.842157 0.025516 0.369995 O\n0.458297 0.757933 0.594749 O\n0.940842 0.655556 0.280298 O\n0.875258 0.155556 0.714714 O\n0.375258 0.660544 0.719702 O\n0.163184 0.863548 0.405251 O\n0.389018 0.416699 0.740505 O\n0.898725 0.123467 0.206539 O\n0.351946 0.074267 0.433559 O\n0.633007 0.282766 0.801740 O\n0.889018 0.148513 0.972319 O\n0.655521 0.472162 0.630005 O\n0.676194 0.648513 0.259495 O\n0.981026 0.782766 0.649759 O\n0.663184 0.257933 0.299636 O\n0.958297 0.363548 0.700364 O\n0.851946 0.418387 0.277679 O\n0.140708 0.574267 0.722321 O\n0.918588 0.650363 0.025109 O\n0.440842 0.160544 0.285286 O\n0.155521 0.525516 0.183359 O\n0.176194 0.916699 0.027681 O\n0.916928 0.692186 0.793461 O\n0.398725 0.192186 0.775258 O\n0.640708 0.918387 0.566441 O\n0.133007 0.331267 0.350241 O\n0.481026 0.831267 0.198260 O\n","nsites":54,"nelements":5,"elements":["Na","Sr","Al","Si","O"],"chemical_system":"Al-Na-O-Si-Sr","density":2.805926019908755,"density_atomic":0.07481041978180182,"volume":721.8245821571488,"volume_molar":8.049868958849137,"formula_full":"Na4 Sr2 Al8 Si8 O32","formula_reduced":"Na2SrAl4(SiO4)4","formula_anonymous":"AB2C4D4E16","energy":-418.39363457,"energy_per_atom":-7.748030269814815,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-396.40963457,"band_gap":4.7045,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004615,"is_theoretical":false,"updated_at":"2021-11-28T01:36:56.793000Z","spacegroup":45},{"id":"mp-5033","created_at":"2022-09-04T14:45:16.770234Z","structure_string":"Tl2 Si1 F6\n1.0\n0.000000 4.329637 4.329637\n4.329637 0.000000 4.329637\n4.329637 4.329637 0.000000\nTl Si F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Si\n0.800918 0.800918 0.199082 F\n0.800918 0.199082 0.800918 F\n0.199082 0.800918 0.199082 F\n0.199082 0.199082 0.800918 F\n0.199082 0.800918 0.800918 F\n0.800918 0.199082 0.199082 F\n","nsites":9,"nelements":3,"elements":["Tl","Si","F"],"chemical_system":"F-Si-Tl","density":5.634976363465802,"density_atomic":0.055444446828410265,"volume":162.32464231906295,"volume_molar":10.861576054022777,"formula_full":"Tl2 Si1 F6","formula_reduced":"Tl2SiF6","formula_anonymous":"AB2C6","energy":-48.09543447,"energy_per_atom":-5.343937163333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.32343447,"band_gap":4.976,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":4.16e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:54.459000Z","spacegroup":225},{"id":"mp-10214","created_at":"2022-09-04T14:45:20.404536Z","structure_string":"Y2 Ge1 Rh3\n1.0\n4.303023 -2.809664 0.000000\n4.303023 2.809664 0.000000\n2.468449 0.000000 4.507436\nY Ge Rh\n2 1 3\ndirect\n0.629269 0.629269 0.629269 Y\n0.370731 0.370731 0.370731 Y\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n","nsites":6,"nelements":3,"elements":["Y","Ge","Rh"],"chemical_system":"Ge-Rh-Y","density":8.51930062094522,"density_atomic":0.055050799598922714,"volume":108.99024253441387,"volume_molar":10.939243033479656,"formula_full":"Y2 Ge1 Rh3","formula_reduced":"Y2GeRh3","formula_anonymous":"AB2C3","energy":-44.90952378,"energy_per_atom":-7.48492063,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.90952378,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0050076,"is_theoretical":false,"updated_at":"2021-11-28T01:37:04.890000Z","spacegroup":166},{"id":"mp-19500","created_at":"2022-09-04T14:45:16.772176Z","structure_string":"Ba2 Cr20 O30\n1.0\n5.225933 -5.865648 0.000000\n5.225933 5.865648 0.000000\n0.000000 0.000000 9.628392\nBa Cr O\n2 20 30\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.418207 0.906617 0.114744 Cr\n0.081793 0.593383 0.614744 Cr\n0.406617 0.918207 0.385256 Cr\n0.093383 0.581793 0.885256 Cr\n0.581793 0.093383 0.885256 Cr\n0.918207 0.406617 0.385256 Cr\n0.593383 0.081793 0.614744 Cr\n0.906617 0.418207 0.114744 Cr\n0.788500 0.042881 0.143291 Cr\n0.711500 0.457119 0.643291 Cr\n0.542881 0.288500 0.356709 Cr\n0.957119 0.211500 0.856709 Cr\n0.211500 0.957119 0.856709 Cr\n0.288500 0.542881 0.356709 Cr\n0.457119 0.711500 0.643291 Cr\n0.042881 0.788500 0.143291 Cr\n0.816692 0.816692 0.865262 Cr\n0.683308 0.683308 0.365262 Cr\n0.316692 0.316692 0.634738 Cr\n0.183308 0.183308 0.134738 Cr\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.144904 0.144904 0.739793 O\n0.355096 0.355096 0.239793 O\n0.644904 0.644904 0.760207 O\n0.855096 0.855096 0.260207 O\n0.222507 0.958740 0.240321 O\n0.277493 0.541260 0.740321 O\n0.458740 0.722507 0.259679 O\n0.041260 0.777493 0.759679 O\n0.777493 0.041260 0.759679 O\n0.722507 0.458740 0.259679 O\n0.541260 0.277493 0.740321 O\n0.958740 0.222507 0.240321 O\n0.564690 0.064690 0.250000 O\n0.935310 0.435310 0.750000 O\n0.435310 0.935310 0.750000 O\n0.064690 0.564690 0.250000 O\n0.364741 0.103644 0.994563 O\n0.135259 0.396356 0.494563 O\n0.603644 0.864741 0.505437 O\n0.896356 0.635259 0.005437 O\n0.756198 0.243802 0.000000 O\n0.743802 0.256198 0.500000 O\n0.243802 0.756198 0.000000 O\n0.256198 0.743802 0.500000 O\n0.103644 0.364741 0.994563 O\n0.396356 0.135259 0.494563 O\n0.864741 0.603644 0.505437 O\n0.635259 0.896356 0.005437 O\n","nsites":52,"nelements":3,"elements":["Ba","Cr","O"],"chemical_system":"Ba-Cr-O","density":5.048274980637916,"density_atomic":0.08809266527094038,"volume":590.287509636214,"volume_molar":6.836143215190648,"formula_full":"Ba2 Cr20 O30","formula_reduced":"BaCr10O15","formula_anonymous":"AB10C15","energy":-466.30198299000006,"energy_per_atom":-8.96734582673077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-405.71198299,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":64.0025516,"is_theoretical":false,"updated_at":"2021-11-28T01:36:56.448000Z","spacegroup":64},{"id":"mp-554888","created_at":"2022-09-04T14:45:16.163317Z","structure_string":"K8 U8 I24 O88\n1.0\n7.399889 0.000000 0.000000\n0.000000 11.684745 0.000000\n0.000000 0.000000 26.006353\nK U I O\n8 8 24 88\ndirect\n0.553363 0.836954 0.978894 K\n0.946637 0.836954 0.478894 K\n0.446637 0.663046 0.478894 K\n0.446637 0.163046 0.021106 K\n0.053363 0.663046 0.978894 K\n0.946637 0.336954 0.021106 K\n0.553363 0.336954 0.521106 K\n0.053363 0.163046 0.521106 K\n0.463664 0.025058 0.848235 U\n0.463664 0.525058 0.651765 U\n0.036336 0.525058 0.151765 U\n0.036336 0.025058 0.348235 U\n0.963664 0.474942 0.848235 U\n0.536336 0.474942 0.348235 U\n0.963664 0.974942 0.651765 U\n0.536336 0.974942 0.151765 U\n0.564975 0.659725 0.203335 I\n0.138737 0.203861 0.155312 I\n0.638737 0.796139 0.344688 I\n0.046529 0.561343 0.562392 I\n0.546529 0.438657 0.937608 I\n0.064976 0.340275 0.296665 I\n0.435025 0.840275 0.703335 I\n0.546529 0.938657 0.562392 I\n0.953471 0.938657 0.062392 I\n0.361263 0.203861 0.655312 I\n0.361263 0.703861 0.844688 I\n0.935025 0.659725 0.703335 I\n0.638737 0.296139 0.155312 I\n0.935025 0.159725 0.796665 I\n0.046529 0.061343 0.937608 I\n0.453471 0.061343 0.437608 I\n0.453471 0.561343 0.062392 I\n0.861263 0.796139 0.844688 I\n0.138737 0.703861 0.344688 I\n0.564975 0.159725 0.296665 I\n0.953471 0.438657 0.437608 I\n0.861263 0.296139 0.655312 I\n0.435025 0.340275 0.796665 I\n0.064976 0.840275 0.203335 I\n0.281343 0.933755 0.666794 O\n0.025536 0.973521 0.583998 O\n0.830808 0.939950 0.126791 O\n0.038891 0.224666 0.344616 O\n0.284286 0.850704 0.857609 O\n0.525536 0.526479 0.583998 O\n0.330808 0.560050 0.126791 O\n0.718657 0.566245 0.166794 O\n0.608083 0.842577 0.410595 O\n0.822177 0.038209 0.023334 O\n0.623249 0.347490 0.664878 O\n0.330808 0.060050 0.373209 O\n0.865651 0.805132 0.038041 O\n0.222170 0.270714 0.253104 O\n0.108083 0.657423 0.410595 O\n0.123249 0.652510 0.835122 O\n0.391917 0.657423 0.910595 O\n0.376751 0.652510 0.335122 O\n0.677823 0.538209 0.976666 O\n0.634349 0.805132 0.538041 O\n0.461109 0.724666 0.655384 O\n0.277830 0.270714 0.753104 O\n0.784286 0.149296 0.642391 O\n0.474464 0.973521 0.083998 O\n0.715714 0.649296 0.357609 O\n0.590136 0.977888 0.220425 O\n0.090136 0.022112 0.279575 O\n0.365651 0.194868 0.461959 O\n0.961109 0.275334 0.844616 O\n0.284286 0.350704 0.642391 O\n0.608083 0.342577 0.089405 O\n0.090136 0.522112 0.220425 O\n0.169192 0.560050 0.626791 O\n0.215714 0.850704 0.357609 O\n0.891917 0.342577 0.589405 O\n0.677823 0.038209 0.523334 O\n0.169192 0.060050 0.873209 O\n0.781343 0.066245 0.833206 O\n0.722170 0.729286 0.246896 O\n0.961109 0.775334 0.655384 O\n0.830808 0.439950 0.373209 O\n0.538891 0.275334 0.344616 O\n0.538891 0.775334 0.155384 O\n0.974464 0.526479 0.083998 O\n0.891917 0.842577 0.910595 O\n0.974464 0.026479 0.416002 O\n0.777830 0.229286 0.753104 O\n0.669192 0.439950 0.873209 O\n0.218657 0.933755 0.166794 O\n0.909864 0.977888 0.720425 O\n0.025536 0.473521 0.916002 O\n0.669192 0.939950 0.626791 O\n0.281343 0.433755 0.833206 O\n0.777830 0.729286 0.746896 O\n0.715714 0.149296 0.142391 O\n0.876751 0.347490 0.164878 O\n0.474464 0.473521 0.416002 O\n0.876751 0.847490 0.335122 O\n0.215714 0.350704 0.142391 O\n0.322177 0.961791 0.476666 O\n0.376751 0.152510 0.164878 O\n0.177823 0.961791 0.976666 O\n0.134349 0.694868 0.538041 O\n0.218657 0.433755 0.333206 O\n0.108083 0.157423 0.089405 O\n0.277830 0.770714 0.746896 O\n0.409864 0.022112 0.779575 O\n0.461109 0.224666 0.844616 O\n0.391917 0.157423 0.589405 O\n0.123249 0.152510 0.664878 O\n0.038891 0.724666 0.155384 O\n0.909864 0.477888 0.779575 O\n0.623249 0.847490 0.835122 O\n0.822177 0.538209 0.476666 O\n0.409864 0.522112 0.720425 O\n0.365651 0.694868 0.038041 O\n0.784286 0.649296 0.857609 O\n0.718657 0.066245 0.333206 O\n0.722170 0.229286 0.253104 O\n0.322177 0.461791 0.023334 O\n0.525536 0.026479 0.916002 O\n0.865651 0.305132 0.461959 O\n0.590136 0.477888 0.279575 O\n0.634349 0.305132 0.961959 O\n0.222170 0.770714 0.246896 O\n0.177823 0.461791 0.523334 O\n0.781343 0.566245 0.666794 O\n0.134349 0.194868 0.961959 O\n","nsites":128,"nelements":4,"elements":["K","U","I","O"],"chemical_system":"I-K-O-U","density":4.926004418559247,"density_atomic":0.05692277607612578,"volume":2248.6605331549354,"volume_molar":10.579492384465365,"formula_full":"K8 U8 I24 O88","formula_reduced":"KUI3O11","formula_anonymous":"ABC3D11","energy":-787.32007763,"energy_per_atom":-6.150938106484375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-726.86407763,"band_gap":1.9515,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0899968,"is_theoretical":false,"updated_at":"2021-11-28T01:36:52.361000Z","spacegroup":61},{"id":"mp-19436","created_at":"2022-09-04T14:45:20.413959Z","structure_string":"La7 Mo7 O30\n1.0\n5.493078 -8.629987 0.000000\n5.493078 8.629987 0.000000\n-8.065200 0.000000 6.293102\nLa Mo O\n7 7 30\ndirect\n0.891101 0.660434 0.466752 La\n0.466752 0.891101 0.660434 La\n0.339566 0.533248 0.108899 La\n0.108899 0.339566 0.533248 La\n0.533248 0.108899 0.339566 La\n0.660434 0.466752 0.891101 La\n0.000000 0.000000 0.000000 La\n0.837576 0.012592 0.633031 Mo\n0.633031 0.837576 0.012592 Mo\n0.012592 0.633031 0.837576 Mo\n0.162424 0.987408 0.366969 Mo\n0.366969 0.162424 0.987408 Mo\n0.987408 0.366969 0.162424 Mo\n0.500000 0.500000 0.500000 Mo\n0.808888 0.628796 0.659248 O\n0.659248 0.808888 0.628796 O\n0.628796 0.659248 0.808888 O\n0.191112 0.371204 0.340752 O\n0.340752 0.191112 0.371204 O\n0.371204 0.340752 0.191112 O\n0.621998 0.975256 0.484371 O\n0.484371 0.621998 0.975256 O\n0.975256 0.484371 0.621998 O\n0.378002 0.024744 0.515629 O\n0.515629 0.378002 0.024744 O\n0.024744 0.515629 0.378002 O\n0.070401 0.010161 0.781313 O\n0.781313 0.070401 0.010161 O\n0.225077 0.605414 0.273057 O\n0.605414 0.273057 0.225077 O\n0.273057 0.225077 0.605414 O\n0.774923 0.394586 0.726943 O\n0.394586 0.726943 0.774923 O\n0.726943 0.774923 0.394586 O\n0.761373 0.295465 0.956449 O\n0.295465 0.956449 0.761373 O\n0.956449 0.761373 0.295465 O\n0.238627 0.704535 0.043551 O\n0.704535 0.043551 0.238627 O\n0.043551 0.238627 0.704535 O\n0.989839 0.218687 0.929599 O\n0.218687 0.929599 0.989839 O\n0.929599 0.989839 0.218687 O\n0.010161 0.781313 0.070401 O\n","nsites":44,"nelements":3,"elements":["La","Mo","O"],"chemical_system":"La-Mo-O","density":5.911021617811075,"density_atomic":0.07374490193827143,"volume":596.6514137727166,"volume_molar":8.166179087255234,"formula_full":"La7 Mo7 O30","formula_reduced":"La7Mo7O30","formula_anonymous":"A7B7C30","energy":-384.25610648,"energy_per_atom":-8.73309332909091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-341.23210648,"band_gap":1.1666000000000007,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.0048347,"is_theoretical":false,"updated_at":"2021-11-28T01:37:05.169000Z","spacegroup":148},{"id":"mp-24377","created_at":"2022-09-04T14:45:20.422709Z","structure_string":"V2 H40 S4 N4 O28\n1.0\n12.635635 0.000000 0.000000\n0.000000 6.354261 0.000000\n0.000000 2.743303 8.917913\nV H S N O\n2 40 4 4 28\ndirect\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.352064 0.326248 0.477039 H\n0.852064 0.673752 0.022961 H\n0.647936 0.673752 0.522961 H\n0.147936 0.326248 0.977039 H\n0.435215 0.336790 0.602294 H\n0.935215 0.663210 0.897706 H\n0.564785 0.663210 0.397706 H\n0.064785 0.336790 0.102294 H\n0.690149 0.993751 0.642771 H\n0.190149 0.006249 0.857229 H\n0.309851 0.006249 0.357229 H\n0.809851 0.993751 0.142771 H\n0.602048 0.937517 0.769178 H\n0.102048 0.062483 0.730822 H\n0.397952 0.062483 0.230822 H\n0.897952 0.937517 0.269178 H\n0.621561 0.102403 0.245912 H\n0.121561 0.897597 0.254088 H\n0.378439 0.897597 0.754088 H\n0.878439 0.102403 0.745912 H\n0.587855 0.329331 0.275966 H\n0.087855 0.670669 0.224034 H\n0.412145 0.670669 0.724034 H\n0.912145 0.329331 0.775966 H\n0.924164 0.367431 0.336574 H\n0.424164 0.632569 0.163426 H\n0.075836 0.632569 0.663426 H\n0.575836 0.367431 0.836574 H\n0.830311 0.462696 0.433355 H\n0.330311 0.537304 0.066645 H\n0.169689 0.537304 0.566645 H\n0.669689 0.462696 0.933355 H\n0.796605 0.403079 0.274856 H\n0.296605 0.596921 0.225144 H\n0.203395 0.596921 0.725144 H\n0.703395 0.403079 0.774856 H\n0.828594 0.199052 0.435216 H\n0.328594 0.800948 0.064784 H\n0.671406 0.199052 0.935216 H\n0.171406 0.800948 0.564784 H\n0.634632 0.739378 0.090971 S\n0.134632 0.260622 0.409029 S\n0.365368 0.260622 0.909029 S\n0.865368 0.739378 0.590971 S\n0.844648 0.357823 0.368902 N\n0.344648 0.642177 0.131098 N\n0.155352 0.642177 0.631098 N\n0.655352 0.357823 0.868902 N\n0.427346 0.299075 0.507099 O\n0.927346 0.700925 0.992901 O\n0.572654 0.700925 0.492901 O\n0.072654 0.299075 0.007099 O\n0.615906 0.026262 0.663622 O\n0.115906 0.973738 0.836378 O\n0.384094 0.973738 0.336378 O\n0.884094 0.026262 0.163622 O\n0.606844 0.173219 0.324857 O\n0.106844 0.826781 0.175143 O\n0.393156 0.826781 0.675143 O\n0.893156 0.173219 0.824857 O\n0.674672 0.948590 0.115436 O\n0.174672 0.051410 0.384564 O\n0.325328 0.051410 0.884564 O\n0.825328 0.948590 0.615436 O\n0.562528 0.622539 0.217879 O\n0.062528 0.377461 0.282121 O\n0.437472 0.377461 0.782121 O\n0.937472 0.622539 0.717879 O\n0.576049 0.785283 0.948300 O\n0.076049 0.214717 0.551700 O\n0.423951 0.214717 0.051700 O\n0.923951 0.785283 0.448300 O\n0.726357 0.588790 0.090171 O\n0.226357 0.411210 0.409829 O\n0.273643 0.411210 0.909829 O\n0.773643 0.588790 0.590171 O\n","nsites":78,"nelements":5,"elements":["V","H","S","N","O"],"chemical_system":"H-N-O-S-V","density":1.796092422656996,"density_atomic":0.10893545455359097,"volume":716.0203289153008,"volume_molar":5.528173343268513,"formula_full":"V2 H40 S4 N4 O28","formula_reduced":"VH20S2(NO7)2","formula_anonymous":"AB2C2D14E20","energy":-446.07313387,"energy_per_atom":-5.718886331666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-421.99313387,"band_gap":2.3098,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.998746,"is_theoretical":false,"updated_at":"2021-11-28T01:37:01.380000Z","spacegroup":14},{"id":"mp-2731","created_at":"2022-09-04T14:45:19.705449Z","structure_string":"Ti1 Ga3\n1.0\n-1.902893 1.902893 4.408582\n1.902893 -1.902893 4.408582\n1.902893 1.902893 -4.408582\nTi Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n","nsites":4,"nelements":2,"elements":["Ti","Ga"],"chemical_system":"Ga-Ti","density":6.6842917921890725,"density_atomic":0.06264296996122894,"volume":63.85393289104404,"volume_molar":9.613434298736523,"formula_full":"Ti1 Ga3","formula_reduced":"TiGa3","formula_anonymous":"AB3","energy":-18.47402953,"energy_per_atom":-4.6185073825,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.47402953,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007998,"is_theoretical":false,"updated_at":"2021-11-28T01:37:05.064000Z","spacegroup":139},{"id":"mp-11222","created_at":"2022-09-04T14:45:22.908705Z","structure_string":"Sm3 Al1\n1.0\n4.848246 0.000000 0.000000\n0.000000 4.848246 0.000000\n0.000000 0.000000 4.848246\nSm Al\n3 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Al\n","nsites":4,"nelements":2,"elements":["Sm","Al"],"chemical_system":"Al-Sm","density":6.965927641108263,"density_atomic":0.035099913635449835,"volume":113.96039436291156,"volume_molar":17.157138397964097,"formula_full":"Sm3 Al1","formula_reduced":"Sm3Al","formula_anonymous":"AB3","energy":-18.59287538,"energy_per_atom":-4.648218845,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.59287538,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0040575,"is_theoretical":false,"updated_at":"2021-11-28T01:37:03.537000Z","spacegroup":221},{"id":"mp-696651","created_at":"2022-09-04T14:45:20.423950Z","structure_string":"K6 Nb2 H2 O2 F14\n1.0\n7.183300 4.441621 0.000000\n-7.183300 4.441621 0.000000\n0.000000 0.445372 6.989336\nK Nb H O F\n6 2 2 2 14\ndirect\n0.340561 0.659439 0.250000 K\n0.659439 0.340561 0.750000 K\n0.674166 0.867089 0.714432 K\n0.132911 0.325834 0.785568 K\n0.325834 0.132911 0.285568 K\n0.867089 0.674166 0.214432 K\n0.834253 0.165747 0.250000 Nb\n0.165747 0.834253 0.750000 Nb\n0.500000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.958772 0.041228 0.250000 O\n0.041229 0.958771 0.750000 O\n0.686932 0.313068 0.250000 F\n0.313068 0.686932 0.750000 F\n0.601394 0.965548 0.335469 F\n0.034452 0.398606 0.164531 F\n0.398606 0.034452 0.664532 F\n0.965548 0.601394 0.835468 F\n0.770648 0.133995 0.975707 F\n0.866005 0.229352 0.524293 F\n0.229352 0.866005 0.024293 F\n0.133995 0.770648 0.475707 F\n0.594158 0.646035 0.021217 F\n0.353965 0.405842 0.478783 F\n0.405842 0.353965 0.978783 F\n0.646035 0.594158 0.521217 F\n","nsites":26,"nelements":5,"elements":["K","Nb","H","O","F"],"chemical_system":"F-H-K-Nb-O","density":2.6821823543971286,"density_atomic":0.05829642613274304,"volume":445.99646538875425,"volume_molar":10.330205742436714,"formula_full":"K6 Nb2 H2 O2 F14","formula_reduced":"K3NbHOF7","formula_anonymous":"ABCD3E7","energy":-149.50659176000002,"energy_per_atom":-5.75025352923077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.66459176,"band_gap":4.1033,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.4e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:37:05.410000Z","spacegroup":15}]}