{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=22","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=20","results":[{"id":"mp-571256","created_at":"2022-09-04T14:43:20.910056Z","structure_string":"Mo6 Cl30\n1.0\n9.100761 9.085355 0.000000\n-9.100761 9.085355 0.000000\n0.000000 0.637502 6.308149\nMo Cl\n6 30\ndirect\n0.892759 0.107241 0.000000 Mo\n0.107241 0.892759 0.000000 Mo\n0.773566 0.559552 0.433698 Mo\n0.226434 0.440448 0.566302 Mo\n0.440448 0.226434 0.566302 Mo\n0.559552 0.773566 0.433698 Mo\n0.506938 0.317440 0.823880 Cl\n0.262925 0.262925 0.749421 Cl\n0.168024 0.978995 0.686963 Cl\n0.595749 0.595749 0.616402 Cl\n0.216112 0.596262 0.375774 Cl\n0.737075 0.737075 0.250579 Cl\n0.160487 0.348705 0.309033 Cl\n0.073119 0.073119 0.128312 Cl\n0.651295 0.839513 0.690967 Cl\n0.596262 0.216112 0.375774 Cl\n0.112980 0.733840 0.862763 Cl\n0.021005 0.831976 0.313037 Cl\n0.929951 0.550785 0.244077 Cl\n0.831976 0.021005 0.313037 Cl\n0.403738 0.783888 0.624226 Cl\n0.783888 0.403738 0.624226 Cl\n0.550785 0.929951 0.244077 Cl\n0.978995 0.168024 0.686963 Cl\n0.839513 0.651295 0.690967 Cl\n0.887020 0.266160 0.137237 Cl\n0.493062 0.682560 0.176120 Cl\n0.348705 0.160487 0.309033 Cl\n0.070049 0.449215 0.755923 Cl\n0.733840 0.112980 0.862763 Cl\n0.449215 0.070049 0.755923 Cl\n0.404251 0.404251 0.383598 Cl\n0.317440 0.506938 0.823880 Cl\n0.266160 0.887020 0.137237 Cl\n0.926881 0.926881 0.871688 Cl\n0.682560 0.493062 0.176120 Cl\n","nsites":36,"nelements":2,"elements":["Mo","Cl"],"chemical_system":"Cl-Mo","density":2.609380674911724,"density_atomic":0.03451047614686257,"volume":1043.1614981722832,"volume_molar":17.45018160390548,"formula_full":"Mo6 Cl30","formula_reduced":"MoCl5","formula_anonymous":"AB5","energy":-167.34391255999998,"energy_per_atom":-4.648442015555555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-148.92391256,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.8513334,"is_theoretical":false,"updated_at":"2021-11-28T01:36:16.587000Z","spacegroup":12},{"id":"mp-1191889","created_at":"2022-09-04T14:43:22.853460Z","structure_string":"Eu4 Pt4 O14\n1.0\n0.000000 5.225723 5.225723\n5.225723 0.000000 5.225723\n5.225723 5.225723 0.000000\nEu Pt O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Eu\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.125000 0.125000 0.125000 Eu\n0.125000 0.625000 0.625000 Pt\n0.625000 0.125000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.625000 0.625000 Pt\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.708818 0.708818 0.291182 O\n0.291182 0.291182 0.708818 O\n0.708818 0.291182 0.708818 O\n0.291182 0.708818 0.291182 O\n0.291182 0.708818 0.708818 O\n0.708818 0.291182 0.291182 O\n0.541182 0.541182 0.958818 O\n0.958818 0.958818 0.541182 O\n0.541182 0.958818 0.541182 O\n0.958818 0.541182 0.958818 O\n0.958818 0.541182 0.541182 O\n0.541182 0.958818 0.958818 O\n","nsites":22,"nelements":3,"elements":["Eu","Pt","O"],"chemical_system":"Eu-O-Pt","density":9.37981871355916,"density_atomic":0.07708209843772328,"volume":285.4099777495601,"volume_molar":7.812632092346904,"formula_full":"Eu4 Pt4 O14","formula_reduced":"Eu2Pt2O7","formula_anonymous":"A2B2C7","energy":-180.55746442999995,"energy_per_atom":-8.207157474090907,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-170.93946443,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":24.0000001,"is_theoretical":false,"updated_at":"2021-11-28T01:36:09.913000Z","spacegroup":227},{"id":"mp-653763","created_at":"2022-09-04T14:43:21.242536Z","structure_string":"Si56 O112\n1.0\n7.008404 -11.402020 0.000000\n7.008404 11.402020 0.000000\n0.000000 0.000000 20.855891\nSi O\n56 112\ndirect\n0.548747 0.451253 0.308199 Si\n0.048747 0.951253 0.691801 Si\n0.558694 0.815079 0.936050 Si\n0.315079 0.058694 0.936050 Si\n0.221973 0.355614 0.184803 Si\n0.050488 0.949512 0.945864 Si\n0.528202 0.471798 0.818909 Si\n0.364050 0.864050 0.876316 Si\n0.028202 0.971798 0.181091 Si\n0.135950 0.635950 0.876316 Si\n0.971798 0.028202 0.818909 Si\n0.182843 0.431721 0.692872 Si\n0.355614 0.221973 0.815197 Si\n0.431721 0.182843 0.307128 Si\n0.278027 0.144386 0.184803 Si\n0.317157 0.068279 0.692872 Si\n0.471798 0.528202 0.181091 Si\n0.644386 0.778027 0.184803 Si\n0.134378 0.634378 0.723698 Si\n0.645125 0.780588 0.431007 Si\n0.855614 0.721973 0.184803 Si\n0.865622 0.365622 0.276302 Si\n0.068279 0.317157 0.307128 Si\n0.721973 0.855614 0.815197 Si\n0.815079 0.558694 0.063950 Si\n0.466456 0.533544 0.432177 Si\n0.682843 0.931721 0.307128 Si\n0.684921 0.941306 0.063950 Si\n0.219412 0.354875 0.431007 Si\n0.966456 0.033544 0.567823 Si\n0.550488 0.449512 0.054136 Si\n0.778027 0.644386 0.815197 Si\n0.144386 0.278027 0.815197 Si\n0.280588 0.145125 0.431007 Si\n0.941306 0.684921 0.936050 Si\n0.780588 0.645125 0.568993 Si\n0.951253 0.048747 0.308199 Si\n0.058694 0.315079 0.063950 Si\n0.931721 0.682843 0.692872 Si\n0.533544 0.466456 0.567823 Si\n0.441306 0.184921 0.063950 Si\n0.568279 0.817157 0.692872 Si\n0.817157 0.568279 0.307128 Si\n0.854875 0.719412 0.431007 Si\n0.864050 0.364050 0.123684 Si\n0.449512 0.550488 0.945864 Si\n0.354875 0.219412 0.568993 Si\n0.719412 0.854875 0.568993 Si\n0.634378 0.134378 0.276302 Si\n0.033544 0.966456 0.432177 Si\n0.635950 0.135950 0.123684 Si\n0.145125 0.280588 0.568993 Si\n0.365622 0.865622 0.723698 Si\n0.184921 0.441306 0.936050 Si\n0.949512 0.050488 0.054136 Si\n0.451253 0.548747 0.691801 Si\n0.360637 0.973166 0.690650 O\n0.648381 0.033414 0.090468 O\n0.495024 0.317509 0.301125 O\n0.522306 0.477694 0.125755 O\n0.250000 0.250000 0.576616 O\n0.001366 0.998634 0.748845 O\n0.995024 0.817509 0.698875 O\n0.526834 0.139363 0.309350 O\n0.973166 0.360637 0.309350 O\n0.336081 0.472528 0.175626 O\n0.472528 0.336081 0.824374 O\n0.163319 0.348742 0.880898 O\n0.501781 0.684293 0.955936 O\n0.888025 0.388025 0.199813 O\n0.750000 0.250000 0.112962 O\n0.026834 0.639363 0.690650 O\n0.362368 0.145848 0.373813 O\n0.148381 0.533414 0.909532 O\n0.651258 0.836681 0.880898 O\n0.663919 0.527472 0.824374 O\n0.998634 0.001366 0.251155 O\n0.867777 0.651829 0.245834 O\n0.157412 0.342588 0.500000 O\n0.498219 0.315707 0.044064 O\n0.639363 0.026834 0.309350 O\n0.473166 0.860637 0.690650 O\n0.637632 0.854152 0.626187 O\n0.386911 0.113089 0.000000 O\n0.651829 0.867777 0.754166 O\n0.315707 0.498219 0.955936 O\n0.476083 0.330529 0.572804 O\n0.815707 0.998219 0.044064 O\n0.477694 0.522306 0.874245 O\n0.860637 0.473166 0.309350 O\n0.351619 0.966586 0.909532 O\n0.145848 0.362368 0.626187 O\n0.632223 0.848171 0.245834 O\n0.682491 0.504976 0.301125 O\n0.851619 0.466586 0.090468 O\n0.348171 0.132223 0.245834 O\n0.984480 0.015520 0.376374 O\n0.354152 0.137632 0.626187 O\n0.842588 0.657412 0.500000 O\n0.023917 0.169471 0.572804 O\n0.976083 0.830529 0.427196 O\n0.027472 0.163919 0.824374 O\n0.862368 0.645848 0.626187 O\n0.000000 0.000000 0.500000 O\n0.501366 0.498634 0.251155 O\n0.484480 0.515520 0.623626 O\n0.139363 0.526834 0.690650 O\n0.684293 0.501781 0.044064 O\n0.854152 0.637632 0.373813 O\n0.250000 0.250000 0.196936 O\n0.317509 0.495024 0.698875 O\n0.250000 0.750000 0.711884 O\n0.250000 0.750000 0.887038 O\n0.966586 0.351619 0.090468 O\n0.645848 0.862368 0.373813 O\n0.663319 0.848742 0.119102 O\n0.498634 0.501366 0.748845 O\n0.830529 0.976083 0.572804 O\n0.750000 0.750000 0.196936 O\n0.504976 0.682491 0.698875 O\n0.367777 0.151829 0.754166 O\n0.515520 0.484480 0.376374 O\n0.250000 0.250000 0.803064 O\n0.466586 0.851619 0.909532 O\n0.527472 0.663919 0.175626 O\n0.500000 0.500000 0.500000 O\n0.342588 0.157412 0.500000 O\n0.000000 0.000000 0.000000 O\n0.336681 0.151258 0.880898 O\n0.750000 0.750000 0.576616 O\n0.836081 0.972528 0.824374 O\n0.004976 0.182491 0.301125 O\n0.137632 0.354152 0.373813 O\n0.169471 0.023917 0.427196 O\n0.886911 0.613089 0.000000 O\n0.848742 0.663319 0.880898 O\n0.750000 0.750000 0.423384 O\n0.613089 0.886911 0.000000 O\n0.848171 0.632223 0.754166 O\n0.836681 0.651258 0.119102 O\n0.151258 0.336681 0.119102 O\n0.817509 0.995024 0.301125 O\n0.972528 0.836081 0.175626 O\n0.022306 0.977694 0.874245 O\n0.132223 0.348171 0.754166 O\n0.250000 0.250000 0.423384 O\n0.033414 0.648381 0.909532 O\n0.151829 0.367777 0.245834 O\n0.182491 0.004976 0.698875 O\n0.001781 0.184293 0.044064 O\n0.015520 0.984480 0.623626 O\n0.111975 0.611975 0.800187 O\n0.388025 0.888025 0.800187 O\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.288116 O\n0.977694 0.022306 0.125755 O\n0.533414 0.148381 0.090468 O\n0.184293 0.001781 0.955936 O\n0.750000 0.750000 0.803064 O\n0.669471 0.523917 0.572804 O\n0.611975 0.111975 0.199813 O\n0.657412 0.842588 0.500000 O\n0.523917 0.669471 0.427196 O\n0.998219 0.815707 0.955936 O\n0.348742 0.163319 0.119102 O\n0.163919 0.027472 0.175626 O\n0.330529 0.476083 0.427196 O\n0.113089 0.386911 0.000000 O\n","nsites":168,"nelements":2,"elements":["Si","O"],"chemical_system":"O-Si","density":1.6762487191749467,"density_atomic":0.050402213585560886,"volume":3333.186938601607,"volume_molar":11.948167216459733,"formula_full":"Si56 O112","formula_reduced":"SiO2","formula_anonymous":"AB2","energy":-1403.9671193,"energy_per_atom":-8.356947138690476,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1327.0231193,"band_gap":5.3421,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001189,"is_theoretical":false,"updated_at":"2021-11-28T01:36:08.160000Z","spacegroup":67},{"id":"mp-1191116","created_at":"2022-09-04T14:43:23.044279Z","structure_string":"Gd6 Ga4 Ni12\n1.0\n-4.466884 4.466884 4.466884\n4.466884 -4.466884 4.466884\n4.466884 4.466884 -4.466884\nGd Ga Ni\n6 4 12\ndirect\n0.710359 0.710359 0.000000 Gd\n0.289641 0.000000 0.289641 Gd\n0.000000 0.289641 0.289641 Gd\n0.289641 0.289641 0.000000 Gd\n0.710359 0.000000 0.710359 Gd\n0.000000 0.710359 0.710359 Gd\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.338606 0.338606 0.677211 Ni\n0.661394 0.000000 0.338606 Ni\n0.000000 0.661394 0.338606 Ni\n0.661394 0.338606 0.000000 Ni\n0.338606 0.677211 0.338606 Ni\n0.000000 0.338606 0.661394 Ni\n0.338606 0.661394 0.000000 Ni\n0.338606 0.000000 0.661394 Ni\n0.677211 0.338606 0.338606 Ni\n0.661394 0.661394 0.322789 Ni\n0.661394 0.322789 0.661394 Ni\n0.322789 0.661394 0.661394 Ni\n","nsites":22,"nelements":3,"elements":["Gd","Ga","Ni"],"chemical_system":"Ga-Gd-Ni","density":8.974123983648804,"density_atomic":0.0617090223623276,"volume":356.51188688140127,"volume_molar":9.758930751877253,"formula_full":"Gd6 Ga4 Ni12","formula_reduced":"Gd3(GaNi3)2","formula_anonymous":"A2B3C6","energy":-177.47918986,"energy_per_atom":-8.067235902727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-177.47918986,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":43.5583953,"is_theoretical":false,"updated_at":"2021-11-28T01:36:16.841000Z","spacegroup":229},{"id":"mp-1191630","created_at":"2022-09-04T14:43:21.146822Z","structure_string":"Sc4 Co4 B16\n1.0\n5.769057 0.000000 0.000000\n0.000000 11.133661 0.000000\n0.000000 0.000000 3.216208\nSc Co B\n4 4 16\ndirect\n0.630395 0.350461 0.000000 Sc\n0.369605 0.649539 0.000000 Sc\n0.130395 0.149539 0.000000 Sc\n0.869605 0.850461 0.000000 Sc\n0.635773 0.089992 0.000000 Co\n0.364227 0.910008 0.000000 Co\n0.135773 0.410008 0.000000 Co\n0.864227 0.589992 0.000000 Co\n0.789172 0.186126 0.500000 B\n0.210828 0.813874 0.500000 B\n0.289172 0.313874 0.500000 B\n0.710828 0.686126 0.500000 B\n0.865077 0.031048 0.500000 B\n0.134923 0.968952 0.500000 B\n0.365077 0.468952 0.500000 B\n0.634923 0.531048 0.500000 B\n0.886678 0.451827 0.500000 B\n0.113322 0.548173 0.500000 B\n0.386678 0.048173 0.500000 B\n0.613322 0.951827 0.500000 B\n0.978413 0.305891 0.500000 B\n0.021587 0.694109 0.500000 B\n0.478413 0.194109 0.500000 B\n0.521587 0.805891 0.500000 B\n","nsites":24,"nelements":3,"elements":["Sc","Co","B"],"chemical_system":"B-Co-Sc","density":4.730777725915403,"density_atomic":0.11617810550108451,"volume":206.57937135819418,"volume_molar":5.183541885130657,"formula_full":"Sc4 Co4 B16","formula_reduced":"ScCoB4","formula_anonymous":"ABC4","energy":-176.05207371,"energy_per_atom":-7.33550307125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-176.05207371,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0426906,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.371000Z","spacegroup":55},{"id":"mp-1188981","created_at":"2022-09-04T14:43:22.904330Z","structure_string":"Tm6 Sb8 Au6\n1.0\n-4.942855 4.942855 4.942855\n4.942855 -4.942855 4.942855\n4.942855 4.942855 -4.942855\nTm Sb Au\n6 8 6\ndirect\n0.875000 0.250000 0.125000 Tm\n0.625000 0.750000 0.375000 Tm\n0.250000 0.125000 0.875000 Tm\n0.750000 0.375000 0.625000 Tm\n0.125000 0.875000 0.250000 Tm\n0.375000 0.625000 0.750000 Tm\n0.679464 0.500000 0.000000 Sb\n0.500000 0.000000 0.679464 Sb\n0.000000 0.679464 0.500000 Sb\n0.820536 0.820536 0.820536 Sb\n0.500000 0.000000 0.179464 Sb\n0.179464 0.500000 0.000000 Sb\n0.000000 0.179464 0.500000 Sb\n0.320536 0.320536 0.320536 Sb\n0.375000 0.250000 0.625000 Au\n0.125000 0.750000 0.875000 Au\n0.250000 0.625000 0.375000 Au\n0.750000 0.875000 0.125000 Au\n0.625000 0.375000 0.250000 Au\n0.875000 0.125000 0.750000 Au\n","nsites":20,"nelements":3,"elements":["Tm","Sb","Au"],"chemical_system":"Au-Sb-Tm","density":10.895424377820477,"density_atomic":0.04140343684516901,"volume":483.0516866218466,"volume_molar":14.545026255960847,"formula_full":"Tm6 Sb8 Au6","formula_reduced":"Tm3Sb4Au3","formula_anonymous":"A3B3C4","energy":-96.25791154,"energy_per_atom":-4.812895577,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-94.72191154,"band_gap":0.5881000000000007,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002884,"is_theoretical":false,"updated_at":"2021-11-28T01:36:20.647000Z","spacegroup":220},{"id":"mp-1200718","created_at":"2022-09-04T14:43:21.301362Z","structure_string":"Cs8 In4 Cl20 O4\n1.0\n7.497733 0.000000 0.000000\n0.000000 11.524912 0.000000\n0.000000 0.000000 14.652192\nCs In Cl O\n8 4 20 4\ndirect\n0.211899 0.490595 0.370630 Cs\n0.288101 0.009405 0.870630 Cs\n0.788101 0.990595 0.629370 Cs\n0.711899 0.509405 0.129370 Cs\n0.788101 0.509405 0.629370 Cs\n0.711899 0.990595 0.129370 Cs\n0.211899 0.009405 0.370630 Cs\n0.288101 0.490595 0.870630 Cs\n0.262798 0.750000 0.616182 In\n0.237202 0.750000 0.116182 In\n0.737202 0.250000 0.383818 In\n0.762798 0.250000 0.883818 In\n0.899716 0.750000 0.237621 Cl\n0.600284 0.750000 0.737621 Cl\n0.100284 0.250000 0.762379 Cl\n0.399716 0.250000 0.262379 Cl\n0.399147 0.750000 0.261385 Cl\n0.100853 0.750000 0.761385 Cl\n0.600853 0.250000 0.738615 Cl\n0.899147 0.250000 0.238615 Cl\n0.447369 0.750000 0.987056 Cl\n0.052631 0.750000 0.487056 Cl\n0.552631 0.250000 0.012944 Cl\n0.947369 0.250000 0.512944 Cl\n0.225114 0.530091 0.109946 Cl\n0.274886 0.969909 0.609946 Cl\n0.774886 0.030091 0.890054 Cl\n0.725114 0.469909 0.390054 Cl\n0.774886 0.469909 0.890054 Cl\n0.725114 0.030091 0.390054 Cl\n0.225114 0.969909 0.109946 Cl\n0.274886 0.530091 0.609946 Cl\n0.949970 0.750000 0.124882 O\n0.550030 0.750000 0.624882 O\n0.050030 0.250000 0.875118 O\n0.449970 0.250000 0.375118 O\n","nsites":36,"nelements":4,"elements":["Cs","In","Cl","O"],"chemical_system":"Cl-Cs-In-O","density":3.0107178435034254,"density_atomic":0.028433630215913767,"volume":1266.1063580918162,"volume_molar":21.17964084877745,"formula_full":"Cs8 In4 Cl20 O4","formula_reduced":"Cs2InCl5O","formula_anonymous":"ABC2D5","energy":-126.15258524,"energy_per_atom":-3.5042384788888885,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-123.40458524,"band_gap":2.6236,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003697,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.827000Z","spacegroup":62},{"id":"mp-22725","created_at":"2022-09-04T14:43:20.692208Z","structure_string":"Ti1 In1 Cu2\n1.0\n0.000000 3.131131 3.131131\n3.131131 0.000000 3.131131\n3.131131 3.131131 0.000000\nTi In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n","nsites":4,"nelements":3,"elements":["Ti","In","Cu"],"chemical_system":"Cu-In-Ti","density":7.837531509132825,"density_atomic":0.0651517794376282,"volume":61.39509978893704,"volume_molar":9.24324832258063,"formula_full":"Ti1 In1 Cu2","formula_reduced":"TiInCu2","formula_anonymous":"ABC2","energy":-19.2824355,"energy_per_atom":-4.820608875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.2824355,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002017,"is_theoretical":false,"updated_at":"2021-11-28T01:36:14.144000Z","spacegroup":225},{"id":"mp-738670","created_at":"2022-09-04T14:43:21.517925Z","structure_string":"H40 C16 N8 O24\n1.0\n1.868454 14.428725 0.000000\n-1.868454 14.428725 0.000000\n0.000000 1.470709 16.218253\nH C N O\n40 16 8 24\ndirect\n0.714726 0.506866 0.508758 H\n0.493134 0.285274 0.991242 H\n0.285274 0.493134 0.491242 H\n0.506866 0.714726 0.008758 H\n0.211408 0.859149 0.465473 H\n0.140851 0.788592 0.034527 H\n0.788592 0.140851 0.534527 H\n0.859149 0.211408 0.965473 H\n0.375557 0.954859 0.378991 H\n0.045141 0.624443 0.121009 H\n0.624443 0.045141 0.621009 H\n0.954859 0.375557 0.878991 H\n0.714211 0.812059 0.563731 H\n0.187941 0.285789 0.936269 H\n0.285789 0.187941 0.436269 H\n0.812059 0.714211 0.063731 H\n0.009054 0.422055 0.715082 H\n0.577945 0.990946 0.784918 H\n0.990946 0.577945 0.284918 H\n0.422055 0.009054 0.215082 H\n0.927150 0.466457 0.615242 H\n0.533544 0.072850 0.884758 H\n0.072850 0.533544 0.384758 H\n0.466456 0.927150 0.115242 H\n0.133054 0.591527 0.730577 H\n0.408473 0.866946 0.769423 H\n0.866946 0.408473 0.269423 H\n0.591527 0.133054 0.230577 H\n0.943956 0.878951 0.868394 H\n0.121049 0.056044 0.631606 H\n0.056044 0.121049 0.131606 H\n0.878951 0.943956 0.368394 H\n0.289876 0.670973 0.321700 H\n0.329027 0.710124 0.178300 H\n0.710124 0.329027 0.678300 H\n0.670973 0.289876 0.821700 H\n0.448208 0.652863 0.369996 H\n0.347137 0.551792 0.130004 H\n0.551792 0.347137 0.630004 H\n0.652863 0.448208 0.869996 H\n0.636383 0.649666 0.476897 C\n0.350334 0.363617 0.023103 C\n0.363617 0.350334 0.523103 C\n0.649666 0.636383 0.976897 C\n0.791666 0.729258 0.628923 C\n0.270742 0.208334 0.871077 C\n0.208334 0.270742 0.371077 C\n0.729258 0.791666 0.128923 C\n0.128519 0.657380 0.766057 C\n0.342620 0.871481 0.733943 C\n0.871481 0.342620 0.233943 C\n0.657380 0.128519 0.266057 C\n0.187015 0.783658 0.383206 C\n0.216342 0.812985 0.116794 C\n0.812985 0.216342 0.616794 C\n0.783658 0.187015 0.883206 C\n0.927345 0.516711 0.655277 N\n0.483289 0.072655 0.844723 N\n0.072655 0.483289 0.344723 N\n0.516711 0.927345 0.155277 N\n0.298190 0.754431 0.409881 N\n0.245569 0.701810 0.090119 N\n0.701810 0.245569 0.590119 N\n0.754431 0.298190 0.909881 N\n0.721750 0.641096 0.502141 O\n0.358904 0.278250 0.997859 O\n0.278250 0.358904 0.497859 O\n0.641096 0.721750 0.002141 O\n0.446164 0.823158 0.409922 O\n0.176842 0.553836 0.090078 O\n0.553836 0.176842 0.590078 O\n0.823158 0.446164 0.909922 O\n0.748361 0.838481 0.672457 O\n0.161519 0.251639 0.827543 O\n0.251639 0.161519 0.327543 O\n0.838481 0.748361 0.172457 O\n0.270139 0.593734 0.740439 O\n0.406266 0.729861 0.759561 O\n0.729861 0.406266 0.259561 O\n0.593734 0.270139 0.240439 O\n0.951618 0.812368 0.837060 O\n0.187632 0.048382 0.662940 O\n0.048382 0.187632 0.162940 O\n0.812368 0.951618 0.337060 O\n0.981063 0.924603 0.423014 O\n0.075397 0.018937 0.076986 O\n0.018937 0.075397 0.576986 O\n0.924603 0.981063 0.923014 O\n","nsites":88,"nelements":4,"elements":["H","C","N","O"],"chemical_system":"C-H-N-O","density":1.3834100051358214,"density_atomic":0.10063249468362741,"volume":874.4690298760657,"volume_molar":5.984290441107174,"formula_full":"H40 C16 N8 O24","formula_reduced":"H5C2NO3","formula_anonymous":"AB2C3D5","energy":-549.8441699599999,"energy_per_atom":-6.248229204090908,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-530.46816996,"band_gap":4.7722,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001531,"is_theoretical":false,"updated_at":"2021-11-28T01:36:11.998000Z","spacegroup":15},{"id":"mp-1192640","created_at":"2022-09-04T14:43:23.284959Z","structure_string":"Na2 Nb4 Se4 O19\n1.0\n4.014490 0.000000 0.000000\n-1.339238 10.281685 0.000000\n-0.010282 -3.108490 10.680566\nNa Nb Se O\n2 4 4 19\ndirect\n0.776481 0.937143 0.860688 Na\n0.223519 0.062857 0.139312 Na\n0.339068 0.187453 0.704056 Nb\n0.660932 0.812547 0.295944 Nb\n0.568230 0.553747 0.681180 Nb\n0.431770 0.446253 0.318820 Nb\n0.344354 0.825478 0.584588 Se\n0.655646 0.174522 0.415412 Se\n0.285683 0.717221 0.986617 Se\n0.714317 0.282779 0.013383 Se\n0.646452 0.877273 0.488386 O\n0.353548 0.122727 0.511614 O\n0.317715 0.976137 0.697578 O\n0.682285 0.023863 0.302422 O\n0.602812 0.762040 0.672375 O\n0.397188 0.237960 0.327625 O\n0.563817 0.647255 0.873990 O\n0.436183 0.352745 0.126010 O\n0.603715 0.774076 0.109784 O\n0.396285 0.225924 0.890216 O\n0.244861 0.866195 0.958896 O\n0.755139 0.133805 0.041104 O\n0.880255 0.176551 0.705432 O\n0.119745 0.823449 0.294568 O\n0.457466 0.371980 0.699239 O\n0.542534 0.628020 0.300761 O\n0.500000 0.500000 0.500000 O\n0.028858 0.569923 0.690870 O\n0.971142 0.430077 0.309130 O\n","nsites":29,"nelements":4,"elements":["Na","Nb","Se","O"],"chemical_system":"Na-Nb-O-Se","density":3.9076934674797497,"density_atomic":0.0657823001730901,"volume":440.84806891357647,"volume_molar":9.154652154385303,"formula_full":"Na2 Nb4 Se4 O19","formula_reduced":"Na2Nb4Se4O19","formula_anonymous":"A2B4C4D19","energy":-216.18604677,"energy_per_atom":-7.454691267931034,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-203.13304677,"band_gap":2.3695,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0019151,"is_theoretical":false,"updated_at":"2021-11-28T01:36:16.589000Z","spacegroup":2},{"id":"mp-16506","created_at":"2022-09-04T14:43:23.882199Z","structure_string":"Li3 Al2\n1.0\n4.891053 -2.221827 0.000000\n4.891053 2.221827 0.000000\n3.881758 0.000000 3.713606\nLi Al\n3 2\ndirect\n0.597216 0.597216 0.597216 Li\n0.402784 0.402784 0.402784 Li\n0.000000 0.000000 0.000000 Li\n0.198260 0.198260 0.198260 Al\n0.801740 0.801740 0.801740 Al\n","nsites":5,"nelements":2,"elements":["Li","Al"],"chemical_system":"Al-Li","density":1.5386201705354483,"density_atomic":0.061948611247266576,"volume":80.71205954952897,"volume_molar":9.721187672735315,"formula_full":"Li3 Al2","formula_reduced":"Li3Al2","formula_anonymous":"A2B3","energy":-14.15415174,"energy_per_atom":-2.830830348,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-14.15415174,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009026,"is_theoretical":false,"updated_at":"2021-11-28T01:36:21.916000Z","spacegroup":166},{"id":"mp-542171","created_at":"2022-09-04T14:43:23.393834Z","structure_string":"Ho4 Ni4 Ge4\n1.0\n4.225569 0.000000 0.000000\n0.000000 6.898402 0.000000\n0.000000 0.000000 7.275613\nHo Ni Ge\n4 4 4\ndirect\n0.750000 0.008092 0.707063 Ho\n0.250000 0.491908 0.207063 Ho\n0.750000 0.508092 0.792937 Ho\n0.250000 0.991908 0.292937 Ho\n0.750000 0.803217 0.081007 Ni\n0.250000 0.196783 0.918993 Ni\n0.250000 0.696783 0.581007 Ni\n0.750000 0.303217 0.418993 Ni\n0.250000 0.803571 0.910691 Ge\n0.750000 0.696429 0.410691 Ge\n0.250000 0.303571 0.589309 Ge\n0.750000 0.196429 0.089309 Ge\n","nsites":12,"nelements":3,"elements":["Ho","Ni","Ge"],"chemical_system":"Ge-Ho-Ni","density":9.278638899690835,"density_atomic":0.056581956306826615,"volume":212.08174448631073,"volume_molar":10.643217649357643,"formula_full":"Ho4 Ni4 Ge4","formula_reduced":"HoNiGe","formula_anonymous":"ABC","energy":-69.59347744,"energy_per_atom":-5.799456453333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-69.59347744,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002798,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.113000Z","spacegroup":62}]}