{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12160","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12158","results":[{"id":"mp-1174270","created_at":"2022-09-04T14:48:16.916685Z","structure_string":"Li8 Mn6 Co2 O16\n1.0\n4.905149 0.043120 -1.375330\n-0.894515 5.167966 -3.028134\n4.274395 5.118230 7.472583\nLi Mn Co O\n8 6 2 16\ndirect\n0.255596 0.000001 0.260149 Li\n0.755656 0.500001 0.760016 Li\n0.244343 0.500001 0.239984 Li\n0.744404 0.000001 0.739851 Li\n0.499998 0.264920 0.000000 Li\n0.000002 0.764770 0.500000 Li\n0.500001 0.735082 0.000000 Li\n0.999997 0.235232 0.500001 Li\n0.000014 0.499983 0.999997 Mn\n0.500004 0.999988 0.499996 Mn\n0.749761 0.749958 0.250202 Mn\n0.250238 0.250042 0.749798 Mn\n0.749769 0.250041 0.250199 Mn\n0.250230 0.749960 0.749802 Mn\n0.500000 0.500001 0.500000 Co\n0.000000 0.000001 0.000000 Co\n0.858222 0.000003 0.386215 O\n0.357928 0.500002 0.886246 O\n0.642071 0.500001 0.113754 O\n0.141776 0.000000 0.613786 O\n0.858282 0.500003 0.356809 O\n0.359856 0.999997 0.856239 O\n0.640143 0.000004 0.143762 O\n0.141718 0.499999 0.643191 O\n0.099941 0.268931 0.118693 O\n0.599404 0.768232 0.618207 O\n0.099933 0.731082 0.118687 O\n0.599407 0.231754 0.618218 O\n0.400592 0.768248 0.381783 O\n0.900066 0.268920 0.881313 O\n0.400594 0.231771 0.381794 O\n0.900057 0.731071 0.881308 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.175370453481129,"density_atomic":0.10600995394602712,"volume":301.8584463897812,"volume_molar":5.6807314179818,"formula_full":"Li8 Mn6 Co2 O16","formula_reduced":"Li4Mn3CoO8","formula_anonymous":"AB3C4D8","energy":-228.44776852,"energy_per_atom":-7.13899276625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-204.17176852,"band_gap":0.5611999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":22.002524,"is_theoretical":true,"updated_at":"2021-11-28T01:38:55.467000Z","spacegroup":12},{"id":"mp-1187668","created_at":"2022-09-04T14:48:16.931645Z","structure_string":"U3 Ge1\n1.0\n-2.162013 2.162013 4.206507\n2.162013 -2.162013 4.206507\n2.162013 2.162013 -4.206507\nU Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 U\n0.250000 0.750000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 Ge\n","nsites":4,"nelements":2,"elements":["U","Ge"],"chemical_system":"Ge-U","density":16.610197420260306,"density_atomic":0.05085829329874901,"volume":78.64990625036154,"volume_molar":11.841020155012027,"formula_full":"U3 Ge1","formula_reduced":"U3Ge","formula_anonymous":"AB3","energy":-39.06040756,"energy_per_atom":-9.76510189,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.06040756,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005587,"is_theoretical":true,"updated_at":"2021-11-28T01:38:43.717000Z","spacegroup":139},{"id":"mp-1218326","created_at":"2022-09-04T14:48:16.932201Z","structure_string":"Sr2 Cr2 O4\n1.0\n4.058915 0.000007 3.469393\n-0.000004 -4.058623 -3.469397\n0.000013 4.058625 -3.469400\nSr Cr O\n2 2 4\ndirect\n0.499998 0.250001 0.749998 Sr\n0.499998 0.750000 0.249996 Sr\n0.999991 0.499997 0.499995 Cr\n0.999993 0.999992 0.999999 Cr\n0.000008 0.250002 0.750007 O\n0.999989 0.750004 0.249994 O\n0.500018 0.750007 0.750010 O\n0.500004 0.249997 0.250002 O\n","nsites":8,"nelements":3,"elements":["Sr","Cr","O"],"chemical_system":"Cr-O-Sr","density":4.986096108562165,"density_atomic":0.06998686621971933,"volume":114.30716121628458,"volume_molar":8.604672684005983,"formula_full":"Sr2 Cr2 O4","formula_reduced":"SrCrO2","formula_anonymous":"ABC2","energy":-62.85799075,"energy_per_atom":-7.85724884375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-56.11199075,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.8e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:40:08.384000Z","spacegroup":123},{"id":"mp-1174101","created_at":"2022-09-04T14:48:16.935323Z","structure_string":"Li6 Mn2 Co2 O10\n1.0\n5.036796 0.000000 0.000000\n1.661812 4.821102 0.000000\n2.446620 0.061384 7.304548\nLi Mn Co O\n6 2 2 10\ndirect\n0.091619 0.505201 0.807099 Li\n0.697109 0.497495 0.606670 Li\n0.294593 0.502054 0.401722 Li\n0.903335 0.498468 0.196931 Li\n0.511432 0.500249 0.989016 Li\n0.600240 0.997936 0.802414 Li\n0.002484 0.995073 0.996127 Mn\n0.798265 0.002553 0.401476 Mn\n0.194907 0.003161 0.607107 Co\n0.403753 0.000346 0.190691 Co\n0.759753 0.770057 0.005697 O\n0.318977 0.765941 0.812174 O\n0.955668 0.778044 0.582179 O\n0.551489 0.780389 0.395658 O\n0.128541 0.775257 0.202284 O\n0.460939 0.222872 0.580553 O\n0.034799 0.230344 0.402790 O\n0.674395 0.221850 0.195847 O\n0.244894 0.219981 0.012520 O\n0.872808 0.232731 0.811045 O\n","nsites":20,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.019753192800098,"density_atomic":0.11275504094096812,"volume":177.37566172736186,"volume_molar":5.340906011601589,"formula_full":"Li6 Mn2 Co2 O10","formula_reduced":"Li3MnCoO5","formula_anonymous":"ABC3D5","energy":-132.63107183,"energy_per_atom":-6.6315535914999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-119.14907183,"band_gap":1.6226,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0000855,"is_theoretical":true,"updated_at":"2021-11-28T01:38:45.297000Z","spacegroup":1},{"id":"mp-1209892","created_at":"2022-09-04T14:48:16.929439Z","structure_string":"Nd1 Fe4 As12\n1.0\n-4.181320 4.181320 4.181320\n4.181320 -4.181320 4.181320\n4.181320 4.181320 -4.181320\nNd Fe As\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.843692 0.657663 0.501354 As\n0.156308 0.342337 0.498646 As\n0.156308 0.657663 0.813971 As\n0.843692 0.342337 0.186029 As\n0.657663 0.501354 0.843692 As\n0.342337 0.498646 0.156308 As\n0.657663 0.813971 0.156308 As\n0.342337 0.186029 0.843692 As\n0.501354 0.843692 0.657663 As\n0.498646 0.156308 0.342337 As\n0.186029 0.843692 0.342337 As\n0.813971 0.156308 0.657663 As\n","nsites":17,"nelements":3,"elements":["Nd","Fe","As"],"chemical_system":"As-Fe-Nd","density":7.193101916536784,"density_atomic":0.05813647730584936,"volume":292.41537822398396,"volume_molar":10.358626870902766,"formula_full":"Nd1 Fe4 As12","formula_reduced":"Nd(FeAs3)4","formula_anonymous":"AB4C12","energy":-100.90265928,"energy_per_atom":-5.935450545882353,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-100.90265928,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.8201494,"is_theoretical":true,"updated_at":"2021-11-28T01:38:46.367000Z","spacegroup":204},{"id":"mp-1178256","created_at":"2022-09-04T14:48:16.933857Z","structure_string":"Fe10 O14 F6\n1.0\n4.679996 0.000000 0.000000\n0.000000 4.687229 0.000000\n0.000000 0.000000 15.213682\nFe O F\n10 14 6\ndirect\n0.780774 0.009391 0.806021 Fe\n0.768692 0.010648 0.000000 Fe\n0.780774 0.009391 0.193979 Fe\n0.759677 0.978153 0.399434 Fe\n0.759677 0.978153 0.600566 Fe\n0.240323 0.478153 0.899434 Fe\n0.219226 0.509391 0.306021 Fe\n0.240323 0.478153 0.100566 Fe\n0.231308 0.510648 0.500000 Fe\n0.219226 0.509391 0.693979 Fe\n0.952518 0.802450 0.904058 O\n0.952518 0.802450 0.095942 O\n0.937723 0.815781 0.296894 O\n0.930666 0.802526 0.500000 O\n0.937723 0.815781 0.703106 O\n0.062277 0.315781 0.796894 O\n0.069334 0.302526 0.000000 O\n0.062277 0.315781 0.203106 O\n0.047482 0.302450 0.404058 O\n0.047482 0.302450 0.595942 O\n0.434887 0.691883 0.402148 O\n0.434887 0.691883 0.597852 O\n0.565113 0.191883 0.902148 O\n0.565113 0.191883 0.097852 O\n0.450383 0.700054 0.798730 F\n0.452004 0.691397 0.000000 F\n0.450383 0.700054 0.201270 F\n0.549617 0.200054 0.298730 F\n0.549617 0.200054 0.701270 F\n0.547996 0.191397 0.500000 F\n","nsites":30,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.460365723918514,"density_atomic":0.0898928741872828,"volume":333.7305684263472,"volume_molar":6.699241529927581,"formula_full":"Fe10 O14 F6","formula_reduced":"Fe5O7F3","formula_anonymous":"A3B5C7","energy":-218.0204434,"energy_per_atom":-7.267348113333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-183.0704434,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:45.360000Z","spacegroup":31},{"id":"mp-1226668","created_at":"2022-09-04T14:48:17.030384Z","structure_string":"Ce2 Fe2 Co2\n1.0\n-2.454428 2.601439 3.576268\n2.454428 -2.601439 3.576268\n2.454428 2.601439 -3.576268\nCe Fe Co\n2 2 2\ndirect\n0.124748 0.874748 0.250000 Ce\n0.875252 0.125252 0.750000 Ce\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n","nsites":6,"nelements":3,"elements":["Ce","Fe","Co"],"chemical_system":"Ce-Co-Fe","density":9.267979116229558,"density_atomic":0.06568969703444512,"volume":91.33852446988503,"volume_molar":9.167557519472535,"formula_full":"Ce2 Fe2 Co2","formula_reduced":"CeFeCo","formula_anonymous":"ABC","energy":-43.99463985,"energy_per_atom":-7.332439975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.99463985,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.6962527,"is_theoretical":true,"updated_at":"2021-11-28T01:38:54.406000Z","spacegroup":74},{"id":"mp-1021682","created_at":"2022-09-04T14:48:17.079661Z","structure_string":"Li2 Mg12 V2\n1.0\n5.032235 0.000000 0.000000\n0.000000 6.348742 0.000000\n0.000000 0.000000 10.734066\nLi Mg V\n2 12 2\ndirect\n0.000000 0.500000 0.834150 Li\n0.000000 0.000000 0.334150 Li\n0.000000 0.251414 0.083130 Mg\n0.000000 0.748586 0.083130 Mg\n0.500000 0.243611 0.912563 Mg\n0.500000 0.756389 0.912563 Mg\n0.500000 0.500000 0.172605 Mg\n0.500000 0.500000 0.668296 Mg\n0.000000 0.751414 0.583130 Mg\n0.000000 0.248586 0.583130 Mg\n0.500000 0.743611 0.412563 Mg\n0.500000 0.256389 0.412563 Mg\n0.500000 0.000000 0.672605 Mg\n0.500000 0.000000 0.168296 Mg\n0.000000 0.500000 0.333567 V\n0.000000 0.000000 0.833567 V\n","nsites":16,"nelements":3,"elements":["Li","Mg","V"],"chemical_system":"Li-Mg-V","density":1.9728039000662945,"density_atomic":0.046655959873574175,"volume":342.93582306217564,"volume_molar":12.907548738292975,"formula_full":"Li2 Mg12 V2","formula_reduced":"LiMg6V","formula_anonymous":"ABC6","energy":-38.62627443,"energy_per_atom":-2.414142151875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.62627443,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.7644512,"is_theoretical":true,"updated_at":"2021-11-28T01:38:36.875000Z","spacegroup":38},{"id":"mp-1096190","created_at":"2022-09-04T14:48:17.085397Z","structure_string":"Hf2 Be1 Zn1\n1.0\n-5.319350 5.448270 7.763594\n5.319350 -5.448270 7.763594\n5.319350 5.448270 -7.763594\nHf Be Zn\n2 1 1\ndirect\n0.000000 0.236716 0.236716 Hf\n0.000000 0.763284 0.763284 Hf\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Zn\n","nsites":4,"nelements":3,"elements":["Hf","Be","Zn"],"chemical_system":"Be-Hf-Zn","density":0.7959585140533956,"density_atomic":0.004444470170604654,"volume":899.9947904827122,"volume_molar":135.49738278884,"formula_full":"Hf2 Be1 Zn1","formula_reduced":"Hf2BeZn","formula_anonymous":"ABC2","energy":-10.61944949,"energy_per_atom":-2.6548623725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.61944949,"band_gap":0.1440999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.000129,"is_theoretical":true,"updated_at":"2021-11-28T01:38:37.096000Z","spacegroup":71},{"id":"mp-1221946","created_at":"2022-09-04T14:48:17.086181Z","structure_string":"Mn2 V3 Ni1 O8\n1.0\n5.297404 -3.049913 0.000000\n5.297404 3.049913 0.000000\n3.541455 0.000000 4.982224\nMn V Ni O\n2 3 1 8\ndirect\n0.123539 0.123539 0.123539 Mn\n0.876461 0.876461 0.876461 Mn\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Ni\n0.737298 0.737298 0.737298 O\n0.743304 0.288448 0.743304 O\n0.288448 0.743304 0.743304 O\n0.743304 0.743304 0.288448 O\n0.262702 0.262702 0.262702 O\n0.256696 0.711552 0.256696 O\n0.711552 0.256696 0.256696 O\n0.256696 0.256696 0.711552 O\n","nsites":14,"nelements":4,"elements":["Mn","V","Ni","O"],"chemical_system":"Mn-Ni-O-V","density":4.63519412529294,"density_atomic":0.08696094375327497,"volume":160.99181305714333,"volume_molar":6.92510971026945,"formula_full":"Mn2 V3 Ni1 O8","formula_reduced":"Mn2V3NiO8","formula_anonymous":"AB2C3D8","energy":-121.63715462000002,"energy_per_atom":-8.688368187142858,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-105.16415462,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.9996812,"is_theoretical":true,"updated_at":"2021-11-28T01:38:48.063000Z","spacegroup":166},{"id":"mp-1027864","created_at":"2022-09-04T14:48:17.089916Z","structure_string":"Mg14 Zr1 Sb1\n1.0\n6.401303 0.067088 0.000000\n-3.142552 5.443058 0.000000\n0.000000 0.000000 10.357341\nMg Zr Sb\n14 1 1\ndirect\n0.166438 0.333218 0.625000 Mg\n0.166198 0.833098 0.625000 Mg\n0.667143 0.331486 0.125000 Mg\n0.666130 0.333270 0.625000 Mg\n0.667143 0.835655 0.125000 Mg\n0.666130 0.832859 0.625000 Mg\n0.333860 0.169568 0.376510 Mg\n0.333860 0.169568 0.873490 Mg\n0.333860 0.664294 0.376510 Mg\n0.333860 0.664294 0.873490 Mg\n0.835607 0.167804 0.374896 Mg\n0.835607 0.167804 0.875104 Mg\n0.831252 0.665627 0.376080 Mg\n0.831252 0.665627 0.873920 Mg\n0.166362 0.333181 0.125000 Zr\n0.165297 0.832648 0.125000 Sb\n","nsites":16,"nelements":3,"elements":["Mg","Zr","Sb"],"chemical_system":"Mg-Sb-Zr","density":2.530428722161993,"density_atomic":0.044069734200269925,"volume":363.0609598707768,"volume_molar":13.665026280015807,"formula_full":"Mg14 Zr1 Sb1","formula_reduced":"Mg14ZrSb","formula_anonymous":"ABC14","energy":-35.85169122,"energy_per_atom":-2.24073070125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-35.65969122,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5e-07,"is_theoretical":true,"updated_at":"2021-11-28T01:40:09.890000Z","spacegroup":38},{"id":"mp-26263","created_at":"2022-09-04T14:48:16.940315Z","structure_string":"Li6 Ni6 P8 O32\n1.0\n7.962217 0.000000 0.000000\n0.000000 7.566570 0.000000\n0.000000 0.411862 9.904981\nLi Ni P O\n6 6 8 32\ndirect\n0.369828 0.668986 0.180549 Li\n0.869828 0.331014 0.819451 Li\n0.140498 0.164830 0.426629 Li\n0.141323 0.167133 0.925561 Li\n0.640498 0.835170 0.573371 Li\n0.641323 0.832867 0.074439 Li\n0.354624 0.655627 0.690351 Ni\n0.854624 0.344373 0.309649 Ni\n0.511684 0.221384 0.875120 Ni\n0.495332 0.242679 0.377602 Ni\n0.995332 0.757321 0.622398 Ni\n0.011684 0.778616 0.124880 Ni\n0.806256 0.946345 0.359377 P\n0.823467 0.938025 0.858858 P\n0.323467 0.061975 0.141142 P\n0.306256 0.053655 0.640623 P\n0.680764 0.432447 0.100301 P\n0.680852 0.430353 0.614929 P\n0.180852 0.569647 0.385071 P\n0.180764 0.567553 0.899699 P\n0.879052 0.788441 0.965997 O\n0.860864 0.796348 0.462977 O\n0.818146 0.869681 0.215373 O\n0.440267 0.907099 0.148517 O\n0.812064 0.844481 0.720041 O\n0.421201 0.889508 0.631318 O\n0.150869 0.713619 0.777638 O\n0.135105 0.726542 0.286216 O\n0.179750 0.645524 0.532041 O\n0.555587 0.587297 0.611568 O\n0.195417 0.665098 0.031988 O\n0.563116 0.585043 0.096179 O\n0.858747 0.492979 0.647256 O\n0.362580 0.511595 0.845820 O\n0.862580 0.488405 0.154180 O\n0.358747 0.507021 0.352744 O\n0.055587 0.412703 0.388432 O\n0.679750 0.354476 0.467959 O\n0.063116 0.414957 0.903821 O\n0.635105 0.273458 0.713784 O\n0.695417 0.334902 0.968012 O\n0.650869 0.286381 0.222362 O\n0.360864 0.203652 0.537023 O\n0.318146 0.130319 0.784627 O\n0.379052 0.211559 0.034003 O\n0.940267 0.092901 0.851483 O\n0.312064 0.155519 0.279959 O\n0.921201 0.110492 0.368682 O\n0.623851 0.994096 0.394834 O\n0.123851 0.005904 0.605166 O\n0.638754 0.981320 0.897563 O\n0.138754 0.018680 0.102437 O\n","nsites":52,"nelements":4,"elements":["Li","Ni","P","O"],"chemical_system":"Li-Ni-O-P","density":3.210029967949101,"density_atomic":0.08713981490403644,"volume":596.7421443029859,"volume_molar":6.910894596955411,"formula_full":"Li6 Ni6 P8 O32","formula_reduced":"Li3Ni3(PO4)4","formula_anonymous":"A3B3C4D16","energy":-361.2308926,"energy_per_atom":-6.946747934615384,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-324.0008926,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.999869,"is_theoretical":true,"updated_at":"2021-11-28T01:40:09.451000Z","spacegroup":4}]}