{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=26","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=24","results":[{"id":"mp-27425","created_at":"2022-09-04T14:45:25.652981Z","structure_string":"Sr4 H8 O8\n1.0\n3.959473 0.000000 0.000000\n0.000000 6.079350 0.000000\n0.000000 0.000000 10.026625\nSr H O\n4 8 8\ndirect\n0.750000 0.599717 0.340965 Sr\n0.250000 0.400283 0.659035 Sr\n0.250000 0.099717 0.159035 Sr\n0.750000 0.900283 0.840965 Sr\n0.750000 0.372554 0.032008 H\n0.250000 0.627446 0.967992 H\n0.250000 0.872554 0.467992 H\n0.750000 0.127446 0.532008 H\n0.250000 0.186674 0.407177 H\n0.750000 0.813326 0.592823 H\n0.750000 0.686674 0.092823 H\n0.250000 0.313326 0.907177 H\n0.750000 0.129627 0.629200 O\n0.250000 0.870373 0.370800 O\n0.250000 0.629627 0.870800 O\n0.750000 0.370373 0.129200 O\n0.250000 0.347528 0.395764 O\n0.750000 0.652472 0.604236 O\n0.750000 0.847528 0.104236 O\n0.250000 0.152472 0.895764 O\n","nsites":20,"nelements":3,"elements":["Sr","H","O"],"chemical_system":"H-O-Sr","density":3.3474739048450597,"density_atomic":0.08286682322989751,"volume":241.35111279111038,"volume_molar":7.267251869053515,"formula_full":"Sr4 H8 O8","formula_reduced":"Sr(HO)2","formula_anonymous":"AB2C2","energy":-115.80699146,"energy_per_atom":-5.790349573,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-110.31099146,"band_gap":4.1708,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.7e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:37:05.884000Z","spacegroup":62},{"id":"mp-31310","created_at":"2022-09-04T14:45:26.012110Z","structure_string":"Zr24 Mn32 Si48\n1.0\n17.134248 0.000000 0.000000\n0.000000 17.134248 0.000000\n0.000000 0.000000 5.091506\nZr Mn Si\n24 32 48\ndirect\n0.101877 0.204168 0.000000 Zr\n0.204168 0.898123 0.500000 Zr\n0.795832 0.101877 0.500000 Zr\n0.898123 0.795832 0.000000 Zr\n0.398123 0.704168 0.000000 Zr\n0.601877 0.295832 0.000000 Zr\n0.704168 0.601877 0.500000 Zr\n0.295832 0.398123 0.500000 Zr\n0.298868 0.282455 0.000000 Zr\n0.282455 0.701132 0.500000 Zr\n0.717545 0.298868 0.500000 Zr\n0.701132 0.717545 0.000000 Zr\n0.201132 0.782455 0.000000 Zr\n0.798868 0.217545 0.000000 Zr\n0.782455 0.798868 0.500000 Zr\n0.217545 0.201132 0.500000 Zr\n0.209818 0.473988 0.000000 Zr\n0.473988 0.790182 0.500000 Zr\n0.526012 0.209818 0.500000 Zr\n0.790182 0.526012 0.000000 Zr\n0.290182 0.973988 0.000000 Zr\n0.709818 0.026012 0.000000 Zr\n0.973988 0.709818 0.500000 Zr\n0.026012 0.290182 0.500000 Zr\n0.154031 0.051931 0.251128 Mn\n0.051931 0.845969 0.751128 Mn\n0.948069 0.154031 0.751128 Mn\n0.845969 0.948069 0.251128 Mn\n0.345969 0.551931 0.748872 Mn\n0.654031 0.448069 0.748872 Mn\n0.551931 0.654031 0.248872 Mn\n0.448069 0.345969 0.248872 Mn\n0.845969 0.948069 0.748872 Mn\n0.948069 0.154031 0.248872 Mn\n0.051931 0.845969 0.248872 Mn\n0.154031 0.051931 0.748872 Mn\n0.654031 0.448069 0.251128 Mn\n0.345969 0.551931 0.251128 Mn\n0.448069 0.345969 0.751128 Mn\n0.551931 0.654031 0.751128 Mn\n0.044083 0.385027 0.000000 Mn\n0.385027 0.955917 0.500000 Mn\n0.614973 0.044083 0.500000 Mn\n0.955917 0.614973 0.000000 Mn\n0.455917 0.885027 0.000000 Mn\n0.544083 0.114973 0.000000 Mn\n0.885027 0.544083 0.500000 Mn\n0.114973 0.455917 0.500000 Mn\n0.126225 0.626225 0.250000 Mn\n0.626225 0.873775 0.750000 Mn\n0.373775 0.126225 0.750000 Mn\n0.873775 0.373775 0.250000 Mn\n0.873775 0.373775 0.750000 Mn\n0.373775 0.126225 0.250000 Mn\n0.626225 0.873775 0.250000 Mn\n0.126225 0.626225 0.750000 Mn\n0.435111 0.023599 0.000000 Si\n0.023599 0.564889 0.500000 Si\n0.976401 0.435111 0.500000 Si\n0.564889 0.976401 0.000000 Si\n0.064889 0.523599 0.000000 Si\n0.935111 0.476401 0.000000 Si\n0.523599 0.935111 0.500000 Si\n0.476401 0.064889 0.500000 Si\n0.030998 0.061924 0.000000 Si\n0.061924 0.969002 0.500000 Si\n0.938076 0.030998 0.500000 Si\n0.969002 0.938076 0.000000 Si\n0.469002 0.561924 0.000000 Si\n0.530998 0.438076 0.000000 Si\n0.561924 0.530998 0.500000 Si\n0.438076 0.469002 0.500000 Si\n0.247781 0.130021 0.000000 Si\n0.130021 0.752219 0.500000 Si\n0.869979 0.247781 0.500000 Si\n0.752219 0.869979 0.000000 Si\n0.252219 0.630021 0.000000 Si\n0.747781 0.369979 0.000000 Si\n0.630021 0.747781 0.500000 Si\n0.369979 0.252219 0.500000 Si\n0.452095 0.224819 0.000000 Si\n0.224819 0.547905 0.500000 Si\n0.775181 0.452095 0.500000 Si\n0.547905 0.775181 0.000000 Si\n0.047905 0.724819 0.000000 Si\n0.952095 0.275181 0.000000 Si\n0.724819 0.952095 0.500000 Si\n0.275181 0.047905 0.500000 Si\n0.363824 0.432107 0.000000 Si\n0.432107 0.636176 0.500000 Si\n0.567893 0.363824 0.500000 Si\n0.636176 0.567893 0.000000 Si\n0.136176 0.932107 0.000000 Si\n0.863824 0.067893 0.000000 Si\n0.932107 0.863824 0.500000 Si\n0.067893 0.136176 0.500000 Si\n0.661666 0.161666 0.250000 Si\n0.161666 0.338334 0.750000 Si\n0.838334 0.661666 0.750000 Si\n0.338334 0.838334 0.250000 Si\n0.338334 0.838334 0.750000 Si\n0.838334 0.661666 0.250000 Si\n0.161666 0.338334 0.250000 Si\n0.661666 0.161666 0.750000 Si\n","nsites":104,"nelements":3,"elements":["Zr","Mn","Si"],"chemical_system":"Mn-Si-Zr","density":5.882737949437705,"density_atomic":0.06957560352983258,"volume":1494.7768287113306,"volume_molar":8.655535064698118,"formula_full":"Zr24 Mn32 Si48","formula_reduced":"Zr3(Mn2Si3)2","formula_anonymous":"A3B4C6","energy":-824.03126375,"energy_per_atom":-7.923377536057692,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-827.43926375,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":48.2812354,"is_theoretical":false,"updated_at":"2021-11-28T01:36:54.183000Z","spacegroup":135},{"id":"mp-3037","created_at":"2022-09-04T14:45:25.660748Z","structure_string":"U2 Te2 O2\n1.0\n3.970250 0.000000 0.000000\n0.000000 3.970250 0.000000\n0.000000 0.000000 7.739782\nU Te O\n2 2 2\ndirect\n0.500000 0.000000 0.159632 U\n0.000000 0.500000 0.840368 U\n0.500000 0.000000 0.635992 Te\n0.000000 0.500000 0.364008 Te\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n","nsites":6,"nelements":3,"elements":["U","Te","O"],"chemical_system":"O-Te-U","density":10.38855730967854,"density_atomic":0.04917980621026066,"volume":122.00129407480638,"volume_molar":12.245149430343968,"formula_full":"U2 Te2 O2","formula_reduced":"UTeO","formula_anonymous":"ABC","energy":-53.16294898,"energy_per_atom":-8.860491496666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-50.94494897999999,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0007147,"is_theoretical":false,"updated_at":"2021-11-28T01:36:56.519000Z","spacegroup":129},{"id":"mp-1190934","created_at":"2022-09-04T14:45:25.197871Z","structure_string":"Gd8 Rh5 C12\n1.0\n1.812166 14.050273 0.000000\n-1.812166 14.050273 0.000000\n0.000000 0.474756 7.461226\nGd Rh C\n8 5 12\ndirect\n0.293982 0.293982 0.616188 Gd\n0.706018 0.706018 0.383812 Gd\n0.300363 0.300363 0.108867 Gd\n0.699637 0.699637 0.891133 Gd\n0.411847 0.411847 0.328431 Gd\n0.588153 0.588153 0.671569 Gd\n0.452948 0.452948 0.797363 Gd\n0.547052 0.547052 0.202637 Gd\n0.000000 0.000000 0.500000 Rh\n0.109590 0.109590 0.008697 Rh\n0.890410 0.890410 0.991303 Rh\n0.116999 0.116999 0.371354 Rh\n0.883001 0.883001 0.628646 Rh\n0.022561 0.022561 0.743941 C\n0.977439 0.977439 0.256059 C\n0.047879 0.047879 0.884116 C\n0.952121 0.952121 0.115884 C\n0.168139 0.168139 0.151082 C\n0.831861 0.831861 0.848918 C\n0.215905 0.215905 0.135285 C\n0.784095 0.784095 0.864715 C\n0.158900 0.158900 0.624838 C\n0.841100 0.841100 0.375162 C\n0.206804 0.206804 0.631090 C\n0.793196 0.793196 0.368910 C\n","nsites":25,"nelements":3,"elements":["Gd","Rh","C"],"chemical_system":"C-Gd-Rh","density":8.37664897399812,"density_atomic":0.06579866427244334,"volume":379.94692257712086,"volume_molar":9.152375396352976,"formula_full":"Gd8 Rh5 C12","formula_reduced":"Gd8Rh5C12","formula_anonymous":"A5B8C12","energy":-269.54092554,"energy_per_atom":-10.7816370216,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-269.54092554,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":28.1497837,"is_theoretical":false,"updated_at":"2021-11-28T01:37:00.791000Z","spacegroup":12},{"id":"mp-706617","created_at":"2022-09-04T14:45:25.040546Z","structure_string":"Na4 Al2 Si6 H2 O18\n1.0\n7.271383 0.000000 0.000000\n3.167083 6.626597 0.000000\n1.655461 0.830344 8.595405\nNa Al Si H O\n4 2 6 2 18\ndirect\n0.611996 0.214529 0.055889 Na\n0.388004 0.785471 0.944111 Na\n0.761050 0.412645 0.441902 Na\n0.238950 0.587355 0.558098 Na\n0.953385 0.803962 0.853499 Al\n0.046615 0.196038 0.146501 Al\n0.805773 0.947349 0.362459 Si\n0.194227 0.052651 0.637541 Si\n0.585499 0.095548 0.692719 Si\n0.414501 0.904452 0.307281 Si\n0.897949 0.400656 0.813980 Si\n0.102051 0.599344 0.186020 Si\n0.590117 0.430216 0.752141 H\n0.409883 0.569784 0.247859 H\n0.863246 0.133404 0.280632 O\n0.136754 0.866596 0.719368 O\n0.526682 0.333591 0.652386 O\n0.473318 0.666409 0.347614 O\n0.001081 0.723065 0.346339 O\n0.998919 0.276935 0.653661 O\n0.701727 0.996566 0.848672 O\n0.298273 0.003434 0.151328 O\n0.978370 0.577541 0.794326 O\n0.021630 0.422459 0.205674 O\n0.619165 0.958714 0.275759 O\n0.380835 0.041286 0.724241 O\n0.965708 0.236584 0.963947 O\n0.034292 0.763416 0.036053 O\n0.644941 0.494801 0.823017 O\n0.355059 0.505199 0.176983 O\n0.738370 0.962349 0.548320 O\n0.261630 0.037651 0.451680 O\n","nsites":32,"nelements":5,"elements":["Na","Al","Si","H","O"],"chemical_system":"Al-H-Na-O-Si","density":2.423419164569173,"density_atomic":0.07726379817043996,"volume":414.1655051620637,"volume_molar":7.794259281320169,"formula_full":"Na4 Al2 Si6 H2 O18","formula_reduced":"Na2AlSi3HO9","formula_anonymous":"ABC2D3E9","energy":-235.19118798,"energy_per_atom":-7.349724624375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-222.82518798,"band_gap":4.671099999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009963,"is_theoretical":false,"updated_at":"2021-11-28T01:37:02.527000Z","spacegroup":2},{"id":"mp-698364","created_at":"2022-09-04T14:45:26.043572Z","structure_string":"P6 H36 Ru2 C12 S12 O12\n1.0\n5.679208 7.178788 0.000000\n-5.679208 7.178788 0.000000\n0.000000 1.684423 13.085782\nP H Ru C S O\n6 36 2 12 12 12\ndirect\n0.647112 0.709789 0.650102 P\n0.290211 0.352888 0.849898 P\n0.352888 0.290211 0.349898 P\n0.709789 0.647112 0.150102 P\n0.066389 0.933611 0.750000 P\n0.933611 0.066389 0.250000 P\n0.693088 0.082311 0.657217 H\n0.917689 0.306912 0.842783 H\n0.306912 0.917689 0.342783 H\n0.082311 0.693088 0.157217 H\n0.593092 0.983944 0.755039 H\n0.016056 0.406908 0.744961 H\n0.406908 0.016056 0.244961 H\n0.983944 0.593092 0.255039 H\n0.521823 0.034321 0.630795 H\n0.965679 0.478177 0.869205 H\n0.478177 0.965679 0.369205 H\n0.034321 0.521823 0.130795 H\n0.890482 0.405748 0.530418 H\n0.594252 0.109518 0.969582 H\n0.109518 0.594252 0.469582 H\n0.405748 0.890482 0.030418 H\n0.689869 0.456085 0.526050 H\n0.543915 0.310131 0.973950 H\n0.310131 0.543915 0.473950 H\n0.456085 0.689869 0.026050 H\n0.770680 0.388249 0.645754 H\n0.611751 0.229320 0.854246 H\n0.229320 0.611751 0.354246 H\n0.388249 0.770680 0.145754 H\n0.075214 0.204872 0.540292 H\n0.795128 0.924786 0.959708 H\n0.924786 0.795128 0.459708 H\n0.204872 0.075214 0.040292 H\n0.147635 0.006138 0.537157 H\n0.993862 0.852365 0.962843 H\n0.852365 0.993862 0.462844 H\n0.006138 0.147635 0.037157 H\n0.233505 0.114610 0.610917 H\n0.885390 0.766495 0.889083 H\n0.766495 0.885390 0.389083 H\n0.114610 0.233505 0.110917 H\n0.335639 0.664361 0.750000 Ru\n0.664361 0.335639 0.250000 Ru\n0.623405 0.998642 0.672556 C\n0.001358 0.376595 0.827444 C\n0.376595 0.001358 0.327444 C\n0.998642 0.623405 0.172556 C\n0.783551 0.454126 0.572411 C\n0.545874 0.216449 0.927589 C\n0.216449 0.545874 0.427589 C\n0.454126 0.783551 0.072411 C\n0.127593 0.101780 0.584487 C\n0.898220 0.872407 0.915513 C\n0.872407 0.898220 0.415513 C\n0.101780 0.127593 0.084487 C\n0.600748 0.633747 0.794394 S\n0.366253 0.399252 0.705606 S\n0.399252 0.366253 0.205606 S\n0.633747 0.600748 0.294394 S\n0.452385 0.730889 0.584357 S\n0.269111 0.547615 0.915643 S\n0.547615 0.269111 0.415643 S\n0.730889 0.452385 0.084357 S\n0.264904 0.908725 0.811979 S\n0.091275 0.735096 0.688021 S\n0.735096 0.091275 0.188021 S\n0.908725 0.264904 0.311979 S\n0.714468 0.858492 0.636367 O\n0.141508 0.285532 0.863633 O\n0.285532 0.141508 0.363633 O\n0.858492 0.714468 0.136367 O\n0.789254 0.607160 0.589932 O\n0.392840 0.210746 0.910068 O\n0.210746 0.392840 0.410068 O\n0.607160 0.789254 0.089932 O\n0.022120 0.080228 0.672188 O\n0.919772 0.977880 0.827812 O\n0.977880 0.919772 0.327812 O\n0.080228 0.022120 0.172188 O\n","nsites":80,"nelements":6,"elements":["P","H","Ru","C","S","O"],"chemical_system":"C-H-O-P-Ru-S","density":1.7821749412362524,"density_atomic":0.07497585158610282,"volume":1067.010221392783,"volume_molar":8.032107181982628,"formula_full":"P6 H36 Ru2 C12 S12 O12","formula_reduced":"P3H18RuC6(SO)6","formula_anonymous":"AB3C6D6E6F18","energy":-445.41216461,"energy_per_atom":-5.567652057625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-431.13216461,"band_gap":3.1255,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0039316,"is_theoretical":false,"updated_at":"2021-11-28T01:37:08.837000Z","spacegroup":15},{"id":"mp-21733","created_at":"2022-09-04T14:45:25.211099Z","structure_string":"Sr8 In16 Se32\n1.0\n0.000000 11.179271 11.200029\n6.848878 0.000000 11.200029\n6.848878 11.179271 0.000000\nSr In Se\n8 16 32\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.002725 0.497275 0.002725 Sr\n0.497275 0.002725 0.497275 Sr\n0.247275 0.752725 0.247275 Sr\n0.752725 0.247275 0.752725 Sr\n0.267220 0.091728 0.982321 In\n0.658731 0.982321 0.091728 In\n0.982321 0.658731 0.267220 In\n0.091728 0.267220 0.658731 In\n0.982780 0.158272 0.267679 In\n0.591269 0.267679 0.158272 In\n0.267679 0.591269 0.982780 In\n0.158272 0.982780 0.591269 In\n0.510973 0.762144 0.237875 In\n0.489008 0.237875 0.762144 In\n0.237875 0.489008 0.510973 In\n0.762144 0.510973 0.489008 In\n0.739027 0.487856 0.012125 In\n0.760992 0.012125 0.487856 In\n0.012125 0.760992 0.739027 In\n0.487856 0.739027 0.760992 In\n0.765952 0.807798 0.480632 Se\n0.945619 0.480632 0.807798 Se\n0.480632 0.945619 0.765951 Se\n0.807798 0.765952 0.945619 Se\n0.484049 0.442202 0.769368 Se\n0.304381 0.769368 0.442202 Se\n0.769368 0.304381 0.484048 Se\n0.442202 0.484049 0.304381 Se\n0.978297 0.457321 0.273841 Se\n0.290542 0.273841 0.457321 Se\n0.273841 0.290542 0.978297 Se\n0.457321 0.978297 0.290542 Se\n0.271703 0.792679 0.976159 Se\n0.959458 0.976159 0.792679 Se\n0.976159 0.959458 0.271703 Se\n0.792679 0.271703 0.959458 Se\n0.714068 0.036122 0.215967 Se\n0.033843 0.215967 0.036122 Se\n0.215967 0.033843 0.714068 Se\n0.036122 0.714068 0.033843 Se\n0.535932 0.213878 0.034033 Se\n0.216157 0.034033 0.213878 Se\n0.034033 0.216157 0.535932 Se\n0.213878 0.535932 0.216157 Se\n0.713391 0.537296 0.715567 Se\n0.033746 0.715567 0.537296 Se\n0.715567 0.033746 0.713391 Se\n0.537296 0.713391 0.033746 Se\n0.536609 0.712704 0.534433 Se\n0.216254 0.534433 0.712704 Se\n0.534433 0.216254 0.536609 Se\n0.712704 0.536609 0.216254 Se\n","nsites":56,"nelements":3,"elements":["Sr","In","Se"],"chemical_system":"In-Se-Sr","density":4.903730531471644,"density_atomic":0.032651712953305635,"volume":1715.0708166546774,"volume_molar":18.44356762725468,"formula_full":"Sr8 In16 Se32","formula_reduced":"Sr(InSe2)2","formula_anonymous":"AB2C4","energy":-240.17060179,"energy_per_atom":-4.28876074625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-225.06660179,"band_gap":1.5637,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001528,"is_theoretical":false,"updated_at":"2021-11-28T01:36:55.074000Z","spacegroup":70},{"id":"mp-21437","created_at":"2022-09-04T14:45:26.076870Z","structure_string":"Fe4 Te2 O12\n1.0\n4.671304 0.000000 0.000001\n0.000000 4.671303 0.000000\n0.000001 0.000001 9.217036\nFe Te O\n4 2 12\ndirect\n0.499999 0.499999 0.165080 Fe\n0.999999 0.000000 0.665081 Fe\n0.000000 0.000000 0.334919 Fe\n0.499999 0.500000 0.834918 Fe\n0.000000 0.000000 0.000002 Te\n0.500000 0.500000 0.500003 Te\n0.297663 0.297663 0.999999 O\n0.202337 0.797664 0.499999 O\n0.797664 0.202337 0.499999 O\n0.702337 0.702336 0.999999 O\n0.308113 0.308113 0.338670 O\n0.191887 0.808113 0.838670 O\n0.808114 0.191887 0.838670 O\n0.808114 0.191887 0.161330 O\n0.191887 0.808114 0.161330 O\n0.691887 0.691887 0.338670 O\n0.308114 0.308114 0.661330 O\n0.691887 0.691886 0.661331 O\n","nsites":18,"nelements":3,"elements":["Fe","Te","O"],"chemical_system":"Fe-O-Te","density":5.536401498352949,"density_atomic":0.08949629398815602,"volume":201.12564663719067,"volume_molar":6.728927524973238,"formula_full":"Fe4 Te2 O12","formula_reduced":"Fe2TeO6","formula_anonymous":"AB2C6","energy":-129.04391718,"energy_per_atom":-7.16910651,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-111.77591718,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:36:59.122000Z","spacegroup":136},{"id":"mp-8371","created_at":"2022-09-04T14:45:24.843435Z","structure_string":"Lu1 C2\n1.0\n-1.782956 1.782956 3.028950\n1.782956 -1.782956 3.028950\n1.782956 1.782956 -3.028950\nLu C\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.607937 0.607937 0.000000 C\n0.392063 0.392063 0.000000 C\n","nsites":3,"nelements":2,"elements":["Lu","C"],"chemical_system":"C-Lu","density":8.579135167337402,"density_atomic":0.07789111263967079,"volume":38.51530551217299,"volume_molar":7.731486373623656,"formula_full":"Lu1 C2","formula_reduced":"LuC2","formula_anonymous":"AB2","energy":-23.54590648,"energy_per_atom":-7.848635493333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.54590648,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003771,"is_theoretical":false,"updated_at":"2021-11-28T01:37:10.277000Z","spacegroup":139},{"id":"mp-554342","created_at":"2022-09-04T14:45:25.636216Z","structure_string":"Hf6 Cd6 Ag2 F40\n1.0\n5.340493 -9.250005 0.000000\n5.340493 9.250005 0.000000\n0.000000 0.000000 8.472658\nHf Cd Ag F\n6 6 2 40\ndirect\n0.861042 0.582845 0.750000 Hf\n0.417155 0.278196 0.750000 Hf\n0.582845 0.721804 0.250000 Hf\n0.721804 0.138958 0.750000 Hf\n0.138958 0.417155 0.250000 Hf\n0.278196 0.861042 0.250000 Hf\n0.432700 0.270376 0.250000 Cd\n0.729624 0.162324 0.250000 Cd\n0.270376 0.837676 0.750000 Cd\n0.837676 0.567300 0.250000 Cd\n0.162324 0.432700 0.750000 Cd\n0.567300 0.729624 0.750000 Cd\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.056303 0.584727 0.750000 F\n0.797134 0.764566 0.250000 F\n0.943697 0.415273 0.250000 F\n0.366022 0.551391 0.250000 F\n0.814631 0.366022 0.750000 F\n0.584727 0.528424 0.250000 F\n0.145507 0.425239 0.485301 F\n0.235434 0.032567 0.250000 F\n0.058083 0.774684 0.250000 F\n0.716601 0.941917 0.250000 F\n0.202866 0.235434 0.750000 F\n0.551391 0.185369 0.750000 F\n0.941917 0.225316 0.750000 F\n0.145507 0.425239 0.014699 F\n0.967433 0.202866 0.250000 F\n0.425239 0.279731 0.985301 F\n0.774684 0.716601 0.750000 F\n0.854493 0.574761 0.985301 F\n0.854493 0.574761 0.514699 F\n0.574761 0.720269 0.485301 F\n0.764566 0.967433 0.750000 F\n0.279731 0.854493 0.014699 F\n0.415273 0.471576 0.750000 F\n0.225316 0.283399 0.250000 F\n0.471576 0.056303 0.250000 F\n0.528424 0.943697 0.750000 F\n0.720269 0.145507 0.514699 F\n0.279731 0.854493 0.485301 F\n0.425239 0.279731 0.514699 F\n0.448609 0.814631 0.250000 F\n0.283399 0.058083 0.750000 F\n0.000000 0.000000 0.500000 F\n0.574761 0.720269 0.014699 F\n0.032567 0.797134 0.750000 F\n0.185369 0.633978 0.250000 F\n0.633978 0.448609 0.750000 F\n0.666667 0.333333 0.250000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.750000 F\n0.720269 0.145507 0.985301 F\n","nsites":54,"nelements":4,"elements":["Hf","Cd","Ag","F"],"chemical_system":"Ag-Cd-F-Hf","density":5.397804898159748,"density_atomic":0.06450906839687957,"volume":837.0916111789963,"volume_molar":9.335339836176122,"formula_full":"Hf6 Cd6 Ag2 F40","formula_reduced":"Hf3Cd3AgF20","formula_anonymous":"AB3C3D20","energy":-326.58172144,"energy_per_atom":-6.047809656296296,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-308.10172144,"band_gap":4.5892,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0132791,"is_theoretical":false,"updated_at":"2021-11-28T01:37:01.607000Z","spacegroup":176},{"id":"mp-1191762","created_at":"2022-09-04T14:45:25.636176Z","structure_string":"Pr6 Ga2 Fe2 S14\n1.0\n5.050790 -8.748225 0.000000\n5.050790 8.748225 0.000000\n0.000000 0.000000 6.031776\nPr Ga Fe S\n6 2 2 14\ndirect\n0.855979 0.228198 0.292413 Pr\n0.771802 0.627780 0.292413 Pr\n0.372220 0.144021 0.292413 Pr\n0.144021 0.771802 0.792413 Pr\n0.228198 0.372220 0.792413 Pr\n0.627780 0.855979 0.792413 Pr\n0.333333 0.666667 0.372818 Ga\n0.666667 0.333333 0.872818 Ga\n0.000000 0.000000 0.502533 Fe\n0.000000 0.000000 0.002533 Fe\n0.141650 0.233815 0.241369 S\n0.766185 0.907835 0.241369 S\n0.092165 0.858350 0.241369 S\n0.858350 0.766185 0.741369 S\n0.233815 0.092165 0.741369 S\n0.907835 0.141650 0.741369 S\n0.577104 0.094924 0.021539 S\n0.905076 0.482180 0.021539 S\n0.517820 0.422896 0.021539 S\n0.422896 0.905076 0.521539 S\n0.094924 0.517820 0.521539 S\n0.482180 0.577104 0.521539 S\n0.333333 0.666667 0.000824 S\n0.666667 0.333333 0.500824 S\n","nsites":24,"nelements":4,"elements":["Pr","Ga","Fe","S"],"chemical_system":"Fe-Ga-Pr-S","density":4.814612885767603,"density_atomic":0.04502531759063445,"volume":533.0334417228441,"volume_molar":13.375010066009267,"formula_full":"Pr6 Ga2 Fe2 S14","formula_reduced":"Pr3GaFeS7","formula_anonymous":"ABC3D7","energy":-151.90393959,"energy_per_atom":-6.32933081625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-144.86193959,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0000005,"is_theoretical":false,"updated_at":"2021-11-28T01:37:10.181000Z","spacegroup":173},{"id":"mp-680698","created_at":"2022-09-04T14:45:27.353257Z","structure_string":"Ce8 S8 I8\n1.0\n7.045483 0.000000 0.000000\n0.000000 7.316137 0.000000\n0.000000 0.000000 14.437327\nCe S I\n8 8 8\ndirect\n0.257642 0.470718 0.417825 Ce\n0.757642 0.029282 0.417825 Ce\n0.742358 0.029282 0.917825 Ce\n0.257642 0.970718 0.082175 Ce\n0.242358 0.970718 0.582175 Ce\n0.757642 0.529282 0.082175 Ce\n0.742358 0.529282 0.582175 Ce\n0.242358 0.470718 0.917825 Ce\n0.499336 0.257564 0.023437 S\n0.499336 0.757564 0.476563 S\n0.000664 0.257564 0.523437 S\n0.500664 0.742436 0.976563 S\n0.999336 0.242436 0.023437 S\n0.999336 0.742436 0.476563 S\n0.000664 0.757564 0.976563 S\n0.500664 0.242436 0.523437 S\n0.682725 0.905552 0.199152 I\n0.182725 0.594448 0.199152 I\n0.182725 0.094448 0.300848 I\n0.317275 0.094448 0.800848 I\n0.817275 0.905552 0.699152 I\n0.317275 0.594448 0.699152 I\n0.682725 0.405552 0.300848 I\n0.817275 0.405552 0.800848 I\n","nsites":24,"nelements":3,"elements":["Ce","S","I"],"chemical_system":"Ce-I-S","density":5.338939572969676,"density_atomic":0.03225015808558203,"volume":744.1823986199187,"volume_molar":18.67321314834825,"formula_full":"Ce8 S8 I8","formula_reduced":"CeSI","formula_anonymous":"ABC","energy":-141.26700107000002,"energy_per_atom":-5.886125044583334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-134.21100107,"band_gap":1.6021,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0000002,"is_theoretical":false,"updated_at":"2021-11-28T01:36:58.170000Z","spacegroup":61}]}