{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy_per_atom&page=10261","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy_per_atom&page=10259","results":[{"id":"mp-1097269","created_at":"2022-09-04T14:46:01.418177Z","structure_string":"Hf1 Be1 Ir2\n1.0\n-4.490248 5.537000 7.825417\n4.490248 -5.537000 7.825417\n4.490248 5.537000 -7.825417\nHf Be Ir\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Be\n0.000000 0.246102 0.246102 Ir\n0.000000 0.753898 0.753898 Ir\n","nsites":4,"nelements":3,"elements":["Hf","Be","Ir"],"chemical_system":"Be-Hf-Ir","density":1.2203498073825638,"density_atomic":0.005139817028772194,"volume":778.2378200640976,"volume_molar":117.1664424295387,"formula_full":"Hf1 Be1 Ir2","formula_reduced":"HfBeIr2","formula_anonymous":"ABC2","energy":-20.78936162,"energy_per_atom":-5.197340405,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.78936162,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0202199,"is_theoretical":true,"updated_at":"2021-11-28T01:37:19.485000Z","spacegroup":71},{"id":"mp-1073575","created_at":"2022-09-04T14:46:01.422863Z","structure_string":"Mg4 Si8\n1.0\n1.791742 4.745781 0.000000\n-1.791742 4.745781 0.000000\n0.000000 3.410089 12.332786\nMg Si\n4 8\ndirect\n0.829956 0.829956 0.807331 Mg\n0.170044 0.170044 0.192669 Mg\n0.504630 0.504630 0.383371 Mg\n0.495370 0.495370 0.616629 Mg\n0.929670 0.929670 0.103158 Si\n0.070330 0.070330 0.896842 Si\n0.170511 0.170511 0.701024 Si\n0.829489 0.829489 0.298976 Si\n0.360073 0.360073 0.981440 Si\n0.639927 0.639927 0.018560 Si\n0.210859 0.210859 0.425103 Si\n0.789141 0.789141 0.574897 Si\n","nsites":12,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.548596674703328,"density_atomic":0.05721460281637501,"volume":209.73666527954222,"volume_molar":10.525531007053402,"formula_full":"Mg4 Si8","formula_reduced":"MgSi2","formula_anonymous":"AB2","energy":-46.77978473,"energy_per_atom":-3.898315394166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-47.34778473,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0126495,"is_theoretical":true,"updated_at":"2021-11-28T01:37:20.007000Z","spacegroup":12},{"id":"mp-754707","created_at":"2022-09-04T14:46:01.425690Z","structure_string":"Li4 Fe4 F12\n1.0\n4.532281 5.457056 0.000000\n-4.532281 5.457056 0.000000\n0.000000 2.068384 5.328349\nLi Fe F\n4 4 12\ndirect\n0.794128 0.619648 0.294090 Li\n0.619648 0.794128 0.794090 Li\n0.380352 0.205872 0.205910 Li\n0.205872 0.380352 0.705910 Li\n0.913760 0.086240 0.250000 Fe\n0.294062 0.705938 0.250000 Fe\n0.705938 0.294062 0.750000 Fe\n0.086240 0.913760 0.750000 Fe\n0.991647 0.805045 0.165111 F\n0.805045 0.991647 0.665111 F\n0.866232 0.339211 0.362108 F\n0.588954 0.693839 0.138746 F\n0.339211 0.866232 0.862108 F\n0.693839 0.588954 0.638746 F\n0.306161 0.411046 0.361254 F\n0.660789 0.133768 0.137892 F\n0.411046 0.306161 0.861254 F\n0.133768 0.660789 0.637892 F\n0.194955 0.008353 0.334889 F\n0.008353 0.194955 0.834889 F\n","nsites":20,"nelements":3,"elements":["Li","Fe","F"],"chemical_system":"F-Fe-Li","density":3.018560509767178,"density_atomic":0.07588083452063127,"volume":263.5711655828217,"volume_molar":7.936313297085098,"formula_full":"Li4 Fe4 F12","formula_reduced":"LiFeF3","formula_anonymous":"ABC3","energy":-119.70196477,"energy_per_atom":-5.9850982385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-105.13396477,"band_gap":3.2949,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0002418,"is_theoretical":true,"updated_at":"2021-11-28T01:37:20.285000Z","spacegroup":15},{"id":"mp-1196120","created_at":"2022-09-04T14:46:01.481888Z","structure_string":"Sr32 Si8 As32\n1.0\n12.862549 0.000000 0.000000\n0.000000 12.862549 0.000000\n0.000000 0.000000 12.862549\nSr Si As\n32 8 32\ndirect\n0.132838 0.644858 0.095007 Sr\n0.355142 0.904993 0.132838 Sr\n0.095007 0.867162 0.355142 Sr\n0.867162 0.355142 0.095007 Sr\n0.644858 0.095007 0.132838 Sr\n0.904993 0.132838 0.355142 Sr\n0.132838 0.355142 0.904993 Sr\n0.355142 0.095007 0.867162 Sr\n0.095007 0.132838 0.644858 Sr\n0.867162 0.644858 0.904993 Sr\n0.644858 0.904993 0.867162 Sr\n0.904993 0.867162 0.644858 Sr\n0.632838 0.595007 0.144858 Sr\n0.855142 0.632838 0.404993 Sr\n0.595007 0.855142 0.367162 Sr\n0.367162 0.595007 0.855142 Sr\n0.144858 0.632838 0.595007 Sr\n0.404993 0.855142 0.632838 Sr\n0.632838 0.404993 0.855142 Sr\n0.855142 0.367162 0.595007 Sr\n0.595007 0.144858 0.632838 Sr\n0.367162 0.404993 0.144858 Sr\n0.144858 0.367162 0.404993 Sr\n0.404993 0.144858 0.367162 Sr\n0.854627 0.145373 0.854627 Sr\n0.145373 0.854627 0.854627 Sr\n0.854627 0.854627 0.145373 Sr\n0.145373 0.145373 0.145373 Sr\n0.354627 0.354627 0.645373 Sr\n0.645373 0.354627 0.354627 Sr\n0.354627 0.645373 0.354627 Sr\n0.645373 0.645373 0.645373 Sr\n0.000000 0.500000 0.250000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.106340 0.615760 0.351032 As\n0.384240 0.648968 0.106340 As\n0.351032 0.893660 0.384240 As\n0.893660 0.384240 0.351032 As\n0.615760 0.351032 0.106340 As\n0.648968 0.106340 0.384240 As\n0.106340 0.384240 0.648968 As\n0.384240 0.351032 0.893660 As\n0.351032 0.106340 0.615760 As\n0.893660 0.615760 0.648968 As\n0.615760 0.648968 0.893660 As\n0.648968 0.893660 0.615760 As\n0.606340 0.851032 0.115760 As\n0.884240 0.606340 0.148968 As\n0.851032 0.884240 0.393660 As\n0.393660 0.851032 0.884240 As\n0.115760 0.606340 0.851032 As\n0.148968 0.884240 0.606340 As\n0.606340 0.148968 0.884240 As\n0.884240 0.393660 0.851032 As\n0.851032 0.115760 0.606340 As\n0.393660 0.148968 0.115760 As\n0.115760 0.393660 0.148968 As\n0.148968 0.115760 0.393660 As\n0.107430 0.892570 0.107430 As\n0.892570 0.107430 0.107430 As\n0.107430 0.107430 0.892570 As\n0.892570 0.892570 0.892570 As\n0.607430 0.607430 0.392570 As\n0.392570 0.607430 0.607430 As\n0.607430 0.392570 0.607430 As\n0.392570 0.392570 0.392570 As\n","nsites":72,"nelements":3,"elements":["Sr","Si","As"],"chemical_system":"As-Si-Sr","density":4.233981702245016,"density_atomic":0.03383384612043962,"volume":2128.0465644874926,"volume_molar":17.79916104885847,"formula_full":"Sr32 Si8 As32","formula_reduced":"Sr4SiAs4","formula_anonymous":"AB4C4","energy":-319.92599468,"energy_per_atom":-4.443416592777777,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-319.92599468,"band_gap":1.1494999999999995,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.108315,"is_theoretical":false,"updated_at":"2021-11-28T01:37:19.138000Z","spacegroup":218},{"id":"mp-695966","created_at":"2022-09-04T14:46:01.499074Z","structure_string":"Cu2 P6 H24 N2 O26\n1.0\n-7.940678 0.000000 0.000000\n2.336079 9.227100 0.000000\n-0.312691 -3.857205 -8.866934\nCu P H N O\n2 6 24 2 26\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.972612 0.445607 0.766987 P\n0.027388 0.554393 0.233013 P\n0.164553 0.850086 0.199688 P\n0.835447 0.149914 0.800312 P\n0.264123 0.748289 0.882971 P\n0.735877 0.251711 0.117029 P\n0.682300 0.817701 0.895037 H\n0.317700 0.182299 0.104963 H\n0.807315 0.714924 0.903155 H\n0.192685 0.285076 0.096845 H\n0.095124 0.385317 0.545355 H\n0.904876 0.614683 0.454645 H\n0.746588 0.482904 0.590180 H\n0.253412 0.517096 0.409820 H\n0.412739 0.425986 0.690230 H\n0.587261 0.574014 0.309770 H\n0.454399 0.120353 0.382660 H\n0.545601 0.879647 0.617340 H\n0.651789 0.624473 0.117217 H\n0.348211 0.375527 0.882783 H\n0.701479 0.582332 0.054130 H\n0.298521 0.417668 0.945870 H\n0.748316 0.072777 0.466541 H\n0.251684 0.927223 0.533459 H\n0.637469 0.950100 0.294144 H\n0.362531 0.049900 0.705856 H\n0.518772 0.158811 0.341794 H\n0.481228 0.841189 0.658206 H\n0.836513 0.065508 0.298045 H\n0.163487 0.934492 0.701955 H\n0.758556 0.999356 0.352500 N\n0.241444 0.000644 0.647500 N\n0.822802 0.516830 0.813248 O\n0.177198 0.483170 0.186752 O\n0.979523 0.361963 0.592062 O\n0.020477 0.638037 0.407938 O\n0.977832 0.319264 0.837278 O\n0.022168 0.680736 0.162722 O\n0.158796 0.562414 0.830063 O\n0.841204 0.437586 0.169937 O\n0.265086 0.897924 0.344440 O\n0.734914 0.102076 0.655560 O\n0.069056 0.960822 0.177081 O\n0.930944 0.039178 0.822919 O\n0.291109 0.803079 0.063671 O\n0.708891 0.196921 0.936329 O\n0.438718 0.747652 0.822422 O\n0.561282 0.252348 0.177578 O\n0.148354 0.837008 0.848044 O\n0.851646 0.162992 0.151956 O\n0.783437 0.820970 0.954510 O\n0.216563 0.179030 0.045490 O\n0.735180 0.543749 0.530571 O\n0.264820 0.456251 0.469429 O\n0.471426 0.372250 0.601170 O\n0.528574 0.627750 0.398830 O\n0.833429 0.885821 0.357736 O\n0.166571 0.114179 0.642264 O\n","nsites":60,"nelements":5,"elements":["Cu","P","H","N","O"],"chemical_system":"Cu-H-N-O-P","density":1.9965132497158713,"density_atomic":0.09235384084062966,"volume":649.6751997953064,"volume_molar":6.520725835747431,"formula_full":"Cu2 P6 H24 N2 O26","formula_reduced":"CuP3H12NO13","formula_anonymous":"ABC3D12E13","energy":-346.31475111000003,"energy_per_atom":-5.771912518500001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-327.73075111,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0000007,"is_theoretical":false,"updated_at":"2021-11-28T01:37:19.462000Z","spacegroup":2},{"id":"mp-1016226","created_at":"2022-09-04T14:46:01.502593Z","structure_string":"Rb1 Mg3\n1.0\n3.332475 0.000000 0.000000\n0.000000 5.219822 0.000000\n0.000000 0.000000 7.971050\nRb Mg\n1 3\ndirect\n0.000000 0.000000 0.133379 Rb\n0.500000 0.000000 0.653062 Mg\n0.500000 0.500000 0.439873 Mg\n0.000000 0.500000 0.773686 Mg\n","nsites":4,"nelements":2,"elements":["Rb","Mg"],"chemical_system":"Mg-Rb","density":1.8967888457040059,"density_atomic":0.02884840885443343,"volume":138.65582743865193,"volume_molar":20.875122750745806,"formula_full":"Rb1 Mg3","formula_reduced":"RbMg3","formula_anonymous":"AB3","energy":-4.8370396,"energy_per_atom":-1.2092599,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-4.8370396,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.002783,"is_theoretical":true,"updated_at":"2021-11-28T01:37:21.025000Z","spacegroup":25},{"id":"mp-1087488","created_at":"2022-09-04T14:46:01.580385Z","structure_string":"In2 Mo2 S4\n1.0\n1.601966 -2.774686 0.000000\n1.601966 2.774686 0.000000\n0.000000 0.000000 18.457437\nIn Mo S\n2 2 4\ndirect\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.250000 Mo\n0.000000 0.000000 0.750000 Mo\n0.333333 0.666667 0.335263 S\n0.666667 0.333333 0.664737 S\n0.666667 0.333333 0.835263 S\n0.333333 0.666667 0.164737 S\n","nsites":8,"nelements":3,"elements":["In","Mo","S"],"chemical_system":"In-Mo-S","density":5.563733853515824,"density_atomic":0.048755258037642,"volume":164.08486637120282,"volume_molar":12.351777023414673,"formula_full":"In2 Mo2 S4","formula_reduced":"InMoS2","formula_anonymous":"ABC2","energy":-50.22317531,"energy_per_atom":-6.27789691375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.21117531,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0168082,"is_theoretical":false,"updated_at":"2021-11-28T01:37:20.807000Z","spacegroup":194},{"id":"mp-7917","created_at":"2022-09-04T14:46:06.103578Z","structure_string":"Hf2 Ge2 Se2\n1.0\n3.725629 0.000000 0.000000\n0.000000 3.725629 0.000000\n0.000000 0.000000 8.247947\nHf Ge Se\n2 2 2\ndirect\n0.000000 0.500000 0.738750 Hf\n0.500000 0.000000 0.261250 Hf\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.000000 0.620079 Se\n0.000000 0.500000 0.379921 Se\n","nsites":6,"nelements":3,"elements":["Hf","Ge","Se"],"chemical_system":"Ge-Hf-Se","density":9.575608648890658,"density_atomic":0.05240903677744341,"volume":114.48407314714035,"volume_molar":11.490653387836923,"formula_full":"Hf2 Ge2 Se2","formula_reduced":"HfGeSe","formula_anonymous":"ABC","energy":-42.69712379,"energy_per_atom":-7.116187298333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-41.75312379,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.08e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:21.994000Z","spacegroup":129},{"id":"mp-1518245","created_at":"2022-09-04T14:46:01.432637Z","structure_string":"Ba1 Sr1 Pr1 W1 O6\n1.0\n0.000000 -4.330745 -4.330745\n4.330745 0.000000 -4.330745\n4.330745 -4.330745 -0.000000\nBa Sr Pr W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.730232 0.269768 0.269768 O\n0.269768 0.730232 0.730232 O\n0.730232 0.269768 0.730232 O\n0.269768 0.730232 0.269768 O\n0.730232 0.730232 0.269768 O\n0.269768 0.269768 0.730232 O\n","nsites":10,"nelements":5,"elements":["Ba","Sr","Pr","W","O"],"chemical_system":"Ba-O-Pr-Sr-W","density":6.600183810317578,"density_atomic":0.06155766904519025,"volume":162.44929600337653,"volume_molar":9.78292526895239,"formula_full":"Ba1 Sr1 Pr1 W1 O6","formula_reduced":"BaSrPrWO6","formula_anonymous":"ABCDE6","energy":-80.31560328,"energy_per_atom":-8.031560328000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.75560328,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:14.608000Z","spacegroup":216},{"id":"mp-707888","created_at":"2022-09-04T14:46:01.440051Z","structure_string":"Rb4 As28 H96 C32 N12\n1.0\n9.501165 0.000000 0.000000\n0.000000 13.487676 0.000000\n0.000000 3.677388 19.165368\nRb As H C N\n4 28 96 32 12\ndirect\n0.269935 0.931532 0.495112 Rb\n0.769935 0.068468 0.004888 Rb\n0.730065 0.068468 0.504888 Rb\n0.230065 0.931532 0.995112 Rb\n0.110516 0.182568 0.520392 As\n0.610516 0.817432 0.979608 As\n0.889484 0.817432 0.479608 As\n0.389484 0.182568 0.020392 As\n0.073353 0.335551 0.422996 As\n0.573353 0.664449 0.077004 As\n0.926647 0.664449 0.577004 As\n0.426647 0.335551 0.922996 As\n0.078118 0.160458 0.392617 As\n0.578118 0.839542 0.107383 As\n0.921882 0.839542 0.607383 As\n0.421882 0.160458 0.892617 As\n0.441433 0.243527 0.421822 As\n0.941433 0.756473 0.078178 As\n0.558567 0.756473 0.578178 As\n0.058567 0.243527 0.921822 As\n0.313569 0.141724 0.350910 As\n0.813569 0.858276 0.149090 As\n0.686431 0.858276 0.649090 As\n0.186431 0.141724 0.850910 As\n0.304266 0.401245 0.392867 As\n0.804266 0.598755 0.107133 As\n0.695734 0.598755 0.607133 As\n0.195734 0.401245 0.892867 As\n0.358903 0.172763 0.540161 As\n0.858903 0.827237 0.959839 As\n0.641097 0.827237 0.459839 As\n0.141097 0.172763 0.040161 As\n0.120286 0.824540 0.847070 H\n0.620286 0.175460 0.652930 H\n0.879714 0.175460 0.152930 H\n0.379714 0.824540 0.347070 H\n0.111870 0.955649 0.804934 H\n0.611870 0.044351 0.695066 H\n0.888130 0.044351 0.195066 H\n0.388130 0.955649 0.304934 H\n0.039193 0.858997 0.761864 H\n0.539193 0.141003 0.738136 H\n0.960807 0.141003 0.238136 H\n0.460807 0.858997 0.261864 H\n0.267947 0.707912 0.786009 H\n0.767947 0.292088 0.713991 H\n0.732053 0.292088 0.213991 H\n0.232053 0.707912 0.286009 H\n0.182429 0.760326 0.703878 H\n0.682429 0.239674 0.796122 H\n0.817571 0.239674 0.296122 H\n0.317571 0.760326 0.203878 H\n0.371412 0.764495 0.710464 H\n0.871412 0.235505 0.789536 H\n0.628588 0.235505 0.289536 H\n0.128588 0.764495 0.210464 H\n0.375380 0.816703 0.855987 H\n0.875380 0.183297 0.644013 H\n0.624620 0.183297 0.144013 H\n0.124620 0.816703 0.355987 H\n0.481382 0.866376 0.780392 H\n0.981382 0.133624 0.719608 H\n0.518618 0.133624 0.219608 H\n0.018618 0.866376 0.280392 H\n0.382950 0.951613 0.823747 H\n0.882950 0.048387 0.676253 H\n0.617050 0.048387 0.176253 H\n0.117050 0.951613 0.323747 H\n0.378016 0.946195 0.673591 H\n0.878016 0.053805 0.826409 H\n0.621984 0.053805 0.326409 H\n0.121984 0.946195 0.173591 H\n0.189793 0.940302 0.660564 H\n0.689793 0.059698 0.839436 H\n0.810207 0.059698 0.339436 H\n0.310207 0.940302 0.160564 H\n0.261179 0.024065 0.713898 H\n0.761179 0.975935 0.786102 H\n0.738821 0.975935 0.286102 H\n0.238821 0.024065 0.213898 H\n0.356706 0.578396 0.663689 H\n0.856706 0.421604 0.836311 H\n0.643294 0.421604 0.336311 H\n0.143294 0.578396 0.163689 H\n0.173663 0.563403 0.687182 H\n0.673663 0.436597 0.812818 H\n0.826337 0.436597 0.312818 H\n0.326337 0.563403 0.187182 H\n0.304679 0.503825 0.747700 H\n0.804679 0.496175 0.752300 H\n0.695321 0.496175 0.252300 H\n0.195321 0.503825 0.247700 H\n0.192926 0.492390 0.556810 H\n0.692926 0.507610 0.943190 H\n0.807074 0.507610 0.443190 H\n0.307074 0.492390 0.056810 H\n0.376370 0.516393 0.569990 H\n0.876370 0.483607 0.930010 H\n0.623630 0.483607 0.430010 H\n0.123630 0.516393 0.069990 H\n0.319313 0.391387 0.562037 H\n0.819313 0.608613 0.937963 H\n0.680687 0.608613 0.437963 H\n0.180687 0.391387 0.062037 H\n0.048625 0.439356 0.673835 H\n0.548625 0.560644 0.826165 H\n0.951375 0.560644 0.326165 H\n0.451375 0.439356 0.173835 H\n0.109907 0.335807 0.635388 H\n0.609907 0.664193 0.864612 H\n0.890093 0.664193 0.364612 H\n0.390093 0.335807 0.135388 H\n0.135535 0.332715 0.727940 H\n0.635535 0.667285 0.772060 H\n0.864465 0.667285 0.272060 H\n0.364465 0.332715 0.227940 H\n0.487087 0.398030 0.677684 H\n0.987087 0.601970 0.822316 H\n0.512913 0.601970 0.322316 H\n0.012913 0.398030 0.177684 H\n0.368257 0.345295 0.748796 H\n0.868257 0.654705 0.751204 H\n0.631743 0.654705 0.251204 H\n0.131743 0.345295 0.248796 H\n0.374674 0.292310 0.670047 H\n0.874674 0.707690 0.829953 H\n0.625326 0.707690 0.329953 H\n0.125326 0.292310 0.170047 H\n0.122992 0.877421 0.796681 C\n0.622992 0.122579 0.703319 C\n0.877008 0.122579 0.203319 C\n0.377008 0.877421 0.296681 C\n0.271521 0.767218 0.738995 C\n0.771521 0.232782 0.761005 C\n0.728479 0.232782 0.261005 C\n0.228479 0.767218 0.238995 C\n0.384054 0.876616 0.809309 C\n0.884054 0.123384 0.690691 C\n0.615946 0.123384 0.190691 C\n0.115946 0.876616 0.309309 C\n0.273815 0.950936 0.697471 C\n0.773815 0.049064 0.802529 C\n0.726185 0.049064 0.302529 C\n0.226185 0.950936 0.197471 C\n0.277450 0.526822 0.692058 C\n0.777450 0.473178 0.807942 C\n0.722550 0.473178 0.307942 C\n0.222550 0.526822 0.192058 C\n0.291242 0.460335 0.581398 C\n0.791242 0.539665 0.918602 C\n0.708758 0.539665 0.418602 C\n0.208758 0.460335 0.081398 C\n0.130128 0.381142 0.675681 C\n0.630128 0.618858 0.824319 C\n0.869872 0.618858 0.324319 C\n0.369872 0.381142 0.175681 C\n0.384656 0.361519 0.691831 C\n0.884656 0.638481 0.808169 C\n0.615344 0.638481 0.308169 C\n0.115344 0.361519 0.191831 C\n0.262276 0.868130 0.760995 N\n0.762276 0.131870 0.739005 N\n0.737724 0.131870 0.239005 N\n0.237724 0.868130 0.260995 N\n0.270599 0.433373 0.659939 N\n0.770599 0.566627 0.840061 N\n0.729401 0.566627 0.340061 N\n0.229401 0.433373 0.159939 N\n0.268880 0.668774 0.430627 N\n0.768880 0.331226 0.069373 N\n0.731120 0.331226 0.569373 N\n0.231120 0.668774 0.930627 N\n","nsites":172,"nelements":5,"elements":["Rb","As","H","C","N"],"chemical_system":"As-C-H-N-Rb","density":2.0884126763858037,"density_atomic":0.07003212414889665,"volume":2456.0157512045116,"volume_molar":8.599111954959715,"formula_full":"Rb4 As28 H96 C32 N12","formula_reduced":"RbAs7H24C8N3","formula_anonymous":"AB3C7D8E24","energy":-855.48980693,"energy_per_atom":-4.9737779472674415,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-851.1578069300001,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.4421721,"is_theoretical":false,"updated_at":"2021-11-28T01:37:17.690000Z","spacegroup":14},{"id":"mp-1204563","created_at":"2022-09-04T14:46:01.532109Z","structure_string":"Sn2 H20 C6 N2 Cl6\n1.0\n4.231917 -4.988869 0.000000\n4.231917 4.988869 0.000000\n0.000000 0.000000 12.838820\nSn H C N Cl\n2 20 6 2 6\ndirect\n0.955819 0.955819 0.755228 Sn\n0.044181 0.044181 0.255228 Sn\n0.344235 0.344235 0.423992 H\n0.655765 0.655765 0.923992 H\n0.396281 0.648569 0.596966 H\n0.648569 0.396281 0.596966 H\n0.603719 0.351431 0.096966 H\n0.351431 0.603719 0.096966 H\n0.192942 0.429011 0.587575 H\n0.429011 0.192942 0.587575 H\n0.807058 0.570989 0.087575 H\n0.570989 0.807058 0.087575 H\n0.209532 0.632817 0.493284 H\n0.632817 0.209532 0.493284 H\n0.790468 0.367183 0.993284 H\n0.367183 0.790468 0.993284 H\n0.685663 0.685663 0.472089 H\n0.314337 0.314337 0.972089 H\n0.500536 0.680396 0.368071 H\n0.680396 0.500536 0.368071 H\n0.499464 0.319604 0.868071 H\n0.319604 0.499464 0.868071 H\n0.298384 0.544386 0.543387 C\n0.544386 0.298384 0.543387 C\n0.701616 0.455614 0.043387 C\n0.455614 0.701616 0.043387 C\n0.586834 0.586834 0.417028 C\n0.413166 0.413166 0.917028 C\n0.436219 0.436219 0.477680 N\n0.563781 0.563781 0.977680 N\n0.975010 0.975010 0.951704 Cl\n0.024990 0.024990 0.451704 Cl\n0.564368 0.927860 0.758808 Cl\n0.927860 0.564368 0.758808 Cl\n0.435632 0.072140 0.258808 Cl\n0.072140 0.435632 0.258808 Cl\n","nsites":36,"nelements":5,"elements":["Sn","H","C","N","Cl"],"chemical_system":"C-Cl-H-N-Sn","density":1.7470879772601509,"density_atomic":0.06640612727724239,"volume":542.1186489268035,"volume_molar":9.068652256828427,"formula_full":"Sn2 H20 C6 N2 Cl6","formula_reduced":"SnH10C3NCl3","formula_anonymous":"ABC3D3E10","energy":-178.07344122,"energy_per_atom":-4.946484478333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-173.66744122,"band_gap":3.7386,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006165,"is_theoretical":false,"updated_at":"2021-11-28T01:37:17.082000Z","spacegroup":36},{"id":"mp-651155","created_at":"2022-09-04T14:46:01.540336Z","structure_string":"Te16 I64\n1.0\n14.431409 0.000000 0.000000\n0.000000 11.619828 0.000000\n0.000000 3.184245 22.720555\nTe I\n16 64\ndirect\n0.369885 0.234627 0.830612 Te\n0.869885 0.765373 0.669388 Te\n0.861690 0.044504 0.810840 Te\n0.354070 0.827253 0.893499 Te\n0.645930 0.172747 0.106501 Te\n0.628741 0.639531 0.374199 Te\n0.145930 0.827253 0.393499 Te\n0.130115 0.234627 0.330612 Te\n0.128741 0.360469 0.125801 Te\n0.871259 0.639531 0.874199 Te\n0.854070 0.172747 0.606501 Te\n0.371259 0.360469 0.625801 Te\n0.638310 0.044504 0.310840 Te\n0.138310 0.955496 0.189160 Te\n0.361690 0.955496 0.689160 Te\n0.630115 0.765373 0.169388 Te\n0.243409 0.016460 0.801279 I\n0.748239 0.610020 0.256964 I\n0.482811 0.058030 0.906165 I\n0.506815 0.462637 0.350245 I\n0.239402 0.504259 0.560809 I\n0.737682 0.222514 0.825261 I\n0.006815 0.537363 0.149755 I\n0.523282 0.077354 0.406643 I\n0.743409 0.983540 0.698721 I\n0.017916 0.806637 0.274954 I\n0.756591 0.983540 0.198721 I\n0.983542 0.312975 0.537723 I\n0.001649 0.409665 0.345831 I\n0.741755 0.865354 0.883971 I\n0.017189 0.058030 0.406165 I\n0.471675 0.308016 0.527653 I\n0.742006 0.118520 0.514572 I\n0.242006 0.881480 0.985428 I\n0.028325 0.308016 0.027653 I\n0.493185 0.537363 0.649755 I\n0.498351 0.409665 0.845831 I\n0.982811 0.941970 0.593835 I\n0.011980 0.176149 0.215784 I\n0.748095 0.727220 0.578782 I\n0.237682 0.777486 0.674739 I\n0.251905 0.272780 0.421218 I\n0.993185 0.462637 0.850245 I\n0.757994 0.118520 0.014572 I\n0.248095 0.272780 0.921218 I\n0.740467 0.352676 0.632817 I\n0.758245 0.865354 0.383971 I\n0.971675 0.691984 0.972347 I\n0.511980 0.823851 0.284216 I\n0.517189 0.941970 0.093835 I\n0.516458 0.312975 0.037723 I\n0.258245 0.134646 0.116029 I\n0.482084 0.806637 0.774954 I\n0.759533 0.352676 0.132817 I\n0.260598 0.504259 0.060809 I\n0.483542 0.687025 0.962277 I\n0.257994 0.881480 0.485428 I\n0.739402 0.495741 0.939191 I\n0.240467 0.647324 0.867183 I\n0.248239 0.389980 0.243036 I\n0.501649 0.590335 0.154169 I\n0.517916 0.193363 0.225046 I\n0.023282 0.922646 0.093357 I\n0.976718 0.077354 0.906643 I\n0.982084 0.193363 0.725046 I\n0.476718 0.922646 0.593357 I\n0.751761 0.610020 0.756964 I\n0.998351 0.590335 0.654169 I\n0.488020 0.176149 0.715784 I\n0.760598 0.495741 0.439191 I\n0.262318 0.777486 0.174739 I\n0.016458 0.687025 0.462277 I\n0.256591 0.016460 0.301279 I\n0.241755 0.134646 0.616029 I\n0.762318 0.222514 0.325261 I\n0.988020 0.823851 0.784216 I\n0.251761 0.389980 0.743036 I\n0.751905 0.727220 0.078782 I\n0.528325 0.691984 0.472347 I\n0.259533 0.647324 0.367183 I\n","nsites":80,"nelements":2,"elements":["Te","I"],"chemical_system":"I-Te","density":4.42959911406012,"density_atomic":0.0209972595422376,"volume":3810.021009602413,"volume_molar":28.680603522978807,"formula_full":"Te16 I64","formula_reduced":"TeI4","formula_anonymous":"AB4","energy":-181.64438316,"energy_per_atom":-2.2705547895,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-157.38838316,"band_gap":1.5632,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0063626,"is_theoretical":false,"updated_at":"2021-11-28T01:37:19.825000Z","spacegroup":14}]}