{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy&page=29","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy&page=27","results":[{"id":"mp-1219320","created_at":"2022-09-04T14:41:59.345359Z","structure_string":"Sc1 Mn3 Bi4 O12\n1.0\n4.592046 2.894781 -1.579944\n4.591969 -2.894727 -1.580072\n0.042346 -0.000219 -9.946624\nSc Mn Bi O\n1 3 4 12\ndirect\n0.775240 0.224784 0.749995 Sc\n0.209810 0.790177 0.250022 Mn\n0.995625 0.493506 0.998628 Mn\n0.506160 0.004492 0.501354 Mn\n0.929396 0.354815 0.372114 Bi\n0.645309 0.070554 0.127856 Bi\n0.084014 0.653496 0.619513 Bi\n0.346592 0.915939 0.880497 Bi\n0.571459 0.712770 0.129929 O\n0.287265 0.428525 0.370076 O\n0.408088 0.275082 0.879213 O\n0.724903 0.591960 0.620743 O\n0.808175 0.900211 0.336084 O\n0.099916 0.191707 0.163983 O\n0.211852 0.102267 0.664735 O\n0.897725 0.788143 0.835274 O\n0.912784 0.256860 0.920899 O\n0.743131 0.087258 0.579091 O\n0.067640 0.725048 0.082931 O\n0.274916 0.932406 0.417065 O\n","nsites":20,"nelements":4,"elements":["Sc","Mn","Bi","O"],"chemical_system":"Bi-Mn-O-Sc","density":7.783514271866646,"density_atomic":0.07574373045159272,"volume":264.0482569416337,"volume_molar":7.950678853675827,"formula_full":"Sc1 Mn3 Bi4 O12","formula_reduced":"ScMn3(BiO3)4","formula_anonymous":"AB3C4D12","energy":-149.62483992,"energy_per_atom":-7.481241996,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.37683992,"band_gap":0.7962999999999996,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0007011,"is_theoretical":true,"updated_at":"2021-11-28T01:35:34.692000Z","spacegroup":5},{"id":"mp-1147540","created_at":"2022-09-04T14:41:59.351898Z","structure_string":"Ba2 Cu1 S2 Br2\n1.0\n0.001757 -3.591226 -3.590931\n0.001750 -3.591221 3.590927\n-7.709484 3.594994 0.000009\nBa Cu S Br\n2 1 2 2\ndirect\n0.650000 0.650001 0.300018 Ba\n0.350000 0.349999 0.699982 Ba\n0.000000 0.000000 0.000000 Cu\n0.844206 0.844206 0.688097 S\n0.155794 0.155794 0.311903 S\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n","nsites":7,"nelements":4,"elements":["Ba","Cu","S","Br"],"chemical_system":"Ba-Br-Cu-S","density":4.695548988655712,"density_atomic":0.03521213630007694,"volume":198.7950955416671,"volume_molar":17.102457824993824,"formula_full":"Ba2 Cu1 S2 Br2","formula_reduced":"Ba2Cu(SBr)2","formula_anonymous":"AB2C2D2","energy":-30.81943911,"energy_per_atom":-4.402777015714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.74543911,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000369,"is_theoretical":true,"updated_at":"2021-11-28T01:35:32.317000Z","spacegroup":139},{"id":"mp-973451","created_at":"2022-09-04T14:41:59.354853Z","structure_string":"Nd2 Bi1 O2\n1.0\n-2.011582 2.011582 7.035429\n2.011582 -2.011582 7.035429\n2.011582 2.011582 -7.035429\nNd Bi O\n2 1 2\ndirect\n0.665795 0.665795 0.000000 Nd\n0.334205 0.334205 0.000000 Nd\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Nd","Bi","O"],"chemical_system":"Bi-Nd-O","density":7.720738087685652,"density_atomic":0.04390802944492085,"volume":113.87438842529029,"volume_molar":13.71535192112026,"formula_full":"Nd2 Bi1 O2","formula_reduced":"Nd2BiO2","formula_anonymous":"AB2C2","energy":-37.57442606,"energy_per_atom":-7.514885212,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.20042606,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004422,"is_theoretical":false,"updated_at":"2021-11-28T01:35:34.354000Z","spacegroup":139},{"id":"mp-756567","created_at":"2022-09-04T14:41:59.362484Z","structure_string":"Li4 Ti2 Fe4 O10\n1.0\n1.444447 -0.823018 4.851264\n-6.029491 -5.227420 0.067660\n4.434772 -2.592598 -0.076243\nLi Ti Fe O\n4 2 4 10\ndirect\n0.000190 0.601367 0.800794 Li\n0.500212 0.598577 0.299416 Li\n0.998580 0.994715 0.001013 Li\n0.498606 0.205351 0.106303 Li\n0.500529 0.806452 0.898605 Ti\n0.000558 0.393368 0.192003 Ti\n0.502278 0.406656 0.703003 Fe\n0.497253 0.006833 0.505799 Fe\n0.002235 0.793348 0.396410 Fe\n0.997209 0.193139 0.599121 Fe\n0.249777 0.598407 0.050307 O\n0.749766 0.601632 0.551910 O\n0.228639 0.394534 0.439100 O\n0.728668 0.805405 0.144382 O\n0.264419 0.798657 0.664234 O\n0.764436 0.401408 0.965543 O\n0.764599 0.215808 0.335884 O\n0.264702 0.984217 0.220188 O\n0.243739 0.210745 0.868407 O\n0.743607 0.989380 0.757574 O\n","nsites":20,"nelements":4,"elements":["Li","Ti","Fe","O"],"chemical_system":"Fe-Li-O-Ti","density":4.447227324632776,"density_atomic":0.10567491970324666,"volume":189.25966592795564,"volume_molar":5.698741742043624,"formula_full":"Li4 Ti2 Fe4 O10","formula_reduced":"Li2TiFe2O5","formula_anonymous":"AB2C2D5","energy":-153.40723786,"energy_per_atom":-7.670361893000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-137.51323786,"band_gap":1.3449000000000004,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9998954,"is_theoretical":true,"updated_at":"2021-11-28T01:35:34.104000Z","spacegroup":15},{"id":"mp-570137","created_at":"2022-09-04T14:41:59.370167Z","structure_string":"Sn2 H32 C8 Br12 N4\n1.0\n7.742468 0.000000 0.000000\n0.000000 7.777236 0.000000\n0.000000 0.000000 15.139760\nSn H C Br N\n2 32 8 12 4\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.615528 0.854423 0.739065 H\n0.606324 0.138433 0.100472 H\n0.615528 0.145577 0.260935 H\n0.000000 0.919031 0.432035 H\n0.893676 0.361567 0.600472 H\n0.884003 0.081361 0.670548 H\n0.500000 0.037073 0.781875 H\n0.500000 0.962927 0.218125 H\n0.500000 0.419031 0.067965 H\n0.115997 0.918639 0.329452 H\n0.384003 0.418639 0.170548 H\n0.893676 0.638433 0.399528 H\n0.115528 0.645577 0.239065 H\n0.393676 0.861567 0.899528 H\n0.000000 0.462927 0.281875 H\n0.615997 0.418639 0.170548 H\n0.384472 0.145577 0.260935 H\n0.115997 0.081361 0.670548 H\n0.106324 0.638433 0.399528 H\n0.500000 0.580969 0.932035 H\n0.615997 0.581361 0.829452 H\n0.384472 0.854423 0.739065 H\n0.000000 0.080969 0.567965 H\n0.884472 0.354423 0.760935 H\n0.393676 0.138433 0.100472 H\n0.106324 0.361567 0.600472 H\n0.884003 0.918639 0.329452 H\n0.115528 0.354423 0.760935 H\n0.000000 0.537073 0.718125 H\n0.384003 0.581361 0.829452 H\n0.606324 0.861567 0.899528 H\n0.884472 0.645577 0.239065 H\n0.500000 0.897111 0.774551 C\n0.000000 0.873704 0.363690 C\n0.000000 0.126296 0.636310 C\n0.000000 0.397111 0.725449 C\n0.500000 0.373704 0.136310 C\n0.500000 0.626296 0.863690 C\n0.500000 0.102889 0.225449 C\n0.000000 0.602889 0.274551 C\n0.000000 0.183271 0.147897 Br\n0.253027 0.699477 0.565932 Br\n0.746973 0.300523 0.434068 Br\n0.500000 0.316729 0.647897 Br\n0.246973 0.199477 0.934068 Br\n0.500000 0.683271 0.352103 Br\n0.753027 0.199477 0.934068 Br\n0.246973 0.800523 0.065932 Br\n0.753027 0.800523 0.065932 Br\n0.000000 0.816729 0.852103 Br\n0.253027 0.300523 0.434068 Br\n0.746973 0.699477 0.565932 Br\n0.000000 0.681871 0.364350 N\n0.000000 0.318129 0.635650 N\n0.500000 0.818129 0.864350 N\n0.500000 0.181871 0.135650 N\n","nsites":58,"nelements":5,"elements":["Sn","H","C","Br","N"],"chemical_system":"Br-C-H-N-Sn","density":2.5148039000614104,"density_atomic":0.06362155886195332,"volume":911.6406613966967,"volume_molar":9.465566181845528,"formula_full":"Sn2 H32 C8 Br12 N4","formula_reduced":"SnH16C4(Br3N)2","formula_anonymous":"AB2C4D6E16","energy":-273.10024468999995,"energy_per_atom":-4.708624908448275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-265.24824469,"band_gap":1.6391,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.1550151,"is_theoretical":false,"updated_at":"2021-11-28T01:35:40.507000Z","spacegroup":58},{"id":"mp-1247420","created_at":"2022-09-04T14:41:59.372920Z","structure_string":"Sr12 Zr8 N16\n1.0\n7.342928 0.000000 0.000000\n0.000000 10.379541 0.000000\n0.000000 0.000000 10.237922\nSr Zr N\n12 8 16\ndirect\n0.502048 0.173676 0.439787 Sr\n0.997952 0.826324 0.439787 Sr\n0.502048 0.326324 0.060213 Sr\n0.997952 0.673676 0.060213 Sr\n0.497952 0.826324 0.560213 Sr\n0.002048 0.173676 0.560213 Sr\n0.497952 0.673676 0.939787 Sr\n0.002048 0.326324 0.939787 Sr\n0.750000 0.500000 0.339795 Sr\n0.750000 0.000000 0.160205 Sr\n0.250000 0.500000 0.660205 Sr\n0.250000 0.000000 0.839795 Sr\n0.750000 0.500000 0.697709 Zr\n0.750000 0.000000 0.802291 Zr\n0.250000 0.500000 0.302291 Zr\n0.250000 0.000000 0.197709 Zr\n0.553620 0.250000 0.750000 Zr\n0.946380 0.750000 0.750000 Zr\n0.446380 0.750000 0.250000 Zr\n0.053620 0.250000 0.250000 Zr\n0.720092 0.322258 0.598583 N\n0.779908 0.677742 0.598583 N\n0.720092 0.177742 0.901417 N\n0.779908 0.822258 0.901417 N\n0.279908 0.677742 0.401417 N\n0.220092 0.322258 0.401417 N\n0.279908 0.822258 0.098583 N\n0.220092 0.177742 0.098583 N\n0.524480 0.454500 0.814626 N\n0.975520 0.545500 0.814626 N\n0.524480 0.045500 0.685374 N\n0.975520 0.954500 0.685374 N\n0.475520 0.545500 0.185374 N\n0.024480 0.454500 0.185374 N\n0.475520 0.954500 0.314626 N\n0.024480 0.045500 0.314626 N\n","nsites":36,"nelements":3,"elements":["Sr","Zr","N"],"chemical_system":"N-Sr-Zr","density":4.267541035488092,"density_atomic":0.04613635347336761,"volume":780.295738387325,"volume_molar":13.052918808323906,"formula_full":"Sr12 Zr8 N16","formula_reduced":"Sr3Zr2N4","formula_anonymous":"A2B3C4","energy":-261.03183372,"energy_per_atom":-7.25088427,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-255.25583372,"band_gap":0.0041999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011183,"is_theoretical":true,"updated_at":"2021-11-28T01:35:32.366000Z","spacegroup":52},{"id":"mp-1016884","created_at":"2022-09-04T14:41:59.375527Z","structure_string":"Ca1 Ge1 O3\n1.0\n3.783237 0.000000 0.000000\n0.000000 3.783237 0.000000\n0.000000 0.000000 3.783237\nCa Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Ca","Ge","O"],"chemical_system":"Ca-Ge-O","density":4.928537978810958,"density_atomic":0.09233776514023595,"volume":54.1490255087543,"volume_molar":6.52186107261098,"formula_full":"Ca1 Ge1 O3","formula_reduced":"CaGeO3","formula_anonymous":"ABC3","energy":-34.36856047,"energy_per_atom":-6.873712094,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.30756047,"band_gap":0.5017000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.84e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:33.331000Z","spacegroup":221},{"id":"mp-1095924","created_at":"2022-09-04T14:41:59.377664Z","structure_string":"Li1 Ga2 Cu1\n1.0\n-4.938532 5.145698 6.994842\n4.938532 -5.145698 6.994842\n4.938532 5.145698 -6.994842\nLi Ga Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.267101 0.000000 0.267101 Ga\n0.732899 0.000000 0.732899 Ga\n0.500000 0.000000 0.500000 Cu\n","nsites":4,"nelements":3,"elements":["Li","Ga","Cu"],"chemical_system":"Cu-Ga-Li","density":0.49028628299059834,"density_atomic":0.005625743470320385,"volume":711.0171341979446,"volume_molar":107.04613162279581,"formula_full":"Li1 Ga2 Cu1","formula_reduced":"LiGa2Cu","formula_anonymous":"ABC2","energy":-7.1073169,"energy_per_atom":-1.776829225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.1073169,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.48e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.321000Z","spacegroup":71},{"id":"mp-542028","created_at":"2022-09-04T14:41:59.381059Z","structure_string":"Ti12 Al8 Ni4 N4\n1.0\n0.000000 5.687144 5.687144\n5.687144 0.000000 5.687144\n5.687144 5.687144 0.000000\nTi Al Ni N\n12 8 4 4\ndirect\n0.814615 0.814615 0.185385 Ti\n0.064615 0.435385 0.435385 Ti\n0.435385 0.064615 0.064615 Ti\n0.064615 0.064615 0.435385 Ti\n0.064615 0.435385 0.064615 Ti\n0.435385 0.064615 0.435385 Ti\n0.185385 0.814615 0.185385 Ti\n0.185385 0.814615 0.814615 Ti\n0.814615 0.185385 0.185385 Ti\n0.814615 0.185385 0.814615 Ti\n0.435385 0.435385 0.064615 Ti\n0.185385 0.185385 0.814615 Ti\n0.417174 0.748477 0.417174 Al\n0.832826 0.832826 0.501523 Al\n0.501523 0.832826 0.832826 Al\n0.832826 0.832826 0.832826 Al\n0.748477 0.417174 0.417174 Al\n0.417174 0.417174 0.417174 Al\n0.417174 0.417174 0.748477 Al\n0.832826 0.501523 0.832826 Al\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.125000 0.125000 N\n","nsites":28,"nelements":4,"elements":["Ti","Al","Ni","N"],"chemical_system":"Al-N-Ni-Ti","density":4.879607650335084,"density_atomic":0.0761106377727964,"volume":367.88549957477574,"volume_molar":7.9123509357222135,"formula_full":"Ti12 Al8 Ni4 N4","formula_reduced":"Ti3Al2NiN","formula_anonymous":"ABC2D3","energy":-209.33269188,"energy_per_atom":-7.476167567142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-207.88869188,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006159,"is_theoretical":false,"updated_at":"2021-11-28T01:35:33.760000Z","spacegroup":227},{"id":"mp-541449","created_at":"2022-09-04T14:41:59.381623Z","structure_string":"Cr2 Ge2 Te6\n1.0\n7.541619 -3.456458 0.000000\n7.541619 3.456458 0.000000\n5.957462 0.000000 5.773366\nCr Ge Te\n2 2 6\ndirect\n0.666396 0.666396 0.666396 Cr\n0.333604 0.333604 0.333604 Cr\n0.944593 0.944593 0.944593 Ge\n0.055407 0.055407 0.055407 Ge\n0.078295 0.452277 0.706241 Te\n0.706241 0.078295 0.452277 Te\n0.452277 0.706241 0.078295 Te\n0.921705 0.547723 0.293759 Te\n0.293759 0.921705 0.547723 Te\n0.547723 0.293759 0.921705 Te\n","nsites":10,"nelements":3,"elements":["Cr","Ge","Te"],"chemical_system":"Cr-Ge-Te","density":5.598935899908832,"density_atomic":0.03322347395772624,"volume":300.99200380803234,"volume_molar":18.126162145664267,"formula_full":"Cr2 Ge2 Te6","formula_reduced":"CrGeTe3","formula_anonymous":"ABC3","energy":-51.607042230000005,"energy_per_atom":-5.160704223000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.07504223,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0001384,"is_theoretical":false,"updated_at":"2021-11-28T01:35:35.651000Z","spacegroup":148},{"id":"mp-1234213","created_at":"2022-09-04T14:41:59.383811Z","structure_string":"Sr6 Mg1 Te8 O22\n1.0\n7.217920 0.295083 -2.496741\n-2.273179 9.656248 -1.434397\n0.005767 -0.177153 9.472283\nSr Mg Te O\n6 1 8 22\ndirect\n0.289007 0.998064 0.120964 Sr\n0.726089 0.970449 0.908205 Sr\n0.840002 0.060451 0.345911 Sr\n0.163145 0.926708 0.677423 Sr\n0.313928 0.532158 0.612571 Sr\n0.698106 0.461384 0.368583 Sr\n0.191062 0.230324 0.890186 Mg\n0.051121 0.292654 0.190745 Te\n0.955726 0.682574 0.809050 Te\n0.888575 0.294552 0.671347 Te\n0.015737 0.734920 0.241205 Te\n0.504305 0.696194 0.043122 Te\n0.563904 0.304681 0.947378 Te\n0.538277 0.818563 0.477396 Te\n0.420135 0.181578 0.509714 Te\n0.983174 0.589194 0.628380 O\n0.023639 0.404318 0.370860 O\n0.500634 0.626867 0.451211 O\n0.491026 0.369017 0.516711 O\n0.794869 0.193499 0.132491 O\n0.209572 0.786456 0.892598 O\n0.667017 0.193440 0.701411 O\n0.314902 0.828550 0.307902 O\n0.442352 0.860114 0.635279 O\n0.540575 0.116859 0.374482 O\n0.012762 0.135471 0.654387 O\n0.993309 0.859485 0.402905 O\n0.456246 0.346019 0.100029 O\n0.562913 0.681341 0.865755 O\n0.589359 0.890249 0.117587 O\n0.416996 0.117373 0.888681 O\n0.974353 0.844278 0.093501 O\n0.056260 0.138998 0.001208 O\n0.159660 0.161783 0.313233 O\n0.858448 0.830945 0.730400 O\n0.729853 0.638434 0.176752 O\n0.354626 0.359196 0.802663 O\n","nsites":37,"nelements":4,"elements":["Sr","Mg","Te","O"],"chemical_system":"Mg-O-Sr-Te","density":4.809675345016567,"density_atomic":0.05573546262100283,"volume":663.8502357394494,"volume_molar":10.804863684276075,"formula_full":"Sr6 Mg1 Te8 O22","formula_reduced":"Sr6Mg(Te4O11)2","formula_anonymous":"AB6C8D22","energy":-227.33289383,"energy_per_atom":-6.144132265675675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-212.21889383,"band_gap":2.3169000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:42.905000Z","spacegroup":1},{"id":"mp-1228175","created_at":"2022-09-04T14:41:58.413027Z","structure_string":"Ba10 Li2 Mo4 N14 Cl4\n1.0\n0.000000 -6.143352 0.000000\n-11.215575 0.000000 1.100063\n-0.011652 0.000000 -11.384115\nBa Li Mo N Cl\n10 2 4 14 4\ndirect\n0.750000 0.017612 0.368576 Ba\n0.250000 0.982388 0.631424 Ba\n0.750000 0.375080 0.439010 Ba\n0.250000 0.624920 0.560990 Ba\n0.750000 0.806161 0.884188 Ba\n0.250000 0.193839 0.115812 Ba\n0.750000 0.203310 0.702283 Ba\n0.250000 0.796690 0.297717 Ba\n0.750000 0.504082 0.121479 Ba\n0.250000 0.495918 0.878521 Ba\n0.750000 0.670465 0.374551 Li\n0.250000 0.329535 0.625449 Li\n0.750000 0.824967 0.585454 Mo\n0.250000 0.175033 0.414546 Mo\n0.750000 0.527412 0.725731 Mo\n0.250000 0.472588 0.274269 Mo\n0.504494 0.441288 0.674164 N\n0.004494 0.558712 0.325836 N\n0.495506 0.558712 0.325836 N\n0.995506 0.441288 0.674164 N\n0.750000 0.680111 0.662754 N\n0.250000 0.319889 0.337246 N\n0.750000 0.951107 0.704438 N\n0.250000 0.048893 0.295562 N\n0.507431 0.831353 0.489018 N\n0.007431 0.168647 0.510982 N\n0.492569 0.168647 0.510982 N\n0.992569 0.831353 0.489018 N\n0.750000 0.561786 0.890150 N\n0.250000 0.438214 0.109850 N\n0.750000 0.794596 0.166948 Cl\n0.250000 0.205404 0.833052 Cl\n0.750000 0.211220 0.142197 Cl\n0.250000 0.788780 0.857803 Cl\n","nsites":34,"nelements":5,"elements":["Ba","Li","Mo","N","Cl"],"chemical_system":"Ba-Cl-Li-Mo-N","density":4.463939917696917,"density_atomic":0.043342015336113156,"volume":784.4582153444705,"volume_molar":13.894464097478803,"formula_full":"Ba10 Li2 Mo4 N14 Cl4","formula_reduced":"Ba5LiMo2N7Cl2","formula_anonymous":"AB2C2D5E7","energy":-237.0064975,"energy_per_atom":-6.970779338235294,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-229.4964975,"band_gap":2.3448,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0024325,"is_theoretical":true,"updated_at":"2021-11-28T01:35:28.998000Z","spacegroup":11}]}