{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=36","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=34","results":[{"id":"mp-780485","created_at":"2022-09-04T14:47:17.416936Z","structure_string":"Li4 V4 P8 H4 O32\n1.0\n7.759890 0.000000 0.000000\n-0.012775 7.991985 0.000000\n-3.621264 -0.010310 9.032998\nLi V P H O\n4 4 8 4 32\ndirect\n0.648743 0.371216 0.773595 Li\n0.850759 0.870491 0.727965 Li\n0.353646 0.632689 0.221247 Li\n0.850765 0.870803 0.225874 Li\n0.013860 0.497278 0.752940 V\n0.486207 0.997204 0.747504 V\n0.998963 0.492711 0.253012 V\n0.491946 0.011933 0.251379 V\n0.230167 0.847963 0.933050 P\n0.736031 0.653752 0.932279 P\n0.268392 0.346468 0.566263 P\n0.231697 0.848350 0.430788 P\n0.761606 0.155033 0.567954 P\n0.738406 0.656782 0.433196 P\n0.268326 0.351463 0.067570 P\n0.762056 0.155981 0.066673 P\n0.508253 0.508467 0.991509 H\n0.509783 0.506980 0.491307 H\n0.988872 0.010396 0.512115 H\n0.989242 0.010306 0.012029 H\n0.052098 0.943860 0.906057 O\n0.136255 0.332344 0.903456 O\n0.184505 0.673175 0.861322 O\n0.351904 0.942951 0.859224 O\n0.559643 0.547431 0.905184 O\n0.641368 0.174513 0.900301 O\n0.686317 0.824095 0.853724 O\n0.847494 0.551304 0.855824 O\n0.151730 0.443617 0.644076 O\n0.315545 0.172798 0.639072 O\n0.359530 0.832121 0.595787 O\n0.447902 0.441077 0.590801 O\n0.654525 0.050616 0.647451 O\n0.812399 0.325497 0.646263 O\n0.051663 0.939544 0.406029 O\n0.137950 0.330358 0.402465 O\n0.855310 0.675686 0.600147 O\n0.940139 0.050570 0.595525 O\n0.192067 0.676402 0.351498 O\n0.351960 0.947322 0.356503 O\n0.554155 0.562240 0.406063 O\n0.639017 0.173700 0.403364 O\n0.687153 0.824291 0.349832 O\n0.856403 0.556451 0.361713 O\n0.154640 0.449002 0.147975 O\n0.316173 0.175594 0.134958 O\n0.355245 0.831454 0.099315 O\n0.439054 0.458729 0.092496 O\n0.653499 0.053781 0.145186 O\n0.817201 0.328518 0.137561 O\n0.855078 0.674495 0.099130 O\n0.938214 0.047620 0.095285 O\n","nsites":52,"nelements":5,"elements":["Li","V","P","H","O"],"chemical_system":"H-Li-O-P-V","density":2.950361359004745,"density_atomic":0.09282419775770319,"volume":560.1987548088955,"volume_molar":6.4876841442997994,"formula_full":"Li4 V4 P8 H4 O32","formula_reduced":"LiVP2HO8","formula_anonymous":"ABCD2E8","energy":-388.28921311,"energy_per_atom":-7.467100252115385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-359.50521311,"band_gap":1.08,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":4.0005235,"is_theoretical":true,"updated_at":"2021-11-28T01:38:03.278000Z","spacegroup":1},{"id":"mp-675543","created_at":"2022-09-04T14:47:18.045614Z","structure_string":"Bi2 Pb1 Se4\n1.0\n13.451061 -2.122548 0.000000\n13.451061 2.122548 0.000000\n13.116128 0.000000 3.661073\nBi Pb Se\n2 1 4\ndirect\n0.427745 0.427745 0.427745 Bi\n0.572255 0.572255 0.572255 Bi\n0.000000 0.000000 0.000000 Pb\n0.132385 0.132385 0.132385 Se\n0.286917 0.286917 0.286917 Se\n0.713083 0.713083 0.713083 Se\n0.867615 0.867615 0.867615 Se\n","nsites":7,"nelements":3,"elements":["Bi","Pb","Se"],"chemical_system":"Bi-Pb-Se","density":7.47457739895918,"density_atomic":0.033484636849959816,"volume":209.05109502504283,"volume_molar":17.984787432470625,"formula_full":"Bi2 Pb1 Se4","formula_reduced":"Bi2PbSe4","formula_anonymous":"AB2C4","energy":-30.42249331,"energy_per_atom":-4.346070472857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.53449331,"band_gap":0.4549000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0055967,"is_theoretical":true,"updated_at":"2021-11-28T01:38:00.380000Z","spacegroup":166},{"id":"mp-1029073","created_at":"2022-09-04T14:47:18.929974Z","structure_string":"Te2 Mo1 W3 Se6\n1.0\n1.690831 -2.928606 0.000000\n1.690831 2.928606 0.000000\n0.000000 0.000000 38.529481\nTe Mo W Se\n2 1 3 6\ndirect\n0.000000 0.000000 0.330850 Te\n0.000000 0.000000 0.232753 Te\n0.000000 0.000000 0.093911 Mo\n0.000000 0.000000 0.469664 W\n0.333333 0.666667 0.281792 W\n0.333333 0.666667 0.657523 W\n0.000000 0.000000 0.700647 Se\n0.333333 0.666667 0.050964 Se\n0.333333 0.666667 0.426570 Se\n0.333333 0.666667 0.136875 Se\n0.333333 0.666667 0.512790 Se\n0.000000 0.000000 0.614409 Se\n","nsites":12,"nelements":4,"elements":["Te","Mo","W","Se"],"chemical_system":"Mo-Se-Te-W","density":5.989847531749432,"density_atomic":0.03144828320971732,"volume":381.5788582154487,"volume_molar":19.149346626779288,"formula_full":"Te2 Mo1 W3 Se6","formula_reduced":"Te2Mo(WSe2)3","formula_anonymous":"AB2C3D6","energy":-85.14515026999999,"energy_per_atom":-7.095429189166666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-82.31315027,"band_gap":0.5293000000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001255,"is_theoretical":true,"updated_at":"2021-11-28T01:38:05.763000Z","spacegroup":156},{"id":"mp-759391","created_at":"2022-09-04T14:47:18.938849Z","structure_string":"Co8 H84 I28 N24 O12\n1.0\n8.293016 0.000000 0.000000\n0.000000 11.400785 0.000000\n0.000000 0.000000 26.241127\nCo H I N O\n8 84 28 24 12\ndirect\n0.250000 0.769254 0.104854 Co\n0.250000 0.893226 0.187860 Co\n0.750000 0.393226 0.312140 Co\n0.750000 0.269254 0.395146 Co\n0.250000 0.730746 0.604854 Co\n0.250000 0.606774 0.687860 Co\n0.750000 0.106774 0.812140 Co\n0.750000 0.230746 0.895146 Co\n0.250000 0.783141 0.006940 H\n0.150404 0.891801 0.035760 H\n0.349596 0.891801 0.035760 H\n0.083706 0.624840 0.051257 H\n0.416294 0.624840 0.051257 H\n0.531476 0.693478 0.093570 H\n0.968524 0.693478 0.093570 H\n0.413408 0.585270 0.111817 H\n0.086592 0.585270 0.111817 H\n0.505176 0.877471 0.133974 H\n0.994824 0.877471 0.133974 H\n0.150634 0.087990 0.166732 H\n0.349366 0.087990 0.166732 H\n0.250000 0.659896 0.195924 H\n0.250000 0.104602 0.222064 H\n0.612089 0.341761 0.227504 H\n0.887911 0.341761 0.227504 H\n0.513725 0.830437 0.224260 H\n0.986275 0.830437 0.224260 H\n0.029428 0.961028 0.248956 H\n0.470572 0.961028 0.248956 H\n0.529428 0.461028 0.251044 H\n0.970572 0.461028 0.251044 H\n0.013725 0.330437 0.275740 H\n0.486275 0.330437 0.275740 H\n0.112089 0.841761 0.272496 H\n0.387911 0.841761 0.272496 H\n0.750000 0.604602 0.277936 H\n0.750000 0.159896 0.304076 H\n0.650634 0.587990 0.333268 H\n0.849366 0.587990 0.333268 H\n0.005176 0.377471 0.366026 H\n0.494824 0.377471 0.366026 H\n0.586592 0.085270 0.388183 H\n0.913408 0.085270 0.388183 H\n0.031476 0.193478 0.406430 H\n0.468524 0.193478 0.406430 H\n0.583706 0.124840 0.448743 H\n0.916294 0.124840 0.448743 H\n0.650404 0.391801 0.464240 H\n0.849596 0.391801 0.464240 H\n0.750000 0.283141 0.493060 H\n0.250000 0.716859 0.506940 H\n0.150404 0.608199 0.535760 H\n0.349596 0.608199 0.535760 H\n0.083706 0.875160 0.551257 H\n0.416294 0.875160 0.551257 H\n0.531476 0.806522 0.593570 H\n0.968524 0.806522 0.593570 H\n0.086592 0.914730 0.611817 H\n0.413408 0.914730 0.611817 H\n0.505176 0.622529 0.633974 H\n0.994824 0.622529 0.633974 H\n0.150634 0.412010 0.666732 H\n0.349366 0.412010 0.666732 H\n0.250000 0.840104 0.695924 H\n0.250000 0.395398 0.722064 H\n0.612089 0.158239 0.727504 H\n0.887911 0.158239 0.727504 H\n0.513725 0.669563 0.724260 H\n0.986275 0.669563 0.724260 H\n0.029428 0.538972 0.748956 H\n0.470572 0.538972 0.748956 H\n0.529428 0.038972 0.751044 H\n0.970572 0.038972 0.751044 H\n0.013725 0.169563 0.775740 H\n0.486275 0.169563 0.775740 H\n0.112089 0.658239 0.772496 H\n0.387911 0.658239 0.772496 H\n0.750000 0.895398 0.777936 H\n0.750000 0.340104 0.804076 H\n0.650634 0.912010 0.833268 H\n0.849366 0.912010 0.833268 H\n0.005176 0.122529 0.866026 H\n0.494824 0.122529 0.866026 H\n0.586592 0.414730 0.888183 H\n0.913408 0.414730 0.888183 H\n0.031476 0.306522 0.906430 H\n0.468524 0.306522 0.906430 H\n0.583706 0.375160 0.948743 H\n0.916294 0.375160 0.948743 H\n0.650404 0.108199 0.964240 H\n0.849596 0.108199 0.964240 H\n0.750000 0.216859 0.993060 H\n0.750000 0.679976 0.188628 I\n0.250000 0.179976 0.311372 I\n0.750000 0.820024 0.688628 I\n0.250000 0.320024 0.811372 I\n0.750000 0.881659 0.037050 I\n0.750000 0.454420 0.037645 I\n0.250000 0.256669 0.057243 I\n0.750000 0.273386 0.115405 I\n0.250000 0.387436 0.154644 I\n0.750000 0.083341 0.193565 I\n0.250000 0.583341 0.306435 I\n0.750000 0.887436 0.345356 I\n0.250000 0.773386 0.384595 I\n0.750000 0.756669 0.442757 I\n0.250000 0.954420 0.462355 I\n0.250000 0.381659 0.462950 I\n0.750000 0.618341 0.537050 I\n0.750000 0.045580 0.537645 I\n0.250000 0.243331 0.557243 I\n0.750000 0.226614 0.615405 I\n0.250000 0.112564 0.654644 I\n0.750000 0.416659 0.693565 I\n0.250000 0.916659 0.806435 I\n0.750000 0.612564 0.845356 I\n0.250000 0.726614 0.884595 I\n0.750000 0.743331 0.942757 I\n0.250000 0.545580 0.962355 I\n0.250000 0.118341 0.962950 I\n0.250000 0.838890 0.037645 N\n0.419963 0.656623 0.087908 N\n0.080037 0.656623 0.087908 N\n0.250000 0.062560 0.187034 N\n0.077963 0.881526 0.239121 N\n0.422037 0.881526 0.239121 N\n0.577963 0.381526 0.260879 N\n0.922037 0.381526 0.260879 N\n0.750000 0.562560 0.312966 N\n0.580037 0.156623 0.412091 N\n0.919963 0.156623 0.412091 N\n0.750000 0.338890 0.462355 N\n0.250000 0.661110 0.537645 N\n0.080037 0.843377 0.587908 N\n0.419963 0.843377 0.587908 N\n0.250000 0.437440 0.687034 N\n0.077963 0.618474 0.739121 N\n0.422037 0.618474 0.739121 N\n0.577963 0.118474 0.760879 N\n0.922037 0.118474 0.760879 N\n0.750000 0.937440 0.812966 N\n0.580037 0.343377 0.912092 N\n0.919963 0.343377 0.912092 N\n0.750000 0.161110 0.962355 N\n0.108405 0.895678 0.128356 O\n0.391595 0.895678 0.128356 O\n0.250000 0.730012 0.174909 O\n0.750000 0.230012 0.325091 O\n0.608405 0.395678 0.371644 O\n0.891595 0.395678 0.371644 O\n0.108405 0.604322 0.628356 O\n0.391595 0.604322 0.628356 O\n0.250000 0.769988 0.674909 O\n0.750000 0.269988 0.825091 O\n0.608405 0.104322 0.871644 O\n0.891595 0.104322 0.871644 O\n","nsites":156,"nelements":5,"elements":["Co","H","I","N","O"],"chemical_system":"Co-H-I-N-O","density":3.1039427262319865,"density_atomic":0.06287744069636361,"volume":2481.017011384529,"volume_molar":9.57758568622574,"formula_full":"Co8 H84 I28 N24 O12","formula_reduced":"Co2H21I7(N2O)3","formula_anonymous":"A2B3C6D7E21","energy":-742.37194095,"energy_per_atom":-4.758794493269231,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-701.74794095,"band_gap":0.0,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0130324,"is_theoretical":false,"updated_at":"2021-11-28T01:38:05.627000Z","spacegroup":62},{"id":"mp-17004","created_at":"2022-09-04T14:47:18.983777Z","structure_string":"U4 O4 F16\n1.0\n-5.928528 5.928528 2.933782\n5.928528 -5.928528 2.933782\n5.928528 5.928528 -2.933782\nU O F\n4 4 16\ndirect\n0.125000 0.951674 0.326674 U\n0.201674 0.875000 0.826674 U\n0.048326 0.375000 0.173326 U\n0.625000 0.798326 0.673326 U\n0.625000 0.644945 0.519945 O\n0.125000 0.105055 0.480055 O\n0.355055 0.875000 0.980055 O\n0.894945 0.375000 0.019945 O\n0.365874 0.600877 0.106451 F\n0.740578 0.634126 0.235003 F\n0.399123 0.505575 0.764997 F\n0.494425 0.259422 0.893549 F\n0.287664 0.577431 0.419627 F\n0.131963 0.712336 0.289768 F\n0.422569 0.842196 0.710232 F\n0.157804 0.868037 0.580373 F\n0.092196 0.172569 0.210232 F\n0.962336 0.881963 0.789768 F\n0.118037 0.907804 0.080373 F\n0.827431 0.037664 0.919627 F\n0.850877 0.115874 0.606451 F\n0.755575 0.149123 0.264997 F\n0.884126 0.490578 0.735003 F\n0.509422 0.244425 0.393549 F\n","nsites":24,"nelements":3,"elements":["U","O","F"],"chemical_system":"F-O-U","density":5.3145965025547355,"density_atomic":0.058187494867929394,"volume":412.4597571088738,"volume_molar":10.349544646437705,"formula_full":"U4 O4 F16","formula_reduced":"UOF4","formula_anonymous":"ABC4","energy":-181.68326355,"energy_per_atom":-7.57013598125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-171.54326355,"band_gap":1.9526,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":6e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:38:02.281000Z","spacegroup":122},{"id":"mp-1227036","created_at":"2022-09-04T14:47:19.104453Z","structure_string":"Cs4 Na4 Sn2 Ge2 F24\n1.0\n-6.679984 0.000000 0.000000\n0.000000 0.000000 -8.619011\n0.000000 -11.320648 0.000000\nCs Na Sn Ge F\n4 4 2 2 24\ndirect\n0.821934 0.495504 0.750285 Cs\n0.178066 0.004496 0.250285 Cs\n0.178066 0.495504 0.250285 Cs\n0.821934 0.004496 0.750285 Cs\n0.297062 0.250000 0.928149 Na\n0.703695 0.750000 0.071973 Na\n0.296305 0.750000 0.571973 Na\n0.702938 0.250000 0.428149 Na\n0.270235 0.750000 0.921066 Sn\n0.729765 0.750000 0.421066 Sn\n0.731662 0.250000 0.078353 Ge\n0.268338 0.250000 0.578353 Ge\n0.994866 0.250000 0.030078 F\n0.985225 0.750000 0.972519 F\n0.014775 0.750000 0.472519 F\n0.005134 0.250000 0.530078 F\n0.183611 0.250000 0.733580 F\n0.828693 0.750000 0.253870 F\n0.171307 0.750000 0.753870 F\n0.816389 0.250000 0.233580 F\n0.648002 0.250000 0.921555 F\n0.362389 0.750000 0.091263 F\n0.637611 0.750000 0.591263 F\n0.351998 0.250000 0.421555 F\n0.464778 0.250000 0.122377 F\n0.561711 0.750000 0.875675 F\n0.438289 0.750000 0.375675 F\n0.535222 0.250000 0.622377 F\n0.733407 0.461773 0.077905 F\n0.265197 0.981198 0.921630 F\n0.734803 0.518802 0.421630 F\n0.266593 0.038227 0.577905 F\n0.265197 0.518802 0.921630 F\n0.733407 0.038227 0.077905 F\n0.266593 0.461773 0.577905 F\n0.734803 0.981198 0.421630 F\n","nsites":36,"nelements":5,"elements":["Cs","Na","Sn","Ge","F"],"chemical_system":"Cs-F-Ge-Na-Sn","density":3.7253267781610595,"density_atomic":0.055232964898967035,"volume":651.7846736247409,"volume_molar":10.903164027163468,"formula_full":"Cs4 Na4 Sn2 Ge2 F24","formula_reduced":"Cs2Na2SnGeF12","formula_anonymous":"ABC2D2E12","energy":-180.73917457,"energy_per_atom":-5.020532626944444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-169.65117457,"band_gap":5.0789,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0077236,"is_theoretical":true,"updated_at":"2021-11-28T01:38:02.888000Z","spacegroup":26},{"id":"mp-16780","created_at":"2022-09-04T14:47:19.110800Z","structure_string":"K4 Ba4 Nb4 S16\n1.0\n7.074538 0.000000 0.000000\n0.000000 9.334242 0.000000\n0.000000 0.000000 12.769189\nK Ba Nb S\n4 4 4 16\ndirect\n0.250000 0.635583 0.574696 K\n0.750000 0.364417 0.425304 K\n0.250000 0.135583 0.925304 K\n0.750000 0.864417 0.074696 K\n0.750000 0.020513 0.676035 Ba\n0.750000 0.520513 0.823965 Ba\n0.250000 0.479487 0.176035 Ba\n0.250000 0.979487 0.323965 Ba\n0.250000 0.729252 0.923493 Nb\n0.750000 0.770748 0.423493 Nb\n0.750000 0.270748 0.076507 Nb\n0.250000 0.229252 0.576507 Nb\n0.250000 0.984182 0.582679 S\n0.750000 0.015818 0.417321 S\n0.250000 0.484182 0.917321 S\n0.750000 0.515818 0.082679 S\n0.490192 0.681047 0.341357 S\n0.990192 0.318953 0.658643 S\n0.009808 0.181047 0.158643 S\n0.509808 0.818953 0.841357 S\n0.509808 0.318953 0.658643 S\n0.009808 0.681047 0.341357 S\n0.990192 0.818953 0.841357 S\n0.490192 0.181047 0.158643 S\n0.750000 0.194167 0.905765 S\n0.250000 0.805833 0.094235 S\n0.750000 0.694167 0.594235 S\n0.250000 0.305833 0.405765 S\n","nsites":28,"nelements":4,"elements":["K","Ba","Nb","S"],"chemical_system":"Ba-K-Nb-S","density":3.131885827555398,"density_atomic":0.03320607743354658,"volume":843.2191383048719,"volume_molar":18.135658365706593,"formula_full":"K4 Ba4 Nb4 S16","formula_reduced":"KBaNbS4","formula_anonymous":"ABCD4","energy":-166.48582706,"energy_per_atom":-5.945922394999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-158.43782706,"band_gap":2.0733,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0015382,"is_theoretical":false,"updated_at":"2021-11-28T01:38:07.128000Z","spacegroup":62},{"id":"mp-1182631","created_at":"2022-09-04T14:47:10.875452Z","structure_string":"Cd6 S6 O40\n1.0\n9.704497 0.000000 0.000000\n0.831524 9.973564 0.000000\n0.825478 0.769456 9.944925\nCd S O\n6 6 40\ndirect\n0.751566 0.002440 0.997760 Cd\n0.249309 0.000487 0.999321 Cd\n0.499082 0.754521 0.498236 Cd\n0.999898 0.501827 0.244887 Cd\n0.498898 0.245970 0.496250 Cd\n0.999119 0.502793 0.752785 Cd\n0.749171 0.486828 0.511950 S\n0.249032 0.514252 0.485364 S\n0.476131 0.000084 0.248969 S\n0.025463 0.750830 0.997324 S\n0.526190 0.994140 0.748512 S\n0.972956 0.251463 0.005241 S\n0.860046 0.451924 0.605793 O\n0.637308 0.394090 0.545913 O\n0.135843 0.550298 0.394592 O\n0.360510 0.606761 0.449499 O\n0.692635 0.628080 0.526633 O\n0.806658 0.471551 0.371105 O\n0.305184 0.373045 0.468655 O\n0.194159 0.528101 0.627343 O\n0.576050 0.050911 0.139050 O\n0.928193 0.863310 0.946416 O\n0.425691 0.948897 0.860663 O\n0.070096 0.136354 0.050753 O\n0.528996 0.862574 0.300006 O\n0.968125 0.697541 0.132473 O\n0.472827 0.128262 0.689660 O\n0.030325 0.311159 0.872995 O\n0.338168 0.994882 0.196497 O\n0.163539 0.801145 0.008104 O\n0.663558 0.004081 0.800651 O\n0.834729 0.202543 0.991474 O\n0.460479 0.091123 0.359782 O\n0.042595 0.642827 0.903121 O\n0.543859 0.894768 0.645471 O\n0.955474 0.352841 0.106272 O\n0.867294 0.936962 0.317548 O\n0.632935 0.680771 0.057951 O\n0.129048 0.076746 0.681114 O\n0.367426 0.313473 0.924983 O\n0.856689 0.797860 0.673372 O\n0.631010 0.331833 0.198106 O\n0.144645 0.192480 0.333711 O\n0.359237 0.661470 0.809377 O\n0.796898 0.719746 0.755745 O\n0.695720 0.250074 0.272900 O\n0.198659 0.274758 0.251585 O\n0.305589 0.742764 0.726202 O\n0.978941 0.893637 0.360712 O\n0.536026 0.625213 0.120396 O\n0.013479 0.114475 0.643538 O\n0.484355 0.349674 0.890899 O\n","nsites":52,"nelements":3,"elements":["Cd","S","O"],"chemical_system":"Cd-O-S","density":2.599495146065481,"density_atomic":0.0540229657558078,"volume":962.5535968359842,"volume_molar":11.147371633058825,"formula_full":"Cd6 S6 O40","formula_reduced":"Cd3S3O20","formula_anonymous":"A3B3C20","energy":-280.66818698,"energy_per_atom":-5.397465134230769,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-274.22818698,"band_gap":1.8436,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":16.0009718,"is_theoretical":true,"updated_at":"2021-11-28T01:37:59.422000Z","spacegroup":1},{"id":"mp-23432","created_at":"2022-09-04T14:47:10.879206Z","structure_string":"Ba2 Cl2 F2\n1.0\n4.461107 0.000000 0.000000\n0.000000 4.461107 0.000000\n0.000000 0.000000 7.348872\nBa Cl F\n2 2 2\ndirect\n0.000000 0.500000 0.794420 Ba\n0.500000 0.000000 0.205580 Ba\n0.500000 0.000000 0.647075 Cl\n0.000000 0.500000 0.352925 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n","nsites":6,"nelements":3,"elements":["Ba","Cl","F"],"chemical_system":"Ba-Cl-F","density":4.354846267833492,"density_atomic":0.04102468805327437,"volume":146.25339727649953,"volume_molar":14.679309083788013,"formula_full":"Ba2 Cl2 F2","formula_reduced":"BaClF","formula_anonymous":"ABC","energy":-32.97449365,"energy_per_atom":-5.495748941666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.82249365,"band_gap":5.6113,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0005418,"is_theoretical":false,"updated_at":"2021-11-28T01:37:57.969000Z","spacegroup":129},{"id":"mp-27553","created_at":"2022-09-04T14:47:19.178348Z","structure_string":"Ta4 Sn2 O14\n1.0\n2.478357 8.365794 0.000000\n-2.478357 8.365794 0.000000\n0.000000 0.593121 5.179893\nTa Sn O\n4 2 14\ndirect\n0.390797 0.934956 0.196790 Ta\n0.065044 0.609203 0.303210 Ta\n0.934956 0.390797 0.696790 Ta\n0.609203 0.065044 0.803210 Ta\n0.227177 0.772823 0.750000 Sn\n0.772823 0.227177 0.250000 Sn\n0.685850 0.866139 0.162786 O\n0.133861 0.314150 0.337214 O\n0.314150 0.133861 0.837214 O\n0.866139 0.685850 0.662786 O\n0.313334 0.401981 0.010160 O\n0.598019 0.686666 0.489840 O\n0.380735 0.619265 0.250000 O\n0.619265 0.380735 0.750000 O\n0.930710 0.907314 0.524710 O\n0.092686 0.069290 0.975290 O\n0.069290 0.092686 0.475290 O\n0.907314 0.930710 0.024710 O\n0.401981 0.313334 0.510160 O\n0.686666 0.598019 0.989840 O\n","nsites":20,"nelements":3,"elements":["Ta","Sn","O"],"chemical_system":"O-Sn-Ta","density":9.162628270428918,"density_atomic":0.09311254124127998,"volume":214.79383693518307,"volume_molar":6.4675936020207985,"formula_full":"Ta4 Sn2 O14","formula_reduced":"Ta2SnO7","formula_anonymous":"AB2C7","energy":-180.3599268,"energy_per_atom":-9.01799634,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-170.7419268,"band_gap":1.4912,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0023047,"is_theoretical":false,"updated_at":"2021-11-28T01:37:59.634000Z","spacegroup":15},{"id":"mp-1221302","created_at":"2022-09-04T14:47:19.271210Z","structure_string":"Na2 Zr4 As3 P3 O24\n1.0\n-4.567693 -7.911476 0.000000\n9.135386 0.000000 0.000000\n0.000000 -5.274317 7.795863\nNa Zr As P O\n2 4 3 3 24\ndirect\n0.997018 0.498509 0.504472 Na\n0.002982 0.001491 0.995528 Na\n0.281325 0.640663 0.078012 Zr\n0.296140 0.148070 0.555791 Zr\n0.703860 0.351930 0.944209 Zr\n0.718675 0.859337 0.421988 Zr\n0.500000 0.039376 0.750000 As\n0.789376 0.750000 0.750000 As\n0.210624 0.460624 0.750000 As\n0.209920 0.250000 0.250000 P\n0.790080 0.540080 0.250000 P\n0.500000 0.959920 0.250000 P\n0.344379 0.784318 0.243421 O\n0.196518 0.412200 0.243421 O\n0.972261 0.560061 0.243421 O\n0.990635 0.928609 0.741132 O\n0.196842 0.268233 0.741132 O\n0.330259 0.062026 0.741132 O\n0.669741 0.231767 0.758868 O\n0.803158 0.571391 0.758868 O\n0.009365 0.437974 0.758868 O\n0.027739 0.087800 0.256579 O\n0.803482 0.715682 0.256579 O\n0.655621 0.939939 0.256579 O\n0.359686 0.866642 0.931193 O\n0.575764 0.709122 0.931193 O\n0.202165 0.493044 0.931193 O\n0.208674 0.209918 0.410888 O\n0.590356 0.380438 0.410888 O\n0.379194 0.998756 0.410888 O\n0.620806 0.119562 0.089112 O\n0.409644 0.290082 0.089112 O\n0.791326 0.501244 0.089112 O\n0.797835 0.790878 0.568807 O\n0.424236 0.633358 0.568807 O\n0.640314 0.006956 0.568807 O\n","nsites":36,"nelements":5,"elements":["Na","Zr","As","P","O"],"chemical_system":"As-Na-O-P-Zr","density":3.27883027317892,"density_atomic":0.06389308895387867,"volume":563.4412201605506,"volume_molar":9.42533982720274,"formula_full":"Na2 Zr4 As3 P3 O24","formula_reduced":"Na2Zr4As3(PO8)3","formula_anonymous":"A2B3C3D4E24","energy":-287.68548823,"energy_per_atom":-7.991263561944444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-271.19748823,"band_gap":3.8206,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0032443,"is_theoretical":true,"updated_at":"2021-11-28T01:38:06.209000Z","spacegroup":155},{"id":"mp-756182","created_at":"2022-09-04T14:47:22.079417Z","structure_string":"Rb4 H4 O4\n1.0\n4.068953 0.000000 0.000000\n0.000000 6.647329 0.000000\n0.000000 0.000000 8.072059\nRb H O\n4 4 4\ndirect\n0.750000 0.031325 0.806222 Rb\n0.250000 0.468675 0.306222 Rb\n0.750000 0.531325 0.693778 Rb\n0.250000 0.968675 0.193778 Rb\n0.250000 0.932837 0.537715 H\n0.750000 0.567163 0.037715 H\n0.250000 0.432837 0.962285 H\n0.750000 0.067163 0.462285 H\n0.750000 0.207462 0.428040 O\n0.250000 0.292538 0.928040 O\n0.750000 0.707462 0.071960 O\n0.250000 0.792538 0.571960 O\n","nsites":12,"nelements":3,"elements":["Rb","H","O"],"chemical_system":"H-O-Rb","density":3.1175500468740687,"density_atomic":0.054962574967279604,"volume":218.33038221269393,"volume_molar":10.956802448912027,"formula_full":"Rb4 H4 O4","formula_reduced":"RbHO","formula_anonymous":"ABC","energy":-54.83549176,"energy_per_atom":-4.569624313333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.087491760000006,"band_gap":3.0781,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:07.971000Z","spacegroup":62}]}