{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=10232","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=10230","results":[{"id":"mp-12751","created_at":"2022-09-04T14:40:39.421973Z","structure_string":"Pu2 Ni2\n1.0\n1.870364 -5.189869 0.000000\n1.870364 5.189869 0.000000\n0.000000 0.000000 3.983393\nPu Ni\n2 2\ndirect\n0.145245 0.854755 0.750000 Pu\n0.854755 0.145245 0.250000 Pu\n0.429372 0.570628 0.750000 Ni\n0.570628 0.429372 0.250000 Ni\n","nsites":4,"nelements":2,"elements":["Pu","Ni"],"chemical_system":"Ni-Pu","density":12.999192128551405,"density_atomic":0.051724262763227405,"volume":77.3331466957851,"volume_molar":11.64277737039367,"formula_full":"Pu2 Ni2","formula_reduced":"PuNi","formula_anonymous":"AB","energy":-40.63083795,"energy_per_atom":-10.1577094875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-40.63083795,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.1822883,"is_theoretical":false,"updated_at":"2021-11-28T01:35:04.559000Z","spacegroup":63},{"id":"mp-17460","created_at":"2022-09-04T14:40:39.467511Z","structure_string":"Lu10 Co8 Si28\n1.0\n7.757710 0.000000 0.000000\n0.000000 7.681619 0.000000\n0.000000 1.878351 12.098836\nLu Co Si\n10 8 28\ndirect\n0.748498 0.342383 0.634889 Lu\n0.248498 0.157617 0.365111 Lu\n0.751502 0.842383 0.634889 Lu\n0.251502 0.657617 0.365111 Lu\n0.749067 0.159978 0.365453 Lu\n0.249067 0.340022 0.634547 Lu\n0.250933 0.840022 0.634547 Lu\n0.750933 0.659978 0.365453 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.873028 0.128081 0.000411 Co\n0.626972 0.628081 0.000411 Co\n0.373028 0.371919 0.999589 Co\n0.126972 0.871919 0.999589 Co\n0.000187 0.561006 0.749767 Co\n0.500187 0.938994 0.250233 Co\n0.999813 0.438994 0.250233 Co\n0.499813 0.061006 0.749767 Co\n0.005723 0.818460 0.821364 Si\n0.999551 0.609848 0.559895 Si\n0.499551 0.890152 0.440105 Si\n0.000449 0.390152 0.440105 Si\n0.666317 0.333904 0.999894 Si\n0.166317 0.166096 0.000106 Si\n0.333683 0.666096 0.000106 Si\n0.833683 0.833904 0.999894 Si\n0.773638 0.049939 0.822111 Si\n0.273638 0.450061 0.177889 Si\n0.226362 0.950061 0.177889 Si\n0.726362 0.549939 0.822111 Si\n0.226396 0.038311 0.822090 Si\n0.726396 0.461689 0.177910 Si\n0.773604 0.961689 0.177910 Si\n0.273604 0.538311 0.822090 Si\n0.994671 0.268776 0.821729 Si\n0.494671 0.231224 0.178271 Si\n0.005329 0.731224 0.178271 Si\n0.505329 0.768776 0.821729 Si\n0.494277 0.318460 0.821364 Si\n0.994277 0.181540 0.178636 Si\n0.505723 0.681540 0.178636 Si\n0.999728 0.111014 0.560738 Si\n0.500272 0.611014 0.560738 Si\n0.000272 0.888986 0.439262 Si\n0.499728 0.388986 0.439262 Si\n0.500449 0.109848 0.559895 Si\n","nsites":46,"nelements":3,"elements":["Lu","Co","Si"],"chemical_system":"Co-Lu-Si","density":6.92674354418029,"density_atomic":0.06380106647101277,"volume":720.9910828199013,"volume_molar":9.438934320535354,"formula_full":"Lu10 Co8 Si28","formula_reduced":"Lu5(Co2Si7)2","formula_anonymous":"A4B5C14","energy":-281.77951245,"energy_per_atom":-6.125641575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-283.76751245,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0678405,"is_theoretical":false,"updated_at":"2021-11-28T01:35:03.664000Z","spacegroup":14},{"id":"mp-1227851","created_at":"2022-09-04T14:40:39.543151Z","structure_string":"Ba1 La1 Nb1 Cr1 O6\n1.0\n0.000000 4.049796 4.049796\n4.049796 0.000000 4.049796\n4.049796 4.049796 0.000000\nBa La Nb Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Cr\n0.752340 0.752340 0.247660 O\n0.247660 0.752340 0.247660 O\n0.752340 0.247660 0.247660 O\n0.247660 0.247660 0.752340 O\n0.752340 0.247660 0.752340 O\n0.247660 0.752340 0.752340 O\n","nsites":10,"nelements":5,"elements":["Ba","La","Nb","Cr","O"],"chemical_system":"Ba-Cr-La-Nb-O","density":6.464285472616185,"density_atomic":0.07527843176084907,"volume":132.8401743512518,"volume_molar":7.999822285261801,"formula_full":"Ba1 La1 Nb1 Cr1 O6","formula_reduced":"BaLaNbCrO6","formula_anonymous":"ABCDE6","energy":-86.96294436,"energy_per_atom":-8.696294435999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.84194436000001,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.999924,"is_theoretical":true,"updated_at":"2021-11-28T01:35:04.244000Z","spacegroup":216},{"id":"mp-1196671","created_at":"2022-09-04T14:40:39.562934Z","structure_string":"Li4 Zn4 Si8 H188 C68 N16\n1.0\n9.980764 0.000000 -1.873681\n0.000000 14.249683 0.000000\n0.030418 0.000000 21.664825\nLi Zn Si H C N\n4 4 8 188 68 16\ndirect\n0.275871 0.024353 0.815460 Li\n0.724129 0.524353 0.684540 Li\n0.724129 0.975647 0.184540 Li\n0.275871 0.475647 0.315460 Li\n0.248626 0.848008 0.890485 Zn\n0.751374 0.348008 0.609515 Zn\n0.751374 0.151992 0.109515 Zn\n0.248626 0.651992 0.390485 Zn\n0.064553 0.769063 0.983852 Si\n0.935447 0.269063 0.516148 Si\n0.935447 0.230937 0.016148 Si\n0.064553 0.730937 0.483852 Si\n0.325440 0.667655 0.973579 Si\n0.674560 0.167655 0.526421 Si\n0.674560 0.332345 0.026421 Si\n0.325440 0.832345 0.473579 Si\n0.178723 0.768357 0.779323 H\n0.821277 0.268357 0.720677 H\n0.821277 0.231643 0.220677 H\n0.178723 0.731643 0.279323 H\n0.302744 0.853575 0.773195 H\n0.697256 0.353575 0.726805 H\n0.697256 0.146425 0.226805 H\n0.302744 0.646425 0.273195 H\n0.348809 0.744670 0.810602 H\n0.651191 0.244670 0.689398 H\n0.651191 0.255330 0.189398 H\n0.348809 0.755330 0.310602 H\n0.274695 0.980891 0.973288 H\n0.725305 0.480891 0.526712 H\n0.725305 0.019109 0.026712 H\n0.274695 0.519109 0.473288 H\n0.361018 0.020713 0.915480 H\n0.638982 0.520713 0.584520 H\n0.638982 0.979287 0.084520 H\n0.361018 0.479287 0.415480 H\n0.182752 0.031251 0.904926 H\n0.817248 0.531251 0.595074 H\n0.817248 0.968749 0.095074 H\n0.182752 0.468749 0.404926 H\n0.911710 0.816861 0.884031 H\n0.088290 0.316861 0.615969 H\n0.088290 0.183139 0.115969 H\n0.911710 0.683139 0.384031 H\n0.848362 0.852224 0.951863 H\n0.151638 0.352224 0.548137 H\n0.151638 0.147776 0.048137 H\n0.848362 0.647776 0.451863 H\n0.978887 0.917981 0.927562 H\n0.021113 0.417981 0.572438 H\n0.021113 0.082019 0.072438 H\n0.978887 0.582019 0.427562 H\n0.028940 0.607394 0.026486 H\n0.971060 0.107394 0.473514 H\n0.971060 0.392606 0.973514 H\n0.028940 0.892606 0.526486 H\n0.878142 0.673647 0.012805 H\n0.121858 0.173647 0.487195 H\n0.121858 0.326353 0.987195 H\n0.878142 0.826353 0.512805 H\n0.937749 0.620905 0.948885 H\n0.062251 0.120905 0.551115 H\n0.062251 0.379095 0.051115 H\n0.937749 0.879095 0.448885 H\n0.154234 0.891772 0.063541 H\n0.845766 0.391772 0.436459 H\n0.845766 0.108228 0.936459 H\n0.154234 0.608228 0.563541 H\n0.997501 0.848375 0.076789 H\n0.002499 0.348375 0.423211 H\n0.002499 0.151625 0.923211 H\n0.997501 0.651625 0.576789 H\n0.146062 0.780582 0.100583 H\n0.853938 0.280582 0.399417 H\n0.853938 0.219418 0.899417 H\n0.146062 0.719418 0.600583 H\n0.524750 0.775487 0.980495 H\n0.475250 0.275487 0.519505 H\n0.475250 0.224513 0.019505 H\n0.524750 0.724513 0.480495 H\n0.571231 0.654932 0.977682 H\n0.428769 0.154932 0.522318 H\n0.428769 0.345068 0.022318 H\n0.571231 0.845068 0.477682 H\n0.494348 0.713700 0.907880 H\n0.505652 0.213700 0.592120 H\n0.505652 0.286300 0.092120 H\n0.494348 0.786300 0.407880 H\n0.277481 0.565667 0.877840 H\n0.722519 0.065667 0.622160 H\n0.722519 0.434333 0.122160 H\n0.277481 0.934333 0.377840 H\n0.374413 0.503955 0.942105 H\n0.625587 0.003955 0.557895 H\n0.625587 0.496045 0.057895 H\n0.374413 0.996045 0.442105 H\n0.199488 0.519432 0.938782 H\n0.800512 0.019432 0.561218 H\n0.800512 0.480568 0.061219 H\n0.199488 0.980568 0.438781 H\n0.261552 0.598687 0.070758 H\n0.738448 0.098687 0.429242 H\n0.738448 0.401313 0.929242 H\n0.261552 0.901313 0.570758 H\n0.434441 0.580953 0.070320 H\n0.565559 0.080953 0.429680 H\n0.565559 0.419047 0.929680 H\n0.434441 0.919047 0.570320 H\n0.376434 0.692885 0.090707 H\n0.623566 0.192885 0.409293 H\n0.623566 0.307115 0.909293 H\n0.376434 0.807115 0.590707 H\n0.994277 0.982353 0.649541 H\n0.005723 0.482353 0.850459 H\n0.005723 0.017647 0.350459 H\n0.994277 0.517647 0.149541 H\n0.172605 0.971624 0.662456 H\n0.827395 0.471624 0.837544 H\n0.827395 0.028376 0.337544 H\n0.172605 0.528376 0.162456 H\n0.077368 0.896262 0.703194 H\n0.922632 0.396262 0.796806 H\n0.922632 0.103738 0.296806 H\n0.077368 0.603738 0.203194 H\n0.975678 0.952923 0.784702 H\n0.024322 0.452923 0.715298 H\n0.024322 0.047077 0.215298 H\n0.975678 0.547077 0.284702 H\n0.985436 0.073082 0.807399 H\n0.014564 0.573082 0.692601 H\n0.014564 0.926918 0.192601 H\n0.985436 0.426918 0.307399 H\n0.886957 0.040007 0.733614 H\n0.113043 0.540007 0.766386 H\n0.113043 0.959993 0.266386 H\n0.886957 0.459993 0.233614 H\n0.180026 0.128124 0.680919 H\n0.819974 0.628124 0.819081 H\n0.819974 0.871876 0.319081 H\n0.180026 0.371876 0.180919 H\n0.011478 0.154343 0.685246 H\n0.988522 0.654343 0.814754 H\n0.988522 0.845657 0.314754 H\n0.011478 0.345657 0.185246 H\n0.071522 0.213121 0.792163 H\n0.928478 0.713121 0.707837 H\n0.928478 0.786879 0.207837 H\n0.071522 0.286879 0.292163 H\n0.159505 0.272219 0.740213 H\n0.840495 0.772219 0.759787 H\n0.840495 0.727781 0.259787 H\n0.159505 0.227781 0.240213 H\n0.194908 0.224081 0.887946 H\n0.805092 0.724081 0.612054 H\n0.805092 0.775919 0.112054 H\n0.194908 0.275919 0.387946 H\n0.372724 0.223324 0.899390 H\n0.627276 0.723324 0.600610 H\n0.627276 0.776676 0.100610 H\n0.372724 0.276676 0.399390 H\n0.281179 0.314729 0.854206 H\n0.718821 0.814729 0.645794 H\n0.718821 0.685271 0.145794 H\n0.281179 0.185271 0.354206 H\n0.371489 0.187042 0.730931 H\n0.628511 0.687042 0.769069 H\n0.628511 0.812958 0.269069 H\n0.371489 0.312958 0.230931 H\n0.431686 0.270068 0.790197 H\n0.568314 0.770068 0.709803 H\n0.568314 0.729932 0.209803 H\n0.431686 0.229932 0.290197 H\n0.533929 0.140531 0.861235 H\n0.466071 0.640531 0.638765 H\n0.466071 0.859469 0.138765 H\n0.533929 0.359469 0.361235 H\n0.601689 0.155181 0.791750 H\n0.398311 0.655181 0.708250 H\n0.398311 0.844819 0.208250 H\n0.601689 0.344819 0.291750 H\n0.682022 0.985179 0.831346 H\n0.317978 0.485179 0.668654 H\n0.317978 0.014821 0.168654 H\n0.682022 0.514821 0.331346 H\n0.573525 0.986909 0.887553 H\n0.426475 0.486909 0.612447 H\n0.426475 0.013091 0.112447 H\n0.573525 0.513091 0.387553 H\n0.553146 0.898492 0.828316 H\n0.446854 0.398492 0.671684 H\n0.446854 0.101508 0.171684 H\n0.553146 0.601508 0.328316 H\n0.465011 0.935772 0.721756 H\n0.534989 0.435772 0.778244 H\n0.534989 0.064228 0.278244 H\n0.465011 0.564228 0.221756 H\n0.424505 0.053496 0.698210 H\n0.575495 0.553496 0.801790 H\n0.575495 0.946504 0.301790 H\n0.424505 0.446504 0.198210 H\n0.595340 0.020774 0.723121 H\n0.404660 0.520774 0.776879 H\n0.404660 0.979226 0.276879 H\n0.595340 0.479226 0.223121 H\n0.271910 0.800403 0.804935 C\n0.728090 0.300403 0.695065 C\n0.728090 0.199597 0.195065 C\n0.271910 0.699597 0.304935 C\n0.268237 0.983867 0.921996 C\n0.731763 0.483867 0.578004 C\n0.731763 0.016133 0.078004 C\n0.268237 0.516133 0.421996 C\n0.939855 0.846643 0.931526 C\n0.060145 0.346643 0.568474 C\n0.060145 0.153357 0.068474 C\n0.939855 0.653357 0.431526 C\n0.969233 0.657140 0.993999 C\n0.030767 0.157140 0.506001 C\n0.030767 0.342860 0.006001 C\n0.969233 0.842860 0.493999 C\n0.093674 0.827830 0.063952 C\n0.906326 0.327830 0.436048 C\n0.906326 0.172170 0.936048 C\n0.093674 0.672170 0.563952 C\n0.494788 0.707222 0.958569 C\n0.505212 0.207222 0.541431 C\n0.505212 0.292778 0.041431 C\n0.494788 0.792778 0.458569 C\n0.290581 0.553307 0.928763 C\n0.709419 0.053307 0.571237 C\n0.709419 0.446693 0.071237 C\n0.290581 0.946693 0.428763 C\n0.351991 0.632023 0.059514 C\n0.648009 0.132023 0.440486 C\n0.648009 0.367977 0.940486 C\n0.351991 0.867977 0.559514 C\n0.084584 0.967633 0.685292 C\n0.915416 0.467633 0.814708 C\n0.915416 0.032367 0.314708 C\n0.084584 0.532367 0.185292 C\n0.980143 0.025152 0.767505 C\n0.019857 0.525152 0.732495 C\n0.019857 0.974848 0.232495 C\n0.980143 0.474848 0.267505 C\n0.108303 0.130899 0.713418 C\n0.891697 0.630899 0.786582 C\n0.891697 0.869101 0.286581 C\n0.108303 0.369101 0.213419 C\n0.150763 0.204169 0.764149 C\n0.849237 0.704169 0.735851 C\n0.849237 0.795831 0.235851 C\n0.150763 0.295831 0.264149 C\n0.281378 0.238829 0.865611 C\n0.718622 0.738829 0.634389 C\n0.718622 0.761171 0.134389 C\n0.281378 0.261171 0.365611 C\n0.396360 0.196740 0.782018 C\n0.603640 0.696740 0.717982 C\n0.603640 0.803260 0.217982 C\n0.396360 0.303260 0.282018 C\n0.511436 0.132336 0.810010 C\n0.488564 0.632336 0.689990 C\n0.488564 0.867664 0.189990 C\n0.511436 0.367664 0.310010 C\n0.578088 0.972575 0.838208 C\n0.421912 0.472575 0.661792 C\n0.421912 0.027425 0.161792 C\n0.578088 0.527425 0.338208 C\n0.491936 0.009477 0.731454 C\n0.508065 0.509477 0.768546 C\n0.508065 0.990523 0.268546 C\n0.491936 0.490523 0.231454 C\n0.206788 0.752743 0.953385 N\n0.793212 0.252743 0.546615 N\n0.793212 0.247257 0.046615 N\n0.206788 0.747257 0.453385 N\n0.274454 0.181083 0.808925 N\n0.725546 0.681083 0.691075 N\n0.725546 0.818917 0.191075 N\n0.274454 0.318917 0.308925 N\n0.098771 0.034650 0.737783 N\n0.901229 0.534650 0.762217 N\n0.901229 0.965350 0.262217 N\n0.098771 0.465350 0.237783 N\n0.481563 0.031974 0.796569 N\n0.518437 0.531974 0.703431 N\n0.518437 0.968026 0.203431 N\n0.481563 0.468026 0.296569 N\n","nsites":288,"nelements":6,"elements":["Li","Zn","Si","H","C","N"],"chemical_system":"C-H-Li-N-Si-Zn","density":0.9398518780970717,"density_atomic":0.09344452437216075,"volume":3082.0425480789513,"volume_molar":6.4446159905696225,"formula_full":"Li4 Zn4 Si8 H188 C68 N16","formula_reduced":"LiZnSi2H47C17N4","formula_anonymous":"ABC2D4E17F47","energy":-1510.98761233,"energy_per_atom":-5.246484765034722,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1505.21161233,"band_gap":2.8368,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:35:07.861000Z","spacegroup":14},{"id":"mp-554264","created_at":"2022-09-04T14:40:39.614326Z","structure_string":"Ba12 Tb8 P16 S64\n1.0\n10.435384 0.000000 0.000000\n0.000000 12.783812 0.000000\n0.000000 0.000000 19.461901\nBa Tb P S\n12 8 16 64\ndirect\n0.289560 0.107261 0.272783 Ba\n0.116566 0.250000 0.000000 Ba\n0.210440 0.607261 0.227217 Ba\n0.616566 0.250000 0.500000 Ba\n0.710440 0.607261 0.272783 Ba\n0.210440 0.892739 0.772783 Ba\n0.789560 0.392739 0.772783 Ba\n0.789560 0.107261 0.227217 Ba\n0.883434 0.750000 0.000000 Ba\n0.710440 0.892739 0.727217 Ba\n0.289560 0.392739 0.727217 Ba\n0.383434 0.750000 0.500000 Ba\n0.371590 0.612592 0.926545 Tb\n0.628410 0.387408 0.073455 Tb\n0.128410 0.387408 0.426545 Tb\n0.128410 0.112592 0.573455 Tb\n0.871590 0.612592 0.573455 Tb\n0.628410 0.112592 0.926545 Tb\n0.371590 0.887408 0.073455 Tb\n0.871590 0.887408 0.426545 Tb\n0.996055 0.139914 0.397728 P\n0.496055 0.360086 0.897728 P\n0.996055 0.360086 0.602272 P\n0.503945 0.860086 0.897728 P\n0.437093 0.048589 0.631021 P\n0.003945 0.860086 0.602272 P\n0.003945 0.639914 0.397728 P\n0.062907 0.548589 0.868979 P\n0.937093 0.048589 0.868979 P\n0.437093 0.451411 0.368979 P\n0.503945 0.639914 0.102272 P\n0.562907 0.951411 0.368979 P\n0.062907 0.951411 0.131021 P\n0.496055 0.139914 0.102272 P\n0.937093 0.451411 0.131021 P\n0.562907 0.548589 0.631021 P\n0.564001 0.730313 0.848821 S\n0.004808 0.014822 0.332894 S\n0.385686 0.605875 0.649697 S\n0.564001 0.769687 0.151179 S\n0.708283 0.886760 0.308694 S\n0.614314 0.394125 0.350303 S\n0.888456 0.099152 0.482931 S\n0.935999 0.230313 0.651179 S\n0.179689 0.331107 0.568165 S\n0.504808 0.014822 0.167106 S\n0.880467 0.414334 0.032642 S\n0.380467 0.414334 0.467358 S\n0.208283 0.886760 0.191306 S\n0.885686 0.894125 0.149697 S\n0.569184 0.388337 0.647011 S\n0.069184 0.111663 0.147011 S\n0.930816 0.888337 0.852989 S\n0.430816 0.888337 0.647011 S\n0.614314 0.105875 0.649697 S\n0.995192 0.514822 0.332894 S\n0.619533 0.914334 0.467358 S\n0.880467 0.085666 0.967358 S\n0.679689 0.168893 0.068165 S\n0.430816 0.611663 0.352989 S\n0.291717 0.386760 0.308694 S\n0.791717 0.386760 0.191306 S\n0.888456 0.400848 0.517069 S\n0.679689 0.331107 0.931835 S\n0.179689 0.168893 0.431835 S\n0.708283 0.613240 0.691306 S\n0.495192 0.514822 0.167106 S\n0.995192 0.985178 0.667106 S\n0.111544 0.599152 0.482931 S\n0.611544 0.599152 0.017069 S\n0.064001 0.769687 0.348821 S\n0.504808 0.485178 0.832894 S\n0.119533 0.585666 0.967358 S\n0.119533 0.914334 0.032642 S\n0.111544 0.900848 0.517069 S\n0.114314 0.394125 0.149697 S\n0.435999 0.230313 0.848821 S\n0.885686 0.605875 0.850303 S\n0.208283 0.613240 0.808694 S\n0.820311 0.668893 0.431835 S\n0.935999 0.269687 0.348821 S\n0.388456 0.400848 0.982931 S\n0.004808 0.485178 0.667106 S\n0.380467 0.085666 0.532642 S\n0.495192 0.985178 0.832894 S\n0.930816 0.611663 0.147011 S\n0.320311 0.668893 0.068165 S\n0.388456 0.099152 0.017069 S\n0.619533 0.585666 0.532642 S\n0.611544 0.900848 0.982931 S\n0.291717 0.113240 0.691306 S\n0.569184 0.111663 0.352989 S\n0.435999 0.269687 0.151179 S\n0.064001 0.730313 0.651179 S\n0.114314 0.105875 0.850303 S\n0.069184 0.388337 0.852989 S\n0.385686 0.894125 0.350303 S\n0.791717 0.113240 0.808694 S\n0.320311 0.831107 0.931835 S\n0.820311 0.831107 0.568165 S\n","nsites":100,"nelements":4,"elements":["Ba","Tb","P","S"],"chemical_system":"Ba-P-S-Tb","density":3.496627944321598,"density_atomic":0.03851642151841958,"volume":2596.2951919657785,"volume_molar":15.635255100529138,"formula_full":"Ba12 Tb8 P16 S64","formula_reduced":"Ba3Tb2(PS4)4","formula_anonymous":"A2B3C4D16","energy":-561.0727216500001,"energy_per_atom":-5.610727216500001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-528.88072165,"band_gap":2.3711,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0217864,"is_theoretical":false,"updated_at":"2021-11-28T01:35:04.695000Z","spacegroup":60},{"id":"mp-542289","created_at":"2022-09-04T14:40:39.619906Z","structure_string":"Hg8 N8 O24\n1.0\n8.718232 0.000000 0.000000\n0.000000 6.374415 0.000000\n0.000000 0.890178 12.255231\nHg N O\n8 8 24\ndirect\n0.338192 0.819886 0.359315 Hg\n0.838192 0.180114 0.640685 Hg\n0.953187 0.807709 0.677180 Hg\n0.453187 0.192291 0.322820 Hg\n0.974799 0.653386 0.087081 Hg\n0.474799 0.346614 0.912919 Hg\n0.992605 0.280228 0.183100 Hg\n0.492605 0.719772 0.816900 Hg\n0.836878 0.997035 0.940130 N\n0.336878 0.002965 0.059870 N\n0.868866 0.936244 0.327209 N\n0.368866 0.063756 0.672791 N\n0.601384 0.539170 0.178432 N\n0.101384 0.460830 0.821568 N\n0.621330 0.501490 0.553294 N\n0.121330 0.498510 0.446706 N\n0.294331 0.824920 0.095081 O\n0.794331 0.175080 0.904919 O\n0.793446 0.828998 0.902601 O\n0.293446 0.171002 0.097399 O\n0.936378 0.984822 0.021636 O\n0.436378 0.015178 0.978364 O\n0.846213 0.764068 0.376431 O\n0.346213 0.235932 0.623569 O\n0.282901 0.906746 0.670705 O\n0.782901 0.093254 0.329295 O\n0.996785 0.958033 0.266182 O\n0.496785 0.041967 0.733818 O\n0.650685 0.716359 0.148016 O\n0.150685 0.283641 0.851984 O\n0.623374 0.376867 0.128670 O\n0.123374 0.623133 0.871330 O\n0.522519 0.521246 0.270747 O\n0.022519 0.478754 0.729253 O\n0.626605 0.352727 0.492262 O\n0.126605 0.647273 0.507738 O\n0.534896 0.655253 0.541815 O\n0.034896 0.344747 0.458185 O\n0.716535 0.491873 0.638376 O\n0.216535 0.508127 0.361624 O\n","nsites":40,"nelements":3,"elements":["Hg","N","O"],"chemical_system":"Hg-N-O","density":5.121947394910902,"density_atomic":0.058731316160611204,"volume":681.0676588723621,"volume_molar":10.25371327203257,"formula_full":"Hg8 N8 O24","formula_reduced":"HgNO3","formula_anonymous":"ABC3","energy":-217.8390362,"energy_per_atom":-5.445975905,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-201.3510362,"band_gap":2.7863,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:02.878000Z","spacegroup":4},{"id":"mp-23137","created_at":"2022-09-04T14:40:38.882377Z","structure_string":"Ba2 Y1 Bi1 O6\n1.0\n0.000000 4.360273 4.360273\n4.360273 0.000000 4.360273\n4.360273 4.360273 0.000000\nBa Y Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Bi\n0.243966 0.756034 0.756034 O\n0.756034 0.243966 0.756034 O\n0.243966 0.756034 0.243966 O\n0.756034 0.756034 0.243966 O\n0.756034 0.243966 0.243966 O\n0.243966 0.243966 0.756034 O\n","nsites":10,"nelements":4,"elements":["Ba","Y","Bi","O"],"chemical_system":"Ba-Bi-O-Y","density":6.695812406516988,"density_atomic":0.060315503762635087,"volume":165.79485167451938,"volume_molar":9.984399340672775,"formula_full":"Ba2 Y1 Bi1 O6","formula_reduced":"Ba2YBiO6","formula_anonymous":"ABC2D6","energy":-72.0034637,"energy_per_atom":-7.20034637,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-67.8814637,"band_gap":1.8237,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:02.568000Z","spacegroup":225},{"id":"mp-1047020","created_at":"2022-09-04T14:40:38.885346Z","structure_string":"Zn4 Sb4 As4 O20\n1.0\n7.511257 0.000000 0.000000\n0.000000 7.829943 0.000000\n0.000000 0.000000 8.759807\nZn Sb As O\n4 4 4 20\ndirect\n0.116317 0.758125 0.675296 Zn\n0.383683 0.241875 0.175296 Zn\n0.883683 0.258125 0.824704 Zn\n0.616317 0.741875 0.324704 Zn\n0.271984 0.724226 0.005087 Sb\n0.228016 0.275774 0.505087 Sb\n0.728016 0.224226 0.494913 Sb\n0.771984 0.775774 0.994913 Sb\n0.449942 0.117553 0.840508 As\n0.050058 0.882447 0.340508 As\n0.550058 0.617553 0.659492 As\n0.949942 0.382447 0.159492 As\n0.445388 0.927246 0.943676 O\n0.054612 0.072754 0.443676 O\n0.554612 0.427246 0.556324 O\n0.945388 0.572754 0.056324 O\n0.430897 0.283010 0.969556 O\n0.069103 0.716990 0.469556 O\n0.569103 0.783010 0.530444 O\n0.930897 0.216990 0.030444 O\n0.657736 0.128814 0.757666 O\n0.842264 0.871186 0.257666 O\n0.342264 0.628814 0.742334 O\n0.157736 0.371186 0.242334 O\n0.285381 0.120860 0.704284 O\n0.214619 0.879140 0.204284 O\n0.714619 0.620860 0.795716 O\n0.785381 0.379140 0.295716 O\n0.075240 0.826413 0.875971 O\n0.424760 0.173587 0.375971 O\n0.924760 0.326413 0.624029 O\n0.575240 0.673587 0.124029 O\n","nsites":32,"nelements":4,"elements":["Zn","Sb","As","O"],"chemical_system":"As-O-Sb-Zn","density":4.410427231585918,"density_atomic":0.062113244933814975,"volume":515.1880252609203,"volume_molar":9.695421268711558,"formula_full":"Zn4 Sb4 As4 O20","formula_reduced":"ZnSbAsO5","formula_anonymous":"ABCD5","energy":-192.57676014,"energy_per_atom":-6.018023754375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-178.83676014,"band_gap":2.4172,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005205,"is_theoretical":true,"updated_at":"2021-11-28T01:35:03.749000Z","spacegroup":19},{"id":"mp-28660","created_at":"2022-09-04T14:40:38.890947Z","structure_string":"Ca2 Cu6 P5\n1.0\n-2.003822 2.003822 12.323019\n2.003822 -2.003822 12.323019\n2.003822 2.003822 -12.323019\nCa Cu P\n2 6 5\ndirect\n0.649060 0.649060 0.000000 Ca\n0.350939 0.350939 0.000000 Ca\n0.750000 0.250000 0.500000 Cu\n0.946228 0.446228 0.500000 Cu\n0.446228 0.946228 0.500000 Cu\n0.053772 0.553772 0.500000 Cu\n0.553772 0.053772 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.802401 0.802401 0.000000 P\n0.500000 0.500000 0.000000 P\n0.197599 0.197599 0.000000 P\n0.894253 0.894253 0.000000 P\n0.105747 0.105747 0.000000 P\n","nsites":13,"nelements":3,"elements":["Ca","Cu","P"],"chemical_system":"Ca-Cu-P","density":5.170665528117585,"density_atomic":0.06568224101012299,"volume":197.92260130095792,"volume_molar":9.168598189382521,"formula_full":"Ca2 Cu6 P5","formula_reduced":"Ca2Cu6P5","formula_anonymous":"A2B5C6","energy":-61.73605405000001,"energy_per_atom":-4.748927234615385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.73605405000001,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004185,"is_theoretical":false,"updated_at":"2021-11-28T01:35:04.935000Z","spacegroup":139},{"id":"mp-505331","created_at":"2022-09-04T14:40:38.892083Z","structure_string":"Ce2 Mn2 Si2\n1.0\n4.111819 0.000000 0.000000\n0.000000 4.111819 0.000000\n0.000000 0.000000 6.598292\nCe Mn Si\n2 2 2\ndirect\n0.500000 0.000000 0.689573 Ce\n0.000000 0.500000 0.310427 Ce\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.184882 Si\n0.000000 0.500000 0.815118 Si\n","nsites":6,"nelements":3,"elements":["Ce","Mn","Si"],"chemical_system":"Ce-Mn-Si","density":6.642875720717484,"density_atomic":0.05378383198079719,"volume":111.55768897504777,"volume_molar":11.19693509780063,"formula_full":"Ce2 Mn2 Si2","formula_reduced":"CeMnSi","formula_anonymous":"ABC","energy":-43.94358903,"energy_per_atom":-7.323931505,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.08558903,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.4112698,"is_theoretical":false,"updated_at":"2021-11-28T01:35:07.586000Z","spacegroup":129},{"id":"mp-1235437","created_at":"2022-09-04T14:40:38.909689Z","structure_string":"Li1 Fe1 Pb1 O3\n1.0\n3.858339 0.000483 -0.000040\n0.000591 5.175814 -0.000280\n-0.000040 -0.000232 3.858791\nLi Fe Pb O\n1 1 1 3\ndirect\n0.000071 0.500006 0.000052 Li\n0.500044 0.499925 0.500010 Fe\n0.999533 0.000008 0.999760 Pb\n0.500062 0.499994 0.000024 O\n0.500230 0.000047 0.500086 O\n0.000058 0.500018 0.500066 O\n","nsites":6,"nelements":4,"elements":["Li","Fe","Pb","O"],"chemical_system":"Fe-Li-O-Pb","density":6.852110306694996,"density_atomic":0.07786117571418477,"volume":77.06022860513932,"volume_molar":7.734459060965457,"formula_full":"Li1 Fe1 Pb1 O3","formula_reduced":"LiFePbO3","formula_anonymous":"ABCD3","energy":-37.23527086,"energy_per_atom":-6.205878476666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.91827086,"band_gap":0.3094000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9969788,"is_theoretical":true,"updated_at":"2021-11-28T01:35:04.093000Z","spacegroup":123},{"id":"mp-1235386","created_at":"2022-09-04T14:40:38.929624Z","structure_string":"Li1 Yb4 Ru4 O14\n1.0\n6.296138 -0.028020 3.589609\n2.072461 5.924789 3.589195\n-0.039403 -0.028291 7.247483\nLi Yb Ru O\n1 4 4 14\ndirect\n0.743831 0.747973 0.743892 Li\n0.483568 0.011101 0.483507 Yb\n0.010372 0.486255 0.481788 Yb\n0.481796 0.486197 0.010379 Yb\n0.502060 0.501023 0.502052 Yb\n0.002294 0.496716 0.002299 Ru\n0.496056 0.003006 0.002898 Ru\n0.002910 0.003002 0.496041 Ru\n0.000899 0.001455 0.000880 Ru\n0.637268 0.636142 0.637292 O\n0.376587 0.378592 0.376596 O\n0.319391 0.928663 0.934037 O\n0.063781 0.677079 0.676843 O\n0.933169 0.317063 0.933189 O\n0.934028 0.928642 0.319423 O\n0.324601 0.325503 0.929248 O\n0.328940 0.923184 0.328956 O\n0.929300 0.325456 0.324604 O\n0.676869 0.677055 0.063804 O\n0.070444 0.073983 0.678045 O\n0.678037 0.074020 0.070483 O\n0.672294 0.068948 0.672251 O\n0.072244 0.678943 0.072234 O\n","nsites":23,"nelements":4,"elements":["Li","Yb","Ru","O"],"chemical_system":"Li-O-Ru-Yb","density":8.102118085425424,"density_atomic":0.0845443245079044,"volume":272.0466469378395,"volume_molar":7.1230573962856205,"formula_full":"Li1 Yb4 Ru4 O14","formula_reduced":"LiYb4(Ru2O7)2","formula_anonymous":"AB4C4D14","energy":-167.21954704,"energy_per_atom":-7.2704150886956525,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-157.60154704,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9609224,"is_theoretical":true,"updated_at":"2021-11-28T01:35:05.729000Z","spacegroup":160}]}