{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-chemical_system&page=10254","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-chemical_system&page=10252","results":[{"id":"mp-1182259","created_at":"2022-09-04T14:43:59.044496Z","structure_string":"Ba8 O16\n1.0\n8.258826 0.000000 -1.218291\n0.000000 7.954509 0.000000\n-0.181620 0.000000 7.081469\nBa O\n8 16\ndirect\n0.863826 0.118106 0.274584 Ba\n0.363826 0.381894 0.774584 Ba\n0.136174 0.881894 0.725416 Ba\n0.636174 0.618106 0.225416 Ba\n0.333504 0.038320 0.262419 Ba\n0.833504 0.461680 0.762419 Ba\n0.666496 0.961680 0.737581 Ba\n0.166496 0.538320 0.237581 Ba\n0.631934 0.929381 0.363643 O\n0.131934 0.570619 0.863643 O\n0.368066 0.070619 0.636357 O\n0.868066 0.429381 0.136357 O\n0.064510 0.839491 0.331778 O\n0.564510 0.660509 0.831778 O\n0.935490 0.160509 0.668222 O\n0.435490 0.339491 0.168222 O\n0.936912 0.863346 0.026100 O\n0.436912 0.636654 0.526100 O\n0.063088 0.136654 0.973900 O\n0.563088 0.363346 0.473900 O\n0.346143 0.738525 0.026332 O\n0.846143 0.761475 0.526332 O\n0.653857 0.261475 0.973668 O\n0.153858 0.238525 0.473668 O\n","nsites":24,"nelements":2,"elements":["Ba","O"],"chemical_system":"Ba-O","density":4.853481284200348,"density_atomic":0.05178480918958733,"volume":463.4563760220597,"volume_molar":11.629164718851383,"formula_full":"Ba8 O16","formula_reduced":"BaO2","formula_anonymous":"AB2","energy":-136.20221187,"energy_per_atom":-5.67509216125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-125.21021187,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0015957,"is_theoretical":false,"updated_at":"2021-11-28T01:36:06.832000Z","spacegroup":14},{"id":"mp-1244871","created_at":"2022-09-04T14:41:49.397592Z","structure_string":"Ba50 O50\n1.0\n13.634780 0.169384 0.280905\n0.160700 14.361635 0.484628\n0.304246 0.447721 13.141170\nBa O\n50 50\ndirect\n0.463486 0.401419 0.586158 Ba\n0.962630 0.886867 0.386727 Ba\n0.915460 0.054205 0.172335 Ba\n0.151563 0.068794 0.019282 Ba\n0.327964 0.202120 0.124046 Ba\n0.768289 0.040762 0.552725 Ba\n0.803546 0.625148 0.599040 Ba\n0.797002 0.745776 0.270174 Ba\n0.048402 0.650516 0.839941 Ba\n0.090385 0.029561 0.591310 Ba\n0.378582 0.605457 0.085273 Ba\n0.415872 0.053855 0.525674 Ba\n0.301041 0.841871 0.745795 Ba\n0.921313 0.284923 0.062949 Ba\n0.721567 0.409026 0.544440 Ba\n0.474838 0.325958 0.269186 Ba\n0.144712 0.389264 0.981574 Ba\n0.301837 0.768709 0.415240 Ba\n0.092490 0.311979 0.261971 Ba\n0.724354 0.233537 0.338160 Ba\n0.730993 0.402706 0.838629 Ba\n0.740934 0.941726 0.004688 Ba\n0.600855 0.990674 0.260487 Ba\n0.216330 0.540884 0.593944 Ba\n0.833056 0.638808 0.030721 Ba\n0.557501 0.908125 0.702037 Ba\n0.015435 0.907285 0.874064 Ba\n0.007739 0.584475 0.370510 Ba\n0.937416 0.277203 0.488010 Ba\n0.443733 0.050740 0.928053 Ba\n0.404245 0.866511 0.140994 Ba\n0.104965 0.777187 0.149640 Ba\n0.198117 0.022954 0.308308 Ba\n0.433873 0.334866 0.883033 Ba\n0.614321 0.701676 0.872067 Ba\n0.626964 0.198089 0.055539 Ba\n0.815369 0.839428 0.728423 Ba\n0.063746 0.762492 0.574327 Ba\n0.250182 0.267838 0.481089 Ba\n0.294118 0.586450 0.839038 Ba\n0.831267 0.457467 0.248487 Ba\n0.276662 0.534636 0.331494 Ba\n0.923114 0.151493 0.801293 Ba\n0.572530 0.567856 0.342446 Ba\n0.617814 0.462270 0.094218 Ba\n0.483957 0.636577 0.634948 Ba\n0.264425 0.143124 0.741679 Ba\n0.011171 0.390560 0.715373 Ba\n0.571287 0.813093 0.465048 Ba\n0.588898 0.181802 0.694952 Ba\n0.774178 0.788233 0.932643 O\n0.303916 0.018354 0.127659 O\n0.468637 0.857620 0.313610 O\n0.381954 0.582623 0.475388 O\n0.960381 0.296701 0.874545 O\n0.408019 0.019671 0.732013 O\n0.931337 0.703261 0.710042 O\n0.152882 0.654153 0.448845 O\n0.582675 0.165894 0.250767 O\n0.408919 0.228268 0.590826 O\n0.594015 0.357820 0.711580 O\n0.601248 0.975364 0.505954 O\n0.059184 0.957206 0.204954 O\n0.150785 0.995991 0.779859 O\n0.293699 0.481962 0.001330 O\n0.548041 0.185152 0.882143 O\n0.376829 0.485887 0.716843 O\n0.665220 0.750080 0.683340 O\n0.421914 0.817890 0.578320 O\n0.927598 0.937717 0.571201 O\n0.302862 0.188354 0.919214 O\n0.744348 0.334150 0.060578 O\n0.708622 0.008697 0.733460 O\n0.284626 0.710923 0.203190 O\n0.184989 0.705522 0.709693 O\n0.132127 0.211494 0.113840 O\n0.003313 0.419438 0.134769 O\n0.447163 0.506669 0.227121 O\n0.426651 0.727538 0.842584 O\n0.494003 0.317370 0.069705 O\n0.884277 0.446753 0.425373 O\n0.837255 0.450438 0.686332 O\n0.034858 0.202394 0.644105 O\n0.096466 0.780658 0.961767 O\n0.685474 0.548844 0.932939 O\n0.759308 0.220822 0.533945 O\n0.237933 0.091792 0.484700 O\n0.140443 0.892727 0.436478 O\n0.932626 0.045267 0.974276 O\n0.563045 0.968002 0.065356 O\n0.895796 0.719414 0.437264 O\n0.290586 0.280247 0.293370 O\n0.626639 0.572809 0.526410 O\n0.945212 0.682201 0.191801 O\n0.781912 0.933312 0.211945 O\n0.919334 0.219039 0.300558 O\n0.718005 0.603721 0.189459 O\n0.123353 0.490091 0.811820 O\n0.649672 0.398548 0.330871 O\n0.159140 0.428437 0.455302 O\n","nsites":100,"nelements":2,"elements":["Ba","O"],"chemical_system":"Ba-O","density":4.955755219975798,"density_atomic":0.038929050075019775,"volume":2568.775755054157,"volume_molar":15.469529177811413,"formula_full":"Ba50 O50","formula_reduced":"BaO","formula_anonymous":"AB","energy":-605.2743685400001,"energy_per_atom":-6.0527436854,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-570.92436854,"band_gap":1.6784,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0116246,"is_theoretical":true,"updated_at":"2021-11-28T01:35:26.456000Z","spacegroup":1},{"id":"mp-1245298","created_at":"2022-09-04T14:48:18.266019Z","structure_string":"Ba50 O50\n1.0\n14.353690 -0.341941 -0.204841\n-0.318240 13.077688 -0.379198\n-0.183808 -0.358281 13.930545\nBa O\n50 50\ndirect\n0.513322 0.360568 0.750627 Ba\n0.122524 0.674590 0.649311 Ba\n0.784816 0.117072 0.165506 Ba\n0.247176 0.674073 0.170112 Ba\n0.226914 0.979449 0.219084 Ba\n0.713236 0.063140 0.725861 Ba\n0.460000 0.644818 0.535414 Ba\n0.024085 0.989460 0.085978 Ba\n0.940982 0.484633 0.709879 Ba\n0.048383 0.978043 0.751890 Ba\n0.771039 0.776187 0.208336 Ba\n0.302763 0.169656 0.444216 Ba\n0.561202 0.853291 0.767776 Ba\n0.121044 0.488564 0.914419 Ba\n0.713847 0.327602 0.625713 Ba\n0.484569 0.119097 0.230473 Ba\n0.229205 0.157779 0.994522 Ba\n0.953448 0.969877 0.371069 Ba\n0.016221 0.257436 0.208839 Ba\n0.688082 0.897192 0.495547 Ba\n0.680097 0.610727 0.681065 Ba\n0.823808 0.985045 0.939860 Ba\n0.590059 0.899073 0.052302 Ba\n0.256423 0.364932 0.197847 Ba\n0.865014 0.769611 0.765155 Ba\n0.484379 0.059117 0.570417 Ba\n0.284524 0.027898 0.742894 Ba\n0.995376 0.581426 0.259787 Ba\n0.910659 0.131215 0.594068 Ba\n0.352879 0.896786 0.995135 Ba\n0.521424 0.606816 0.197656 Ba\n0.226727 0.570758 0.416664 Ba\n0.785178 0.252159 0.396722 Ba\n0.359892 0.456585 0.967244 Ba\n0.608614 0.617539 0.921743 Ba\n0.745899 0.449165 0.187653 Ba\n0.929872 0.757390 0.513232 Ba\n0.301358 0.848295 0.506559 Ba\n0.006154 0.432710 0.463258 Ba\n0.113941 0.786064 0.919560 Ba\n0.748152 0.558365 0.433057 Ba\n0.524548 0.338127 0.113885 Ba\n0.737326 0.351029 0.901169 Ba\n0.495230 0.381114 0.419822 Ba\n0.906103 0.608005 0.976641 Ba\n0.353154 0.697622 0.784157 Ba\n0.984284 0.227538 0.893579 Ba\n0.273085 0.441419 0.645136 Ba\n0.449327 0.848293 0.308190 Ba\n0.524271 0.125678 0.896154 Ba\n0.461151 0.017687 0.748019 O\n0.491292 0.853244 0.503363 O\n0.507570 0.650353 0.712618 O\n0.715853 0.850851 0.665309 O\n0.150319 0.157871 0.162237 O\n0.315303 0.721574 0.354803 O\n0.299250 0.037696 0.568508 O\n0.293603 0.668505 0.599727 O\n0.375764 0.027998 0.347271 O\n0.443319 0.241050 0.538837 O\n0.610401 0.504188 0.066281 O\n0.902328 0.148067 0.315216 O\n0.341648 0.833178 0.153397 O\n0.206741 0.847143 0.765985 O\n0.101919 0.630402 0.037693 O\n0.279865 0.525617 0.818883 O\n0.767168 0.686915 0.880406 O\n0.016932 0.647101 0.800563 O\n0.494303 0.776254 0.925023 O\n0.059363 0.917634 0.247287 O\n0.453741 0.052725 0.053565 O\n0.475198 0.319261 0.920677 O\n0.653779 0.991944 0.890409 O\n0.213958 0.354785 0.010698 O\n0.049321 0.634352 0.447983 O\n0.653205 0.238884 0.194129 O\n0.916189 0.414800 0.887061 O\n0.410433 0.282526 0.255057 O\n0.355703 0.525849 0.144682 O\n0.668292 0.461662 0.788954 O\n0.876410 0.321032 0.553928 O\n0.641504 0.234090 0.773759 O\n0.880950 0.117612 0.773824 O\n0.914706 0.154463 0.047240 O\n0.851648 0.616526 0.613297 O\n0.982762 0.950930 0.566107 O\n0.359806 0.473984 0.485639 O\n0.135210 0.131345 0.834002 O\n0.773390 0.933584 0.104706 O\n0.594305 0.791563 0.205914 O\n0.815058 0.812252 0.389622 O\n0.861004 0.445892 0.339863 O\n0.634915 0.467642 0.543576 O\n0.186619 0.955598 0.028061 O\n0.969165 0.888443 0.892216 O\n0.733893 0.105771 0.535515 O\n0.854330 0.604966 0.151200 O\n0.107085 0.474563 0.623370 O\n0.623058 0.505317 0.305055 O\n0.106987 0.426139 0.296260 O\n","nsites":100,"nelements":2,"elements":["Ba","O"],"chemical_system":"Ba-O","density":4.87572454319336,"density_atomic":0.038300383386349765,"volume":2610.939921704281,"volume_molar":15.72344772440656,"formula_full":"Ba50 O50","formula_reduced":"BaO","formula_anonymous":"AB","energy":-605.8244131,"energy_per_atom":-6.058244131,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-571.4744131,"band_gap":1.7226,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:47.639000Z","spacegroup":1},{"id":"mp-1182169","created_at":"2022-09-04T14:44:23.589966Z","structure_string":"Ba2 O12\n1.0\n3.171607 4.718920 0.000000\n-3.171607 4.718920 0.000000\n0.000000 0.371851 8.037776\nBa O\n2 12\ndirect\n0.227032 0.772968 0.750000 Ba\n0.772968 0.227032 0.250000 Ba\n0.789925 0.880127 0.534611 O\n0.119873 0.210075 0.965389 O\n0.210075 0.119873 0.465389 O\n0.880127 0.789925 0.034611 O\n0.661640 0.949497 0.672472 O\n0.050503 0.338360 0.827528 O\n0.338360 0.050503 0.327528 O\n0.949497 0.661640 0.172472 O\n0.605508 0.481843 0.542493 O\n0.518158 0.394492 0.957507 O\n0.394492 0.518158 0.457507 O\n0.481842 0.605508 0.042493 O\n","nsites":14,"nelements":2,"elements":["Ba","O"],"chemical_system":"Ba-O","density":3.2206943573576816,"density_atomic":0.05818890149960893,"volume":240.59570878982979,"volume_molar":10.349294461316603,"formula_full":"Ba2 O12","formula_reduced":"BaO6","formula_anonymous":"AB6","energy":-75.7886465,"energy_per_atom":-5.41347475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-73.8566465,"band_gap":0.0534,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9955851,"is_theoretical":false,"updated_at":"2021-11-28T01:36:38.503000Z","spacegroup":15},{"id":"mp-1245311","created_at":"2022-09-04T14:40:37.220952Z","structure_string":"Ba50 O50\n1.0\n13.952266 -0.387149 0.151048\n-0.407562 13.938550 -0.464359\n0.141963 -0.436385 13.628525\nBa O\n50 50\ndirect\n0.504869 0.268225 0.776141 Ba\n0.967781 0.828696 0.601817 Ba\n0.885909 0.184933 0.077911 Ba\n0.129794 0.839146 0.027994 Ba\n0.139166 0.088165 0.099641 Ba\n0.751927 0.951715 0.514350 Ba\n0.747876 0.607211 0.452825 Ba\n0.891117 0.880409 0.149298 Ba\n0.936555 0.517206 0.632312 Ba\n0.935352 0.998523 0.847056 Ba\n0.717049 0.662143 0.148273 Ba\n0.244965 0.140781 0.558663 Ba\n0.438572 0.898683 0.742446 Ba\n0.174567 0.538718 0.992509 Ba\n0.773104 0.269041 0.578391 Ba\n0.446678 0.174480 0.247013 Ba\n0.322128 0.286584 0.012195 Ba\n0.208471 0.869355 0.308091 Ba\n0.082860 0.352555 0.161247 Ba\n0.691124 0.109268 0.310692 Ba\n0.706555 0.530364 0.829387 Ba\n0.685356 0.003698 0.039382 Ba\n0.540748 0.883348 0.228419 Ba\n0.222403 0.561697 0.398781 Ba\n0.924961 0.699650 0.898660 Ba\n0.465049 0.028609 0.499099 Ba\n0.198072 0.051989 0.797007 Ba\n0.989797 0.387619 0.409667 Ba\n0.991297 0.143533 0.606908 Ba\n0.410873 0.002913 0.004816 Ba\n0.343875 0.704509 0.144260 Ba\n0.010428 0.685244 0.337334 Ba\n0.985692 0.081682 0.332846 Ba\n0.455827 0.514020 0.951984 Ba\n0.548510 0.760594 0.973713 Ba\n0.589790 0.291183 0.044969 Ba\n0.720052 0.762016 0.685132 Ba\n0.244092 0.847058 0.568754 Ba\n0.240799 0.278288 0.345083 Ba\n0.261772 0.733459 0.833099 Ba\n0.747600 0.382295 0.283170 Ba\n0.495056 0.500864 0.246893 Ba\n0.774796 0.274001 0.854242 Ba\n0.483902 0.349478 0.474360 Ba\n0.884175 0.479006 0.075784 Ba\n0.476832 0.591460 0.670991 Ba\n0.056255 0.288005 0.845273 Ba\n0.267668 0.400476 0.711394 Ba\n0.520421 0.789363 0.487094 Ba\n0.671852 0.026853 0.769454 Ba\n0.548530 0.929736 0.899697 O\n0.329660 0.007057 0.648182 O\n0.364148 0.878155 0.434994 O\n0.605239 0.653163 0.561060 O\n0.032975 0.411763 0.990409 O\n0.579350 0.909200 0.622422 O\n0.061143 0.996104 0.686116 O\n0.188280 0.686561 0.261126 O\n0.606475 0.960239 0.394804 O\n0.388011 0.186530 0.438505 O\n0.787682 0.594634 0.977530 O\n0.815802 0.782662 0.508353 O\n0.079340 0.941369 0.195786 O\n0.260740 0.913262 0.899372 O\n0.339404 0.655224 0.963797 O\n0.286064 0.426136 0.891088 O\n0.573899 0.638067 0.826008 O\n0.867279 0.662729 0.720068 O\n0.363033 0.736382 0.661442 O\n0.095540 0.827924 0.454010 O\n0.451390 0.187018 0.944591 O\n0.791899 0.105833 0.910789 O\n0.559869 0.055672 0.168383 O\n0.451819 0.396002 0.092147 O\n0.045466 0.554330 0.490509 O\n0.930905 0.411226 0.242496 O\n0.774233 0.325068 0.068766 O\n0.029135 0.186646 0.199258 O\n0.512412 0.648491 0.136267 O\n0.609138 0.381314 0.884633 O\n0.099302 0.181505 0.455511 O\n0.661782 0.200751 0.714394 O\n0.908203 0.292658 0.712878 O\n0.064954 0.135467 0.931389 O\n0.816669 0.438672 0.505547 O\n0.814062 0.933200 0.701187 O\n0.370367 0.442774 0.390326 O\n0.190015 0.235754 0.712696 O\n0.814413 0.057471 0.185675 O\n0.382959 0.876483 0.133967 O\n0.889199 0.711679 0.207412 O\n0.147836 0.419478 0.320233 O\n0.435979 0.395369 0.659797 O\n0.965004 0.871881 0.971307 O\n0.679435 0.836256 0.099628 O\n0.843152 0.123399 0.475328 O\n0.673212 0.538124 0.289098 O\n0.104933 0.674536 0.917277 O\n0.593762 0.275056 0.309080 O\n0.275472 0.201477 0.170545 O\n","nsites":100,"nelements":2,"elements":["Ba","O"],"chemical_system":"Ba-O","density":4.8126216549446,"density_atomic":0.03780468991734781,"volume":2645.1744537153845,"volume_molar":15.92961289503015,"formula_full":"Ba50 O50","formula_reduced":"BaO","formula_anonymous":"AB","energy":-608.56582748,"energy_per_atom":-6.0856582748,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-574.21582748,"band_gap":1.4539,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:05.892000Z","spacegroup":1},{"id":"mp-1246780","created_at":"2022-09-04T14:45:19.246885Z","structure_string":"Ba10 Zr4 N12\n1.0\n6.795049 -0.189886 0.190319\n-4.001641 6.387113 0.000000\n-1.819075 -1.139683 14.844233\nBa Zr N\n10 4 12\ndirect\n0.074687 0.766523 0.979069 Ba\n0.925313 0.691836 0.520931 Ba\n0.925313 0.233477 0.020931 Ba\n0.074687 0.308164 0.479069 Ba\n0.309352 0.101874 0.705989 Ba\n0.690648 0.792522 0.794011 Ba\n0.690648 0.898126 0.294011 Ba\n0.309352 0.207478 0.205989 Ba\n0.000000 0.407825 0.750000 Ba\n0.000000 0.592175 0.250000 Ba\n0.552250 0.900059 0.577294 Zr\n0.447750 0.347809 0.922706 Zr\n0.447750 0.099941 0.422706 Zr\n0.552250 0.652191 0.077294 Zr\n0.882235 0.956038 0.620595 N\n0.117765 0.073802 0.879405 N\n0.117765 0.043962 0.379405 N\n0.882235 0.926198 0.120595 N\n0.288473 0.742793 0.662776 N\n0.711527 0.454320 0.837224 N\n0.711527 0.257207 0.337224 N\n0.288473 0.545680 0.162776 N\n0.606040 0.202906 0.557678 N\n0.393960 0.596866 0.942322 N\n0.393960 0.797094 0.442322 N\n0.606040 0.403134 0.057678 N\n","nsites":26,"nelements":3,"elements":["Ba","Zr","N"],"chemical_system":"Ba-N-Zr","density":4.976643344126748,"density_atomic":0.04087725570346732,"volume":636.0505262048355,"volume_molar":14.732253074144568,"formula_full":"Ba10 Zr4 N12","formula_reduced":"Ba5Zr2N6","formula_anonymous":"A2B5C6","energy":-179.86534313,"energy_per_atom":-6.917897812692308,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-175.53334313,"band_gap":1.3033,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0025679,"is_theoretical":true,"updated_at":"2021-11-28T01:37:03.309000Z","spacegroup":15},{"id":"mp-1245936","created_at":"2022-09-04T14:44:22.625802Z","structure_string":"Ba28 Zr4 N24\n1.0\n12.493405 0.000000 0.000000\n0.000000 7.326721 0.000000\n0.000000 0.000000 15.034710\nBa Zr N\n28 4 24\ndirect\n0.005576 0.741168 0.973447 Ba\n0.494424 0.758832 0.473447 Ba\n0.505576 0.758832 0.026553 Ba\n0.994424 0.741168 0.526553 Ba\n0.994424 0.258832 0.026553 Ba\n0.505576 0.241168 0.526553 Ba\n0.494424 0.241168 0.973447 Ba\n0.005576 0.258832 0.473447 Ba\n0.269538 0.728889 0.627104 Ba\n0.230462 0.771111 0.127104 Ba\n0.769538 0.771111 0.372896 Ba\n0.730462 0.728889 0.872896 Ba\n0.730462 0.271111 0.372896 Ba\n0.769538 0.228889 0.872896 Ba\n0.230462 0.228889 0.627104 Ba\n0.269538 0.271111 0.127104 Ba\n0.279874 0.572078 0.877470 Ba\n0.220126 0.927922 0.377470 Ba\n0.779874 0.927922 0.122530 Ba\n0.720126 0.572078 0.622530 Ba\n0.720126 0.427922 0.122530 Ba\n0.779874 0.072078 0.622530 Ba\n0.220126 0.072078 0.877470 Ba\n0.279874 0.427922 0.377470 Ba\n0.000000 0.441950 0.750000 Ba\n0.500000 0.058050 0.250000 Ba\n0.000000 0.558050 0.250000 Ba\n0.500000 0.941950 0.750000 Ba\n0.000000 0.933951 0.750000 Zr\n0.500000 0.566049 0.250000 Zr\n0.000000 0.066049 0.250000 Zr\n0.500000 0.433951 0.750000 Zr\n0.132327 0.758156 0.780405 N\n0.367673 0.741844 0.280405 N\n0.632327 0.741844 0.219595 N\n0.867673 0.758156 0.719595 N\n0.867673 0.241844 0.219595 N\n0.632327 0.258156 0.719595 N\n0.367673 0.258156 0.780405 N\n0.132327 0.241844 0.280405 N\n0.164410 0.516659 0.517357 N\n0.335590 0.983341 0.017357 N\n0.664410 0.983341 0.482643 N\n0.835590 0.516659 0.982643 N\n0.835590 0.483341 0.482643 N\n0.664410 0.016659 0.982643 N\n0.335590 0.016659 0.517357 N\n0.164410 0.483341 0.017357 N\n0.481748 0.608185 0.639648 N\n0.018252 0.891815 0.139648 N\n0.981748 0.891815 0.360352 N\n0.518252 0.608185 0.860352 N\n0.518252 0.391815 0.360352 N\n0.981748 0.108185 0.860352 N\n0.018252 0.108185 0.639648 N\n0.481748 0.391815 0.139648 N\n","nsites":56,"nelements":3,"elements":["Ba","Zr","N"],"chemical_system":"Ba-N-Zr","density":5.485463498913425,"density_atomic":0.040691387495104106,"volume":1376.2125955212953,"volume_molar":14.799546367703904,"formula_full":"Ba28 Zr4 N24","formula_reduced":"Ba7ZrN6","formula_anonymous":"AB6C7","energy":-330.68280274,"energy_per_atom":-5.9050500489285715,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-322.01880274,"band_gap":1.0025,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1281721,"is_theoretical":true,"updated_at":"2021-11-28T01:36:40.913000Z","spacegroup":60},{"id":"mp-3104","created_at":"2022-09-04T14:44:40.912475Z","structure_string":"Ba2 Zr2 N4\n1.0\n4.204278 0.000000 0.000000\n0.000000 4.204278 0.000000\n0.000000 0.000000 8.486900\nBa Zr N\n2 2 4\ndirect\n0.000000 0.500000 0.152583 Ba\n0.500000 0.000000 0.847417 Ba\n0.500000 0.000000 0.412862 Zr\n0.000000 0.500000 0.587138 Zr\n0.000000 0.500000 0.824512 N\n0.500000 0.000000 0.175488 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n","nsites":8,"nelements":3,"elements":["Ba","Zr","N"],"chemical_system":"Ba-N-Zr","density":5.679937445217268,"density_atomic":0.053328338327396675,"volume":150.0140497700472,"volume_molar":11.292571546160872,"formula_full":"Ba2 Zr2 N4","formula_reduced":"BaZrN2","formula_anonymous":"ABC2","energy":-65.677377,"energy_per_atom":-8.209672125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-64.233377,"band_gap":0.9972000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001574,"is_theoretical":false,"updated_at":"2021-11-28T01:36:57.414000Z","spacegroup":129},{"id":"mp-1245594","created_at":"2022-09-04T14:44:43.251284Z","structure_string":"Ba8 Zr2 N8\n1.0\n6.941708 0.139758 -0.041317\n2.717661 6.410341 -0.057577\n1.905033 2.712182 9.522535\nBa Zr N\n8 2 8\ndirect\n0.769091 0.577787 0.162281 Ba\n0.230909 0.422213 0.837719 Ba\n0.749284 0.234633 0.968059 Ba\n0.250716 0.765367 0.031941 Ba\n0.720535 0.490650 0.564661 Ba\n0.279465 0.509350 0.435339 Ba\n0.219562 0.971608 0.616338 Ba\n0.780438 0.028392 0.383662 Ba\n0.720035 0.844034 0.757686 Zr\n0.279965 0.155966 0.242314 Zr\n0.960284 0.683373 0.624022 N\n0.039716 0.316627 0.375978 N\n0.892510 0.819800 0.921113 N\n0.107490 0.180200 0.078887 N\n0.519912 0.664216 0.812612 N\n0.480088 0.335784 0.187388 N\n0.454913 0.843171 0.372170 N\n0.545087 0.156829 0.627830 N\n","nsites":18,"nelements":3,"elements":["Ba","Zr","N"],"chemical_system":"Ba-N-Zr","density":5.489718779501123,"density_atomic":0.04271552281150759,"volume":421.39247784533234,"volume_molar":14.098248982165405,"formula_full":"Ba8 Zr2 N8","formula_reduced":"Ba4ZrN4","formula_anonymous":"AB4C4","energy":-115.72674727,"energy_per_atom":-6.4292637372222226,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-112.83874727,"band_gap":0.8917000000000002,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002629,"is_theoretical":true,"updated_at":"2021-11-28T01:36:42.045000Z","spacegroup":2},{"id":"mp-1246640","created_at":"2022-09-04T14:40:42.895570Z","structure_string":"Ba6 Zr2 N6\n1.0\n8.502032 -0.000070 0.000000\n-4.251076 7.362910 0.000000\n0.000000 0.000000 5.863715\nBa Zr N\n6 2 6\ndirect\n0.898364 0.647422 0.250000 Ba\n0.749042 0.101632 0.250000 Ba\n0.352591 0.250950 0.250000 Ba\n0.101636 0.352578 0.750000 Ba\n0.250958 0.898368 0.750000 Ba\n0.647409 0.749050 0.750000 Ba\n0.666670 0.333337 0.750000 Zr\n0.333330 0.666663 0.250000 Zr\n0.866000 0.605044 0.750000 N\n0.739033 0.134005 0.750000 N\n0.394965 0.260963 0.750000 N\n0.134000 0.394956 0.250000 N\n0.260967 0.865995 0.250000 N\n0.605035 0.739037 0.250000 N\n","nsites":14,"nelements":3,"elements":["Ba","Zr","N"],"chemical_system":"Ba-N-Zr","density":4.93300911064,"density_atomic":0.0381403803152714,"volume":367.06503407346474,"volume_molar":15.789409309032862,"formula_full":"Ba6 Zr2 N6","formula_reduced":"Ba3ZrN3","formula_anonymous":"AB3C3","energy":-89.73374556,"energy_per_atom":-6.409553254285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.56774556,"band_gap":0.0598999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9991954,"is_theoretical":true,"updated_at":"2021-11-28T01:35:09.572000Z","spacegroup":176},{"id":"mp-9307","created_at":"2022-09-04T14:44:22.910158Z","structure_string":"Ba2 Zn1 N2\n1.0\n-2.110529 2.110529 6.527481\n2.110529 -2.110529 6.527481\n2.110529 2.110529 -6.527481\nBa Zn N\n2 1 2\ndirect\n0.655391 0.655391 0.000000 Ba\n0.344609 0.344609 0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.858455 0.858455 0.000000 N\n0.141545 0.141545 0.000000 N\n","nsites":5,"nelements":3,"elements":["Ba","Zn","N"],"chemical_system":"Ba-N-Zn","density":5.255315749222537,"density_atomic":0.04299141590034018,"volume":116.30228721916637,"volume_molar":14.007774886875378,"formula_full":"Ba2 Zn1 N2","formula_reduced":"Ba2ZnN2","formula_anonymous":"AB2C2","energy":-24.60867086,"energy_per_atom":-4.921734172,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.88667086,"band_gap":0.4771000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.75e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:32.864000Z","spacegroup":139},{"id":"mp-1245788","created_at":"2022-09-04T14:48:20.127958Z","structure_string":"Ba2 Zn4 N4\n1.0\n6.233024 0.332069 -0.459021\n3.253942 5.817133 0.000000\n5.958165 -3.332831 4.606996\nBa Zn N\n2 4 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.730440 0.500000 0.634780 Zn\n0.269560 0.500000 0.365220 Zn\n0.269560 0.230440 0.865220 Zn\n0.730440 0.769560 0.134780 Zn\n0.673472 0.500000 0.163264 N\n0.326528 0.500000 0.836736 N\n0.326528 0.173472 0.336736 N\n0.673472 0.826528 0.663264 N\n","nsites":10,"nelements":3,"elements":["Ba","Zn","N"],"chemical_system":"Ba-N-Zn","density":5.376101319128463,"density_atomic":0.054659329087072356,"volume":182.95138573819654,"volume_molar":11.01758997152476,"formula_full":"Ba2 Zn4 N4","formula_reduced":"Ba(ZnN)2","formula_anonymous":"AB2C2","energy":-45.15140772000001,"energy_per_atom":-4.5151407720000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.70740771999999,"band_gap":0.5185,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":8.87e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:39:26.796000Z","spacegroup":140}]}