{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=78","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=76","results":[{"id":"mp-1226281","created_at":"2022-09-04T14:48:01.104916Z","structure_string":"Cr1 Ag1 P2 Se6\n1.0\n5.526118 3.190627 0.000000\n-5.526118 3.190627 0.000000\n0.000000 2.054924 7.057522\nCr Ag P Se\n1 1 2 6\ndirect\n0.333657 0.666343 0.000000 Cr\n0.666857 0.333143 0.000000 Ag\n0.050499 0.051059 0.842717 P\n0.948941 0.949501 0.157283 P\n0.120616 0.434788 0.758445 Se\n0.391967 0.035043 0.758228 Se\n0.964957 0.608033 0.241772 Se\n0.565212 0.879384 0.241555 Se\n0.720597 0.763304 0.759104 Se\n0.236696 0.279403 0.240896 Se\n","nsites":10,"nelements":4,"elements":["Cr","Ag","P","Se"],"chemical_system":"Ag-Cr-P-Se","density":4.641011583473892,"density_atomic":0.040181077021499347,"volume":248.87336879121943,"volume_molar":14.987504582761145,"formula_full":"Cr1 Ag1 P2 Se6","formula_reduced":"CrAg(PSe3)2","formula_anonymous":"ABC2D6","energy":-49.5063641,"energy_per_atom":-4.9506364099999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.6743641,"band_gap":0.6964000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.0017706,"is_theoretical":true,"updated_at":"2021-11-28T01:38:29.746000Z","spacegroup":5},{"id":"mp-1103284","created_at":"2022-09-04T14:48:01.153467Z","structure_string":"Rb8 Bi1 O3\n1.0\n7.457421 0.000000 0.000000\n0.000000 7.457421 0.000000\n0.000000 0.000000 7.457421\nRb Bi O\n8 1 3\ndirect\n0.269309 0.269309 0.269309 Rb\n0.730691 0.730691 0.269309 Rb\n0.730691 0.269309 0.730691 Rb\n0.269309 0.730691 0.730691 Rb\n0.269309 0.269309 0.730691 Rb\n0.730691 0.730691 0.730691 Rb\n0.730691 0.269309 0.269309 Rb\n0.269309 0.730691 0.269309 Rb\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n","nsites":12,"nelements":3,"elements":["Rb","Bi","O"],"chemical_system":"Bi-O-Rb","density":3.7665518682620847,"density_atomic":0.028934452027779424,"volume":414.73050840842,"volume_molar":20.813045825848906,"formula_full":"Rb8 Bi1 O3","formula_reduced":"Rb8BiO3","formula_anonymous":"AB3C8","energy":-35.61259672,"energy_per_atom":-2.9677163933333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.55159672,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9988152,"is_theoretical":true,"updated_at":"2021-11-28T01:38:32.181000Z","spacegroup":221},{"id":"mp-773751","created_at":"2022-09-04T14:48:01.157356Z","structure_string":"Fe6 O4 F8\n1.0\n9.477822 0.000000 0.000000\n0.000000 4.757761 0.000000\n0.000000 0.098823 4.788128\nFe O F\n6 4 8\ndirect\n0.174469 0.975120 0.989127 Fe\n0.825531 0.975120 0.989127 Fe\n0.500000 0.982239 0.032355 Fe\n0.000000 0.520409 0.529800 Fe\n0.323222 0.531339 0.491752 Fe\n0.676778 0.531339 0.491752 Fe\n0.656489 0.803743 0.201696 O\n0.343511 0.803743 0.201696 O\n0.166470 0.681812 0.686776 O\n0.833530 0.681812 0.686776 O\n0.000000 0.786432 0.203140 F\n0.500000 0.697244 0.697015 F\n0.164975 0.302176 0.303411 F\n0.835025 0.302176 0.303411 F\n0.500000 0.310626 0.311352 F\n0.000000 0.194768 0.798084 F\n0.350264 0.209988 0.791136 F\n0.649736 0.209988 0.791136 F\n","nsites":18,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.238058873081826,"density_atomic":0.08336727060690162,"volume":215.91207039600332,"volume_molar":7.223627109487561,"formula_full":"Fe6 O4 F8","formula_reduced":"Fe3(OF2)2","formula_anonymous":"A2B3C4","energy":-125.31138844,"energy_per_atom":-6.961743802222222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-105.33138844,"band_gap":1.2595,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":27.9998895,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.015000Z","spacegroup":6},{"id":"mp-1212753","created_at":"2022-09-04T14:47:58.399642Z","structure_string":"Fe2 Ni3 H4 Se6 O20\n1.0\n6.534495 0.000000 0.000000\n1.884257 7.847454 0.000000\n1.804568 0.314675 8.755225\nFe Ni H Se O\n2 3 4 6 20\ndirect\n0.135334 0.397320 0.118828 Fe\n0.864666 0.602680 0.881172 Fe\n0.309378 0.675146 0.265438 Ni\n0.690622 0.324854 0.734562 Ni\n0.500000 0.000000 0.000000 Ni\n0.129625 0.634563 0.557580 H\n0.870375 0.365437 0.442420 H\n0.314155 0.466095 0.535468 H\n0.685845 0.533905 0.464532 H\n0.667862 0.288872 0.129468 Se\n0.332138 0.711128 0.870532 Se\n0.236353 0.073959 0.369018 Se\n0.763647 0.926041 0.630982 Se\n0.203116 0.213770 0.775232 Se\n0.796884 0.786230 0.224768 Se\n0.247946 0.570192 0.482193 O\n0.752054 0.429808 0.517807 O\n0.400618 0.310647 0.682444 O\n0.599382 0.689353 0.317556 O\n0.233056 0.202378 0.969508 O\n0.766944 0.797622 0.030492 O\n0.022945 0.619574 0.232790 O\n0.977055 0.380426 0.767210 O\n0.459046 0.055297 0.222815 O\n0.540954 0.944703 0.777185 O\n0.058862 0.246510 0.295671 O\n0.941138 0.753490 0.704329 O\n0.133259 0.905230 0.348200 O\n0.866741 0.094770 0.651800 O\n0.329878 0.799154 0.039673 O\n0.670122 0.200846 0.960327 O\n0.830687 0.438942 0.070903 O\n0.169313 0.561058 0.929097 O\n0.415632 0.430681 0.163478 O\n0.584368 0.569319 0.836522 O\n","nsites":35,"nelements":5,"elements":["Fe","Ni","H","Se","O"],"chemical_system":"Fe-H-Ni-O-Se","density":4.015048475119342,"density_atomic":0.07795786275291969,"volume":448.9604866532744,"volume_molar":7.724866418011771,"formula_full":"Fe2 Ni3 H4 Se6 O20","formula_reduced":"Fe2Ni3H4(Se3O10)2","formula_anonymous":"A2B3C4D6E20","energy":-214.62108827,"energy_per_atom":-6.132031093428571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-188.74608827,"band_gap":2.0918,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9999621,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.330000Z","spacegroup":2},{"id":"mp-14002","created_at":"2022-09-04T14:48:01.040616Z","structure_string":"Ba32 Ge8 As32\n1.0\n13.570064 0.000000 0.000000\n0.000000 13.570064 0.000000\n0.000000 0.000000 13.570064\nBa Ge As\n32 8 32\ndirect\n0.143374 0.143374 0.143374 Ba\n0.356626 0.643374 0.356626 Ba\n0.643374 0.356626 0.356626 Ba\n0.356626 0.356626 0.643374 Ba\n0.143374 0.856626 0.856626 Ba\n0.856626 0.856626 0.143374 Ba\n0.856626 0.143374 0.856626 Ba\n0.643374 0.643374 0.643374 Ba\n0.902743 0.868894 0.643403 Ba\n0.902743 0.131106 0.356597 Ba\n0.868894 0.643403 0.902743 Ba\n0.131106 0.643403 0.097257 Ba\n0.643403 0.902743 0.868894 Ba\n0.356597 0.097257 0.868894 Ba\n0.597257 0.856597 0.368894 Ba\n0.597257 0.143403 0.631106 Ba\n0.402743 0.856597 0.631106 Ba\n0.143403 0.631106 0.597257 Ba\n0.631106 0.402743 0.856597 Ba\n0.631106 0.597257 0.143403 Ba\n0.856597 0.368894 0.597257 Ba\n0.368894 0.597257 0.856597 Ba\n0.856597 0.631106 0.402743 Ba\n0.143403 0.368894 0.402743 Ba\n0.368894 0.402743 0.143403 Ba\n0.356597 0.902743 0.131106 Ba\n0.643403 0.097257 0.131106 Ba\n0.868894 0.356597 0.097257 Ba\n0.131106 0.356597 0.902743 Ba\n0.097257 0.131106 0.643403 Ba\n0.097257 0.868894 0.356597 Ba\n0.402743 0.143403 0.368894 Ba\n0.000000 0.000000 0.000000 Ge\n0.750000 0.000000 0.500000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.250000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.605486 0.850917 0.115040 As\n0.649083 0.105486 0.384960 As\n0.894514 0.615040 0.649083 As\n0.105486 0.615040 0.350917 As\n0.615040 0.649083 0.894514 As\n0.384960 0.350917 0.894514 As\n0.850917 0.884960 0.394514 As\n0.850917 0.115040 0.605486 As\n0.149083 0.884960 0.605486 As\n0.393242 0.393242 0.393242 As\n0.605486 0.149083 0.884960 As\n0.649083 0.894514 0.615040 As\n0.884960 0.394514 0.850917 As\n0.394514 0.850917 0.884960 As\n0.884960 0.605486 0.149083 As\n0.115040 0.394514 0.149083 As\n0.394514 0.149083 0.115040 As\n0.384960 0.649083 0.105486 As\n0.615040 0.350917 0.105486 As\n0.894514 0.384960 0.350917 As\n0.105486 0.384960 0.649083 As\n0.350917 0.105486 0.615040 As\n0.350917 0.894514 0.384960 As\n0.149083 0.115040 0.394514 As\n0.106758 0.893242 0.106758 As\n0.106758 0.106758 0.893242 As\n0.893242 0.106758 0.106758 As\n0.606758 0.606758 0.393242 As\n0.393242 0.606758 0.606758 As\n0.606758 0.393242 0.606758 As\n0.893242 0.893242 0.893242 As\n0.115040 0.605486 0.850917 As\n","nsites":72,"nelements":3,"elements":["Ba","Ge","As"],"chemical_system":"As-Ba-Ge","density":4.899503510116261,"density_atomic":0.028812889169509744,"volume":2498.881648987549,"volume_molar":20.90085698997768,"formula_full":"Ba32 Ge8 As32","formula_reduced":"Ba4GeAs4","formula_anonymous":"AB4C4","energy":-316.79270099,"energy_per_atom":-4.399898624861112,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-316.79270099,"band_gap":0.8233999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0087937,"is_theoretical":false,"updated_at":"2021-11-28T01:38:28.576000Z","spacegroup":218},{"id":"mp-1363225","created_at":"2022-09-04T14:48:01.137318Z","structure_string":"Mg8 W16 O32\n1.0\n3.244896 5.424180 0.000000\n-3.244896 5.424180 0.000000\n0.000000 3.543125 20.704967\nMg W O\n8 16 32\ndirect\n0.636295 0.636295 0.029780 Mg\n0.112722 0.112722 0.126665 Mg\n0.910214 0.910214 0.280972 Mg\n0.389770 0.389770 0.374505 Mg\n0.620641 0.620641 0.623047 Mg\n0.517130 0.517130 0.495092 Mg\n0.868404 0.868404 0.876738 Mg\n0.747805 0.747805 0.748677 Mg\n0.613917 0.113113 0.123232 W\n0.253368 0.253368 0.251431 W\n0.113113 0.613917 0.123232 W\n0.141367 0.141367 0.543223 W\n0.897194 0.396581 0.379035 W\n0.594787 0.594787 0.223898 W\n0.387999 0.387999 0.812214 W\n0.396581 0.897194 0.379035 W\n0.128680 0.622142 0.618809 W\n0.890339 0.890339 0.471413 W\n0.622142 0.128680 0.618809 W\n0.870789 0.367559 0.877727 W\n0.367559 0.870789 0.877727 W\n0.103767 0.103767 0.685675 W\n0.982304 0.982304 0.008617 W\n0.341533 0.341533 0.958947 W\n0.281006 0.817280 0.064694 O\n0.928645 0.928645 0.180255 O\n0.817280 0.281006 0.064694 O\n0.801466 0.801466 0.064751 O\n0.425520 0.425520 0.177486 O\n0.551211 0.099873 0.312676 O\n0.404437 0.956418 0.187426 O\n0.211014 0.211014 0.433262 O\n0.099873 0.551211 0.312676 O\n0.294982 0.294982 0.069371 O\n0.078986 0.078986 0.319993 O\n0.956418 0.404437 0.187426 O\n0.779102 0.345804 0.558576 O\n0.703087 0.703087 0.436980 O\n0.684449 0.226898 0.433446 O\n0.439104 0.439104 0.669891 O\n0.345804 0.779102 0.558576 O\n0.581796 0.581796 0.324099 O\n0.329775 0.329775 0.553154 O\n0.226898 0.684449 0.433446 O\n0.917912 0.917912 0.682723 O\n0.026755 0.577443 0.813416 O\n0.918967 0.466436 0.682969 O\n0.688145 0.688145 0.932772 O\n0.577443 0.026755 0.813416 O\n0.801686 0.801686 0.563908 O\n0.575070 0.575070 0.813932 O\n0.466436 0.918967 0.682969 O\n0.149947 0.149947 0.945906 O\n0.159158 0.720681 0.944050 O\n0.048474 0.048474 0.828503 O\n0.720681 0.159158 0.944050 O\n","nsites":56,"nelements":3,"elements":["Mg","W","O"],"chemical_system":"Mg-O-W","density":8.310897796655448,"density_atomic":0.07683314554877813,"volume":728.8521067310456,"volume_molar":7.8379463927801805,"formula_full":"Mg8 W16 O32","formula_reduced":"Mg(WO2)2","formula_anonymous":"AB2C4","energy":-477.86783455000005,"energy_per_atom":-8.533354188392858,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-384.87583455,"band_gap":0.8148,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":43.9999394,"is_theoretical":true,"updated_at":"2021-11-28T01:38:26.975000Z","spacegroup":8},{"id":"mp-1225588","created_at":"2022-09-04T14:48:01.188923Z","structure_string":"Dy1 Er1 C4\n1.0\n-3.637856 0.000000 0.000000\n0.000000 3.637856 0.000000\n0.000000 0.000000 -6.185685\nDy Er C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.394669 C\n0.500000 0.500000 0.894334 C\n0.500000 0.500000 0.105666 C\n0.000000 0.000000 0.605331 C\n","nsites":6,"nelements":3,"elements":["Dy","Er","C"],"chemical_system":"C-Dy-Er","density":7.663626171468205,"density_atomic":0.07329467813951714,"volume":81.86133225906173,"volume_molar":8.216341094419974,"formula_full":"Dy1 Er1 C4","formula_reduced":"DyErC4","formula_anonymous":"ABC4","energy":-47.25823062,"energy_per_atom":-7.8763717699999996,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-47.25823062,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0023302,"is_theoretical":true,"updated_at":"2021-11-28T01:38:25.316000Z","spacegroup":123},{"id":"mp-1041866","created_at":"2022-09-04T14:48:01.312539Z","structure_string":"Mg8 V8 Si16 O48\n1.0\n5.277288 0.000000 0.000000\n0.000000 8.953282 0.000000\n0.000000 0.000000 18.685969\nMg V Si O\n8 8 16 48\ndirect\n0.628005 0.152760 0.376106 Mg\n0.371995 0.847240 0.623894 Mg\n0.628005 0.652760 0.123894 Mg\n0.128005 0.847240 0.123894 Mg\n0.871995 0.152760 0.876106 Mg\n0.371995 0.347240 0.876106 Mg\n0.128005 0.347240 0.376106 Mg\n0.871995 0.652760 0.623894 Mg\n0.357007 0.977818 0.877824 V\n0.642993 0.022182 0.122176 V\n0.857007 0.022182 0.622176 V\n0.142993 0.977818 0.377824 V\n0.357007 0.477818 0.622176 V\n0.642993 0.522182 0.377824 V\n0.857007 0.522182 0.877824 V\n0.142993 0.477818 0.122176 V\n0.552344 0.658207 0.768923 Si\n0.701103 0.837594 0.475504 Si\n0.798897 0.837594 0.975504 Si\n0.947656 0.158207 0.231077 Si\n0.052344 0.341793 0.731077 Si\n0.447656 0.841793 0.268923 Si\n0.201103 0.662406 0.475504 Si\n0.701103 0.337594 0.024496 Si\n0.798897 0.337594 0.524496 Si\n0.947656 0.658207 0.268923 Si\n0.447656 0.341793 0.231077 Si\n0.552344 0.158207 0.731077 Si\n0.298897 0.162406 0.524496 Si\n0.052344 0.841793 0.768923 Si\n0.298897 0.662406 0.975504 Si\n0.201103 0.162406 0.024496 Si\n0.961602 0.499928 0.308967 O\n0.292297 0.012186 0.063491 O\n0.038398 0.500072 0.691033 O\n0.704333 0.335794 0.936996 O\n0.204333 0.164206 0.936996 O\n0.901673 0.201313 0.052170 O\n0.959841 0.659832 0.181962 O\n0.040159 0.840168 0.681962 O\n0.704333 0.835794 0.563004 O\n0.959841 0.159832 0.318038 O\n0.461602 0.500072 0.191033 O\n0.795667 0.335794 0.436996 O\n0.707703 0.987814 0.936509 O\n0.459841 0.840168 0.181962 O\n0.538398 0.999928 0.691033 O\n0.292297 0.512186 0.436509 O\n0.461602 0.000072 0.308967 O\n0.166951 0.776954 0.299587 O\n0.333049 0.776954 0.799587 O\n0.598327 0.701313 0.947830 O\n0.795667 0.835794 0.063004 O\n0.540159 0.659832 0.681962 O\n0.792297 0.487814 0.063491 O\n0.166951 0.276954 0.200413 O\n0.295667 0.164206 0.436996 O\n0.540159 0.159832 0.818038 O\n0.707703 0.487814 0.563491 O\n0.204333 0.664206 0.563004 O\n0.207703 0.512186 0.936509 O\n0.666951 0.723046 0.299587 O\n0.038398 0.000072 0.808967 O\n0.833049 0.723046 0.799587 O\n0.833049 0.223046 0.700413 O\n0.792297 0.987814 0.436509 O\n0.295667 0.664206 0.063004 O\n0.207703 0.012186 0.563491 O\n0.333049 0.276954 0.700413 O\n0.098327 0.798687 0.947830 O\n0.401673 0.798687 0.447830 O\n0.666951 0.223046 0.200413 O\n0.401673 0.298687 0.052170 O\n0.598327 0.201313 0.552170 O\n0.098327 0.298687 0.552170 O\n0.459841 0.340168 0.318038 O\n0.538398 0.499928 0.808967 O\n0.901673 0.701313 0.447830 O\n0.040159 0.340168 0.818038 O\n0.961602 0.999928 0.191033 O\n","nsites":80,"nelements":4,"elements":["Mg","V","Si","O"],"chemical_system":"Mg-O-Si-V","density":3.4217431551616646,"density_atomic":0.09061107932308068,"volume":882.8942398396329,"volume_molar":6.646141735634337,"formula_full":"Mg8 V8 Si16 O48","formula_reduced":"MgV(SiO3)2","formula_anonymous":"ABC2D6","energy":-650.8353070200001,"energy_per_atom":-8.13544133775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-604.25930702,"band_gap":2.3313,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":23.9997566,"is_theoretical":true,"updated_at":"2021-11-28T01:38:27.054000Z","spacegroup":61},{"id":"mp-1209753","created_at":"2022-09-04T14:48:01.332142Z","structure_string":"Rb2 Mn1 Bi2\n1.0\n3.741152 0.000000 0.000000\n0.000000 3.741152 0.000000\n0.000000 0.000000 16.935912\nRb Mn Bi\n2 1 2\ndirect\n0.500000 0.500000 0.635579 Rb\n0.500000 0.500000 0.364421 Rb\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.157190 Bi\n0.500000 0.500000 0.842810 Bi\n","nsites":5,"nelements":3,"elements":["Rb","Mn","Bi"],"chemical_system":"Bi-Mn-Rb","density":4.510285251026137,"density_atomic":0.021093600124809875,"volume":237.03872124318406,"volume_molar":28.549610897937132,"formula_full":"Rb2 Mn1 Bi2","formula_reduced":"Rb2MnBi2","formula_anonymous":"AB2C2","energy":-16.27812455,"energy_per_atom":-3.2556249100000003,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.27812455,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.5056074,"is_theoretical":true,"updated_at":"2021-11-28T01:38:29.470000Z","spacegroup":123},{"id":"mp-1214899","created_at":"2022-09-04T14:47:58.411616Z","structure_string":"Al2 I6 N10\n1.0\n3.780585 4.376778 0.000000\n-3.780585 4.376778 0.000000\n0.000000 0.000000 7.989579\nAl I N\n2 6 10\ndirect\n0.230290 0.230290 0.250000 Al\n0.769710 0.769710 0.750000 Al\n0.783236 0.783236 0.250000 I\n0.216764 0.216764 0.750000 I\n0.270027 0.729973 0.000000 I\n0.729973 0.270027 0.000000 I\n0.729973 0.270027 0.500000 I\n0.270027 0.729973 0.500000 I\n0.565973 0.143656 0.250000 N\n0.434027 0.856344 0.750000 N\n0.143656 0.565973 0.250000 N\n0.856344 0.434027 0.750000 N\n0.012049 0.012049 0.250000 N\n0.987951 0.987951 0.750000 N\n0.212030 0.212030 0.006920 N\n0.787970 0.787970 0.993080 N\n0.787970 0.787970 0.506920 N\n0.212030 0.212030 0.493080 N\n","nsites":18,"nelements":3,"elements":["Al","I","N"],"chemical_system":"Al-I-N","density":6.000573788827599,"density_atomic":0.06807773349886458,"volume":264.4036320671606,"volume_molar":8.845977165353839,"formula_full":"Al2 I6 N10","formula_reduced":"AlI3N5","formula_anonymous":"AB3C5","energy":-78.09825654,"energy_per_atom":-4.33879203,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-72.21425654,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016032,"is_theoretical":true,"updated_at":"2021-11-28T01:38:23.100000Z","spacegroup":63},{"id":"mp-769047","created_at":"2022-09-04T14:48:01.030218Z","structure_string":"Na8 Bi4 As2 C8 O32\n1.0\n0.000000 7.372374 7.760553\n7.226700 0.000000 7.760553\n7.226700 7.372374 0.000000\nNa Bi As C O\n8 4 2 8 32\ndirect\n0.954308 0.545692 0.954308 Na\n0.955665 0.544335 0.544335 Na\n0.705665 0.294335 0.294335 Na\n0.704308 0.295692 0.704308 Na\n0.545692 0.954308 0.545692 Na\n0.544335 0.955665 0.955665 Na\n0.294335 0.705665 0.705665 Na\n0.295692 0.704308 0.295692 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 As\n0.895692 0.283223 0.913476 C\n0.966777 0.354308 0.342391 C\n0.913476 0.907609 0.895692 C\n0.907609 0.913476 0.283223 C\n0.342391 0.336524 0.966777 C\n0.336524 0.342391 0.354308 C\n0.283223 0.895692 0.907609 C\n0.354308 0.966777 0.336524 C\n0.006233 0.291220 0.925687 O\n0.558201 0.558588 0.299464 O\n0.774228 0.271815 0.033480 O\n0.978185 0.475772 0.329523 O\n0.033480 0.920477 0.774228 O\n0.961221 0.343448 0.224307 O\n0.299464 0.583747 0.558201 O\n0.558588 0.558201 0.583747 O\n0.471024 0.224307 0.343448 O\n0.920477 0.033480 0.271815 O\n0.958780 0.243767 0.473139 O\n0.583747 0.299464 0.558588 O\n0.925687 0.776861 0.006233 O\n0.776861 0.925687 0.291220 O\n0.906552 0.288779 0.778976 O\n0.224307 0.471024 0.961221 O\n0.025693 0.778976 0.288779 O\n0.343448 0.961221 0.471024 O\n0.473139 0.324313 0.958780 O\n0.324313 0.473139 0.243767 O\n0.666253 0.950536 0.691412 O\n0.291220 0.006233 0.776861 O\n0.329523 0.216520 0.978185 O\n0.778976 0.025693 0.906552 O\n0.691412 0.691799 0.666253 O\n0.950536 0.666253 0.691799 O\n0.288779 0.906552 0.025693 O\n0.216520 0.329523 0.475772 O\n0.271815 0.774228 0.920477 O\n0.475772 0.978185 0.216520 O\n0.691799 0.691412 0.950536 O\n0.243767 0.958780 0.324313 O\n","nsites":54,"nelements":5,"elements":["Na","Bi","As","C","O"],"chemical_system":"As-Bi-C-Na-O","density":3.5698467850664266,"density_atomic":0.06530158306753328,"volume":826.9324794799314,"volume_molar":9.222044056377701,"formula_full":"Na8 Bi4 As2 C8 O32","formula_reduced":"Na4Bi2As(CO4)4","formula_anonymous":"AB2C4D4E16","energy":-364.93232969,"energy_per_atom":-6.758006105370371,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-342.94832969,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.8791923,"is_theoretical":true,"updated_at":"2021-11-28T01:38:31.051000Z","spacegroup":70},{"id":"mp-18723","created_at":"2022-09-04T14:48:01.678482Z","structure_string":"Ba1 V2 Ni2 O8\n1.0\n-2.680698 4.324248 -0.000038\n-2.147397 -4.324274 1.604587\n2.208850 4.362361 6.646340\nBa V Ni O\n1 2 2 8\ndirect\n0.000001 0.999999 0.999998 Ba\n0.574175 0.425824 0.277474 V\n0.425819 0.574178 0.722529 V\n0.169430 0.830572 0.491723 Ni\n0.830568 0.169433 0.508282 Ni\n0.647542 0.352458 0.057382 O\n0.352462 0.647538 0.942611 O\n0.563305 0.122146 0.344564 O\n0.214271 0.436695 0.344565 O\n0.877853 0.785722 0.344567 O\n0.436696 0.877842 0.655436 O\n0.785715 0.563304 0.655436 O\n0.122163 0.214290 0.655432 O\n","nsites":13,"nelements":4,"elements":["Ba","V","Ni","O"],"chemical_system":"Ba-Ni-O-V","density":4.65531709915737,"density_atomic":0.07520856168121533,"volume":172.85266077953702,"volume_molar":8.007254261191564,"formula_full":"Ba1 V2 Ni2 O8","formula_reduced":"BaV2(NiO4)2","formula_anonymous":"AB2C2D8","energy":-100.76265054,"energy_per_atom":-7.7509731184615385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-86.78465054,"band_gap":0.0161999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:27.777000Z","spacegroup":148}]}