{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=10217","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=10215","results":[{"id":"mp-773016","created_at":"2022-09-04T14:46:59.545819Z","structure_string":"Lu4 P8 O26\n1.0\n3.354106 5.957461 0.000000\n-3.354106 5.957461 0.000000\n0.000000 3.613484 12.334873\nLu P O\n4 8 26\ndirect\n0.694667 0.699704 0.447837 Lu\n0.699704 0.694667 0.947837 Lu\n0.300296 0.305333 0.052163 Lu\n0.305333 0.300296 0.552163 Lu\n0.836997 0.138354 0.367361 P\n0.760111 0.773419 0.159876 P\n0.861646 0.163003 0.132639 P\n0.226581 0.239889 0.340124 P\n0.773419 0.760111 0.659876 P\n0.138354 0.836997 0.867361 P\n0.239889 0.226581 0.840124 P\n0.163003 0.861646 0.632639 P\n0.670467 0.316705 0.442673 O\n0.877246 0.895458 0.397156 O\n0.899893 0.907305 0.152854 O\n0.895458 0.877246 0.897156 O\n0.925109 0.572964 0.094299 O\n0.907305 0.899893 0.652854 O\n0.693498 0.704896 0.278140 O\n0.427036 0.074891 0.405701 O\n0.316705 0.670467 0.942673 O\n0.560474 0.927476 0.093037 O\n0.295104 0.306502 0.221860 O\n0.927476 0.560474 0.593037 O\n0.751774 0.248226 0.250000 O\n0.072524 0.439526 0.406963 O\n0.704896 0.693498 0.778140 O\n0.439526 0.072524 0.906963 O\n0.683295 0.329533 0.057327 O\n0.572964 0.925109 0.594299 O\n0.306502 0.295104 0.721860 O\n0.092695 0.100107 0.347146 O\n0.074891 0.427036 0.905701 O\n0.104542 0.122754 0.102844 O\n0.100107 0.092695 0.847146 O\n0.248226 0.751774 0.750000 O\n0.122754 0.104542 0.602844 O\n0.329533 0.683295 0.557327 O\n","nsites":38,"nelements":3,"elements":["Lu","P","O"],"chemical_system":"Lu-O-P","density":4.59353420811939,"density_atomic":0.0770869614110158,"volume":492.9497713289003,"volume_molar":7.812139238295921,"formula_full":"Lu4 P8 O26","formula_reduced":"Lu2P4O13","formula_anonymous":"A2B4C13","energy":-308.94654474000004,"energy_per_atom":-8.130172230000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-291.08454474,"band_gap":5.1988,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:46.713000Z","spacegroup":15},{"id":"mp-971720","created_at":"2022-09-04T14:46:59.546759Z","structure_string":"Zn1 Ga3\n1.0\n4.161218 0.000000 0.000000\n0.000000 4.161218 0.000000\n0.000000 0.000000 4.161218\nZn Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n","nsites":4,"nelements":2,"elements":["Zn","Ga"],"chemical_system":"Ga-Zn","density":6.327809985998714,"density_atomic":0.05551349700469352,"volume":72.05454917858644,"volume_molar":10.848065938794747,"formula_full":"Zn1 Ga3","formula_reduced":"ZnGa3","formula_anonymous":"AB3","energy":-10.1999355,"energy_per_atom":-2.549983875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.1999355,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0039976,"is_theoretical":true,"updated_at":"2021-11-28T01:37:45.547000Z","spacegroup":221},{"id":"mp-779065","created_at":"2022-09-04T14:46:59.548037Z","structure_string":"Li4 Mn4 Co2 O12\n1.0\n-3.587267 -4.044994 -2.604185\n5.960090 -2.761200 0.054281\n0.027025 -3.105716 5.171977\nLi Mn Co O\n4 4 2 12\ndirect\n0.833278 0.333269 0.166700 Li\n0.833249 0.333213 0.666710 Li\n0.484877 0.988872 0.489441 Li\n0.181743 0.677743 0.843903 Li\n0.999338 0.999877 0.498687 Mn\n0.667368 0.666802 0.834626 Mn\n0.008387 0.999769 0.999198 Mn\n0.658312 0.666934 0.334126 Mn\n0.333335 0.333366 0.166653 Co\n0.333330 0.333352 0.666654 Co\n0.571887 0.352393 0.411244 O\n0.094796 0.314313 0.922058 O\n0.581116 0.359371 0.913339 O\n0.085551 0.307296 0.420020 O\n0.905996 0.686345 0.054853 O\n0.760680 0.980330 0.278500 O\n0.884696 0.678887 0.593035 O\n0.782001 0.987775 0.740307 O\n0.450726 0.652417 0.070881 O\n0.215968 0.014309 0.262428 O\n0.428581 0.649222 0.615040 O\n0.238116 0.017478 0.718269 O\n","nsites":22,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.144520997051022,"density_atomic":0.09851449919362698,"volume":223.31738150299816,"volume_molar":6.112948661662161,"formula_full":"Li4 Mn4 Co2 O12","formula_reduced":"Li2Mn2CoO6","formula_anonymous":"AB2C2D6","energy":-159.33134235,"energy_per_atom":-7.242333743181818,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.13934235,"band_gap":0.5897000000000001,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":5.9994925,"is_theoretical":true,"updated_at":"2021-11-28T01:37:41.691000Z","spacegroup":2},{"id":"mp-1227969","created_at":"2022-09-04T14:46:59.548962Z","structure_string":"Ca12 Mn8 Sb4 O36\n1.0\n5.579020 0.000000 0.000000\n0.041871 7.683307 0.000000\n0.514588 0.053977 16.453705\nCa Mn Sb O\n12 8 4 36\ndirect\n0.554497 0.745518 0.821517 Ca\n0.554318 0.731791 0.494852 Ca\n0.552776 0.744172 0.168283 Ca\n0.447224 0.255828 0.831717 Ca\n0.445682 0.268209 0.505148 Ca\n0.445503 0.254482 0.178483 Ca\n0.038356 0.734500 0.666868 Ca\n0.047748 0.734613 0.335150 Ca\n0.038195 0.749098 0.998323 Ca\n0.961805 0.250902 0.001677 Ca\n0.952252 0.265387 0.664850 Ca\n0.961644 0.265500 0.333132 Ca\n0.999767 0.499830 0.829932 Mn\n0.000000 0.500000 0.500000 Mn\n0.000233 0.500170 0.170068 Mn\n0.997025 0.001839 0.831276 Mn\n0.000000 0.000000 0.500000 Mn\n0.002975 0.998161 0.168724 Mn\n0.496813 0.500955 0.664511 Mn\n0.503187 0.499045 0.335489 Mn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.494118 0.997787 0.661804 Sb\n0.505882 0.002213 0.338196 Sb\n0.782354 0.536066 0.734921 O\n0.796856 0.539968 0.405495 O\n0.785505 0.549849 0.065281 O\n0.213619 0.051125 0.937958 O\n0.192426 0.045858 0.598896 O\n0.219363 0.050921 0.274661 O\n0.214495 0.450151 0.934719 O\n0.203144 0.460032 0.594505 O\n0.217646 0.463934 0.265079 O\n0.780637 0.949079 0.725339 O\n0.807574 0.954142 0.401104 O\n0.786381 0.948875 0.062042 O\n0.464812 0.749470 0.962664 O\n0.461345 0.745392 0.633429 O\n0.480020 0.748370 0.309710 O\n0.519980 0.251630 0.690290 O\n0.538655 0.254608 0.366571 O\n0.535188 0.250530 0.037336 O\n0.967319 0.749093 0.858362 O\n0.969504 0.752501 0.527515 O\n0.969916 0.749096 0.196606 O\n0.030084 0.250904 0.803394 O\n0.030496 0.247499 0.472485 O\n0.032681 0.250907 0.141638 O\n0.290269 0.542578 0.762727 O\n0.289729 0.540022 0.431071 O\n0.291484 0.552133 0.098047 O\n0.700989 0.051245 0.898930 O\n0.696299 0.046028 0.560054 O\n0.707095 0.043931 0.236834 O\n0.708516 0.447867 0.901953 O\n0.710271 0.459978 0.568929 O\n0.709731 0.457422 0.237273 O\n0.292905 0.956069 0.763166 O\n0.303701 0.953972 0.439946 O\n0.299011 0.948755 0.101070 O\n","nsites":60,"nelements":4,"elements":["Ca","Mn","Sb","O"],"chemical_system":"Ca-Mn-O-Sb","density":4.669844949769471,"density_atomic":0.08507098062761459,"volume":705.2933862681208,"volume_molar":7.078960082006124,"formula_full":"Ca12 Mn8 Sb4 O36","formula_reduced":"Ca3Mn2SbO9","formula_anonymous":"AB2C3D9","energy":-445.69253083,"energy_per_atom":-7.428208847166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-407.61653083,"band_gap":0.1004,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":28.0020626,"is_theoretical":true,"updated_at":"2021-11-28T01:37:51.626000Z","spacegroup":2},{"id":"mp-32736","created_at":"2022-09-04T14:46:59.556361Z","structure_string":"Er16 Se24\n1.0\n-4.318147 4.318147 12.949656\n4.318147 -4.318147 12.949656\n4.318147 4.318147 -12.949656\nEr Se\n16 24\ndirect\n0.576660 0.470606 0.625763 Er\n0.166656 0.166656 0.000000 Er\n0.875000 0.508173 0.133173 Er\n0.173340 0.299102 0.393945 Er\n0.583344 0.083344 0.500000 Er\n0.905157 0.779394 0.606055 Er\n0.375000 0.741827 0.866827 Er\n0.220606 0.826660 0.125763 Er\n0.491827 0.625000 0.366827 Er\n0.916656 0.416656 0.500000 Er\n0.258173 0.125000 0.633173 Er\n0.700898 0.094843 0.874237 Er\n0.833344 0.833344 0.000000 Er\n0.529394 0.155157 0.106055 Er\n0.844843 0.950898 0.374237 Er\n0.049102 0.423340 0.893945 Er\n0.075279 0.828053 0.614026 Se\n0.864533 0.249646 0.745072 Se\n0.504574 0.119460 0.254928 Se\n0.885467 0.130540 0.885114 Se\n0.245426 0.000354 0.114886 Se\n0.214027 0.461254 0.385974 Se\n0.535973 0.421947 0.747227 Se\n0.403617 0.159904 0.598468 Se\n0.194851 0.596383 0.756288 Se\n0.674721 0.788746 0.252773 Se\n0.840096 0.438563 0.243712 Se\n0.211254 0.464027 0.885974 Se\n0.578053 0.325279 0.114026 Se\n0.561437 0.805149 0.401532 Se\n0.869460 0.754574 0.754928 Se\n0.750354 0.495426 0.614886 Se\n0.538746 0.924721 0.752773 Se\n0.999646 0.114533 0.245072 Se\n0.555149 0.811437 0.901532 Se\n0.171947 0.785973 0.247227 Se\n0.909904 0.653617 0.098468 Se\n0.880540 0.135467 0.385114 Se\n0.188563 0.090096 0.743712 Se\n0.346383 0.444851 0.256288 Se\n","nsites":40,"nelements":2,"elements":["Er","Se"],"chemical_system":"Er-Se","density":7.858953731605672,"density_atomic":0.04141397556030304,"volume":965.8575265674713,"volume_molar":14.541324947736882,"formula_full":"Er16 Se24","formula_reduced":"Er2Se3","formula_anonymous":"A2B3","energy":-240.27266105,"energy_per_atom":-6.006816526250001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-228.94466105,"band_gap":1.6222000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0036713,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.809000Z","spacegroup":122},{"id":"mp-1226513","created_at":"2022-09-04T14:46:59.557809Z","structure_string":"Ce1 Ga3 Pd1\n1.0\n4.311327 0.000000 0.000000\n0.000000 4.311327 0.000000\n2.155663 2.155663 5.300371\nCe Ga Pd\n1 3 1\ndirect\n0.983507 0.983507 0.032986 Ce\n0.746544 0.246544 0.506912 Ga\n0.246544 0.746544 0.506912 Ga\n0.396749 0.396749 0.206502 Ga\n0.626656 0.626656 0.746689 Pd\n","nsites":5,"nelements":3,"elements":["Ce","Ga","Pd"],"chemical_system":"Ce-Ga-Pd","density":7.680768828928758,"density_atomic":0.050750673186396866,"volume":98.52086063244955,"volume_molar":11.866129810499077,"formula_full":"Ce1 Ga3 Pd1","formula_reduced":"CeGa3Pd","formula_anonymous":"ABC3","energy":-23.56305531,"energy_per_atom":-4.712611062,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.56305531,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.3887965,"is_theoretical":true,"updated_at":"2021-11-28T01:37:42.070000Z","spacegroup":107},{"id":"mp-23121","created_at":"2022-09-04T14:46:59.562439Z","structure_string":"Sr10 P6 Cl2 O24\n1.0\n5.035998 -8.722605 0.000000\n5.035998 8.722605 0.000000\n0.000000 0.000000 7.220869\nSr P Cl O\n10 6 2 24\ndirect\n0.666667 0.333333 0.501946 Sr\n0.666667 0.333333 0.998054 Sr\n0.999466 0.253834 0.250000 Sr\n0.745632 0.999466 0.750000 Sr\n0.253834 0.254368 0.750000 Sr\n0.746166 0.745632 0.250000 Sr\n0.254368 0.000534 0.250000 Sr\n0.000534 0.746166 0.750000 Sr\n0.333333 0.666667 0.001946 Sr\n0.333333 0.666667 0.498054 Sr\n0.408203 0.374358 0.250000 P\n0.033845 0.408203 0.750000 P\n0.374358 0.966155 0.750000 P\n0.591797 0.625642 0.750000 P\n0.625642 0.033845 0.250000 P\n0.966155 0.591797 0.250000 P\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.343360 0.485731 0.250000 O\n0.857629 0.343360 0.750000 O\n0.485731 0.142371 0.750000 O\n0.514269 0.857629 0.250000 O\n0.142371 0.656640 0.250000 O\n0.656640 0.514269 0.750000 O\n0.587687 0.465073 0.250000 O\n0.122613 0.587687 0.750000 O\n0.465073 0.877387 0.750000 O\n0.534927 0.122613 0.250000 O\n0.877387 0.412313 0.250000 O\n0.412313 0.534927 0.750000 O\n0.355681 0.269309 0.075702 O\n0.086372 0.355681 0.575702 O\n0.269309 0.913628 0.575702 O\n0.730691 0.086372 0.075702 O\n0.913628 0.644319 0.075702 O\n0.644319 0.730691 0.575702 O\n0.644319 0.730691 0.924298 O\n0.913628 0.644319 0.424298 O\n0.730691 0.086372 0.424298 O\n0.269309 0.913628 0.924298 O\n0.086372 0.355681 0.924298 O\n0.355681 0.269309 0.424298 O\n","nsites":42,"nelements":4,"elements":["Sr","P","Cl","O"],"chemical_system":"Cl-O-P-Sr","density":3.9706775046463902,"density_atomic":0.06620611035058169,"volume":634.3825332374474,"volume_molar":9.09604978771735,"formula_full":"Sr10 P6 Cl2 O24","formula_reduced":"Sr5P3ClO12","formula_anonymous":"AB3C5D12","energy":-311.74730417,"energy_per_atom":-7.422554861190476,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-294.03130417,"band_gap":5.15,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.003581,"is_theoretical":false,"updated_at":"2021-11-28T01:37:46.104000Z","spacegroup":176},{"id":"mp-691111","created_at":"2022-09-04T14:46:59.602756Z","structure_string":"Fe12 Co6 O24\n1.0\n3.000579 5.169528 0.000000\n-3.000579 5.169528 0.000000\n0.000000 0.000398 14.644712\nFe Co O\n12 6 24\ndirect\n0.829149 0.504801 0.789668 Fe\n0.333330 0.501433 0.668232 Fe\n0.499766 0.163104 0.456222 Fe\n0.332371 0.001206 0.666895 Fe\n0.498567 0.666670 0.331768 Fe\n0.170296 0.831738 0.122878 Fe\n0.998794 0.667629 0.333105 Fe\n0.836896 0.500234 0.543778 Fe\n0.668138 0.833516 0.999416 Fe\n0.495199 0.170851 0.210332 Fe\n0.166484 0.331862 0.000584 Fe\n0.168262 0.829704 0.877122 Fe\n0.502756 0.167179 0.834837 Co\n0.164209 0.835791 0.500000 Co\n0.998336 0.167922 0.333100 Co\n0.832078 0.001664 0.666900 Co\n0.832821 0.497244 0.165163 Co\n0.667921 0.332079 0.000000 Co\n0.657441 0.331664 0.747006 O\n0.644575 0.853021 0.744899 O\n0.488262 0.169478 0.590436 O\n0.184053 0.319181 0.743868 O\n0.480841 0.682467 0.590278 O\n0.329520 0.987495 0.413580 O\n0.179971 0.829286 0.744398 O\n0.019956 0.150933 0.588778 O\n0.317533 0.519159 0.409722 O\n0.170714 0.820029 0.255602 O\n0.012505 0.670480 0.586420 O\n0.849067 0.980044 0.411222 O\n0.146979 0.355425 0.255101 O\n0.994978 0.659912 0.077279 O\n0.680819 0.815947 0.256132 O\n0.830522 0.511738 0.409564 O\n0.002282 0.177399 0.080155 O\n0.833120 0.498597 0.924044 O\n0.668336 0.342559 0.252994 O\n0.515927 0.666872 0.079608 O\n0.822601 0.997718 0.919845 O\n0.501403 0.166880 0.075956 O\n0.333128 0.484073 0.920392 O\n0.340088 0.005022 0.922721 O\n","nsites":42,"nelements":3,"elements":["Fe","Co","O"],"chemical_system":"Co-Fe-O","density":5.145173941744069,"density_atomic":0.09244480313777045,"volume":454.32516025165216,"volume_molar":6.51430968058335,"formula_full":"Fe12 Co6 O24","formula_reduced":"Fe2CoO4","formula_anonymous":"AB2C4","energy":-326.6309771,"energy_per_atom":-7.776928026190476,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-273.2429771,"band_gap":0.8372999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":78.0000003,"is_theoretical":true,"updated_at":"2021-11-28T01:37:47.248000Z","spacegroup":5},{"id":"mp-557371","created_at":"2022-09-04T14:46:59.607081Z","structure_string":"Ca4 Bi8 B8 O28\n1.0\n5.562870 0.000000 0.000000\n0.000000 8.983689 0.000000\n0.000000 0.000000 12.765170\nCa Bi B O\n4 8 8 28\ndirect\n0.553926 0.825733 0.750000 Ca\n0.946074 0.325733 0.750000 Ca\n0.053926 0.674267 0.250000 Ca\n0.446074 0.174267 0.250000 Ca\n0.066442 0.667616 0.908354 Bi\n0.566442 0.832384 0.408354 Bi\n0.933558 0.332384 0.408354 Bi\n0.433558 0.167616 0.591646 Bi\n0.566442 0.832384 0.091646 Bi\n0.066442 0.667616 0.591646 Bi\n0.433558 0.167616 0.908354 Bi\n0.933558 0.332384 0.091646 Bi\n0.484963 0.476206 0.879911 B\n0.515037 0.523794 0.120089 B\n0.015037 0.976206 0.879911 B\n0.515037 0.523794 0.379911 B\n0.484963 0.476206 0.620089 B\n0.015037 0.976206 0.620089 B\n0.984963 0.023794 0.120089 B\n0.984963 0.023794 0.379911 B\n0.770096 0.107484 0.378711 O\n0.229904 0.892516 0.621289 O\n0.270096 0.392516 0.621289 O\n0.804157 0.898170 0.889238 O\n0.035934 0.372617 0.250000 O\n0.229904 0.892516 0.878711 O\n0.695843 0.398170 0.610762 O\n0.729904 0.607484 0.121289 O\n0.037038 0.128552 0.624573 O\n0.962962 0.871448 0.124573 O\n0.537038 0.371448 0.124573 O\n0.462962 0.628552 0.875427 O\n0.195843 0.101830 0.110762 O\n0.695843 0.398170 0.889238 O\n0.462962 0.628552 0.624573 O\n0.535934 0.127383 0.750000 O\n0.195843 0.101830 0.389238 O\n0.304157 0.601830 0.389238 O\n0.729904 0.607484 0.378711 O\n0.464066 0.872617 0.250000 O\n0.964066 0.627383 0.750000 O\n0.770096 0.107484 0.121289 O\n0.537038 0.371448 0.375427 O\n0.304157 0.601830 0.110762 O\n0.804157 0.898170 0.610762 O\n0.962962 0.871448 0.375427 O\n0.270096 0.392516 0.878711 O\n0.037038 0.128552 0.875427 O\n","nsites":48,"nelements":4,"elements":["Ca","Bi","B","O"],"chemical_system":"B-Bi-Ca-O","density":6.16025343383586,"density_atomic":0.0752421184355651,"volume":637.9405710261286,"volume_molar":8.003683156737758,"formula_full":"Ca4 Bi8 B8 O28","formula_reduced":"CaBi2B2O7","formula_anonymous":"AB2C2D7","energy":-351.65271969,"energy_per_atom":-7.326098326875001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-332.41671969,"band_gap":3.2729,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0016761,"is_theoretical":true,"updated_at":"2021-11-28T01:37:41.429000Z","spacegroup":62},{"id":"mp-1235003","created_at":"2022-09-04T14:46:59.607535Z","structure_string":"Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.406670 0.210215 -0.245564\n0.365036 9.021549 -1.300173\n-0.365036 0.106387 9.114137\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250249 0.837491 0.604054 Ba\n0.749751 0.604054 0.837491 Ba\n0.250249 0.395946 0.162509 Ba\n0.880280 0.147096 0.852904 Ba\n0.119720 0.852904 0.147096 Ba\n0.749751 0.162509 0.395946 Ba\n0.500000 -0.000000 -0.000000 Mg\n0.312512 0.285679 0.714321 Sc\n0.687488 0.714321 0.285679 Sc\n0.267578 0.480081 0.519919 C\n0.732422 0.519919 0.480081 C\n0.217852 0.573235 0.426765 O\n0.706264 0.662823 0.522532 O\n0.293736 0.522532 0.662823 O\n0.293736 0.337177 0.477468 O\n0.782148 0.426765 0.573235 O\n0.706264 0.477468 0.337177 O\n0.500000 0.163234 0.163234 F\n0.306607 0.125463 0.874537 F\n0.693393 0.874537 0.125463 F\n0.500000 0.836766 0.836766 F\n0.555653 0.127661 0.639814 F\n0.444347 0.639814 0.127661 F\n0.087086 0.396629 0.875752 F\n0.555653 0.360186 0.872339 F\n0.087086 0.124248 0.603371 F\n0.912914 0.875752 0.396629 F\n1.000000 0.847525 0.847525 F\n0.000000 0.152475 0.152475 F\n0.912914 0.603371 0.124248 F\n0.444347 0.872339 0.360186 F\n","nsites":31,"nelements":6,"elements":["Ba","Mg","Sc","C","O","F"],"chemical_system":"Ba-C-F-Mg-O-Sc","density":4.1783398429852046,"density_atomic":0.058907584118910956,"volume":526.2480283934806,"volume_molar":10.223031295671023,"formula_full":"Ba6 Mg1 Sc2 C2 O6 F14","formula_reduced":"Ba6MgSc2C2(O3F7)2","formula_anonymous":"AB2C2D6E6F14","energy":-207.73223163,"energy_per_atom":-6.70103973,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-197.14223163,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9999908,"is_theoretical":true,"updated_at":"2021-11-28T01:37:46.077000Z","spacegroup":12},{"id":"mp-17009","created_at":"2022-09-04T14:46:59.607727Z","structure_string":"Ba6 Te4 O18\n1.0\n2.977332 -5.156890 0.000000\n2.977332 5.156890 0.000000\n0.000000 0.000000 14.627472\nBa Te O\n6 4 18\ndirect\n0.333333 0.666667 0.440244 Ba\n0.666667 0.333333 0.940244 Ba\n0.666667 0.333333 0.559756 Ba\n0.333333 0.666667 0.059756 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.349848 Te\n0.000000 0.000000 0.849848 Te\n0.000000 0.000000 0.650152 Te\n0.000000 0.000000 0.150152 Te\n0.836292 0.163708 0.408117 O\n0.836292 0.672584 0.408117 O\n0.327416 0.163708 0.408117 O\n0.672584 0.836292 0.908117 O\n0.163708 0.327416 0.591883 O\n0.163708 0.836292 0.908117 O\n0.163708 0.327416 0.908117 O\n0.836292 0.163708 0.091883 O\n0.327416 0.163708 0.091883 O\n0.672584 0.836292 0.591883 O\n0.143031 0.286062 0.250000 O\n0.856969 0.143031 0.750000 O\n0.286062 0.143031 0.750000 O\n0.713938 0.856969 0.250000 O\n0.143031 0.856969 0.250000 O\n0.856969 0.713938 0.750000 O\n0.836292 0.672584 0.091883 O\n0.163708 0.836292 0.591883 O\n","nsites":28,"nelements":3,"elements":["Ba","Te","O"],"chemical_system":"Ba-O-Te","density":5.9976285863225,"density_atomic":0.062336674105732466,"volume":449.1737873680548,"volume_molar":9.660670618688343,"formula_full":"Ba6 Te4 O18","formula_reduced":"Ba3Te2O9","formula_anonymous":"A2B3C9","energy":-180.01905262000002,"energy_per_atom":-6.429251879285715,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-167.65305262,"band_gap":2.3816,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0077161,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.487000Z","spacegroup":194},{"id":"mp-1212637","created_at":"2022-09-04T14:46:59.609145Z","structure_string":"Ga1 Fe3 N1\n1.0\n3.728742 0.000000 0.000000\n0.000000 3.728742 0.000000\n0.000000 0.000000 3.728742\nGa Fe N\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 N\n","nsites":5,"nelements":3,"elements":["Ga","Fe","N"],"chemical_system":"Fe-Ga-N","density":8.048103870369307,"density_atomic":0.09644572909607647,"volume":51.842627422300296,"volume_molar":6.244071994106568,"formula_full":"Ga1 Fe3 N1","formula_reduced":"GaFe3N","formula_anonymous":"ABC3","energy":-37.89889693,"energy_per_atom":-7.579779386,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-37.53789693,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.8965579,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.527000Z","spacegroup":221}]}