{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy&page=12106","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy&page=12104","results":[{"id":"mp-1197623","created_at":"2022-09-04T14:42:15.101117Z","structure_string":"P8 H72 N16 O32\n1.0\n11.250862 0.000000 0.000000\n0.000000 15.779013 0.000000\n-0.142599 0.000000 6.421834\nP H N O\n8 72 16 32\ndirect\n0.137111 0.110639 0.300174 P\n0.862889 0.610639 0.199826 P\n0.862889 0.889361 0.699826 P\n0.137111 0.389361 0.800174 P\n0.635890 0.131839 0.816951 P\n0.364110 0.631839 0.683049 P\n0.364110 0.868161 0.183049 P\n0.635890 0.368161 0.316951 P\n0.197089 0.991286 0.139030 H\n0.802911 0.491286 0.360970 H\n0.802911 0.008714 0.860970 H\n0.197089 0.508714 0.639030 H\n0.639146 0.244527 0.036695 H\n0.360854 0.744527 0.463305 H\n0.360854 0.755473 0.963305 H\n0.639146 0.255473 0.536695 H\n0.004469 0.765389 0.222832 H\n0.995531 0.265389 0.277168 H\n0.995531 0.234611 0.777168 H\n0.004469 0.734611 0.722832 H\n0.120310 0.834345 0.236405 H\n0.879690 0.334345 0.263595 H\n0.879690 0.165655 0.763595 H\n0.120310 0.665655 0.736405 H\n0.978631 0.866962 0.297992 H\n0.021369 0.366962 0.202008 H\n0.021369 0.133038 0.702008 H\n0.978631 0.633038 0.797992 H\n0.012059 0.844090 0.044337 H\n0.987941 0.344090 0.455663 H\n0.987941 0.155910 0.955663 H\n0.012059 0.655910 0.544337 H\n0.502565 0.096676 0.448230 H\n0.497435 0.596676 0.051770 H\n0.497435 0.903324 0.551770 H\n0.502565 0.403324 0.948230 H\n0.527418 0.121207 0.191112 H\n0.472582 0.621207 0.308888 H\n0.472582 0.878793 0.808888 H\n0.527418 0.378793 0.691112 H\n0.479692 0.022005 0.261856 H\n0.520308 0.522005 0.238144 H\n0.520308 0.977995 0.738144 H\n0.479692 0.477995 0.761856 H\n0.386765 0.108238 0.270624 H\n0.613235 0.608238 0.229376 H\n0.613235 0.891762 0.729376 H\n0.386765 0.391762 0.770624 H\n0.242964 0.140856 0.691383 H\n0.757036 0.640856 0.808617 H\n0.757036 0.859144 0.308617 H\n0.242964 0.359144 0.191383 H\n0.278221 0.158447 0.952208 H\n0.721779 0.658447 0.547792 H\n0.721779 0.841553 0.047792 H\n0.278221 0.341553 0.452208 H\n0.388067 0.152773 0.773327 H\n0.611933 0.652773 0.726673 H\n0.611933 0.847227 0.226673 H\n0.388067 0.347227 0.273327 H\n0.289831 0.237585 0.775822 H\n0.710169 0.737585 0.724178 H\n0.710169 0.762415 0.224178 H\n0.289831 0.262415 0.275822 H\n0.766807 0.075767 0.196679 H\n0.233193 0.575767 0.303321 H\n0.233193 0.924233 0.803321 H\n0.766807 0.424233 0.696679 H\n0.773922 0.112058 0.451809 H\n0.226078 0.612058 0.048191 H\n0.226078 0.887942 0.548191 H\n0.773922 0.387942 0.951809 H\n0.832953 0.015455 0.388575 H\n0.167047 0.515455 0.111425 H\n0.167047 0.984545 0.611425 H\n0.832953 0.484545 0.888575 H\n0.898789 0.107184 0.306222 H\n0.101211 0.607184 0.193778 H\n0.101211 0.892816 0.693778 H\n0.898789 0.392816 0.806222 H\n0.029482 0.829110 0.200441 N\n0.970518 0.329110 0.299559 N\n0.970518 0.170890 0.799559 N\n0.029482 0.670890 0.700441 N\n0.475228 0.087044 0.291639 N\n0.524772 0.587044 0.208361 N\n0.524772 0.912956 0.708361 N\n0.475228 0.412956 0.791639 N\n0.300939 0.172397 0.798420 N\n0.699061 0.672397 0.701580 N\n0.699061 0.827603 0.201580 N\n0.300939 0.327603 0.298420 N\n0.817126 0.077340 0.336856 N\n0.182874 0.577340 0.163144 N\n0.182874 0.922660 0.663144 N\n0.817126 0.422660 0.836856 N\n0.121797 0.021923 0.183441 O\n0.878203 0.521923 0.316559 O\n0.878203 0.978077 0.816559 O\n0.121797 0.478077 0.683441 O\n0.252042 0.153654 0.223350 O\n0.747958 0.653654 0.276650 O\n0.747958 0.846346 0.776650 O\n0.252042 0.346346 0.723350 O\n0.142542 0.093593 0.537398 O\n0.857458 0.593593 0.962602 O\n0.857458 0.906407 0.462602 O\n0.142542 0.406407 0.037398 O\n0.024335 0.161432 0.238343 O\n0.975665 0.661432 0.261657 O\n0.975665 0.838568 0.761657 O\n0.024335 0.338568 0.738343 O\n0.581218 0.202561 0.971253 O\n0.418782 0.702561 0.528747 O\n0.418782 0.797439 0.028747 O\n0.581218 0.297439 0.471253 O\n0.524358 0.093096 0.709837 O\n0.475642 0.593096 0.790163 O\n0.475642 0.906904 0.290163 O\n0.524358 0.406904 0.209837 O\n0.701887 0.065732 0.952911 O\n0.298113 0.565732 0.547089 O\n0.298113 0.934268 0.047089 O\n0.701887 0.434268 0.452911 O\n0.718032 0.177089 0.662815 O\n0.281968 0.677089 0.837185 O\n0.281968 0.822911 0.337185 O\n0.718032 0.322911 0.162815 O\n","nsites":128,"nelements":4,"elements":["P","H","N","O"],"chemical_system":"H-N-O-P","density":1.5387683532756529,"density_atomic":0.11227556849126585,"volume":1140.0521210449929,"volume_molar":5.36371433333555,"formula_full":"P8 H72 N16 O32","formula_reduced":"PH9(NO2)2","formula_anonymous":"AB2C4D9","energy":-739.71032189,"energy_per_atom":-5.778986889765625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-711.95032189,"band_gap":4.8765,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2436252,"is_theoretical":false,"updated_at":"2021-11-28T01:35:37.995000Z","spacegroup":14},{"id":"mp-1026912","created_at":"2022-09-04T14:42:15.124074Z","structure_string":"Te4 Mo2 W2 Se2 S2\n1.0\n1.699993 -2.944474 0.000000\n1.699993 2.944474 0.000000\n0.000000 0.000000 38.738438\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.330411 Te\n0.000000 0.000000 0.705816 Te\n0.000000 0.000000 0.233121 Te\n0.000000 0.000000 0.609239 Te\n0.000000 0.000000 0.093935 Mo\n0.333333 0.666667 0.657558 Mo\n0.000000 0.000000 0.469693 W\n0.333333 0.666667 0.281806 W\n0.333333 0.666667 0.426993 Se\n0.333333 0.666667 0.512310 Se\n0.333333 0.666667 0.055135 S\n0.333333 0.666667 0.132732 S\n","nsites":12,"nelements":5,"elements":["Te","Mo","W","Se","S"],"chemical_system":"Mo-S-Se-Te-W","density":5.532074431484168,"density_atomic":0.030942420816595127,"volume":387.81710297095196,"volume_molar":19.462409860220724,"formula_full":"Te4 Mo2 W2 Se2 S2","formula_reduced":"Te2MoWSeS","formula_anonymous":"ABCDE2","energy":-83.72363211000001,"energy_per_atom":-6.976969342500001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.08563211,"band_gap":1.2666000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0072501,"is_theoretical":true,"updated_at":"2021-11-28T01:35:39.827000Z","spacegroup":156},{"id":"mp-850367","created_at":"2022-09-04T14:42:15.132980Z","structure_string":"Li4 Mn5 Sn1 P6 O24\n1.0\n8.654597 0.000000 0.000000\n3.960425 7.760496 0.000000\n3.950619 2.465588 7.367412\nLi Mn Sn P O\n4 5 1 6 24\ndirect\n0.251755 0.648139 0.849798 Li\n0.706791 0.355829 0.149927 Li\n0.357450 0.146329 0.710820 Li\n0.148280 0.703879 0.359164 Li\n0.981161 0.000088 0.995530 Mn\n0.654101 0.652321 0.646511 Mn\n0.512506 0.500479 0.495639 Mn\n0.846923 0.848855 0.846556 Mn\n0.345447 0.340948 0.346928 Mn\n0.149288 0.148705 0.154777 Sn\n0.943809 0.559385 0.255357 P\n0.558296 0.253886 0.944067 P\n0.254177 0.942105 0.561289 P\n0.753954 0.056344 0.445064 P\n0.435142 0.751037 0.052845 P\n0.066313 0.448311 0.756630 P\n0.531014 0.319198 0.094612 O\n0.323976 0.089856 0.532064 O\n0.090509 0.525344 0.331282 O\n0.948225 0.735422 0.089418 O\n0.991286 0.394456 0.193271 O\n0.753550 0.573592 0.396456 O\n0.742783 0.100866 0.923544 O\n0.548061 0.410623 0.763850 O\n0.829092 0.018811 0.589307 O\n0.395743 0.749874 0.575960 O\n0.902669 0.090924 0.242420 O\n0.593257 0.815930 0.996772 O\n0.397286 0.182034 0.997247 O\n0.101941 0.923256 0.748377 O\n0.601839 0.248190 0.423382 O\n0.190159 0.988155 0.399075 O\n0.423127 0.599275 0.244211 O\n0.237948 0.904486 0.093482 O\n0.252903 0.418469 0.600136 O\n0.056067 0.588891 0.822364 O\n0.089388 0.247157 0.906659 O\n0.898807 0.494247 0.710129 O\n0.696750 0.903778 0.471411 O\n0.438219 0.697525 0.906668 O\n","nsites":40,"nelements":5,"elements":["Li","Mn","Sn","P","O"],"chemical_system":"Li-Mn-O-P-Sn","density":3.3255856205146626,"density_atomic":0.08083672401007207,"volume":494.82460465636996,"volume_molar":7.449758551880029,"formula_full":"Li4 Mn5 Sn1 P6 O24","formula_reduced":"Li4Mn5Sn(PO4)6","formula_anonymous":"AB4C5D6E24","energy":-309.41686554999995,"energy_per_atom":-7.735421638749999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-284.58886555,"band_gap":2.0280000000000005,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":25.02292,"is_theoretical":true,"updated_at":"2021-11-28T01:35:43.734000Z","spacegroup":1},{"id":"mp-640922","created_at":"2022-09-04T14:42:15.151824Z","structure_string":"Ce3 In3 Pt3\n1.0\n3.816271 -6.609975 0.000000\n3.816271 6.609975 0.000000\n0.000000 0.000000 4.073034\nCe In Pt\n3 3 3\ndirect\n0.412423 0.000000 0.500000 Ce\n0.587577 0.587577 0.500000 Ce\n0.000000 0.412423 0.500000 Ce\n0.000000 0.748331 0.000000 In\n0.748331 0.000000 0.000000 In\n0.251669 0.251669 0.000000 In\n0.000000 0.000000 0.500000 Pt\n0.666667 0.333333 0.000000 Pt\n0.333333 0.666667 0.000000 Pt\n","nsites":9,"nelements":3,"elements":["Ce","In","Pt"],"chemical_system":"Ce-In-Pt","density":10.90970939381373,"density_atomic":0.04379811850388984,"volume":205.48827911867227,"volume_molar":13.749770459809037,"formula_full":"Ce3 In3 Pt3","formula_reduced":"CeInPt","formula_anonymous":"ABC","energy":-52.55063609,"energy_per_atom":-5.838959565555555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.55063609,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4115287,"is_theoretical":false,"updated_at":"2021-11-28T01:35:40.276000Z","spacegroup":189},{"id":"mp-972256","created_at":"2022-09-04T14:42:15.153334Z","structure_string":"Xe1\n1.0\n4.139024 -2.528659 0.000000\n4.139024 2.528659 0.000000\n2.594187 0.000000 4.098272\nXe\n1\ndirect\n0.000000 0.000000 0.000000 Xe\n","nsites":1,"nelements":1,"elements":["Xe"],"chemical_system":"Xe","density":2.5413921450114025,"density_atomic":0.011656844789064112,"volume":85.78650724921306,"volume_molar":51.66184219635215,"formula_full":"Xe1","formula_reduced":"Xe","formula_anonymous":"A","energy":-0.03617417,"energy_per_atom":-0.03617417,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-0.03617417,"band_gap":6.3353,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:45.098000Z","spacegroup":166},{"id":"mp-757773","created_at":"2022-09-04T14:42:15.051598Z","structure_string":"Li10 V10 O24\n1.0\n5.090065 0.000000 0.000000\n2.510784 4.441989 0.000000\n1.600611 0.154815 19.715298\nLi V O\n10 10 24\ndirect\n0.662716 0.177728 0.998529 Li\n0.422198 0.181001 0.751657 Li\n0.378357 0.499735 0.875496 Li\n0.159949 0.172811 0.498304 Li\n0.016236 0.500856 0.998338 Li\n0.234097 0.496187 0.251378 Li\n0.905909 0.183516 0.251316 Li\n0.098011 0.829763 0.751470 Li\n0.874222 0.500753 0.374846 Li\n0.514081 0.494293 0.498437 Li\n0.792434 0.169807 0.625253 V\n0.541115 0.167573 0.376157 V\n0.037989 0.175300 0.872936 V\n0.293653 0.164028 0.125420 V\n0.121076 0.505114 0.624574 V\n0.704037 0.830109 0.876245 V\n0.621643 0.506553 0.125058 V\n0.953391 0.839738 0.125129 V\n0.461410 0.834737 0.624788 V\n0.210350 0.828953 0.373919 V\n0.761885 0.132799 0.820765 O\n0.847657 0.149970 0.427279 O\n0.345820 0.146711 0.927401 O\n0.470770 0.180797 0.570282 O\n0.611306 0.168815 0.180446 O\n0.252741 0.150185 0.322103 O\n0.112368 0.159890 0.679765 O\n0.437866 0.497084 0.680699 O\n0.240516 0.470851 0.430225 O\n0.041425 0.487863 0.821628 O\n0.967244 0.173879 0.070264 O\n0.301498 0.500488 0.069922 O\n0.731969 0.473339 0.929164 O\n0.947076 0.498821 0.180911 O\n0.807898 0.480723 0.568988 O\n0.144019 0.844233 0.569942 O\n0.983309 0.857234 0.928160 O\n0.534552 0.475716 0.319901 O\n0.775007 0.857819 0.679936 O\n0.904285 0.852939 0.323108 O\n0.668475 0.835713 0.069519 O\n0.380785 0.866317 0.822503 O\n0.490363 0.852749 0.427541 O\n0.247440 0.834153 0.180081 O\n","nsites":44,"nelements":3,"elements":["Li","V","O"],"chemical_system":"Li-O-V","density":3.586623646905193,"density_atomic":0.0987071297657047,"volume":445.7631389388002,"volume_molar":6.101019018883845,"formula_full":"Li10 V10 O24","formula_reduced":"Li5V5O12","formula_anonymous":"A5B5C12","energy":-335.40329172,"energy_per_atom":-7.622802084545455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-301.91529172,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0000015,"is_theoretical":true,"updated_at":"2021-11-28T01:35:37.015000Z","spacegroup":1},{"id":"mp-39684","created_at":"2022-09-04T14:42:15.057788Z","structure_string":"Gd4 Ti4 Cd4 Sb4 O28\n1.0\n7.323776 0.000000 0.000000\n0.000000 7.323776 0.000000\n0.000000 0.000000 10.392180\nGd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.735613 0.000000 Gd\n0.000000 0.264387 0.500000 Gd\n0.264387 0.000000 0.250000 Gd\n0.735613 0.000000 0.750000 Gd\n0.762437 0.000000 0.250000 Ti\n0.000000 0.762437 0.500000 Ti\n0.237563 0.000000 0.750000 Ti\n0.000000 0.237563 0.000000 Ti\n0.500000 0.742079 0.000000 Cd\n0.257921 0.500000 0.250000 Cd\n0.500000 0.257921 0.500000 Cd\n0.742079 0.500000 0.750000 Cd\n0.244400 0.500000 0.750000 Sb\n0.500000 0.755600 0.500000 Sb\n0.500000 0.244400 0.000000 Sb\n0.755600 0.500000 0.250000 Sb\n0.252869 0.747131 0.125000 O\n0.551416 0.946395 0.368183 O\n0.765131 0.750739 0.176523 O\n0.747131 0.252869 0.625000 O\n0.951872 0.951872 0.375000 O\n0.048128 0.048128 0.875000 O\n0.053605 0.448584 0.881817 O\n0.048128 0.951872 0.625000 O\n0.249261 0.234869 0.073477 O\n0.234869 0.249261 0.676523 O\n0.249261 0.765131 0.426523 O\n0.448584 0.946395 0.631817 O\n0.448584 0.053605 0.868183 O\n0.450484 0.450484 0.875000 O\n0.549516 0.549516 0.375000 O\n0.551416 0.053605 0.131817 O\n0.549516 0.450484 0.125000 O\n0.750739 0.765131 0.573477 O\n0.765131 0.249261 0.323477 O\n0.747131 0.747131 0.875000 O\n0.750739 0.234869 0.926523 O\n0.946395 0.551416 0.381817 O\n0.951872 0.048128 0.125000 O\n0.946395 0.448584 0.118183 O\n0.053605 0.551416 0.618183 O\n0.234869 0.750739 0.823477 O\n0.252869 0.252869 0.375000 O\n0.450484 0.549516 0.625000 O\n","nsites":44,"nelements":5,"elements":["Gd","Ti","Cd","Sb","O"],"chemical_system":"Cd-Gd-O-Sb-Ti","density":6.569125414496821,"density_atomic":0.0789361445463313,"volume":557.4125801669265,"volume_molar":7.629129589000036,"formula_full":"Gd4 Ti4 Cd4 Sb4 O28","formula_reduced":"GdTiCdSbO7","formula_anonymous":"ABCDE7","energy":-369.26095584,"energy_per_atom":-8.392294450909091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-350.02495584,"band_gap":2.3292,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":28.0000933,"is_theoretical":true,"updated_at":"2021-11-28T01:35:42.305000Z","spacegroup":91},{"id":"mp-765594","created_at":"2022-09-04T14:42:15.059552Z","structure_string":"Li8 Fe8 P8 O32\n1.0\n5.110293 0.000000 0.000000\n0.000000 10.185423 0.000000\n0.000000 0.000000 13.735016\nLi Fe P O\n8 8 8 32\ndirect\n0.928662 0.030647 0.497704 Li\n0.549088 0.220447 0.249816 Li\n0.549088 0.279553 0.749816 Li\n0.928662 0.469353 0.997704 Li\n0.071338 0.530647 0.497704 Li\n0.450912 0.720447 0.249816 Li\n0.450912 0.779553 0.749816 Li\n0.071338 0.969353 0.997704 Li\n0.059353 0.034048 0.247385 Fe\n0.555920 0.215031 0.999275 Fe\n0.555920 0.284969 0.499275 Fe\n0.059353 0.465952 0.747385 Fe\n0.940647 0.534048 0.247385 Fe\n0.444080 0.715031 0.999275 Fe\n0.444080 0.784969 0.499275 Fe\n0.940647 0.965952 0.747385 Fe\n0.434092 0.032055 0.623678 P\n0.049524 0.216150 0.872326 P\n0.049524 0.283850 0.372326 P\n0.434092 0.467945 0.123678 P\n0.565908 0.532055 0.623678 P\n0.950476 0.716150 0.872326 P\n0.950476 0.783850 0.372326 P\n0.565908 0.967945 0.123678 P\n0.864686 0.000409 0.120424 O\n0.563374 0.972382 0.530991 O\n0.450875 0.032665 0.217024 O\n0.989147 0.066419 0.873604 O\n0.487370 0.182034 0.624962 O\n0.924681 0.221805 0.465115 O\n0.931422 0.278373 0.779067 O\n0.350211 0.241969 0.873027 O\n0.350211 0.258031 0.373027 O\n0.931422 0.221627 0.279067 O\n0.924681 0.278195 0.965115 O\n0.487370 0.317966 0.124962 O\n0.989147 0.433581 0.373604 O\n0.450875 0.467335 0.717024 O\n0.563374 0.527618 0.030991 O\n0.864686 0.499591 0.620424 O\n0.135314 0.500409 0.120424 O\n0.436626 0.472382 0.530991 O\n0.549125 0.532665 0.217024 O\n0.010853 0.566419 0.873604 O\n0.512630 0.682034 0.624962 O\n0.075319 0.721805 0.465115 O\n0.068578 0.778373 0.779067 O\n0.649789 0.741969 0.873027 O\n0.649789 0.758031 0.373027 O\n0.068578 0.721627 0.279067 O\n0.075319 0.778195 0.965115 O\n0.512630 0.817966 0.124962 O\n0.010853 0.933581 0.373604 O\n0.549125 0.967335 0.717024 O\n0.436626 0.027618 0.030991 O\n0.135314 0.999591 0.620424 O\n","nsites":56,"nelements":4,"elements":["Li","Fe","P","O"],"chemical_system":"Fe-Li-O-P","density":2.931397269961264,"density_atomic":0.07833105685743488,"volume":714.9143934304609,"volume_molar":7.6880626939075976,"formula_full":"Li8 Fe8 P8 O32","formula_reduced":"LiFePO4","formula_anonymous":"ABCD4","energy":-422.92442747,"energy_per_atom":-7.552221919107143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-382.89242747,"band_gap":3.1340000000000003,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":32.0001415,"is_theoretical":true,"updated_at":"2021-11-28T01:35:39.353000Z","spacegroup":29},{"id":"mp-676049","created_at":"2022-09-04T14:42:15.070294Z","structure_string":"K1 B1 F4\n1.0\n5.091934 0.000000 0.000000\n-2.100473 4.685366 0.000000\n-2.321544 -1.744271 4.431476\nK B F\n1 1 4\ndirect\n0.983773 0.545182 0.412780 K\n0.468961 0.821011 0.150078 B\n0.304014 0.497058 0.057370 F\n0.758262 0.955514 0.452336 F\n0.581546 0.920637 0.957506 F\n0.239444 0.914599 0.137929 F\n","nsites":6,"nelements":3,"elements":["K","B","F"],"chemical_system":"B-F-K","density":1.9774712863110053,"density_atomic":0.05675139760136747,"volume":105.72426853951919,"volume_molar":10.611440448217069,"formula_full":"K1 B1 F4","formula_reduced":"KBF4","formula_anonymous":"ABC4","energy":-34.82722093,"energy_per_atom":-5.804536821666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.97922093,"band_gap":7.316699999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002264,"is_theoretical":true,"updated_at":"2021-11-28T01:35:39.287000Z","spacegroup":1},{"id":"mp-972323","created_at":"2022-09-04T14:42:15.078034Z","structure_string":"Ta1 Nb1 Tc2\n1.0\n0.000000 3.193619 3.193619\n3.193619 0.000000 3.193619\n3.193619 3.193619 0.000000\nTa Nb Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n","nsites":4,"nelements":3,"elements":["Ta","Nb","Tc"],"chemical_system":"Nb-Ta-Tc","density":11.976583878407984,"density_atomic":0.0614017410118996,"volume":65.14473260985879,"volume_molar":9.807768738728296,"formula_full":"Ta1 Nb1 Tc2","formula_reduced":"TaNbTc2","formula_anonymous":"ABC2","energy":-44.33888258,"energy_per_atom":-11.084720645,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.33888258,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004498,"is_theoretical":true,"updated_at":"2021-11-28T01:35:37.255000Z","spacegroup":225},{"id":"mp-1223856","created_at":"2022-09-04T14:42:15.085161Z","structure_string":"In1 Ga1 Ag2 Te4\n1.0\n6.503247 0.000000 0.000000\n0.000000 6.503247 0.000000\n3.251623 3.251623 6.312461\nIn Ga Ag Te\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.368592 0.873265 0.739735 Te\n0.891673 0.387001 0.739735 Te\n0.126735 0.108327 0.260265 Te\n0.612999 0.631408 0.260265 Te\n","nsites":8,"nelements":4,"elements":["In","Ga","Ag","Te"],"chemical_system":"Ag-Ga-In-Te","density":5.664406988492665,"density_atomic":0.029966138365501424,"volume":266.96799909360413,"volume_molar":20.096485861965455,"formula_full":"In1 Ga1 Ag2 Te4","formula_reduced":"InGa(AgTe2)2","formula_anonymous":"ABC2D4","energy":-28.0019984,"energy_per_atom":-3.5002498,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.3139984,"band_gap":1.0657,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007735,"is_theoretical":true,"updated_at":"2021-11-28T01:35:41.962000Z","spacegroup":82},{"id":"mp-865562","created_at":"2022-09-04T14:42:15.085619Z","structure_string":"Be3 Ru1\n1.0\n-1.589907 1.589907 3.754313\n1.589907 -1.589907 3.754313\n1.589907 1.589907 -3.754313\nBe Ru\n3 1\ndirect\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Ru\n","nsites":4,"nelements":2,"elements":["Be","Ru"],"chemical_system":"Be-Ru","density":5.603850077873621,"density_atomic":0.10537220784503615,"volume":37.96067370897772,"volume_molar":5.715113010497378,"formula_full":"Be3 Ru1","formula_reduced":"Be3Ru","formula_anonymous":"AB3","energy":-21.83036179,"energy_per_atom":-5.4575904475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.83036179,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003086,"is_theoretical":true,"updated_at":"2021-11-28T01:35:37.179000Z","spacegroup":139}]}