{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=26","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=24","results":[{"id":"mp-568382","created_at":"2022-09-04T14:40:27.820226Z","structure_string":"Mn2 Bi2\n1.0\n2.159844 -3.740959 0.000000\n2.159844 3.740959 0.000000\n0.000000 0.000000 5.745016\nMn Bi\n2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.250000 Bi\n0.666667 0.333333 0.750000 Bi\n","nsites":4,"nelements":2,"elements":["Mn","Bi"],"chemical_system":"Bi-Mn","density":9.441092785858007,"density_atomic":0.043085726504872,"volume":92.83816995746125,"volume_molar":13.97711318461587,"formula_full":"Mn2 Bi2","formula_reduced":"MnBi","formula_anonymous":"AB","energy":-25.27275626,"energy_per_atom":-6.318189065,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-25.27275626,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.0969388,"is_theoretical":false,"updated_at":"2021-11-28T01:35:01.672000Z","spacegroup":194},{"id":"mp-1183483","created_at":"2022-09-04T14:40:27.825630Z","structure_string":"Ca1 Ac1 Rh2\n1.0\n0.000000 3.580806 3.580806\n3.580806 0.000000 3.580806\n3.580806 3.580806 0.000000\nCa Ac Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n","nsites":4,"nelements":3,"elements":["Ca","Ac","Rh"],"chemical_system":"Ac-Ca-Rh","density":8.55137468968357,"density_atomic":0.04355997461609151,"volume":91.82741806562849,"volume_molar":13.82494093046454,"formula_full":"Ca1 Ac1 Rh2","formula_reduced":"CaAcRh2","formula_anonymous":"ABC2","energy":-22.67599345,"energy_per_atom":-5.6689983625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.67599345,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0072584,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.449000Z","spacegroup":225},{"id":"mp-1208685","created_at":"2022-09-04T14:40:27.828486Z","structure_string":"Sr2 U2 Mo8 O32\n1.0\n6.842453 0.000000 0.000000\n0.000000 8.641588 0.000000\n0.000000 8.514759 11.679322\nSr U Mo O\n2 2 8 32\ndirect\n0.304291 0.500000 0.250000 Sr\n0.695709 0.500000 0.750000 Sr\n0.303414 0.000000 0.250000 U\n0.696586 0.000000 0.750000 U\n0.835181 0.703263 0.094468 Mo\n0.164819 0.296737 0.905532 Mo\n0.835181 0.296737 0.405532 Mo\n0.164819 0.703263 0.594468 Mo\n0.834958 0.798313 0.404223 Mo\n0.165042 0.201687 0.595777 Mo\n0.834958 0.201687 0.095777 Mo\n0.165042 0.798313 0.904223 Mo\n0.849761 0.815854 0.930625 O\n0.150239 0.184146 0.069375 O\n0.849761 0.184146 0.569375 O\n0.150239 0.815854 0.430625 O\n0.942679 0.000000 0.250000 O\n0.057321 0.000000 0.750000 O\n0.927823 0.500000 0.250000 O\n0.072177 0.500000 0.750000 O\n0.844103 0.600007 0.402030 O\n0.155897 0.399993 0.597970 O\n0.844103 0.399993 0.097970 O\n0.155897 0.600007 0.902030 O\n0.858318 0.690741 0.558862 O\n0.141682 0.309259 0.441138 O\n0.858318 0.309259 0.941138 O\n0.141682 0.690741 0.058862 O\n0.583382 0.871809 0.369574 O\n0.416618 0.128191 0.630426 O\n0.583382 0.128191 0.130426 O\n0.416618 0.871809 0.869574 O\n0.588283 0.642121 0.118949 O\n0.411717 0.357879 0.881051 O\n0.588283 0.357879 0.381051 O\n0.411717 0.642121 0.618949 O\n0.299253 0.792683 0.246265 O\n0.700747 0.207317 0.753735 O\n0.299253 0.207317 0.253735 O\n0.700747 0.792683 0.746265 O\n0.848645 0.902179 0.096667 O\n0.151355 0.097821 0.903333 O\n0.848645 0.097821 0.403333 O\n0.151355 0.902179 0.596667 O\n","nsites":44,"nelements":4,"elements":["Sr","U","Mo","O"],"chemical_system":"Mo-O-Sr-U","density":4.642619222375215,"density_atomic":0.06371323614904151,"volume":690.594335799751,"volume_molar":9.451946132374562,"formula_full":"Sr2 U2 Mo8 O32","formula_reduced":"SrU(MoO4)4","formula_anonymous":"ABC4D16","energy":-378.36078764,"energy_per_atom":-8.59910881,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-330.76078764,"band_gap":2.0935,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0026833,"is_theoretical":true,"updated_at":"2021-11-28T01:35:00.119000Z","spacegroup":13},{"id":"mp-1196066","created_at":"2022-09-04T14:40:27.841343Z","structure_string":"Co6 H36 C12 O36\n1.0\n0.000000 -5.533289 0.000000\n-9.506565 0.000000 2.587491\n0.062877 0.000000 -15.326276\nCo H C O\n6 36 12 36\ndirect\n0.620685 0.041042 0.179340 Co\n0.120685 0.958958 0.320660 Co\n0.379315 0.958958 0.820660 Co\n0.879315 0.041042 0.679340 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.745493 0.174966 0.055913 H\n0.245493 0.825034 0.444087 H\n0.254507 0.825034 0.944087 H\n0.754507 0.174966 0.555913 H\n0.729212 0.013976 0.997403 H\n0.229212 0.986024 0.502597 H\n0.270788 0.986024 0.002597 H\n0.770788 0.013976 0.497403 H\n0.145194 0.052855 0.158877 H\n0.645194 0.947145 0.341123 H\n0.854806 0.947145 0.841123 H\n0.354806 0.052855 0.658877 H\n0.252223 0.203821 0.161120 H\n0.752223 0.796179 0.338880 H\n0.747777 0.796179 0.838880 H\n0.247777 0.203821 0.661120 H\n0.598616 0.178646 0.422681 H\n0.098616 0.821354 0.077319 H\n0.401384 0.821354 0.577319 H\n0.901384 0.178646 0.922681 H\n0.069704 0.626356 0.471906 H\n0.569704 0.373644 0.028094 H\n0.930296 0.373644 0.528094 H\n0.430296 0.626356 0.971906 H\n0.205547 0.561348 0.379984 H\n0.705547 0.438652 0.120016 H\n0.794453 0.438652 0.620016 H\n0.294453 0.561348 0.879984 H\n0.141922 0.456932 0.202965 H\n0.641922 0.543068 0.297035 H\n0.858078 0.543068 0.797035 H\n0.358078 0.456932 0.702965 H\n0.988247 0.358637 0.247566 H\n0.488247 0.641363 0.252434 H\n0.011753 0.641363 0.752434 H\n0.511753 0.358637 0.747566 H\n0.477416 0.184670 0.366234 C\n0.977416 0.815330 0.133766 C\n0.522584 0.815330 0.633766 C\n0.022584 0.184670 0.866234 C\n0.606491 0.292307 0.325175 C\n0.106491 0.707693 0.174825 C\n0.393509 0.707693 0.674825 C\n0.893509 0.292307 0.825175 C\n0.235061 0.238774 0.412943 C\n0.735061 0.761226 0.087057 C\n0.764939 0.761226 0.587057 C\n0.264939 0.238774 0.912943 C\n0.764462 0.076331 0.057822 O\n0.264462 0.923669 0.442178 O\n0.235538 0.923669 0.942178 O\n0.735538 0.076331 0.557822 O\n0.278126 0.102040 0.133602 O\n0.778126 0.897960 0.366398 O\n0.721874 0.897960 0.866398 O\n0.221874 0.102040 0.633602 O\n0.454874 0.051646 0.303778 O\n0.954874 0.948354 0.196222 O\n0.545126 0.948354 0.696222 O\n0.045126 0.051646 0.803778 O\n0.700632 0.248141 0.247429 O\n0.200632 0.751859 0.252571 O\n0.299368 0.751859 0.752571 O\n0.799368 0.248141 0.747429 O\n0.625969 0.420323 0.371445 O\n0.125969 0.579677 0.128555 O\n0.374031 0.579677 0.628555 O\n0.874031 0.420323 0.871445 O\n0.049828 0.162925 0.391171 O\n0.549828 0.837075 0.108829 O\n0.950172 0.837075 0.608829 O\n0.450172 0.162925 0.891171 O\n0.228392 0.355032 0.475427 O\n0.728392 0.644968 0.024573 O\n0.771608 0.644968 0.524573 O\n0.271608 0.355032 0.975427 O\n0.228419 0.625805 0.440680 O\n0.728419 0.374195 0.059320 O\n0.771581 0.374195 0.559320 O\n0.271581 0.625805 0.940680 O\n0.154224 0.392226 0.242248 O\n0.654224 0.607774 0.257752 O\n0.845776 0.607774 0.757752 O\n0.345776 0.392226 0.742248 O\n","nsites":90,"nelements":4,"elements":["Co","H","C","O"],"chemical_system":"C-Co-H-O","density":2.2888138478982043,"density_atomic":0.11175941247007191,"volume":805.301298663333,"volume_molar":5.388486416401546,"formula_full":"Co6 H36 C12 O36","formula_reduced":"CoH6(CO3)2","formula_anonymous":"AB2C6D6","energy":-566.44578495,"energy_per_atom":-6.293842055,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-531.88578495,"band_gap":2.537,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0004937,"is_theoretical":false,"updated_at":"2021-11-28T01:34:47.696000Z","spacegroup":14},{"id":"mp-1187818","created_at":"2022-09-04T14:40:58.383122Z","structure_string":"Yb1 Ag2 Pb1\n1.0\n0.000000 3.578953 3.578953\n3.578953 0.000000 3.578953\n3.578953 3.578953 0.000000\nYb Ag Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.500000 0.500000 0.500000 Pb\n","nsites":4,"nelements":3,"elements":["Yb","Ag","Pb"],"chemical_system":"Ag-Pb-Yb","density":10.793944455987484,"density_atomic":0.043627669076857264,"volume":91.68493491947385,"volume_molar":13.80348959141277,"formula_full":"Yb1 Ag2 Pb1","formula_reduced":"YbAg2Pb","formula_anonymous":"ABC2","energy":-12.20750945,"energy_per_atom":-3.0518773625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.20750945,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001199,"is_theoretical":true,"updated_at":"2021-11-28T01:35:08.039000Z","spacegroup":225},{"id":"mp-1104116","created_at":"2022-09-04T14:40:27.840086Z","structure_string":"La4 H10\n1.0\n-2.785929 2.785929 5.670570\n2.785929 -2.785929 5.670570\n2.785929 2.785929 -5.670570\nLa H\n4 10\ndirect\n0.504710 0.004710 0.500000 La\n0.245290 0.245290 0.000000 La\n0.995290 0.495290 0.500000 La\n0.754710 0.754710 0.000000 La\n0.606061 0.625000 0.481061 H\n0.143939 0.125000 0.518939 H\n0.606061 0.125000 0.981061 H\n0.143939 0.625000 0.018939 H\n0.375000 0.393939 0.518939 H\n0.875000 0.856061 0.481061 H\n0.875000 0.393939 0.018939 H\n0.375000 0.856061 0.981061 H\n0.750000 0.250000 0.500000 H\n0.000000 0.000000 0.000000 H\n","nsites":14,"nelements":2,"elements":["La","H"],"chemical_system":"H-La","density":5.335921887629305,"density_atomic":0.07952455363700539,"volume":176.04625690706598,"volume_molar":7.5726809954676675,"formula_full":"La4 H10","formula_reduced":"La2H5","formula_anonymous":"A2B5","energy":-63.91364843000001,"energy_per_atom":-4.565260602142858,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-62.12364843,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017905,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.151000Z","spacegroup":141},{"id":"mp-1192646","created_at":"2022-09-04T14:40:27.842683Z","structure_string":"Al4 Si4 O18\n1.0\n0.000000 -5.214568 0.000000\n-4.537221 2.607284 0.000000\n2.545442 0.000000 -15.097570\nAl Si O\n4 4 18\ndirect\n0.217472 0.640190 0.726107 Al\n0.422718 0.640190 0.226107 Al\n0.942765 0.003829 0.726860 Al\n0.061064 0.003829 0.226860 Al\n0.863465 0.198019 0.543208 Si\n0.334555 0.198019 0.043208 Si\n0.180519 0.854962 0.542775 Si\n0.674443 0.854962 0.042775 Si\n0.514035 0.046542 0.514224 O\n0.532507 0.046542 0.014224 O\n0.974282 0.969090 0.503379 O\n0.994807 0.969090 0.003379 O\n0.044587 0.504840 0.502893 O\n0.460253 0.504840 0.002893 O\n0.937315 0.272584 0.652350 O\n0.335268 0.272584 0.152350 O\n0.177780 0.891086 0.652246 O\n0.713306 0.891086 0.152246 O\n0.567818 0.675091 0.678804 O\n0.107272 0.675091 0.178804 O\n0.597482 0.977267 0.787357 O\n0.379785 0.977267 0.287357 O\n0.979812 0.751836 0.795828 O\n0.772024 0.751836 0.295828 O\n0.216508 0.372664 0.795971 O\n0.156156 0.372664 0.295971 O\n","nsites":26,"nelements":3,"elements":["Al","Si","O"],"chemical_system":"Al-O-Si","density":2.3627482403500393,"density_atomic":0.0727877051861176,"volume":357.20318333320444,"volume_molar":8.273568653664013,"formula_full":"Al4 Si4 O18","formula_reduced":"Al2Si2O9","formula_anonymous":"A2B2C9","energy":-191.17342835,"energy_per_atom":-7.352824167307692,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-178.80742835,"band_gap":0.3175,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.2463672,"is_theoretical":false,"updated_at":"2021-11-28T01:35:02.210000Z","spacegroup":9},{"id":"mp-561124","created_at":"2022-09-04T14:40:27.870253Z","structure_string":"Ho6 Se8 O24 F2\n1.0\n5.217494 -9.036964 0.000000\n5.217494 9.036964 0.000000\n0.000000 0.000000 6.844932\nHo Se O F\n6 8 24 2\ndirect\n0.075748 0.537874 0.202666 Ho\n0.462126 0.924252 0.202666 Ho\n0.537874 0.075748 0.702666 Ho\n0.924252 0.462126 0.702666 Ho\n0.462126 0.537874 0.202666 Ho\n0.537874 0.462126 0.702666 Ho\n0.309501 0.154751 0.935623 Se\n0.845249 0.154751 0.935623 Se\n0.333333 0.666667 0.768252 Se\n0.845249 0.690499 0.935623 Se\n0.690499 0.845249 0.435623 Se\n0.666667 0.333333 0.268252 Se\n0.154751 0.845249 0.435623 Se\n0.154751 0.309501 0.435623 Se\n0.336646 0.416972 0.505562 O\n0.919674 0.336646 0.005562 O\n0.419398 0.838797 0.881866 O\n0.336646 0.919674 0.505562 O\n0.635751 0.817875 0.194691 O\n0.419398 0.580602 0.881866 O\n0.182125 0.817875 0.194691 O\n0.663354 0.583028 0.005562 O\n0.838797 0.419398 0.381866 O\n0.416972 0.336646 0.005562 O\n0.364249 0.182125 0.694691 O\n0.580602 0.419398 0.381866 O\n0.663354 0.080326 0.005562 O\n0.580602 0.161203 0.381866 O\n0.817875 0.635751 0.694691 O\n0.583028 0.919674 0.505562 O\n0.817875 0.182125 0.694691 O\n0.080326 0.416972 0.505562 O\n0.161203 0.580602 0.881866 O\n0.182125 0.364249 0.194691 O\n0.919674 0.583028 0.005562 O\n0.080326 0.663354 0.505562 O\n0.416972 0.080326 0.005562 O\n0.583028 0.663354 0.505562 O\n0.666667 0.333333 0.748805 F\n0.333333 0.666667 0.248805 F\n","nsites":40,"nelements":4,"elements":["Ho","Se","O","F"],"chemical_system":"F-Ho-O-Se","density":5.256367905288149,"density_atomic":0.06196926527862299,"volume":645.4812691445361,"volume_molar":9.717947651829602,"formula_full":"Ho6 Se8 O24 F2","formula_reduced":"Ho3Se4O12F","formula_anonymous":"AB3C4D12","energy":-277.37674563,"energy_per_atom":-6.934418640750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-259.96474563,"band_gap":3.7086,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0019159,"is_theoretical":false,"updated_at":"2021-11-28T01:35:00.147000Z","spacegroup":186},{"id":"mp-21253","created_at":"2022-09-04T14:40:27.870398Z","structure_string":"Eu1 Mg1\n1.0\n4.106210 0.000000 0.000000\n0.000000 4.106210 0.000000\n0.000000 0.000000 4.106210\nEu Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Mg\n","nsites":2,"nelements":2,"elements":["Eu","Mg"],"chemical_system":"Eu-Mg","density":4.227674760904157,"density_atomic":0.028887271734068375,"volume":69.23464487791307,"volume_molar":20.84703884617028,"formula_full":"Eu1 Mg1","formula_reduced":"EuMg","formula_anonymous":"AB","energy":-12.01521899,"energy_per_atom":-6.007609495,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.01521899,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.1646492,"is_theoretical":true,"updated_at":"2021-11-28T01:34:58.823000Z","spacegroup":221},{"id":"mp-1102744","created_at":"2022-09-04T14:40:28.195119Z","structure_string":"Zn4 O8\n1.0\n0.000000 0.000000 3.922740\n3.201396 0.000000 0.000000\n0.000000 9.993820 0.000000\nZn O\n4 8\ndirect\n0.177524 0.990732 0.622461 Zn\n0.677524 0.509268 0.377539 Zn\n0.822476 0.490732 0.877539 Zn\n0.322476 0.009268 0.122461 Zn\n0.512073 0.491837 0.581917 O\n0.012073 0.008164 0.418083 O\n0.487927 0.991837 0.918083 O\n0.987927 0.508163 0.081917 O\n0.170745 0.991725 0.834741 O\n0.670745 0.508275 0.165259 O\n0.829255 0.491725 0.665259 O\n0.329255 0.008275 0.334741 O\n","nsites":12,"nelements":2,"elements":["Zn","O"],"chemical_system":"O-Zn","density":5.155162725014884,"density_atomic":0.09561384893655335,"volume":125.50483150158364,"volume_molar":6.2983980113551565,"formula_full":"Zn4 O8","formula_reduced":"ZnO2","formula_anonymous":"AB2","energy":-56.93583755,"energy_per_atom":-4.744653129166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-53.21583755,"band_gap":1.2744,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007474,"is_theoretical":false,"updated_at":"2021-11-28T01:35:02.796000Z","spacegroup":19},{"id":"mp-1175386","created_at":"2022-09-04T14:40:27.873629Z","structure_string":"Li9 Mn2 Co5 O16\n1.0\n5.044997 0.000000 0.000000\n-0.865684 6.532463 0.000000\n-0.975090 -1.350698 8.739718\nLi Mn Co O\n9 2 5 16\ndirect\n0.743540 0.936490 0.060801 Li\n0.745228 0.437474 0.566023 Li\n0.257976 0.809197 0.182991 Li\n0.250383 0.312433 0.690328 Li\n0.749617 0.687567 0.309672 Li\n0.742024 0.190803 0.817009 Li\n0.256460 0.063510 0.939199 Li\n0.254772 0.562526 0.433977 Li\n0.500000 0.500000 0.000000 Li\n0.002497 0.624262 0.879514 Mn\n0.997503 0.375738 0.120486 Mn\n0.005207 0.129625 0.374176 Co\n0.500000 0.000000 0.500000 Co\n0.994793 0.870375 0.625824 Co\n0.499465 0.257566 0.242368 Co\n0.500535 0.742434 0.757632 Co\n0.879655 0.885483 0.842673 O\n0.879861 0.402103 0.324510 O\n0.354612 0.772736 0.958881 O\n0.359856 0.270105 0.462972 O\n0.895540 0.639188 0.083063 O\n0.860539 0.142235 0.585277 O\n0.366183 0.010030 0.712739 O\n0.360977 0.507719 0.215414 O\n0.633817 0.989970 0.287261 O\n0.639023 0.492281 0.784586 O\n0.139461 0.857765 0.414723 O\n0.104460 0.360812 0.916937 O\n0.640144 0.729895 0.537028 O\n0.645388 0.227264 0.041119 O\n0.120345 0.114517 0.157327 O\n0.120139 0.597897 0.675490 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.168242565010624,"density_atomic":0.11110016085842174,"volume":288.02838585246116,"volume_molar":5.42046088274723,"formula_full":"Li9 Mn2 Co5 O16","formula_reduced":"Li9Mn2Co5O16","formula_anonymous":"A2B5C9D16","energy":-208.47664849,"energy_per_atom":-6.5148952653125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.95864849,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.9781447,"is_theoretical":true,"updated_at":"2021-11-28T01:34:56.024000Z","spacegroup":2},{"id":"mp-1212085","created_at":"2022-09-04T14:40:27.931053Z","structure_string":"K4 Cu2 Cl8 O4\n1.0\n8.213646 0.000000 0.000000\n0.000000 8.213646 0.000000\n0.000000 0.000000 7.982065\nK Cu Cl O\n4 2 8 4\ndirect\n0.500000 0.000000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.182286 0.182286 0.257168 Cl\n0.817714 0.817714 0.742832 Cl\n0.817714 0.817714 0.257168 Cl\n0.682286 0.317714 0.757168 Cl\n0.682286 0.317714 0.242832 Cl\n0.182286 0.182286 0.742832 Cl\n0.317714 0.682286 0.242832 Cl\n0.317714 0.682286 0.757168 Cl\n0.000000 0.000000 0.222482 O\n0.000000 0.000000 0.777518 O\n0.500000 0.500000 0.722482 O\n0.500000 0.500000 0.277518 O\n","nsites":18,"nelements":4,"elements":["K","Cu","Cl","O"],"chemical_system":"Cl-Cu-K-O","density":1.9460981263110546,"density_atomic":0.03342606724605328,"volume":538.5018784142283,"volume_molar":18.016300618527158,"formula_full":"K4 Cu2 Cl8 O4","formula_reduced":"K2Cu(Cl2O)2","formula_anonymous":"AB2C2D4","energy":-60.06278599,"energy_per_atom":-3.336821443888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-57.31478599,"band_gap":0.13,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0029433,"is_theoretical":true,"updated_at":"2021-11-28T01:34:59.543000Z","spacegroup":136}]}