{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=12131","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=12129","results":[{"id":"mp-1093576","created_at":"2022-09-04T14:39:10.314738Z","structure_string":"Y2 Cd1 In1\n1.0\n-6.149746 6.205991 8.930231\n6.149746 -6.205991 8.930231\n6.149746 6.205991 -8.930231\nY Cd In\n2 1 1\ndirect\n0.742116 0.000000 0.742116 Y\n0.257884 0.000000 0.257884 Y\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 In\n","nsites":4,"nelements":3,"elements":["Y","Cd","In"],"chemical_system":"Cd-In-Y","density":0.49335184642912117,"density_atomic":0.0029340599741495576,"volume":1363.2986493943113,"volume_molar":205.2494091142608,"formula_full":"Y2 Cd1 In1","formula_reduced":"Y2CdIn","formula_anonymous":"ABC2","energy":-8.57440892,"energy_per_atom":-2.14360223,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.57440892,"band_gap":0.1166,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.9987295,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.335000Z","spacegroup":71},{"id":"mp-1246676","created_at":"2022-09-04T14:39:13.628340Z","structure_string":"Mg6 Al4 N8\n1.0\n6.184802 0.223748 0.063579\n-4.480770 5.725884 0.000000\n-0.031106 -0.024342 5.490208\nMg Al N\n6 4 8\ndirect\n0.224711 0.987655 0.968741 Mg\n0.775289 0.762944 0.531259 Mg\n0.775289 0.012345 0.031259 Mg\n0.224711 0.237056 0.468741 Mg\n0.000000 0.597934 0.750000 Mg\n0.000000 0.402066 0.250000 Mg\n0.620350 0.186231 0.606643 Al\n0.379650 0.565881 0.893357 Al\n0.379650 0.813769 0.393357 Al\n0.620350 0.434119 0.106643 Al\n0.240655 0.957071 0.566160 N\n0.759345 0.716416 0.933840 N\n0.759345 0.042929 0.433840 N\n0.240655 0.283584 0.066160 N\n0.717228 0.267354 0.933055 N\n0.282772 0.550126 0.566945 N\n0.282772 0.732646 0.066945 N\n0.717228 0.449874 0.433055 N\n","nsites":18,"nelements":3,"elements":["Mg","Al","N"],"chemical_system":"Al-Mg-N","density":3.0379695511903817,"density_atomic":0.0900225980489404,"volume":199.94979471948116,"volume_molar":6.689587826299001,"formula_full":"Mg6 Al4 N8","formula_reduced":"Mg3(AlN2)2","formula_anonymous":"A2B3C4","energy":-111.12651336,"energy_per_atom":-6.1736951866666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-108.23851336,"band_gap":2.6572999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0018625,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.610000Z","spacegroup":15},{"id":"mp-1227540","created_at":"2022-09-04T14:39:06.413233Z","structure_string":"Ca4 Al2 H20 Cl2 O16\n1.0\n2.897929 4.950225 0.000000\n-2.897929 4.950225 0.000000\n0.000000 3.367151 15.953444\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.847654 0.345125 0.461545 Ca\n0.345125 0.847654 0.961545 Ca\n0.153596 0.654288 0.538441 Ca\n0.654288 0.153596 0.038441 Ca\n0.501003 0.999715 0.499995 Al\n0.999715 0.501003 0.999995 Al\n0.400586 0.380732 0.381187 H\n0.885033 0.838974 0.381921 H\n0.330359 0.903488 0.381539 H\n0.380732 0.400586 0.881187 H\n0.903488 0.330359 0.881539 H\n0.838974 0.885033 0.881921 H\n0.596338 0.615465 0.618692 H\n0.118529 0.162446 0.619027 H\n0.661432 0.105288 0.617651 H\n0.615465 0.596338 0.118692 H\n0.105288 0.661432 0.117651 H\n0.162446 0.118529 0.119027 H\n0.723901 0.490126 0.277861 H\n0.993441 0.504022 0.277804 H\n0.504022 0.993441 0.777804 H\n0.490126 0.723901 0.777861 H\n0.996479 0.774188 0.722075 H\n0.009188 0.491531 0.722307 H\n0.774188 0.996479 0.222075 H\n0.491531 0.009188 0.222307 H\n0.247374 0.749915 0.250006 Cl\n0.749915 0.247374 0.750006 Cl\n0.466286 0.330151 0.436009 O\n0.830096 0.769986 0.436562 O\n0.267625 0.966312 0.436830 O\n0.330151 0.466286 0.936009 O\n0.966312 0.267625 0.936830 O\n0.769986 0.830096 0.936562 O\n0.534703 0.669787 0.563240 O\n0.171756 0.230552 0.563961 O\n0.731974 0.035691 0.563390 O\n0.669787 0.534703 0.063240 O\n0.035691 0.731974 0.063390 O\n0.230552 0.171756 0.063961 O\n0.890792 0.409626 0.304534 O\n0.409626 0.890792 0.804534 O\n0.090096 0.606362 0.695421 O\n0.606362 0.090096 0.195421 O\n","nsites":44,"nelements":5,"elements":["Ca","Al","H","Cl","O"],"chemical_system":"Al-Ca-Cl-H-O","density":2.0364344601288304,"density_atomic":0.09612924879879146,"volume":457.7170897496202,"volume_molar":6.2646289607494685,"formula_full":"Ca4 Al2 H20 Cl2 O16","formula_reduced":"Ca2AlH10ClO8","formula_anonymous":"ABC2D8E10","energy":-251.3124404,"energy_per_atom":-5.711646372727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-239.0924404,"band_gap":4.3499,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.53e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:34.384000Z","spacegroup":9},{"id":"mp-1027714","created_at":"2022-09-04T14:39:10.323228Z","structure_string":"Mo3 W1 Se4 S4\n1.0\n1.626731 -2.817581 0.000000\n1.626731 2.817581 0.000000\n0.000000 0.000000 36.860572\nMo W Se S\n3 1 4 4\ndirect\n0.333333 0.666667 0.093898 Mo\n0.333333 0.666667 0.469662 Mo\n0.666667 0.333333 0.281821 Mo\n0.666667 0.333333 0.657539 W\n0.333333 0.666667 0.327859 Se\n0.666667 0.333333 0.047813 Se\n0.666667 0.333333 0.139999 Se\n0.333333 0.666667 0.235741 Se\n0.333333 0.666667 0.699571 S\n0.666667 0.333333 0.427769 S\n0.666667 0.333333 0.511577 S\n0.333333 0.666667 0.615499 S\n","nsites":12,"nelements":4,"elements":["Mo","W","Se","S"],"chemical_system":"Mo-S-Se-W","density":4.500352667744398,"density_atomic":0.03551379039595186,"volume":337.8969089530881,"volume_molar":16.957189567370005,"formula_full":"Mo3 W1 Se4 S4","formula_reduced":"Mo3W(SeS)4","formula_anonymous":"AB3C4D4","energy":-88.84717001,"energy_per_atom":-7.403930834166666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.94717001,"band_gap":0.6261000000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002951,"is_theoretical":true,"updated_at":"2021-11-28T01:34:40.301000Z","spacegroup":156},{"id":"mp-560717","created_at":"2022-09-04T14:39:09.496019Z","structure_string":"Ag12 C6 O18\n1.0\n4.690893 -8.124864 0.000000\n4.690893 8.124864 0.000000\n0.000000 0.000000 6.542503\nAg C O\n12 6 18\ndirect\n0.025048 0.677680 0.498336 Ag\n0.974952 0.652632 0.998336 Ag\n0.322320 0.347368 0.498336 Ag\n0.308823 0.972800 0.278403 Ag\n0.027200 0.336023 0.278403 Ag\n0.663977 0.691177 0.278403 Ag\n0.691177 0.663977 0.778403 Ag\n0.652632 0.974952 0.498336 Ag\n0.972800 0.308823 0.778403 Ag\n0.336023 0.027200 0.778403 Ag\n0.347368 0.322320 0.998336 Ag\n0.677680 0.025048 0.998336 Ag\n0.000000 0.000000 0.883747 C\n0.333333 0.666667 0.719974 C\n0.666667 0.333333 0.219974 C\n0.000000 0.000000 0.383747 C\n0.666667 0.333333 0.713571 C\n0.333333 0.666667 0.213571 C\n0.920049 0.840251 0.383578 O\n0.423994 0.826189 0.214104 O\n0.402195 0.576006 0.214104 O\n0.730370 0.237679 0.222181 O\n0.576006 0.402195 0.714104 O\n0.840251 0.920049 0.883578 O\n0.762321 0.492691 0.222181 O\n0.920202 0.079951 0.383578 O\n0.079798 0.159749 0.883578 O\n0.597805 0.173811 0.714104 O\n0.173811 0.597805 0.214104 O\n0.826189 0.423994 0.714104 O\n0.079951 0.920202 0.883578 O\n0.507309 0.269630 0.222181 O\n0.269630 0.507309 0.722181 O\n0.159749 0.079798 0.383578 O\n0.237679 0.730370 0.722181 O\n0.492691 0.762321 0.722181 O\n","nsites":36,"nelements":3,"elements":["Ag","C","O"],"chemical_system":"Ag-C-O","density":5.508874943164984,"density_atomic":0.07218665996869106,"volume":498.70710205478395,"volume_molar":8.342456573848873,"formula_full":"Ag12 C6 O18","formula_reduced":"Ag2CO3","formula_anonymous":"AB2C3","energy":-216.82329802,"energy_per_atom":-6.022869389444445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-204.45729802,"band_gap":0.7489999999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0050936,"is_theoretical":false,"updated_at":"2021-11-28T01:34:30.421000Z","spacegroup":159},{"id":"mp-570887","created_at":"2022-09-04T14:39:10.630020Z","structure_string":"K4 Ag4 Sn2 Se8\n1.0\n6.017349 0.000000 0.000000\n0.000000 7.691267 0.000000\n0.000000 5.041886 11.413933\nK Ag Sn Se\n4 4 2 8\ndirect\n0.521577 0.000000 0.250000 K\n0.000000 0.000000 0.000000 K\n0.478423 0.000000 0.750000 K\n0.000000 0.000000 0.500000 K\n0.750027 0.500949 0.031862 Ag\n0.249973 0.500949 0.531862 Ag\n0.249973 0.499051 0.968138 Ag\n0.750027 0.499051 0.468138 Ag\n0.249203 0.500000 0.250000 Sn\n0.750797 0.500000 0.750000 Sn\n0.030875 0.733204 0.311394 Se\n0.529813 0.266670 0.926419 Se\n0.470187 0.733330 0.073581 Se\n0.529813 0.733330 0.573581 Se\n0.030875 0.266796 0.188606 Se\n0.470187 0.266670 0.426419 Se\n0.969125 0.733204 0.811394 Se\n0.969125 0.266796 0.688606 Se\n","nsites":18,"nelements":4,"elements":["K","Ag","Sn","Se"],"chemical_system":"Ag-K-Se-Sn","density":4.57994335662116,"density_atomic":0.03407486134657616,"volume":528.2486645190307,"volume_molar":17.673265633420115,"formula_full":"K4 Ag4 Sn2 Se8","formula_reduced":"K2Ag2SnSe4","formula_anonymous":"AB2C2D4","energy":-67.01230584,"energy_per_atom":-3.72290588,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.23630584,"band_gap":0.8472000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0016741,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.657000Z","spacegroup":13},{"id":"mp-1177582","created_at":"2022-09-04T14:39:08.260490Z","structure_string":"Li6 V6 P16 O58\n1.0\n4.893372 8.454436 0.000000\n-4.893372 8.454436 0.000000\n0.000000 0.140317 14.554857\nLi V P O\n6 6 16 58\ndirect\n0.322073 0.911129 0.554656 Li\n0.911129 0.322073 0.054656 Li\n0.772897 0.907509 0.059438 Li\n0.907509 0.772897 0.559438 Li\n0.069549 0.947126 0.010922 Li\n0.947126 0.069549 0.510922 Li\n0.998209 0.437374 0.253004 V\n0.001001 0.560376 0.747160 V\n0.437374 0.998209 0.753004 V\n0.560376 0.001001 0.247160 V\n0.439413 0.562485 0.247619 V\n0.562485 0.439413 0.747619 V\n0.303836 0.776348 0.840728 P\n0.312943 0.909424 0.340097 P\n0.776348 0.303836 0.340728 P\n0.671661 0.664386 0.132730 P\n0.664386 0.671661 0.632730 P\n0.909424 0.312943 0.840097 P\n0.086500 0.216453 0.662555 P\n0.776919 0.907989 0.842690 P\n0.216453 0.086500 0.162555 P\n0.907989 0.776919 0.342690 P\n0.087643 0.695577 0.167226 P\n0.333639 0.333049 0.361499 P\n0.333049 0.333639 0.861499 P\n0.221012 0.696077 0.660284 P\n0.695577 0.087643 0.667226 P\n0.696077 0.221012 0.160284 P\n0.212462 0.796286 0.580780 O\n0.346118 0.738617 0.326881 O\n0.196216 0.005902 0.083099 O\n0.344718 0.911288 0.826323 O\n0.458995 0.616735 0.827112 O\n0.526712 0.663120 0.180088 O\n0.616735 0.458995 0.327112 O\n0.796286 0.212462 0.080780 O\n0.738617 0.346118 0.826881 O\n0.514624 0.818965 0.674910 O\n0.470999 0.909733 0.320076 O\n0.663120 0.526712 0.680088 O\n0.676659 0.657131 0.030960 O\n0.657131 0.676659 0.530960 O\n0.818965 0.514624 0.174910 O\n0.619102 0.908398 0.825218 O\n0.671833 0.815558 0.169674 O\n0.911288 0.344718 0.326323 O\n0.011870 0.195884 0.758459 O\n0.005902 0.196216 0.583099 O\n0.977279 0.243070 0.930619 O\n0.909733 0.470999 0.820076 O\n0.815558 0.671833 0.669674 O\n0.083440 0.263393 0.165264 O\n0.908398 0.619102 0.325218 O\n0.739015 0.915735 0.322509 O\n0.195884 0.011870 0.258459 O\n0.243070 0.977279 0.430619 O\n0.802808 0.998871 0.589287 O\n0.263393 0.083440 0.665264 O\n0.076394 0.380431 0.671135 O\n0.915735 0.739015 0.822509 O\n0.182821 0.337339 0.318666 O\n0.076970 0.543082 0.175215 O\n0.998871 0.802808 0.089287 O\n0.965963 0.786916 0.434673 O\n0.017051 0.788624 0.263561 O\n0.085200 0.655849 0.659122 O\n0.337339 0.182821 0.818666 O\n0.380431 0.076394 0.171135 O\n0.183843 0.476579 0.813642 O\n0.325885 0.336838 0.962544 O\n0.336838 0.325885 0.462544 O\n0.336213 0.477588 0.316895 O\n0.543082 0.076970 0.675215 O\n0.476579 0.183843 0.313642 O\n0.263010 0.653128 0.168033 O\n0.194327 0.793383 0.754044 O\n0.213832 0.796604 0.925907 O\n0.381244 0.540468 0.672524 O\n0.477588 0.336213 0.816895 O\n0.540468 0.381244 0.172524 O\n0.655849 0.085200 0.159122 O\n0.786916 0.965963 0.934673 O\n0.788624 0.017051 0.763561 O\n0.653128 0.263010 0.668033 O\n0.796604 0.213832 0.425907 O\n0.793383 0.194327 0.254044 O\n","nsites":86,"nelements":4,"elements":["Li","V","P","O"],"chemical_system":"Li-O-P-V","density":2.441730369663694,"density_atomic":0.07141141509878267,"volume":1204.2892565710551,"volume_molar":8.433022580030986,"formula_full":"Li6 V6 P16 O58","formula_reduced":"Li3V3P8O29","formula_anonymous":"A3B3C8D29","energy":-657.60700662,"energy_per_atom":-7.6465931002325584,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-607.56100662,"band_gap":1.2238,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.72e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.374000Z","spacegroup":9},{"id":"mp-772206","created_at":"2022-09-04T14:39:13.637500Z","structure_string":"Hg4 W4 O14\n1.0\n7.279047 0.257891 0.029058\n3.163016 6.700550 0.050135\n3.450230 2.480612 7.309760\nHg W O\n4 4 14\ndirect\n0.174957 0.321478 0.373708 Hg\n0.372588 0.176303 0.621163 Hg\n0.627412 0.823697 0.378837 Hg\n0.825043 0.678522 0.626292 Hg\n0.325916 0.858539 0.117783 W\n0.164710 0.646795 0.874666 W\n0.835290 0.353205 0.125334 W\n0.674084 0.141461 0.882217 W\n0.102609 0.115567 0.051271 O\n0.025859 0.452821 0.154424 O\n0.465218 0.002165 0.161775 O\n0.180002 0.755173 0.345019 O\n0.710828 0.281587 0.007670 O\n0.238029 0.810818 0.645982 O\n0.597156 0.605391 0.143110 O\n0.402844 0.394609 0.856890 O\n0.761971 0.189182 0.354018 O\n0.289172 0.718413 0.992330 O\n0.819998 0.244827 0.654981 O\n0.534782 0.997835 0.838225 O\n0.974141 0.547179 0.845576 O\n0.897391 0.884433 0.948729 O\n","nsites":22,"nelements":3,"elements":["Hg","W","O"],"chemical_system":"Hg-O-W","density":8.376056721184753,"density_atomic":0.06299098202766593,"volume":349.25634260373175,"volume_molar":9.560322074920263,"formula_full":"Hg4 W4 O14","formula_reduced":"Hg2W2O7","formula_anonymous":"A2B2C7","energy":-159.96209492,"energy_per_atom":-7.271004314545454,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-132.59209492,"band_gap":2.0519,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001871,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.937000Z","spacegroup":2},{"id":"mp-1221910","created_at":"2022-09-04T14:39:16.118206Z","structure_string":"Na4 Mg2 B24 H32 O56\n1.0\n0.000000 7.571229 0.000000\n-0.021130 0.000000 7.835403\n18.895590 0.000000 -2.593498\nNa Mg B H O\n4 2 24 32 56\ndirect\n0.174957 0.290220 0.663200 Na\n0.674957 0.709780 0.836800 Na\n0.825043 0.709780 0.336800 Na\n0.325043 0.290220 0.163200 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.457912 0.254401 0.973390 B\n0.957912 0.745599 0.526610 B\n0.542088 0.745599 0.026610 B\n0.042088 0.254401 0.473390 B\n0.344194 0.986604 0.757198 B\n0.844194 0.013396 0.742802 B\n0.655806 0.013396 0.242802 B\n0.155806 0.986604 0.257198 B\n0.305463 0.028905 0.887887 B\n0.805463 0.971095 0.612113 B\n0.694537 0.971095 0.112113 B\n0.194537 0.028905 0.387887 B\n0.155406 0.324814 0.934962 B\n0.655406 0.675186 0.565038 B\n0.844594 0.675186 0.065038 B\n0.344594 0.324814 0.434962 B\n0.097402 0.181990 0.802088 B\n0.597402 0.818010 0.697912 B\n0.902598 0.818010 0.197912 B\n0.402598 0.181990 0.302088 B\n0.052227 0.495653 0.840761 B\n0.552227 0.504347 0.659239 B\n0.947773 0.504347 0.159239 B\n0.447773 0.495653 0.340761 B\n0.266623 0.829415 0.944555 H\n0.766623 0.170585 0.555445 H\n0.733377 0.170585 0.055445 H\n0.233377 0.829415 0.444555 H\n0.346981 0.984306 0.623234 H\n0.846981 0.015694 0.876766 H\n0.653019 0.015694 0.376766 H\n0.153019 0.984306 0.123234 H\n0.012692 0.653873 0.980613 H\n0.512692 0.346127 0.519387 H\n0.987308 0.346127 0.019387 H\n0.487308 0.653873 0.480613 H\n0.054922 0.750801 0.855867 H\n0.554922 0.249199 0.644133 H\n0.945078 0.249199 0.144133 H\n0.445078 0.750801 0.355867 H\n0.179480 0.982997 0.573012 H\n0.679480 0.017003 0.926988 H\n0.820520 0.017003 0.426988 H\n0.320520 0.982997 0.073012 H\n0.978071 0.595500 0.672978 H\n0.478071 0.404500 0.827022 H\n0.021929 0.404500 0.327022 H\n0.521929 0.595500 0.172978 H\n0.375461 0.576816 0.972013 H\n0.875461 0.423184 0.527987 H\n0.624539 0.423184 0.027987 H\n0.124539 0.576816 0.472013 H\n0.164712 0.669561 0.684009 H\n0.664712 0.330439 0.815991 H\n0.835288 0.330439 0.315991 H\n0.335288 0.669561 0.184009 H\n0.451219 0.092854 0.935526 O\n0.951219 0.907146 0.564474 O\n0.548781 0.907146 0.064474 O\n0.048781 0.092854 0.435526 O\n0.032243 0.255029 0.982748 O\n0.532243 0.744971 0.517252 O\n0.967757 0.744971 0.017252 O\n0.467757 0.255029 0.482748 O\n0.190102 0.183332 0.873435 O\n0.690102 0.816668 0.626565 O\n0.809898 0.816668 0.126565 O\n0.309898 0.183332 0.373435 O\n0.189325 0.913082 0.922875 O\n0.689325 0.086918 0.577125 O\n0.810675 0.086918 0.077125 O\n0.310675 0.913082 0.422875 O\n0.297759 0.036440 0.582101 O\n0.797759 0.963560 0.917899 O\n0.702241 0.963560 0.417899 O\n0.202241 0.036440 0.082101 O\n0.432532 0.916018 0.696613 O\n0.932532 0.083982 0.803387 O\n0.567468 0.083982 0.303387 O\n0.067468 0.916018 0.196613 O\n0.059544 0.358005 0.788533 O\n0.559544 0.641995 0.711467 O\n0.940456 0.641995 0.211467 O\n0.440456 0.358005 0.288533 O\n0.085511 0.480571 0.910369 O\n0.585511 0.519428 0.589631 O\n0.914489 0.519428 0.089631 O\n0.414489 0.480571 0.410369 O\n0.378986 0.940281 0.822500 O\n0.878986 0.059719 0.677500 O\n0.621014 0.059719 0.177500 O\n0.121014 0.940281 0.322500 O\n0.216894 0.105308 0.747299 O\n0.716894 0.894692 0.752701 O\n0.783106 0.894692 0.252701 O\n0.283106 0.105308 0.247299 O\n0.096812 0.582948 0.653291 O\n0.596812 0.417052 0.846709 O\n0.903188 0.417052 0.346709 O\n0.403188 0.582948 0.153291 O\n0.325483 0.373194 0.969835 O\n0.825483 0.626806 0.530165 O\n0.674517 0.626806 0.030165 O\n0.174517 0.373194 0.469835 O\n0.007897 0.654960 0.821517 O\n0.507897 0.345040 0.678483 O\n0.992103 0.345040 0.178483 O\n0.492103 0.654960 0.321517 O\n0.400135 0.703891 0.981849 O\n0.900135 0.296109 0.518151 O\n0.599865 0.296109 0.018151 O\n0.099865 0.703891 0.481849 O\n","nsites":118,"nelements":5,"elements":["Na","Mg","B","H","O"],"chemical_system":"B-H-Mg-Na-O","density":1.9683516387622937,"density_atomic":0.10530636170890252,"volume":1120.540089744876,"volume_molar":5.718686565819216,"formula_full":"Na4 Mg2 B24 H32 O56","formula_reduced":"Na2MgB12(H4O7)4","formula_anonymous":"AB2C12D16E28","energy":-814.57920518,"energy_per_atom":-6.9032136032203395,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-776.10720518,"band_gap":4.9665,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.000388,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.038000Z","spacegroup":14},{"id":"mp-15840","created_at":"2022-09-04T14:48:27.902974Z","structure_string":"Ba3 B3 P3 O15\n1.0\n3.614313 -6.260173 0.000000\n3.614313 6.260173 0.000000\n0.000000 0.000000 7.062929\nBa B P O\n3 3 3 15\ndirect\n0.606778 0.606778 0.000000 Ba\n0.000000 0.393222 0.666667 Ba\n0.393222 0.000000 0.333333 Ba\n0.092866 0.092866 0.000000 B\n0.000000 0.907134 0.666667 B\n0.907134 0.000000 0.333333 B\n0.612389 0.612389 0.500000 P\n0.000000 0.387611 0.166667 P\n0.387611 0.000000 0.833333 P\n0.857434 0.425456 0.034258 O\n0.574544 0.431978 0.367591 O\n0.568022 0.142566 0.700924 O\n0.960363 0.000000 0.833333 O\n0.000000 0.960363 0.166667 O\n0.039637 0.039637 0.500000 O\n0.320414 0.138586 0.963819 O\n0.861414 0.181827 0.297153 O\n0.818173 0.679586 0.630486 O\n0.181827 0.861414 0.702847 O\n0.679586 0.818173 0.369514 O\n0.138586 0.320414 0.036181 O\n0.425456 0.857434 0.965742 O\n0.142566 0.568022 0.299076 O\n0.431978 0.574544 0.632409 O\n","nsites":24,"nelements":4,"elements":["Ba","B","P","O"],"chemical_system":"B-Ba-O-P","density":4.03855052304492,"density_atomic":0.07509038146553408,"volume":319.61483656885963,"volume_molar":8.019856395008617,"formula_full":"Ba3 B3 P3 O15","formula_reduced":"BaBPO5","formula_anonymous":"ABCD5","energy":-191.06572925,"energy_per_atom":-7.961072052083334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-180.76072925,"band_gap":5.503299999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0019346,"is_theoretical":false,"updated_at":"2021-11-28T01:39:20.785000Z","spacegroup":152},{"id":"mp-1036840","created_at":"2022-09-04T14:39:08.273195Z","structure_string":"Mg30 Cd1 Ni1 O32\n1.0\n8.555805 0.000000 0.000000\n0.000000 8.555805 0.000000\n0.000000 0.000000 8.559226\nMg Cd Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251842 0.246977 Mg\n0.000000 0.251842 0.753023 Mg\n0.000000 0.748158 0.246977 Mg\n0.000000 0.748158 0.753023 Mg\n0.500000 0.249996 0.249584 Mg\n0.500000 0.249996 0.750416 Mg\n0.500000 0.750004 0.249584 Mg\n0.500000 0.750004 0.750416 Mg\n0.251842 0.000000 0.246977 Mg\n0.251842 0.000000 0.753023 Mg\n0.249996 0.500000 0.249584 Mg\n0.249996 0.500000 0.750416 Mg\n0.748158 0.000000 0.246977 Mg\n0.748158 0.000000 0.753023 Mg\n0.750004 0.500000 0.249584 Mg\n0.750004 0.500000 0.750416 Mg\n0.249445 0.249445 0.000000 Mg\n0.252299 0.252299 0.500000 Mg\n0.249445 0.750555 0.000000 Mg\n0.252299 0.747701 0.500000 Mg\n0.750555 0.249445 0.000000 Mg\n0.747701 0.252299 0.500000 Mg\n0.750555 0.750555 0.000000 Mg\n0.747701 0.747701 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ni\n0.253133 0.000000 0.000000 O\n0.263744 0.000000 0.500000 O\n0.250295 0.500000 0.000000 O\n0.251977 0.500000 0.500000 O\n0.746867 0.000000 0.000000 O\n0.736256 0.000000 0.500000 O\n0.749705 0.500000 0.000000 O\n0.748023 0.500000 0.500000 O\n0.249373 0.249373 0.250103 O\n0.249373 0.249373 0.749897 O\n0.249373 0.750627 0.250103 O\n0.249373 0.750627 0.749897 O\n0.750627 0.249373 0.250103 O\n0.750627 0.249373 0.749897 O\n0.750627 0.750627 0.250103 O\n0.750627 0.750627 0.749897 O\n0.000000 0.000000 0.236224 O\n0.000000 0.000000 0.763776 O\n0.000000 0.500000 0.247797 O\n0.000000 0.500000 0.752203 O\n0.500000 0.000000 0.247797 O\n0.500000 0.000000 0.752203 O\n0.500000 0.500000 0.249463 O\n0.500000 0.500000 0.750537 O\n0.000000 0.253133 0.000000 O\n0.000000 0.263744 0.500000 O\n0.000000 0.746867 0.000000 O\n0.000000 0.736256 0.500000 O\n0.500000 0.250295 0.000000 O\n0.500000 0.251977 0.500000 O\n0.500000 0.749705 0.000000 O\n0.500000 0.748023 0.500000 O\n","nsites":64,"nelements":4,"elements":["Mg","Cd","Ni","O"],"chemical_system":"Cd-Mg-Ni-O","density":3.7428280905299665,"density_atomic":0.1021465551208706,"volume":626.5507429425146,"volume_molar":5.89558869887875,"formula_full":"Mg30 Cd1 Ni1 O32","formula_reduced":"Mg30CdNiO32","formula_anonymous":"ABC30D32","energy":-400.63527889,"energy_per_atom":-6.25992623265625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-376.11027889,"band_gap":3.3895,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.0058562,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.687000Z","spacegroup":123},{"id":"mp-1035195","created_at":"2022-09-04T14:39:14.293296Z","structure_string":"Mg14 V1 Zn1 O16\n1.0\n8.549451 0.000000 0.000000\n0.000000 8.549451 0.000000\n0.000000 0.000000 4.281774\nMg V Zn O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.250052 0.500000 Mg\n0.000000 0.749948 0.500000 Mg\n0.500000 0.249001 0.500000 Mg\n0.500000 0.750999 0.500000 Mg\n0.250052 -0.000000 0.500000 Mg\n0.249001 0.500000 0.500000 Mg\n0.749948 0.000000 0.500000 Mg\n0.750999 0.500000 0.500000 Mg\n0.249521 0.249521 0.000000 Mg\n0.249521 0.750479 0.000000 Mg\n0.750479 0.249521 -0.000000 Mg\n0.750479 0.750479 0.000000 Mg\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Zn\n0.253098 0.000000 0.000000 O\n0.245206 0.500000 0.000000 O\n0.746902 -0.000000 0.000000 O\n0.754794 0.500000 0.000000 O\n0.250005 0.250005 0.500000 O\n0.250005 0.749995 0.500000 O\n0.749995 0.250005 0.500000 O\n0.749995 0.749995 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253098 -0.000000 O\n0.000000 0.746902 0.000000 O\n0.500000 0.245206 0.000000 O\n0.500000 0.754794 0.000000 O\n","nsites":32,"nelements":4,"elements":["Mg","V","Zn","O"],"chemical_system":"Mg-O-V-Zn","density":3.780953729885864,"density_atomic":0.10224681357543454,"volume":312.96818825939636,"volume_molar":5.889807759688326,"formula_full":"Mg14 V1 Zn1 O16","formula_reduced":"Mg14VZnO16","formula_anonymous":"ABC14D16","energy":-204.7683883,"energy_per_atom":-6.399012134375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-192.0763883,"band_gap":3.0656,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.9999997,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.513000Z","spacegroup":123}]}