{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=10231","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=10229","results":[{"id":"mp-2773","created_at":"2022-09-04T14:46:55.333258Z","structure_string":"Be1 Co1\n1.0\n2.591899 0.000000 0.000000\n0.000000 2.591899 0.000000\n0.000000 0.000000 2.591899\nBe Co\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Co\n","nsites":2,"nelements":2,"elements":["Be","Co"],"chemical_system":"Be-Co","density":6.479698337891547,"density_atomic":0.1148618411127691,"volume":17.41222307272995,"volume_molar":5.242942914424973,"formula_full":"Be1 Co1","formula_reduced":"BeCo","formula_anonymous":"AB","energy":-11.45948122,"energy_per_atom":-5.72974061,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.45948122,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4027209,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.974000Z","spacegroup":221},{"id":"mp-755112","created_at":"2022-09-04T14:46:55.188660Z","structure_string":"Li5 Mn3 P4 O16\n1.0\n4.778429 -0.036251 0.000035\n-0.079355 10.546948 0.000054\n0.000045 0.000030 6.009612\nLi Mn P O\n5 3 4 16\ndirect\n0.998355 0.011293 0.007713 Li\n0.998395 0.011305 0.492283 Li\n0.492329 0.493552 0.492472 Li\n0.492388 0.493548 0.007518 Li\n0.983546 0.279054 0.249993 Li\n0.016526 0.721253 0.750179 Mn\n0.501215 0.223491 0.749962 Mn\n0.510188 0.782374 0.250036 Mn\n0.078533 0.589456 0.250023 P\n0.427656 0.096493 0.249978 P\n0.589432 0.908990 0.750000 P\n0.908648 0.403499 0.749986 P\n0.193324 0.454069 0.249927 O\n0.216474 0.662126 0.046248 O\n0.216434 0.662046 0.453854 O\n0.228462 0.399904 0.749962 O\n0.269396 0.904251 0.749975 O\n0.299232 0.164624 0.039820 O\n0.299224 0.164648 0.460112 O\n0.290581 0.960706 0.250002 O\n0.717462 0.045327 0.749951 O\n0.722496 0.838090 0.545866 O\n0.722453 0.838149 0.954191 O\n0.746890 0.095672 0.249981 O\n0.757299 0.596586 0.249983 O\n0.766621 0.330102 0.549128 O\n0.766648 0.330075 0.950836 O\n0.789789 0.539317 0.750018 O\n","nsites":28,"nelements":4,"elements":["Li","Mn","P","O"],"chemical_system":"Li-Mn-O-P","density":3.1768553297943134,"density_atomic":0.09245373182526107,"volume":302.85418930325517,"volume_molar":6.513680563356746,"formula_full":"Li5 Mn3 P4 O16","formula_reduced":"Li5Mn3(PO4)4","formula_anonymous":"A3B4C5D16","energy":-211.06903184,"energy_per_atom":-7.538179708571429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-195.07303184,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.0003279,"is_theoretical":true,"updated_at":"2021-11-28T01:37:45.042000Z","spacegroup":6},{"id":"mp-989559","created_at":"2022-09-04T14:46:55.301666Z","structure_string":"Cs2 Na1 Li1 F6\n1.0\n0.000000 4.416457 4.416457\n4.416457 0.000000 4.416457\n4.416457 4.416457 0.000000\nCs Na Li F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Li\n0.234991 0.765009 0.765009 F\n0.234991 0.765009 0.234991 F\n0.765009 0.234991 0.765009 F\n0.765009 0.765009 0.234991 F\n0.234991 0.234991 0.765009 F\n0.765009 0.234991 0.234991 F\n","nsites":10,"nelements":4,"elements":["Cs","Na","Li","F"],"chemical_system":"Cs-F-Li-Na","density":3.9490902970500383,"density_atomic":0.058042750614594574,"volume":172.28680402140603,"volume_molar":10.375353849074411,"formula_full":"Cs2 Na1 Li1 F6","formula_reduced":"Cs2NaLiF6","formula_anonymous":"ABC2D6","energy":-40.8296712,"energy_per_atom":-4.08296712,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.0576712,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9990778,"is_theoretical":true,"updated_at":"2021-11-28T01:37:46.606000Z","spacegroup":225},{"id":"mp-1245457","created_at":"2022-09-04T14:46:55.322462Z","structure_string":"Cr10 Ge4 N12\n1.0\n5.923791 0.446473 -0.244562\n-2.937846 4.689165 0.000000\n-2.746316 -1.720617 9.837775\nCr Ge N\n10 4 12\ndirect\n0.023831 0.842206 0.923405 Cr\n0.976169 0.818375 0.576595 Cr\n0.976169 0.157794 0.076595 Cr\n0.023831 0.181625 0.423405 Cr\n0.436410 0.276155 0.679808 Cr\n0.563590 0.839745 0.820192 Cr\n0.563590 0.723845 0.320192 Cr\n0.436410 0.160255 0.179808 Cr\n0.000000 0.342580 0.750000 Cr\n0.000000 0.657420 0.250000 Cr\n0.494128 0.718496 0.562434 Ge\n0.505872 0.224367 0.937566 Ge\n0.505872 0.281504 0.437566 Ge\n0.494128 0.775633 0.062434 Ge\n0.064761 0.193745 0.610994 N\n0.935239 0.128984 0.889006 N\n0.935239 0.806255 0.389006 N\n0.064761 0.871016 0.110994 N\n0.347206 0.896410 0.642671 N\n0.652794 0.549204 0.857329 N\n0.652794 0.103590 0.357329 N\n0.347206 0.450796 0.142671 N\n0.773520 0.443698 0.627872 N\n0.226480 0.670178 0.872128 N\n0.226480 0.556302 0.372128 N\n0.773520 0.329822 0.127872 N\n","nsites":26,"nelements":3,"elements":["Cr","Ge","N"],"chemical_system":"Cr-Ge-N","density":5.766760843199495,"density_atomic":0.09226784102435677,"volume":281.78832095070425,"volume_molar":6.526803589573839,"formula_full":"Cr10 Ge4 N12","formula_reduced":"Cr5(GeN3)2","formula_anonymous":"A2B5C6","energy":-220.4781871,"energy_per_atom":-8.479930273076924,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-216.1461871,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.888256,"is_theoretical":true,"updated_at":"2021-11-28T01:37:44.825000Z","spacegroup":15},{"id":"mp-1187436","created_at":"2022-09-04T14:46:55.323989Z","structure_string":"Ti2 Cu1 Re1\n1.0\n0.000000 3.100487 3.100487\n3.100487 0.000000 3.100487\n3.100487 3.100487 0.000000\nTi Cu Re\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Re\n","nsites":4,"nelements":3,"elements":["Ti","Cu","Re"],"chemical_system":"Cu-Re-Ti","density":9.624120853432473,"density_atomic":0.06710273960021727,"volume":59.61008483157442,"volume_molar":8.974508039282052,"formula_full":"Ti2 Cu1 Re1","formula_reduced":"Ti2CuRe","formula_anonymous":"ABC2","energy":-33.41795361,"energy_per_atom":-8.3544884025,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.41795361,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000435,"is_theoretical":true,"updated_at":"2021-11-28T01:37:45.110000Z","spacegroup":225},{"id":"mp-1518216","created_at":"2022-09-04T14:46:55.338941Z","structure_string":"K4 Ca4 Ce4 Bi4 O24\n1.0\n8.549238 0.000000 0.000000\n0.000000 8.528393 0.000000\n0.000000 0.000000 8.456467\nK Ca Ce Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 -0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n-0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.250000 Ce\n0.750000 0.250000 0.750000 Ce\n0.250000 0.750000 0.750000 Ce\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993438 0.207464 0.304016 O\n0.006562 0.792536 0.304016 O\n0.006562 0.207464 0.695984 O\n0.993438 0.792536 0.695984 O\n0.273901 0.996536 0.286167 O\n0.273901 0.003464 0.713833 O\n0.726099 0.003464 0.286167 O\n0.726099 0.996536 0.713833 O\n0.196848 0.202234 0.993451 O\n0.803152 0.202234 0.006549 O\n0.196848 0.797766 0.006549 O\n0.803152 0.797766 0.993451 O\n0.506562 0.292536 0.195984 O\n0.493438 0.707464 0.195984 O\n0.493438 0.292536 0.804016 O\n0.506562 0.707464 0.804016 O\n0.226099 0.503464 0.213833 O\n0.226099 0.496536 0.786167 O\n0.773901 0.496536 0.213833 O\n0.773901 0.503464 0.786167 O\n0.303152 0.297766 0.506549 O\n0.696848 0.297766 0.493451 O\n0.303152 0.702234 0.493451 O\n0.696848 0.702234 0.506549 O\n","nsites":40,"nelements":5,"elements":["K","Ca","Ce","Bi","O"],"chemical_system":"Bi-Ca-Ce-K-O","density":5.647806115918415,"density_atomic":0.06487485802043903,"volume":616.5716769260268,"volume_molar":9.282703567694446,"formula_full":"K4 Ca4 Ce4 Bi4 O24","formula_reduced":"KCaCeBiO6","formula_anonymous":"ABCDE6","energy":-274.57374331,"energy_per_atom":-6.86434358275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-258.08574331,"band_gap":1.6069999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.767000Z","spacegroup":48},{"id":"mp-548824","created_at":"2022-09-04T14:46:55.363896Z","structure_string":"Ba2 Tb2 O6\n1.0\n5.370686 -3.161856 0.000000\n5.370686 3.161856 0.000000\n3.509223 0.000000 5.150433\nBa Tb O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.250000 0.821752 0.678248 O\n0.678248 0.250000 0.821752 O\n0.821752 0.678248 0.250000 O\n0.750000 0.178248 0.321752 O\n0.321752 0.750000 0.178248 O\n0.178248 0.321752 0.750000 O\n","nsites":10,"nelements":3,"elements":["Ba","Tb","O"],"chemical_system":"Ba-O-Tb","density":6.535941394736451,"density_atomic":0.05716818621178053,"volume":174.9224640948871,"volume_molar":10.53407700865456,"formula_full":"Ba2 Tb2 O6","formula_reduced":"BaTbO3","formula_anonymous":"ABC3","energy":-74.02091136,"energy_per_atom":-7.402091136,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-69.89891136,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9982508,"is_theoretical":false,"updated_at":"2021-11-28T01:37:49.930000Z","spacegroup":167},{"id":"mp-1185152","created_at":"2022-09-04T14:46:55.386258Z","structure_string":"La3 Tb1\n1.0\n-2.618651 2.618651 5.282662\n2.618651 -2.618651 5.282662\n2.618651 2.618651 -5.282662\nLa Tb\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Tb\n","nsites":4,"nelements":2,"elements":["La","Tb"],"chemical_system":"La-Tb","density":6.59680020153335,"density_atomic":0.0276052657423318,"volume":144.89989110541785,"volume_molar":21.81518850863746,"formula_full":"La3 Tb1","formula_reduced":"La3Tb","formula_anonymous":"AB3","energy":-19.31590592,"energy_per_atom":-4.82897648,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.31590592,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.075974,"is_theoretical":true,"updated_at":"2021-11-28T01:37:42.965000Z","spacegroup":139},{"id":"mp-752762","created_at":"2022-09-04T14:46:56.856770Z","structure_string":"Li8 Mn4 F16\n1.0\n3.006816 0.000000 0.000000\n0.000000 9.180066 0.000000\n0.000000 0.000000 10.368278\nLi Mn F\n8 4 16\ndirect\n0.750000 0.073446 0.386568 Li\n0.750000 0.065941 0.884006 Li\n0.250000 0.434059 0.384006 Li\n0.250000 0.426554 0.886568 Li\n0.750000 0.573446 0.113432 Li\n0.750000 0.565941 0.615994 Li\n0.250000 0.934059 0.115994 Li\n0.250000 0.926554 0.613432 Li\n0.750000 0.250256 0.654126 Mn\n0.250000 0.249744 0.154126 Mn\n0.750000 0.750256 0.845874 Mn\n0.250000 0.749744 0.345874 Mn\n0.250000 0.030121 0.278339 F\n0.750000 0.096428 0.069727 F\n0.250000 0.128120 0.539271 F\n0.250000 0.214155 0.808750 F\n0.750000 0.285845 0.308750 F\n0.750000 0.371880 0.039271 F\n0.250000 0.403572 0.569727 F\n0.750000 0.469879 0.778339 F\n0.250000 0.530121 0.221661 F\n0.750000 0.596428 0.430273 F\n0.250000 0.628120 0.960729 F\n0.250000 0.714155 0.691250 F\n0.750000 0.785845 0.191250 F\n0.750000 0.871880 0.460729 F\n0.250000 0.903572 0.930273 F\n0.750000 0.969879 0.721661 F\n","nsites":28,"nelements":3,"elements":["Li","Mn","F"],"chemical_system":"F-Li-Mn","density":3.3609288820652576,"density_atomic":0.0978360120767466,"volume":286.19318598182076,"volume_molar":6.155341609054941,"formula_full":"Li8 Mn4 F16","formula_reduced":"Li2MnF4","formula_anonymous":"AB2C4","energy":-166.73143788,"energy_per_atom":-5.9546942099999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-152.66743788,"band_gap":4.7007,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.9998284,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.691000Z","spacegroup":62},{"id":"mp-27752","created_at":"2022-09-04T14:46:55.209860Z","structure_string":"Na12 Ge4 S14\n1.0\n5.284068 4.592048 0.000000\n-5.284068 4.592048 0.000000\n0.000000 3.884278 14.738861\nNa Ge S\n12 4 14\ndirect\n0.968409 0.260980 0.426475 Na\n0.739020 0.031591 0.073525 Na\n0.031591 0.739020 0.573525 Na\n0.260980 0.968409 0.926475 Na\n0.508197 0.952619 0.638843 Na\n0.047381 0.491803 0.861157 Na\n0.421338 0.578662 0.250000 Na\n0.578662 0.421338 0.750000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.491803 0.047381 0.361157 Na\n0.952619 0.508197 0.138843 Na\n0.238055 0.075249 0.139873 Ge\n0.924751 0.761945 0.360127 Ge\n0.761945 0.924751 0.860127 Ge\n0.075249 0.238055 0.639873 Ge\n0.794987 0.308731 0.605764 S\n0.205013 0.691269 0.394236 S\n0.865661 0.740102 0.971409 S\n0.259898 0.134339 0.528591 S\n0.134339 0.259898 0.028591 S\n0.740102 0.865661 0.471409 S\n0.757283 0.507102 0.320151 S\n0.492898 0.242717 0.179849 S\n0.242717 0.492898 0.679849 S\n0.507102 0.757283 0.820151 S\n0.961564 0.038436 0.250000 S\n0.038436 0.961564 0.750000 S\n0.308731 0.794987 0.105764 S\n0.691269 0.205013 0.894236 S\n","nsites":30,"nelements":3,"elements":["Na","Ge","S"],"chemical_system":"Ge-Na-S","density":2.3571919578908482,"density_atomic":0.04194232672890761,"volume":715.2679009417785,"volume_molar":14.35814660193709,"formula_full":"Na12 Ge4 S14","formula_reduced":"Na6Ge2S7","formula_anonymous":"A2B6C7","energy":-126.97091873000002,"energy_per_atom":-4.232363957666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-119.92891873,"band_gap":2.4264,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.001849,"is_theoretical":false,"updated_at":"2021-11-28T01:37:46.983000Z","spacegroup":15},{"id":"mp-7105","created_at":"2022-09-04T14:46:55.217107Z","structure_string":"Nd2 Si4\n1.0\n0.000000 3.865149 3.865149\n3.865149 0.000000 3.865149\n3.865149 3.865149 0.000000\nNd Si\n2 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Nd\n0.625000 0.625000 0.625000 Si\n0.125000 0.625000 0.625000 Si\n0.625000 0.125000 0.625000 Si\n0.625000 0.625000 0.125000 Si\n","nsites":6,"nelements":2,"elements":["Nd","Si"],"chemical_system":"Nd-Si","density":5.76336686288582,"density_atomic":0.05195442388240131,"volume":115.48583453799782,"volume_molar":11.591199189564874,"formula_full":"Nd2 Si4","formula_reduced":"NdSi2","formula_anonymous":"AB2","energy":-32.70172551,"energy_per_atom":-5.450287585000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.98572551,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004996,"is_theoretical":false,"updated_at":"2021-11-28T01:37:49.120000Z","spacegroup":227},{"id":"mp-20356","created_at":"2022-09-04T14:46:55.221985Z","structure_string":"Ce2 Sb1 O2\n1.0\n-1.997519 1.997519 6.419982\n1.997519 -1.997519 6.419982\n1.997519 1.997519 -6.419982\nCe Sb O\n2 1 2\ndirect\n0.655173 0.655173 0.000000 Ce\n0.344827 0.344827 0.000000 Ce\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Ce","Sb","O"],"chemical_system":"Ce-O-Sb","density":7.033216414898109,"density_atomic":0.04879713954846043,"volume":102.46502246375529,"volume_molar":12.341175765065929,"formula_full":"Ce2 Sb1 O2","formula_reduced":"Ce2SbO2","formula_anonymous":"AB2C2","energy":-40.772415730000006,"energy_per_atom":-8.154483146,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.20641573,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0002777,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.690000Z","spacegroup":139}]}