{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=10181","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=10179","results":[{"id":"mp-1214914","created_at":"2022-09-04T14:46:18.478455Z","structure_string":"Ba2 H4 C8 O16\n1.0\n2.368132 9.590104 0.000000\n-2.368132 9.590104 0.000000\n0.000000 5.243089 10.783505\nBa H C O\n2 4 8 16\ndirect\n0.858261 0.141739 0.750000 Ba\n0.141739 0.858261 0.250000 Ba\n0.196023 0.129255 0.714422 H\n0.803977 0.870745 0.285578 H\n0.870745 0.803977 0.785578 H\n0.129255 0.196023 0.214422 H\n0.716689 0.865206 0.081338 C\n0.283311 0.134794 0.918662 C\n0.134794 0.283311 0.418662 C\n0.865206 0.716689 0.581338 C\n0.407828 0.646344 0.505715 C\n0.592172 0.353656 0.494285 C\n0.353656 0.592172 0.994285 C\n0.646344 0.407828 0.005715 C\n0.227818 0.285225 0.828389 O\n0.772182 0.714775 0.171611 O\n0.714775 0.772182 0.671611 O\n0.285225 0.227818 0.328389 O\n0.712453 0.162105 0.587353 O\n0.287547 0.837895 0.412647 O\n0.837895 0.287547 0.912647 O\n0.162105 0.712453 0.087353 O\n0.654315 0.018545 0.989949 O\n0.345685 0.981455 0.010051 O\n0.981455 0.345685 0.510051 O\n0.018545 0.654315 0.489949 O\n0.394546 0.666188 0.609621 O\n0.605454 0.333812 0.390379 O\n0.333812 0.605454 0.890379 O\n0.666188 0.394546 0.109621 O\n","nsites":30,"nelements":4,"elements":["Ba","H","C","O"],"chemical_system":"Ba-C-H-O","density":2.138431242304921,"density_atomic":0.06124943568801115,"volume":489.80043102457745,"volume_molar":9.832157133128922,"formula_full":"Ba2 H4 C8 O16","formula_reduced":"BaH2(CO2)4","formula_anonymous":"AB2C4D8","energy":-212.95332062,"energy_per_atom":-7.098444020666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-201.24532062,"band_gap":2.1749,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0004335,"is_theoretical":true,"updated_at":"2021-11-28T01:37:20.341000Z","spacegroup":15},{"id":"mp-4511","created_at":"2022-09-04T14:46:18.699429Z","structure_string":"La2 S1 O2\n1.0\n2.032072 -3.519652 0.000000\n2.032072 3.519652 0.000000\n0.000000 0.000000 6.962452\nLa S O\n2 1 2\ndirect\n0.666667 0.333333 0.780203 La\n0.333333 0.666667 0.219797 La\n0.000000 0.000000 0.500000 S\n0.666667 0.333333 0.128169 O\n0.333333 0.666667 0.871831 O\n","nsites":5,"nelements":3,"elements":["La","S","O"],"chemical_system":"La-O-S","density":5.700134244740708,"density_atomic":0.050204075891344756,"volume":99.5935073244124,"volume_molar":11.99532239779405,"formula_full":"La2 S1 O2","formula_reduced":"La2SO2","formula_anonymous":"AB2C2","energy":-41.6970903,"energy_per_atom":-8.33941806,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.8200903,"band_gap":3.064000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.1e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:37:24.445000Z","spacegroup":164},{"id":"mp-1517855","created_at":"2022-09-04T14:46:18.457754Z","structure_string":"Ba8 Ce4 W4 O24\n1.0\n8.614031 0.000000 0.000000\n0.000000 8.614031 -0.000000\n-0.000000 0.000000 8.614031\nBa Ce W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.232579 0.265697 0.485937 O\n0.232579 0.734303 0.514063 O\n0.767421 0.265697 0.514063 O\n0.767421 0.734303 0.485937 O\n0.265697 0.485937 0.232579 O\n0.734303 0.514063 0.232579 O\n0.265697 0.514063 0.767421 O\n0.734303 0.485937 0.767421 O\n0.485937 0.232579 0.265697 O\n0.514063 0.232579 0.734303 O\n0.514063 0.767421 0.265697 O\n0.485937 0.767421 0.734303 O\n0.267421 0.234303 0.014063 O\n0.267421 0.765697 0.985937 O\n0.732579 0.234303 0.985937 O\n0.732579 0.765697 0.014063 O\n0.234303 0.014063 0.267421 O\n0.765697 0.985937 0.267421 O\n0.234303 0.985937 0.732579 O\n0.765697 0.014063 0.732579 O\n0.014063 0.267421 0.234303 O\n0.985937 0.267421 0.765697 O\n0.985937 0.732579 0.234303 O\n0.014063 0.732579 0.765697 O\n","nsites":40,"nelements":4,"elements":["Ba","Ce","W","O"],"chemical_system":"Ba-Ce-O-W","density":7.218194465763327,"density_atomic":0.0625807408640371,"volume":639.1742802614623,"volume_molar":9.622993714765538,"formula_full":"Ba8 Ce4 W4 O24","formula_reduced":"Ba2CeWO6","formula_anonymous":"ABC2D6","energy":-331.80555802000003,"energy_per_atom":-8.2951389505,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-297.56555802,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9999998,"is_theoretical":true,"updated_at":"2021-11-28T01:37:30.410000Z","spacegroup":201},{"id":"mp-1096605","created_at":"2022-09-04T14:46:18.471084Z","structure_string":"Ga1 Fe1 Ru2\n1.0\n-4.625808 5.939388 7.269073\n4.625808 -5.939388 7.269073\n4.625808 5.939388 -7.269073\nGa Fe Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Fe\n0.000000 0.242430 0.242430 Ru\n0.000000 0.757570 0.757570 Ru\n","nsites":4,"nelements":3,"elements":["Ga","Fe","Ru"],"chemical_system":"Fe-Ga-Ru","density":0.6811893027576158,"density_atomic":0.0050071623113628685,"volume":798.8556693923638,"volume_molar":120.27053220012095,"formula_full":"Ga1 Fe1 Ru2","formula_reduced":"GaFeRu2","formula_anonymous":"ABC2","energy":-17.5737584,"energy_per_atom":-4.3934396,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.5737584,"band_gap":0.0102000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.1173583,"is_theoretical":true,"updated_at":"2021-11-28T01:37:25.002000Z","spacegroup":71},{"id":"mp-1234110","created_at":"2022-09-04T14:46:18.532888Z","structure_string":"Mg1 V6 H6 O18\n1.0\n5.044842 -0.040486 -1.223852\n-0.041481 9.189098 0.129213\n-1.004733 0.123153 8.221370\nMg V H O\n1 6 6 18\ndirect\n0.231533 0.576298 0.361989 Mg\n0.471668 0.422151 0.147384 V\n0.516533 0.953798 0.832891 V\n0.499386 0.547144 0.811075 V\n0.502855 0.055582 0.179408 V\n0.959247 0.247941 0.080776 V\n0.085600 0.746751 0.945755 V\n0.109932 0.162621 0.593117 H\n0.847743 0.245019 0.423598 H\n0.092730 0.341570 0.579040 H\n0.829028 0.654090 0.416223 H\n0.181241 0.755200 0.633457 H\n0.913325 0.817190 0.389948 H\n0.650448 0.393692 0.972489 O\n0.367663 0.907740 0.009223 O\n0.331556 0.575329 0.973071 O\n0.670480 0.101602 0.998509 O\n0.149740 0.387160 0.227546 O\n0.822863 0.896540 0.819411 O\n0.794691 0.617986 0.794823 O\n0.189103 0.095724 0.210398 O\n0.673419 0.240956 0.246173 O\n0.315114 0.757498 0.756648 O\n0.123518 0.275618 0.943307 O\n0.070979 0.708782 0.141517 O\n0.599146 0.535489 0.321968 O\n0.332000 0.046860 0.657431 O\n0.304255 0.484456 0.610776 O\n0.692763 0.955826 0.344198 O\n0.976964 0.249800 0.556193 O\n0.994477 0.721398 0.443535 O\n","nsites":31,"nelements":4,"elements":["Mg","V","H","O"],"chemical_system":"H-Mg-O-V","density":2.8023999206046497,"density_atomic":0.08384255297710959,"volume":369.74064957759,"volume_molar":7.182678182097036,"formula_full":"Mg1 V6 H6 O18","formula_reduced":"MgV6(HO3)6","formula_anonymous":"AB6C6D18","energy":-228.94909462,"energy_per_atom":-7.385454665161291,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-206.38309462,"band_gap":1.2603,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0001379,"is_theoretical":true,"updated_at":"2021-11-28T01:37:25.010000Z","spacegroup":1},{"id":"mp-1210584","created_at":"2022-09-04T14:46:18.563866Z","structure_string":"Mg2 Pt6 O8\n1.0\n5.816148 0.000000 0.000000\n0.000000 5.816148 0.000000\n0.000000 0.000000 5.816148\nMg Pt O\n2 6 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.000000 0.500000 Pt\n0.750000 0.000000 0.500000 Pt\n0.500000 0.250000 0.000000 Pt\n0.500000 0.750000 0.000000 Pt\n0.000000 0.500000 0.250000 Pt\n0.000000 0.500000 0.750000 Pt\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.250000 0.250000 O\n","nsites":16,"nelements":3,"elements":["Mg","Pt","O"],"chemical_system":"Mg-O-Pt","density":11.36960958502902,"density_atomic":0.08132304562207905,"volume":196.74619755824824,"volume_molar":7.40520809806587,"formula_full":"Mg2 Pt6 O8","formula_reduced":"MgPt3O4","formula_anonymous":"AB3C4","energy":-96.89260866,"energy_per_atom":-6.05578804125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.39660866,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7.1e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:37:28.676000Z","spacegroup":223},{"id":"mp-1175147","created_at":"2022-09-04T14:46:18.587008Z","structure_string":"Li7 Mn2 Co3 O12\n1.0\n2.948393 0.000000 0.000000\n0.000000 5.968975 0.000000\n0.000000 2.859872 12.205358\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.163002 0.657809 Li\n0.500000 0.990440 0.504782 Li\n0.000000 0.834259 0.338776 Li\n0.500000 0.663320 0.172250 Li\n0.000000 0.495705 0.005337 Li\n0.500000 0.347704 0.820778 Li\n0.000000 0.676709 0.659911 Li\n0.000000 0.998791 0.001000 Mn\n0.500000 0.830300 0.824104 Mn\n0.500000 0.506795 0.506618 Co\n0.000000 0.326227 0.336428 Co\n0.500000 0.168636 0.173327 Co\n0.000000 0.727170 0.500843 O\n0.500000 0.567469 0.350260 O\n0.000000 0.418093 0.175497 O\n0.500000 0.223458 0.993721 O\n0.000000 0.053116 0.837431 O\n0.500000 0.913488 0.677891 O\n0.000000 0.611010 0.834966 O\n0.500000 0.422670 0.649640 O\n0.000000 0.266282 0.494254 O\n0.500000 0.091958 0.336394 O\n0.000000 0.926833 0.154003 O\n0.500000 0.776565 0.993981 O\n","nsites":24,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.076003439706705,"density_atomic":0.11173148938005334,"volume":214.80068092858124,"volume_molar":5.389833066232349,"formula_full":"Li7 Mn2 Co3 O12","formula_reduced":"Li7Mn2(CoO4)3","formula_anonymous":"A2B3C7D12","energy":-153.57210313,"energy_per_atom":-6.398837630416666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-137.07810313,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.732945,"is_theoretical":true,"updated_at":"2021-11-28T01:37:24.628000Z","spacegroup":6},{"id":"mp-1214368","created_at":"2022-09-04T14:46:18.530238Z","structure_string":"Ba4 V8 Zn4 O28\n1.0\n5.563893 0.000000 0.000000\n0.000000 7.555653 0.000000\n0.000000 0.000000 15.428615\nBa V Zn O\n4 8 4 28\ndirect\n0.250000 0.647276 0.289756 Ba\n0.750000 0.352724 0.710244 Ba\n0.750000 0.147276 0.210244 Ba\n0.250000 0.852724 0.789756 Ba\n0.250000 0.305564 0.056516 V\n0.750000 0.694436 0.943484 V\n0.750000 0.805564 0.443484 V\n0.250000 0.194436 0.556516 V\n0.250000 0.172486 0.359381 V\n0.750000 0.827514 0.640619 V\n0.750000 0.672486 0.140619 V\n0.250000 0.327514 0.859381 V\n0.250000 0.850890 0.047673 Zn\n0.750000 0.149110 0.952327 Zn\n0.750000 0.350890 0.452327 Zn\n0.250000 0.649110 0.547673 Zn\n0.997641 0.308048 0.356428 O\n0.002359 0.691952 0.643572 O\n0.002359 0.808048 0.143572 O\n0.497641 0.691952 0.643572 O\n0.997641 0.191952 0.856428 O\n0.502359 0.308048 0.356428 O\n0.502359 0.191952 0.856428 O\n0.497641 0.808048 0.143572 O\n0.998023 0.168768 0.049962 O\n0.001977 0.831232 0.950038 O\n0.001977 0.668768 0.450038 O\n0.498023 0.831232 0.950038 O\n0.998023 0.331232 0.549962 O\n0.501977 0.168768 0.049962 O\n0.501977 0.331232 0.549962 O\n0.498023 0.668768 0.450038 O\n0.250000 0.051391 0.461251 O\n0.750000 0.948609 0.538749 O\n0.750000 0.551391 0.038749 O\n0.250000 0.448609 0.961251 O\n0.250000 0.041077 0.270498 O\n0.750000 0.958923 0.729502 O\n0.750000 0.541077 0.229502 O\n0.250000 0.458923 0.770498 O\n0.250000 0.418495 0.150934 O\n0.750000 0.581505 0.849066 O\n0.750000 0.918495 0.349066 O\n0.250000 0.081505 0.650934 O\n","nsites":44,"nelements":4,"elements":["Ba","V","Zn","O"],"chemical_system":"Ba-O-V-Zn","density":4.266444171129026,"density_atomic":0.06783830072121652,"volume":648.6011520368012,"volume_molar":8.877198715144948,"formula_full":"Ba4 V8 Zn4 O28","formula_reduced":"BaV2ZnO7","formula_anonymous":"ABC2D7","energy":-334.13890741,"energy_per_atom":-7.5940660775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-301.30290741,"band_gap":2.9463000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003272,"is_theoretical":true,"updated_at":"2021-11-28T01:37:28.134000Z","spacegroup":62},{"id":"mp-867871","created_at":"2022-09-04T14:46:18.537797Z","structure_string":"Sm1 Mg1 Zn2\n1.0\n0.000000 3.465836 3.465836\n3.465836 0.000000 3.465836\n3.465836 3.465836 0.000000\nSm Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n","nsites":4,"nelements":3,"elements":["Sm","Mg","Zn"],"chemical_system":"Mg-Sm-Zn","density":6.092311817315944,"density_atomic":0.048040328699622395,"volume":83.26337700581638,"volume_molar":12.53559441204934,"formula_full":"Sm1 Mg1 Zn2","formula_reduced":"SmMgZn2","formula_anonymous":"ABC2","energy":-10.24138083,"energy_per_atom":-2.5603452075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.24138083,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0040537,"is_theoretical":true,"updated_at":"2021-11-28T01:37:28.193000Z","spacegroup":225},{"id":"mp-36100","created_at":"2022-09-04T14:46:18.544890Z","structure_string":"Ca2 Sm4 S8\n1.0\n-4.244599 4.244599 4.263536\n4.244599 -4.244599 4.263536\n4.244599 4.244599 -4.263536\nCa Sm S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.503376 0.125000 0.878376 Sm\n0.875000 0.753376 0.378376 Sm\n0.246624 0.625000 0.121624 Sm\n0.375000 0.496624 0.621624 Sm\n0.982085 0.378141 0.248583 S\n0.483502 0.379558 0.251417 S\n0.767915 0.516498 0.896056 S\n0.621859 0.870442 0.603944 S\n0.128141 0.232085 0.748583 S\n0.620442 0.871859 0.103944 S\n0.266498 0.017915 0.396056 S\n0.129558 0.733502 0.751417 S\n","nsites":14,"nelements":3,"elements":["Ca","Sm","S"],"chemical_system":"Ca-S-Sm","density":5.069934867138812,"density_atomic":0.04556430760619175,"volume":307.25804331321683,"volume_molar":13.216794189102634,"formula_full":"Ca2 Sm4 S8","formula_reduced":"Ca(SmS2)2","formula_anonymous":"AB2C4","energy":-89.05194183,"energy_per_atom":-6.360852987857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-85.02794183,"band_gap":2.0834,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008164,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.651000Z","spacegroup":122},{"id":"mp-1038797","created_at":"2022-09-04T14:46:18.547820Z","structure_string":"Mg2 Cd4\n1.0\n1.649635 5.637006 0.000000\n-1.649635 5.637006 0.000000\n0.000000 1.524431 7.207220\nMg Cd\n2 4\ndirect\n0.614778 0.614778 0.272373 Mg\n0.941891 0.941891 0.614408 Mg\n0.000427 0.000427 0.002119 Cd\n0.335491 0.335491 0.338152 Cd\n0.663510 0.663510 0.660601 Cd\n0.277236 0.277236 0.945680 Cd\n","nsites":6,"nelements":2,"elements":["Mg","Cd"],"chemical_system":"Cd-Mg","density":6.172566211285006,"density_atomic":0.044762786756502596,"volume":134.0399120510162,"volume_molar":13.45345363048733,"formula_full":"Mg2 Cd4","formula_reduced":"MgCd2","formula_anonymous":"AB2","energy":-7.1446477,"energy_per_atom":-1.1907746166666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.1446477,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.99e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:30.888000Z","spacegroup":8},{"id":"mp-978557","created_at":"2022-09-04T14:46:18.570833Z","structure_string":"Sm1 Dy1 Hg2\n1.0\n0.000000 3.768467 3.768467\n3.768467 0.000000 3.768467\n3.768467 3.768467 0.000000\nSm Dy Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n","nsites":4,"nelements":3,"elements":["Sm","Dy","Hg"],"chemical_system":"Dy-Hg-Sm","density":11.077646276096118,"density_atomic":0.037371096962183964,"volume":107.03458889760779,"volume_molar":16.114434013253184,"formula_full":"Sm1 Dy1 Hg2","formula_reduced":"SmDyHg2","formula_anonymous":"ABC2","energy":-11.81251895,"energy_per_atom":-2.9531297375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.81251895,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0658934,"is_theoretical":true,"updated_at":"2021-11-28T01:37:28.409000Z","spacegroup":225}]}