HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12145",
"results": [
{
"id": "mp-761853",
"created_at": "2022-09-04T14:42:53.266677Z",
"structure_string": "Na12 P4 H88 S12 O48\n1.0\n9.534222 0.000000 0.000000\n0.000000 12.990383 0.000000\n0.000000 0.000000 14.282645\nNa P H S O\n12 4 88 12 48\ndirect\n0.014696 0.990790 0.399352 Na\n0.993674 0.207837 0.766962 Na\n0.006745 0.236682 0.461137 Na\n0.506745 0.263318 0.961137 Na\n0.493674 0.292163 0.266962 Na\n0.514696 0.509210 0.899352 Na\n0.485304 0.490790 0.399352 Na\n0.506326 0.707837 0.766962 Na\n0.493255 0.736682 0.461137 Na\n0.993255 0.763318 0.961137 Na\n0.006326 0.792163 0.266962 Na\n0.985304 0.009210 0.899352 Na\n0.475236 0.088335 0.597591 P\n0.975236 0.411665 0.097591 P\n0.024764 0.588335 0.597591 P\n0.524764 0.911665 0.097591 P\n0.855368 0.996571 0.209145 H\n0.009252 0.033991 0.183875 H\n0.371768 0.061660 0.962692 H\n0.741335 0.076632 0.760455 H\n0.094165 0.079877 0.584037 H\n0.452064 0.082121 0.292392 H\n0.224960 0.078817 0.516262 H\n0.767904 0.100157 0.449305 H\n0.386792 0.091923 0.854180 H\n0.664883 0.080485 0.011455 H\n0.122058 0.121635 0.300871 H\n0.738076 0.118454 0.867220 H\n0.196843 0.153480 0.918106 H\n0.784747 0.150212 0.347541 H\n0.401210 0.114572 0.392276 H\n0.676036 0.139574 0.211667 H\n0.348079 0.176729 0.109894 H\n0.769732 0.177710 0.026597 H\n0.171798 0.228699 0.279157 H\n0.065237 0.203724 0.971546 H\n0.795294 0.208097 0.605935 H\n0.788841 0.228157 0.200720 H\n0.288841 0.271843 0.700720 H\n0.295294 0.291903 0.105935 H\n0.565237 0.296276 0.471546 H\n0.671798 0.271301 0.779157 H\n0.269732 0.322290 0.526597 H\n0.848079 0.323271 0.609894 H\n0.176036 0.360426 0.711667 H\n0.901210 0.385428 0.892276 H\n0.284747 0.349788 0.847541 H\n0.696843 0.346520 0.418106 H\n0.238076 0.381546 0.367220 H\n0.622058 0.378365 0.800871 H\n0.164883 0.419515 0.511455 H\n0.886792 0.408077 0.354180 H\n0.267904 0.399843 0.949305 H\n0.724960 0.421183 0.016262 H\n0.952064 0.417879 0.792392 H\n0.594165 0.420123 0.084037 H\n0.241335 0.423368 0.260455 H\n0.871768 0.438340 0.462692 H\n0.509252 0.466009 0.683875 H\n0.355368 0.503429 0.709145 H\n0.644632 0.496571 0.209145 H\n0.490748 0.533991 0.183875 H\n0.128232 0.561660 0.962692 H\n0.758665 0.576632 0.760455 H\n0.405835 0.579877 0.584037 H\n0.047936 0.582121 0.292392 H\n0.275040 0.578817 0.516262 H\n0.732096 0.600157 0.449305 H\n0.113208 0.591923 0.854180 H\n0.835117 0.580485 0.011455 H\n0.377942 0.621635 0.300871 H\n0.761924 0.618454 0.867220 H\n0.303157 0.653480 0.918106 H\n0.715253 0.650212 0.347541 H\n0.098790 0.614572 0.392276 H\n0.823964 0.639574 0.211667 H\n0.151921 0.676729 0.109894 H\n0.730268 0.677710 0.026597 H\n0.328202 0.728699 0.279157 H\n0.434763 0.703724 0.971546 H\n0.704706 0.708097 0.605935 H\n0.711159 0.728157 0.200720 H\n0.211159 0.771843 0.700720 H\n0.204706 0.791903 0.105935 H\n0.934763 0.796276 0.471546 H\n0.828202 0.771301 0.779157 H\n0.230268 0.822290 0.526597 H\n0.651921 0.823271 0.609894 H\n0.323964 0.860426 0.711667 H\n0.598790 0.885428 0.892276 H\n0.215253 0.849788 0.847541 H\n0.803157 0.846520 0.418106 H\n0.261924 0.881546 0.367220 H\n0.877942 0.878365 0.800871 H\n0.335117 0.919515 0.511455 H\n0.613208 0.908077 0.354180 H\n0.232096 0.899843 0.949305 H\n0.775040 0.921183 0.016262 H\n0.547936 0.917879 0.792392 H\n0.905835 0.920123 0.084037 H\n0.258665 0.923368 0.260455 H\n0.628232 0.938340 0.462692 H\n0.990748 0.966009 0.683875 H\n0.144632 0.003429 0.709145 H\n0.383822 0.023504 0.715874 S\n0.682046 0.039968 0.591931 S\n0.967920 0.254276 0.103320 S\n0.467920 0.245724 0.603320 S\n0.182046 0.460032 0.091931 S\n0.883822 0.476496 0.215874 S\n0.116178 0.523504 0.715874 S\n0.817954 0.539968 0.591931 S\n0.532080 0.754276 0.103320 S\n0.032080 0.745724 0.603320 S\n0.317954 0.960032 0.091931 S\n0.616178 0.976496 0.215874 S\n0.043928 0.023485 0.710307 O\n0.394165 0.048368 0.510480 O\n0.119849 0.086771 0.517783 O\n0.799319 0.099317 0.813804 O\n0.369905 0.120034 0.918257 O\n0.836659 0.117202 0.399902 O\n0.400827 0.136619 0.325745 O\n0.092620 0.161836 0.916349 O\n0.692448 0.150056 0.988060 O\n0.095886 0.192955 0.311414 O\n0.708077 0.205421 0.239853 O\n0.379670 0.248171 0.114028 O\n0.879670 0.251829 0.614028 O\n0.208077 0.294579 0.739853 O\n0.595886 0.307045 0.811414 O\n0.192448 0.349944 0.488060 O\n0.592620 0.338164 0.416349 O\n0.900827 0.363381 0.825745 O\n0.336659 0.382798 0.899902 O\n0.869905 0.379966 0.418257 O\n0.299319 0.400683 0.313804 O\n0.619849 0.413229 0.017783 O\n0.894165 0.451632 0.010480 O\n0.543928 0.476515 0.210307 O\n0.456072 0.523485 0.710307 O\n0.105835 0.548368 0.510480 O\n0.380151 0.586771 0.517783 O\n0.700681 0.599317 0.813804 O\n0.130095 0.620034 0.918257 O\n0.663341 0.617202 0.399902 O\n0.099173 0.636619 0.325745 O\n0.407380 0.661836 0.916349 O\n0.807552 0.650056 0.988060 O\n0.404114 0.692955 0.311414 O\n0.791923 0.705421 0.239853 O\n0.120330 0.748171 0.114028 O\n0.620330 0.751829 0.614028 O\n0.291923 0.794579 0.739853 O\n0.904114 0.807045 0.811414 O\n0.307552 0.849944 0.488060 O\n0.907380 0.838164 0.416349 O\n0.599173 0.863381 0.825745 O\n0.163341 0.882798 0.899902 O\n0.630095 0.879966 0.418257 O\n0.200681 0.900683 0.313804 O\n0.880151 0.913229 0.017783 O\n0.605835 0.951632 0.010480 O\n0.956072 0.976515 0.210307 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S",
"density": 1.5406380602125087,
"density_atomic": 0.09271030086995641,
"volume": 1768.95122182853,
"volume_molar": 6.4956544240398735,
"formula_full": "Na12 P4 H88 S12 O48",
"formula_reduced": "Na3PH22(SO4)3",
"formula_anonymous": "AB3C3D12E22",
"energy": -833.3828875900001,
"energy_per_atom": -5.0816029731097565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -794.3708875900002,
"band_gap": 3.1109,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.446000Z",
"spacegroup": 33
},
{
"id": "mp-557584",
"created_at": "2022-09-04T14:42:52.942329Z",
"structure_string": "K8 Ba2 Ge6 O18\n1.0\n6.259783 4.253042 0.000000\n-6.259783 4.253042 0.000000\n0.000000 0.099059 11.565207\nK Ba Ge O\n8 2 6 18\ndirect\n0.293277 0.157835 0.749071 K\n0.050104 0.949896 0.000000 K\n0.842165 0.706723 0.250929 K\n0.566802 0.433198 0.000000 K\n0.586859 0.413141 0.500000 K\n0.310426 0.583202 0.254296 K\n0.998448 0.001552 0.500000 K\n0.416798 0.689574 0.745704 K\n0.817249 0.197610 0.229653 Ba\n0.802390 0.182751 0.770347 Ba\n0.889774 0.667310 0.741903 Ge\n0.332690 0.110226 0.258097 Ge\n0.486404 0.907656 0.475640 Ge\n0.100485 0.507513 0.969111 Ge\n0.092344 0.513596 0.524360 Ge\n0.492487 0.899515 0.030889 Ge\n0.346060 0.653940 0.500000 O\n0.102003 0.097417 0.239169 O\n0.902583 0.897997 0.760831 O\n0.991589 0.668514 0.598140 O\n0.349067 0.650933 0.000000 O\n0.489769 0.051062 0.917690 O\n0.368019 0.940154 0.158636 O\n0.331486 0.008411 0.401860 O\n0.059846 0.631981 0.841364 O\n0.707291 0.893457 0.078163 O\n0.517654 0.333368 0.249059 O\n0.095956 0.329820 0.614357 O\n0.670180 0.904044 0.385643 O\n0.538393 0.025414 0.607816 O\n0.948938 0.510231 0.082310 O\n0.106543 0.292709 0.921837 O\n0.974586 0.461607 0.392184 O\n0.666632 0.482346 0.750941 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"K",
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-K-O",
"density": 3.53588990646304,
"density_atomic": 0.055212391793574525,
"volume": 615.8037878003472,
"volume_molar": 10.907226737279004,
"formula_full": "K8 Ba2 Ge6 O18",
"formula_reduced": "K4Ba(GeO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -207.24843964,
"energy_per_atom": -6.095542342352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.88243964,
"band_gap": 3.4159,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.99e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.064000Z",
"spacegroup": 5
},
{
"id": "mp-758193",
"created_at": "2022-09-04T14:42:52.946756Z",
"structure_string": "Sr9 Co6 O18\n1.0\n-1.945725 5.719065 10.211377\n1.945725 -5.719065 10.211377\n1.945725 5.719065 -10.211377\nSr Co O\n9 6 18\ndirect\n0.316245 0.500000 0.816245 Sr\n0.000000 0.500000 0.500000 Sr\n0.683755 0.500000 0.183755 Sr\n0.151585 0.319893 0.831692 Sr\n0.810557 0.310557 0.500000 Sr\n0.488201 0.319893 0.168308 Sr\n0.848415 0.680107 0.168308 Sr\n0.189443 0.689443 0.500000 Sr\n0.511799 0.680107 0.831692 Sr\n0.597900 0.097900 0.500000 Co\n0.263454 0.096952 0.166502 Co\n0.930450 0.096952 0.833498 Co\n0.069550 0.903048 0.166502 Co\n0.402100 0.902100 0.500000 Co\n0.736546 0.903048 0.833498 Co\n0.742595 0.086205 0.656390 O\n0.854426 0.000000 0.854426 O\n0.145574 0.000000 0.145574 O\n0.031657 0.192881 0.838776 O\n0.417098 0.417098 0.000000 O\n0.753560 0.403085 0.350475 O\n0.354104 0.192881 0.161224 O\n0.429815 0.086205 0.343610 O\n0.694206 0.194206 0.500000 O\n0.052610 0.403085 0.649525 O\n0.645896 0.807119 0.838776 O\n0.570185 0.913795 0.656390 O\n0.305794 0.805794 0.500000 O\n0.246440 0.596915 0.649525 O\n0.582902 0.582902 0.000000 O\n0.947390 0.596915 0.350475 O\n0.257405 0.913795 0.343610 O\n0.968343 0.807119 0.161224 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.224990112055397,
"density_atomic": 0.07260443439007308,
"volume": 454.5176927170162,
"volume_molar": 8.294453101370602,
"formula_full": "Sr9 Co6 O18",
"formula_reduced": "Sr3(CoO3)2",
"formula_anonymous": "A2B3C6",
"energy": -221.60328618,
"energy_per_atom": -6.7152510963636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.40928618,
"band_gap": 0.1083000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9996528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.641000Z",
"spacegroup": 71
},
{
"id": "mp-1212158",
"created_at": "2022-09-04T14:42:53.195569Z",
"structure_string": "Hf3 Ge1 O8\n1.0\n-2.501950 2.501950 5.237620\n2.501950 -2.501950 5.237620\n2.501950 2.501950 -5.237620\nHf Ge O\n3 1 8\ndirect\n0.250000 0.750000 0.500000 Hf\n0.750000 0.250000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Ge\n0.539740 0.142224 0.000000 O\n0.142224 0.539740 0.000000 O\n0.857776 0.857776 0.397516 O\n0.460260 0.460260 0.602484 O\n0.304985 0.874025 0.000000 O\n0.874025 0.304985 0.000000 O\n0.125975 0.125975 0.430960 O\n0.695015 0.695015 0.569040 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Ge",
"O"
],
"chemical_system": "Ge-Hf-O",
"density": 9.320468711817046,
"density_atomic": 0.09150187970600154,
"volume": 131.14484684420017,
"volume_molar": 6.581439397036794,
"formula_full": "Hf3 Ge1 O8",
"formula_reduced": "Hf3GeO8",
"formula_anonymous": "AB3C8",
"energy": -116.36872716,
"energy_per_atom": -9.69739393,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.87272716,
"band_gap": 4.55,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.152000Z",
"spacegroup": 121
},
{
"id": "mp-1217487",
"created_at": "2022-09-04T14:42:53.204416Z",
"structure_string": "Te1 As2 O4\n1.0\n3.692341 0.000000 0.000000\n-1.730935 5.771172 0.000000\n-0.909611 -2.880885 5.772506\nTe As O\n1 2 4\ndirect\n0.778461 0.531707 0.664601 Te\n0.931776 0.480128 0.163835 As\n0.406966 0.960313 0.173556 As\n0.292055 0.178739 0.402368 O\n0.796845 0.667752 0.413125 O\n0.565108 0.433350 0.927106 O\n0.061738 0.914360 0.921410 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Te",
"As",
"O"
],
"chemical_system": "As-O-Te",
"density": 4.609292821762559,
"density_atomic": 0.056907279769766714,
"volume": 123.00710960566612,
"volume_molar": 10.582373264658134,
"formula_full": "Te1 As2 O4",
"formula_reduced": "Te(AsO2)2",
"formula_anonymous": "AB2C4",
"energy": -40.2414549,
"energy_per_atom": -5.748779271428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.4934549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.494000Z",
"spacegroup": 1
},
{
"id": "mp-1219274",
"created_at": "2022-09-04T14:42:53.207249Z",
"structure_string": "Sc1 Nb1 Ni2 Sn2\n1.0\n7.137232 -2.141149 0.000000\n7.137232 2.141149 0.000000\n6.494894 0.000000 3.652528\nSc Nb Ni Sn\n1 1 2 2\ndirect\n0.999312 0.999312 0.999312 Sc\n0.501420 0.501420 0.501420 Nb\n0.128588 0.128588 0.128588 Ni\n0.621009 0.621009 0.621009 Ni\n0.750027 0.750027 0.750027 Sn\n0.249642 0.249642 0.249642 Sn\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Sc",
"Nb",
"Ni",
"Sn"
],
"chemical_system": "Nb-Ni-Sc-Sn",
"density": 7.328315541586617,
"density_atomic": 0.053746600049001704,
"volume": 111.63496843576517,
"volume_molar": 11.204691560972247,
"formula_full": "Sc1 Nb1 Ni2 Sn2",
"formula_reduced": "ScNb(NiSn)2",
"formula_anonymous": "ABC2D2",
"energy": -39.16639048,
"energy_per_atom": -6.5277317466666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.16639048,
"band_gap": 0.4245999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.969000Z",
"spacegroup": 160
},
{
"id": "mp-1191973",
"created_at": "2022-09-04T14:42:53.231682Z",
"structure_string": "Ba8 Fe4 Se12\n1.0\n4.454208 0.000000 0.000000\n0.000000 12.686451 0.000000\n0.000000 0.000000 12.974471\nBa Fe Se\n8 4 12\ndirect\n0.250000 0.324177 0.981023 Ba\n0.250000 0.824177 0.518977 Ba\n0.750000 0.675823 0.018977 Ba\n0.750000 0.175823 0.481023 Ba\n0.250000 0.988362 0.175071 Ba\n0.250000 0.488362 0.324929 Ba\n0.750000 0.011638 0.824929 Ba\n0.750000 0.511638 0.675071 Ba\n0.250000 0.245319 0.698756 Fe\n0.250000 0.745319 0.801244 Fe\n0.750000 0.754681 0.301244 Fe\n0.750000 0.254681 0.198756 Fe\n0.250000 0.366326 0.553914 Se\n0.250000 0.866326 0.946086 Se\n0.750000 0.633674 0.446086 Se\n0.750000 0.133674 0.053914 Se\n0.250000 0.062358 0.640592 Se\n0.250000 0.562358 0.859408 Se\n0.750000 0.937642 0.359408 Se\n0.750000 0.437642 0.140592 Se\n0.250000 0.724510 0.211444 Se\n0.250000 0.224510 0.288556 Se\n0.750000 0.275490 0.788556 Se\n0.750000 0.775490 0.711444 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"Se"
],
"chemical_system": "Ba-Fe-Se",
"density": 5.140224019209301,
"density_atomic": 0.03273489423363444,
"volume": 733.1625948966864,
"volume_molar": 18.39670144347793,
"formula_full": "Ba8 Fe4 Se12",
"formula_reduced": "Ba2FeSe3",
"formula_anonymous": "AB2C3",
"energy": -125.64916762,
"energy_per_atom": -5.235381984166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.98516762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0294338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.962000Z",
"spacegroup": 62
},
{
"id": "mp-1215376",
"created_at": "2022-09-04T14:42:53.333260Z",
"structure_string": "Zr2 Al2 Ni2\n1.0\n-3.045229 0.974118 -4.267714\n3.045229 -4.267714 0.974118\n-3.045229 -4.267714 0.974118\nZr Al Ni\n2 2 2\ndirect\n0.750000 0.375000 0.875000 Zr\n0.250000 0.375000 0.375000 Zr\n0.500000 0.767347 0.732653 Al\n0.000000 0.982653 0.017347 Al\n0.250000 0.875000 0.375000 Ni\n0.750000 0.375000 0.375000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Zr",
"density": 5.58728652603998,
"density_atomic": 0.05706211615091962,
"volume": 105.14857149936427,
"volume_molar": 10.553658304701598,
"formula_full": "Zr2 Al2 Ni2",
"formula_reduced": "ZrAlNi",
"formula_anonymous": "ABC",
"energy": -37.55335256,
"energy_per_atom": -6.258892093333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.55335256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.566000Z",
"spacegroup": 74
},
{
"id": "mp-1214618",
"created_at": "2022-09-04T14:42:53.351502Z",
"structure_string": "Ba6 Cd2 Ir4 O18\n1.0\n5.149232 2.993456 0.000000\n-5.149232 2.993456 0.000000\n0.000000 0.509622 14.775892\nBa Cd Ir O\n6 2 4 18\ndirect\n0.328620 0.659352 0.586060 Ba\n0.671380 0.340648 0.413940 Ba\n0.340648 0.671380 0.913940 Ba\n0.659352 0.328620 0.086060 Ba\n0.997584 0.002416 0.750000 Ba\n0.002416 0.997584 0.250000 Ba\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.651759 0.317275 0.663800 Ir\n0.348241 0.682725 0.336200 Ir\n0.682725 0.348241 0.836200 Ir\n0.317275 0.651759 0.163800 Ir\n0.395864 0.207858 0.925478 O\n0.604136 0.792142 0.074522 O\n0.792142 0.604136 0.574522 O\n0.207858 0.395864 0.425478 O\n0.512070 0.487930 0.750000 O\n0.487930 0.512070 0.250000 O\n0.787169 0.135881 0.591192 O\n0.212831 0.864119 0.408808 O\n0.864119 0.212831 0.908808 O\n0.135881 0.787169 0.091192 O\n0.324734 0.145296 0.599892 O\n0.675266 0.854704 0.400108 O\n0.854704 0.675266 0.900108 O\n0.145296 0.324734 0.099892 O\n0.512013 0.026645 0.760953 O\n0.487987 0.973355 0.239047 O\n0.973355 0.487987 0.739047 O\n0.026645 0.512013 0.260953 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Cd",
"Ir",
"O"
],
"chemical_system": "Ba-Cd-Ir-O",
"density": 7.675990434540366,
"density_atomic": 0.0658600737179587,
"volume": 455.51118160712923,
"volume_molar": 9.143841511306851,
"formula_full": "Ba6 Cd2 Ir4 O18",
"formula_reduced": "Ba3CdIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -199.8659517,
"energy_per_atom": -6.66219839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.4999517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.514000Z",
"spacegroup": 15
},
{
"id": "mp-1044976",
"created_at": "2022-09-04T14:42:53.585068Z",
"structure_string": "Ba1 Al1 Cu1 W1 O5\n1.0\n3.819000 0.000000 0.000000\n0.000000 3.962593 0.000000\n0.000000 0.000000 9.721597\nBa Al Cu W O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.915362 Ba\n0.000000 0.000000 0.308319 Al\n0.500000 0.500000 0.391658 Cu\n0.500000 0.500000 0.682402 W\n0.000000 0.500000 0.677308 O\n0.500000 0.000000 0.700554 O\n0.000000 0.500000 0.351733 O\n0.500000 0.000000 0.265613 O\n0.500000 0.500000 0.894970 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Cu",
"W",
"O"
],
"chemical_system": "Al-Ba-Cu-O-W",
"density": 5.549771367064489,
"density_atomic": 0.061175252310609454,
"volume": 147.11831435207918,
"volume_molar": 9.84407997113499,
"formula_full": "Ba1 Al1 Cu1 W1 O5",
"formula_reduced": "BaAlCuWO5",
"formula_anonymous": "ABCDE5",
"energy": -64.97571124,
"energy_per_atom": -7.219523471111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.102711240000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5366199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.810000Z",
"spacegroup": 25
},
{
"id": "mp-1035851",
"created_at": "2022-09-04T14:42:52.982883Z",
"structure_string": "Y1 Mg14 C1 O16\n1.0\n8.678265 0.000000 0.000000\n0.000000 8.678265 0.000000\n0.000000 0.000000 4.318583\nY Mg C O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.265431 0.000000 0.500000 Mg\n0.734569 0.000000 0.500000 Mg\n0.257636 0.500000 0.500000 Mg\n0.742364 0.500000 0.500000 Mg\n0.000000 0.265431 0.500000 Mg\n0.500000 0.257636 0.500000 Mg\n0.000000 0.734569 0.500000 Mg\n0.500000 0.742364 0.500000 Mg\n0.263130 0.263130 0.000000 Mg\n0.736870 0.263130 0.000000 Mg\n0.263130 0.736870 0.000000 Mg\n0.736870 0.736870 0.000000 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.257502 0.000000 O\n0.500000 0.233696 0.000000 O\n0.000000 0.742498 0.000000 O\n0.500000 0.766304 0.000000 O\n0.249774 0.249774 0.500000 O\n0.750226 0.249774 0.500000 O\n0.249774 0.750226 0.500000 O\n0.750226 0.750226 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257502 0.000000 0.000000 O\n0.742498 0.000000 0.000000 O\n0.233696 0.500000 0.000000 O\n0.766304 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Y",
"density": 3.5594674958649173,
"density_atomic": 0.09838817211911986,
"volume": 325.2423468265797,
"volume_molar": 6.120797480320007,
"formula_full": "Y1 Mg14 C1 O16",
"formula_reduced": "YMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -204.20742613,
"energy_per_atom": -6.3814820665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.21542613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0028835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.533000Z",
"spacegroup": 123
},
{
"id": "mp-1210602",
"created_at": "2022-09-04T14:42:52.988405Z",
"structure_string": "Na10 Sr4 B20 C4 O52\n1.0\n3.315579 5.760028 0.000000\n-3.315579 5.760028 0.000000\n0.000000 2.137336 27.207696\nNa Sr B C O\n10 4 20 4 52\ndirect\n0.702245 0.297755 0.750000 Na\n0.297755 0.702245 0.250000 Na\n0.722399 0.738037 0.930534 Na\n0.277601 0.261963 0.069466 Na\n0.261963 0.277601 0.569466 Na\n0.738037 0.722399 0.430534 Na\n0.272119 0.780526 0.550485 Na\n0.727881 0.219474 0.449515 Na\n0.219474 0.727881 0.949515 Na\n0.780526 0.272119 0.050485 Na\n0.305284 0.159556 0.835290 Sr\n0.694716 0.840444 0.164710 Sr\n0.840444 0.694716 0.664710 Sr\n0.159556 0.305284 0.335290 Sr\n0.877536 0.058734 0.846939 B\n0.122464 0.941266 0.153061 B\n0.941266 0.122464 0.653061 B\n0.058734 0.877536 0.346939 B\n0.506862 0.349249 0.651050 B\n0.493138 0.650751 0.348950 B\n0.650751 0.493138 0.848950 B\n0.349249 0.506862 0.151050 B\n0.331993 0.780784 0.672901 B\n0.668007 0.219216 0.327099 B\n0.219216 0.668007 0.827099 B\n0.780784 0.331993 0.172901 B\n0.680928 0.257580 0.926010 B\n0.319072 0.742420 0.073990 B\n0.742420 0.319072 0.573990 B\n0.257580 0.680928 0.426010 B\n0.246084 0.182330 0.693729 B\n0.753916 0.817670 0.306271 B\n0.817670 0.753916 0.806271 B\n0.182330 0.246084 0.193729 B\n0.762232 0.802492 0.550957 C\n0.237768 0.197508 0.449043 C\n0.197508 0.237768 0.949043 C\n0.802492 0.762232 0.050957 C\n0.115694 0.865749 0.654550 O\n0.884306 0.134251 0.345450 O\n0.134251 0.884306 0.845450 O\n0.865749 0.115694 0.154550 O\n0.647234 0.243469 0.975540 O\n0.352766 0.756531 0.024460 O\n0.756531 0.352766 0.524460 O\n0.243469 0.647234 0.475540 O\n0.686356 0.966286 0.068528 O\n0.313644 0.033714 0.931472 O\n0.033714 0.313644 0.431472 O\n0.966286 0.686356 0.568528 O\n0.580103 0.851753 0.578668 O\n0.419897 0.148247 0.421332 O\n0.148247 0.419897 0.921332 O\n0.851753 0.580103 0.078668 O\n0.495229 0.550128 0.676556 O\n0.504771 0.449872 0.323444 O\n0.449872 0.504771 0.823444 O\n0.550128 0.495229 0.176556 O\n0.660381 0.707719 0.839402 O\n0.339619 0.292281 0.160598 O\n0.292281 0.339619 0.660598 O\n0.707719 0.660381 0.339402 O\n0.405452 0.930808 0.686259 O\n0.594548 0.069192 0.313741 O\n0.069192 0.594548 0.813741 O\n0.930808 0.405452 0.186259 O\n0.290537 0.204061 0.743679 O\n0.709463 0.795939 0.256321 O\n0.795939 0.709463 0.756321 O\n0.204061 0.290537 0.243679 O\n0.523206 0.393396 0.596255 O\n0.476794 0.606604 0.403745 O\n0.606604 0.476794 0.903745 O\n0.393396 0.523206 0.096255 O\n0.754933 0.998053 0.813210 O\n0.245067 0.001947 0.186790 O\n0.001947 0.245067 0.686790 O\n0.998053 0.754933 0.313210 O\n0.784563 0.056031 0.899008 O\n0.215437 0.943969 0.100992 O\n0.943969 0.215437 0.600992 O\n0.056031 0.784563 0.399008 O\n0.740165 0.875516 0.505589 O\n0.259835 0.124484 0.494411 O\n0.124484 0.259835 0.994411 O\n0.875516 0.740165 0.005589 O\n0.717069 0.139753 0.666800 O\n0.282931 0.860247 0.333200 O\n0.860247 0.282931 0.833200 O\n0.139753 0.717069 0.166800 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Na",
"Sr",
"B",
"C",
"O"
],
"chemical_system": "B-C-Na-O-Sr",
"density": 2.679015519477287,
"density_atomic": 0.08660376492148533,
"volume": 1039.2157902326035,
"volume_molar": 6.953670854217078,
"formula_full": "Na10 Sr4 B20 C4 O52",
"formula_reduced": "Na5Sr2B10(CO13)2",
"formula_anonymous": "A2B2C5D10E26",
"energy": -673.8998364500001,
"energy_per_atom": -7.487775960555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -638.17583645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0047182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.110000Z",
"spacegroup": 15
}
]
}