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=-is_gap_direct&page=10412",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=10410",
"results": [
{
"id": "mp-760138",
"created_at": "2022-09-04T14:46:09.734562Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.656668 0.002228 0.035541\n0.002868 5.731449 -0.007765\n0.110207 -0.021605 15.661560\nMn O F\n12 10 14\ndirect\n0.058411 0.158233 0.413970 Mn\n0.006259 0.844175 0.243276 Mn\n0.002686 0.148149 0.077161 Mn\n0.001795 0.158494 0.742203 Mn\n0.024046 0.861259 0.579013 Mn\n0.036826 0.860468 0.908986 Mn\n0.508674 0.335714 0.930281 Mn\n0.496414 0.336523 0.587339 Mn\n0.494524 0.343799 0.251093 Mn\n0.509232 0.656170 0.092067 Mn\n0.488411 0.652797 0.424048 Mn\n0.497931 0.648420 0.752104 Mn\n0.231278 0.106823 0.300611 O\n0.217679 0.111474 0.636169 O\n0.223330 0.118492 0.970345 O\n0.215944 0.887613 0.133923 O\n0.235170 0.889598 0.472923 O\n0.225070 0.890972 0.799632 O\n0.295692 0.391354 0.480124 O\n0.720552 0.380258 0.033892 O\n0.707228 0.616781 0.198628 O\n0.707591 0.374316 0.694991 O\n0.237629 0.387980 0.146107 F\n0.250464 0.597051 0.311705 F\n0.251798 0.607464 0.644430 F\n0.268838 0.393393 0.822016 F\n0.276026 0.624879 0.983587 F\n0.744344 0.387781 0.364066 F\n0.752289 0.621268 0.534268 F\n0.743249 0.612545 0.866631 F\n0.764480 0.877019 0.357906 F\n0.750898 0.116884 0.184768 F\n0.773082 0.127002 0.517283 F\n0.764045 0.879812 0.012046 F\n0.761957 0.121815 0.850189 F\n0.756156 0.873225 0.682220 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.31141353080755,
"density_atomic": 0.0861295184800763,
"volume": 417.9751685054133,
"volume_molar": 6.99195916367866,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.77174218,
"energy_per_atom": -7.576992838333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.41774218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0005277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.900000Z",
"spacegroup": 1
},
{
"id": "mp-1227062",
"created_at": "2022-09-04T14:46:10.065289Z",
"structure_string": "Ca1 Yb3\n1.0\n3.799807 -5.677303 0.000000\n3.799807 5.677303 0.000000\n0.000000 0.000000 3.792263\nCa Yb\n1 3\ndirect\n0.500000 0.500000 0.264281 Ca\n0.500000 0.000000 0.760573 Yb\n0.000000 0.500000 0.760573 Yb\n0.000000 0.000000 0.236001 Yb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Yb"
],
"chemical_system": "Ca-Yb",
"density": 5.675219334443493,
"density_atomic": 0.024447132992394868,
"volume": 163.61836789795922,
"volume_molar": 24.633321060074394,
"formula_full": "Ca1 Yb3",
"formula_reduced": "CaYb3",
"formula_anonymous": "AB3",
"energy": -6.54556895,
"energy_per_atom": -1.6363922375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.54556895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.864000Z",
"spacegroup": 35
},
{
"id": "mp-1189407",
"created_at": "2022-09-04T14:46:10.072483Z",
"structure_string": "Na2 Ca4 I2 O12\n1.0\n-4.615267 0.000000 3.160652\n0.000000 -5.853265 0.000000\n4.642324 0.000000 6.607799\nNa Ca I O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.482953 0.943862 0.756606 Ca\n0.017047 0.443862 0.743394 Ca\n0.517047 0.056138 0.243394 Ca\n0.982953 0.556138 0.256606 Ca\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.335976 0.232034 0.574013 O\n0.164024 0.732034 0.925987 O\n0.664024 0.767966 0.425987 O\n0.835976 0.267966 0.074013 O\n0.614442 0.558781 0.719066 O\n0.885558 0.058781 0.780934 O\n0.385558 0.441219 0.280934 O\n0.114442 0.941219 0.219066 O\n0.223090 0.675470 0.546733 O\n0.276910 0.175470 0.953267 O\n0.776910 0.324530 0.453267 O\n0.723090 0.824530 0.046733 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Ca",
"I",
"O"
],
"chemical_system": "Ca-I-Na-O",
"density": 4.095576937125335,
"density_atomic": 0.07564605134948482,
"volume": 264.3892132267418,
"volume_molar": 7.9609452873854645,
"formula_full": "Na2 Ca4 I2 O12",
"formula_reduced": "NaCa2IO6",
"formula_anonymous": "ABC2D6",
"energy": -117.59717952,
"energy_per_atom": -5.8798589759999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.35317952,
"band_gap": 2.6722,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.608000Z",
"spacegroup": 14
},
{
"id": "mp-1196257",
"created_at": "2022-09-04T14:46:09.605109Z",
"structure_string": "Ca2 B24 H24\n1.0\n6.274503 3.558073 0.000000\n-6.274503 3.558073 0.000000\n0.000000 0.048166 11.144242\nCa B H\n2 24 24\ndirect\n0.828204 0.171796 0.750000 Ca\n0.171796 0.828204 0.250000 Ca\n0.386992 0.918622 0.832987 B\n0.081378 0.613008 0.667013 B\n0.613008 0.081378 0.167013 B\n0.918622 0.386992 0.332987 B\n0.247263 0.061966 0.834241 B\n0.938034 0.752737 0.665759 B\n0.752737 0.938034 0.165759 B\n0.061966 0.247263 0.334241 B\n0.197675 0.640279 0.811281 B\n0.359721 0.802325 0.688719 B\n0.802325 0.359721 0.188719 B\n0.640279 0.197675 0.311281 B\n0.969633 0.870614 0.810855 B\n0.129386 0.030367 0.689145 B\n0.030367 0.129386 0.189145 B\n0.870614 0.969633 0.310855 B\n0.128915 0.801519 0.901058 B\n0.198481 0.871085 0.598942 B\n0.871085 0.198481 0.098942 B\n0.801519 0.128915 0.401058 B\n0.939800 0.612336 0.797369 B\n0.387664 0.060200 0.702631 B\n0.060200 0.387664 0.202631 B\n0.612336 0.939800 0.297369 B\n0.545855 0.977445 0.893453 H\n0.022555 0.454145 0.606547 H\n0.454145 0.022555 0.106547 H\n0.977445 0.545855 0.393453 H\n0.308203 0.221521 0.892416 H\n0.778479 0.691797 0.607584 H\n0.691797 0.778479 0.107584 H\n0.221521 0.308203 0.392416 H\n0.218310 0.498591 0.853582 H\n0.501409 0.781690 0.646418 H\n0.781690 0.501409 0.146418 H\n0.498591 0.218310 0.353582 H\n0.827273 0.887809 0.857322 H\n0.112191 0.172727 0.642678 H\n0.172727 0.112191 0.142678 H\n0.887809 0.827273 0.357322 H\n0.100793 0.773806 0.007457 H\n0.226194 0.899207 0.492543 H\n0.899207 0.226194 0.992543 H\n0.773806 0.100793 0.507457 H\n0.779255 0.453632 0.832807 H\n0.546368 0.220745 0.667193 H\n0.220745 0.546368 0.167193 H\n0.453632 0.779255 0.332807 H\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.214086647651796,
"density_atomic": 0.10048362380578375,
"volume": 497.59351928470204,
"volume_molar": 5.993156428792502,
"formula_full": "Ca2 B24 H24",
"formula_reduced": "Ca(BH)12",
"formula_anonymous": "AB12C12",
"energy": -266.48597921,
"energy_per_atom": -5.329719584199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.18997921,
"band_gap": 4.8911,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.107000Z",
"spacegroup": 15
},
{
"id": "mp-569802",
"created_at": "2022-09-04T14:46:09.614807Z",
"structure_string": "Si6 Ir2\n1.0\n2.388818 -4.137554 0.000000\n2.388818 4.137554 0.000000\n0.000000 0.000000 6.422826\nSi Ir\n6 2\ndirect\n0.665435 0.832717 0.581459 Si\n0.334565 0.167283 0.081459 Si\n0.832717 0.665435 0.081459 Si\n0.167283 0.832717 0.581459 Si\n0.832717 0.167283 0.081459 Si\n0.167283 0.334565 0.581459 Si\n0.666667 0.333333 0.754622 Ir\n0.333333 0.666667 0.254622 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Si",
"Ir"
],
"chemical_system": "Ir-Si",
"density": 7.231855059873617,
"density_atomic": 0.06300965429457439,
"volume": 126.96467056618752,
"volume_molar": 9.557488971207627,
"formula_full": "Si6 Ir2",
"formula_reduced": "Si3Ir",
"formula_anonymous": "AB3",
"energy": -49.27374696,
"energy_per_atom": -6.15921837,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.69974696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0331902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.538000Z",
"spacegroup": 186
},
{
"id": "mp-642654",
"created_at": "2022-09-04T14:46:09.619035Z",
"structure_string": "Sr2 H4 O6\n1.0\n3.792734 0.000000 0.000000\n0.000000 5.851274 0.000000\n0.000000 0.000000 6.575454\nSr H O\n2 4 6\ndirect\n0.500000 0.641353 0.745965 Sr\n0.500000 0.358647 0.245965 Sr\n0.711734 0.118266 0.829404 H\n0.288266 0.118266 0.829404 H\n0.288266 0.881734 0.329404 H\n0.711734 0.881734 0.329404 H\n0.500000 0.215899 0.869486 O\n0.500000 0.784101 0.369486 O\n0.000000 0.930025 0.763687 O\n0.000000 0.069975 0.263687 O\n0.000000 0.436250 0.525707 O\n0.000000 0.563750 0.025707 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 3.1323949349176945,
"density_atomic": 0.08223423974863331,
"volume": 145.92461773442045,
"volume_molar": 7.323154902882269,
"formula_full": "Sr2 H4 O6",
"formula_reduced": "SrH2O3",
"formula_anonymous": "AB2C3",
"energy": -64.39402174,
"energy_per_atom": -5.366168478333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.27202174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.297000Z",
"spacegroup": 26
},
{
"id": "mp-1178052",
"created_at": "2022-09-04T14:46:09.636463Z",
"structure_string": "Li8 Cr4 Fe12 O32\n1.0\n8.452426 -0.007773 -0.005182\n-0.007848 8.425186 0.021484\n-0.005128 0.021298 8.427300\nLi Cr Fe O\n8 4 12 32\ndirect\n0.001681 0.997406 0.999992 Li\n0.248414 0.250360 0.251291 Li\n0.248337 0.751544 0.750447 Li\n0.500563 0.998259 0.499193 Li\n0.501427 0.500196 0.999823 Li\n0.748847 0.250872 0.750491 Li\n0.747964 0.749892 0.252118 Li\n0.001257 0.500881 0.498586 Li\n0.124635 0.872503 0.375942 Cr\n0.373842 0.125570 0.875856 Cr\n0.624275 0.627665 0.623556 Cr\n0.875961 0.375389 0.125357 Cr\n0.126736 0.120916 0.620157 Fe\n0.126494 0.376334 0.875195 Fe\n0.125410 0.628969 0.128170 Fe\n0.375718 0.376611 0.627842 Fe\n0.373820 0.626167 0.376132 Fe\n0.372770 0.874046 0.123670 Fe\n0.627360 0.377309 0.377268 Fe\n0.625190 0.123080 0.126268 Fe\n0.621068 0.873115 0.871527 Fe\n0.877887 0.123899 0.373458 Fe\n0.876301 0.874048 0.622972 Fe\n0.873868 0.624893 0.875502 Fe\n0.116753 0.110923 0.384921 O\n0.113310 0.884643 0.614606 O\n0.115469 0.611915 0.892941 O\n0.156247 0.130418 0.871130 O\n0.094094 0.380083 0.120842 O\n0.135494 0.360302 0.640567 O\n0.135969 0.633469 0.361574 O\n0.134643 0.863595 0.136779 O\n0.368834 0.135457 0.646956 O\n0.367343 0.353948 0.870261 O\n0.365521 0.631690 0.139166 O\n0.387812 0.616236 0.612124 O\n0.364182 0.854865 0.365016 O\n0.387459 0.395602 0.383082 O\n0.383433 0.118131 0.103637 O\n0.381862 0.897214 0.882680 O\n0.617138 0.397895 0.617837 O\n0.614684 0.618213 0.394855 O\n0.613697 0.887322 0.108900 O\n0.656644 0.370228 0.129186 O\n0.594501 0.120455 0.879821 O\n0.635048 0.141445 0.361885 O\n0.633993 0.854612 0.630936 O\n0.632760 0.632285 0.853198 O\n0.867758 0.366476 0.352340 O\n0.866641 0.146667 0.130675 O\n0.861103 0.867365 0.855337 O\n0.884757 0.883996 0.392159 O\n0.861526 0.640008 0.634540 O\n0.885471 0.107910 0.617107 O\n0.884390 0.382736 0.897713 O\n0.881635 0.604112 0.116559 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.000011256316621,
"density_atomic": 0.09331297363570981,
"volume": 600.130912327602,
"volume_molar": 6.453701479400069,
"formula_full": "Li8 Cr4 Fe12 O32",
"formula_reduced": "Li2CrFe3O8",
"formula_anonymous": "AB2C3D8",
"energy": -415.72769469,
"energy_per_atom": -7.42370883375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.67569469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9999227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.713000Z",
"spacegroup": 5
},
{
"id": "mp-647813",
"created_at": "2022-09-04T14:46:09.639795Z",
"structure_string": "Cs8 Cr4 O16\n1.0\n6.429725 -0.000169 0.001552\n-0.000220 8.582605 -0.000654\n0.002760 -0.000830 11.452412\nCs Cr O\n8 4 16\ndirect\n0.250167 0.511474 0.695683 Cs\n0.750096 0.988503 0.195603 Cs\n0.750049 0.488721 0.304330 Cs\n0.250151 0.011399 0.804375 Cs\n0.750027 0.670608 0.913502 Cs\n0.250125 0.329441 0.086499 Cs\n0.750057 0.170751 0.586472 Cs\n0.250099 0.829497 0.413581 Cs\n0.750099 0.733537 0.580119 Cr\n0.249781 0.266790 0.419853 Cr\n0.749866 0.233274 0.920016 Cr\n0.250017 0.766267 0.080041 Cr\n0.750000 0.539632 0.584677 O\n0.249861 0.460780 0.415339 O\n0.249974 0.960100 0.084620 O\n0.750005 0.039338 0.915371 O\n0.750115 0.793507 0.440915 O\n0.250127 0.706368 0.940853 O\n0.249821 0.206741 0.559018 O\n0.749991 0.293334 0.059148 O\n0.036983 0.698268 0.146352 O\n0.537083 0.301379 0.853627 O\n0.962809 0.301282 0.853665 O\n0.036826 0.198803 0.353535 O\n0.462623 0.198821 0.353503 O\n0.463018 0.698307 0.146393 O\n0.963028 0.801504 0.646431 O\n0.537198 0.801574 0.646480 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Cr",
"O"
],
"chemical_system": "Cr-Cs-O",
"density": 4.0127471077598305,
"density_atomic": 0.04430467673657351,
"volume": 631.9874573621705,
"volume_molar": 13.59256223853389,
"formula_full": "Cs8 Cr4 O16",
"formula_reduced": "Cs2CrO4",
"formula_anonymous": "AB2C4",
"energy": -182.93096679,
"energy_per_atom": -6.533248813928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.94296679,
"band_gap": 3.2458,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.482000Z",
"spacegroup": 62
},
{
"id": "mp-1248370",
"created_at": "2022-09-04T14:46:09.631871Z",
"structure_string": "Al6 Mo6 O18\n1.0\n2.773486 -4.803818 0.000000\n2.773486 4.803818 0.000000\n0.000000 0.000000 12.040976\nAl Mo O\n6 6 18\ndirect\n0.666667 0.333333 0.260485 Al\n0.333333 0.666667 0.760485 Al\n0.666667 0.333333 0.760485 Al\n0.333333 0.666667 0.260485 Al\n0.000000 0.000000 0.738038 Al\n0.000000 0.000000 0.238038 Al\n0.701102 0.000000 0.499036 Mo\n0.701102 0.701102 0.999036 Mo\n0.000000 0.298898 0.999036 Mo\n0.000000 0.701102 0.499036 Mo\n0.298898 0.298898 0.499036 Mo\n0.298898 0.000000 0.999036 Mo\n0.666667 0.333333 0.034571 O\n0.333333 0.666667 0.534571 O\n0.666667 0.333333 0.534571 O\n0.333333 0.666667 0.034571 O\n0.000000 0.000000 0.896889 O\n0.000000 0.000000 0.396889 O\n0.426613 0.000000 0.836606 O\n0.426613 0.426613 0.336606 O\n0.000000 0.573387 0.336606 O\n0.000000 0.426613 0.836606 O\n0.573387 0.573387 0.836606 O\n0.573387 0.000000 0.336606 O\n0.304098 0.000000 0.181012 O\n0.304098 0.304098 0.681012 O\n0.000000 0.695902 0.681012 O\n0.000000 0.304098 0.181012 O\n0.695902 0.695902 0.181012 O\n0.695902 0.000000 0.681012 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O",
"density": 5.307479901573396,
"density_atomic": 0.09350116996724525,
"volume": 320.8516001512004,
"volume_molar": 6.44071166393922,
"formula_full": "Al6 Mo6 O18",
"formula_reduced": "AlMoO3",
"formula_anonymous": "ABC3",
"energy": -241.39094778000003,
"energy_per_atom": -8.046364926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.81294778,
"band_gap": 0.7347999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.007178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.156000Z",
"spacegroup": 185
},
{
"id": "mp-1219510",
"created_at": "2022-09-04T14:46:09.646751Z",
"structure_string": "Ru3 W3 C2\n1.0\n1.430972 -2.478516 0.000000\n1.430972 2.478516 0.000000\n0.000000 0.000000 14.543349\nRu W C\n3 3 2\ndirect\n0.666667 0.333333 0.183639 Ru\n0.000000 0.000000 0.000000 Ru\n0.333333 0.666667 0.816361 Ru\n0.666667 0.333333 0.664200 W\n0.000000 0.000000 0.500000 W\n0.333333 0.666667 0.335800 W\n0.333333 0.666667 0.099363 C\n0.666667 0.333333 0.900637 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ru",
"W",
"C"
],
"chemical_system": "C-Ru-W",
"density": 14.144833602330372,
"density_atomic": 0.07754837512356602,
"volume": 103.16141359832176,
"volume_molar": 7.765656921120897,
"formula_full": "Ru3 W3 C2",
"formula_reduced": "Ru3W3C2",
"formula_anonymous": "A2B3C3",
"energy": -81.46748489,
"energy_per_atom": -10.18343561125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.46748489,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.007000Z",
"spacegroup": 164
},
{
"id": "mp-27606",
"created_at": "2022-09-04T14:46:09.647082Z",
"structure_string": "Zr4 As8\n1.0\n3.726723 0.000000 0.000000\n0.000000 6.862008 0.000000\n0.000000 0.000000 9.144174\nZr As\n4 8\ndirect\n0.250000 0.772677 0.161869 Zr\n0.750000 0.227323 0.838131 Zr\n0.250000 0.272677 0.338131 Zr\n0.750000 0.727323 0.661869 Zr\n0.250000 0.916993 0.852625 As\n0.750000 0.083007 0.147375 As\n0.250000 0.416993 0.647375 As\n0.750000 0.583007 0.352625 As\n0.750000 0.620326 0.957745 As\n0.250000 0.379674 0.042255 As\n0.750000 0.120326 0.542255 As\n0.250000 0.879674 0.457745 As\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"As"
],
"chemical_system": "As-Zr",
"density": 6.847379482639791,
"density_atomic": 0.051316665762712266,
"volume": 233.8421606635138,
"volume_molar": 11.73525339281846,
"formula_full": "Zr4 As8",
"formula_reduced": "ZrAs2",
"formula_anonymous": "AB2",
"energy": -81.52223053,
"energy_per_atom": -6.793519210833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.52223053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.303000Z",
"spacegroup": 62
},
{
"id": "mp-1211746",
"created_at": "2022-09-04T14:46:09.665504Z",
"structure_string": "K2 Cd2 P6 O18\n1.0\n3.451020 -5.977341 0.000000\n3.451020 5.977341 0.000000\n0.000000 0.000000 10.340480\nK Cd P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.000000 Cd\n0.666667 0.333333 0.500000 Cd\n0.379346 0.441667 0.250000 P\n0.558333 0.937680 0.250000 P\n0.379346 0.937680 0.750000 P\n0.062320 0.620654 0.250000 P\n0.558333 0.620654 0.750000 P\n0.062320 0.441667 0.750000 P\n0.945271 0.607269 0.124885 O\n0.392731 0.338002 0.124885 O\n0.945271 0.607269 0.375115 O\n0.945271 0.338002 0.624885 O\n0.661998 0.054729 0.124885 O\n0.392731 0.338002 0.375115 O\n0.392731 0.054729 0.624885 O\n0.945271 0.338002 0.875115 O\n0.661998 0.054729 0.375115 O\n0.392731 0.054729 0.875115 O\n0.661998 0.607269 0.624885 O\n0.661998 0.607269 0.875115 O\n0.142755 0.437683 0.250000 O\n0.562317 0.705072 0.250000 O\n0.142755 0.705072 0.750000 O\n0.294928 0.857245 0.250000 O\n0.562317 0.857245 0.750000 O\n0.294928 0.437683 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-K-O-P",
"density": 3.023850196719121,
"density_atomic": 0.06563444662758026,
"volume": 426.6052574325219,
"volume_molar": 9.175274675766726,
"formula_full": "K2 Cd2 P6 O18",
"formula_reduced": "KCd(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -196.86424628,
"energy_per_atom": -7.030865938571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.49824628,
"band_gap": 4.1305000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.999000Z",
"spacegroup": 188
}
]
}