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&page=10197",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10195",
"results": [
{
"id": "mp-647385",
"created_at": "2022-09-04T14:39:37.835725Z",
"structure_string": "V16 Pb32 O72\n1.0\n7.572618 0.000000 0.000000\n0.000000 11.779143 0.000000\n0.000000 0.000000 23.264598\nV Pb O\n16 32 72\ndirect\n0.366990 0.250000 0.178304 V\n0.495057 0.996176 0.404724 V\n0.113696 0.750000 0.683795 V\n0.866990 0.750000 0.321696 V\n0.613696 0.250000 0.816205 V\n0.004943 0.996176 0.904724 V\n0.995057 0.496176 0.095276 V\n0.633010 0.750000 0.821696 V\n0.995057 0.003824 0.095276 V\n0.495057 0.503824 0.404724 V\n0.886304 0.250000 0.316205 V\n0.386304 0.750000 0.183795 V\n0.004943 0.503824 0.904724 V\n0.504943 0.003824 0.595276 V\n0.133010 0.250000 0.678304 V\n0.504943 0.496176 0.595276 V\n0.651451 0.527314 0.245088 Pb\n0.836848 0.250000 0.163792 Pb\n0.491022 0.990574 0.923803 Pb\n0.236137 0.250000 0.514461 Pb\n0.429371 0.250000 0.346799 Pb\n0.929371 0.750000 0.153201 Pb\n0.736137 0.750000 0.985539 Pb\n0.263863 0.250000 0.014461 Pb\n0.651451 0.972686 0.245088 Pb\n0.848549 0.527314 0.745088 Pb\n0.249163 0.750000 0.511613 Pb\n0.163152 0.750000 0.836208 Pb\n0.749163 0.250000 0.988387 Pb\n0.151451 0.027314 0.254912 Pb\n0.070629 0.250000 0.846799 Pb\n0.763863 0.750000 0.485539 Pb\n0.008978 0.509426 0.423803 Pb\n0.008978 0.990574 0.423803 Pb\n0.991022 0.490574 0.576197 Pb\n0.663152 0.250000 0.663792 Pb\n0.570629 0.750000 0.653201 Pb\n0.336848 0.750000 0.336208 Pb\n0.151451 0.472686 0.254912 Pb\n0.508978 0.009426 0.076197 Pb\n0.848549 0.972686 0.745088 Pb\n0.491022 0.509426 0.923803 Pb\n0.348549 0.472686 0.754912 Pb\n0.750837 0.250000 0.488387 Pb\n0.250837 0.750000 0.011613 Pb\n0.508978 0.490574 0.076197 Pb\n0.348549 0.027314 0.754912 Pb\n0.991022 0.009426 0.576197 Pb\n0.636037 0.750000 0.315692 O\n0.554023 0.872280 0.787306 O\n0.013642 0.988387 0.169902 O\n0.013642 0.511613 0.169902 O\n0.109668 0.378098 0.926249 O\n0.007591 0.625531 0.503799 O\n0.609668 0.621902 0.573751 O\n0.802106 0.523056 0.937597 O\n0.390332 0.378098 0.426249 O\n0.486358 0.511613 0.669902 O\n0.302106 0.023056 0.562403 O\n0.144532 0.621202 0.916932 O\n0.562408 0.750000 0.892731 O\n0.445977 0.372280 0.212694 O\n0.992409 0.374469 0.496201 O\n0.697894 0.976944 0.437597 O\n0.144532 0.878798 0.916932 O\n0.890332 0.878098 0.073751 O\n0.697894 0.523056 0.437597 O\n0.992409 0.125531 0.496201 O\n0.109668 0.121902 0.926249 O\n0.197894 0.023056 0.062403 O\n0.855468 0.378798 0.083068 O\n0.054023 0.372280 0.712694 O\n0.748573 0.250000 0.376611 O\n0.644532 0.121202 0.583068 O\n0.986358 0.488387 0.830098 O\n0.197894 0.476944 0.062403 O\n0.609668 0.878098 0.573751 O\n0.396858 0.250000 0.837126 O\n0.863963 0.750000 0.815692 O\n0.945977 0.872280 0.287306 O\n0.890332 0.621902 0.073751 O\n0.849600 0.130712 0.271516 O\n0.349600 0.630712 0.228484 O\n0.103142 0.250000 0.337126 O\n0.554023 0.627720 0.787306 O\n0.390332 0.121902 0.426249 O\n0.437592 0.250000 0.107269 O\n0.355468 0.621202 0.416932 O\n0.650400 0.130712 0.771516 O\n0.507591 0.374469 0.996201 O\n0.513642 0.488387 0.330098 O\n0.513642 0.011613 0.330098 O\n0.751427 0.250000 0.876611 O\n0.802106 0.976944 0.937597 O\n0.486358 0.988387 0.669902 O\n0.603142 0.750000 0.162874 O\n0.349600 0.869288 0.228484 O\n0.945977 0.627720 0.287306 O\n0.644532 0.378798 0.583068 O\n0.507591 0.125531 0.996201 O\n0.355468 0.878798 0.416932 O\n0.986358 0.011613 0.830098 O\n0.150400 0.869288 0.728484 O\n0.492409 0.625531 0.003799 O\n0.445977 0.127720 0.212694 O\n0.007591 0.874469 0.503799 O\n0.937592 0.750000 0.392731 O\n0.650400 0.369288 0.771516 O\n0.855468 0.121202 0.083068 O\n0.054023 0.127720 0.712694 O\n0.251427 0.750000 0.623389 O\n0.136037 0.250000 0.184308 O\n0.492409 0.874469 0.003799 O\n0.062408 0.250000 0.607269 O\n0.248573 0.750000 0.123389 O\n0.302106 0.476944 0.562403 O\n0.363963 0.250000 0.684308 O\n0.849600 0.369288 0.271516 O\n0.896858 0.750000 0.662874 O\n0.150400 0.630712 0.728484 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"V",
"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 6.879580947028189,
"density_atomic": 0.0578263725518264,
"volume": 2075.177720899768,
"volume_molar": 10.414176947728663,
"formula_full": "V16 Pb32 O72",
"formula_reduced": "V2Pb4O9",
"formula_anonymous": "A2B4C9",
"energy": -860.8858098,
"energy_per_atom": -7.174048415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -784.2218098,
"band_gap": 2.7733000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.450000Z",
"spacegroup": 62
},
{
"id": "mp-1179398",
"created_at": "2022-09-04T14:39:37.847944Z",
"structure_string": "Th4 N12 F28\n1.0\n16.938728 0.000000 0.000000\n0.000000 5.523537 0.000000\n0.000000 0.000000 8.892140\nTh N F\n4 12 28\ndirect\n0.574111 0.250000 0.431454 Th\n0.074111 0.250000 0.068546 Th\n0.425889 0.750000 0.568546 Th\n0.925889 0.750000 0.931454 Th\n0.652325 0.250000 0.960251 N\n0.152325 0.250000 0.539749 N\n0.347675 0.750000 0.039749 N\n0.847675 0.750000 0.460251 N\n0.874239 0.953091 0.507165 N\n0.374239 0.546909 0.992835 N\n0.125761 0.453091 0.492835 N\n0.625761 0.046909 0.007165 N\n0.125761 0.046909 0.492835 N\n0.625761 0.453091 0.007165 N\n0.874239 0.546909 0.507165 N\n0.374239 0.953091 0.992835 N\n0.310447 0.250000 0.026932 F\n0.810447 0.250000 0.473068 F\n0.689553 0.750000 0.973068 F\n0.189553 0.750000 0.526932 F\n0.201906 0.250000 0.670967 F\n0.701906 0.250000 0.829033 F\n0.798094 0.750000 0.329033 F\n0.298094 0.750000 0.170967 F\n0.052526 0.250000 0.336700 F\n0.552527 0.250000 0.163300 F\n0.947473 0.750000 0.663300 F\n0.447474 0.750000 0.836700 F\n0.666507 0.991122 0.416329 F\n0.166507 0.508878 0.083671 F\n0.333493 0.491122 0.583671 F\n0.833493 0.008878 0.916329 F\n0.333493 0.008878 0.583671 F\n0.833493 0.491122 0.916329 F\n0.666507 0.508878 0.416329 F\n0.166507 0.991122 0.083671 F\n0.466997 0.991461 0.366527 F\n0.966997 0.508539 0.133473 F\n0.533003 0.491461 0.633473 F\n0.033003 0.008539 0.866527 F\n0.533003 0.008539 0.633473 F\n0.033003 0.491461 0.866527 F\n0.466997 0.508539 0.366527 F\n0.966997 0.991461 0.133473 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Th",
"N",
"F"
],
"chemical_system": "F-N-Th",
"density": 3.2497449295852587,
"density_atomic": 0.05288692578084082,
"volume": 831.9636535943207,
"volume_molar": 11.386823248065635,
"formula_full": "Th4 N12 F28",
"formula_reduced": "ThN3F7",
"formula_anonymous": "AB3C7",
"energy": -254.87141612,
"energy_per_atom": -5.792532184545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.93541612,
"band_gap": 0.0268999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0009094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.247000Z",
"spacegroup": 62
},
{
"id": "mp-704600",
"created_at": "2022-09-04T14:39:37.511153Z",
"structure_string": "Li1 Ti4 Mn1 P6 O24\n1.0\n7.476377 -4.328725 0.000000\n7.476377 4.328725 0.000000\n4.970101 0.000000 7.066270\nLi Ti Mn P O\n1 4 1 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.854699 0.854699 0.854699 Ti\n0.641957 0.641957 0.641957 Ti\n0.358043 0.358043 0.358043 Ti\n0.145301 0.145301 0.145301 Ti\n0.000000 0.000000 0.000000 Mn\n0.958483 0.251282 0.542605 P\n0.542605 0.958483 0.251282 P\n0.251282 0.542605 0.958483 P\n0.748718 0.457395 0.041517 P\n0.457395 0.041517 0.748718 P\n0.041517 0.748718 0.457395 P\n0.876954 0.693093 0.499945 O\n0.693093 0.499945 0.876954 O\n0.944028 0.085286 0.734609 O\n0.499945 0.876954 0.693093 O\n0.998854 0.191542 0.380993 O\n0.768109 0.414897 0.559389 O\n0.734609 0.944028 0.085286 O\n0.559389 0.768109 0.414897 O\n0.808458 0.619007 0.001146 O\n0.414897 0.559389 0.768109 O\n0.914714 0.265391 0.055972 O\n0.619007 0.001146 0.808458 O\n0.380993 0.998854 0.191542 O\n0.085286 0.734609 0.944028 O\n0.585103 0.440611 0.231891 O\n0.191542 0.380993 0.998854 O\n0.440611 0.231891 0.585103 O\n0.265391 0.055972 0.914714 O\n0.231891 0.585103 0.440611 O\n0.001146 0.808458 0.619007 O\n0.500055 0.123046 0.306907 O\n0.055972 0.914714 0.265391 O\n0.306907 0.500055 0.123046 O\n0.123046 0.306907 0.500055 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Ti",
"density": 2.9886149997271425,
"density_atomic": 0.0787102131177086,
"volume": 457.37393629163677,
"volume_molar": 7.651028400843081,
"formula_full": "Li1 Ti4 Mn1 P6 O24",
"formula_reduced": "LiTi4Mn(PO4)6",
"formula_anonymous": "ABC4D6E24",
"energy": -300.89120375999994,
"energy_per_atom": -8.358088993333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.73520376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9987172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.795000Z",
"spacegroup": 148
},
{
"id": "mp-1217162",
"created_at": "2022-09-04T14:39:37.719690Z",
"structure_string": "Ti4 Co6 Si2\n1.0\n2.415458 -4.183697 0.000000\n2.415458 4.183697 0.000000\n0.000000 0.000000 7.367458\nTi Co Si\n4 6 2\ndirect\n0.333333 0.666667 0.941913 Ti\n0.666667 0.333333 0.058087 Ti\n0.666667 0.333333 0.441913 Ti\n0.333333 0.666667 0.558087 Ti\n0.829031 0.170969 0.750000 Co\n0.829031 0.658062 0.750000 Co\n0.341938 0.170969 0.750000 Co\n0.170969 0.829031 0.250000 Co\n0.170969 0.341938 0.250000 Co\n0.658062 0.829031 0.250000 Co\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Co",
"Si"
],
"chemical_system": "Co-Si-Ti",
"density": 6.704837602610049,
"density_atomic": 0.08058864758332743,
"volume": 148.9043476947815,
"volume_molar": 7.472691179949631,
"formula_full": "Ti4 Co6 Si2",
"formula_reduced": "Ti2Co3Si",
"formula_anonymous": "AB2C3",
"energy": -92.19445198,
"energy_per_atom": -7.682870998333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.33645198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.040538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.048000Z",
"spacegroup": 194
},
{
"id": "mp-772618",
"created_at": "2022-09-04T14:39:37.949115Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.699453 0.000000 0.000000\n-0.101907 8.685957 0.000000\n0.000649 -0.267680 10.095223\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.256631 0.084803 0.622863 Na\n0.998708 0.249807 0.372771 Na\n0.997478 0.251652 0.876172 Na\n0.500485 0.749977 0.625287 Na\n0.265054 0.078387 0.127258 Li\n0.473196 0.272096 0.384715 Li\n0.473859 0.272380 0.888598 Li\n0.521206 0.736168 0.118936 Li\n0.976378 0.736725 0.115795 Li\n0.975287 0.728525 0.612491 Li\n0.742832 0.912944 0.369889 Li\n0.749310 0.909994 0.875523 Li\n0.745218 0.354270 0.113877 Mn\n0.742703 0.360139 0.611180 Mn\n0.246038 0.645654 0.383794 Mn\n0.249197 0.648246 0.892835 Mn\n0.254353 0.406891 0.148053 P\n0.246296 0.414933 0.646317 P\n0.744975 0.594641 0.350248 P\n0.750144 0.594239 0.858114 P\n0.748813 0.039093 0.133567 C\n0.758068 0.044776 0.635494 C\n0.259225 0.948123 0.356815 C\n0.260700 0.956442 0.871583 C\n0.276837 0.095766 0.339009 O\n0.277555 0.102859 0.851125 O\n0.753526 0.082653 0.011621 O\n0.752254 0.082506 0.511837 O\n0.743143 0.141503 0.230250 O\n0.736662 0.150570 0.728586 O\n0.062410 0.313985 0.109640 O\n0.429513 0.308816 0.091223 O\n0.059044 0.315093 0.609593 O\n0.427266 0.326827 0.585645 O\n0.271986 0.418963 0.302385 O\n0.734306 0.427292 0.402206 O\n0.270178 0.425438 0.800450 O\n0.731931 0.427044 0.908707 O\n0.255561 0.574544 0.097211 O\n0.753227 0.582311 0.195120 O\n0.229498 0.580705 0.594559 O\n0.765977 0.582292 0.703560 O\n0.564302 0.694238 0.393005 O\n0.929784 0.685855 0.404214 O\n0.569404 0.696288 0.899613 O\n0.934041 0.683828 0.915569 O\n0.243622 0.855308 0.254188 O\n0.250340 0.859385 0.770788 O\n0.256384 0.892122 0.474517 O\n0.253061 0.905612 0.990943 O\n0.748819 0.894066 0.162603 O\n0.783213 0.903231 0.669655 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.790383174141975,
"density_atomic": 0.08851775833355809,
"volume": 587.4527437087866,
"volume_molar": 6.8033136778125325,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.68965576,
"energy_per_atom": -7.28249338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.78165576,
"band_gap": 3.5574000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.004151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.936000Z",
"spacegroup": 1
},
{
"id": "mp-866286",
"created_at": "2022-09-04T14:39:37.949432Z",
"structure_string": "Ac1 Mg1\n1.0\n4.115365 0.000000 0.000000\n0.000000 4.115365 0.000000\n0.000000 0.000000 4.115365\nAc Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 5.987219052127263,
"density_atomic": 0.028694913276953737,
"volume": 69.69876440108624,
"volume_molar": 20.98678850107092,
"formula_full": "Ac1 Mg1",
"formula_reduced": "AcMg",
"formula_anonymous": "AB",
"energy": -5.87143287,
"energy_per_atom": -2.935716435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.87143287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.008000Z",
"spacegroup": 221
},
{
"id": "mp-1096431",
"created_at": "2022-09-04T14:39:37.972308Z",
"structure_string": "Ce16 Se32\n1.0\n0.582777 16.482176 -1.643883\n-21.873504 -0.004064 -1.418263\n0.053228 -0.003493 21.457981\nCe Se\n16 32\ndirect\n0.603933 0.260653 0.639928 Ce\n0.396067 0.739347 0.360072 Ce\n0.436106 0.418823 0.699221 Ce\n0.563894 0.581177 0.300779 Ce\n0.395988 0.237894 0.360170 Ce\n0.604012 0.762106 0.639830 Ce\n0.672232 0.249755 0.433087 Ce\n0.327768 0.750245 0.566913 Ce\n0.234447 0.082449 0.430356 Ce\n0.765553 0.917551 0.569644 Ce\n0.766027 0.103455 0.569566 Ce\n0.233973 0.896545 0.430434 Ce\n0.563828 0.395346 0.300723 Ce\n0.436172 0.604654 0.699277 Ce\n0.328244 0.250907 0.566899 Ce\n0.671756 0.749093 0.433101 Ce\n0.721073 0.178909 0.665661 Se\n0.278927 0.821091 0.334339 Se\n0.693248 0.330276 0.344452 Se\n0.306752 0.669724 0.655548 Se\n0.213281 0.160802 0.531303 Se\n0.786719 0.839198 0.468697 Se\n0.662200 0.006606 0.540850 Se\n0.337800 0.993394 0.459150 Se\n0.643657 0.317761 0.538365 Se\n0.356343 0.682239 0.461635 Se\n0.569896 0.351283 0.725344 Se\n0.430104 0.648717 0.274656 Se\n0.306962 0.342014 0.655539 Se\n0.693038 0.657986 0.344461 Se\n0.870986 0.014479 0.598241 Se\n0.129014 0.985521 0.401759 Se\n0.278700 0.147704 0.334306 Se\n0.721300 0.852296 0.665694 Se\n0.535806 0.181125 0.392884 Se\n0.464194 0.818875 0.607116 Se\n0.357142 0.306755 0.461970 Se\n0.642858 0.693245 0.538030 Se\n0.787531 0.169584 0.468669 Se\n0.212469 0.830416 0.531331 Se\n0.464348 0.193329 0.607183 Se\n0.535652 0.806671 0.392817 Se\n0.589444 0.483595 0.221521 Se\n0.410556 0.516405 0.778479 Se\n0.430133 0.318504 0.274440 Se\n0.569867 0.681496 0.725560 Se\n0.537610 0.492782 0.378555 Se\n0.462390 0.507218 0.621445 Se\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.0237548852136609,
"density_atomic": 0.006205823482356026,
"volume": 7734.670529458391,
"volume_molar": 97.04015554296284,
"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -274.16114671,
"energy_per_atom": -5.711690556458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.05714671,
"band_gap": 0.8925999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.056000Z",
"spacegroup": 2
},
{
"id": "mp-6442",
"created_at": "2022-09-04T14:39:38.097424Z",
"structure_string": "Li2 Al2 Si8 O20\n1.0\n5.227949 0.000000 0.000000\n0.000000 7.733841 0.000000\n0.000000 4.693340 10.987621\nLi Al Si O\n2 2 8 20\ndirect\n0.257477 0.500000 0.750000 Li\n0.742523 0.500000 0.250000 Li\n0.757854 0.500000 0.750000 Al\n0.242146 0.500000 0.250000 Al\n0.999145 0.789503 0.352101 Si\n0.999145 0.210497 0.147899 Si\n0.000855 0.210497 0.647899 Si\n0.000855 0.789503 0.852101 Si\n0.504759 0.789388 0.001897 Si\n0.495241 0.210612 0.998103 Si\n0.504759 0.210612 0.498103 Si\n0.495241 0.789388 0.501897 Si\n0.787153 0.250718 0.541024 O\n0.022148 0.635015 0.291943 O\n0.977852 0.635015 0.791943 O\n0.022148 0.364985 0.208057 O\n0.977852 0.364985 0.708057 O\n0.212847 0.749282 0.458976 O\n0.787153 0.749282 0.958976 O\n0.212847 0.250718 0.041024 O\n0.287454 0.228456 0.590614 O\n0.461953 0.633595 0.138842 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.956611 0.000000 0.750000 O\n0.043389 0.000000 0.250000 O\n0.712546 0.228456 0.090614 O\n0.461953 0.366405 0.361158 O\n0.287454 0.771544 0.909386 O\n0.712546 0.771544 0.409386 O\n0.538047 0.366405 0.861158 O\n0.538047 0.633595 0.638842 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.2894810160252437,
"density_atomic": 0.07203104678102987,
"volume": 444.2528802514576,
"volume_molar": 8.36047930596782,
"formula_full": "Li2 Al2 Si8 O20",
"formula_reduced": "LiAl(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -257.47106085,
"energy_per_atom": -8.0459706515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.73106085,
"band_gap": 5.3223,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.986000Z",
"spacegroup": 13
},
{
"id": "mp-1096266",
"created_at": "2022-09-04T14:39:43.613276Z",
"structure_string": "La2 Cd1 Pb1\n1.0\n-6.273336 7.234319 10.216563\n6.273336 -7.234319 10.216563\n6.273336 7.234319 -10.216563\nLa Cd Pb\n2 1 1\ndirect\n0.000000 0.260836 0.260836 La\n0.000000 0.739164 0.739164 La\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Cd",
"Pb"
],
"chemical_system": "Cd-La-Pb",
"density": 0.5348958794265911,
"density_atomic": 0.002156745886476218,
"volume": 1854.6459390889895,
"volume_molar": 279.2234726289071,
"formula_full": "La2 Cd1 Pb1",
"formula_reduced": "La2CdPb",
"formula_anonymous": "ABC2",
"energy": -7.63829365,
"energy_per_atom": -1.9095734125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.63829365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5867034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.284000Z",
"spacegroup": 71
},
{
"id": "mp-1037500",
"created_at": "2022-09-04T14:39:37.546764Z",
"structure_string": "Ba1 Mg30 Fe1 O32\n1.0\n8.662677 0.000000 0.000000\n0.000000 8.662677 0.000000\n0.000000 0.000000 8.643235\nBa Mg Fe O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.242243 0.242243 0.000000 Mg\n0.757757 0.242243 0.000000 Mg\n0.242243 0.757757 0.000000 Mg\n0.757757 0.757757 0.000000 Mg\n0.249490 0.249490 0.500000 Mg\n0.750510 0.249490 0.500000 Mg\n0.249490 0.750510 0.500000 Mg\n0.750510 0.750510 0.500000 Mg\n0.250867 0.000000 0.250796 Mg\n0.749133 0.000000 0.250796 Mg\n0.242447 0.500000 0.257211 Mg\n0.757553 0.500000 0.257211 Mg\n0.250867 0.000000 0.749204 Mg\n0.749133 0.000000 0.749204 Mg\n0.242447 0.500000 0.742789 Mg\n0.757553 0.500000 0.742789 Mg\n0.000000 0.250867 0.250796 Mg\n0.500000 0.242447 0.257211 Mg\n0.000000 0.749133 0.250796 Mg\n0.500000 0.757553 0.257211 Mg\n0.000000 0.250867 0.749204 Mg\n0.500000 0.242447 0.742789 Mg\n0.000000 0.749133 0.749204 Mg\n0.500000 0.757553 0.742789 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.252504 O\n0.500000 0.000000 0.256274 O\n0.000000 0.500000 0.256274 O\n0.500000 0.500000 0.279284 O\n0.000000 0.000000 0.747496 O\n0.500000 0.000000 0.743726 O\n0.000000 0.500000 0.743726 O\n0.500000 0.500000 0.720716 O\n0.250217 0.250217 0.249495 O\n0.749783 0.250217 0.249495 O\n0.250217 0.749783 0.249495 O\n0.749783 0.749783 0.249495 O\n0.250217 0.250217 0.750505 O\n0.749783 0.250217 0.750505 O\n0.250217 0.749783 0.750505 O\n0.749783 0.749783 0.750505 O\n0.250508 0.000000 0.000000 O\n0.749492 0.000000 0.000000 O\n0.221269 0.500000 0.000000 O\n0.778731 0.500000 0.000000 O\n0.248723 0.000000 0.500000 O\n0.751277 0.000000 0.500000 O\n0.244290 0.500000 0.500000 O\n0.755710 0.500000 0.500000 O\n0.000000 0.250508 0.000000 O\n0.500000 0.221269 0.000000 O\n0.000000 0.749492 0.000000 O\n0.500000 0.778731 0.000000 O\n0.000000 0.248723 0.500000 O\n0.500000 0.244290 0.500000 O\n0.000000 0.751277 0.500000 O\n0.500000 0.755710 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O",
"density": 3.672056710182197,
"density_atomic": 0.09867324481859409,
"volume": 648.6054058287112,
"volume_molar": 6.103114143120975,
"formula_full": "Ba1 Mg30 Fe1 O32",
"formula_reduced": "BaMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -403.5112991,
"energy_per_atom": -6.3048640484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.2712991,
"band_gap": 3.0322,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0020743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.403000Z",
"spacegroup": 123
},
{
"id": "mp-764915",
"created_at": "2022-09-04T14:39:37.665466Z",
"structure_string": "Li5 Co5 Cu2 O12\n1.0\n-5.016369 -0.083680 -0.030383\n2.289444 4.464241 -0.030391\n0.849000 -1.363827 -9.407243\nLi Co Cu O\n5 5 2 12\ndirect\n0.825153 0.661788 0.491743 Li\n0.677594 0.844353 0.007173 Li\n0.338211 0.174846 0.008258 Li\n0.155648 0.322406 0.492828 Li\n0.081537 0.918467 0.250001 Li\n0.920182 0.079818 0.750000 Co\n0.000000 0.512342 0.007152 Co\n0.487658 0.000001 0.492849 Co\n0.586908 0.413092 0.750001 Co\n0.413746 0.586255 0.250000 Co\n0.745633 0.254368 0.250001 Cu\n0.254060 0.745940 0.750000 Cu\n0.830941 0.321570 0.625783 O\n0.940065 0.766236 0.860270 O\n0.693988 0.533342 0.132080 O\n0.678429 0.169058 0.874218 O\n0.466658 0.306011 0.367921 O\n0.749100 0.946256 0.365518 O\n0.569798 0.724079 0.644870 O\n0.233764 0.059936 0.639730 O\n0.341648 0.825530 0.115738 O\n0.275922 0.430205 0.855130 O\n0.053744 0.250902 0.134483 O\n0.174471 0.658353 0.384262 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 5.145039082930482,
"density_atomic": 0.11467545184736572,
"volume": 209.28629112309287,
"volume_molar": 5.251464601173349,
"formula_full": "Li5 Co5 Cu2 O12",
"formula_reduced": "Li5Co5(CuO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -148.86004689,
"energy_per_atom": -6.202501953750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.42604689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.683000Z",
"spacegroup": 5
},
{
"id": "mp-1181729",
"created_at": "2022-09-04T14:39:37.734953Z",
"structure_string": "Eu4 Mg6 H20\n1.0\n2.822263 8.679147 0.000000\n-2.822263 8.679147 0.000000\n0.000000 2.633181 6.813280\nEu Mg H\n4 6 20\ndirect\n0.616635 0.616635 0.278149 Eu\n0.383365 0.383365 0.721851 Eu\n0.721464 0.721464 0.683743 Eu\n0.278536 0.278536 0.316257 Eu\n0.741123 0.258877 0.000000 Mg\n0.258877 0.741123 0.000000 Mg\n0.824753 0.824753 0.022470 Mg\n0.175247 0.175247 0.977530 Mg\n0.924398 0.924398 0.447158 Mg\n0.075602 0.075602 0.552842 Mg\n0.864449 0.864449 0.740453 H\n0.135551 0.135551 0.259547 H\n0.606655 0.163689 0.028653 H\n0.393345 0.836311 0.971347 H\n0.836311 0.393345 0.971347 H\n0.163689 0.606655 0.028653 H\n0.761557 0.238443 0.500000 H\n0.238443 0.761557 0.500000 H\n0.979909 0.979909 0.176996 H\n0.020091 0.020091 0.823004 H\n0.483933 0.483933 0.196224 H\n0.516067 0.516067 0.803776 H\n0.759643 0.759643 0.296763 H\n0.240357 0.240357 0.703237 H\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.595988 0.093141 0.484089 H\n0.404012 0.906859 0.515911 H\n0.906859 0.404012 0.515911 H\n0.093141 0.595988 0.484089 H\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"H"
],
"chemical_system": "Eu-H-Mg",
"density": 3.8498358017374086,
"density_atomic": 0.08987946850180596,
"volume": 333.7803449449326,
"volume_molar": 6.700240733932462,
"formula_full": "Eu4 Mg6 H20",
"formula_reduced": "Eu2Mg3H10",
"formula_anonymous": "A2B3C10",
"energy": -132.0205285,
"energy_per_atom": -4.400684283333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.4405285,
"band_gap": 0.4420000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0002176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.919000Z",
"spacegroup": 12
}
]
}