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_magnetic&page=1754",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=1752",
"results": [
{
"id": "mp-755505",
"created_at": "2022-09-04T14:47:15.570431Z",
"structure_string": "Li2 Nb1 O1 F5\n1.0\n4.356800 2.520435 0.000000\n-4.356800 2.520435 0.000000\n0.000000 0.057084 4.651158\nLi Nb O F\n2 1 1 5\ndirect\n0.664130 0.342151 0.496512 Li\n0.342151 0.664130 0.496512 Li\n0.024778 0.024778 0.981511 Nb\n0.311577 0.311577 0.753485 O\n0.677604 0.677604 0.254722 F\n0.996627 0.674479 0.755951 F\n0.315834 0.992797 0.252674 F\n0.992797 0.315834 0.252674 F\n0.674479 0.996627 0.755951 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Li",
"Nb",
"O",
"F"
],
"chemical_system": "F-Li-Nb-O",
"density": 3.5402380857119438,
"density_atomic": 0.08810657015719744,
"volume": 102.14902230267771,
"volume_molar": 6.835064342256716,
"formula_full": "Li2 Nb1 O1 F5",
"formula_reduced": "Li2NbOF5",
"formula_anonymous": "ABC2D5",
"energy": -57.77822779,
"energy_per_atom": -6.419803087777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.78122779,
"band_gap": 3.7383,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.902000Z",
"spacegroup": 8
},
{
"id": "mp-756565",
"created_at": "2022-09-04T14:47:18.389184Z",
"structure_string": "Li2 Ti7 O15\n1.0\n1.494780 9.122142 0.000000\n-1.494780 9.122142 0.000000\n0.000000 1.451700 9.443210\nLi Ti O\n2 7 15\ndirect\n0.841097 0.841097 0.723544 Li\n0.158903 0.158903 0.276456 Li\n0.810617 0.810617 0.398977 Ti\n0.682223 0.682223 0.948860 Ti\n0.496152 0.496152 0.660596 Ti\n0.503848 0.503848 0.339404 Ti\n0.000000 0.000000 0.000000 Ti\n0.317777 0.317777 0.051140 Ti\n0.189383 0.189383 0.601023 Ti\n0.987411 0.987411 0.210998 O\n0.799405 0.799405 0.924737 O\n0.812551 0.812551 0.184211 O\n0.769406 0.769406 0.597130 O\n0.625330 0.625330 0.607519 O\n0.573201 0.573201 0.991739 O\n0.597883 0.597883 0.302464 O\n0.000000 0.000000 0.500000 O\n0.402117 0.402117 0.697536 O\n0.426799 0.426799 0.008261 O\n0.374670 0.374670 0.392481 O\n0.230594 0.230594 0.402870 O\n0.187449 0.187449 0.815789 O\n0.200595 0.200595 0.075263 O\n0.012589 0.012589 0.789002 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.7975008007191073,
"density_atomic": 0.09319390106073429,
"volume": 257.52758202877726,
"volume_molar": 6.4619472856655955,
"formula_full": "Li2 Ti7 O15",
"formula_reduced": "Li2Ti7O15",
"formula_anonymous": "A2B7C15",
"energy": -212.45197412,
"energy_per_atom": -8.852165588333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.14697412,
"band_gap": 1.2216,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.443000Z",
"spacegroup": 12
},
{
"id": "mp-667421",
"created_at": "2022-09-04T14:47:18.523634Z",
"structure_string": "Sr24 Te24 O72\n1.0\n5.993651 0.000000 0.000000\n-2.993281 14.280886 0.000000\n-2.937434 -2.418116 26.430364\nSr Te O\n24 24 72\ndirect\n0.719929 0.564130 0.444982 Sr\n0.212204 0.936370 0.054995 Sr\n0.875984 0.327627 0.923599 Sr\n0.769088 0.346083 0.637156 Sr\n0.123906 0.538645 0.210836 Sr\n0.280667 0.152919 0.861300 Sr\n0.716198 0.846440 0.138913 Sr\n0.635834 0.443447 0.302507 Sr\n0.873992 0.962719 0.290006 Sr\n0.126549 0.672616 0.077057 Sr\n0.229264 0.654055 0.362358 Sr\n0.966931 0.750532 0.749813 Sr\n0.501255 0.500001 0.999931 Sr\n0.365947 0.557111 0.697683 Sr\n0.122538 0.171005 0.576779 Sr\n0.610478 0.944285 0.802974 Sr\n0.878795 0.827964 0.423980 Sr\n0.281066 0.435598 0.555135 Sr\n0.497841 0.000418 0.499681 Sr\n0.878081 0.461606 0.789380 Sr\n0.033617 0.249028 0.249703 Sr\n0.124174 0.039910 0.710331 Sr\n0.390245 0.057150 0.197207 Sr\n0.787020 0.064276 0.944780 Sr\n0.129369 0.405361 0.384279 Te\n0.722454 0.686040 0.292786 Te\n0.638846 0.297058 0.499620 Te\n0.838999 0.094312 0.115180 Te\n0.342524 0.203539 0.000390 Te\n0.535480 0.843000 0.673040 Te\n0.361487 0.703640 0.500473 Te\n0.978603 0.884410 0.573598 Te\n0.243762 0.815150 0.208340 Te\n0.019294 0.115938 0.426050 Te\n0.158791 0.905729 0.884957 Te\n0.396974 0.413005 0.860707 Te\n0.754253 0.185966 0.792374 Te\n0.660169 0.796907 0.999778 Te\n0.022506 0.614419 0.926761 Te\n0.869828 0.594340 0.615851 Te\n0.618951 0.085314 0.640345 Te\n0.278915 0.313925 0.707814 Te\n0.602451 0.586771 0.139454 Te\n0.980916 0.384028 0.073650 Te\n0.485775 0.341703 0.173312 Te\n0.513737 0.658503 0.827287 Te\n0.378400 0.913437 0.359596 Te\n0.464369 0.158492 0.326903 Te\n0.039107 0.898130 0.214384 O\n0.525780 0.702066 0.443667 O\n0.901309 0.664414 0.155513 O\n0.272959 0.897166 0.554502 O\n0.800759 0.675661 0.362681 O\n0.562232 0.336649 0.826637 O\n0.427057 0.604672 0.287093 O\n0.067090 0.696831 0.465026 O\n0.012100 0.001480 0.612228 O\n0.239108 0.074937 0.008730 O\n0.473056 0.295874 0.556226 O\n0.580736 0.833912 0.344436 O\n0.572908 0.997872 0.110582 O\n0.003143 0.366659 0.317366 O\n0.895822 0.498225 0.887557 O\n0.344892 0.219068 0.185808 O\n0.993404 0.999833 0.387009 O\n0.440106 0.280987 0.312740 O\n0.409792 0.485430 0.376121 O\n0.341060 0.882405 0.425856 O\n0.195829 0.322970 0.637902 O\n0.427298 0.000980 0.888652 O\n0.893209 0.162248 0.674088 O\n0.048363 0.015027 0.123996 O\n0.806649 0.900785 0.512269 O\n0.960835 0.103708 0.786805 O\n0.106696 0.500947 0.112293 O\n0.900705 0.597130 0.988770 O\n0.122668 0.200593 0.942938 O\n0.891535 0.593510 0.274332 O\n0.657183 0.117311 0.574172 O\n0.814845 0.132801 0.182166 O\n0.440713 0.664496 0.173721 O\n0.720649 0.100935 0.442991 O\n0.324018 0.600680 0.943451 O\n0.680709 0.397727 0.055311 O\n0.261790 0.824988 0.138360 O\n0.767401 0.925584 0.992149 O\n0.589931 0.513287 0.624186 O\n0.577368 0.392780 0.712808 O\n0.037158 0.498806 0.609929 O\n0.960017 0.500263 0.389129 O\n0.178666 0.863846 0.818445 O\n0.667188 0.595260 0.781594 O\n0.474812 0.093917 0.773043 O\n0.467241 0.380394 0.926700 O\n0.219920 0.627336 0.788192 O\n0.880040 0.797585 0.056729 O\n0.105376 0.400883 0.012079 O\n0.601953 0.198427 0.967067 O\n0.203197 0.096759 0.280812 O\n0.778961 0.370486 0.212643 O\n0.306935 0.871843 0.711492 O\n0.931663 0.301627 0.535091 O\n0.116077 0.408054 0.727004 O\n0.100632 0.333097 0.844524 O\n0.654390 0.426156 0.493255 O\n0.998523 0.631525 0.682734 O\n0.794364 0.904884 0.719809 O\n0.348334 0.575382 0.509147 O\n0.532015 0.620084 0.073516 O\n0.104793 0.834922 0.326396 O\n0.563091 0.720179 0.685552 O\n0.334575 0.405237 0.219341 O\n0.648156 0.780458 0.813114 O\n0.952309 0.986675 0.876274 O\n0.689228 0.127044 0.288183 O\n0.731332 0.174308 0.862088 O\n0.526033 0.905913 0.226597 O\n0.417204 0.164799 0.655846 O\n0.186920 0.099515 0.487901 O\n0.404784 0.802403 0.034416 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Sr",
"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 4.636886935741783,
"density_atomic": 0.05304341763770899,
"volume": 2262.2976675373766,
"volume_molar": 11.353229162441469,
"formula_full": "Sr24 Te24 O72",
"formula_reduced": "SrTeO3",
"formula_anonymous": "ABC3",
"energy": -757.2473180600001,
"energy_per_atom": -6.310394317166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -707.78331806,
"band_gap": 3.4208000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.851000Z",
"spacegroup": 2
},
{
"id": "mp-1019572",
"created_at": "2022-09-04T14:47:15.571737Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n5.333827 0.000000 0.000000\n0.103594 8.742462 0.000000\n2.573694 0.036284 9.357597\nCa Al Si O\n4 8 4 24\ndirect\n0.238411 0.689086 0.004315 Ca\n0.751718 0.188070 0.488940 Ca\n0.747936 0.311331 0.003876 Ca\n0.262931 0.812089 0.484524 Ca\n0.920622 0.905128 0.289088 Al\n0.076825 0.403609 0.214873 Al\n0.416435 0.100088 0.288392 Al\n0.924681 0.597388 0.786689 Al\n0.246851 0.090646 0.002170 Al\n0.776956 0.591430 0.492842 Al\n0.750062 0.908279 0.004886 Al\n0.248196 0.407595 0.501506 Al\n0.424164 0.402312 0.789518 Si\n0.568492 0.901601 0.714171 Si\n0.065372 0.093315 0.713623 Si\n0.578125 0.597744 0.211426 Si\n0.019950 0.922982 0.098321 O\n0.964422 0.727720 0.364114 O\n0.608833 0.977420 0.364212 O\n0.509300 0.419029 0.611933 O\n0.448534 0.232407 0.856700 O\n0.131750 0.474050 0.856993 O\n0.479716 0.913081 0.889469 O\n0.576390 0.739892 0.633302 O\n0.853815 0.987477 0.655185 O\n0.976367 0.414666 0.403001 O\n0.062763 0.235731 0.123075 O\n0.382967 0.489859 0.148148 O\n0.983738 0.086965 0.888198 O\n0.062431 0.255342 0.634283 O\n0.353376 0.006923 0.654019 O\n0.500880 0.587029 0.389430 O\n0.554487 0.765350 0.139908 O\n0.868617 0.525005 0.143294 O\n0.520244 0.077007 0.095984 O\n0.448393 0.276347 0.368111 O\n0.107475 0.027422 0.364786 O\n0.032966 0.578033 0.599272 O\n0.937850 0.768835 0.873769 O\n0.616959 0.511716 0.853656 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.320270671313547,
"density_atomic": 0.09166910156615891,
"volume": 436.3520457450041,
"volume_molar": 6.569433600975934,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -314.89348121,
"energy_per_atom": -7.87233703025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.40548121,
"band_gap": 4.4975000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.998000Z",
"spacegroup": 1
},
{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Ba",
"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 5.998071314732212,
"density_atomic": 0.06170040726110021,
"volume": 226.9028783028224,
"volume_molar": 9.76029337134819,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.42679772,
"energy_per_atom": -6.030485551428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.61779772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.937000Z",
"spacegroup": 6
},
{
"id": "mp-1522602",
"created_at": "2022-09-04T14:47:18.555735Z",
"structure_string": "Ba1 Na1 Tb1 Bi1 O6\n1.0\n-0.000000 -4.354810 -4.354810\n4.354810 -0.000000 -4.354810\n4.354810 -4.354810 0.000000\nBa Na Tb Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 -0.000000 Bi\n0.756756 0.243244 0.243244 O\n0.243244 0.756756 0.756756 O\n0.756756 0.243244 0.756756 O\n0.243244 0.756756 0.243244 O\n0.756756 0.756756 0.243244 O\n0.243244 0.243244 0.756756 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Tb",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Na-O-Tb",
"density": 6.2755008779070796,
"density_atomic": 0.06054278150189824,
"volume": 165.17245742477925,
"volume_molar": 9.946917882871277,
"formula_full": "Ba1 Na1 Tb1 Bi1 O6",
"formula_reduced": "BaNaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -64.90968473000001,
"energy_per_atom": -6.490968473000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.78768473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.385000Z",
"spacegroup": 216
},
{
"id": "mp-754840",
"created_at": "2022-09-04T14:47:12.885321Z",
"structure_string": "Ta2 As2 O8\n1.0\n5.578090 0.000000 0.000000\n0.000000 5.127199 0.000000\n0.000000 1.080466 5.610250\nTa As O\n2 2 8\ndirect\n0.341050 0.503631 0.487098 Ta\n0.658950 0.503631 0.987098 Ta\n0.178569 0.050831 0.075133 As\n0.821431 0.050831 0.575133 As\n0.867819 0.788789 0.843792 O\n0.400748 0.661444 0.763208 O\n0.616054 0.269537 0.708153 O\n0.088321 0.253909 0.607666 O\n0.132181 0.788789 0.343792 O\n0.599252 0.661444 0.263208 O\n0.383946 0.269537 0.208153 O\n0.911679 0.253909 0.107666 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"As",
"O"
],
"chemical_system": "As-O-Ta",
"density": 6.620651584373198,
"density_atomic": 0.07478824475052102,
"volume": 160.45302360056257,
"volume_molar": 8.052255779084916,
"formula_full": "Ta2 As2 O8",
"formula_reduced": "TaAsO4",
"formula_anonymous": "ABC4",
"energy": -103.44283313,
"energy_per_atom": -8.620236094166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.94683313000002,
"band_gap": 2.6967000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.983000Z",
"spacegroup": 7
},
{
"id": "mp-1195998",
"created_at": "2022-09-04T14:47:12.898259Z",
"structure_string": "Th2 V4 H8 O18\n1.0\n6.872509 0.053494 1.881834\n0.181125 7.317988 1.577744\n0.012118 0.002476 7.839408\nTh V H O\n2 4 8 18\ndirect\n0.641776 0.755346 0.916984 Th\n0.358224 0.244654 0.083016 Th\n0.206312 0.664235 0.745868 V\n0.793688 0.335765 0.254132 V\n0.272120 0.707449 0.292705 V\n0.727880 0.292551 0.707295 V\n0.602062 0.826592 0.508866 H\n0.397938 0.173408 0.491134 H\n0.829788 0.789123 0.487210 H\n0.170212 0.210877 0.512790 H\n0.766630 0.008852 0.134227 H\n0.233370 0.991148 0.865773 H\n0.904562 0.823903 0.157013 H\n0.095438 0.176097 0.842987 H\n0.382721 0.547182 0.158021 O\n0.617279 0.452818 0.841979 O\n0.343266 0.804172 0.814196 O\n0.656734 0.195828 0.185804 O\n0.393158 0.903941 0.158880 O\n0.606842 0.096059 0.841120 O\n0.971366 0.748976 0.765218 O\n0.028634 0.251024 0.234782 O\n0.209540 0.455479 0.880920 O\n0.790460 0.544521 0.119080 O\n0.326962 0.657587 0.510200 O\n0.673038 0.342413 0.489800 O\n0.031585 0.728696 0.318014 O\n0.968415 0.271304 0.681986 O\n0.706240 0.825776 0.568975 O\n0.293760 0.174224 0.431025 O\n0.811346 0.892315 0.090225 O\n0.188654 0.107685 0.909775 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Th",
"V",
"H",
"O"
],
"chemical_system": "H-O-Th-V",
"density": 4.062408408044421,
"density_atomic": 0.08121847073294557,
"volume": 393.99904616794856,
"volume_molar": 7.414742860403515,
"formula_full": "Th2 V4 H8 O18",
"formula_reduced": "ThV2H4O9",
"formula_anonymous": "AB2C4D9",
"energy": -241.73206107,
"energy_per_atom": -7.5541269084375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.56606107,
"band_gap": 3.1451,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.297000Z",
"spacegroup": 2
},
{
"id": "mp-625941",
"created_at": "2022-09-04T14:47:18.971314Z",
"structure_string": "Te1 H6 O6\n1.0\n0.000000 3.893369 4.453338\n3.701474 0.000000 4.453338\n3.701474 3.893369 0.000000\nTe H O\n1 6 6\ndirect\n0.024106 0.975894 0.975894 Te\n0.141343 0.372230 0.858657 H\n0.212789 0.787211 0.420194 H\n0.548506 0.451494 0.232977 H\n0.767023 0.232977 0.451494 H\n0.627770 0.858657 0.372230 H\n0.579806 0.420194 0.787211 H\n0.273096 0.726904 0.726904 O\n0.226265 0.208440 0.773735 O\n0.265976 0.734024 0.238251 O\n0.738167 0.261833 0.261833 O\n0.791560 0.773735 0.208440 O\n0.761749 0.238251 0.734024 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 2.9709021776803763,
"density_atomic": 0.10128087119384392,
"volume": 128.35592591930794,
"volume_molar": 5.945980409740037,
"formula_full": "Te1 H6 O6",
"formula_reduced": "Te(HO)6",
"formula_anonymous": "AB6C6",
"energy": -69.0485226,
"energy_per_atom": -5.3114248153846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.9265226,
"band_gap": 1.9116,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.897000Z",
"spacegroup": 42
},
{
"id": "mp-753799",
"created_at": "2022-09-04T14:47:15.497911Z",
"structure_string": "Cs2 Tm2 O4\n1.0\n1.752845 -3.036017 0.000000\n1.752845 3.036017 0.000000\n0.000000 0.000000 13.698773\nCs Tm O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.333333 0.666667 0.419026 O\n0.333333 0.666667 0.080974 O\n0.666667 0.333333 0.580974 O\n0.666667 0.333333 0.919026 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Tm",
"O"
],
"chemical_system": "Cs-O-Tm",
"density": 7.604244738444427,
"density_atomic": 0.05486945026477441,
"volume": 145.80062241184714,
"volume_molar": 10.975398388246928,
"formula_full": "Cs2 Tm2 O4",
"formula_reduced": "CsTmO2",
"formula_anonymous": "ABC2",
"energy": -54.54952538,
"energy_per_atom": -6.8186906725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.80152538,
"band_gap": 2.776,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.969000Z",
"spacegroup": 194
},
{
"id": "mp-1213336",
"created_at": "2022-09-04T14:47:18.526424Z",
"structure_string": "Er12 Co4 Sn2\n1.0\n-4.686064 4.780435 4.934688\n4.686064 -4.780435 4.934688\n4.686064 4.780435 -4.934688\nEr Co Sn\n12 4 2\ndirect\n0.316659 0.617184 0.300524 Er\n0.683341 0.382817 0.699476 Er\n0.316659 0.016135 0.699476 Er\n0.683341 0.983865 0.300524 Er\n0.443816 0.227327 0.216489 Er\n0.556184 0.772673 0.783511 Er\n0.010838 0.227327 0.783511 Er\n0.989162 0.772673 0.216489 Er\n0.184352 0.290617 0.474969 Er\n0.815648 0.709383 0.525031 Er\n0.184352 0.709383 0.893735 Er\n0.815648 0.290617 0.106265 Er\n0.113922 0.613922 0.500000 Co\n0.886079 0.386079 0.500000 Co\n0.381615 0.000000 0.381615 Co\n0.618385 0.000000 0.618385 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Co",
"Sn"
],
"chemical_system": "Co-Er-Sn",
"density": 9.314319256783707,
"density_atomic": 0.040707757754878414,
"volume": 442.17615984616305,
"volume_molar": 14.79359486283252,
"formula_full": "Er12 Co4 Sn2",
"formula_reduced": "Er6Co2Sn",
"formula_anonymous": "AB2C6",
"energy": -97.57413934,
"energy_per_atom": -5.420785518888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.57413934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.045000Z",
"spacegroup": 71
},
{
"id": "mp-109",
"created_at": "2022-09-04T14:47:15.508645Z",
"structure_string": "Si4\n1.0\n0.000000 2.672685 4.663443\n2.457374 0.000000 4.663443\n2.457374 2.672685 0.000000\nSi\n4\ndirect\n0.728640 0.271360 0.728640 Si\n0.271360 0.728640 0.271360 Si\n0.778683 0.778683 0.221317 Si\n0.221317 0.221317 0.778683 Si\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 3.045338303545288,
"density_atomic": 0.0652986627694257,
"volume": 61.25699716277941,
"volume_molar": 9.222456486229456,
"formula_full": "Si4",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -20.51879453,
"energy_per_atom": -5.1296986325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.51879453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.267000Z",
"spacegroup": 69
}
]
}