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=band_gap&page=113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=111",
"results": [
{
"id": "mp-706872",
"created_at": "2022-09-04T14:45:43.289275Z",
"structure_string": "Na32 Tb16 O48\n1.0\n7.222754 0.000000 0.000000\n2.330736 6.839840 0.000000\n3.083929 2.441736 24.758018\nNa Tb O\n32 16 48\ndirect\n0.826500 0.491081 0.868697 Na\n0.173525 0.572904 0.812853 Na\n0.611670 0.505209 0.561092 Na\n0.506245 0.492716 0.737675 Na\n0.160337 0.261966 0.754145 Na\n0.081190 0.533710 0.314733 Na\n0.000000 0.500000 0.500000 Na\n0.661397 0.243764 0.495031 Na\n0.493755 0.507284 0.262325 Na\n0.160099 0.256544 0.247096 Na\n0.357963 0.204404 0.866795 Na\n0.000000 0.500000 0.000000 Na\n0.764989 0.159776 0.000420 Na\n0.884403 0.246906 0.618762 Na\n0.597032 0.726439 0.634990 Na\n0.402968 0.273561 0.365010 Na\n0.115597 0.753094 0.381238 Na\n0.057629 0.191456 0.933136 Na\n0.943553 0.183428 0.106094 Na\n0.642037 0.795596 0.133205 Na\n0.839901 0.743456 0.752904 Na\n0.056447 0.816572 0.893906 Na\n0.338603 0.756236 0.504969 Na\n0.942371 0.808544 0.066864 Na\n0.918810 0.466290 0.685267 Na\n0.839663 0.738034 0.245855 Na\n0.388330 0.494791 0.438908 Na\n0.235011 0.840224 0.999580 Na\n0.255592 0.502679 0.629010 Na\n0.826475 0.427096 0.187147 Na\n0.744408 0.497321 0.370990 Na\n0.173500 0.508919 0.131303 Na\n0.162409 0.887237 0.689520 Tb\n0.708474 0.857211 0.435320 Tb\n0.230811 0.853791 0.187945 Tb\n0.639117 0.858053 0.941737 Tb\n0.566017 0.537113 0.065691 Tb\n0.564870 0.106586 0.687641 Tb\n0.056214 0.141456 0.433537 Tb\n0.548611 0.162756 0.182948 Tb\n0.451389 0.837244 0.817052 Tb\n0.943786 0.858544 0.566463 Tb\n0.435130 0.893414 0.312359 Tb\n0.769189 0.146209 0.812055 Tb\n0.433983 0.462887 0.934309 Tb\n0.291526 0.142789 0.564680 Tb\n0.837591 0.112763 0.310480 Tb\n0.360883 0.141947 0.058263 Tb\n0.161611 0.587521 0.724000 O\n0.667204 0.573860 0.470289 O\n0.577261 0.400694 0.650503 O\n0.240558 0.178389 0.653763 O\n0.181017 0.562290 0.221720 O\n0.078296 0.440262 0.407407 O\n0.108495 0.095991 0.837760 O\n0.761281 0.164083 0.401106 O\n0.684033 0.521085 0.972419 O\n0.504120 0.492916 0.166886 O\n0.623258 0.074494 0.579697 O\n0.262639 0.166636 0.152686 O\n0.112909 0.931263 0.804121 O\n0.138279 0.475191 0.900871 O\n0.145975 0.120149 0.340368 O\n0.488575 0.148242 0.777317 O\n0.696590 0.185043 0.903170 O\n0.609488 0.922033 0.544854 O\n0.470762 0.826388 0.722060 O\n0.626630 0.196282 0.089875 O\n0.004698 0.166068 0.527633 O\n0.869970 0.104946 0.718771 O\n0.130030 0.895054 0.281229 O\n0.995302 0.833932 0.472367 O\n0.529238 0.173612 0.277940 O\n0.390512 0.077967 0.455146 O\n0.597437 0.854932 0.037323 O\n0.511425 0.851758 0.222683 O\n0.854025 0.879851 0.659632 O\n0.080154 0.156282 0.022477 O\n0.887091 0.068737 0.195879 O\n0.737361 0.833364 0.847314 O\n0.919846 0.843718 0.977523 O\n0.376742 0.925506 0.420303 O\n0.495880 0.507084 0.833114 O\n0.402563 0.145068 0.962677 O\n0.238719 0.835917 0.598894 O\n0.891505 0.904009 0.162240 O\n0.921704 0.559738 0.592593 O\n0.818983 0.437710 0.778280 O\n0.759442 0.821611 0.346237 O\n0.373370 0.803718 0.910125 O\n0.422739 0.599306 0.349497 O\n0.332796 0.426140 0.529711 O\n0.303410 0.814957 0.096830 O\n0.861721 0.524809 0.099129 O\n0.838389 0.412479 0.276000 O\n0.315967 0.478915 0.027581 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Na",
"Tb",
"O"
],
"chemical_system": "Na-O-Tb",
"density": 5.493619460264622,
"density_atomic": 0.07848860179144744,
"volume": 1223.1075316525857,
"volume_molar": 7.672630958570862,
"formula_full": "Na32 Tb16 O48",
"formula_reduced": "Na2TbO3",
"formula_anonymous": "AB2C3",
"energy": -568.8536486500001,
"energy_per_atom": -5.925558840104167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.53364865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9939351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.665000Z",
"spacegroup": 2
},
{
"id": "mp-570070",
"created_at": "2022-09-04T14:45:43.173120Z",
"structure_string": "Yb4 Ge6 Rh7\n1.0\n-4.174287 4.174287 4.174287\n4.174287 -4.174287 4.174287\n4.174287 4.174287 -4.174287\nYb Ge Rh\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.679711 0.679711 0.000000 Ge\n0.320289 0.000000 0.320289 Ge\n0.000000 0.320289 0.320289 Ge\n0.320289 0.320289 0.000000 Ge\n0.679711 0.000000 0.679711 Ge\n0.000000 0.679711 0.679711 Ge\n0.750000 0.250000 0.500000 Rh\n0.750000 0.500000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n0.250000 0.500000 0.750000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.750000 0.250000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Yb",
"density": 10.549301382331928,
"density_atomic": 0.05843082442541435,
"volume": 290.942326540337,
"volume_molar": 10.306444961575254,
"formula_full": "Yb4 Ge6 Rh7",
"formula_reduced": "Yb4Ge6Rh7",
"formula_anonymous": "A4B6C7",
"energy": -99.91692317000002,
"energy_per_atom": -5.87746606882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.91692317000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.461000Z",
"spacegroup": 229
},
{
"id": "mp-4230",
"created_at": "2022-09-04T14:45:43.204047Z",
"structure_string": "Sc3 Tl1 C1\n1.0\n4.557978 0.000000 0.000000\n0.000000 4.557978 0.000000\n0.000000 0.000000 4.557978\nSc Tl C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sc",
"Tl",
"C"
],
"chemical_system": "C-Sc-Tl",
"density": 6.159752562768028,
"density_atomic": 0.05280235959515244,
"volume": 94.69273794459421,
"volume_molar": 11.40505993704279,
"formula_full": "Sc3 Tl1 C1",
"formula_reduced": "Sc3TlC",
"formula_anonymous": "ABC3",
"energy": -33.69686878,
"energy_per_atom": -6.739373756000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.69686878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.68e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.966000Z",
"spacegroup": 221
},
{
"id": "mp-1205536",
"created_at": "2022-09-04T14:45:43.207472Z",
"structure_string": "La4 Os4 I2\n1.0\n2.170545 -3.759495 0.000000\n2.170545 3.759495 0.000000\n0.000000 0.000000 18.100552\nLa Os I\n4 4 2\ndirect\n0.000000 0.000000 0.108429 La\n0.000000 0.000000 0.891571 La\n0.000000 0.000000 0.608429 La\n0.000000 0.000000 0.391571 La\n0.333333 0.666667 0.506087 Os\n0.666667 0.333333 0.493913 Os\n0.666667 0.333333 0.006087 Os\n0.333333 0.666667 0.993913 Os\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Os",
"I"
],
"chemical_system": "I-La-Os",
"density": 8.827254791251956,
"density_atomic": 0.03385165290369595,
"volume": 295.40655011584954,
"volume_molar": 17.789798262236403,
"formula_full": "La4 Os4 I2",
"formula_reduced": "La2Os2I",
"formula_anonymous": "AB2C2",
"energy": -74.43615204,
"energy_per_atom": -7.443615203999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.67815204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1140962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.004000Z",
"spacegroup": 194
},
{
"id": "mp-1314",
"created_at": "2022-09-04T14:45:43.384993Z",
"structure_string": "Li96 Si56\n1.0\n8.531238 0.000000 0.000000\n0.000000 14.312682 0.000000\n0.000000 0.000000 19.622662\nLi Si\n96 56\ndirect\n0.661751 0.834148 0.250000 Li\n0.161751 0.665852 0.250000 Li\n0.838249 0.334148 0.750000 Li\n0.338249 0.165852 0.750000 Li\n0.613080 0.631190 0.250000 Li\n0.113080 0.868810 0.250000 Li\n0.886920 0.131190 0.750000 Li\n0.386920 0.368810 0.750000 Li\n0.496279 0.472434 0.375000 Li\n0.996279 0.027566 0.125000 Li\n0.003721 0.972434 0.625000 Li\n0.503721 0.527566 0.875000 Li\n0.503721 0.527566 0.625000 Li\n0.003721 0.972434 0.875000 Li\n0.996279 0.027566 0.375000 Li\n0.496279 0.472434 0.125000 Li\n0.842441 0.494911 0.388345 Li\n0.342441 0.005089 0.111655 Li\n0.657559 0.994911 0.611655 Li\n0.157559 0.505089 0.888345 Li\n0.157559 0.505089 0.611655 Li\n0.657559 0.994911 0.888345 Li\n0.342441 0.005089 0.388345 Li\n0.842441 0.494911 0.111655 Li\n0.877105 0.659589 0.165647 Li\n0.377105 0.840411 0.334353 Li\n0.622895 0.159589 0.834353 Li\n0.122895 0.340411 0.665647 Li\n0.122895 0.340411 0.834353 Li\n0.622895 0.159589 0.665647 Li\n0.377105 0.840411 0.165647 Li\n0.877105 0.659589 0.334353 Li\n0.370439 0.934319 0.972197 Li\n0.870439 0.565681 0.527803 Li\n0.129561 0.434319 0.027803 Li\n0.629561 0.065681 0.472197 Li\n0.629561 0.065681 0.027803 Li\n0.129561 0.434319 0.472197 Li\n0.870439 0.565681 0.972197 Li\n0.370439 0.934319 0.527803 Li\n0.630432 0.263484 0.112699 Li\n0.130432 0.236516 0.387301 Li\n0.869568 0.763484 0.887301 Li\n0.369568 0.736516 0.612699 Li\n0.369568 0.736516 0.887301 Li\n0.869568 0.763484 0.612699 Li\n0.130432 0.236516 0.112699 Li\n0.630432 0.263484 0.387301 Li\n0.366860 0.567358 0.995146 Li\n0.866860 0.932642 0.504854 Li\n0.133140 0.067358 0.004854 Li\n0.633140 0.432642 0.495146 Li\n0.633140 0.432642 0.004854 Li\n0.133140 0.067358 0.495146 Li\n0.866860 0.932642 0.995146 Li\n0.366860 0.567358 0.504854 Li\n0.371822 0.638839 0.145063 Li\n0.871822 0.861161 0.354937 Li\n0.128178 0.138839 0.854937 Li\n0.628178 0.361161 0.645063 Li\n0.628178 0.361161 0.854937 Li\n0.128178 0.138839 0.645063 Li\n0.871822 0.861161 0.145063 Li\n0.371822 0.638839 0.354937 Li\n0.870491 0.743668 0.031570 Li\n0.370491 0.756332 0.468430 Li\n0.629509 0.243668 0.968430 Li\n0.129509 0.256332 0.531570 Li\n0.129509 0.256332 0.968430 Li\n0.629509 0.243668 0.531570 Li\n0.370491 0.756332 0.031570 Li\n0.870491 0.743668 0.468430 Li\n0.137915 0.477849 0.328636 Li\n0.637915 0.022151 0.171364 Li\n0.362085 0.977849 0.671364 Li\n0.862085 0.522151 0.828636 Li\n0.862085 0.522151 0.671364 Li\n0.362085 0.977849 0.828636 Li\n0.637915 0.022151 0.328636 Li\n0.137915 0.477849 0.171364 Li\n0.862649 0.162568 0.311093 Li\n0.362649 0.337432 0.188907 Li\n0.637351 0.662568 0.688907 Li\n0.137351 0.837432 0.811093 Li\n0.137351 0.837432 0.688907 Li\n0.637351 0.662568 0.811093 Li\n0.362649 0.337432 0.311093 Li\n0.862649 0.162568 0.188907 Li\n0.608819 0.843372 0.812806 Li\n0.108819 0.656628 0.687194 Li\n0.891181 0.343372 0.187194 Li\n0.391181 0.156628 0.312806 Li\n0.391181 0.156628 0.187194 Li\n0.891181 0.343372 0.312806 Li\n0.108819 0.656628 0.812806 Li\n0.608819 0.843372 0.687194 Li\n0.615657 0.492192 0.750000 Si\n0.115657 0.007808 0.750000 Si\n0.884343 0.992192 0.250000 Si\n0.384343 0.507808 0.250000 Si\n0.122276 0.488039 0.750000 Si\n0.622276 0.011961 0.750000 Si\n0.377724 0.988039 0.250000 Si\n0.877724 0.511961 0.250000 Si\n0.371789 0.735461 0.750000 Si\n0.871789 0.764539 0.750000 Si\n0.128211 0.235461 0.250000 Si\n0.628211 0.264539 0.250000 Si\n0.367024 0.569558 0.750000 Si\n0.867024 0.930442 0.750000 Si\n0.132976 0.069558 0.250000 Si\n0.632976 0.430442 0.250000 Si\n0.123876 0.751950 0.367843 Si\n0.623876 0.748050 0.132157 Si\n0.376124 0.251950 0.632157 Si\n0.876124 0.248050 0.867843 Si\n0.876124 0.248050 0.632157 Si\n0.376124 0.251950 0.867843 Si\n0.623876 0.748050 0.367843 Si\n0.123876 0.751950 0.132157 Si\n0.106531 0.614015 0.434983 Si\n0.606531 0.885985 0.065017 Si\n0.393469 0.114015 0.565017 Si\n0.893469 0.385985 0.934983 Si\n0.893469 0.385985 0.565017 Si\n0.393469 0.114015 0.934983 Si\n0.606531 0.885985 0.434983 Si\n0.106531 0.614015 0.065017 Si\n0.117767 0.666445 0.550609 Si\n0.617767 0.833555 0.949391 Si\n0.382233 0.166445 0.449391 Si\n0.882233 0.333555 0.050609 Si\n0.882233 0.333555 0.449391 Si\n0.382233 0.166445 0.050609 Si\n0.617767 0.833555 0.550609 Si\n0.117767 0.666445 0.949391 Si\n0.119922 0.831416 0.553142 Si\n0.619922 0.668584 0.946858 Si\n0.380078 0.331416 0.446858 Si\n0.880078 0.168584 0.053142 Si\n0.880078 0.168584 0.446858 Si\n0.380078 0.331416 0.053142 Si\n0.619922 0.668584 0.553142 Si\n0.119922 0.831416 0.946858 Si\n0.131146 0.885834 0.439174 Si\n0.631146 0.614166 0.060826 Si\n0.368854 0.385834 0.560826 Si\n0.868854 0.114166 0.939174 Si\n0.868854 0.114166 0.560826 Si\n0.368854 0.385834 0.939174 Si\n0.631146 0.614166 0.439174 Si\n0.131146 0.885834 0.060826 Si\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Li",
"Si"
],
"chemical_system": "Li-Si",
"density": 1.5518017566806515,
"density_atomic": 0.06343845313004094,
"volume": 2396.023113748043,
"volume_molar": 9.492887141581715,
"formula_full": "Li96 Si56",
"formula_reduced": "Li12Si7",
"formula_anonymous": "A7B12",
"energy": -520.81048617,
"energy_per_atom": -3.4263847774342104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.78648617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.878000Z",
"spacegroup": 62
},
{
"id": "mp-1007660",
"created_at": "2022-09-04T14:45:52.835205Z",
"structure_string": "Ir2 N2\n1.0\n2.743726 0.000000 0.000000\n0.000000 2.743726 0.000000\n0.000000 0.000000 6.047982\nIr N\n2 2\ndirect\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.750000 N\n0.000000 0.000000 0.250000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ir",
"N"
],
"chemical_system": "Ir-N",
"density": 15.042696741612849,
"density_atomic": 0.08785531170209013,
"volume": 45.52940422730112,
"volume_molar": 6.854612024393659,
"formula_full": "Ir2 N2",
"formula_reduced": "IrN",
"formula_anonymous": "AB",
"energy": -32.91710161,
"energy_per_atom": -8.2292754025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.19510161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.864000Z",
"spacegroup": 131
},
{
"id": "mp-865221",
"created_at": "2022-09-04T14:45:59.345758Z",
"structure_string": "Dy2 Ir1 Pd1\n1.0\n0.000000 3.463238 3.463238\n3.463238 0.000000 3.463238\n3.463238 3.463238 0.000000\nDy Ir Pd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Ir",
"Pd"
],
"chemical_system": "Dy-Ir-Pd",
"density": 12.465335195491187,
"density_atomic": 0.048148524345907606,
"volume": 83.076273973908,
"volume_molar": 12.507425392179963,
"formula_full": "Dy2 Ir1 Pd1",
"formula_reduced": "Dy2IrPd",
"formula_anonymous": "ABC2",
"energy": -26.88720245,
"energy_per_atom": -6.7218006125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.88720245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.492000Z",
"spacegroup": 225
},
{
"id": "mp-1187103",
"created_at": "2022-09-04T14:45:43.215623Z",
"structure_string": "Sr3 Au1\n1.0\n5.362253 0.000000 0.000000\n0.000000 5.362253 0.000000\n0.000000 0.000000 5.362253\nSr Au\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Au"
],
"chemical_system": "Au-Sr",
"density": 4.952235126059042,
"density_atomic": 0.02594287414135925,
"volume": 154.18492100006097,
"volume_molar": 23.213082433296176,
"formula_full": "Sr3 Au1",
"formula_reduced": "Sr3Au",
"formula_anonymous": "AB3",
"energy": -8.91133015,
"energy_per_atom": -2.2278325375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.91133015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3379079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.035000Z",
"spacegroup": 221
},
{
"id": "mp-780786",
"created_at": "2022-09-04T14:45:43.217976Z",
"structure_string": "Na12 Fe4 P2 C8 O32\n1.0\n0.000000 7.213865 7.213865\n7.213865 0.000000 7.213865\n7.213865 7.213865 0.000000\nNa Fe P C O\n12 4 2 8 32\ndirect\n0.958420 0.958420 0.541580 Na\n0.708420 0.291580 0.291580 Na\n0.958420 0.541580 0.958420 Na\n0.541580 0.958420 0.541580 Na\n0.708420 0.708420 0.291580 Na\n0.291580 0.708420 0.708420 Na\n0.958420 0.541580 0.541580 Na\n0.541580 0.541580 0.958420 Na\n0.291580 0.708420 0.291580 Na\n0.708420 0.291580 0.708420 Na\n0.541580 0.958420 0.958420 Na\n0.291580 0.291580 0.708420 Na\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.750000 0.750000 0.750000 P\n0.500000 0.500000 0.500000 P\n0.341053 0.976840 0.341053 C\n0.341053 0.341053 0.976840 C\n0.976840 0.341053 0.341053 C\n0.341053 0.341053 0.341053 C\n0.908947 0.908947 0.908947 C\n0.273160 0.908947 0.908947 C\n0.908947 0.908947 0.273160 C\n0.908947 0.273160 0.908947 C\n0.932482 0.022103 0.275549 O\n0.769866 0.275549 0.022103 O\n0.227897 0.974451 0.317518 O\n0.317518 0.974451 0.480134 O\n0.687369 0.687369 0.687369 O\n0.974451 0.317518 0.227897 O\n0.974451 0.227897 0.480134 O\n0.937892 0.687369 0.687369 O\n0.687369 0.687369 0.937892 O\n0.480134 0.317518 0.974451 O\n0.227897 0.480134 0.974451 O\n0.687369 0.937892 0.687369 O\n0.480134 0.227897 0.317518 O\n0.974451 0.480134 0.317518 O\n0.227897 0.317518 0.480134 O\n0.932482 0.769866 0.022103 O\n0.317518 0.480134 0.227897 O\n0.022103 0.932482 0.769866 O\n0.275549 0.769866 0.932482 O\n0.769866 0.022103 0.932482 O\n0.562631 0.312108 0.562631 O\n0.022103 0.769866 0.275549 O\n0.769866 0.932482 0.275549 O\n0.562631 0.562631 0.312108 O\n0.312108 0.562631 0.562631 O\n0.275549 0.022103 0.769866 O\n0.275549 0.932482 0.022103 O\n0.562631 0.562631 0.562631 O\n0.932482 0.275549 0.769866 O\n0.022103 0.275549 0.932482 O\n0.480134 0.974451 0.227897 O\n0.317518 0.227897 0.974451 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.5860106313820315,
"density_atomic": 0.07724919560837996,
"volume": 750.816879622086,
"volume_molar": 7.795732644945134,
"formula_full": "Na12 Fe4 P2 C8 O32",
"formula_reduced": "Na6Fe2P(CO4)4",
"formula_anonymous": "AB2C4D6E16",
"energy": -411.86157615,
"energy_per_atom": -7.101061657758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.85357615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1177861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.350000Z",
"spacegroup": 203
},
{
"id": "mp-567194",
"created_at": "2022-09-04T14:45:43.221537Z",
"structure_string": "Mn8 Nb36 Ge32\n1.0\n5.336457 0.000000 0.000000\n0.000000 14.002561 0.000000\n0.000000 0.000000 16.848987\nMn Nb Ge\n8 36 32\ndirect\n0.250000 0.193521 0.249407 Mn\n0.750000 0.806479 0.750593 Mn\n0.750000 0.306479 0.749407 Mn\n0.250000 0.693521 0.250593 Mn\n0.250000 0.863831 0.339357 Mn\n0.750000 0.636169 0.839357 Mn\n0.750000 0.136169 0.660643 Mn\n0.250000 0.363831 0.160643 Mn\n0.250000 0.747090 0.527317 Nb\n0.250000 0.374346 0.497288 Nb\n0.750000 0.566842 0.304602 Nb\n0.003571 0.364449 0.323934 Nb\n0.250000 0.247090 0.972683 Nb\n0.999554 0.058834 0.379821 Nb\n0.750000 0.252910 0.472683 Nb\n0.250000 0.049472 0.094867 Nb\n0.250000 0.874346 0.002712 Nb\n0.500446 0.558834 0.120179 Nb\n0.999554 0.558834 0.120179 Nb\n0.750000 0.370903 0.041738 Nb\n0.750000 0.752910 0.027317 Nb\n0.500446 0.058834 0.379821 Nb\n0.750000 0.125654 0.997288 Nb\n0.250000 0.933158 0.804602 Nb\n0.496429 0.864449 0.176066 Nb\n0.750000 0.450528 0.594867 Nb\n0.250000 0.629097 0.958262 Nb\n0.000446 0.941166 0.620179 Nb\n0.499554 0.441166 0.879821 Nb\n0.250000 0.549472 0.405133 Nb\n0.250000 0.129097 0.541738 Nb\n0.003571 0.864449 0.176066 Nb\n0.503571 0.635551 0.676066 Nb\n0.496429 0.364449 0.323934 Nb\n0.996429 0.135551 0.823934 Nb\n0.503571 0.135551 0.823934 Nb\n0.000446 0.441166 0.879821 Nb\n0.750000 0.950528 0.905133 Nb\n0.250000 0.433158 0.695398 Nb\n0.750000 0.625654 0.502712 Nb\n0.750000 0.870903 0.458262 Nb\n0.499554 0.941166 0.620179 Nb\n0.750000 0.066842 0.195398 Nb\n0.996429 0.635551 0.676066 Nb\n0.750000 0.951395 0.060338 Ge\n0.250000 0.548605 0.560338 Ge\n0.750000 0.561355 0.979750 Ge\n0.250000 0.586914 0.805571 Ge\n0.497443 0.280843 0.619306 Ge\n0.002557 0.780843 0.880694 Ge\n0.250000 0.938645 0.479750 Ge\n0.997443 0.719157 0.380694 Ge\n0.502557 0.719157 0.380694 Ge\n0.250000 0.048605 0.939662 Ge\n0.750000 0.489213 0.747040 Ge\n0.250000 0.438645 0.020250 Ge\n0.250000 0.796770 0.694701 Ge\n0.250000 0.510787 0.252960 Ge\n0.750000 0.413086 0.194429 Ge\n0.250000 0.296770 0.805299 Ge\n0.750000 0.989213 0.752960 Ge\n0.250000 0.724465 0.097374 Ge\n0.002557 0.280843 0.619306 Ge\n0.250000 0.010787 0.247040 Ge\n0.750000 0.451395 0.439662 Ge\n0.750000 0.913086 0.305571 Ge\n0.750000 0.703230 0.194701 Ge\n0.750000 0.203230 0.305299 Ge\n0.750000 0.275535 0.902626 Ge\n0.250000 0.224465 0.402626 Ge\n0.750000 0.061355 0.520250 Ge\n0.497443 0.780843 0.880694 Ge\n0.250000 0.086914 0.694429 Ge\n0.997443 0.219157 0.119306 Ge\n0.502557 0.219157 0.119306 Ge\n0.750000 0.775535 0.597374 Ge\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"Ge"
],
"chemical_system": "Ge-Mn-Nb",
"density": 8.056705716460364,
"density_atomic": 0.06036418055710529,
"volume": 1259.0247941509456,
"volume_molar": 9.976348066719762,
"formula_full": "Mn8 Nb36 Ge32",
"formula_reduced": "Mn2Nb9Ge8",
"formula_anonymous": "A2B8C9",
"energy": -612.4498014999999,
"energy_per_atom": -8.058550019736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -612.4498014999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9213391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.573000Z",
"spacegroup": 62
},
{
"id": "mp-1023153",
"created_at": "2022-09-04T14:45:43.227586Z",
"structure_string": "Ca2 Mg12 Bi2\n1.0\n5.457539 0.000000 0.000000\n0.000000 6.368059 0.000000\n0.000000 0.000000 11.758178\nCa Mg Bi\n2 12 2\ndirect\n0.500000 0.000000 0.169220 Ca\n0.500000 0.500000 0.669220 Ca\n0.500000 0.248578 0.417366 Mg\n0.500000 0.751422 0.417366 Mg\n0.000000 0.749141 0.077600 Mg\n0.000000 0.250859 0.077600 Mg\n0.000000 0.000000 0.337840 Mg\n0.000000 0.500000 0.337793 Mg\n0.500000 0.748578 0.917366 Mg\n0.500000 0.251422 0.917366 Mg\n0.000000 0.249141 0.577600 Mg\n0.000000 0.750859 0.577600 Mg\n0.000000 0.500000 0.837840 Mg\n0.000000 0.000000 0.837793 Mg\n0.500000 0.500000 0.165212 Bi\n0.500000 0.000000 0.665212 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Bi"
],
"chemical_system": "Bi-Ca-Mg",
"density": 3.2092940628756508,
"density_atomic": 0.03915399002563437,
"volume": 408.64289921728783,
"volume_molar": 15.380656622881258,
"formula_full": "Ca2 Mg12 Bi2",
"formula_reduced": "CaMg6Bi",
"formula_anonymous": "ABC6",
"energy": -32.40425397,
"energy_per_atom": -2.025265873125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.40425397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.914000Z",
"spacegroup": 38
},
{
"id": "mp-8159",
"created_at": "2022-09-04T14:45:43.229949Z",
"structure_string": "Tl1 Cu4 S3\n1.0\n3.881445 0.000000 0.000000\n0.000000 3.881445 0.000000\n0.000000 0.000000 9.417617\nTl Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Tl\n0.500000 0.000000 0.159349 Cu\n0.500000 0.000000 0.840651 Cu\n0.000000 0.500000 0.840651 Cu\n0.000000 0.500000 0.159349 Cu\n0.500000 0.500000 0.708793 S\n0.500000 0.500000 0.291207 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"S"
],
"chemical_system": "Cu-S-Tl",
"density": 6.4927419123067285,
"density_atomic": 0.05638480585688666,
"volume": 141.8821946519641,
"volume_molar": 10.680431844148087,
"formula_full": "Tl1 Cu4 S3",
"formula_reduced": "TlCu4S3",
"formula_anonymous": "AB3C4",
"energy": -34.35515441,
"energy_per_atom": -4.29439430125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.84615441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.029000Z",
"spacegroup": 123
}
]
}