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=109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=107",
"results": [
{
"id": "mp-1221304",
"created_at": "2022-09-04T14:43:58.571634Z",
"structure_string": "Na6 Al6 Si6 O32\n1.0\n6.334605 -6.387534 0.000000\n6.334605 6.387534 0.000000\n-0.106300 0.000000 8.995360\nNa Al Si O\n6 6 6 32\ndirect\n0.316979 0.679910 0.320007 Na\n0.679910 0.320007 0.316979 Na\n0.320007 0.316979 0.679910 Na\n0.179910 0.816979 0.820007 Na\n0.820007 0.179910 0.816979 Na\n0.816979 0.820007 0.179910 Na\n0.995055 0.751735 0.502916 Al\n0.502916 0.995055 0.751735 Al\n0.751735 0.502916 0.995055 Al\n0.495055 0.002916 0.251735 Al\n0.251735 0.495055 0.002916 Al\n0.002916 0.251735 0.495055 Al\n0.500192 0.750020 0.001215 Si\n0.001215 0.500192 0.750020 Si\n0.750020 0.001215 0.500192 Si\n0.000192 0.501215 0.250020 Si\n0.250020 0.000192 0.501215 Si\n0.501215 0.250020 0.000192 Si\n0.947615 0.641110 0.653288 O\n0.653288 0.947615 0.641110 O\n0.641110 0.653288 0.947615 O\n0.058372 0.640093 0.355106 O\n0.350398 0.936065 0.363897 O\n0.363908 0.646730 0.062521 O\n0.936065 0.363897 0.350398 O\n0.646730 0.062521 0.363908 O\n0.640093 0.355106 0.058372 O\n0.062521 0.363908 0.646730 O\n0.355106 0.058372 0.640093 O\n0.363897 0.350398 0.936065 O\n0.436065 0.850398 0.863897 O\n0.146730 0.863908 0.562521 O\n0.140093 0.558372 0.855106 O\n0.562521 0.146730 0.863908 O\n0.855106 0.140093 0.558372 O\n0.863897 0.436065 0.850398 O\n0.447615 0.153288 0.141110 O\n0.153288 0.141110 0.447615 O\n0.141110 0.447615 0.153288 O\n0.558372 0.855106 0.140093 O\n0.850398 0.863897 0.436065 O\n0.863908 0.562521 0.146730 O\n0.935366 0.935366 0.935366 O\n0.072325 0.911497 0.072879 O\n0.911497 0.072879 0.072325 O\n0.072879 0.072325 0.911497 O\n0.411497 0.572325 0.572879 O\n0.572879 0.411497 0.572325 O\n0.435366 0.435366 0.435366 O\n0.572325 0.572879 0.411497 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.2362295483073913,
"density_atomic": 0.06868607437975803,
"volume": 727.9495946085854,
"volume_molar": 8.767629849835677,
"formula_full": "Na6 Al6 Si6 O32",
"formula_reduced": "Na3Al3Si3O16",
"formula_anonymous": "A3B3C3D16",
"energy": -342.99079179999995,
"energy_per_atom": -6.859815835999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.0067918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.047368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.688000Z",
"spacegroup": 161
},
{
"id": "mp-1245442",
"created_at": "2022-09-04T14:43:58.584842Z",
"structure_string": "Zn2 Ge14 N20\n1.0\n6.993014 0.000000 0.154332\n0.000000 7.380235 0.000000\n-2.490620 0.000000 9.983249\nZn Ge N\n2 14 20\ndirect\n0.896551 0.912147 0.635934 Zn\n0.896551 0.087853 0.135934 Zn\n0.557003 0.981600 0.828930 Ge\n0.557003 0.018400 0.328930 Ge\n0.348553 0.016366 0.030910 Ge\n0.348553 0.983634 0.530910 Ge\n0.115750 0.397149 0.073572 Ge\n0.115750 0.602851 0.573572 Ge\n0.659946 0.366909 0.991895 Ge\n0.659946 0.633091 0.491895 Ge\n0.849495 0.619572 0.809746 Ge\n0.849495 0.380428 0.309746 Ge\n0.302890 0.631468 0.882295 Ge\n0.302890 0.368532 0.382295 Ge\n0.488078 0.368540 0.687767 Ge\n0.488078 0.631460 0.187767 Ge\n0.767222 0.859148 0.794558 N\n0.767222 0.140852 0.294558 N\n0.586036 0.124170 0.988245 N\n0.586036 0.875830 0.488245 N\n0.335765 0.875973 0.876514 N\n0.335765 0.124027 0.376514 N\n0.132614 0.147033 0.050261 N\n0.132614 0.852967 0.550261 N\n0.293642 0.516891 0.722758 N\n0.293642 0.483109 0.222758 N\n0.450625 0.123798 0.681327 N\n0.450625 0.876202 0.181327 N\n0.880513 0.391114 0.129512 N\n0.880513 0.608886 0.629512 N\n0.077539 0.578168 0.940107 N\n0.077539 0.421832 0.440107 N\n0.704948 0.414066 0.824289 N\n0.704948 0.585934 0.324289 N\n0.495131 0.543714 0.020683 N\n0.495131 0.456286 0.520683 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zn",
"Ge",
"N"
],
"chemical_system": "Ge-N-Zn",
"density": 4.576773626731212,
"density_atomic": 0.06948825281871797,
"volume": 518.0731784107072,
"volume_molar": 8.66641556769409,
"formula_full": "Zn2 Ge14 N20",
"formula_reduced": "ZnGe7N10",
"formula_anonymous": "AB7C10",
"energy": -237.72162931000005,
"energy_per_atom": -6.603378591944446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.50162931,
"band_gap": 1.626,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.718000Z",
"spacegroup": 7
},
{
"id": "mp-759237",
"created_at": "2022-09-04T14:43:58.591489Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.323222 0.000000 0.000000\n0.029201 8.990696 0.000000\n0.345695 0.136801 9.980941\nLi Fe B O\n4 8 8 24\ndirect\n0.667062 0.989847 0.848224 Li\n0.345346 0.000349 0.096753 Li\n0.161249 0.490023 0.855831 Li\n0.358323 0.006478 0.579984 Li\n0.837144 0.826870 0.124918 Fe\n0.148362 0.835120 0.371074 Fe\n0.668041 0.653098 0.871983 Fe\n0.346340 0.665168 0.622792 Fe\n0.660449 0.324517 0.361210 Fe\n0.848023 0.181568 0.617523 Fe\n0.333401 0.343498 0.124394 Fe\n0.153731 0.163776 0.873670 Fe\n0.838904 0.840418 0.627701 B\n0.653600 0.659688 0.370602 B\n0.171564 0.831476 0.871774 B\n0.327363 0.677417 0.115347 B\n0.662453 0.328193 0.865551 B\n0.339280 0.325430 0.623704 B\n0.839105 0.159117 0.124036 B\n0.179736 0.173995 0.378581 B\n0.720421 0.978321 0.634307 O\n0.916118 0.832024 0.910014 O\n0.313686 0.957935 0.881797 O\n0.787728 0.784515 0.321376 O\n0.698051 0.714843 0.659885 O\n0.200914 0.810996 0.154676 O\n0.094541 0.829941 0.593938 O\n0.579430 0.695660 0.073869 O\n0.756191 0.522985 0.360827 O\n0.415503 0.684279 0.430332 O\n0.281143 0.697963 0.826180 O\n0.806926 0.451403 0.868892 O\n0.207532 0.547795 0.110036 O\n0.712670 0.284522 0.171658 O\n0.577547 0.305757 0.562907 O\n0.245171 0.461904 0.651860 O\n0.412526 0.323754 0.909963 O\n0.926639 0.193012 0.426753 O\n0.777187 0.195133 0.813811 O\n0.303634 0.300145 0.331141 O\n0.205443 0.193873 0.659874 O\n0.707020 0.027564 0.111087 O\n0.092291 0.165360 0.083013 O\n0.289356 0.037962 0.387664 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2850381916846083,
"density_atomic": 0.09211138161218974,
"volume": 477.68255377223846,
"volume_molar": 6.537889948665202,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -346.91895252,
"energy_per_atom": -7.884521648181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.38295252,
"band_gap": 1.5182000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.569000Z",
"spacegroup": 1
},
{
"id": "mp-1177531",
"created_at": "2022-09-04T14:43:58.749317Z",
"structure_string": "Li24 V8 P16 O64\n1.0\n9.954267 0.000000 0.000000\n0.000000 8.637531 0.000000\n0.000000 6.972110 14.769511\nLi V P O\n24 8 16 64\ndirect\n0.401719 0.980877 0.444326 Li\n0.878066 0.619996 0.791296 Li\n0.617139 0.598102 0.718597 Li\n0.086332 0.264628 0.021065 Li\n0.102129 0.012636 0.255448 Li\n0.584350 0.249874 0.004295 Li\n0.084350 0.750126 0.495705 Li\n0.602129 0.987364 0.244552 Li\n0.586332 0.735372 0.478935 Li\n0.117139 0.401898 0.781403 Li\n0.378066 0.380004 0.708704 Li\n0.901719 0.019123 0.055674 Li\n0.098281 0.980877 0.944326 Li\n0.621934 0.619996 0.291296 Li\n0.882861 0.598102 0.218597 Li\n0.413668 0.264628 0.521065 Li\n0.397871 0.012636 0.755448 Li\n0.915650 0.249874 0.504295 Li\n0.415650 0.750126 0.995705 Li\n0.897871 0.987364 0.744552 Li\n0.913668 0.735372 0.978935 Li\n0.382861 0.401898 0.281403 Li\n0.121934 0.380004 0.208704 Li\n0.598281 0.019123 0.555674 Li\n0.851687 0.026298 0.385728 V\n0.379188 0.559721 0.859157 V\n0.879188 0.440279 0.640843 V\n0.351687 0.973702 0.114272 V\n0.648313 0.026298 0.885728 V\n0.120812 0.559721 0.359157 V\n0.620812 0.440279 0.140843 V\n0.148313 0.973702 0.614272 V\n0.847918 0.251350 0.163079 P\n0.366495 0.779025 0.635545 P\n0.845555 0.834368 0.597032 P\n0.336331 0.369483 0.087090 P\n0.836331 0.630517 0.412910 P\n0.345555 0.165632 0.902968 P\n0.866495 0.220975 0.864455 P\n0.347918 0.748650 0.336921 P\n0.652082 0.251350 0.663079 P\n0.133505 0.779025 0.135545 P\n0.654445 0.834368 0.097032 P\n0.163669 0.369483 0.587090 P\n0.663669 0.630517 0.912910 P\n0.154445 0.165632 0.402968 P\n0.633505 0.220975 0.364455 P\n0.152082 0.748650 0.836921 P\n0.057719 0.017148 0.416258 O\n0.584568 0.591535 0.841540 O\n0.764857 0.775310 0.685778 O\n0.186961 0.336526 0.110019 O\n0.358133 0.520872 0.992348 O\n0.922206 0.146106 0.256169 O\n0.749111 0.898432 0.513766 O\n0.647617 0.062908 0.342023 O\n0.160282 0.556319 0.850885 O\n0.399152 0.606891 0.720814 O\n0.919114 0.215852 0.090828 O\n0.694908 0.204149 0.166078 O\n0.480277 0.812788 0.566970 O\n0.222014 0.765938 0.600360 O\n0.930890 0.682210 0.598720 O\n0.406711 0.206044 0.090000 O\n0.906711 0.793956 0.410000 O\n0.430890 0.317790 0.901280 O\n0.722014 0.234062 0.899640 O\n0.194908 0.795851 0.333922 O\n0.980277 0.187212 0.933030 O\n0.419114 0.784148 0.409172 O\n0.899152 0.393109 0.779186 O\n0.660282 0.443681 0.649115 O\n0.147617 0.937092 0.157977 O\n0.249111 0.101568 0.986234 O\n0.422206 0.853894 0.243831 O\n0.686961 0.663474 0.389981 O\n0.858133 0.479128 0.507652 O\n0.264857 0.224690 0.814222 O\n0.557719 0.982852 0.083742 O\n0.084568 0.408465 0.658460 O\n0.915432 0.591535 0.341540 O\n0.442281 0.017148 0.916258 O\n0.735143 0.775310 0.185778 O\n0.141867 0.520872 0.492348 O\n0.313039 0.336526 0.610019 O\n0.577794 0.146106 0.756169 O\n0.750889 0.898432 0.013766 O\n0.852383 0.062908 0.842023 O\n0.339718 0.556319 0.350885 O\n0.100848 0.606891 0.220814 O\n0.580886 0.215852 0.590828 O\n0.019723 0.812788 0.066970 O\n0.805092 0.204149 0.666078 O\n0.277986 0.765938 0.100360 O\n0.569110 0.682210 0.098720 O\n0.093289 0.206044 0.590000 O\n0.593289 0.793956 0.910000 O\n0.069110 0.317790 0.401280 O\n0.777986 0.234062 0.399640 O\n0.519723 0.187212 0.433030 O\n0.305092 0.795851 0.833922 O\n0.080886 0.784148 0.909172 O\n0.600848 0.393109 0.279186 O\n0.839718 0.443681 0.149115 O\n0.352383 0.937092 0.657977 O\n0.250889 0.101568 0.486234 O\n0.077794 0.853894 0.743831 O\n0.641867 0.479128 0.007652 O\n0.813039 0.663474 0.889981 O\n0.235143 0.224690 0.314222 O\n0.415432 0.408465 0.158460 O\n0.942281 0.982852 0.583742 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.737724699086261,
"density_atomic": 0.08819683520854246,
"volume": 1269.8868359071464,
"volume_molar": 6.828068995628444,
"formula_full": "Li24 V8 P16 O64",
"formula_reduced": "Li3V(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -822.07950517,
"energy_per_atom": -7.339995581875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -764.51150517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1406363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.093000Z",
"spacegroup": 14
},
{
"id": "mp-26679",
"created_at": "2022-09-04T14:43:58.947207Z",
"structure_string": "Li6 Ni4 P6 O24\n1.0\n2.660935 4.112387 0.000000\n-2.660935 4.112387 0.000000\n0.000000 0.039878 18.809069\nLi Ni P O\n6 4 6 24\ndirect\n0.327698 0.327698 0.416315 Li\n0.328864 0.328864 0.748163 Li\n0.672302 0.672302 0.583685 Li\n0.999651 0.999651 0.333593 Li\n0.000349 0.000349 0.666407 Li\n0.671136 0.671136 0.251837 Li\n0.000608 0.000608 0.165763 Ni\n0.000000 0.000000 0.000000 Ni\n0.999392 0.999392 0.834237 Ni\n0.000000 0.000000 0.500000 Ni\n0.643820 0.643820 0.418887 P\n0.645309 0.645309 0.083592 P\n0.354691 0.354691 0.916408 P\n0.356180 0.356180 0.581113 P\n0.354783 0.354783 0.247908 P\n0.645217 0.645217 0.752092 P\n0.748854 0.748854 0.152791 O\n0.256380 0.256380 0.318131 O\n0.753890 0.753890 0.016311 O\n0.296664 0.767477 0.753553 O\n0.745380 0.745380 0.349708 O\n0.235243 0.704774 0.580114 O\n0.245281 0.245281 0.514986 O\n0.704774 0.235243 0.580114 O\n0.754719 0.754719 0.485014 O\n0.767477 0.296664 0.753553 O\n0.743620 0.743620 0.681869 O\n0.224066 0.703350 0.917041 O\n0.246110 0.246110 0.983689 O\n0.764757 0.295226 0.419886 O\n0.254620 0.254620 0.650292 O\n0.775934 0.296650 0.082959 O\n0.757724 0.757724 0.817307 O\n0.242276 0.242276 0.182693 O\n0.296650 0.775934 0.082959 O\n0.703350 0.224066 0.917041 O\n0.251146 0.251146 0.847209 O\n0.703336 0.232523 0.246447 O\n0.295226 0.764757 0.419886 O\n0.232523 0.703336 0.246447 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.413666552565205,
"density_atomic": 0.09717050336579611,
"volume": 411.6475536760464,
"volume_molar": 6.1974987793670175,
"formula_full": "Li6 Ni4 P6 O24",
"formula_reduced": "Li3Ni2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -276.22850228,
"energy_per_atom": -6.905712556999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.57650228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.6848156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.550000Z",
"spacegroup": 12
},
{
"id": "mp-1183128",
"created_at": "2022-09-04T14:43:58.951573Z",
"structure_string": "Al1 V1 O3\n1.0\n3.640495 0.000000 0.000000\n0.000000 3.640495 0.000000\n0.000000 0.000000 3.640495\nAl V O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 4.333779068004552,
"density_atomic": 0.10363076105925531,
"volume": 48.24822233179429,
"volume_molar": 5.811151726036813,
"formula_full": "Al1 V1 O3",
"formula_reduced": "AlVO3",
"formula_anonymous": "ABC3",
"energy": -39.02942917,
"energy_per_atom": -7.805885834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.26842917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9986968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.487000Z",
"spacegroup": 221
},
{
"id": "mp-1208034",
"created_at": "2022-09-04T14:43:58.959740Z",
"structure_string": "U8 Ni4 C12\n1.0\n3.550257 0.000000 0.000000\n0.000000 6.384355 0.000000\n0.000000 0.000000 13.147870\nU Ni C\n8 4 12\ndirect\n0.250000 0.751941 0.022666 U\n0.750000 0.248059 0.977334 U\n0.750000 0.748059 0.522666 U\n0.250000 0.251941 0.477334 U\n0.250000 0.626141 0.290453 U\n0.750000 0.373859 0.709547 U\n0.750000 0.873859 0.790453 U\n0.250000 0.126141 0.209547 U\n0.250000 0.508215 0.848207 Ni\n0.750000 0.491785 0.151793 Ni\n0.750000 0.991785 0.348207 Ni\n0.250000 0.008215 0.651793 Ni\n0.250000 0.680349 0.677309 C\n0.750000 0.319651 0.322691 C\n0.750000 0.819651 0.177309 C\n0.250000 0.180349 0.822691 C\n0.250000 0.521436 0.597887 C\n0.750000 0.478564 0.402113 C\n0.750000 0.978564 0.097887 C\n0.250000 0.021436 0.902113 C\n0.250000 0.895113 0.409973 C\n0.750000 0.104887 0.590027 C\n0.750000 0.604887 0.909973 C\n0.250000 0.395113 0.090027 C\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"Ni",
"C"
],
"chemical_system": "C-Ni-U",
"density": 12.721787602139544,
"density_atomic": 0.08053395360472289,
"volume": 298.01094973924796,
"volume_molar": 7.477766197295986,
"formula_full": "U8 Ni4 C12",
"formula_reduced": "U2NiC3",
"formula_anonymous": "AB2C3",
"energy": -227.92782138,
"energy_per_atom": -9.4969925575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.92782138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.772145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.517000Z",
"spacegroup": 62
},
{
"id": "mp-1232260",
"created_at": "2022-09-04T14:43:58.974521Z",
"structure_string": "Mg4 In8 S16\n1.0\n3.727608 0.000000 0.000000\n0.000000 12.389995 0.000000\n0.000000 0.000000 12.673836\nMg In S\n4 8 16\ndirect\n0.750000 0.124588 0.425363 Mg\n0.250000 0.875412 0.574637 Mg\n0.250000 0.375412 0.925363 Mg\n0.750000 0.624588 0.074637 Mg\n0.250000 0.109411 0.087116 In\n0.750000 0.890589 0.912884 In\n0.750000 0.390589 0.587116 In\n0.250000 0.609411 0.412884 In\n0.250000 0.145239 0.702225 In\n0.750000 0.854761 0.297775 In\n0.750000 0.354761 0.202225 In\n0.250000 0.645239 0.797775 In\n0.750000 0.025321 0.609483 S\n0.250000 0.974679 0.390517 S\n0.250000 0.474679 0.109483 S\n0.750000 0.525321 0.890517 S\n0.250000 0.032229 0.881711 S\n0.750000 0.967771 0.118289 S\n0.750000 0.467771 0.381711 S\n0.250000 0.532229 0.618289 S\n0.250000 0.214506 0.264934 S\n0.750000 0.785494 0.735066 S\n0.750000 0.285494 0.764934 S\n0.250000 0.714506 0.235066 S\n0.750000 0.250663 0.022754 S\n0.250000 0.749337 0.977246 S\n0.250000 0.249337 0.522754 S\n0.750000 0.750663 0.477246 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"In",
"S"
],
"chemical_system": "In-Mg-S",
"density": 4.3370203360583215,
"density_atomic": 0.04783530881977314,
"volume": 585.3416794170661,
"volume_molar": 12.589321379087023,
"formula_full": "Mg4 In8 S16",
"formula_reduced": "Mg(InS2)2",
"formula_anonymous": "AB2C4",
"energy": -122.38648054000002,
"energy_per_atom": -4.370945733571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.33848054,
"band_gap": 1.0127000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.165000Z",
"spacegroup": 62
},
{
"id": "mp-558320",
"created_at": "2022-09-04T14:43:58.975239Z",
"structure_string": "K6 U6 Si4 O26\n1.0\n4.833009 -8.371017 0.000000\n4.833009 8.371017 0.000000\n0.000000 0.000000 8.463712\nK U Si O\n6 6 4 26\ndirect\n0.958944 0.573835 0.750000 K\n0.041056 0.614890 0.250000 K\n0.426165 0.385110 0.750000 K\n0.385110 0.426165 0.250000 K\n0.614890 0.041056 0.750000 K\n0.573835 0.958944 0.250000 K\n0.756142 0.756142 0.000000 U\n0.000000 0.243858 0.000000 U\n0.243858 0.000000 0.500000 U\n0.243858 0.000000 0.000000 U\n0.756142 0.756142 0.500000 U\n0.000000 0.243858 0.500000 U\n0.333333 0.666667 0.555188 Si\n0.666667 0.333333 0.055188 Si\n0.333333 0.666667 0.944812 Si\n0.666667 0.333333 0.444812 Si\n0.001201 0.253971 0.250000 O\n0.323456 0.821142 0.007962 O\n0.323456 0.821142 0.492038 O\n0.000000 0.808908 0.000000 O\n0.252770 0.998799 0.250000 O\n0.808908 0.000000 0.500000 O\n0.502314 0.178858 0.507962 O\n0.000000 0.808908 0.500000 O\n0.676544 0.497686 0.992038 O\n0.821142 0.323456 0.992038 O\n0.497686 0.676544 0.007962 O\n0.808908 0.000000 0.000000 O\n0.497686 0.676544 0.492038 O\n0.178858 0.502314 0.007962 O\n0.746029 0.747230 0.250000 O\n0.191092 0.191092 0.000000 O\n0.821142 0.323456 0.507962 O\n0.253971 0.001201 0.750000 O\n0.998799 0.252770 0.750000 O\n0.676544 0.497686 0.507962 O\n0.502314 0.178858 0.992038 O\n0.747230 0.746029 0.750000 O\n0.191092 0.191092 0.500000 O\n0.178858 0.502314 0.492038 O\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"U",
"Si",
"O"
],
"chemical_system": "K-O-Si-U",
"density": 5.312788736068446,
"density_atomic": 0.06132853493214586,
"volume": 684.8361867191019,
"volume_molar": 9.819475985628747,
"formula_full": "K6 U6 Si4 O26",
"formula_reduced": "K3U3Si2O13",
"formula_anonymous": "A2B3C3D13",
"energy": -365.2417711700001,
"energy_per_atom": -8.696232646904765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.3797711700001,
"band_gap": 0.5497000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0009333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.753000Z",
"spacegroup": 190
},
{
"id": "mp-1185036",
"created_at": "2022-09-04T14:43:58.977954Z",
"structure_string": "K1 Nd1\n1.0\n3.723056 -0.000276 -0.000005\n-1.861766 3.224007 0.000009\n-0.000009 0.000015 7.246040\nK Nd\n1 1\ndirect\n0.666668 0.333331 0.749998 K\n0.333329 0.666666 0.250000 Nd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"K",
"Nd"
],
"chemical_system": "K-Nd",
"density": 3.500494144466626,
"density_atomic": 0.02299600085176991,
"volume": 86.97164402157638,
"volume_molar": 26.187774121327276,
"formula_full": "K1 Nd1",
"formula_reduced": "KNd",
"formula_anonymous": "AB",
"energy": -5.00090124,
"energy_per_atom": -2.50045062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.00090124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.050824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.249000Z",
"spacegroup": 187
},
{
"id": "mp-1196629",
"created_at": "2022-09-04T14:43:58.978491Z",
"structure_string": "Cr8 Fe4 O38\n1.0\n10.910207 0.000000 0.000000\n0.000000 5.607580 0.000000\n0.000000 5.416360 13.780281\nCr Fe O\n8 4 38\ndirect\n0.095893 0.350270 0.130072 Cr\n0.904107 0.649730 0.869928 Cr\n0.095893 0.649730 0.369928 Cr\n0.904107 0.350270 0.630072 Cr\n0.606379 0.261925 0.153739 Cr\n0.393621 0.738075 0.846261 Cr\n0.606379 0.738075 0.346261 Cr\n0.393621 0.261925 0.653739 Cr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.346383 0.500000 0.250000 Fe\n0.653617 0.500000 0.750000 Fe\n0.105068 0.126102 0.072994 O\n0.894932 0.873898 0.927006 O\n0.105068 0.873898 0.427006 O\n0.894932 0.126102 0.572994 O\n0.091357 0.646604 0.049947 O\n0.908643 0.353396 0.950053 O\n0.091357 0.353396 0.450053 O\n0.908643 0.646604 0.549947 O\n0.974060 0.293356 0.194234 O\n0.025940 0.706644 0.805766 O\n0.974060 0.706644 0.305766 O\n0.025940 0.293356 0.694234 O\n0.219557 0.322551 0.202161 O\n0.780443 0.677449 0.797839 O\n0.219557 0.677449 0.297839 O\n0.780443 0.322551 0.702161 O\n0.671388 0.000000 0.250000 O\n0.328612 0.000000 0.750000 O\n0.700463 0.497873 0.118720 O\n0.299537 0.502127 0.881280 O\n0.700463 0.502127 0.381280 O\n0.299537 0.497873 0.618720 O\n0.473833 0.349751 0.193523 O\n0.526167 0.650249 0.806477 O\n0.473833 0.650249 0.306477 O\n0.526167 0.349751 0.693523 O\n0.575091 0.175579 0.063246 O\n0.424909 0.824421 0.936754 O\n0.575091 0.824421 0.436754 O\n0.424909 0.175579 0.563246 O\n0.892049 0.882466 0.101760 O\n0.107951 0.117534 0.898240 O\n0.892049 0.117534 0.398240 O\n0.107951 0.882466 0.601760 O\n0.347689 0.827961 0.122544 O\n0.652311 0.172039 0.877456 O\n0.347689 0.172039 0.377456 O\n0.652311 0.827961 0.622544 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 2.4567588565891003,
"density_atomic": 0.05930665941730162,
"volume": 843.0756426219046,
"volume_molar": 10.154240382393132,
"formula_full": "Cr8 Fe4 O38",
"formula_reduced": "Cr4Fe2O19",
"formula_anonymous": "A2B4C19",
"energy": -349.31081885000003,
"energy_per_atom": -6.986216377000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.18881885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.212000Z",
"spacegroup": 13
},
{
"id": "mp-1235359",
"created_at": "2022-09-04T14:43:58.989213Z",
"structure_string": "Ba2 Li1 La1 Cu3 O7\n1.0\n3.948130 -0.004354 -0.279808\n-0.004365 3.948120 -0.279971\n-0.797703 -0.798265 12.842232\nBa Li La Cu O\n2 1 1 3 7\ndirect\n0.651274 0.651392 0.781094 Ba\n0.414148 0.414134 0.190964 Ba\n0.259754 0.259831 0.955557 Li\n0.531796 0.531872 0.488419 La\n0.091635 0.091458 0.635495 Cu\n0.977404 0.977709 0.352586 Cu\n0.843660 0.843374 0.038284 Cu\n0.579481 0.079767 0.605708 O\n0.079840 0.579221 0.605701 O\n0.478672 0.978898 0.355304 O\n0.978660 0.479023 0.355313 O\n0.848262 0.345143 0.040909 O\n0.345513 0.848110 0.040857 O\n0.169901 0.170069 0.804032 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Ba",
"Li",
"La",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-Li-O",
"density": 6.0519266726570065,
"density_atomic": 0.070559200612007,
"volume": 198.41494629429846,
"volume_molar": 8.534876681943611,
"formula_full": "Ba2 Li1 La1 Cu3 O7",
"formula_reduced": "Ba2LiLaCu3O7",
"formula_anonymous": "ABC2D3E7",
"energy": -87.34227016,
"energy_per_atom": -6.238733582857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.53327016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0354693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.884000Z",
"spacegroup": 8
}
]
}