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_per_atom&page=6",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=4",
"results": [
{
"id": "mp-650336",
"created_at": "2022-09-04T14:40:32.742383Z",
"structure_string": "P12 C12 N24 Cl36\n1.0\n10.389318 0.000000 0.000000\n0.000000 11.341176 0.000000\n0.000000 2.691848 15.538022\nP C N Cl\n12 12 24 36\ndirect\n0.662079 0.848100 0.922563 P\n0.837921 0.348100 0.922563 P\n0.337921 0.151900 0.077437 P\n0.797631 0.992518 0.649467 P\n0.297631 0.507482 0.350533 P\n0.162079 0.651900 0.077437 P\n0.622927 0.110418 0.290481 P\n0.122927 0.389582 0.709519 P\n0.377073 0.889582 0.709519 P\n0.202369 0.007482 0.350533 P\n0.702369 0.492518 0.649467 P\n0.877073 0.610418 0.290481 P\n0.968310 0.747539 0.157845 C\n0.165527 0.149584 0.196593 C\n0.531690 0.247539 0.157845 C\n0.555050 0.031173 0.619666 C\n0.444950 0.968827 0.380334 C\n0.031690 0.252461 0.842155 C\n0.055050 0.468827 0.380334 C\n0.665527 0.350416 0.803407 C\n0.334473 0.649584 0.196593 C\n0.834473 0.850416 0.803407 C\n0.944950 0.531173 0.619666 C\n0.468310 0.752461 0.842155 C\n0.487055 0.065292 0.329514 N\n0.612737 0.235139 0.223450 N\n0.512945 0.934708 0.670486 N\n0.034677 0.663107 0.131465 N\n0.718532 0.436194 0.748287 N\n0.887263 0.735139 0.223450 N\n0.674675 0.066249 0.606180 N\n0.204110 0.190683 0.117491 N\n0.704110 0.309317 0.882509 N\n0.825325 0.566249 0.606180 N\n0.325325 0.933751 0.393820 N\n0.281468 0.563806 0.251713 N\n0.174675 0.433751 0.393820 N\n0.965323 0.336893 0.868535 N\n0.295890 0.690683 0.117491 N\n0.465323 0.163107 0.131465 N\n0.012945 0.565292 0.329514 N\n0.987055 0.434708 0.670486 N\n0.112737 0.264861 0.776550 N\n0.387263 0.764861 0.776550 N\n0.795890 0.809317 0.882509 N\n0.218532 0.063806 0.251713 N\n0.781468 0.936194 0.748287 N\n0.534677 0.836893 0.868535 N\n0.833395 0.518088 0.942360 Cl\n0.026903 0.222297 0.227328 Cl\n0.973097 0.777703 0.772672 Cl\n0.255236 0.853386 0.618294 Cl\n0.846516 0.872826 0.573565 Cl\n0.941946 0.371980 0.441026 Cl\n0.979953 0.897029 0.102746 Cl\n0.443239 0.388950 0.364787 Cl\n0.656796 0.753074 0.042404 Cl\n0.755236 0.646614 0.381706 Cl\n0.346516 0.627174 0.426435 Cl\n0.556761 0.611050 0.635213 Cl\n0.785042 0.483913 0.237406 Cl\n0.244764 0.353386 0.618294 Cl\n0.333395 0.981912 0.057640 Cl\n0.343204 0.246926 0.957596 Cl\n0.666605 0.018088 0.942360 Cl\n0.520047 0.397029 0.102746 Cl\n0.943239 0.111050 0.635213 Cl\n0.843204 0.253074 0.042404 Cl\n0.153484 0.127174 0.426435 Cl\n0.479953 0.602971 0.897254 Cl\n0.714958 0.983913 0.237406 Cl\n0.214958 0.516087 0.762594 Cl\n0.558054 0.871980 0.441026 Cl\n0.056761 0.888950 0.364787 Cl\n0.058054 0.628020 0.558974 Cl\n0.653484 0.372826 0.573565 Cl\n0.526903 0.277703 0.772672 Cl\n0.020047 0.102971 0.897254 Cl\n0.744764 0.146614 0.381706 Cl\n0.166605 0.481912 0.057640 Cl\n0.473097 0.722297 0.227328 Cl\n0.285042 0.016087 0.762594 Cl\n0.156796 0.746926 0.957596 Cl\n0.441946 0.128020 0.558974 Cl\n",
"nsites": 84,
"nelements": 4,
"elements": [
"P",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-P",
"density": 1.9303563027922794,
"density_atomic": 0.04588158626458962,
"volume": 1830.799822734754,
"volume_molar": 13.125397899871114,
"formula_full": "P12 C12 N24 Cl36",
"formula_reduced": "PCN2Cl3",
"formula_anonymous": "ABC2D3",
"energy": -495.2739604,
"energy_per_atom": -5.896118576190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.5059604,
"band_gap": 3.3996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.426000Z",
"spacegroup": 14
},
{
"id": "mp-1040464",
"created_at": "2022-09-04T14:40:32.745415Z",
"structure_string": "Na1 Os1 O3\n1.0\n3.876674 0.000000 0.000000\n0.000000 3.876674 0.000000\n0.000000 0.000000 3.876674\nNa Os O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Os\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Os",
"O"
],
"chemical_system": "Na-O-Os",
"density": 7.445164566150063,
"density_atomic": 0.08582072117357807,
"volume": 58.26098792489951,
"volume_molar": 7.017117402008103,
"formula_full": "Na1 Os1 O3",
"formula_reduced": "NaOsO3",
"formula_anonymous": "ABC3",
"energy": -35.49045237,
"energy_per_atom": -7.098090474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.42945237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.682000Z",
"spacegroup": 221
},
{
"id": "mp-866019",
"created_at": "2022-09-04T14:40:32.747299Z",
"structure_string": "Li1 Nd1 Tl2\n1.0\n0.000000 3.747154 3.747154\n3.747154 0.000000 3.747154\n3.747154 3.747154 0.000000\nLi Nd Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Nd",
"Tl"
],
"chemical_system": "Li-Nd-Tl",
"density": 8.836156810252781,
"density_atomic": 0.0380124069074531,
"volume": 105.22880094750641,
"volume_molar": 15.842566282797625,
"formula_full": "Li1 Nd1 Tl2",
"formula_reduced": "LiNdTl2",
"formula_anonymous": "ABC2",
"energy": -12.76117488,
"energy_per_atom": -3.19029372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.76117488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.524000Z",
"spacegroup": 225
},
{
"id": "mp-1329932",
"created_at": "2022-09-04T14:40:32.748007Z",
"structure_string": "Mg12 Cu8 Ge12 O48\n1.0\n-5.994846 5.994846 5.994846\n5.994846 -5.994846 5.994846\n5.994846 5.994846 -5.994846\nMg Cu Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.418490 0.819253 0.789558 O\n0.871068 0.400763 0.081510 O\n0.099237 0.970305 0.680747 O\n0.529695 0.628932 0.710442 O\n0.680747 0.081510 0.710442 O\n0.628932 0.710442 0.529695 O\n0.628932 0.418490 0.099237 O\n0.710442 0.529695 0.628932 O\n0.819253 0.529695 0.400763 O\n0.970305 0.789558 0.871068 O\n0.789558 0.871068 0.970305 O\n0.710442 0.680747 0.081510 O\n0.418490 0.099237 0.628932 O\n0.400763 0.819253 0.529695 O\n0.081510 0.710442 0.680747 O\n0.099237 0.628932 0.418490 O\n0.529695 0.400763 0.819253 O\n0.081510 0.871068 0.400763 O\n0.970305 0.680747 0.099237 O\n0.180747 0.470305 0.599237 O\n0.680747 0.099237 0.970305 O\n0.789558 0.418490 0.819253 O\n0.400763 0.081510 0.871068 O\n0.871068 0.970305 0.789558 O\n0.581510 0.180747 0.210442 O\n0.128932 0.599237 0.918490 O\n0.900763 0.029695 0.319253 O\n0.470305 0.371068 0.289558 O\n0.319253 0.918490 0.289558 O\n0.371068 0.289558 0.470305 O\n0.371068 0.581510 0.900763 O\n0.289558 0.470305 0.371068 O\n0.128932 0.029695 0.210442 O\n0.599237 0.918490 0.128932 O\n0.210442 0.581510 0.180747 O\n0.180747 0.210442 0.581510 O\n0.319253 0.900763 0.029695 O\n0.029695 0.319253 0.900763 O\n0.918490 0.128932 0.599237 O\n0.470305 0.599237 0.180747 O\n0.900763 0.371068 0.581510 O\n0.918490 0.289558 0.319253 O\n0.599237 0.180747 0.470305 O\n0.581510 0.900763 0.371068 O\n0.289558 0.319253 0.918490 O\n0.210442 0.128932 0.029695 O\n0.029695 0.210442 0.128932 O\n0.819253 0.789558 0.418490 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Ge-Mg-O",
"density": 4.7009727785213675,
"density_atomic": 0.09283161422523839,
"volume": 861.7753840399145,
"volume_molar": 6.4871658327392785,
"formula_full": "Mg12 Cu8 Ge12 O48",
"formula_reduced": "Mg3Cu2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -506.6005368,
"energy_per_atom": -6.33250671,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.6245368,
"band_gap": 0.3069999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9973471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.668000Z",
"spacegroup": 230
},
{
"id": "mp-1214172",
"created_at": "2022-09-04T14:40:32.755865Z",
"structure_string": "C32 F32\n1.0\n7.095085 0.000000 0.000000\n0.000000 10.034733 0.000000\n0.000000 4.723678 11.843355\nC F\n32 32\ndirect\n0.044083 0.359029 0.849070 C\n0.955917 0.640971 0.150930 C\n0.544083 0.640971 0.650930 C\n0.455917 0.359029 0.349070 C\n0.044469 0.263993 0.796760 C\n0.955531 0.736007 0.203240 C\n0.544469 0.736007 0.703240 C\n0.455531 0.263993 0.296760 C\n0.294266 0.703882 0.501649 C\n0.705734 0.296118 0.498351 C\n0.794266 0.296118 0.998351 C\n0.205734 0.703882 0.001649 C\n0.140233 0.829174 0.615711 C\n0.859767 0.170826 0.384289 C\n0.640233 0.170826 0.884289 C\n0.359767 0.829174 0.115711 C\n0.139378 0.733726 0.563825 C\n0.860622 0.266274 0.436175 C\n0.639378 0.266274 0.936175 C\n0.360622 0.733726 0.063825 C\n0.295084 0.921940 0.618868 C\n0.704916 0.078060 0.381132 C\n0.795084 0.078060 0.881132 C\n0.204916 0.921940 0.118868 C\n0.471089 0.663844 0.539466 C\n0.528911 0.336156 0.460534 C\n0.971089 0.336156 0.960534 C\n0.028911 0.663844 0.039466 C\n0.471033 0.881233 0.657825 C\n0.528967 0.118767 0.342175 C\n0.971033 0.118767 0.842175 C\n0.028967 0.881233 0.157825 C\n0.128303 0.488517 0.797030 F\n0.871697 0.511483 0.202970 F\n0.628303 0.511483 0.702970 F\n0.371697 0.488517 0.297030 F\n0.978944 0.659968 0.564402 F\n0.021056 0.340032 0.435598 F\n0.478944 0.340032 0.935598 F\n0.521056 0.659968 0.064402 F\n0.980366 0.848582 0.667024 F\n0.019634 0.151418 0.332976 F\n0.480366 0.151418 0.832976 F\n0.519634 0.848582 0.167024 F\n0.903781 0.983722 0.158597 F\n0.096219 0.016278 0.841403 F\n0.403781 0.016278 0.341403 F\n0.596219 0.983722 0.658597 F\n0.250469 0.714859 0.895166 F\n0.749531 0.285141 0.104834 F\n0.750469 0.285141 0.604834 F\n0.249531 0.714859 0.395166 F\n0.403773 0.363964 0.530159 F\n0.596227 0.636036 0.469841 F\n0.903773 0.636036 0.969841 F\n0.096227 0.363964 0.030159 F\n0.127928 0.301162 0.694424 F\n0.872072 0.698838 0.305576 F\n0.627928 0.698838 0.805576 F\n0.372072 0.301162 0.194424 F\n0.750081 0.936075 0.919079 F\n0.249919 0.063925 0.080921 F\n0.250081 0.063925 0.580921 F\n0.749919 0.936075 0.419079 F\n",
"nsites": 64,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 1.9541149652295937,
"density_atomic": 0.0759000046534843,
"volume": 843.2147045601266,
"volume_molar": 7.934308815254527,
"formula_full": "C32 F32",
"formula_reduced": "CF",
"formula_anonymous": "AB",
"energy": -418.96350417,
"energy_per_atom": -6.54630475265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.17950417,
"band_gap": 3.2086,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.676000Z",
"spacegroup": 14
},
{
"id": "mp-758715",
"created_at": "2022-09-04T14:40:32.758499Z",
"structure_string": "Li6 Cu3 Si3 O12\n1.0\n2.520835 -4.366214 0.000000\n2.520835 4.366214 0.000000\n0.000000 0.000000 11.421285\nLi Cu Si O\n6 3 3 12\ndirect\n0.341141 0.896341 0.586082 Li\n0.103659 0.444800 0.919416 Li\n0.555200 0.658859 0.252749 Li\n0.444800 0.103659 0.080584 Li\n0.658859 0.555200 0.747251 Li\n0.896341 0.341141 0.413918 Li\n0.000000 0.449837 0.166667 Cu\n0.550163 0.550163 0.500000 Cu\n0.449837 0.000000 0.833333 Cu\n0.000000 0.190396 0.666667 Si\n0.190396 0.000000 0.333333 Si\n0.809604 0.809604 0.000000 Si\n0.141104 0.853887 0.956611 O\n0.134017 0.443140 0.559107 O\n0.309124 0.865983 0.225774 O\n0.146113 0.287217 0.289944 O\n0.287217 0.146113 0.710056 O\n0.712783 0.858896 0.623277 O\n0.556860 0.690876 0.892440 O\n0.690876 0.556860 0.107560 O\n0.443140 0.134017 0.440893 O\n0.858896 0.712783 0.376723 O\n0.853887 0.141104 0.043389 O\n0.865983 0.309124 0.774226 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 3.3587222549998863,
"density_atomic": 0.09545899094675851,
"volume": 251.41686248690613,
"volume_molar": 6.308615563890469,
"formula_full": "Li6 Cu3 Si3 O12",
"formula_reduced": "Li2CuSiO4",
"formula_anonymous": "ABC2D4",
"energy": -155.34525913,
"energy_per_atom": -6.4727191304166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.10125913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9941701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.958000Z",
"spacegroup": 152
},
{
"id": "mp-755455",
"created_at": "2022-09-04T14:40:32.761418Z",
"structure_string": "Cu1 Te1 O4\n1.0\n3.006178 0.000000 0.000000\n0.000000 5.355754 0.000000\n0.000000 2.209767 5.187462\nCu Te O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Te\n0.000000 0.596151 0.681655 O\n0.500000 0.867264 0.238964 O\n0.000000 0.403849 0.318345 O\n0.500000 0.132736 0.761036 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-O-Te",
"density": 5.07275088229118,
"density_atomic": 0.07183912086557225,
"volume": 83.51995302430551,
"volume_molar": 8.382815223015923,
"formula_full": "Cu1 Te1 O4",
"formula_reduced": "CuTeO4",
"formula_anonymous": "ABC4",
"energy": -34.28356462,
"energy_per_atom": -5.713927436666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.535564619999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.227945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.142000Z",
"spacegroup": 10
},
{
"id": "mp-541673",
"created_at": "2022-09-04T14:40:32.763479Z",
"structure_string": "K4 Fe4 P8 O28\n1.0\n10.153591 0.000000 0.000000\n0.000000 7.489217 0.000000\n0.000000 2.389478 7.978015\nK Fe P O\n4 4 8 28\ndirect\n0.679171 0.177973 0.946238 K\n0.179171 0.822027 0.553762 K\n0.320829 0.822027 0.053762 K\n0.820829 0.177973 0.446238 K\n0.400723 0.236295 0.238955 Fe\n0.900723 0.763705 0.261045 Fe\n0.599277 0.763705 0.761045 Fe\n0.099277 0.236295 0.738955 Fe\n0.363695 0.439589 0.808404 P\n0.863695 0.560411 0.691596 P\n0.636305 0.560411 0.191596 P\n0.136305 0.439589 0.308404 P\n0.096543 0.132846 0.169252 P\n0.596543 0.867154 0.330748 P\n0.903457 0.867154 0.830748 P\n0.403457 0.132846 0.669252 P\n0.440766 0.338196 0.685886 O\n0.940766 0.661804 0.814114 O\n0.559234 0.661804 0.314114 O\n0.059234 0.338196 0.185886 O\n0.265527 0.081128 0.744727 O\n0.765527 0.918872 0.755273 O\n0.734473 0.918872 0.255273 O\n0.234473 0.081128 0.244727 O\n0.420850 0.636633 0.766538 O\n0.920850 0.363367 0.733462 O\n0.579150 0.363367 0.233462 O\n0.079150 0.636633 0.266538 O\n0.409986 0.145287 0.485483 O\n0.909986 0.854713 0.014517 O\n0.590014 0.854713 0.514517 O\n0.090014 0.145287 0.985483 O\n0.394068 0.320480 0.986134 O\n0.894068 0.679520 0.513866 O\n0.605932 0.679520 0.013866 O\n0.105932 0.320480 0.486134 O\n0.505092 0.999591 0.777316 O\n0.005092 0.000409 0.722684 O\n0.494908 0.000409 0.222684 O\n0.994908 0.999591 0.277316 O\n0.217560 0.450707 0.757266 O\n0.717560 0.549293 0.742734 O\n0.782440 0.549293 0.242734 O\n0.282440 0.450707 0.257266 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-O-P",
"density": 2.943929183249263,
"density_atomic": 0.07252733973348609,
"volume": 606.6677774434496,
"volume_molar": 8.30326988709274,
"formula_full": "K4 Fe4 P8 O28",
"formula_reduced": "KFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -331.82163528,
"energy_per_atom": -7.541400801818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.56163528,
"band_gap": 2.4056,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.002631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.533000Z",
"spacegroup": 14
},
{
"id": "mp-696156",
"created_at": "2022-09-04T14:40:32.767855Z",
"structure_string": "Ca6 Si4 H12 O20\n1.0\n2.843447 8.184491 0.000000\n-2.843447 8.184491 0.000000\n0.000000 6.881455 9.445031\nCa Si H O\n6 4 12 20\ndirect\n0.559456 0.136437 0.206879 Ca\n0.136437 0.559456 0.706879 Ca\n0.856782 0.467478 0.287239 Ca\n0.467478 0.856782 0.787239 Ca\n0.004164 0.568225 0.459704 Ca\n0.568225 0.004164 0.959704 Ca\n0.330550 0.946185 0.496472 Si\n0.946185 0.330550 0.996472 Si\n0.653834 0.118483 0.497075 Si\n0.118483 0.653834 0.997075 Si\n0.837105 0.141170 0.262787 H\n0.141170 0.837105 0.762787 H\n0.030021 0.997620 0.496844 H\n0.997620 0.030021 0.996844 H\n0.263938 0.661535 0.127021 H\n0.661535 0.263938 0.627021 H\n0.358257 0.625003 0.232767 H\n0.625003 0.358257 0.732767 H\n0.221612 0.980851 0.202544 H\n0.980851 0.221612 0.702544 H\n0.328725 0.806214 0.340190 H\n0.806214 0.328725 0.840190 H\n0.955395 0.255156 0.157219 O\n0.255156 0.955395 0.657219 O\n0.756841 0.065756 0.339430 O\n0.065756 0.756841 0.839430 O\n0.764840 0.223333 0.477556 O\n0.223333 0.764840 0.977556 O\n0.220177 0.838773 0.507934 O\n0.838773 0.220177 0.007934 O\n0.830530 0.794896 0.102863 O\n0.794896 0.830530 0.602863 O\n0.312479 0.344935 0.055739 O\n0.344935 0.312479 0.555739 O\n0.182210 0.235326 0.390691 O\n0.235326 0.182210 0.890691 O\n0.634854 0.762906 0.418029 O\n0.762906 0.634854 0.918029 O\n0.294764 0.571495 0.227382 O\n0.571495 0.294764 0.727382 O\n0.384944 0.808242 0.237887 O\n0.808242 0.384944 0.737887 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.5870320315231106,
"density_atomic": 0.09553864860427368,
"volume": 439.6126658015261,
"volume_molar": 6.303355603180067,
"formula_full": "Ca6 Si4 H12 O20",
"formula_reduced": "Ca3Si2(H3O5)2",
"formula_anonymous": "A2B3C6D10",
"energy": -279.34393436,
"energy_per_atom": -6.651046056190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.60393436,
"band_gap": 4.856300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.518000Z",
"spacegroup": 9
},
{
"id": "mp-1225784",
"created_at": "2022-09-04T14:40:32.768784Z",
"structure_string": "Er6 Mn1 Ge2 S14\n1.0\n4.927122 -8.534025 0.000000\n4.927122 8.534025 0.000000\n0.000000 0.000000 5.674156\nEr Mn Ge S\n6 1 2 14\ndirect\n0.791098 0.101894 0.249965 Er\n0.898106 0.689204 0.249965 Er\n0.310796 0.208902 0.249965 Er\n0.541928 0.564663 0.750293 Er\n0.435337 0.977264 0.750293 Er\n0.022736 0.458072 0.750293 Er\n0.666667 0.333333 0.486916 Mn\n0.000000 0.000000 0.828479 Ge\n0.333333 0.666667 0.332633 Ge\n0.081664 0.234214 0.997575 S\n0.765786 0.847450 0.997575 S\n0.152550 0.918336 0.997575 S\n0.251445 0.432573 0.500994 S\n0.567427 0.818872 0.500994 S\n0.181128 0.748555 0.500994 S\n0.758922 0.172990 0.718381 S\n0.827010 0.585932 0.718381 S\n0.414068 0.241078 0.718381 S\n0.577479 0.496499 0.239439 S\n0.503501 0.080980 0.239439 S\n0.919020 0.422521 0.239439 S\n0.000000 0.000000 0.445327 S\n0.333333 0.666667 0.948926 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Ge",
"S"
],
"chemical_system": "Er-Ge-Mn-S",
"density": 5.751219091333755,
"density_atomic": 0.04820025567569736,
"volume": 477.1758920689011,
"volume_molar": 12.49400169268474,
"formula_full": "Er6 Mn1 Ge2 S14",
"formula_reduced": "Er6Mn(GeS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -144.61022326,
"energy_per_atom": -6.287401011304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.56822326,
"band_gap": 1.0094000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9996458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.475000Z",
"spacegroup": 143
},
{
"id": "mp-976592",
"created_at": "2022-09-04T14:40:32.769103Z",
"structure_string": "K3 Ag1\n1.0\n5.777752 0.000000 0.000000\n0.000000 5.777752 0.000000\n0.000000 0.000000 5.777752\nK Ag\n3 1\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Ag"
],
"chemical_system": "Ag-K",
"density": 1.9385170585588363,
"density_atomic": 0.020738784634492538,
"volume": 192.87533336679914,
"volume_molar": 29.038060166669727,
"formula_full": "K3 Ag1",
"formula_reduced": "K3Ag",
"formula_anonymous": "AB3",
"energy": -5.7257882,
"energy_per_atom": -1.43144705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.7257882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.524000Z",
"spacegroup": 221
},
{
"id": "mp-1191878",
"created_at": "2022-09-04T14:40:32.594416Z",
"structure_string": "Eu4 Mo4 O14\n1.0\n0.000000 5.277322 5.277322\n5.277322 0.000000 5.277322\n5.277322 5.277322 0.000000\nEu Mo O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Eu\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.125000 0.125000 0.125000 Eu\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.625000 Mo\n0.625000 0.625000 0.125000 Mo\n0.625000 0.625000 0.625000 Mo\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.700390 0.700390 0.299610 O\n0.299610 0.299610 0.700390 O\n0.700390 0.299610 0.700390 O\n0.299610 0.700390 0.299610 O\n0.299610 0.700390 0.700390 O\n0.700390 0.299610 0.299610 O\n0.549610 0.549610 0.950390 O\n0.950390 0.950390 0.549610 O\n0.549610 0.950390 0.549610 O\n0.950390 0.549610 0.950390 O\n0.950390 0.549610 0.549610 O\n0.549610 0.950390 0.950390 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Eu",
"Mo",
"O"
],
"chemical_system": "Eu-Mo-O",
"density": 6.867073993747228,
"density_atomic": 0.07484312344768103,
"volume": 293.94818102933755,
"volume_molar": 8.046351465021056,
"formula_full": "Eu4 Mo4 O14",
"formula_reduced": "Eu2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -212.08537584,
"energy_per_atom": -9.640244356363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.65937584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.416000Z",
"spacegroup": 227
}
]
}