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=-updated_at&page=12103",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=12101",
"results": [
{
"id": "mp-1039625",
"created_at": "2022-09-04T14:39:24.914160Z",
"structure_string": "Cs1 Mg30 B1 O32\n1.0\n8.797276 0.000000 0.000000\n0.000000 8.797276 0.000000\n0.000000 0.000000 8.369712\nCs Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266938 0.000000 0.255925 Mg\n0.266938 0.000000 0.744075 Mg\n0.733062 0.000000 0.255925 Mg\n0.733062 0.000000 0.744075 Mg\n0.251941 0.500000 0.251033 Mg\n0.251941 0.500000 0.748967 Mg\n0.748059 0.500000 0.251033 Mg\n0.748059 0.500000 0.748967 Mg\n0.000000 0.266938 0.255925 Mg\n0.000000 0.266938 0.744075 Mg\n0.500000 0.251941 0.251033 Mg\n0.500000 0.251941 0.748967 Mg\n0.000000 0.733062 0.255925 Mg\n0.000000 0.733062 0.744075 Mg\n0.500000 0.748059 0.251033 Mg\n0.500000 0.748059 0.748967 Mg\n0.255697 0.255697 0.000000 Mg\n0.247407 0.247407 0.500000 Mg\n0.744303 0.255697 0.000000 Mg\n0.752593 0.247407 0.500000 Mg\n0.255697 0.744303 0.000000 Mg\n0.247407 0.752593 0.500000 Mg\n0.744303 0.744303 0.000000 Mg\n0.752593 0.752593 0.500000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.283239 0.000000 O\n0.000000 0.268248 0.500000 O\n0.500000 0.257402 0.000000 O\n0.500000 0.253280 0.500000 O\n0.000000 0.716761 0.000000 O\n0.000000 0.731752 0.500000 O\n0.500000 0.742598 0.000000 O\n0.500000 0.746720 0.500000 O\n0.246241 0.246241 0.249324 O\n0.246241 0.246241 0.750676 O\n0.753759 0.246241 0.249324 O\n0.753759 0.246241 0.750676 O\n0.246241 0.753759 0.249324 O\n0.246241 0.753759 0.750676 O\n0.753759 0.753759 0.249324 O\n0.753759 0.753759 0.750676 O\n0.000000 0.000000 0.340639 O\n0.000000 0.000000 0.659361 O\n0.500000 0.000000 0.253349 O\n0.500000 0.000000 0.746651 O\n0.000000 0.500000 0.253349 O\n0.000000 0.500000 0.746651 O\n0.500000 0.500000 0.251402 O\n0.500000 0.500000 0.748598 O\n0.283239 0.000000 0.000000 O\n0.268248 0.000000 0.500000 O\n0.716761 0.000000 0.000000 O\n0.731752 0.000000 0.500000 O\n0.257402 0.500000 0.000000 O\n0.253280 0.500000 0.500000 O\n0.742598 0.500000 0.000000 O\n0.746720 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"B",
"O"
],
"chemical_system": "B-Cs-Mg-O",
"density": 3.5501280815347527,
"density_atomic": 0.09880365824242097,
"volume": 647.7492953041474,
"volume_molar": 6.095058489863098,
"formula_full": "Cs1 Mg30 B1 O32",
"formula_reduced": "CsMg30BO32",
"formula_anonymous": "ABC30D32",
"energy": -397.86953358,
"energy_per_atom": -6.2167114621875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.88553358,
"band_gap": 3.3763999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.959000Z",
"spacegroup": 123
},
{
"id": "mp-1212789",
"created_at": "2022-09-04T14:39:17.353833Z",
"structure_string": "Eu2 Zr2 F14\n1.0\n0.000000 -5.811507 0.000000\n-6.092516 0.000000 1.323376\n-0.125221 0.000000 -8.443153\nEu Zr F\n2 2 14\ndirect\n0.698933 0.656069 0.685184 Eu\n0.198933 0.343931 0.314816 Eu\n0.708537 0.812430 0.222965 Zr\n0.208537 0.187570 0.777035 Zr\n0.884932 0.451160 0.475645 F\n0.384932 0.548840 0.524355 F\n0.422051 0.925138 0.766310 F\n0.922051 0.074862 0.233690 F\n0.945698 0.967215 0.761428 F\n0.445698 0.032785 0.238572 F\n0.999833 0.451883 0.785205 F\n0.499833 0.548117 0.214795 F\n0.704502 0.757212 0.978643 F\n0.204502 0.242788 0.021357 F\n0.712647 0.856092 0.470005 F\n0.212647 0.143908 0.529995 F\n0.499226 0.375948 0.781235 F\n0.999226 0.624052 0.218765 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Eu",
"Zr",
"F"
],
"chemical_system": "Eu-F-Zr",
"density": 4.165663546718139,
"density_atomic": 0.06001855956244595,
"volume": 299.9072308836737,
"volume_molar": 10.033797551796125,
"formula_full": "Eu2 Zr2 F14",
"formula_reduced": "EuZrF7",
"formula_anonymous": "ABC7",
"energy": -135.30659892,
"energy_per_atom": -7.517033273333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.83859892,
"band_gap": 0.1391999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.958000Z",
"spacegroup": 4
},
{
"id": "mp-1227515",
"created_at": "2022-09-04T14:39:05.678554Z",
"structure_string": "Ca2 Ho4 Ge8 O24\n1.0\n7.129361 -7.146030 0.000000\n7.129361 7.146030 0.000000\n0.000000 0.000000 5.095530\nCa Ho Ge O\n2 4 8 24\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.750000 0.750000 0.500000 Ho\n0.250000 0.250000 0.500000 Ho\n0.750328 0.020614 0.997161 Ge\n0.249672 0.979386 0.002839 Ge\n0.250328 0.520614 0.002839 Ge\n0.749672 0.479386 0.997161 Ge\n0.020614 0.750328 0.002839 Ge\n0.979386 0.249672 0.997161 Ge\n0.520614 0.250328 0.997161 Ge\n0.479386 0.749672 0.002839 Ge\n0.870292 0.129708 0.151961 O\n0.376271 0.876271 0.165794 O\n0.123729 0.623729 0.165794 O\n0.629708 0.370292 0.151961 O\n0.129708 0.870292 0.848039 O\n0.623729 0.123729 0.834206 O\n0.876271 0.376271 0.834206 O\n0.370292 0.629708 0.848039 O\n0.568702 0.677043 0.253600 O\n0.058537 0.327774 0.260125 O\n0.441463 0.172226 0.260125 O\n0.931298 0.822957 0.253600 O\n0.431298 0.322957 0.746400 O\n0.941463 0.672226 0.739875 O\n0.558537 0.827774 0.739875 O\n0.068702 0.177043 0.746400 O\n0.677043 0.568702 0.746400 O\n0.327774 0.058537 0.739875 O\n0.172226 0.441463 0.739875 O\n0.822957 0.931298 0.746400 O\n0.322957 0.431298 0.253600 O\n0.672226 0.941463 0.260125 O\n0.827774 0.558537 0.260125 O\n0.177043 0.068702 0.253600 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Ho",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-Ho-O",
"density": 5.4529852170544215,
"density_atomic": 0.07318950281334614,
"volume": 519.2001385350397,
"volume_molar": 8.228148202288182,
"formula_full": "Ca2 Ho4 Ge8 O24",
"formula_reduced": "CaHo2(GeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -285.81304135,
"energy_per_atom": -7.521395825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.32504135,
"band_gap": 3.19,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.958000Z",
"spacegroup": 67
},
{
"id": "mp-1003315",
"created_at": "2022-09-04T14:39:42.498748Z",
"structure_string": "Li4 Mn16 O32\n1.0\n5.917442 0.000000 0.000000\n0.000000 9.616486 0.000000\n0.000000 9.334065 10.309612\nLi Mn O\n4 16 32\ndirect\n0.868993 0.830487 0.394117 Li\n0.368993 0.169513 0.105883 Li\n0.631007 0.830487 0.894117 Li\n0.131007 0.169513 0.605883 Li\n0.876139 0.521007 0.397553 Mn\n0.373484 0.535552 0.392529 Mn\n0.874348 0.184146 0.911334 Mn\n0.375145 0.182178 0.905699 Mn\n0.374348 0.815854 0.588666 Mn\n0.875145 0.817822 0.594301 Mn\n0.376139 0.478993 0.102447 Mn\n0.873484 0.464448 0.107471 Mn\n0.126516 0.535552 0.892529 Mn\n0.623861 0.521007 0.897553 Mn\n0.124855 0.182178 0.405699 Mn\n0.625652 0.184146 0.411334 Mn\n0.125652 0.815854 0.088666 Mn\n0.624855 0.817822 0.094301 Mn\n0.123861 0.478993 0.602447 Mn\n0.626516 0.464448 0.607471 Mn\n0.127754 0.601359 0.107028 O\n0.623295 0.609806 0.101489 O\n0.127399 0.736541 0.707656 O\n0.622482 0.730222 0.709593 O\n0.122482 0.269778 0.790407 O\n0.627399 0.263459 0.792344 O\n0.123295 0.390194 0.398511 O\n0.627754 0.398641 0.392972 O\n0.372246 0.601359 0.607028 O\n0.876705 0.609806 0.601489 O\n0.372601 0.736541 0.207656 O\n0.877518 0.730222 0.209593 O\n0.872601 0.263459 0.292344 O\n0.377518 0.269778 0.290407 O\n0.872246 0.398641 0.892972 O\n0.376705 0.390194 0.898511 O\n0.858734 0.641522 0.917605 O\n0.394034 0.651962 0.912996 O\n0.368418 0.070756 0.534019 O\n0.882231 0.070687 0.536688 O\n0.358734 0.358478 0.582395 O\n0.894034 0.348038 0.587004 O\n0.868418 0.929244 0.965981 O\n0.382231 0.929313 0.963312 O\n0.105966 0.651962 0.412996 O\n0.641266 0.641522 0.417605 O\n0.131582 0.070756 0.034019 O\n0.617769 0.070687 0.036688 O\n0.141266 0.358478 0.082395 O\n0.605966 0.348038 0.087004 O\n0.117769 0.929313 0.463312 O\n0.631582 0.929244 0.465981 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.015718995470923,
"density_atomic": 0.08863609393461264,
"volume": 586.66845177497,
"volume_molar": 6.794230761615656,
"formula_full": "Li4 Mn16 O32",
"formula_reduced": "LiMn4O8",
"formula_anonymous": "AB4C8",
"energy": -412.56669391,
"energy_per_atom": -7.933974882884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.89469391,
"band_gap": 0.1379999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0036031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.956000Z",
"spacegroup": 14
},
{
"id": "mp-1384639",
"created_at": "2022-09-04T14:39:23.058718Z",
"structure_string": "Ca2 Ti1 W1 O6\n1.0\n2.776114 4.865390 0.000000\n-2.776114 4.865390 0.000000\n0.000000 3.319304 4.693452\nCa Ti W O\n2 1 1 6\ndirect\n0.747176 0.747176 0.783936 Ca\n0.246530 0.246530 0.279992 Ca\n0.498006 0.498006 0.484865 Ti\n0.998067 0.998067 0.982412 W\n0.742550 0.742550 0.231441 O\n0.252498 0.252498 0.699612 O\n0.742705 0.260059 0.226310 O\n0.260059 0.742705 0.226310 O\n0.746952 0.241071 0.716633 O\n0.241071 0.746952 0.716633 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"W",
"O"
],
"chemical_system": "Ca-O-Ti-W",
"density": 5.341733813215153,
"density_atomic": 0.07887196650794367,
"volume": 126.78776050287576,
"volume_molar": 7.635337403934862,
"formula_full": "Ca2 Ti1 W1 O6",
"formula_reduced": "Ca2TiWO6",
"formula_anonymous": "ABC2D6",
"energy": -84.36688231000002,
"energy_per_atom": -8.436688231000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.80688231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.946000Z",
"spacegroup": 8
},
{
"id": "mp-1233260",
"created_at": "2022-09-04T14:39:26.552039Z",
"structure_string": "Mg1 Cu4 H8 C2 O10\n1.0\n5.907239 0.052791 -2.227326\n-0.052525 6.188926 -0.323611\n-0.731298 -0.382581 7.677934\nMg Cu H C O\n1 4 8 2 10\ndirect\n0.689222 0.478415 0.884098 Mg\n0.982870 0.021958 0.033678 Cu\n0.156788 0.503945 0.935511 Cu\n0.481768 0.802880 0.037479 Cu\n0.489410 0.266338 0.080506 Cu\n0.360190 0.856004 0.553663 H\n0.607856 0.251425 0.404463 H\n0.835844 0.772853 0.728877 H\n0.069733 0.417476 0.201464 H\n0.812294 0.564140 0.260741 H\n0.164650 0.040488 0.808157 H\n0.826976 0.030395 0.287901 H\n0.242302 0.572403 0.658029 H\n0.249383 0.760744 0.412596 C\n0.723872 0.183282 0.543991 C\n0.252574 0.819851 0.262589 O\n0.679158 0.242105 0.686492 O\n0.869468 0.725741 0.855100 O\n0.015114 0.350199 0.065934 O\n0.130714 0.598961 0.420600 O\n0.882257 0.056566 0.543593 O\n0.657261 0.542528 0.145902 O\n0.251122 0.035258 0.950113 O\n0.747146 0.027888 0.143688 O\n0.342860 0.554784 0.798540 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-Mg-O",
"density": 2.895368428741883,
"density_atomic": 0.09263442903188804,
"volume": 269.878060039579,
"volume_molar": 6.500974662376304,
"formula_full": "Mg1 Cu4 H8 C2 O10",
"formula_reduced": "MgCu4H8(CO5)2",
"formula_anonymous": "AB2C4D8E10",
"energy": -142.50699313,
"energy_per_atom": -5.700279725200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.63699313,
"band_gap": 0.0824999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.946000Z",
"spacegroup": 1
},
{
"id": "mp-1211902",
"created_at": "2022-09-04T14:39:16.702296Z",
"structure_string": "La2 Ga8 Fe18 C2\n1.0\n-4.173843 4.173843 5.801053\n4.173843 -4.173843 5.801053\n4.173843 4.173843 -5.801053\nLa Ga Fe C\n2 8 18 2\ndirect\n0.750000 0.750000 0.000000 La\n0.250000 0.250000 0.000000 La\n0.305470 0.805470 0.866257 Ga\n0.694530 0.194530 0.133743 Ga\n0.939212 0.439212 0.133743 Ga\n0.805470 0.939212 0.500000 Ga\n0.560788 0.694530 0.500000 Ga\n0.060788 0.560788 0.866257 Ga\n0.194530 0.060788 0.500000 Ga\n0.439212 0.305470 0.500000 Ga\n0.711879 0.564814 0.276694 Fe\n0.288121 0.435186 0.723306 Fe\n0.564814 0.288121 0.852935 Fe\n0.211879 0.935186 0.147065 Fe\n0.435186 0.711879 0.147065 Fe\n0.788121 0.064814 0.852935 Fe\n0.064814 0.211879 0.276694 Fe\n0.935186 0.788121 0.723306 Fe\n0.782518 0.282518 0.716556 Fe\n0.217482 0.717482 0.283444 Fe\n0.565961 0.065961 0.283444 Fe\n0.282518 0.565961 0.500000 Fe\n0.934039 0.217482 0.500000 Fe\n0.434039 0.934039 0.716556 Fe\n0.717482 0.434039 0.500000 Fe\n0.065961 0.782518 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 30,
"nelements": 4,
"elements": [
"La",
"Ga",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ga-La",
"density": 7.660347121244529,
"density_atomic": 0.07421338007892594,
"volume": 404.2397741228737,
"volume_molar": 8.114629401861837,
"formula_full": "La2 Ga8 Fe18 C2",
"formula_reduced": "LaGa4Fe9C",
"formula_anonymous": "ABC4D9",
"energy": -211.72734037,
"energy_per_atom": -7.057578012333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.72734037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.7287254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.945000Z",
"spacegroup": 140
},
{
"id": "mp-753569",
"created_at": "2022-09-04T14:39:33.263540Z",
"structure_string": "Li5 Fe2 Co5 O12\n1.0\n4.447523 2.525229 0.000000\n-4.447523 2.525229 0.000000\n0.000000 1.906951 9.654033\nLi Fe Co O\n5 2 5 12\ndirect\n0.824368 0.666406 0.759068 Li\n0.670396 0.827625 0.239251 Li\n0.333594 0.175632 0.240932 Li\n0.172375 0.329604 0.760749 Li\n0.083938 0.916062 0.000000 Li\n0.248925 0.751075 0.500000 Fe\n0.748875 0.251125 0.000000 Fe\n0.910600 0.089400 0.500000 Co\n0.002269 0.510122 0.241332 Co\n0.489878 0.997731 0.758668 Co\n0.584352 0.415648 0.500000 Co\n0.419254 0.580746 0.000000 Co\n0.851337 0.371357 0.625551 O\n0.695736 0.531207 0.114564 O\n0.628643 0.148663 0.374449 O\n0.952322 0.770108 0.387483 O\n0.468793 0.304264 0.885436 O\n0.764455 0.949223 0.881137 O\n0.229892 0.047678 0.612517 O\n0.525387 0.709189 0.612867 O\n0.384172 0.857166 0.116954 O\n0.050777 0.235545 0.118863 O\n0.290811 0.474613 0.387133 O\n0.142834 0.615828 0.883046 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.847657797601634,
"density_atomic": 0.11067601057514788,
"volume": 216.84916067429305,
"volume_molar": 5.441234038618538,
"formula_full": "Li5 Fe2 Co5 O12",
"formula_reduced": "Li5Fe2Co5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -160.82168651,
"energy_per_atom": -6.700903604583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.87568651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0067304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.945000Z",
"spacegroup": 5
},
{
"id": "mp-9145",
"created_at": "2022-09-04T14:39:34.637491Z",
"structure_string": "Rb4 Sn2 Se6\n1.0\n7.321056 0.000000 0.000000\n3.266784 7.403626 0.000000\n2.884031 1.352395 8.616811\nRb Sn Se\n4 2 6\ndirect\n0.653335 0.462057 0.685788 Rb\n0.346665 0.537943 0.314212 Rb\n0.902977 0.798126 0.881830 Rb\n0.097023 0.201874 0.118170 Rb\n0.638744 0.938547 0.312742 Sn\n0.361256 0.061453 0.687258 Sn\n0.266076 0.961313 0.476068 Se\n0.733924 0.038687 0.523932 Se\n0.373326 0.816789 0.920327 Se\n0.626674 0.183211 0.079673 Se\n0.162659 0.389731 0.719035 Se\n0.837341 0.610269 0.280965 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Se"
],
"chemical_system": "Rb-Se-Sn",
"density": 3.7439825574707752,
"density_atomic": 0.025693098271231812,
"volume": 467.05149660507175,
"volume_molar": 23.438748789370038,
"formula_full": "Rb4 Sn2 Se6",
"formula_reduced": "Rb2SnSe3",
"formula_anonymous": "AB2C3",
"energy": -46.56757232,
"energy_per_atom": -3.8806310266666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.73557232,
"band_gap": 1.6655,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.944000Z",
"spacegroup": 2
},
{
"id": "mp-1245049",
"created_at": "2022-09-04T14:39:12.802530Z",
"structure_string": "V30 O75\n1.0\n12.822847 0.185547 -0.420800\n0.179522 11.665785 0.222225\n-0.414401 0.187247 12.616728\nV O\n30 75\ndirect\n0.038081 0.995024 0.930782 V\n0.916457 0.808235 0.788496 V\n0.751351 0.083470 0.720933 V\n0.709930 0.138003 0.289014 V\n0.800232 0.930585 0.956314 V\n0.154806 0.667950 0.851404 V\n0.447177 0.541502 0.164190 V\n0.502862 0.966998 0.362109 V\n0.725694 0.462788 0.499581 V\n0.179590 0.605918 0.135825 V\n0.532617 0.159232 0.588886 V\n0.045079 0.792886 0.276327 V\n0.270507 0.908737 0.904420 V\n0.304086 0.190348 0.896413 V\n0.946638 0.540492 0.363393 V\n0.966517 0.167137 0.337602 V\n0.093421 0.947917 0.488784 V\n0.348330 0.083334 0.169643 V\n0.563431 0.626143 0.618661 V\n0.716469 0.299424 0.804449 V\n0.648031 0.490988 0.010528 V\n0.336525 0.890726 0.566598 V\n0.171951 0.380953 0.809327 V\n0.656534 0.187858 0.027940 V\n0.564906 0.871746 0.704557 V\n0.198516 0.475981 0.387525 V\n0.007412 0.376199 0.155454 V\n0.678368 0.719807 0.937230 V\n0.465613 0.431947 0.459091 V\n0.306766 0.239372 0.318568 V\n0.313574 0.186342 0.438365 O\n0.004732 0.932892 0.806958 O\n0.111375 0.472634 0.125553 O\n0.318397 0.576893 0.111876 O\n0.762629 0.339634 0.553136 O\n0.322960 0.114863 0.031543 O\n0.726807 0.478903 0.114142 O\n0.953469 0.681237 0.311402 O\n0.494961 0.309038 0.541437 O\n0.056125 0.130496 0.912964 O\n0.712966 0.829771 0.026771 O\n0.706598 0.212293 0.158555 O\n0.307627 0.459588 0.471214 O\n0.610481 0.451783 0.421806 O\n0.836556 0.531953 0.434247 O\n0.683801 0.550740 0.606142 O\n0.158208 0.926583 0.984835 O\n0.545839 0.080648 0.476662 O\n0.930867 0.370477 0.049945 O\n0.924767 0.966323 0.010546 O\n0.245746 0.341092 0.692593 O\n0.812454 0.079164 0.614392 O\n0.415199 0.960019 0.240562 O\n0.209919 0.582621 0.292517 O\n0.428314 0.357419 0.321914 O\n0.282642 0.041126 0.837913 O\n0.424166 0.481720 0.303237 O\n0.720410 0.068883 0.976474 O\n0.995146 0.921218 0.557392 O\n0.502098 0.658073 0.197298 O\n0.666689 0.331003 0.941118 O\n0.046097 0.384672 0.793063 O\n0.475377 0.575858 0.522456 O\n0.203989 0.541229 0.804502 O\n0.112210 0.830922 0.397582 O\n0.225985 0.315159 0.936026 O\n0.430517 0.887827 0.691274 O\n0.617582 0.030918 0.293164 O\n0.935195 0.457639 0.250603 O\n0.857224 0.787811 0.674274 O\n0.596587 0.781274 0.604472 O\n0.762718 0.417380 0.763241 O\n0.536723 0.154660 0.035352 O\n0.013477 0.234728 0.217517 O\n0.612717 0.807125 0.827084 O\n0.554334 0.840716 0.383539 O\n0.848416 0.092714 0.310734 O\n0.191188 0.353626 0.314722 O\n0.833985 0.774693 0.896127 O\n0.373801 0.872894 0.980394 O\n0.391225 0.950400 0.457007 O\n0.816636 0.193979 0.807643 O\n0.065428 0.075440 0.407852 O\n0.122350 0.744655 0.172079 O\n0.236694 0.119215 0.231307 O\n0.415752 0.237153 0.866686 O\n0.799113 0.963496 0.806521 O\n0.063443 0.505772 0.437542 O\n0.976924 0.903977 0.230825 O\n0.419715 0.188771 0.225456 O\n0.319852 0.756453 0.544996 O\n0.684604 0.231781 0.375045 O\n0.521762 0.462780 0.071641 O\n0.940110 0.271910 0.412959 O\n0.641154 0.212883 0.706040 O\n0.220936 0.236653 0.750709 O\n0.234466 0.785312 0.820875 O\n0.428179 0.119702 0.641821 O\n0.207821 0.954951 0.577304 O\n0.521667 0.600956 0.736054 O\n0.619185 0.006065 0.679126 O\n0.730632 0.576903 0.918939 O\n0.024070 0.699766 0.799880 O\n0.586323 0.651515 0.006393 O\n0.151677 0.652280 0.985600 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.404227034454659,
"density_atomic": 0.05572363942072121,
"volume": 1884.2990352305496,
"volume_molar": 10.807156213419589,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -831.00166028,
"energy_per_atom": -7.914301526476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.92666028,
"band_gap": 0.7924,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.943000Z",
"spacegroup": 1
},
{
"id": "mp-1176058",
"created_at": "2022-09-04T14:39:39.669435Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.836350 -0.127605 1.836388\n2.074209 9.906013 -2.307261\n-0.222621 -0.135473 5.878972\nLi Mn Co O\n9 2 5 16\ndirect\n0.501330 0.122502 0.936914 Li\n0.504010 0.378139 0.318193 Li\n0.503403 0.630610 0.685388 Li\n0.506061 0.865476 0.054739 Li\n0.501187 0.122701 0.438511 Li\n0.500138 0.382082 0.813054 Li\n0.493297 0.625935 0.197602 Li\n0.489743 0.866747 0.553334 Li\n0.002403 0.748315 0.626502 Li\n0.994569 0.998250 0.996495 Mn\n0.003536 0.250572 0.871598 Mn\n0.999118 0.251693 0.374839 Co\n0.004739 0.510389 0.748199 Co\n0.994217 0.749521 0.128457 Co\n0.998706 0.996595 0.499460 Co\n0.003294 0.504781 0.255626 Co\n0.235972 0.069907 0.746075 O\n0.208292 0.312449 0.093715 O\n0.247984 0.552632 0.471406 O\n0.228888 0.825675 0.868428 O\n0.199794 0.068250 0.224922 O\n0.243095 0.305782 0.606207 O\n0.230170 0.562276 0.983618 O\n0.217819 0.827154 0.350952 O\n0.766283 0.182920 0.133680 O\n0.785897 0.431001 0.511669 O\n0.761138 0.680252 0.914862 O\n0.753848 0.941639 0.261952 O\n0.794805 0.185700 0.651934 O\n0.773417 0.423106 0.007743 O\n0.768190 0.679354 0.389557 O\n0.784656 0.947592 0.784367 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.210053959058249,
"density_atomic": 0.11221459998521334,
"volume": 285.1678837175972,
"volume_molar": 5.366628549933383,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.26722056,
"energy_per_atom": -6.5083506425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.74922056,
"band_gap": 0.6199999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.939000Z",
"spacegroup": 1
},
{
"id": "mp-676712",
"created_at": "2022-09-04T14:39:48.588650Z",
"structure_string": "Re12 Se12 Cl12\n1.0\n5.941406 -7.278058 0.000000\n5.941406 7.278058 0.000000\n0.000000 0.000000 11.023337\nRe Se Cl\n12 12 12\ndirect\n0.376477 0.623523 0.250000 Re\n0.313354 0.816312 0.094154 Re\n0.390715 0.893947 0.319292 Re\n0.623523 0.376477 0.750000 Re\n0.609285 0.106053 0.819292 Re\n0.686646 0.183688 0.594154 Re\n0.816312 0.313354 0.905846 Re\n0.893947 0.390715 0.680708 Re\n0.879049 0.120951 0.750000 Re\n0.106053 0.609285 0.180708 Re\n0.183688 0.686646 0.405846 Re\n0.120951 0.879049 0.250000 Re\n0.294154 0.552706 0.034279 Se\n0.447294 0.705846 0.465721 Se\n0.323891 0.073802 0.166645 Se\n0.552706 0.294154 0.965721 Se\n0.705846 0.447294 0.534279 Se\n0.676109 0.926198 0.666645 Se\n0.926198 0.676109 0.333355 Se\n0.795728 0.052661 0.965373 Se\n0.947339 0.204272 0.534627 Se\n0.073802 0.323891 0.833355 Se\n0.052661 0.795728 0.034627 Se\n0.204272 0.947339 0.465373 Se\n0.461157 0.538843 0.750000 Cl\n0.433724 0.183553 0.668874 Cl\n0.407691 0.902531 0.889386 Cl\n0.538843 0.461157 0.250000 Cl\n0.592309 0.097469 0.389386 Cl\n0.566276 0.816447 0.168874 Cl\n0.816447 0.566276 0.831126 Cl\n0.902531 0.407691 0.110614 Cl\n0.955848 0.044151 0.250000 Cl\n0.097469 0.592309 0.610614 Cl\n0.044151 0.955848 0.750000 Cl\n0.183553 0.433724 0.331126 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Re",
"Se",
"Cl"
],
"chemical_system": "Cl-Re-Se",
"density": 6.283482226466428,
"density_atomic": 0.037761973032881105,
"volume": 953.3400166525495,
"volume_molar": 15.947632701173328,
"formula_full": "Re12 Se12 Cl12",
"formula_reduced": "ReSeCl",
"formula_anonymous": "ABC",
"energy": -246.74348716,
"energy_per_atom": -6.8539857544444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.71148716,
"band_gap": 1.5368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.936000Z",
"spacegroup": 20
}
]
}