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_theoretical&page=1771",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=1769",
"results": [
{
"id": "mp-7507",
"created_at": "2022-09-04T14:42:51.803563Z",
"structure_string": "Sr12 Li8\n1.0\n9.716594 0.000000 0.000000\n0.000000 9.716594 0.000000\n0.000000 0.000000 8.733776\nSr Li\n12 8\ndirect\n0.850320 0.149680 0.000000 Sr\n0.649680 0.649680 0.500000 Sr\n0.350320 0.350320 0.500000 Sr\n0.149680 0.850320 0.000000 Sr\n0.711540 0.711540 0.000000 Sr\n0.211540 0.788460 0.500000 Sr\n0.788460 0.211540 0.500000 Sr\n0.288460 0.288460 0.000000 Sr\n0.000000 0.500000 0.750000 Sr\n0.000000 0.500000 0.250000 Sr\n0.500000 0.000000 0.750000 Sr\n0.500000 0.000000 0.250000 Sr\n0.887223 0.887223 0.681876 Li\n0.112777 0.112777 0.681876 Li\n0.612777 0.387223 0.181876 Li\n0.387223 0.612777 0.181876 Li\n0.887223 0.887223 0.318124 Li\n0.387223 0.612777 0.818124 Li\n0.612777 0.387223 0.818124 Li\n0.112777 0.112777 0.318124 Li\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sr",
"Li"
],
"chemical_system": "Li-Sr",
"density": 2.2292254983370623,
"density_atomic": 0.024254919277533277,
"volume": 824.5749973913745,
"volume_molar": 24.82853350733745,
"formula_full": "Sr12 Li8",
"formula_reduced": "Sr3Li2",
"formula_anonymous": "A2B3",
"energy": -35.5009571,
"energy_per_atom": -1.775047855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.5009571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4363077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.569000Z",
"spacegroup": 136
},
{
"id": "mp-20166",
"created_at": "2022-09-04T14:42:49.036676Z",
"structure_string": "Np1 Si2 Au2\n1.0\n-2.100924 2.100924 5.233729\n2.100924 -2.100924 5.233729\n2.100924 2.100924 -5.233729\nNp Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.608523 0.608523 0.000000 Si\n0.391477 0.391477 0.000000 Si\n0.250000 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"Si",
"Au"
],
"chemical_system": "Au-Np-Si",
"density": 12.347520454983597,
"density_atomic": 0.05411007017002362,
"volume": 92.40424165574164,
"volume_molar": 11.129427001438634,
"formula_full": "Np1 Si2 Au2",
"formula_reduced": "Np(SiAu)2",
"formula_anonymous": "AB2C2",
"energy": -31.42257832,
"energy_per_atom": -6.284515664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.564578320000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9213401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.903000Z",
"spacegroup": 139
},
{
"id": "mp-1095616",
"created_at": "2022-09-04T14:42:49.043226Z",
"structure_string": "Ba2 Nd2 Ag2 S6\n1.0\n2.107302 -6.926538 0.000000\n2.107302 6.926538 0.000000\n0.000000 0.000000 10.648517\nBa Nd Ag S\n2 2 2 6\ndirect\n0.254805 0.745195 0.250000 Ba\n0.745195 0.254805 0.750000 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.532273 0.467727 0.250000 Ag\n0.467727 0.532273 0.750000 Ag\n0.636543 0.363457 0.443719 S\n0.363457 0.636543 0.556281 S\n0.636543 0.363457 0.056281 S\n0.363457 0.636543 0.943719 S\n0.922738 0.077262 0.250000 S\n0.077262 0.922738 0.750000 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ag",
"S"
],
"chemical_system": "Ag-Ba-Nd-S",
"density": 5.188292394414823,
"density_atomic": 0.038602827959926436,
"volume": 310.8580545564483,
"volume_molar": 15.600258007655757,
"formula_full": "Ba2 Nd2 Ag2 S6",
"formula_reduced": "BaNdAgS3",
"formula_anonymous": "ABCD3",
"energy": -66.27543232,
"energy_per_atom": -5.522952693333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.25743231999999,
"band_gap": 1.6623,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.102000Z",
"spacegroup": 63
},
{
"id": "mp-22830",
"created_at": "2022-09-04T14:42:49.076939Z",
"structure_string": "Dy6 Si18 Rh30\n1.0\n7.825775 -13.554640 0.000000\n7.825775 13.554640 0.000000\n0.000000 0.000000 3.881986\nDy Si Rh\n6 18 30\ndirect\n0.606107 0.899720 0.250000 Dy\n0.706387 0.606107 0.750000 Dy\n0.899720 0.293613 0.750000 Dy\n0.100280 0.706387 0.250000 Dy\n0.293613 0.393893 0.250000 Dy\n0.393893 0.100280 0.750000 Dy\n0.441636 0.760183 0.750000 Si\n0.681453 0.441636 0.250000 Si\n0.760183 0.318547 0.250000 Si\n0.239817 0.681453 0.750000 Si\n0.318547 0.558364 0.750000 Si\n0.558364 0.239817 0.250000 Si\n0.880008 0.130250 0.250000 Si\n0.119992 0.869750 0.750000 Si\n0.130250 0.250243 0.750000 Si\n0.250243 0.119992 0.250000 Si\n0.370858 0.938106 0.250000 Si\n0.432752 0.370858 0.750000 Si\n0.938106 0.567248 0.750000 Si\n0.061894 0.432752 0.250000 Si\n0.567248 0.629142 0.250000 Si\n0.629142 0.061894 0.750000 Si\n0.749757 0.880008 0.750000 Si\n0.869750 0.749757 0.250000 Si\n0.463733 0.924876 0.750000 Rh\n0.153231 0.414423 0.750000 Rh\n0.261191 0.846769 0.750000 Rh\n0.738809 0.153231 0.250000 Rh\n0.846769 0.585577 0.250000 Rh\n0.414423 0.261191 0.250000 Rh\n0.652102 0.223368 0.750000 Rh\n0.428734 0.652102 0.250000 Rh\n0.223368 0.571266 0.250000 Rh\n0.776632 0.428734 0.750000 Rh\n0.571266 0.347898 0.750000 Rh\n0.347898 0.776632 0.250000 Rh\n0.143137 0.029531 0.750000 Rh\n0.113606 0.143137 0.250000 Rh\n0.029531 0.886394 0.250000 Rh\n0.970469 0.113606 0.750000 Rh\n0.886394 0.856863 0.750000 Rh\n0.856863 0.970469 0.250000 Rh\n0.924876 0.461142 0.250000 Rh\n0.075124 0.538858 0.750000 Rh\n0.461142 0.536267 0.750000 Rh\n0.536267 0.075124 0.250000 Rh\n0.728670 0.771945 0.250000 Rh\n0.956725 0.728670 0.750000 Rh\n0.771945 0.043275 0.750000 Rh\n0.228055 0.956725 0.250000 Rh\n0.043275 0.271330 0.250000 Rh\n0.271330 0.228055 0.750000 Rh\n0.585577 0.738809 0.750000 Rh\n0.538858 0.463733 0.250000 Rh\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Rh"
],
"chemical_system": "Dy-Rh-Si",
"density": 9.209747951889637,
"density_atomic": 0.06556838012438322,
"volume": 823.5676998205843,
"volume_molar": 9.18451965501664,
"formula_full": "Dy6 Si18 Rh30",
"formula_reduced": "DySi3Rh5",
"formula_anonymous": "AB3C5",
"energy": -398.15351827,
"energy_per_atom": -7.373213301296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.15351827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.137365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.780000Z",
"spacegroup": 176
},
{
"id": "mp-19986",
"created_at": "2022-09-04T14:42:44.711566Z",
"structure_string": "Dy4 Ge4 Ru4\n1.0\n4.434612 0.000000 0.000000\n0.000000 7.052622 0.000000\n0.000000 0.000000 7.252422\nDy Ge Ru\n4 4 4\ndirect\n0.250000 0.985563 0.808252 Dy\n0.750000 0.014437 0.191748 Dy\n0.250000 0.485563 0.691748 Dy\n0.750000 0.514437 0.308252 Dy\n0.250000 0.297470 0.106260 Ge\n0.750000 0.702530 0.893740 Ge\n0.250000 0.797470 0.393740 Ge\n0.750000 0.202530 0.606260 Ge\n0.750000 0.845014 0.564125 Ru\n0.250000 0.154986 0.435875 Ru\n0.750000 0.345014 0.935875 Ru\n0.250000 0.654986 0.064125 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"Ru"
],
"chemical_system": "Dy-Ge-Ru",
"density": 9.845333078560667,
"density_atomic": 0.05290441835340932,
"volume": 226.8241552121078,
"volume_molar": 11.383058253795005,
"formula_full": "Dy4 Ge4 Ru4",
"formula_reduced": "DyGeRu",
"formula_anonymous": "ABC",
"energy": -82.67117733,
"energy_per_atom": -6.8892647775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.67117733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.467000Z",
"spacegroup": 62
},
{
"id": "mp-1197551",
"created_at": "2022-09-04T14:42:48.119761Z",
"structure_string": "Te8 N8 Cl2 O2 F40\n1.0\n13.126276 0.000000 0.000000\n0.000000 13.126276 0.000000\n0.000000 0.000000 6.638653\nTe N Cl O F\n8 8 2 2 40\ndirect\n0.682758 0.969000 0.987047 Te\n0.182758 0.531000 0.512953 Te\n0.317242 0.031000 0.987047 Te\n0.817242 0.469000 0.512953 Te\n0.031000 0.682758 0.012953 Te\n0.469000 0.182758 0.487047 Te\n0.969000 0.317242 0.012953 Te\n0.531000 0.817242 0.487047 Te\n0.890894 0.112899 0.502816 N\n0.390894 0.387101 0.997184 N\n0.109106 0.887101 0.502816 N\n0.609106 0.612899 0.997184 N\n0.887101 0.890894 0.497184 N\n0.612899 0.390894 0.002816 N\n0.112899 0.109106 0.497184 N\n0.387101 0.609106 0.002816 N\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.776514 0.011242 0.188896 F\n0.276514 0.488758 0.311104 F\n0.223486 0.988758 0.188896 F\n0.723486 0.511242 0.311104 F\n0.988758 0.776514 0.811104 F\n0.511242 0.276514 0.688896 F\n0.011242 0.223486 0.811104 F\n0.488758 0.723486 0.688896 F\n0.583791 0.915084 0.736663 F\n0.083791 0.584916 0.763337 F\n0.416209 0.084916 0.736663 F\n0.916209 0.415084 0.763337 F\n0.084916 0.583791 0.263337 F\n0.415084 0.083791 0.236663 F\n0.915084 0.416209 0.263337 F\n0.584916 0.916209 0.236663 F\n0.630862 0.108126 0.967583 F\n0.130862 0.391874 0.532417 F\n0.369138 0.891874 0.967583 F\n0.869138 0.608126 0.532417 F\n0.891874 0.630862 0.032417 F\n0.608126 0.130862 0.467583 F\n0.108126 0.369138 0.032417 F\n0.391874 0.869138 0.467583 F\n0.742343 0.834027 0.998412 F\n0.242343 0.665973 0.501588 F\n0.257657 0.165973 0.998412 F\n0.757657 0.334027 0.501588 F\n0.165973 0.742343 0.001588 F\n0.334027 0.242343 0.498412 F\n0.834027 0.257657 0.001588 F\n0.665973 0.757657 0.498412 F\n0.782409 0.002722 0.789130 F\n0.282409 0.497278 0.710870 F\n0.217591 0.997278 0.789130 F\n0.717591 0.502722 0.710870 F\n0.997278 0.782409 0.210870 F\n0.502722 0.282409 0.289130 F\n0.002722 0.217591 0.210870 F\n0.497278 0.717591 0.289130 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Te",
"N",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-N-O-Te",
"density": 2.897211041948009,
"density_atomic": 0.052455160248051635,
"volume": 1143.8340806942556,
"volume_molar": 11.480549733376675,
"formula_full": "Te8 N8 Cl2 O2 F40",
"formula_reduced": "Te4N4ClOF20",
"formula_anonymous": "ABC4D4E20",
"energy": -245.61458273,
"energy_per_atom": -4.093576378833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.53258273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1060032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.183000Z",
"spacegroup": 114
},
{
"id": "mp-1078832",
"created_at": "2022-09-04T14:42:50.014662Z",
"structure_string": "Zr3 Ga3 Ni3\n1.0\n3.429031 -5.939256 0.000000\n3.429031 5.939256 0.000000\n0.000000 0.000000 3.504141\nZr Ga Ni\n3 3 3\ndirect\n0.405679 0.000000 0.500000 Zr\n0.000000 0.405679 0.500000 Zr\n0.594321 0.594321 0.500000 Zr\n0.742367 0.000000 0.000000 Ga\n0.000000 0.742367 0.000000 Ga\n0.257633 0.257633 0.000000 Ga\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Zr",
"density": 7.66597772506586,
"density_atomic": 0.06305615488679454,
"volume": 142.72992091188885,
"volume_molar": 9.550440826611803,
"formula_full": "Zr3 Ga3 Ni3",
"formula_reduced": "ZrGaNi",
"formula_anonymous": "ABC",
"energy": -57.88983139,
"energy_per_atom": -6.432203487777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.88983139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0114392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.594000Z",
"spacegroup": 189
},
{
"id": "mp-1103614",
"created_at": "2022-09-04T14:42:52.527824Z",
"structure_string": "Ce2 In8 Pt1\n1.0\n4.733772 0.000000 0.000000\n0.000000 4.733772 0.000000\n0.000000 0.000000 12.213973\nCe In Pt\n2 8 1\ndirect\n0.000000 0.000000 0.693449 Ce\n0.000000 0.000000 0.306551 Ce\n0.500000 0.000000 0.875545 In\n0.000000 0.500000 0.875545 In\n0.500000 0.000000 0.124455 In\n0.000000 0.500000 0.124455 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.692413 In\n0.500000 0.500000 0.307587 In\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"In",
"Pt"
],
"chemical_system": "Ce-In-Pt",
"density": 8.456616263922035,
"density_atomic": 0.04019028228334795,
"volume": 273.69800297614813,
"volume_molar": 14.984071815029663,
"formula_full": "Ce2 In8 Pt1",
"formula_reduced": "Ce2In8Pt",
"formula_anonymous": "AB2C8",
"energy": -44.72717757000001,
"energy_per_atom": -4.066107051818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.72717757000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0113641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.365000Z",
"spacegroup": 123
},
{
"id": "mp-1104755",
"created_at": "2022-09-04T14:42:51.815727Z",
"structure_string": "Cu4 Ni1 Ge2 S7\n1.0\n0.000000 -5.304305 0.000000\n-5.851554 2.652153 0.000000\n1.256421 0.000000 -8.252597\nCu Ni Ge S\n4 1 2 7\ndirect\n0.122012 0.282532 0.431533 Cu\n0.839479 0.717468 0.568467 Cu\n0.705315 0.420341 0.139098 Cu\n0.284974 0.579659 0.860902 Cu\n0.000200 0.000000 0.000000 Ni\n0.432004 0.850395 0.278822 Ge\n0.581609 0.149605 0.721178 Ge\n0.248446 0.000000 0.500000 S\n0.821640 0.137723 0.207987 S\n0.683917 0.862277 0.792013 S\n0.520917 0.562080 0.354191 S\n0.958837 0.437920 0.645809 S\n0.096654 0.717657 0.073279 S\n0.378998 0.282343 0.926721 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cu",
"Ni",
"Ge",
"S"
],
"chemical_system": "Cu-Ge-Ni-S",
"density": 4.425200242718585,
"density_atomic": 0.05465598085658219,
"volume": 256.14763070003505,
"volume_molar": 11.018264910115061,
"formula_full": "Cu4 Ni1 Ge2 S7",
"formula_reduced": "Cu4NiGe2S7",
"formula_anonymous": "AB2C4D7",
"energy": -68.32485698,
"energy_per_atom": -4.880346927142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.80385698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6350316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.351000Z",
"spacegroup": 5
},
{
"id": "mp-648893",
"created_at": "2022-09-04T14:42:43.384488Z",
"structure_string": "Na32 V16 O56\n1.0\n2.920564 7.794832 0.000000\n-2.920564 7.794832 0.000000\n0.000000 2.905173 32.850662\nNa V O\n32 16 56\ndirect\n0.812860 0.187140 0.250000 Na\n0.435586 0.087098 0.103854 Na\n0.564414 0.912902 0.896146 Na\n0.961327 0.321612 0.977089 Na\n0.794757 0.190752 0.349879 Na\n0.038673 0.678388 0.022911 Na\n0.420438 0.963908 0.688724 Na\n0.326987 0.879113 0.372021 Na\n0.036092 0.579562 0.811276 Na\n0.087098 0.435586 0.603854 Na\n0.678388 0.038673 0.522911 Na\n0.321612 0.961327 0.477089 Na\n0.161189 0.702775 0.439314 Na\n0.297225 0.838811 0.060686 Na\n0.120887 0.673013 0.127979 Na\n0.673013 0.120887 0.627979 Na\n0.833933 0.405657 0.768972 Na\n0.702775 0.161189 0.939314 Na\n0.809248 0.205243 0.150121 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.166067 0.594343 0.231028 Na\n0.963908 0.420438 0.188724 Na\n0.205243 0.809248 0.650121 Na\n0.594343 0.166067 0.731028 Na\n0.190752 0.794757 0.849879 Na\n0.912902 0.564414 0.396146 Na\n0.579562 0.036092 0.311276 Na\n0.405657 0.833933 0.268972 Na\n0.838811 0.297225 0.560686 Na\n0.879113 0.326987 0.872021 Na\n0.187140 0.812860 0.750000 Na\n0.755224 0.346591 0.446050 V\n0.203924 0.609340 0.323355 V\n0.051939 0.556860 0.695768 V\n0.609340 0.203924 0.823355 V\n0.554919 0.103398 0.429397 V\n0.390660 0.796076 0.176645 V\n0.346591 0.755224 0.946050 V\n0.796076 0.390660 0.676645 V\n0.556860 0.051939 0.195768 V\n0.948061 0.443140 0.304232 V\n0.445081 0.896602 0.570603 V\n0.896602 0.445081 0.070603 V\n0.244776 0.653409 0.553950 V\n0.103398 0.554919 0.929397 V\n0.653409 0.244776 0.053950 V\n0.443140 0.948061 0.804232 V\n0.752516 0.666612 0.562574 O\n0.821248 0.310601 0.049225 O\n0.962691 0.220881 0.406270 O\n0.838917 0.929638 0.190291 O\n0.518513 0.570120 0.702022 O\n0.070362 0.161083 0.309709 O\n0.161083 0.070362 0.809709 O\n0.095488 0.466208 0.745539 O\n0.669408 0.666271 0.329743 O\n0.848935 0.571668 0.670516 O\n0.333729 0.330592 0.170257 O\n0.855697 0.985413 0.791687 O\n0.037309 0.779119 0.593730 O\n0.295039 0.802610 0.131716 O\n0.247484 0.333388 0.437426 O\n0.178752 0.689399 0.950775 O\n0.904512 0.533792 0.254461 O\n0.779119 0.037309 0.093730 O\n0.698611 0.112250 0.010544 O\n0.333388 0.247484 0.937426 O\n0.666612 0.752516 0.062574 O\n0.466208 0.095488 0.245539 O\n0.929638 0.838917 0.690291 O\n0.971625 0.358560 0.120453 O\n0.310601 0.821248 0.549225 O\n0.533792 0.904512 0.754461 O\n0.197390 0.704961 0.368284 O\n0.985413 0.855697 0.291687 O\n0.028375 0.641440 0.879547 O\n0.666271 0.669408 0.829743 O\n0.570120 0.518513 0.202022 O\n0.704961 0.197390 0.868284 O\n0.330592 0.333729 0.670257 O\n0.429880 0.481487 0.797978 O\n0.571668 0.848935 0.170516 O\n0.641440 0.028375 0.379547 O\n0.301389 0.887750 0.989456 O\n0.314081 0.157533 0.542394 O\n0.481487 0.429880 0.297978 O\n0.689399 0.178752 0.450775 O\n0.887750 0.301389 0.489456 O\n0.014587 0.144303 0.708313 O\n0.513785 0.347916 0.563480 O\n0.486215 0.652084 0.436520 O\n0.842467 0.685919 0.957606 O\n0.144303 0.014587 0.208313 O\n0.685919 0.842467 0.457606 O\n0.358560 0.971625 0.620453 O\n0.428332 0.151065 0.829484 O\n0.112250 0.698611 0.510544 O\n0.157533 0.314081 0.042394 O\n0.151065 0.428332 0.329484 O\n0.220881 0.962691 0.906270 O\n0.802610 0.295039 0.631716 O\n0.347916 0.513785 0.063480 O\n0.652084 0.486215 0.936520 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 2.716331353092421,
"density_atomic": 0.06953216159640695,
"volume": 1495.710727413574,
"volume_molar": 8.660942823775512,
"formula_full": "Na32 V16 O56",
"formula_reduced": "Na4V2O7",
"formula_anonymous": "A2B4C7",
"energy": -706.3056801500001,
"energy_per_atom": -6.791400770673078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -640.63368015,
"band_gap": 2.9002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.907000Z",
"spacegroup": 15
},
{
"id": "mp-647218",
"created_at": "2022-09-04T14:42:49.090779Z",
"structure_string": "Re8 P8 O44\n1.0\n6.400494 0.000000 0.000000\n0.000000 7.925307 0.000000\n0.000000 0.000000 15.493324\nRe P O\n8 8 44\ndirect\n0.250000 0.257758 0.470263 Re\n0.750000 0.051554 0.213553 Re\n0.250000 0.242242 0.970263 Re\n0.750000 0.757758 0.029737 Re\n0.250000 0.948446 0.786447 Re\n0.250000 0.551554 0.286447 Re\n0.750000 0.448446 0.713553 Re\n0.750000 0.742242 0.529737 Re\n0.750000 0.876890 0.738941 P\n0.750000 0.141063 0.433377 P\n0.250000 0.376890 0.761059 P\n0.750000 0.358938 0.933377 P\n0.750000 0.623110 0.238941 P\n0.250000 0.641062 0.066623 P\n0.250000 0.123110 0.261059 P\n0.250000 0.858938 0.566623 P\n0.750000 0.542276 0.965231 O\n0.750000 0.933949 0.109427 O\n0.250000 0.385389 0.559318 O\n0.250000 0.433949 0.390573 O\n0.750000 0.957724 0.465231 O\n0.939349 0.240061 0.467504 O\n0.939349 0.259939 0.967504 O\n0.250000 0.861259 0.665940 O\n0.750000 0.885389 0.940682 O\n0.250000 0.392474 0.860577 O\n0.559115 0.527651 0.277556 O\n0.750000 0.691188 0.768322 O\n0.750000 0.253013 0.666965 O\n0.250000 0.308812 0.231678 O\n0.059115 0.472349 0.722444 O\n0.940885 0.972349 0.777556 O\n0.060651 0.759939 0.532496 O\n0.750000 0.361259 0.834060 O\n0.750000 0.614611 0.440682 O\n0.440885 0.027651 0.222444 O\n0.440885 0.472349 0.722444 O\n0.059115 0.027651 0.222444 O\n0.250000 0.114611 0.059318 O\n0.750000 0.808812 0.268322 O\n0.250000 0.746987 0.333035 O\n0.560651 0.259939 0.967504 O\n0.750000 0.892474 0.639423 O\n0.250000 0.042276 0.534769 O\n0.940885 0.527651 0.277556 O\n0.750000 0.607526 0.139423 O\n0.439349 0.740061 0.032496 O\n0.250000 0.638741 0.165940 O\n0.250000 0.107526 0.360577 O\n0.060651 0.740061 0.032496 O\n0.750000 0.138741 0.334060 O\n0.250000 0.457724 0.034769 O\n0.250000 0.066051 0.890573 O\n0.250000 0.753013 0.833035 O\n0.560651 0.240061 0.467504 O\n0.750000 0.566051 0.609427 O\n0.750000 0.246987 0.166965 O\n0.439349 0.759939 0.532496 O\n0.250000 0.191188 0.731678 O\n0.559115 0.972349 0.777556 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Re",
"P",
"O"
],
"chemical_system": "O-P-Re",
"density": 5.158427715369449,
"density_atomic": 0.07634437748791396,
"volume": 785.9124925014755,
"volume_molar": 7.888126091477217,
"formula_full": "Re8 P8 O44",
"formula_reduced": "Re2P2O11",
"formula_anonymous": "A2B2C11",
"energy": -498.91315032000006,
"energy_per_atom": -8.315219172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.68515032,
"band_gap": 0.4289999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.406000Z",
"spacegroup": 62
},
{
"id": "mp-707883",
"created_at": "2022-09-04T14:42:51.852347Z",
"structure_string": "Cs4 B24 H32 O28\n1.0\n7.387215 0.000000 0.000000\n0.000000 8.605864 0.000000\n0.000000 1.394027 13.238602\nCs B H O\n4 24 32 28\ndirect\n0.710945 0.550246 0.304867 Cs\n0.210945 0.449754 0.195133 Cs\n0.289055 0.449754 0.695133 Cs\n0.789055 0.550246 0.804867 Cs\n0.548750 0.069271 0.377446 B\n0.048750 0.930729 0.122554 B\n0.451250 0.930729 0.622554 B\n0.951250 0.069271 0.877446 B\n0.477102 0.197718 0.467668 B\n0.977102 0.802282 0.032332 B\n0.522898 0.802282 0.532332 B\n0.022898 0.197718 0.967668 B\n0.694079 0.108175 0.479864 B\n0.194079 0.891825 0.020136 B\n0.305921 0.891825 0.520136 B\n0.805921 0.108175 0.979864 B\n0.674949 0.912636 0.443560 B\n0.174949 0.087364 0.056440 B\n0.325051 0.087364 0.556440 B\n0.825051 0.912636 0.943560 B\n0.443498 0.880826 0.408873 B\n0.943498 0.119174 0.091127 B\n0.556502 0.119174 0.591127 B\n0.056502 0.880826 0.908873 B\n0.322125 0.058560 0.424988 B\n0.822125 0.941440 0.075012 B\n0.677875 0.941440 0.575012 B\n0.177875 0.058560 0.924988 B\n0.840387 0.381804 0.554335 H\n0.340387 0.618196 0.945665 H\n0.159613 0.618196 0.445665 H\n0.659613 0.381804 0.054335 H\n0.912628 0.554764 0.532131 H\n0.412628 0.445236 0.967869 H\n0.087372 0.445236 0.467869 H\n0.587372 0.554764 0.032131 H\n0.475074 0.136157 0.230861 H\n0.975074 0.863843 0.269139 H\n0.524926 0.863843 0.769139 H\n0.024926 0.136157 0.730861 H\n0.342624 0.405672 0.434563 H\n0.842624 0.594328 0.065437 H\n0.657376 0.594328 0.565437 H\n0.157376 0.405672 0.934563 H\n0.950637 0.166819 0.424050 H\n0.450637 0.833181 0.075950 H\n0.049363 0.833181 0.575950 H\n0.549363 0.166819 0.924050 H\n0.937970 0.843073 0.436394 H\n0.437970 0.156927 0.063606 H\n0.062030 0.156927 0.563606 H\n0.562030 0.843073 0.936394 H\n0.292269 0.817757 0.292060 H\n0.792269 0.182243 0.207940 H\n0.707731 0.182243 0.707940 H\n0.207731 0.817757 0.792060 H\n0.137157 0.051277 0.310776 H\n0.637157 0.948723 0.189224 H\n0.862843 0.948723 0.689224 H\n0.362843 0.051277 0.810776 H\n0.874475 0.476727 0.586232 O\n0.374475 0.523273 0.913768 O\n0.125525 0.523273 0.413768 O\n0.625525 0.476727 0.086232 O\n0.586039 0.122927 0.271869 O\n0.086039 0.877073 0.228131 O\n0.413961 0.877073 0.728131 O\n0.913961 0.122927 0.771869 O\n0.465239 0.362353 0.438388 O\n0.965239 0.637647 0.061612 O\n0.534761 0.637647 0.561612 O\n0.034761 0.362353 0.938388 O\n0.859236 0.202077 0.471518 O\n0.359236 0.797923 0.028482 O\n0.140764 0.797923 0.528482 O\n0.640764 0.202077 0.971518 O\n0.825718 0.837395 0.396936 O\n0.325718 0.162605 0.103064 O\n0.174282 0.162605 0.603064 O\n0.674282 0.837395 0.896936 O\n0.398467 0.780097 0.332601 O\n0.898467 0.219903 0.167399 O\n0.601533 0.219903 0.667399 O\n0.101533 0.780097 0.832601 O\n0.166336 0.116499 0.365253 O\n0.666336 0.883501 0.134747 O\n0.833664 0.883501 0.634747 O\n0.333664 0.116499 0.865253 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Cs",
"B",
"H",
"O"
],
"chemical_system": "B-Cs-H-O",
"density": 2.5083474164954396,
"density_atomic": 0.10455994078383239,
"volume": 841.6225118368375,
"volume_molar": 5.759510492120684,
"formula_full": "Cs4 B24 H32 O28",
"formula_reduced": "CsB6H8O7",
"formula_anonymous": "AB6C7D8",
"energy": -530.94122001,
"energy_per_atom": -6.033422954659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.70522001,
"band_gap": 2.0083,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.998000Z",
"spacegroup": 14
}
]
}