HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10169",
"results": [
{
"id": "mp-1102233",
"created_at": "2022-09-04T14:41:12.554651Z",
"structure_string": "Tb4 Tc8\n1.0\n2.695244 -4.668299 0.000000\n2.695244 4.668299 0.000000\n0.000000 0.000000 8.930582\nTb Tc\n4 8\ndirect\n0.333333 0.666667 0.436680 Tb\n0.666667 0.333333 0.563320 Tb\n0.666667 0.333333 0.936680 Tb\n0.333333 0.666667 0.063320 Tb\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.828801 0.171199 0.250000 Tc\n0.828801 0.657602 0.250000 Tc\n0.342398 0.171199 0.250000 Tc\n0.171199 0.828801 0.750000 Tc\n0.171199 0.342398 0.750000 Tc\n0.657602 0.828801 0.750000 Tc\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tb",
"Tc"
],
"chemical_system": "Tb-Tc",
"density": 10.490099259565733,
"density_atomic": 0.05339673907426546,
"volume": 224.7328246638828,
"volume_molar": 11.278105862652515,
"formula_full": "Tb4 Tc8",
"formula_reduced": "TbTc2",
"formula_anonymous": "AB2",
"energy": -103.32848757,
"energy_per_atom": -8.6107072975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.32848757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.509000Z",
"spacegroup": 194
},
{
"id": "mp-19243",
"created_at": "2022-09-04T14:41:12.350514Z",
"structure_string": "V2 Sb4 O10\n1.0\n2.575901 9.082088 0.000000\n-2.575901 9.082088 0.000000\n0.000000 0.463314 5.565340\nV Sb O\n2 4 10\ndirect\n0.370920 0.629080 0.250000 V\n0.629080 0.370920 0.750000 V\n0.868214 0.455064 0.344947 Sb\n0.544936 0.131786 0.155053 Sb\n0.131786 0.544936 0.655053 Sb\n0.455064 0.868214 0.844947 Sb\n0.611786 0.801063 0.149389 O\n0.198937 0.388214 0.350611 O\n0.388214 0.198937 0.850611 O\n0.801063 0.611786 0.649389 O\n0.570769 0.571134 0.478438 O\n0.428866 0.429231 0.021562 O\n0.946857 0.053143 0.750000 O\n0.053143 0.946857 0.250000 O\n0.571134 0.570769 0.978438 O\n0.429231 0.428866 0.521562 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"Sb",
"O"
],
"chemical_system": "O-Sb-V",
"density": 4.775800930565057,
"density_atomic": 0.061444556244370556,
"volume": 260.39735621763714,
"volume_molar": 9.80093457921545,
"formula_full": "V2 Sb4 O10",
"formula_reduced": "VSb2O5",
"formula_anonymous": "AB2C5",
"energy": -116.50486415,
"energy_per_atom": -7.281554009375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.23486415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0049119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.586000Z",
"spacegroup": 15
},
{
"id": "mp-21813",
"created_at": "2022-09-04T14:41:12.387567Z",
"structure_string": "U8 Nb12 Ge16\n1.0\n7.021011 0.000000 0.000000\n0.000000 7.207143 0.000000\n0.000000 0.000000 13.535001\nU Nb Ge\n8 12 16\ndirect\n0.493210 0.330250 0.409187 U\n0.993210 0.169750 0.090813 U\n0.006790 0.830250 0.590813 U\n0.506790 0.669750 0.909187 U\n0.506790 0.669750 0.590813 U\n0.006790 0.830250 0.909187 U\n0.993210 0.169750 0.409187 U\n0.493210 0.330250 0.090813 U\n0.831793 0.504474 0.250000 Nb\n0.331793 0.995526 0.250000 Nb\n0.668207 0.004474 0.750000 Nb\n0.168207 0.495526 0.750000 Nb\n0.160627 0.667198 0.125204 Nb\n0.339373 0.167198 0.874796 Nb\n0.339373 0.167198 0.625204 Nb\n0.839373 0.332802 0.874796 Nb\n0.160627 0.667198 0.374796 Nb\n0.660627 0.832802 0.125204 Nb\n0.839373 0.332802 0.625204 Nb\n0.660627 0.832802 0.374796 Nb\n0.808101 0.640291 0.750000 Ge\n0.308101 0.859709 0.750000 Ge\n0.691899 0.140291 0.250000 Ge\n0.191899 0.359709 0.250000 Ge\n0.039424 0.124498 0.750000 Ge\n0.539424 0.375502 0.750000 Ge\n0.460576 0.624498 0.250000 Ge\n0.960576 0.875502 0.250000 Ge\n0.173143 0.457167 0.543150 Ge\n0.673143 0.042833 0.956850 Ge\n0.673143 0.042833 0.543150 Ge\n0.173143 0.457167 0.956850 Ge\n0.826857 0.542833 0.456850 Ge\n0.826857 0.542833 0.043150 Ge\n0.326857 0.957167 0.043150 Ge\n0.326857 0.957167 0.456850 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"U",
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb-U",
"density": 10.137813792446574,
"density_atomic": 0.05256315390407,
"volume": 684.8904094625208,
"volume_molar": 11.456962363770378,
"formula_full": "U8 Nb12 Ge16",
"formula_reduced": "U2Nb3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -301.23073018,
"energy_per_atom": -8.367520282777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.23073018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9355177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.121000Z",
"spacegroup": 62
},
{
"id": "mp-26389",
"created_at": "2022-09-04T14:48:17.425874Z",
"structure_string": "Li4 Nb8 P12 O48\n1.0\n8.979657 0.000000 0.000000\n0.000000 8.866143 0.000000\n0.000000 8.677325 12.390561\nLi Nb P O\n4 8 12 48\ndirect\n0.775182 0.969229 0.323416 Li\n0.224818 0.030771 0.676584 Li\n0.275182 0.030771 0.176584 Li\n0.724818 0.969229 0.823416 Li\n0.970579 0.370091 0.380274 Nb\n0.456911 0.857438 0.387389 Nb\n0.956911 0.142562 0.112611 Nb\n0.029421 0.629909 0.619726 Nb\n0.529421 0.370091 0.880274 Nb\n0.543089 0.142562 0.612611 Nb\n0.043089 0.857438 0.887389 Nb\n0.470579 0.629909 0.119726 Nb\n0.398871 0.032235 0.855425 P\n0.880605 0.245989 0.853571 P\n0.749606 0.543693 0.491259 P\n0.249606 0.456307 0.008741 P\n0.898871 0.967765 0.644575 P\n0.601129 0.967765 0.144575 P\n0.619395 0.245989 0.353571 P\n0.250394 0.456307 0.508741 P\n0.101129 0.032235 0.355425 P\n0.750394 0.543693 0.991259 P\n0.380605 0.754011 0.646429 P\n0.119395 0.754011 0.146429 P\n0.480019 0.940926 0.226834 O\n0.331440 0.485148 0.087599 O\n0.977942 0.411619 0.770640 O\n0.142359 0.445202 0.434045 O\n0.104286 0.202262 0.358213 O\n0.831440 0.514852 0.412401 O\n0.832408 0.730958 0.922203 O\n0.745307 0.996458 0.680247 O\n0.895714 0.797738 0.641787 O\n0.861572 0.386037 0.061562 O\n0.557231 0.142527 0.034440 O\n0.980019 0.059074 0.273166 O\n0.522058 0.411619 0.270640 O\n0.254693 0.003542 0.319753 O\n0.926144 0.185027 0.967559 O\n0.642359 0.554798 0.065955 O\n0.638428 0.386037 0.561562 O\n0.787289 0.293706 0.333388 O\n0.168560 0.485148 0.587599 O\n0.019981 0.940926 0.726834 O\n0.442769 0.857473 0.965560 O\n0.477942 0.588381 0.729360 O\n0.942769 0.142527 0.534440 O\n0.904902 0.084494 0.842357 O\n0.073856 0.814973 0.032441 O\n0.357641 0.445202 0.934045 O\n0.138428 0.613963 0.938438 O\n0.287289 0.706294 0.166612 O\n0.167592 0.269042 0.077797 O\n0.519981 0.059074 0.773166 O\n0.667592 0.730958 0.422203 O\n0.245307 0.003542 0.819753 O\n0.712711 0.293706 0.833388 O\n0.604286 0.797738 0.141787 O\n0.395714 0.202262 0.858213 O\n0.095098 0.915506 0.157643 O\n0.057231 0.857473 0.465560 O\n0.332408 0.269042 0.577797 O\n0.573856 0.185027 0.467559 O\n0.595098 0.084494 0.342357 O\n0.361572 0.613963 0.438438 O\n0.404902 0.915506 0.657643 O\n0.022058 0.588381 0.229360 O\n0.212711 0.706294 0.666612 O\n0.754693 0.996458 0.180247 O\n0.426144 0.814973 0.532441 O\n0.668560 0.514852 0.912401 O\n0.857641 0.554798 0.565955 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.2162488720363775,
"density_atomic": 0.07298725771865722,
"volume": 986.4735605978954,
"volume_molar": 8.250948108248494,
"formula_full": "Li4 Nb8 P12 O48",
"formula_reduced": "LiNb2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -590.93288346,
"energy_per_atom": -8.207401159166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.95688346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0050672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.681000Z",
"spacegroup": 14
},
{
"id": "mp-979924",
"created_at": "2022-09-04T14:48:05.945023Z",
"structure_string": "Dy3 Y1\n1.0\n-2.512821 2.512821 5.041203\n2.512821 -2.512821 5.041203\n2.512821 2.512821 -5.041203\nDy Y\n3 1\ndirect\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Y\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Dy",
"Y"
],
"chemical_system": "Dy-Y",
"density": 7.51727077935001,
"density_atomic": 0.03141540827868075,
"volume": 127.32605492555372,
"volume_molar": 19.1693856294294,
"formula_full": "Dy3 Y1",
"formula_reduced": "Dy3Y",
"formula_anonymous": "AB3",
"energy": -20.18586957,
"energy_per_atom": -5.0464673925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.18586957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.833000Z",
"spacegroup": 139
},
{
"id": "mp-704669",
"created_at": "2022-09-04T14:48:05.991459Z",
"structure_string": "Ba2 Yb4 Mo8 O32\n1.0\n6.399683 2.640373 0.000000\n-6.399683 2.640373 0.000000\n0.000000 0.569242 19.826984\nBa Yb Mo O\n2 4 8 32\ndirect\n0.967015 0.032985 0.750000 Ba\n0.032985 0.967015 0.250000 Ba\n0.152060 0.855849 0.030441 Yb\n0.847940 0.144151 0.969559 Yb\n0.855849 0.152060 0.530441 Yb\n0.144151 0.847940 0.469559 Yb\n0.256656 0.739223 0.854241 Mo\n0.739223 0.256656 0.354241 Mo\n0.428787 0.546107 0.089357 Mo\n0.546107 0.428787 0.589357 Mo\n0.571213 0.453893 0.910643 Mo\n0.743344 0.260777 0.145759 Mo\n0.260777 0.743344 0.645759 Mo\n0.453893 0.571213 0.410643 Mo\n0.775776 0.678452 0.398184 O\n0.389602 0.088039 0.366499 O\n0.169781 0.507998 0.046088 O\n0.507998 0.169781 0.546088 O\n0.541617 0.709406 0.169159 O\n0.097431 0.488049 0.710310 O\n0.269124 0.998432 0.672676 O\n0.264926 0.231721 0.964828 O\n0.911961 0.610398 0.133501 O\n0.902569 0.511951 0.289690 O\n0.458383 0.290594 0.830841 O\n0.511951 0.902569 0.789690 O\n0.709406 0.541617 0.669159 O\n0.290594 0.458383 0.330841 O\n0.488049 0.097431 0.210310 O\n0.001568 0.730876 0.827324 O\n0.224224 0.321548 0.601816 O\n0.231721 0.264926 0.464828 O\n0.998432 0.269124 0.172676 O\n0.830219 0.492002 0.953912 O\n0.768279 0.735074 0.535172 O\n0.321548 0.224224 0.101816 O\n0.088039 0.389602 0.866499 O\n0.492002 0.830219 0.453912 O\n0.407699 0.931052 0.931978 O\n0.735074 0.768279 0.035172 O\n0.068948 0.592301 0.568022 O\n0.610398 0.911961 0.633501 O\n0.592301 0.068948 0.068022 O\n0.678452 0.775776 0.898184 O\n0.931052 0.407699 0.431978 O\n0.730876 0.001568 0.327324 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ba",
"Yb",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O-Yb",
"density": 5.566847429809503,
"density_atomic": 0.06865108959232909,
"volume": 670.0549149789449,
"volume_molar": 8.772097858550085,
"formula_full": "Ba2 Yb4 Mo8 O32",
"formula_reduced": "BaYb2(MoO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -364.35724665,
"energy_per_atom": -7.920809709782608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.75724665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.829000Z",
"spacegroup": 15
},
{
"id": "mp-1196965",
"created_at": "2022-09-04T14:48:06.059637Z",
"structure_string": "Dy12 Re5 C15\n1.0\n5.368323 -9.298207 0.000000\n5.368323 9.298207 0.000000\n0.000000 0.000000 5.104195\nDy Re C\n12 5 15\ndirect\n0.729902 0.185687 0.000000 Dy\n0.814313 0.544215 0.000000 Dy\n0.455785 0.270098 0.000000 Dy\n0.185687 0.729902 0.000000 Dy\n0.544215 0.814313 0.000000 Dy\n0.270098 0.455785 0.000000 Dy\n0.573731 0.573731 0.500000 Dy\n0.426269 0.000000 0.500000 Dy\n0.000000 0.426269 0.500000 Dy\n0.205324 0.205324 0.500000 Dy\n0.794676 0.000000 0.500000 Dy\n0.000000 0.794676 0.500000 Dy\n0.848259 0.848259 0.000000 Re\n0.151741 0.000000 0.000000 Re\n0.000000 0.151741 0.000000 Re\n0.666667 0.333333 0.500000 Re\n0.333333 0.666667 0.500000 Re\n0.721771 0.189451 0.500000 C\n0.810549 0.532320 0.500000 C\n0.467680 0.278229 0.500000 C\n0.189451 0.721771 0.500000 C\n0.532320 0.810549 0.500000 C\n0.278229 0.467680 0.500000 C\n0.666970 0.666970 0.000000 C\n0.333030 0.000000 0.000000 C\n0.000000 0.333030 0.000000 C\n0.540699 0.540699 0.000000 C\n0.459301 0.000000 0.000000 C\n0.000000 0.459301 0.000000 C\n0.215689 0.215689 0.000000 C\n0.784311 0.000000 0.000000 C\n0.000000 0.784311 0.000000 C\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Dy",
"Re",
"C"
],
"chemical_system": "C-Dy-Re",
"density": 9.975738620186213,
"density_atomic": 0.06279931058462909,
"volume": 509.55973404957086,
"volume_molar": 9.589501387733376,
"formula_full": "Dy12 Re5 C15",
"formula_reduced": "Dy12(ReC3)5",
"formula_anonymous": "A5B12C15",
"energy": -267.54719751,
"energy_per_atom": -8.3608499221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.54719751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.856000Z",
"spacegroup": 189
},
{
"id": "mp-541751",
"created_at": "2022-09-04T14:48:05.796397Z",
"structure_string": "Ni8 Bi24 I6\n1.0\n2.042852 -8.046668 0.000000\n2.042852 8.046668 0.000000\n0.000000 0.000000 34.930536\nNi Bi I\n8 24 6\ndirect\n0.515298 0.484702 0.853698 Ni\n0.484702 0.515298 0.146302 Ni\n0.484702 0.515298 0.353698 Ni\n0.515298 0.484702 0.646302 Ni\n0.937284 0.062716 0.879205 Ni\n0.062716 0.937284 0.120795 Ni\n0.062716 0.937284 0.379205 Ni\n0.937284 0.062716 0.620795 Ni\n0.984219 0.015781 0.802368 Bi\n0.015781 0.984219 0.197632 Bi\n0.015781 0.984219 0.302368 Bi\n0.984219 0.015781 0.697632 Bi\n0.339175 0.660825 0.853072 Bi\n0.660825 0.339175 0.146928 Bi\n0.660825 0.339175 0.353072 Bi\n0.339175 0.660825 0.646928 Bi\n0.111788 0.888212 0.880252 Bi\n0.888212 0.111788 0.119748 Bi\n0.888212 0.111788 0.380252 Bi\n0.111788 0.888212 0.619748 Bi\n0.467821 0.532179 0.930975 Bi\n0.532179 0.467821 0.069025 Bi\n0.532179 0.467821 0.430975 Bi\n0.467821 0.532179 0.569025 Bi\n0.643273 0.356727 0.802454 Bi\n0.356727 0.643273 0.197546 Bi\n0.356727 0.643273 0.302454 Bi\n0.643273 0.356727 0.697546 Bi\n0.806692 0.193308 0.927758 Bi\n0.193308 0.806692 0.072242 Bi\n0.193308 0.806692 0.427758 Bi\n0.806692 0.193308 0.572242 Bi\n0.130462 0.869538 0.976437 I\n0.869538 0.130462 0.023563 I\n0.869538 0.130462 0.476437 I\n0.130462 0.869538 0.523563 I\n0.320398 0.679602 0.750000 I\n0.679602 0.320398 0.250000 I\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ni",
"Bi",
"I"
],
"chemical_system": "Bi-I-Ni",
"density": 9.03228974627513,
"density_atomic": 0.03308989309009464,
"volume": 1148.3869076438687,
"volume_molar": 18.199335802032884,
"formula_full": "Ni8 Bi24 I6",
"formula_reduced": "Ni4(Bi4I)3",
"formula_anonymous": "A3B4C12",
"energy": -155.96703313999998,
"energy_per_atom": -4.104395608947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.69303313999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.418000Z",
"spacegroup": 63
},
{
"id": "mp-762507",
"created_at": "2022-09-04T14:48:05.819617Z",
"structure_string": "Li4 Cr2 Ni2 O8\n1.0\n-2.914502 2.924179 4.141943\n2.914502 -2.924179 4.141943\n2.914502 2.924179 -4.141943\nLi Cr Ni O\n4 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.746635 0.762471 0.984164 O\n0.750863 0.232014 0.981151 O\n0.278306 0.762471 0.515836 O\n0.750863 0.769712 0.518849 O\n0.249137 0.230288 0.481151 O\n0.721694 0.237529 0.484164 O\n0.249137 0.767986 0.018849 O\n0.253365 0.237529 0.015836 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.435240767376399,
"density_atomic": 0.11331504139272608,
"volume": 141.19926007481538,
"volume_molar": 5.314511371114915,
"formula_full": "Li4 Cr2 Ni2 O8",
"formula_reduced": "Li2CrNiO4",
"formula_anonymous": "ABC2D4",
"energy": -109.41908766,
"energy_per_atom": -6.83869297875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.84308766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.940000Z",
"spacegroup": 74
},
{
"id": "mp-1219511",
"created_at": "2022-09-04T14:48:05.898456Z",
"structure_string": "Sb4 O16\n1.0\n-3.664909 3.695316 5.229185\n3.664909 -3.695316 5.229185\n3.664909 3.695316 -5.229185\nSb O\n4 16\ndirect\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.926735 0.675392 0.851364 O\n0.324028 0.075371 0.648636 O\n0.925666 0.675666 0.250000 O\n0.322383 0.072383 0.250000 O\n0.926735 0.075371 0.251343 O\n0.324028 0.675392 0.248657 O\n0.073265 0.324608 0.148636 O\n0.675972 0.924629 0.351364 O\n0.074334 0.324334 0.750000 O\n0.677617 0.927617 0.750000 O\n0.073265 0.924629 0.748657 O\n0.675972 0.324608 0.751343 O\n0.376528 0.626528 0.750000 O\n0.623472 0.373472 0.250000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 4.355589117867341,
"density_atomic": 0.07060268535334725,
"volume": 283.27534427204057,
"volume_molar": 8.52961998521844,
"formula_full": "Sb4 O16",
"formula_reduced": "SbO4",
"formula_anonymous": "AB4",
"energy": -110.40425858,
"energy_per_atom": -5.520212929,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.41225858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0081998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.902000Z",
"spacegroup": 74
},
{
"id": "mp-685514",
"created_at": "2022-09-04T14:48:05.782770Z",
"structure_string": "K14 Mo72 S88\n1.0\n7.912681 -0.000057 10.568535\n-0.035048 18.735920 49.393509\n-0.017485 -0.000056 24.696774\nK Mo S\n14 72 88\ndirect\n0.052581 -0.000001 0.052634 K\n0.052621 0.249981 0.052644 K\n0.449210 -0.000005 0.449252 K\n0.447244 0.250198 0.447011 K\n0.552618 0.250012 0.552581 K\n0.947753 0.000013 0.947118 K\n0.052651 0.750012 0.052575 K\n0.447779 0.499985 0.447162 K\n0.552577 0.499997 0.552633 K\n0.947255 0.249816 0.947774 K\n0.447035 0.749852 0.447799 K\n0.552665 0.749970 0.552656 K\n0.949200 0.500015 0.949214 K\n0.947036 0.750147 0.947211 K\n0.026567 0.045122 0.176974 Mo\n0.355977 0.037044 0.028346 Mo\n0.250048 0.083723 0.082561 Mo\n0.143084 0.037194 0.323390 Mo\n0.471691 0.044945 0.143731 Mo\n0.028144 0.294782 0.176790 Mo\n0.176896 0.167324 0.357475 Mo\n0.357325 0.287054 0.027287 Mo\n0.082519 0.208229 0.417281 Mo\n0.250214 0.333524 0.082780 Mo\n0.418267 0.207881 0.250051 Mo\n0.142084 0.287322 0.324412 Mo\n0.323319 0.167750 0.472169 Mo\n0.472391 0.294988 0.143598 Mo\n0.675415 0.081669 0.528759 Mo\n0.583033 0.041855 0.749879 Mo\n0.917200 0.041793 0.582869 Mo\n0.028642 0.544899 0.175647 Mo\n0.175440 0.418347 0.355407 Mo\n0.355410 0.536687 0.028675 Mo\n0.823658 0.082149 0.643495 Mo\n0.083036 0.458143 0.417292 Mo\n0.250235 0.583608 0.082722 Mo\n0.417194 0.458213 0.250030 Mo\n0.143604 0.537031 0.323669 Mo\n0.323666 0.417859 0.472066 Mo\n0.473797 0.545475 0.142194 Mo\n0.528150 0.205226 0.855897 Mo\n0.676926 0.332668 0.526773 Mo\n0.857311 0.212956 0.675497 Mo\n0.582521 0.291777 0.750173 Mo\n0.750221 0.166479 0.916862 Mo\n0.918265 0.292117 0.581577 Mo\n0.027326 0.795358 0.175722 Mo\n0.176630 0.668098 0.355984 Mo\n0.642081 0.212685 0.973692 Mo\n0.357499 0.787541 0.026662 Mo\n0.823338 0.332247 0.643157 Mo\n0.972393 0.205026 0.823514 Mo\n0.082856 0.708325 0.416869 Mo\n0.249975 0.834166 0.081634 Mo\n0.417214 0.708022 0.250350 Mo\n0.143593 0.787128 0.323702 Mo\n0.324299 0.667149 0.473569 Mo\n0.472289 0.794962 0.143298 Mo\n0.526546 0.454875 0.857475 Mo\n0.675599 0.582468 0.527399 Mo\n0.855989 0.462950 0.676521 Mo\n0.581642 0.542095 0.749946 Mo\n0.750023 0.416280 0.917464 Mo\n0.916786 0.541875 0.582823 Mo\n0.175607 0.917536 0.357262 Mo\n0.643097 0.462811 0.972130 Mo\n0.823488 0.582005 0.643670 Mo\n0.971683 0.455055 0.823512 Mo\n0.081638 0.957903 0.418321 Mo\n0.416786 0.958129 0.250308 Mo\n0.323518 0.917989 0.471701 Mo\n0.527353 0.704636 0.857151 Mo\n0.676643 0.831895 0.528378 Mo\n0.857484 0.712458 0.676839 Mo\n0.582852 0.791675 0.750164 Mo\n0.749983 0.665835 0.918288 Mo\n0.917207 0.791968 0.582461 Mo\n0.643600 0.712867 0.972219 Mo\n0.824322 0.832847 0.642161 Mo\n0.972275 0.705041 0.823135 Mo\n0.528614 0.955093 0.855256 Mo\n0.855438 0.963305 0.675402 Mo\n0.750210 0.916389 0.917175 Mo\n0.643598 0.962969 0.971787 Mo\n0.973801 0.954515 0.824119 Mo\n0.135829 0.000037 0.136265 S\n0.284575 0.151648 0.016271 S\n0.363706 0.000032 0.363876 S\n0.445358 0.173754 0.054718 S\n0.136178 0.249888 0.136393 S\n0.121412 0.067171 0.516552 S\n0.785148 0.099003 0.121066 S\n0.483403 0.165668 0.215694 S\n0.249683 0.098272 0.553654 S\n0.016204 0.165713 0.622107 S\n0.285140 0.401001 0.017073 S\n0.946819 0.075974 0.249642 S\n0.622382 0.182538 0.285150 S\n0.377417 0.067244 0.715133 S\n0.363793 0.250008 0.363853 S\n0.054716 0.173851 0.749985 S\n0.446815 0.424031 0.053530 S\n0.983857 0.084458 0.377536 S\n0.135133 0.500031 0.135112 S\n0.122394 0.317465 0.515290 S\n0.750132 0.152305 0.445526 S\n0.515975 0.084591 0.784575 S\n0.215085 0.151468 0.877734 S\n0.784589 0.348360 0.122842 S\n0.483865 0.415541 0.215362 S\n0.250130 0.347702 0.554730 S\n0.877657 0.182748 0.484035 S\n0.864132 -0.000046 0.863850 S\n0.015980 0.415413 0.622932 S\n0.554796 0.076078 0.945478 S\n0.284870 0.651406 0.016565 S\n0.945375 0.326253 0.249717 S\n0.636183 0.250116 0.635932 S\n0.621415 0.432831 0.285231 S\n0.377660 0.317260 0.715010 S\n0.364142 0.500048 0.363657 S\n0.054777 0.423927 0.749787 S\n0.715436 0.098446 0.983691 S\n0.445430 0.673782 0.054719 S\n0.983403 0.334338 0.378347 S\n0.136354 0.750104 0.135883 S\n0.122932 0.567214 0.515841 S\n0.749693 0.401732 0.446733 S\n0.516205 0.334293 0.784945 S\n0.215421 0.401553 0.877483 S\n0.785059 0.598372 0.122292 S\n0.483900 0.665655 0.215080 S\n0.249771 0.597607 0.554834 S\n0.877407 0.432761 0.484098 S\n0.863794 0.250006 0.863852 S\n0.016802 0.665998 0.621147 S\n0.554722 0.326157 0.945374 S\n0.285044 0.901626 0.015787 S\n0.945779 0.576113 0.250082 S\n0.635824 0.499957 0.636424 S\n0.622128 0.682725 0.285124 S\n0.378348 0.567030 0.715485 S\n0.363977 0.749986 0.363798 S\n0.053492 0.674283 0.749753 S\n0.715094 0.348533 0.983600 S\n0.445761 0.923884 0.054546 S\n0.984020 0.584518 0.377337 S\n0.122139 0.817264 0.516046 S\n0.749985 0.652361 0.445324 S\n0.515472 0.584396 0.784958 S\n0.215249 0.651501 0.877593 S\n0.784884 0.848592 0.122183 S\n0.484019 0.915476 0.215419 S\n0.249983 0.847633 0.554777 S\n0.877362 0.682777 0.484197 S\n0.863693 0.499973 0.863994 S\n0.015475 0.915605 0.622536 S\n0.554451 0.576181 0.945581 S\n0.945442 0.826210 0.249865 S\n0.636361 0.749884 0.636316 S\n0.622925 0.932785 0.284699 S\n0.377367 0.817215 0.715320 S\n0.054438 0.923816 0.750311 S\n0.715774 0.598847 0.983041 S\n0.983901 0.834337 0.377716 S\n0.749779 0.902390 0.445267 S\n0.516795 0.833999 0.785146 S\n0.215760 0.901148 0.878444 S\n0.878346 0.932972 0.483603 S\n0.863980 0.750008 0.863750 S\n0.553503 0.825713 0.946894 S\n0.635121 0.999968 0.635233 S\n0.715266 0.848494 0.983601 S\n",
"nsites": 174,
"nelements": 3,
"elements": [
"K",
"Mo",
"S"
],
"chemical_system": "K-Mo-S",
"density": 4.656439969939946,
"density_atomic": 0.0474785295913488,
"volume": 3664.8144223848294,
"volume_molar": 12.683924316597436,
"formula_full": "K14 Mo72 S88",
"formula_reduced": "K7(Mo9S11)4",
"formula_anonymous": "A7B36C44",
"energy": -1337.54499873,
"energy_per_atom": -7.687040222586208,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1293.28099873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0158749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.263000Z",
"spacegroup": 7
},
{
"id": "mp-772554",
"created_at": "2022-09-04T14:48:05.859670Z",
"structure_string": "Li4 Nb3 V5 O16\n1.0\n6.062467 0.004308 0.061465\n-3.027512 5.243630 -0.000318\n0.100986 0.057778 9.854693\nLi Nb V O\n4 3 5 16\ndirect\n0.332983 0.666513 0.898292 Li\n0.016838 0.008431 0.994609 Li\n0.018159 0.009084 0.494593 Li\n0.669125 0.334603 0.386735 Li\n0.660992 0.830545 0.214905 Nb\n0.821969 0.649009 0.713810 Nb\n0.822010 0.173068 0.713804 Nb\n0.169687 0.828460 0.213371 V\n0.321219 0.660619 0.485505 V\n0.169747 0.341186 0.213369 V\n0.345438 0.172737 0.710954 V\n0.658331 0.329182 0.993665 V\n0.155119 0.823443 0.599480 O\n0.036775 0.518387 0.334085 O\n0.346703 0.673355 0.100416 O\n0.993633 0.996779 0.312546 O\n0.994849 0.997475 0.810783 O\n0.155132 0.331714 0.599490 O\n0.481212 0.958964 0.341060 O\n0.481185 0.522249 0.341049 O\n0.327515 0.163726 0.102816 O\n0.672645 0.836336 0.601335 O\n0.526140 0.489013 0.844342 O\n0.526139 0.037178 0.844334 O\n0.671692 0.335848 0.586914 O\n0.830575 0.672078 0.102921 O\n0.963500 0.481803 0.849732 O\n0.830683 0.158517 0.102927 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.330365545734925,
"density_atomic": 0.08935424937111794,
"volume": 313.3594674799033,
"volume_molar": 6.739624363009358,
"formula_full": "Li4 Nb3 V5 O16",
"formula_reduced": "Li4Nb3V5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -236.1622428,
"energy_per_atom": -8.434365814285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.6702428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.056000Z",
"spacegroup": 8
}
]
}