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=formula_anonymous&page=11504",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=11502",
"results": [
{
"id": "mp-1209082",
"created_at": "2022-09-04T14:45:09.533984Z",
"structure_string": "Rb2 Y2 Se2 Cl4 O6\n1.0\n-6.675678 0.000000 0.000000\n-0.133008 -7.096597 0.000000\n2.362313 1.296357 8.544000\nRb Y Se Cl O\n2 2 2 4 6\ndirect\n0.734768 0.716213 0.614793 Rb\n0.265232 0.283787 0.385207 Rb\n0.641074 0.252885 0.018803 Y\n0.358926 0.747115 0.981197 Y\n0.866903 0.760530 0.087543 Se\n0.133097 0.239470 0.912457 Se\n0.743245 0.324428 0.332033 Cl\n0.256755 0.675572 0.667967 Cl\n0.391009 0.807027 0.287038 Cl\n0.608991 0.192973 0.712962 Cl\n0.680728 0.577349 0.015811 O\n0.319272 0.422651 0.984189 O\n0.682943 0.929708 0.027327 O\n0.317057 0.070292 0.972673 O\n0.997185 0.258253 0.050650 O\n0.002815 0.741747 0.949350 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-Se-Y",
"density": 3.0541675661370413,
"density_atomic": 0.03952876257857167,
"volume": 404.7685522205927,
"volume_molar": 15.234832479336374,
"formula_full": "Rb2 Y2 Se2 Cl4 O6",
"formula_reduced": "RbYSeCl2O3",
"formula_anonymous": "ABCD2E3",
"energy": -97.70008301,
"energy_per_atom": -6.106255188125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.12208301,
"band_gap": 4.313,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.387000Z",
"spacegroup": 2
},
{
"id": "mp-1189201",
"created_at": "2022-09-04T14:45:10.318371Z",
"structure_string": "Sr4 Sc2 Ni2 P2 O6\n1.0\n4.081001 0.000000 0.000000\n0.000000 4.081001 0.000000\n0.000000 0.000000 15.210651\nSr Sc Ni P O\n4 2 2 2 6\ndirect\n0.250000 0.250000 0.824550 Sr\n0.750000 0.750000 0.175450 Sr\n0.250000 0.250000 0.589078 Sr\n0.750000 0.750000 0.410922 Sr\n0.750000 0.750000 0.698782 Sc\n0.250000 0.250000 0.301218 Sc\n0.250000 0.750000 0.000000 Ni\n0.750000 0.250000 0.000000 Ni\n0.750000 0.750000 0.938043 P\n0.250000 0.250000 0.061957 P\n0.750000 0.250000 0.720730 O\n0.250000 0.750000 0.720730 O\n0.250000 0.750000 0.279270 O\n0.750000 0.250000 0.279270 O\n0.750000 0.750000 0.568446 O\n0.250000 0.250000 0.431554 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Sc",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sc-Sr",
"density": 4.691509419702389,
"density_atomic": 0.06315951384463536,
"volume": 253.32683907855963,
"volume_molar": 9.534811770105968,
"formula_full": "Sr4 Sc2 Ni2 P2 O6",
"formula_reduced": "Sr2ScNiPO3",
"formula_anonymous": "ABCD2E3",
"energy": -110.1070364,
"energy_per_atom": -6.881689775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.9030364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.084000Z",
"spacegroup": 129
},
{
"id": "mp-672055",
"created_at": "2022-09-04T14:44:08.612945Z",
"structure_string": "K4 Gd4 C4 O12 F8\n1.0\n0.000000 5.663581 11.040599\n3.532622 0.000000 11.040599\n3.532622 5.663581 0.000000\nK Gd C O F\n4 4 4 12 8\ndirect\n0.950096 0.963305 0.792156 K\n0.795150 0.787485 0.952027 K\n0.200037 0.211507 0.045165 K\n0.035304 0.050982 0.212289 K\n0.552938 0.200095 0.559366 Gd\n0.802704 0.450230 0.809215 Gd\n0.186551 0.560021 0.199129 Gd\n0.441024 0.805213 0.439944 Gd\n0.754334 0.740868 0.503656 C\n0.502838 0.498652 0.745812 C\n0.249000 0.254270 0.493553 C\n0.497596 0.495141 0.259971 C\n0.311735 0.313781 0.430376 O\n0.686788 0.688735 0.555238 O\n0.065938 0.380070 0.679146 O\n0.680276 0.374293 0.063862 O\n0.629457 0.316442 0.611694 O\n0.430453 0.443390 0.320008 O\n0.379996 0.070591 0.372081 O\n0.373551 0.676301 0.383407 O\n0.930632 0.617023 0.317193 O\n0.307225 0.638761 0.942397 O\n0.565020 0.562854 0.690865 O\n0.610649 0.943796 0.632043 O\n0.184925 0.529179 0.857143 F\n0.523139 0.192957 0.940527 F\n0.848211 0.931087 0.187094 F\n0.806919 0.478399 0.154312 F\n0.927903 0.857582 0.525578 F\n0.074327 0.147138 0.468797 F\n0.473207 0.805448 0.072842 F\n0.143575 0.074528 0.816780 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"K",
"Gd",
"C",
"O",
"F"
],
"chemical_system": "C-F-Gd-K-O",
"density": 4.425558874467391,
"density_atomic": 0.07243343161894174,
"volume": 441.7849504679801,
"volume_molar": 8.314034866774389,
"formula_full": "K4 Gd4 C4 O12 F8",
"formula_reduced": "KGdCO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -270.14048163,
"energy_per_atom": -8.4418900509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.20048163,
"band_gap": 2.6106000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0023123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.893000Z",
"spacegroup": 1
},
{
"id": "mp-11166",
"created_at": "2022-09-04T14:39:26.684178Z",
"structure_string": "Ba2 Zn2 C2 O6 F4\n1.0\n2.460077 -4.260978 0.000000\n2.460077 4.260978 0.000000\n0.000000 0.000000 10.133644\nBa Zn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n0.896869 0.620709 0.250000 O\n0.276160 0.896869 0.750000 O\n0.723840 0.103131 0.250000 O\n0.103131 0.379291 0.750000 O\n0.379291 0.276160 0.250000 O\n0.620709 0.723840 0.750000 O\n0.333333 0.666667 0.452085 F\n0.666667 0.333333 0.952085 F\n0.333333 0.666667 0.047915 F\n0.666667 0.333333 0.547915 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-O-Zn",
"density": 4.701312513003451,
"density_atomic": 0.07531237634778579,
"volume": 212.4484815897116,
"volume_molar": 7.996216627384449,
"formula_full": "Ba2 Zn2 C2 O6 F4",
"formula_reduced": "BaZnCO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -105.51373841,
"energy_per_atom": -6.594608650625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.54373841,
"band_gap": 4.7744,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.363000Z",
"spacegroup": 176
},
{
"id": "mp-862301",
"created_at": "2022-09-04T14:39:42.996502Z",
"structure_string": "Ba8 Sc4 Fe4 As4 O12\n1.0\n4.234590 4.234635 0.000003\n-4.220114 4.220125 0.000123\n-0.000240 0.000253 17.149269\nBa Sc Fe As O\n8 4 4 4 12\ndirect\n0.750110 0.998480 0.191967 Ba\n0.249888 0.498507 0.191974 Ba\n0.249890 0.998505 0.808025 Ba\n0.750115 0.498481 0.808032 Ba\n0.750009 0.000002 0.414971 Ba\n0.249990 0.500005 0.414973 Ba\n0.249997 0.999981 0.585027 Ba\n0.750014 0.499980 0.585029 Ba\n0.250028 0.999779 0.313489 Sc\n0.749963 0.499772 0.313490 Sc\n0.749973 0.999766 0.686510 Sc\n0.250038 0.499773 0.686510 Sc\n0.999935 0.247214 0.000060 Fe\n0.000002 0.747223 0.999941 Fe\n0.500034 0.762202 0.999982 Fe\n0.499968 0.262217 0.000021 Fe\n0.250760 0.997571 0.088651 As\n0.749263 0.497654 0.088666 As\n0.749252 0.997645 0.911339 As\n0.250749 0.497563 0.911349 As\n0.250004 0.000003 0.428816 O\n0.749994 0.500001 0.428817 O\n0.750001 0.999998 0.571182 O\n0.250009 0.499999 0.571182 O\n0.499955 0.749747 0.294610 O\n0.999870 0.249689 0.294624 O\n0.500037 0.249749 0.294614 O\n0.000121 0.749693 0.294629 O\n0.500057 0.749729 0.705386 O\n0.000141 0.249673 0.705372 O\n0.499951 0.249730 0.705390 O\n0.999865 0.749672 0.705377 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Ba",
"Sc",
"Fe",
"As",
"O"
],
"chemical_system": "As-Ba-Fe-O-Sc",
"density": 5.400712443719397,
"density_atomic": 0.052207866520484814,
"volume": 612.9344509307645,
"volume_molar": 11.534929812994928,
"formula_full": "Ba8 Sc4 Fe4 As4 O12",
"formula_reduced": "Ba2ScFeAsO3",
"formula_anonymous": "ABCD2E3",
"energy": -230.78501579,
"energy_per_atom": -7.2120317434375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.51701579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001362,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.670000Z",
"spacegroup": 129
},
{
"id": "mp-1198449",
"created_at": "2022-09-04T14:48:29.838512Z",
"structure_string": "Sb4 C4 N8 O4 F12\n1.0\n8.311816 0.000000 0.000000\n0.000000 9.660388 0.000000\n0.000000 0.000000 7.526373\nSb C N O F\n4 4 8 4 12\ndirect\n0.906087 0.892164 0.513084 Sb\n0.093913 0.107836 0.013084 Sb\n0.593913 0.892164 0.013084 Sb\n0.406087 0.107836 0.513084 Sb\n0.045304 0.715058 0.128505 C\n0.954696 0.284942 0.628505 C\n0.454696 0.715058 0.628505 C\n0.545304 0.284942 0.128505 C\n0.630591 0.403114 0.170785 N\n0.369409 0.596886 0.670786 N\n0.869409 0.403114 0.670786 N\n0.130591 0.596886 0.170785 N\n0.547762 0.400132 0.019949 N\n0.452238 0.599868 0.519949 N\n0.952238 0.400132 0.519949 N\n0.047762 0.599868 0.019949 N\n0.999488 0.168844 0.662905 O\n0.000512 0.831156 0.162905 O\n0.500512 0.168844 0.162905 O\n0.499488 0.831156 0.662905 O\n0.132282 0.304266 0.983151 F\n0.867718 0.695734 0.483151 F\n0.367718 0.304266 0.483151 F\n0.632282 0.695734 0.983151 F\n0.855779 0.878262 0.769310 F\n0.144221 0.121738 0.269310 F\n0.644221 0.878262 0.269310 F\n0.355779 0.121738 0.769310 F\n0.632544 0.143074 0.569311 F\n0.367456 0.856926 0.069311 F\n0.867456 0.143074 0.069311 F\n0.132544 0.856926 0.569311 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Sb",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-O-Sb",
"density": 2.5804269674971025,
"density_atomic": 0.05295094926115969,
"volume": 604.332886312814,
"volume_molar": 11.373055335227635,
"formula_full": "Sb4 C4 N8 O4 F12",
"formula_reduced": "SbCN2OF3",
"formula_anonymous": "ABCD2E3",
"energy": -202.3107541,
"energy_per_atom": -6.322211065625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.1307541,
"band_gap": 1.6383,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0418312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.360000Z",
"spacegroup": 29
},
{
"id": "mp-1179606",
"created_at": "2022-09-04T14:47:24.723408Z",
"structure_string": "Sb4 H12 C4 S8 N4\n1.0\n7.241889 -0.194442 -1.082895\n-2.549502 7.684181 -0.609801\n-0.250766 0.451805 11.274780\nSb H C S N\n4 12 4 8 4\ndirect\n0.556375 0.702915 0.364036 Sb\n0.443625 0.297085 0.635964 Sb\n0.136208 0.728429 0.130829 Sb\n0.863792 0.271571 0.869171 Sb\n0.202108 0.799515 0.556896 H\n0.797892 0.200485 0.443104 H\n0.764127 0.706479 0.660629 H\n0.235873 0.293521 0.339371 H\n0.104520 0.744044 0.691868 H\n0.895480 0.255956 0.308132 H\n0.883931 0.671500 0.873761 H\n0.116069 0.328500 0.126239 H\n0.578052 0.772806 0.811463 H\n0.421948 0.227194 0.188537 H\n0.538083 0.766061 0.965644 H\n0.461917 0.233939 0.034356 H\n0.234318 0.001112 0.683116 C\n0.765682 0.998888 0.316884 C\n0.681879 0.004527 0.921866 C\n0.318120 0.995473 0.078134 C\n0.431475 0.326302 0.366951 S\n0.568525 0.673698 0.633049 S\n0.253814 0.757379 0.374558 S\n0.746186 0.242621 0.625442 S\n0.437181 0.658550 0.130386 S\n0.562819 0.341450 0.869614 S\n0.936799 0.344451 0.118682 S\n0.063201 0.655549 0.881318 S\n0.174213 0.841855 0.639633 N\n0.825787 0.158145 0.360367 N\n0.598120 0.841256 0.898012 N\n0.401880 0.158744 0.101988 N\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S-Sb",
"density": 2.29166644024192,
"density_atomic": 0.051368015806635116,
"volume": 622.9557341762579,
"volume_molar": 11.723522245183025,
"formula_full": "Sb4 H12 C4 S8 N4",
"formula_reduced": "SbH3CS2N",
"formula_anonymous": "ABCD2E3",
"energy": -158.20673207,
"energy_per_atom": -4.9439603771875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.73873207,
"band_gap": 0.5027999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9969134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.807000Z",
"spacegroup": 2
},
{
"id": "mp-1180298",
"created_at": "2022-09-04T14:41:48.962080Z",
"structure_string": "Na12 H24 S12 N12 O36\n1.0\n5.137218 0.000000 0.000000\n0.000000 13.608387 0.000000\n0.000000 0.000000 17.839293\nNa H S N O\n12 24 12 12 36\ndirect\n0.964592 0.494920 0.725400 Na\n0.535408 0.505080 0.225400 Na\n0.464592 0.005080 0.274600 Na\n0.035408 0.994920 0.774600 Na\n0.870455 0.782645 0.169929 Na\n0.629545 0.217355 0.669929 Na\n0.370455 0.717355 0.830071 Na\n0.129545 0.282645 0.330071 Na\n0.969990 0.778649 0.677952 Na\n0.530010 0.221351 0.177952 Na\n0.469990 0.721351 0.322048 Na\n0.030010 0.278649 0.822048 Na\n0.321896 0.997608 0.520506 H\n0.178104 0.002392 0.020506 H\n0.821896 0.502392 0.479494 H\n0.678104 0.497608 0.979494 H\n0.903641 0.044437 0.410965 H\n0.596359 0.955563 0.910965 H\n0.403641 0.455563 0.589035 H\n0.096359 0.544437 0.089035 H\n0.364400 0.273871 0.471246 H\n0.135600 0.726129 0.971246 H\n0.864400 0.226129 0.528754 H\n0.635600 0.773871 0.028754 H\n0.583960 0.332740 0.424900 H\n0.916040 0.667260 0.924900 H\n0.083960 0.167260 0.575100 H\n0.416040 0.832740 0.075100 H\n0.015738 0.109348 0.026535 H\n0.484262 0.890652 0.526535 H\n0.515738 0.390652 0.973465 H\n0.984262 0.609348 0.473465 H\n0.844474 0.002150 0.021473 H\n0.655526 0.997850 0.521473 H\n0.344474 0.497850 0.978527 H\n0.155526 0.502150 0.478527 H\n0.981504 0.897621 0.371417 S\n0.518496 0.102379 0.871417 S\n0.481504 0.602379 0.628583 S\n0.018496 0.397621 0.128583 S\n0.937113 0.759422 0.499982 S\n0.562887 0.240578 0.999982 S\n0.437113 0.740578 0.500018 S\n0.062887 0.259422 0.000018 S\n0.010333 0.030445 0.145333 S\n0.489667 0.969555 0.645333 S\n0.510333 0.469555 0.854667 S\n0.989667 0.530445 0.354667 S\n0.960939 0.974852 0.432562 N\n0.539061 0.025148 0.932562 N\n0.460939 0.525148 0.567438 N\n0.039061 0.474852 0.067438 N\n0.385236 0.327474 0.430908 N\n0.114764 0.672526 0.930908 N\n0.885236 0.172526 0.569092 N\n0.614764 0.827474 0.069092 N\n0.012329 0.034294 0.043080 N\n0.487671 0.965706 0.543080 N\n0.512329 0.465706 0.956920 N\n0.987671 0.534294 0.456920 N\n0.797492 0.897717 0.307816 O\n0.702508 0.102283 0.807816 O\n0.297492 0.602283 0.692184 O\n0.202508 0.397717 0.192184 O\n0.247963 0.873024 0.345459 O\n0.252037 0.126976 0.845459 O\n0.747963 0.626976 0.654541 O\n0.752037 0.373024 0.154541 O\n0.891797 0.787434 0.410045 O\n0.608203 0.212566 0.910045 O\n0.391797 0.712566 0.589955 O\n0.108203 0.287434 0.089955 O\n0.158770 0.661254 0.117868 O\n0.341230 0.338746 0.617868 O\n0.658770 0.838746 0.882132 O\n0.841230 0.161254 0.382132 O\n0.477395 0.171031 0.301881 O\n0.022605 0.828969 0.801881 O\n0.977395 0.328969 0.698119 O\n0.522605 0.671031 0.198119 O\n0.751736 0.180805 0.310255 O\n0.748264 0.819195 0.810255 O\n0.251736 0.319195 0.689745 O\n0.248264 0.680805 0.189745 O\n0.738233 0.050568 0.161280 O\n0.761767 0.949432 0.661280 O\n0.238233 0.449432 0.838720 O\n0.261767 0.550568 0.338720 O\n0.187232 0.108902 0.165275 O\n0.312768 0.891098 0.665275 O\n0.687232 0.391098 0.834725 O\n0.812768 0.608902 0.334725 O\n0.106956 0.933081 0.162830 O\n0.393044 0.066919 0.662830 O\n0.606956 0.566919 0.837170 O\n0.893044 0.433081 0.337170 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Na",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-Na-O-S",
"density": 1.9025700307923612,
"density_atomic": 0.076976639482598,
"volume": 1247.1316057088018,
"volume_molar": 7.823335495649193,
"formula_full": "Na12 H24 S12 N12 O36",
"formula_reduced": "NaH2SNO3",
"formula_anonymous": "ABCD2E3",
"energy": -492.12605124,
"energy_per_atom": -5.12631303375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.79405124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0362005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.715000Z",
"spacegroup": 19
},
{
"id": "mp-554716",
"created_at": "2022-09-04T14:41:05.440234Z",
"structure_string": "Na4 Sb4 C4 O8 F12\n1.0\n3.214495 8.765182 0.000000\n-3.214495 8.765182 0.000000\n0.000000 1.001255 8.463029\nNa Sb C O F\n4 4 4 8 12\ndirect\n0.721235 0.490728 0.568626 Na\n0.066805 0.303361 0.217887 Na\n0.490728 0.721235 0.068626 Na\n0.303361 0.066805 0.717887 Na\n0.124671 0.877534 0.496307 Sb\n0.660872 0.917652 0.289817 Sb\n0.917652 0.660872 0.789817 Sb\n0.877534 0.124671 0.996307 Sb\n0.497567 0.354771 0.424259 C\n0.437424 0.288369 0.869900 C\n0.354771 0.497567 0.924259 C\n0.288369 0.437424 0.369900 C\n0.157866 0.684022 0.896282 O\n0.321063 0.301651 0.296555 O\n0.301651 0.321063 0.796555 O\n0.684022 0.157866 0.396282 O\n0.632342 0.101327 0.901403 O\n0.101327 0.632342 0.401403 O\n0.465275 0.492562 0.493676 O\n0.492562 0.465275 0.993676 O\n0.973460 0.431232 0.695048 F\n0.222191 0.833951 0.270580 F\n0.355225 0.825164 0.583598 F\n0.620334 0.782408 0.844343 F\n0.431232 0.973460 0.195048 F\n0.825164 0.355225 0.083598 F\n0.998107 0.176262 0.435603 F\n0.562718 0.956050 0.514617 F\n0.782408 0.620334 0.344343 F\n0.956050 0.562718 0.014617 F\n0.176262 0.998107 0.935603 F\n0.833951 0.222191 0.770580 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Na",
"Sb",
"C",
"O",
"F"
],
"chemical_system": "C-F-Na-O-Sb",
"density": 3.4227959772102055,
"density_atomic": 0.06709968182418298,
"volume": 476.9024104145167,
"volume_molar": 8.974917013435967,
"formula_full": "Na4 Sb4 C4 O8 F12",
"formula_reduced": "NaSbCO2F3",
"formula_anonymous": "ABCD2E3",
"energy": -195.49157434,
"energy_per_atom": -6.109111698125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.45157434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.774000Z",
"spacegroup": 9
},
{
"id": "mp-10510",
"created_at": "2022-09-04T14:40:06.312475Z",
"structure_string": "Ba2 Al2 B2 O6 F4\n1.0\n2.468365 -4.275333 0.000000\n2.468365 4.275333 0.000000\n0.000000 0.000000 9.631938\nBa Al B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.329150 0.944581 0.750000 O\n0.615431 0.670850 0.750000 O\n0.944581 0.615431 0.250000 O\n0.384569 0.329150 0.250000 O\n0.055419 0.384569 0.750000 O\n0.670850 0.055419 0.250000 O\n0.666667 0.333333 0.943572 F\n0.333333 0.666667 0.443572 F\n0.666667 0.333333 0.556428 F\n0.333333 0.666667 0.056428 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ba",
"Al",
"B",
"O",
"F"
],
"chemical_system": "Al-B-Ba-F-O",
"density": 4.265669036929359,
"density_atomic": 0.07870403200967489,
"volume": 203.29326962604864,
"volume_molar": 7.651629282804359,
"formula_full": "Ba2 Al2 B2 O6 F4",
"formula_reduced": "BaAlBO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -118.70825433,
"energy_per_atom": -7.419265895625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.73825433,
"band_gap": 6.0472,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.079000Z",
"spacegroup": 176
},
{
"id": "mp-766478",
"created_at": "2022-09-04T14:40:03.587949Z",
"structure_string": "Li4 V4 C4 O12 F8\n1.0\n5.714651 0.000000 0.000000\n0.000000 6.667722 0.000000\n0.000000 0.000000 9.005480\nLi V C O F\n4 4 4 12 8\ndirect\n0.718360 0.250000 0.273084 Li\n0.218360 0.250000 0.226916 Li\n0.281640 0.750000 0.726916 Li\n0.781640 0.750000 0.773084 Li\n0.024403 0.250000 0.610637 V\n0.524403 0.250000 0.889363 V\n0.475597 0.750000 0.110637 V\n0.975597 0.750000 0.389363 V\n0.462234 0.250000 0.549515 C\n0.962234 0.250000 0.950485 C\n0.037766 0.750000 0.049515 C\n0.537766 0.750000 0.450485 C\n0.803622 0.250000 0.052201 O\n0.303622 0.250000 0.447799 O\n0.680091 0.250000 0.521015 O\n0.180091 0.250000 0.978985 O\n0.870305 0.250000 0.816275 O\n0.370305 0.250000 0.683725 O\n0.819909 0.750000 0.021015 O\n0.129695 0.750000 0.183725 O\n0.629695 0.750000 0.316275 O\n0.319909 0.750000 0.478985 O\n0.696378 0.750000 0.552201 O\n0.196378 0.750000 0.947799 O\n0.455120 0.036182 0.156571 F\n0.955120 0.036182 0.343429 F\n0.455120 0.463818 0.156571 F\n0.955120 0.463818 0.343429 F\n0.544880 0.536182 0.843429 F\n0.044880 0.536182 0.656571 F\n0.044880 0.963818 0.656571 F\n0.544880 0.963818 0.843429 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"V",
"C",
"O",
"F"
],
"chemical_system": "C-F-Li-O-V",
"density": 3.017506997913651,
"density_atomic": 0.09325581356872079,
"volume": 343.14214605418675,
"volume_molar": 6.457657200708723,
"formula_full": "Li4 V4 C4 O12 F8",
"formula_reduced": "LiVCO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -234.80548521,
"energy_per_atom": -7.3376714128125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.06548521,
"band_gap": 1.7854,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0005615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.604000Z",
"spacegroup": 62
},
{
"id": "mp-1215792",
"created_at": "2022-09-04T14:47:57.757577Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.534332 0.000000 0.000000\n-0.003204 5.537886 0.000000\n-2.749071 -2.765905 5.516766\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245208 0.763369 0.507489 Zn\n0.986544 0.986729 0.991233 Cu\n0.763708 0.245745 0.508767 Cu\n0.504790 0.505317 0.993548 Sn\n0.370704 0.361182 0.260711 Se\n0.888510 0.897124 0.258404 S\n0.104222 0.628470 0.739720 S\n0.636314 0.112065 0.740128 S\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"Sn",
"Se",
"S"
],
"chemical_system": "Cu-S-Se-Sn-Zn",
"density": 4.776596122643641,
"density_atomic": 0.04731471231816519,
"volume": 169.08060110784228,
"volume_molar": 12.727839745710478,
"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
"formula_reduced": "ZnCu2SnSeS3",
"formula_anonymous": "ABCD2E3",
"energy": -34.83675259,
"energy_per_atom": -4.35459407375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.85575259,
"band_gap": 0.0268999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.694000Z",
"spacegroup": 1
}
]
}