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_magnetic&page=10209",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10207",
"results": [
{
"id": "mp-534773",
"created_at": "2022-09-04T14:42:51.517297Z",
"structure_string": "Na2 Al17 Si11 B7 H6 O62\n1.0\n9.484622 0.000000 0.000000\n-3.921137 8.641318 0.000000\n-2.022226 -3.096637 12.746518\nNa Al Si B H O\n2 17 11 7 6 62\ndirect\n0.397166 0.396890 0.396905 Na\n0.864304 0.857591 0.856893 Na\n0.866492 0.431043 0.192629 Al\n0.365234 0.591045 0.029622 Al\n0.013665 0.195470 0.193913 Al\n0.287270 0.284849 0.103396 Al\n0.598501 0.375488 0.030818 Al\n0.754223 0.086078 0.310863 Al\n0.359023 0.919967 0.697898 Al\n0.866491 0.080498 0.535842 Al\n0.183715 0.003201 0.188721 Al\n0.519207 0.689122 0.679365 Al\n0.079287 0.864883 0.534086 Al\n0.253252 0.588105 0.808288 Al\n0.425105 0.867058 0.195594 Al\n0.078838 0.752475 0.306290 Al\n0.688603 0.518611 0.680365 Al\n0.586439 0.252927 0.808425 Al\n0.919831 0.360038 0.698561 Al\n0.707818 0.882545 0.078865 Si\n0.773358 0.585831 0.390545 Si\n0.670130 0.290407 0.482189 Si\n0.196104 0.390932 0.578423 Si\n0.266845 0.078416 0.889908 Si\n0.388930 0.196563 0.578548 Si\n0.160422 0.782602 0.987013 Si\n0.585858 0.775021 0.390505 Si\n0.289196 0.672362 0.481365 Si\n0.081795 0.267443 0.887958 Si\n0.789775 0.169274 0.984924 Si\n0.204135 0.533131 0.201816 B\n0.892775 0.695869 0.080719 B\n0.695523 0.024486 0.705109 B\n0.532474 0.203712 0.199390 B\n0.036417 0.037357 0.364458 B\n0.023812 0.695161 0.704214 B\n0.538497 0.538607 0.863878 B\n0.987256 0.362208 0.358894 H\n0.552248 0.552714 0.172827 H\n0.478519 0.862014 0.859157 H\n0.030137 0.028108 0.666789 H\n0.355656 0.987227 0.358253 H\n0.859468 0.480310 0.860704 H\n0.274674 0.898372 0.101518 O\n0.010714 0.804064 0.179770 O\n0.521837 0.801943 0.088069 O\n0.873508 0.585864 0.299972 O\n0.310405 0.641404 0.158615 O\n0.088667 0.566708 0.234482 O\n0.770184 0.752172 0.047141 O\n0.671890 0.398967 0.396849 O\n0.768627 0.392541 0.601285 O\n0.516458 0.311611 0.687798 O\n0.195496 0.480340 0.479883 O\n0.628753 0.629973 0.341898 O\n0.485665 0.486406 0.103128 O\n0.914361 0.294496 0.291224 O\n0.208488 0.388949 0.205787 O\n0.809465 0.529495 0.089931 O\n0.736235 0.166105 0.442521 O\n0.373637 0.090684 0.804677 O\n0.013541 0.302950 0.589324 O\n0.812445 0.134989 0.666463 O\n0.578528 0.067688 0.730812 O\n0.102559 0.104685 0.101417 O\n0.177347 0.896483 0.903181 O\n0.259158 0.260492 0.537634 O\n0.641656 0.311757 0.157400 O\n0.922313 0.072169 0.398552 O\n0.116433 0.115727 0.293963 O\n0.387823 0.205776 0.203901 O\n0.478167 0.195968 0.480125 O\n0.709182 0.978080 0.983033 O\n0.116994 0.116204 0.845693 O\n0.696283 0.891069 0.498111 O\n0.899385 0.274318 0.101988 O\n0.394841 0.796464 0.795814 O\n0.013899 0.013411 0.590989 O\n0.689567 0.884965 0.720390 O\n0.568133 0.088213 0.231794 O\n0.067248 0.920083 0.396427 O\n0.228372 0.656421 0.947149 O\n0.301642 0.013919 0.589062 O\n0.291406 0.913338 0.290196 O\n0.889118 0.695842 0.498345 O\n0.815963 0.018150 0.187694 O\n0.561640 0.561494 0.589482 O\n0.134164 0.811539 0.665338 O\n0.422889 0.572346 0.899919 O\n0.613329 0.613517 0.792857 O\n0.884298 0.689173 0.719326 O\n0.164384 0.737948 0.441313 O\n0.586934 0.875644 0.299296 O\n0.974809 0.697646 0.991049 O\n0.206636 0.374649 0.000758 O\n0.392855 0.770174 0.600515 O\n0.398582 0.674851 0.396428 O\n0.067167 0.578548 0.730508 O\n0.569010 0.420832 0.898624 O\n0.795833 0.396899 0.796403 O\n0.312166 0.518660 0.687439 O\n0.376189 0.207117 0.000755 O\n0.094853 0.374733 0.803230 O\n0.657860 0.230202 0.947575 O\n0.899406 0.184992 0.900337 O\n",
"nsites": 105,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"B",
"H",
"O"
],
"chemical_system": "Al-B-H-Na-O-Si",
"density": 2.999832420266012,
"density_atomic": 0.10050732648596793,
"volume": 1044.6999604019843,
"volume_molar": 5.991743060483024,
"formula_full": "Na2 Al17 Si11 B7 H6 O62",
"formula_reduced": "Na2Al17Si11B7(H3O31)2",
"formula_anonymous": "A2B6C7D11E17F62",
"energy": -822.29758831,
"energy_per_atom": -7.8314056029523815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -779.70358831,
"band_gap": 4.069699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.657000Z",
"spacegroup": 1
},
{
"id": "mp-683907",
"created_at": "2022-09-04T14:42:51.428866Z",
"structure_string": "Yb4 Te8 O22\n1.0\n2.658591 6.154937 0.000000\n-2.658591 6.154937 0.000000\n0.000000 2.826146 17.042806\nYb Te O\n4 8 22\ndirect\n0.340134 0.894309 0.966392 Yb\n0.894309 0.340134 0.466392 Yb\n0.659866 0.105691 0.033608 Yb\n0.105691 0.659866 0.533608 Yb\n0.166801 0.599530 0.176616 Te\n0.400470 0.833199 0.323384 Te\n0.198315 0.551708 0.882108 Te\n0.551708 0.198315 0.382108 Te\n0.599530 0.166801 0.676616 Te\n0.448292 0.801685 0.617892 Te\n0.801685 0.448292 0.117892 Te\n0.833199 0.400470 0.823384 Te\n0.086316 0.191022 0.336753 O\n0.830882 0.031937 0.448836 O\n0.549528 0.407004 0.590777 O\n0.742593 0.674829 0.545441 O\n0.191022 0.086316 0.836753 O\n0.913684 0.808978 0.663247 O\n0.331445 0.180519 0.635286 O\n0.450472 0.592996 0.409223 O\n0.325171 0.257407 0.954559 O\n0.808978 0.913684 0.163247 O\n0.311148 0.688852 0.250000 O\n0.169118 0.968063 0.551164 O\n0.668555 0.819481 0.364714 O\n0.407004 0.549528 0.090777 O\n0.257407 0.325171 0.454559 O\n0.819481 0.668555 0.864714 O\n0.674829 0.742593 0.045441 O\n0.688852 0.311148 0.750000 O\n0.031937 0.830882 0.948836 O\n0.180519 0.331445 0.135286 O\n0.592996 0.450472 0.909223 O\n0.968063 0.169118 0.051164 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Yb",
"Te",
"O"
],
"chemical_system": "O-Te-Yb",
"density": 6.147686695258938,
"density_atomic": 0.06095827639534198,
"volume": 557.7585524153378,
"volume_molar": 9.879119155114712,
"formula_full": "Yb4 Te8 O22",
"formula_reduced": "Yb2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -208.1862429,
"energy_per_atom": -6.123124791176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.0722429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.760000Z",
"spacegroup": 15
},
{
"id": "mp-10392",
"created_at": "2022-09-04T14:42:45.844574Z",
"structure_string": "Sr6 Cd2 Pt2 O12\n1.0\n4.848836 -4.869126 0.000000\n4.848836 4.869126 0.000000\n-0.040665 0.000000 6.871531\nSr Cd Pt O\n6 2 2 12\ndirect\n0.386854 0.113146 0.750000 Sr\n0.113146 0.750000 0.386854 Sr\n0.750000 0.386854 0.113146 Sr\n0.613146 0.886854 0.250000 Sr\n0.250000 0.613146 0.886854 Sr\n0.886854 0.250000 0.613146 Sr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.948679 0.082568 0.284966 O\n0.284966 0.948679 0.082568 O\n0.082568 0.284966 0.948679 O\n0.551321 0.215034 0.417432 O\n0.417432 0.551321 0.215034 O\n0.215034 0.417432 0.551321 O\n0.051321 0.917432 0.715034 O\n0.715034 0.051321 0.917432 O\n0.917432 0.715034 0.051321 O\n0.448679 0.784966 0.582568 O\n0.784966 0.582568 0.448679 O\n0.582568 0.448679 0.784966 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Cd",
"Pt",
"O"
],
"chemical_system": "Cd-O-Pt-Sr",
"density": 6.820408600687142,
"density_atomic": 0.06780327423799422,
"volume": 324.4681064041018,
"volume_molar": 8.881784585891628,
"formula_full": "Sr6 Cd2 Pt2 O12",
"formula_reduced": "Sr3CdPtO6",
"formula_anonymous": "ABC3D6",
"energy": -135.03666500999998,
"energy_per_atom": -6.138030227727271,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.79266501,
"band_gap": 2.0334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.165000Z",
"spacegroup": 167
},
{
"id": "mp-979966",
"created_at": "2022-09-04T14:42:52.298012Z",
"structure_string": "Yb2 Cr2 C3\n1.0\n1.776181 5.096795 0.000000\n-1.776181 5.096795 0.000000\n0.000000 1.487678 5.337779\nYb Cr C\n2 2 3\ndirect\n0.599214 0.599214 0.184979 Yb\n0.400786 0.400786 0.815021 Yb\n0.841751 0.841751 0.402558 Cr\n0.158249 0.158249 0.597442 Cr\n0.000000 0.000000 0.500000 C\n0.310888 0.310888 0.293299 C\n0.689112 0.689112 0.706701 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Yb",
"Cr",
"C"
],
"chemical_system": "C-Cr-Yb",
"density": 8.352252011550608,
"density_atomic": 0.07243076456174752,
"volume": 96.6440164252646,
"volume_molar": 8.31434100749565,
"formula_full": "Yb2 Cr2 C3",
"formula_reduced": "Yb2Cr2C3",
"formula_anonymous": "A2B2C3",
"energy": -51.19585273,
"energy_per_atom": -7.313693247142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.19585273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016706,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.385000Z",
"spacegroup": 12
},
{
"id": "mp-1195666",
"created_at": "2022-09-04T14:42:51.429546Z",
"structure_string": "La2 Al40 V4\n1.0\n0.000000 7.300441 7.300441\n7.300441 0.000000 7.300441\n7.300441 7.300441 0.000000\nLa Al V\n2 40 4\ndirect\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 La\n0.863036 0.863036 0.136964 Al\n0.136964 0.136964 0.863036 Al\n0.863036 0.136964 0.863036 Al\n0.136964 0.863036 0.136964 Al\n0.136964 0.863036 0.863036 Al\n0.863036 0.136964 0.136964 Al\n0.386964 0.386964 0.113036 Al\n0.113036 0.113036 0.386964 Al\n0.386964 0.113036 0.386964 Al\n0.113036 0.386964 0.113036 Al\n0.113036 0.386964 0.386964 Al\n0.386964 0.113036 0.113036 Al\n0.569159 0.298404 0.298404 Al\n0.298404 0.569159 0.834034 Al\n0.298404 0.834034 0.569159 Al\n0.834034 0.298404 0.298404 Al\n0.298404 0.298404 0.569159 Al\n0.569159 0.834034 0.298404 Al\n0.834034 0.569159 0.298404 Al\n0.298404 0.298404 0.834034 Al\n0.298404 0.569159 0.298404 Al\n0.834034 0.298404 0.569159 Al\n0.569159 0.298404 0.834034 Al\n0.298404 0.834034 0.298404 Al\n0.680841 0.951596 0.951596 Al\n0.951596 0.680841 0.415966 Al\n0.951596 0.415966 0.680841 Al\n0.415966 0.951596 0.951596 Al\n0.951596 0.951596 0.680841 Al\n0.680841 0.415966 0.951596 Al\n0.415966 0.680841 0.951596 Al\n0.951596 0.951596 0.415966 Al\n0.951596 0.680841 0.951596 Al\n0.415966 0.951596 0.680841 Al\n0.680841 0.951596 0.415966 Al\n0.951596 0.415966 0.951596 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n",
"nsites": 46,
"nelements": 3,
"elements": [
"La",
"Al",
"V"
],
"chemical_system": "Al-La-V",
"density": 3.3306560004844985,
"density_atomic": 0.059112666406387626,
"volume": 778.1750138584395,
"volume_molar": 10.187564063848855,
"formula_full": "La2 Al40 V4",
"formula_reduced": "La(Al10V)2",
"formula_anonymous": "AB2C20",
"energy": -205.79527091,
"energy_per_atom": -4.473810237173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.79527091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0530124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.839000Z",
"spacegroup": 227
},
{
"id": "mp-1191245",
"created_at": "2022-09-04T14:42:45.850328Z",
"structure_string": "Lu6 H18\n1.0\n3.057289 -5.295379 0.000000\n3.057289 5.295379 0.000000\n0.000000 0.000000 6.389372\nLu H\n6 18\ndirect\n0.663277 0.000000 0.750000 Lu\n0.336723 0.336723 0.750000 Lu\n0.000000 0.663277 0.750000 Lu\n0.663277 0.663277 0.250000 Lu\n0.000000 0.336723 0.250000 Lu\n0.336723 0.000000 0.250000 Lu\n0.320540 0.972140 0.908138 H\n0.651599 0.679460 0.908138 H\n0.027860 0.348401 0.908138 H\n0.320540 0.348401 0.408138 H\n0.027860 0.679460 0.408138 H\n0.651599 0.972140 0.408138 H\n0.679460 0.027860 0.091862 H\n0.348401 0.320540 0.091862 H\n0.972140 0.651599 0.091862 H\n0.679460 0.651599 0.591862 H\n0.972140 0.320540 0.591862 H\n0.348401 0.027860 0.591862 H\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.819907 H\n0.666667 0.333333 0.319907 H\n0.333333 0.666667 0.180093 H\n0.333333 0.666667 0.680093 H\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Lu",
"H"
],
"chemical_system": "H-Lu",
"density": 8.571883091866871,
"density_atomic": 0.11600842464869918,
"volume": 206.88152668806296,
"volume_molar": 5.191123643163381,
"formula_full": "Lu6 H18",
"formula_reduced": "LuH3",
"formula_anonymous": "AB3",
"energy": -105.64064919999998,
"energy_per_atom": -4.401693716666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.4186492,
"band_gap": 0.0156,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.338000Z",
"spacegroup": 165
},
{
"id": "mp-1228055",
"created_at": "2022-09-04T14:42:52.238567Z",
"structure_string": "Ba2 In2 Ga2\n1.0\n2.564860 5.917017 0.000000\n-2.564860 5.917017 0.000000\n0.000000 5.877527 5.970850\nBa In Ga\n2 2 2\ndirect\n0.748782 0.748782 0.699237 Ba\n0.251218 0.251218 0.300763 Ba\n0.574505 0.574505 0.258373 In\n0.425495 0.425495 0.741627 In\n0.067264 0.067264 0.085826 Ga\n0.932736 0.932736 0.914174 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"In",
"Ga"
],
"chemical_system": "Ba-Ga-In",
"density": 5.898264666596626,
"density_atomic": 0.03310690724855006,
"volume": 181.23106320246129,
"volume_molar": 18.189982878161306,
"formula_full": "Ba2 In2 Ga2",
"formula_reduced": "BaInGa",
"formula_anonymous": "ABC",
"energy": -18.11990499,
"energy_per_atom": -3.019984165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.11990499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.146000Z",
"spacegroup": 12
},
{
"id": "mp-720255",
"created_at": "2022-09-04T14:42:51.436957Z",
"structure_string": "Sr20 P12 Cl1 O48 F3\n1.0\n7.359952 0.000000 0.000000\n-0.000401 9.904691 0.000000\n-0.000197 -0.002430 17.154085\nSr P Cl O F\n20 12 1 48 3\ndirect\n0.754813 0.268574 0.005942 Sr\n0.750542 0.383757 0.374312 Sr\n0.497957 0.499076 0.166848 Sr\n0.002084 0.498403 0.167417 Sr\n0.250139 0.630821 0.379211 Sr\n0.749879 0.747026 0.505598 Sr\n0.754111 0.857049 0.131900 Sr\n0.753767 0.875008 0.862020 Sr\n0.501059 0.003783 0.333056 Sr\n0.001527 0.001619 0.665973 Sr\n0.001051 0.002165 0.334682 Sr\n0.498435 0.000993 0.666465 Sr\n0.254593 0.115517 0.125382 Sr\n0.254485 0.129804 0.879324 Sr\n0.250243 0.252400 0.495370 Sr\n0.750440 0.367800 0.620576 Sr\n0.002772 0.497734 0.831883 Sr\n0.501717 0.496651 0.833772 Sr\n0.250137 0.616410 0.625637 Sr\n0.254004 0.754995 0.995048 Sr\n0.250042 0.331685 0.301174 P\n0.250736 0.385310 0.015827 P\n0.750164 0.713116 0.318517 P\n0.250842 0.784024 0.185063 P\n0.250830 0.830697 0.799349 P\n0.250185 0.882775 0.515088 P\n0.749988 0.116993 0.484947 P\n0.750340 0.167717 0.200759 P\n0.750363 0.216846 0.815632 P\n0.250180 0.285614 0.683483 P\n0.750489 0.619279 0.982916 P\n0.750227 0.666088 0.697199 P\n0.646557 0.000265 0.000086 Cl\n0.423247 0.307129 0.042746 O\n0.081416 0.303779 0.043161 O\n0.249594 0.326901 0.210105 O\n0.748958 0.312733 0.164810 O\n0.421603 0.411248 0.327985 O\n0.079158 0.411846 0.328145 O\n0.248457 0.524175 0.058858 O\n0.750333 0.593275 0.259448 O\n0.749424 0.593362 0.072844 O\n0.249211 0.649754 0.232783 O\n0.579131 0.709293 0.371461 O\n0.920996 0.709408 0.371641 O\n0.080895 0.784111 0.131017 O\n0.423037 0.783085 0.132345 O\n0.078911 0.802433 0.541450 O\n0.421140 0.802220 0.541564 O\n0.249105 0.826381 0.708378 O\n0.750162 0.814414 0.666572 O\n0.750578 0.850630 0.273903 O\n0.250436 0.903547 0.425009 O\n0.422788 0.910545 0.825242 O\n0.081149 0.912016 0.826480 O\n0.249790 0.909495 0.239796 O\n0.750019 0.978415 0.441564 O\n0.250164 0.021515 0.558524 O\n0.748728 0.090224 0.761252 O\n0.918517 0.086451 0.171691 O\n0.574953 0.087953 0.179806 O\n0.749693 0.096249 0.575074 O\n0.249508 0.151396 0.731318 O\n0.249929 0.186557 0.336276 O\n0.758493 0.174925 0.291801 O\n0.921231 0.197719 0.458854 O\n0.579161 0.197865 0.458481 O\n0.918840 0.213769 0.870666 O\n0.575085 0.225452 0.866113 O\n0.421432 0.285791 0.630105 O\n0.079472 0.285943 0.629775 O\n0.758467 0.349610 0.766403 O\n0.249610 0.403780 0.925710 O\n0.250452 0.410806 0.738483 O\n0.759665 0.481935 0.937973 O\n0.921276 0.588449 0.668765 O\n0.579240 0.588296 0.668889 O\n0.249924 0.685886 0.834662 O\n0.750647 0.664516 0.788240 O\n0.918223 0.704639 0.958488 O\n0.574494 0.690475 0.954935 O\n0.221790 0.000511 0.000051 F\n0.750121 0.499629 0.499953 F\n0.250047 0.499467 0.499947 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"P",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-P-Sr",
"density": 3.9631259293753414,
"density_atomic": 0.06717316556827241,
"volume": 1250.4993517779862,
"volume_molar": 8.965098948447368,
"formula_full": "Sr20 P12 Cl1 O48 F3",
"formula_reduced": "Sr20P12Cl(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -629.55667734,
"energy_per_atom": -7.494722349285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -594.58067734,
"band_gap": 5.170100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.455000Z",
"spacegroup": 1
},
{
"id": "mp-1213642",
"created_at": "2022-09-04T14:42:51.443502Z",
"structure_string": "Cs1 Sr1 Cl3\n1.0\n5.729386 0.000000 0.000000\n0.000000 5.729386 0.000000\n0.000000 0.000000 5.729386\nCs Sr Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Sr",
"Cl"
],
"chemical_system": "Cl-Cs-Sr",
"density": 2.886151431172025,
"density_atomic": 0.02658555657538116,
"volume": 188.07204527852977,
"volume_molar": 22.651926593767996,
"formula_full": "Cs1 Sr1 Cl3",
"formula_reduced": "CsSrCl3",
"formula_anonymous": "ABC3",
"energy": -21.391381100000004,
"energy_per_atom": -4.27827622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.5493811,
"band_gap": 4.970000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.758000Z",
"spacegroup": 221
},
{
"id": "mp-1364429",
"created_at": "2022-09-04T14:42:45.883592Z",
"structure_string": "V8 Zn8 Bi8 O40\n1.0\n5.663919 0.000000 0.000000\n0.000000 10.959935 0.000000\n0.000000 0.000000 15.312046\nV Zn Bi O\n8 8 8 40\ndirect\n0.919311 0.389358 0.406981 V\n0.580689 0.889358 0.593019 V\n0.080689 0.610642 0.593019 V\n0.419311 0.110642 0.406981 V\n0.080689 0.110642 0.906981 V\n0.919311 0.889358 0.093019 V\n0.580689 0.389358 0.906981 V\n0.419311 0.610642 0.093019 V\n0.417889 0.358590 0.527999 Zn\n0.917889 0.141410 0.527999 Zn\n0.917889 0.641410 0.972001 Zn\n0.082111 0.358590 0.027999 Zn\n0.582111 0.141410 0.027999 Zn\n0.082111 0.858590 0.472001 Zn\n0.582111 0.641410 0.472001 Zn\n0.417889 0.858590 0.972001 Zn\n0.033076 0.844920 0.776614 Bi\n0.966924 0.155080 0.223386 Bi\n0.466924 0.344920 0.223386 Bi\n0.966924 0.655080 0.276614 Bi\n0.533076 0.155080 0.723386 Bi\n0.533076 0.655080 0.776614 Bi\n0.466924 0.844920 0.276614 Bi\n0.033076 0.344920 0.723386 Bi\n0.827774 0.311127 0.311921 O\n0.333002 0.043695 0.952491 O\n0.166998 0.543695 0.047509 O\n0.354513 0.795662 0.850477 O\n0.145487 0.295662 0.149523 O\n0.827774 0.811127 0.188079 O\n0.145487 0.795662 0.350477 O\n0.672226 0.811127 0.688079 O\n0.333002 0.543695 0.547509 O\n0.172226 0.688873 0.688079 O\n0.672226 0.311127 0.811921 O\n0.587058 0.201366 0.479166 O\n0.833002 0.956305 0.547509 O\n0.645487 0.704338 0.350477 O\n0.099251 0.004752 0.128320 O\n0.833002 0.456305 0.952491 O\n0.172226 0.188873 0.811921 O\n0.854513 0.204338 0.649523 O\n0.087058 0.798634 0.020834 O\n0.166998 0.043695 0.452491 O\n0.412942 0.798634 0.520834 O\n0.900749 0.995248 0.871680 O\n0.645487 0.204338 0.149523 O\n0.599251 0.995248 0.371680 O\n0.412942 0.298634 0.979166 O\n0.087058 0.298634 0.479166 O\n0.666998 0.456305 0.452491 O\n0.666998 0.956305 0.047509 O\n0.599251 0.495248 0.128320 O\n0.912942 0.701366 0.520834 O\n0.912942 0.201366 0.979166 O\n0.587058 0.701366 0.020834 O\n0.900749 0.495248 0.628320 O\n0.854513 0.704338 0.850477 O\n0.354513 0.295662 0.649523 O\n0.099251 0.504752 0.371680 O\n0.400749 0.504752 0.871680 O\n0.327774 0.188873 0.311921 O\n0.400749 0.004752 0.628320 O\n0.327774 0.688873 0.188079 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"V",
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-V-Zn",
"density": 5.664836055899914,
"density_atomic": 0.06733203438054322,
"volume": 950.5133862180456,
"volume_molar": 8.943945946983304,
"formula_full": "V8 Zn8 Bi8 O40",
"formula_reduced": "VZnBiO5",
"formula_anonymous": "ABCD5",
"energy": -440.60965966,
"energy_per_atom": -6.8845259321875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.52965966,
"band_gap": 2.6481000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.566000Z",
"spacegroup": 61
},
{
"id": "mp-982005",
"created_at": "2022-09-04T14:42:45.916339Z",
"structure_string": "Th1 Mg16 Al12\n1.0\n5.305920 -7.595549 0.000000\n5.305920 7.595549 0.000000\n-5.567285 0.000000 7.406111\nTh Mg Al\n1 16 12\ndirect\n0.372642 0.372642 0.372642 Th\n0.653326 0.995919 0.995919 Mg\n0.718472 0.316344 0.316344 Mg\n0.278619 0.614026 0.614026 Mg\n0.994582 0.994582 0.994582 Mg\n0.001621 0.689109 0.393113 Mg\n0.393113 0.001621 0.689109 Mg\n0.614026 0.614026 0.278619 Mg\n0.995919 0.995919 0.653326 Mg\n0.689109 0.393113 0.001621 Mg\n0.316344 0.718472 0.316344 Mg\n0.316344 0.316344 0.718472 Mg\n0.689109 0.001621 0.393113 Mg\n0.995919 0.653326 0.995919 Mg\n0.614026 0.278619 0.614026 Mg\n0.393113 0.689109 0.001621 Mg\n0.001621 0.393113 0.689109 Mg\n0.172284 0.810696 0.810696 Al\n0.811285 0.628225 0.628225 Al\n0.999839 0.364776 0.185715 Al\n0.628225 0.811285 0.628225 Al\n0.364776 0.185715 0.999839 Al\n0.810696 0.172284 0.810696 Al\n0.185715 0.364776 0.999839 Al\n0.185715 0.999839 0.364776 Al\n0.810696 0.810696 0.172284 Al\n0.364776 0.999839 0.185715 Al\n0.628225 0.628225 0.811285 Al\n0.999839 0.185715 0.364776 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Th",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Th",
"density": 2.6278546163375753,
"density_atomic": 0.048580045589630826,
"volume": 596.9529185907127,
"volume_molar": 12.396325871883077,
"formula_full": "Th1 Mg16 Al12",
"formula_reduced": "Th(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -79.43056484,
"energy_per_atom": -2.7389849944827587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.43056484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.093000Z",
"spacegroup": 160
},
{
"id": "mp-680046",
"created_at": "2022-09-04T14:42:45.860703Z",
"structure_string": "Cd14 I28\n1.0\n2.170846 -3.760016 0.000000\n2.170846 3.760016 0.000000\n0.000000 0.000000 103.158359\nCd I\n14 28\ndirect\n0.000000 0.000000 0.517847 Cd\n0.666667 0.333333 0.303576 Cd\n0.666667 0.333333 0.946444 Cd\n0.666667 0.333333 0.160713 Cd\n0.000000 0.000000 0.232148 Cd\n0.000000 0.000000 0.660710 Cd\n0.666667 0.333333 0.732146 Cd\n0.666667 0.333333 0.017851 Cd\n0.666667 0.333333 0.803575 Cd\n0.666667 0.333333 0.589284 Cd\n0.666667 0.333333 0.446441 Cd\n0.000000 0.000000 0.089286 Cd\n0.000000 0.000000 0.374997 Cd\n0.000000 0.000000 0.874996 Cd\n0.666667 0.333333 0.072538 I\n0.000000 0.000000 0.929685 I\n0.333333 0.666667 0.534593 I\n0.333333 0.666667 0.177461 I\n0.333333 0.666667 0.106045 I\n0.333333 0.666667 0.463178 I\n0.000000 0.000000 0.715386 I\n0.000000 0.000000 0.286808 I\n0.666667 0.333333 0.643952 I\n0.000000 0.000000 0.786808 I\n0.333333 0.666667 0.320325 I\n0.333333 0.666667 0.606044 I\n0.000000 0.000000 0.143956 I\n0.333333 0.666667 0.820322 I\n0.333333 0.666667 0.963180 I\n0.000000 0.000000 0.001125 I\n0.666667 0.333333 0.858258 I\n0.333333 0.666667 0.677457 I\n0.666667 0.333333 0.215402 I\n0.333333 0.666667 0.034604 I\n0.333333 0.666667 0.891738 I\n0.333333 0.666667 0.248904 I\n0.666667 0.333333 0.358258 I\n0.333333 0.666667 0.391738 I\n0.666667 0.333333 0.501094 I\n0.000000 0.000000 0.572546 I\n0.000000 0.000000 0.429682 I\n0.333333 0.666667 0.748898 I\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.055521841597733,
"density_atomic": 0.024939983461204056,
"volume": 1684.0428168420412,
"volume_molar": 24.146530687832552,
"formula_full": "Cd14 I28",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -90.77170794,
"energy_per_atom": -2.1612311414285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.15970794,
"band_gap": 2.3368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.262000Z",
"spacegroup": 156
}
]
}