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=151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=149",
"results": [
{
"id": "mp-1008471",
"created_at": "2022-09-04T14:48:24.632916Z",
"structure_string": "Cd2 Te2\n1.0\n2.973115 -3.518934 0.000000\n2.973115 3.518934 0.000000\n0.000000 0.000000 5.776506\nCd Te\n2 2\ndirect\n0.358202 0.641798 0.750000 Cd\n0.641798 0.358202 0.250000 Cd\n0.777482 0.222518 0.750000 Te\n0.222518 0.777482 0.250000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 6.594656599523121,
"density_atomic": 0.03309344181717962,
"volume": 120.86986968890925,
"volume_molar": 18.197384222736723,
"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy": -10.07374735,
"energy_per_atom": -2.5184368375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.22974735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.983000Z",
"spacegroup": 63
},
{
"id": "mp-1019528",
"created_at": "2022-09-04T14:48:23.269876Z",
"structure_string": "Ba2 Mg1 B6 O12\n1.0\n6.050403 -3.574721 0.000000\n6.050403 3.574721 0.000000\n3.938373 0.000000 5.820242\nBa Mg B O\n2 1 6 12\ndirect\n0.790957 0.790957 0.790957 Ba\n0.209043 0.209043 0.209043 Ba\n0.000000 0.000000 0.000000 Mg\n0.635424 0.354991 0.244198 B\n0.354991 0.244198 0.635424 B\n0.244198 0.635424 0.354991 B\n0.364576 0.645009 0.755802 B\n0.645009 0.755802 0.364576 B\n0.755802 0.364576 0.645009 B\n0.086159 0.840818 0.310436 O\n0.840818 0.310436 0.086159 O\n0.310436 0.086159 0.840818 O\n0.913841 0.159182 0.689564 O\n0.159182 0.689564 0.913841 O\n0.689564 0.913841 0.159182 O\n0.465523 0.572864 0.196500 O\n0.572864 0.196500 0.465523 O\n0.196500 0.465523 0.572864 O\n0.534477 0.427136 0.803500 O\n0.427136 0.803500 0.534477 O\n0.803500 0.534477 0.427136 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ba-Mg-O",
"density": 3.6659290530380564,
"density_atomic": 0.08341070696281346,
"volume": 251.76623918752202,
"volume_molar": 7.21986538572898,
"formula_full": "Ba2 Mg1 B6 O12",
"formula_reduced": "Ba2Mg(BO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -169.01285136,
"energy_per_atom": -8.048231017142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.76885136,
"band_gap": 4.9106000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.490000Z",
"spacegroup": 148
},
{
"id": "mp-643776",
"created_at": "2022-09-04T14:48:23.271919Z",
"structure_string": "Na2 Zn1 H4 Se2 O10\n1.0\n5.692961 0.000000 0.000000\n-1.813243 5.711331 0.000000\n-1.159895 -2.809971 6.691107\nNa Zn H Se O\n2 1 4 2 10\ndirect\n0.338829 0.711063 0.250874 Na\n0.661171 0.288937 0.749126 Na\n0.000000 0.000000 0.000000 Zn\n0.857189 0.873259 0.613526 H\n0.142811 0.126741 0.386474 H\n0.078370 0.150247 0.702568 H\n0.921630 0.849753 0.297432 H\n0.332649 0.662258 0.759597 Se\n0.667351 0.337742 0.240403 Se\n0.095303 0.663748 0.872046 O\n0.904697 0.336252 0.127954 O\n0.607520 0.756558 0.939791 O\n0.392480 0.243442 0.060209 O\n0.351594 0.832851 0.620716 O\n0.648406 0.167149 0.379284 O\n0.276468 0.356657 0.623516 O\n0.723532 0.643343 0.376484 O\n0.929324 0.038691 0.730170 O\n0.070676 0.961309 0.269830 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Na",
"Zn",
"H",
"Se",
"O"
],
"chemical_system": "H-Na-O-Se-Zn",
"density": 3.3074908274094765,
"density_atomic": 0.08733334346362352,
"volume": 217.55722667269652,
"volume_molar": 6.895580223043184,
"formula_full": "Na2 Zn1 H4 Se2 O10",
"formula_reduced": "Na2ZnH4(SeO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -102.27388991,
"energy_per_atom": -5.382836311052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.40388991,
"band_gap": 3.0449,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:09.990000Z",
"spacegroup": 2
},
{
"id": "mp-557211",
"created_at": "2022-09-04T14:48:23.273945Z",
"structure_string": "Si24 O48\n1.0\n6.888417 -11.931088 0.000000\n6.888417 11.931088 0.000000\n0.000000 0.000000 9.034788\nSi O\n24 48\ndirect\n0.330578 0.869455 0.073589 Si\n0.538877 0.869455 0.926411 Si\n0.130545 0.461123 0.426411 Si\n0.869455 0.538877 0.926411 Si\n0.461123 0.130545 0.073589 Si\n0.461123 0.330578 0.573589 Si\n0.130545 0.669422 0.926411 Si\n0.461123 0.330578 0.926411 Si\n0.669422 0.130545 0.573589 Si\n0.461123 0.130545 0.426411 Si\n0.330578 0.461123 0.573589 Si\n0.869455 0.330578 0.426411 Si\n0.538877 0.669422 0.426411 Si\n0.330578 0.461123 0.926411 Si\n0.330578 0.869455 0.426411 Si\n0.669422 0.130545 0.926411 Si\n0.538877 0.669422 0.073589 Si\n0.130545 0.669422 0.573589 Si\n0.130545 0.461123 0.073589 Si\n0.869455 0.330578 0.073589 Si\n0.669422 0.538877 0.426411 Si\n0.869455 0.538877 0.573589 Si\n0.538877 0.869455 0.573589 Si\n0.669422 0.538877 0.073589 Si\n0.584350 0.792175 0.500000 O\n0.415650 0.207825 0.000000 O\n0.792175 0.207825 0.000000 O\n0.630991 0.630991 0.041734 O\n0.207825 0.792175 0.000000 O\n0.154299 0.675643 0.750000 O\n0.207825 0.415650 0.000000 O\n0.845701 0.521345 0.750000 O\n0.207825 0.792175 0.500000 O\n0.792175 0.584350 0.000000 O\n0.418913 0.837826 0.000000 O\n0.478655 0.154299 0.250000 O\n0.000000 0.369009 0.041734 O\n0.630991 0.000000 0.958266 O\n0.675643 0.154299 0.750000 O\n0.418913 0.581087 0.500000 O\n0.521345 0.845701 0.750000 O\n0.584350 0.792175 0.000000 O\n0.845701 0.324357 0.250000 O\n0.581087 0.418913 0.500000 O\n0.415650 0.207825 0.500000 O\n0.837826 0.418913 0.500000 O\n0.207825 0.415650 0.500000 O\n0.000000 0.630991 0.541734 O\n0.000000 0.630991 0.958266 O\n0.630991 0.000000 0.541734 O\n0.000000 0.369009 0.458266 O\n0.418913 0.837826 0.500000 O\n0.369009 0.000000 0.041734 O\n0.324357 0.845701 0.250000 O\n0.675643 0.521345 0.250000 O\n0.478655 0.324357 0.750000 O\n0.581087 0.418913 0.000000 O\n0.154299 0.478655 0.250000 O\n0.369009 0.369009 0.541734 O\n0.837826 0.418913 0.000000 O\n0.521345 0.675643 0.250000 O\n0.369009 0.369009 0.958266 O\n0.630991 0.630991 0.458266 O\n0.581087 0.162174 0.000000 O\n0.162174 0.581087 0.000000 O\n0.418913 0.581087 0.000000 O\n0.369009 0.000000 0.458266 O\n0.792175 0.207825 0.500000 O\n0.792175 0.584350 0.500000 O\n0.324357 0.478655 0.750000 O\n0.581087 0.162174 0.500000 O\n0.162174 0.581087 0.500000 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6124041387002743,
"density_atomic": 0.04848250552281658,
"volume": 1485.071764001878,
"volume_molar": 12.421265557667791,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -602.14218342,
"energy_per_atom": -8.363085880833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.16618342,
"band_gap": 5.5604,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.345000Z",
"spacegroup": 193
},
{
"id": "mp-2626",
"created_at": "2022-09-04T14:48:23.286765Z",
"structure_string": "Zr6 Rh10\n1.0\n3.530067 -4.402668 0.000000\n3.530067 4.402668 0.000000\n0.000000 0.000000 8.722453\nZr Rh\n6 10\ndirect\n0.565515 0.565515 0.750000 Zr\n0.434485 0.434485 0.250000 Zr\n0.791663 0.208337 0.500000 Zr\n0.208337 0.791663 0.000000 Zr\n0.208337 0.791663 0.500000 Zr\n0.791663 0.208337 0.000000 Zr\n0.711692 0.711692 0.026888 Rh\n0.711692 0.711692 0.473112 Rh\n0.288308 0.288308 0.973112 Rh\n0.288308 0.288308 0.526888 Rh\n0.493773 0.024967 0.750000 Rh\n0.506227 0.975033 0.250000 Rh\n0.013107 0.013107 0.250000 Rh\n0.986893 0.986893 0.750000 Rh\n0.024967 0.493773 0.750000 Rh\n0.975033 0.506227 0.250000 Rh\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"Rh"
],
"chemical_system": "Rh-Zr",
"density": 9.65489887076702,
"density_atomic": 0.059013648238464576,
"volume": 271.1237226911747,
"volume_molar": 10.204657633884125,
"formula_full": "Zr6 Rh10",
"formula_reduced": "Zr3Rh5",
"formula_anonymous": "A3B5",
"energy": -137.68306868,
"energy_per_atom": -8.6051917925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.68306868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:11.555000Z",
"spacegroup": 63
},
{
"id": "mp-1025051",
"created_at": "2022-09-04T14:48:24.633777Z",
"structure_string": "Yb1 B2 Rh3\n1.0\n2.785543 -4.824701 0.000000\n2.785543 4.824701 0.000000\n0.000000 0.000000 2.930684\nYb B Rh\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.500000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"B",
"Rh"
],
"chemical_system": "B-Rh-Yb",
"density": 10.611199987867483,
"density_atomic": 0.07616790146762108,
"volume": 78.77334000793755,
"volume_molar": 7.906402361052323,
"formula_full": "Yb1 B2 Rh3",
"formula_reduced": "YbB2Rh3",
"formula_anonymous": "AB2C3",
"energy": -41.24452663,
"energy_per_atom": -6.874087771666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.24452663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:26.633000Z",
"spacegroup": 191
},
{
"id": "mp-17062",
"created_at": "2022-09-04T14:48:23.322272Z",
"structure_string": "Dy8 Si8 O28\n1.0\n6.660545 0.000000 0.000000\n-0.230455 6.690359 0.000000\n-0.279892 -0.926168 12.115637\nDy Si O\n8 8 28\ndirect\n0.673525 0.173126 0.890829 Dy\n0.326475 0.826874 0.109171 Dy\n0.367734 0.217073 0.633911 Dy\n0.632266 0.782927 0.366089 Dy\n0.881992 0.909946 0.643519 Dy\n0.118008 0.090054 0.356481 Dy\n0.949006 0.672539 0.885079 Dy\n0.050994 0.327461 0.114921 Dy\n0.144876 0.625784 0.378691 Si\n0.855124 0.374216 0.621309 Si\n0.376870 0.724859 0.594008 Si\n0.623130 0.275141 0.405992 Si\n0.487245 0.665620 0.824551 Si\n0.512755 0.334380 0.175449 Si\n0.154806 0.148371 0.884967 Si\n0.845194 0.851629 0.115033 Si\n0.000524 0.985850 0.814998 O\n0.999476 0.014150 0.185002 O\n0.999937 0.333151 0.918468 O\n0.000063 0.666849 0.081532 O\n0.348390 0.209424 0.814745 O\n0.651610 0.790576 0.185255 O\n0.230468 0.084129 0.005024 O\n0.769532 0.915871 0.994976 O\n0.076239 0.415755 0.310373 O\n0.923761 0.584245 0.689627 O\n0.962679 0.771828 0.419718 O\n0.037321 0.228172 0.580282 O\n0.289756 0.781942 0.312348 O\n0.710244 0.218058 0.687652 O\n0.283865 0.574370 0.488937 O\n0.716135 0.425630 0.511063 O\n0.355332 0.488655 0.126282 O\n0.644668 0.511345 0.873718 O\n0.382369 0.137362 0.211473 O\n0.617631 0.862638 0.788527 O\n0.700471 0.294042 0.094684 O\n0.299529 0.705958 0.905316 O\n0.599709 0.432044 0.305945 O\n0.400291 0.567956 0.694055 O\n0.413929 0.174135 0.447508 O\n0.586071 0.825865 0.552492 O\n0.773721 0.096253 0.377119 O\n0.226279 0.903747 0.622881 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Dy",
"Si",
"O"
],
"chemical_system": "Dy-O-Si",
"density": 6.06732807588437,
"density_atomic": 0.08149805318397903,
"volume": 539.8901971396976,
"volume_molar": 7.389306277544111,
"formula_full": "Dy8 Si8 O28",
"formula_reduced": "Dy2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -379.93688082,
"energy_per_atom": -8.634929109545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.70088082,
"band_gap": 4.6278,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:12.826000Z",
"spacegroup": 2
},
{
"id": "mp-720410",
"created_at": "2022-09-04T14:48:23.350874Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n7.144030 0.000000 0.000000\n-1.655677 10.404315 0.000000\n-0.142210 -0.554322 12.324510\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.221469 0.340097 0.095135 K\n0.778531 0.659903 0.904865 K\n0.728671 0.450454 0.351211 K\n0.271329 0.549546 0.648789 K\n0.611023 0.977687 0.109214 Na\n0.388977 0.022313 0.890786 Na\n0.089763 0.880319 0.407016 Ca\n0.910237 0.119681 0.592984 Ca\n0.590209 0.874168 0.419990 Ca\n0.409791 0.125832 0.580010 Ca\n0.102299 0.987185 0.100127 Ti\n0.897701 0.012815 0.899873 Ti\n0.126232 0.869304 0.692465 Si\n0.873768 0.130696 0.307535 Si\n0.574981 0.871292 0.701259 Si\n0.425019 0.128708 0.298741 Si\n0.804046 0.685145 0.586129 Si\n0.195954 0.314855 0.413871 Si\n0.003728 0.316163 0.817035 Si\n0.996272 0.683837 0.182965 Si\n0.431838 0.310006 0.812103 Si\n0.568162 0.689994 0.187897 Si\n0.734031 0.397670 0.649622 Si\n0.265969 0.602330 0.350378 Si\n0.719857 0.275538 0.988681 Si\n0.280143 0.724462 0.011319 Si\n0.300036 0.741024 0.829812 H\n0.699964 0.258976 0.170188 H\n0.003485 0.724581 0.658231 O\n0.996515 0.275419 0.341769 O\n0.051045 0.920987 0.806581 O\n0.948955 0.079013 0.193419 O\n0.128229 0.965187 0.593660 O\n0.871771 0.034813 0.406340 O\n0.341053 0.833718 0.719697 O\n0.658947 0.166282 0.280303 O\n0.665981 0.918053 0.819452 O\n0.334019 0.081947 0.180548 O\n0.618102 0.969479 0.604028 O\n0.381898 0.030521 0.395972 O\n0.632062 0.728155 0.662313 O\n0.367938 0.271845 0.337687 O\n0.814520 0.744206 0.468547 O\n0.185480 0.255794 0.531453 O\n0.761535 0.526270 0.575639 O\n0.238465 0.473730 0.424361 O\n0.931882 0.408038 0.723612 O\n0.068118 0.591962 0.276388 O\n0.911194 0.356390 0.933698 O\n0.088806 0.643610 0.066302 O\n0.942020 0.165806 0.784366 O\n0.057980 0.834194 0.215634 O\n0.232134 0.368149 0.829132 O\n0.767866 0.631851 0.170868 O\n0.409057 0.168279 0.760365 O\n0.590943 0.831721 0.239635 O\n0.532929 0.327083 0.935041 O\n0.467071 0.672917 0.064959 O\n0.560308 0.416899 0.734585 O\n0.439692 0.583101 0.265415 O\n0.696394 0.269099 0.573657 O\n0.303606 0.730901 0.426343 O\n0.727425 0.326690 0.116772 O\n0.272575 0.673310 0.883228 O\n0.711754 0.121847 0.971385 O\n0.288246 0.878153 0.028615 O\n0.117990 0.097952 0.986488 O\n0.882010 0.902048 0.013512 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.707442201742065,
"density_atomic": 0.0742305176554341,
"volume": 916.0652808006115,
"volume_molar": 8.112755979897363,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -524.99693426,
"energy_per_atom": -7.720543150882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.51693426,
"band_gap": 3.4517,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:16.058000Z",
"spacegroup": 2
},
{
"id": "mp-1104302",
"created_at": "2022-09-04T14:48:23.381974Z",
"structure_string": "La2 Ni8 Sn4\n1.0\n-3.885126 -3.885126 3.963221\n-3.885126 3.885126 -3.963221\n3.885126 -3.885126 -3.963221\nLa Ni Sn\n2 8 4\ndirect\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.723805 0.447827 0.448054 Ni\n0.276195 0.724249 0.724022 Ni\n0.999773 0.947827 0.224022 Ni\n0.000227 0.224249 0.948054 Ni\n0.000227 0.275978 0.552173 Ni\n0.999773 0.551946 0.275751 Ni\n0.276195 0.051946 0.052173 Ni\n0.723805 0.775978 0.775751 Ni\n0.318429 0.409214 0.409214 Sn\n0.681571 0.090786 0.090786 Sn\n0.000000 0.909214 0.590786 Sn\n0.000000 0.590786 0.909214 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Ni",
"Sn"
],
"chemical_system": "La-Ni-Sn",
"density": 8.481491240043876,
"density_atomic": 0.05850723006980119,
"volume": 239.28666565307407,
"volume_molar": 10.292985589670497,
"formula_full": "La2 Ni8 Sn4",
"formula_reduced": "La(Ni2Sn)2",
"formula_anonymous": "AB2C4",
"energy": -78.21671961,
"energy_per_atom": -5.586908543571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.21671961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.415000Z",
"spacegroup": 140
},
{
"id": "mp-555611",
"created_at": "2022-09-04T14:48:23.287726Z",
"structure_string": "Cs12 K4 Re24 C24 S32 N24\n1.0\n-9.037956 9.037956 9.037956\n9.037956 -9.037956 9.037956\n9.037956 9.037956 -9.037956\nCs K Re C S N\n12 4 24 24 32 24\ndirect\n0.448533 0.250000 0.698533 Cs\n0.750000 0.301467 0.551467 Cs\n0.750000 0.801467 0.051467 Cs\n0.250000 0.698533 0.448533 Cs\n0.948533 0.250000 0.198533 Cs\n0.551467 0.750000 0.301467 Cs\n0.250000 0.198533 0.948533 Cs\n0.198533 0.948533 0.250000 Cs\n0.051467 0.750000 0.801467 Cs\n0.301467 0.551467 0.750000 Cs\n0.698533 0.448533 0.250000 Cs\n0.801467 0.051467 0.750000 Cs\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.893320 0.862559 0.400406 Re\n0.507086 0.900406 0.037847 Re\n0.992914 0.030761 0.393320 Re\n0.962153 0.492914 0.099594 Re\n0.106680 0.137441 0.599594 Re\n0.537847 0.637441 0.530761 Re\n0.007086 0.969239 0.606680 Re\n0.492914 0.099594 0.962153 Re\n0.637441 0.530761 0.537847 Re\n0.599594 0.106680 0.137441 Re\n0.137441 0.599594 0.106680 Re\n0.099594 0.962153 0.492914 Re\n0.393320 0.992914 0.030761 Re\n0.530761 0.537847 0.637441 Re\n0.469239 0.462153 0.362559 Re\n0.037847 0.507086 0.900406 Re\n0.030761 0.393320 0.992914 Re\n0.606680 0.007086 0.969239 Re\n0.362559 0.469239 0.462153 Re\n0.462153 0.362559 0.469239 Re\n0.400406 0.893320 0.862559 Re\n0.862559 0.400406 0.893320 Re\n0.900406 0.037847 0.507086 Re\n0.969239 0.606680 0.007086 Re\n0.490103 0.220444 0.932567 C\n0.287877 0.720444 0.230340 C\n0.769660 0.712123 0.279556 C\n0.557537 0.567433 0.787877 C\n0.779556 0.067433 0.509897 C\n0.787877 0.557537 0.567433 C\n0.442463 0.432567 0.212123 C\n0.269660 0.990103 0.057537 C\n0.220444 0.932567 0.490103 C\n0.057537 0.269660 0.990103 C\n0.212123 0.442463 0.432567 C\n0.730340 0.009897 0.942463 C\n0.712123 0.279556 0.769660 C\n0.567433 0.787877 0.557537 C\n0.230340 0.287877 0.720444 C\n0.067433 0.509897 0.779556 C\n0.279556 0.769660 0.712123 C\n0.990103 0.057537 0.269660 C\n0.432567 0.212123 0.442463 C\n0.009897 0.942463 0.730340 C\n0.942463 0.730340 0.009897 C\n0.932567 0.490103 0.220444 C\n0.720444 0.230340 0.287877 C\n0.509897 0.779556 0.067433 C\n0.310204 0.310204 0.310204 S\n0.438126 0.633716 0.619904 S\n0.866284 0.304410 0.986188 S\n0.880096 0.513812 0.818223 S\n0.681777 0.195590 0.061874 S\n0.695590 0.013812 0.133716 S\n0.061874 0.681777 0.195590 S\n0.938126 0.318223 0.804410 S\n0.119904 0.486188 0.181777 S\n0.986188 0.866284 0.304410 S\n0.689796 0.689796 0.689796 S\n0.810204 0.500000 0.000000 S\n0.500000 0.000000 0.189796 S\n0.633716 0.619904 0.438126 S\n0.818223 0.880096 0.513812 S\n0.195590 0.061874 0.681777 S\n0.513812 0.818223 0.880096 S\n0.181777 0.119904 0.486188 S\n0.304410 0.986188 0.866284 S\n0.189796 0.500000 0.000000 S\n0.013812 0.133716 0.695590 S\n0.486188 0.181777 0.119904 S\n0.000000 0.189796 0.500000 S\n0.366284 0.380096 0.561874 S\n0.133716 0.695590 0.013812 S\n0.000000 0.810204 0.500000 S\n0.380096 0.561874 0.366284 S\n0.318223 0.804410 0.938126 S\n0.804410 0.938126 0.318223 S\n0.619904 0.438126 0.633716 S\n0.500000 0.000000 0.810204 S\n0.561874 0.366284 0.380096 S\n0.490451 0.292839 0.924711 N\n0.792839 0.302387 0.368128 N\n0.697613 0.631872 0.207161 N\n0.065741 0.197613 0.990451 N\n0.302387 0.368128 0.792839 N\n0.207161 0.697613 0.631872 N\n0.990451 0.065741 0.197613 N\n0.368128 0.792839 0.302387 N\n0.292839 0.924711 0.490451 N\n0.509549 0.707161 0.075289 N\n0.009549 0.934259 0.802387 N\n0.565741 0.575289 0.868128 N\n0.631872 0.207161 0.697613 N\n0.802387 0.009549 0.934259 N\n0.924711 0.490451 0.292839 N\n0.575289 0.868128 0.565741 N\n0.707161 0.075289 0.509549 N\n0.934259 0.802387 0.009549 N\n0.197613 0.990451 0.065741 N\n0.131872 0.434259 0.424711 N\n0.434259 0.424711 0.131872 N\n0.075289 0.509549 0.707161 N\n0.424711 0.131872 0.434259 N\n0.868128 0.565741 0.575289 N\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Cs",
"K",
"Re",
"C",
"S",
"N"
],
"chemical_system": "C-Cs-K-N-Re-S",
"density": 4.425813750285946,
"density_atomic": 0.04063596584482194,
"volume": 2953.049041783538,
"volume_molar": 14.81973083400299,
"formula_full": "Cs12 K4 Re24 C24 S32 N24",
"formula_reduced": "Cs3KRe6C6(S4N3)2",
"formula_anonymous": "AB3C6D6E6F8",
"energy": -947.28764446,
"energy_per_atom": -7.894063703833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -922.52764446,
"band_gap": 2.0687,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3423842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.573000Z",
"spacegroup": 206
},
{
"id": "mp-1028541",
"created_at": "2022-09-04T14:48:23.290728Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.645076 -2.849355 0.000000\n1.645076 2.849355 0.000000\n0.000000 0.000000 37.898183\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093915 Mo\n0.333333 0.666667 0.281782 Mo\n0.000000 0.000000 0.469646 W\n0.333333 0.666667 0.657526 W\n0.000000 0.000000 0.326305 Se\n0.333333 0.666667 0.049424 Se\n0.333333 0.666667 0.424924 Se\n0.333333 0.666667 0.138423 Se\n0.333333 0.666667 0.514440 Se\n0.000000 0.000000 0.237309 Se\n0.000000 0.000000 0.698181 S\n0.000000 0.000000 0.616873 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.1292389133752785,
"density_atomic": 0.03377538702121095,
"volume": 355.2883048376026,
"volume_molar": 17.82996818428193,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy": -88.73092935,
"energy_per_atom": -7.3942441125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.89292935,
"band_gap": 0.5986,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.173000Z",
"spacegroup": 156
},
{
"id": "mp-1221501",
"created_at": "2022-09-04T14:48:23.293041Z",
"structure_string": "Mo6 Se4 S4\n1.0\n6.538654 0.000000 0.000000\n-0.191107 6.606480 0.000000\n-0.187228 -0.199099 6.604179\nMo Se S\n6 4 4\ndirect\n0.593434 0.454584 0.779789 Mo\n0.447929 0.779458 0.590286 Mo\n0.788159 0.598318 0.448454 Mo\n0.408679 0.551020 0.213664 Mo\n0.547215 0.213868 0.411303 Mo\n0.209864 0.410855 0.548712 Mo\n0.751175 0.377728 0.127265 Se\n0.373668 0.127634 0.750130 Se\n0.792013 0.793577 0.787863 Se\n0.207766 0.211634 0.211429 Se\n0.862323 0.277719 0.606904 S\n0.272014 0.609847 0.864326 S\n0.610481 0.866059 0.274526 S\n0.135280 0.727698 0.385349 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se",
"density": 5.935553656982709,
"density_atomic": 0.04907391636351359,
"volume": 285.28393569193486,
"volume_molar": 12.271571552168712,
"formula_full": "Mo6 Se4 S4",
"formula_reduced": "Mo3(SeS)2",
"formula_anonymous": "A2B2C3",
"energy": -107.88120641,
"energy_per_atom": -7.705800457857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.98120641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.531000Z",
"spacegroup": 1
}
]
}