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=-decomposes_to&page=12176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12174",
"results": [
{
"id": "mp-1190131",
"created_at": "2022-09-04T14:43:41.377371Z",
"structure_string": "La4 Sc4 S12\n1.0\n6.586942 0.000000 0.000000\n0.000000 7.234309 0.000000\n0.000000 0.000000 9.653384\nLa Sc S\n4 4 12\ndirect\n0.535812 0.404918 0.750000 La\n0.464188 0.595082 0.250000 La\n0.035812 0.095082 0.250000 La\n0.964188 0.904918 0.750000 La\n0.000000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.819270 0.190973 0.559520 S\n0.180730 0.809027 0.059520 S\n0.319270 0.309027 0.059520 S\n0.680730 0.690973 0.559520 S\n0.819270 0.190973 0.940480 S\n0.180730 0.809027 0.440480 S\n0.319270 0.309027 0.440480 S\n0.680730 0.690973 0.940480 S\n0.877040 0.464266 0.250000 S\n0.122960 0.535734 0.750000 S\n0.377040 0.035734 0.750000 S\n0.622960 0.964266 0.250000 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Sc",
"S"
],
"chemical_system": "La-S-Sc",
"density": 4.043841139784208,
"density_atomic": 0.04347799609022134,
"volume": 460.00280138251844,
"volume_molar": 13.851008099599243,
"formula_full": "La4 Sc4 S12",
"formula_reduced": "LaScS3",
"formula_anonymous": "ABC3",
"energy": -142.30301882,
"energy_per_atom": -7.1151509410000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.26701882,
"band_gap": 1.6446000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.551000Z",
"spacegroup": 62
},
{
"id": "mp-1215061",
"created_at": "2022-09-04T14:43:41.522059Z",
"structure_string": "Ba4 Na2 Ti4 Mn2 Re4 Si16 H2 O52 F2\n1.0\n4.913552 -5.383477 0.000000\n4.913552 5.383477 0.000000\n0.000000 0.000000 21.343984\nBa Na Ti Mn Re Si H O F\n4 2 4 2 4 16 2 52 2\ndirect\n0.384476 0.560272 0.250000 Ba\n0.560272 0.384476 0.750000 Ba\n0.916325 0.983177 0.250000 Ba\n0.983177 0.916325 0.750000 Ba\n0.953866 0.953866 0.000000 Na\n0.953866 0.953866 0.500000 Na\n0.876801 0.499494 0.185811 Ti\n0.499494 0.876801 0.814189 Ti\n0.499494 0.876801 0.685811 Ti\n0.876801 0.499494 0.314189 Ti\n0.321765 0.321765 0.000000 Mn\n0.321765 0.321765 0.500000 Mn\n0.920595 0.460330 0.023869 Re\n0.460330 0.920595 0.976131 Re\n0.460330 0.920595 0.523869 Re\n0.920595 0.460330 0.476131 Re\n0.164100 0.208698 0.128581 Si\n0.208698 0.164100 0.871419 Si\n0.208698 0.164100 0.628581 Si\n0.164100 0.208698 0.371419 Si\n0.198718 0.790673 0.098079 Si\n0.790673 0.198718 0.901921 Si\n0.790673 0.198718 0.598079 Si\n0.198718 0.790673 0.401921 Si\n0.209626 0.575137 0.604464 Si\n0.575137 0.209626 0.395536 Si\n0.575137 0.209626 0.104464 Si\n0.209626 0.575137 0.895536 Si\n0.605900 0.818177 0.118226 Si\n0.818177 0.605900 0.881774 Si\n0.818177 0.605900 0.618226 Si\n0.605900 0.818177 0.381774 Si\n0.305439 0.918145 0.250000 H\n0.918145 0.305439 0.750000 H\n0.132674 0.493514 0.537178 O\n0.493514 0.132674 0.462822 O\n0.493514 0.132674 0.037178 O\n0.132674 0.493514 0.962822 O\n0.030237 0.626651 0.100010 O\n0.626651 0.030237 0.899990 O\n0.626651 0.030237 0.600010 O\n0.030237 0.626651 0.399990 O\n0.089442 0.269096 0.060205 O\n0.269096 0.089442 0.939795 O\n0.269096 0.089442 0.560205 O\n0.089442 0.269096 0.439795 O\n0.741514 0.375923 0.099546 O\n0.375923 0.741514 0.900454 O\n0.375923 0.741514 0.599546 O\n0.741514 0.375923 0.400454 O\n0.645441 0.035656 0.144630 O\n0.035656 0.645441 0.855370 O\n0.035656 0.645441 0.644630 O\n0.645441 0.035656 0.355370 O\n0.387609 0.738331 0.133191 O\n0.738331 0.387609 0.866809 O\n0.738331 0.387609 0.633191 O\n0.387609 0.738331 0.366809 O\n0.979933 0.126169 0.629652 O\n0.126169 0.979933 0.370348 O\n0.126169 0.979933 0.129652 O\n0.979933 0.126169 0.870348 O\n0.018847 0.631100 0.250000 O\n0.631100 0.018847 0.750000 O\n0.722264 0.385266 0.250000 O\n0.385266 0.722264 0.750000 O\n0.642953 0.829945 0.042723 O\n0.829945 0.642953 0.957277 O\n0.829945 0.642953 0.542723 O\n0.642953 0.829945 0.457277 O\n0.279763 0.386628 0.638383 O\n0.386628 0.279763 0.361617 O\n0.386628 0.279763 0.138383 O\n0.279763 0.386628 0.861617 O\n0.242979 0.827574 0.024669 O\n0.827574 0.242979 0.975331 O\n0.827574 0.242979 0.524669 O\n0.242979 0.827574 0.475331 O\n0.048526 0.299810 0.182919 O\n0.299810 0.048526 0.817081 O\n0.299810 0.048526 0.682919 O\n0.048526 0.299810 0.317081 O\n0.721705 0.704180 0.168051 O\n0.704180 0.721705 0.831949 O\n0.704180 0.721705 0.668051 O\n0.721705 0.704180 0.331949 O\n0.514910 0.514910 0.000000 F\n0.514910 0.514910 0.500000 F\n",
"nsites": 88,
"nelements": 9,
"elements": [
"Ba",
"Na",
"Ti",
"Mn",
"Re",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Ba-F-H-Mn-Na-O-Re-Si-Ti",
"density": 4.357013130121373,
"density_atomic": 0.07793252926967291,
"volume": 1129.1818811050034,
"volume_molar": 7.727377535972631,
"formula_full": "Ba4 Na2 Ti4 Mn2 Re4 Si16 H2 O52 F2",
"formula_reduced": "Ba2NaTi2MnRe2Si8HO26F",
"formula_anonymous": "ABCDE2F2G2H8I26",
"energy": -711.0358577100001,
"energy_per_atom": -8.079952928522728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.69385771,
"band_gap": 0.2375999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0003289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.723000Z",
"spacegroup": 40
},
{
"id": "mp-504740",
"created_at": "2022-09-04T14:43:41.605045Z",
"structure_string": "Eu4 Al32 Fe8\n1.0\n4.001135 0.000000 0.000000\n0.000000 12.504201 0.000000\n0.000000 0.000000 14.501187\nEu Al Fe\n4 32 8\ndirect\n0.000000 0.340003 0.318166 Eu\n0.000000 0.659997 0.681834 Eu\n0.000000 0.840003 0.181834 Eu\n0.000000 0.159997 0.818166 Eu\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.234973 0.171020 Al\n0.500000 0.765027 0.828980 Al\n0.500000 0.734973 0.328980 Al\n0.500000 0.265027 0.671020 Al\n0.500000 0.452931 0.178515 Al\n0.500000 0.547069 0.821485 Al\n0.500000 0.952931 0.321485 Al\n0.500000 0.047069 0.678515 Al\n0.500000 0.158850 0.380460 Al\n0.500000 0.841150 0.619540 Al\n0.500000 0.658850 0.119540 Al\n0.500000 0.341150 0.880460 Al\n0.000000 0.336908 0.046630 Al\n0.000000 0.663092 0.953370 Al\n0.000000 0.836908 0.453370 Al\n0.000000 0.163092 0.546630 Al\n0.000000 0.094043 0.254497 Al\n0.000000 0.905957 0.745503 Al\n0.000000 0.594043 0.245503 Al\n0.000000 0.405957 0.754497 Al\n0.500000 0.333428 0.493181 Al\n0.500000 0.666572 0.506819 Al\n0.500000 0.833428 0.006819 Al\n0.500000 0.166572 0.993181 Al\n0.500000 0.025939 0.132698 Al\n0.500000 0.974061 0.867302 Al\n0.500000 0.525939 0.367302 Al\n0.500000 0.474061 0.632698 Al\n0.000000 0.035629 0.409870 Fe\n0.000000 0.964371 0.590130 Fe\n0.000000 0.535629 0.090130 Fe\n0.000000 0.464371 0.909870 Fe\n0.000000 0.148892 0.098953 Fe\n0.000000 0.851108 0.901047 Fe\n0.000000 0.648892 0.401047 Fe\n0.000000 0.351108 0.598953 Fe\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Eu",
"Al",
"Fe"
],
"chemical_system": "Al-Eu-Fe",
"density": 4.389961486763489,
"density_atomic": 0.06064709072863219,
"volume": 725.5088326805278,
"volume_molar": 9.929809802330514,
"formula_full": "Eu4 Al32 Fe8",
"formula_reduced": "Eu(Al4Fe)2",
"formula_anonymous": "AB2C8",
"energy": -245.03235125000003,
"energy_per_atom": -5.568917073863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.03235125000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.2130116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.307000Z",
"spacegroup": 55
},
{
"id": "mp-19331",
"created_at": "2022-09-04T14:43:41.258551Z",
"structure_string": "Mn2 Ni2 O6\n1.0\n-2.804293 4.118866 -0.000208\n-1.620545 -4.117683 -3.135421\n-4.426871 0.000277 2.287547\nMn Ni O\n2 2 6\ndirect\n0.313692 0.470537 0.843153 Mn\n0.686308 0.529462 0.156848 Mn\n0.713817 0.070759 0.643100 Ni\n0.286183 0.929241 0.356900 Ni\n0.175699 0.734505 0.050024 O\n0.508803 0.734502 0.441151 O\n0.784552 0.734477 0.774273 O\n0.824302 0.265496 0.949976 O\n0.491197 0.265498 0.558848 O\n0.215448 0.265523 0.225726 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 5.430002899175642,
"density_atomic": 0.10115793361219198,
"volume": 98.85532101057824,
"volume_molar": 5.953206580006876,
"formula_full": "Mn2 Ni2 O6",
"formula_reduced": "MnNiO3",
"formula_anonymous": "ABC3",
"energy": -75.76479338,
"energy_per_atom": -7.576479338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.22479338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.572000Z",
"spacegroup": 148
},
{
"id": "mp-1215379",
"created_at": "2022-09-04T14:43:41.306926Z",
"structure_string": "Zr4 Co1 Ni1\n1.0\n-3.232268 3.232268 2.690395\n3.232268 -3.232268 2.690395\n3.232268 3.232268 -2.690395\nZr Co Ni\n4 1 1\ndirect\n0.915980 0.415980 0.831959 Zr\n0.584020 0.084020 0.168041 Zr\n0.084020 0.915980 0.500000 Zr\n0.415980 0.584020 0.500000 Zr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Zr",
"density": 7.126495060084947,
"density_atomic": 0.053365488170070856,
"volume": 112.4322142594959,
"volume_molar": 11.284710337152722,
"formula_full": "Zr4 Co1 Ni1",
"formula_reduced": "Zr4CoNi",
"formula_anonymous": "ABC4",
"energy": -48.79738245,
"energy_per_atom": -8.132897075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.79738245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.857000Z",
"spacegroup": 97
},
{
"id": "mp-980942",
"created_at": "2022-09-04T14:43:41.309851Z",
"structure_string": "Y1 Tm1 Mg2\n1.0\n0.000000 3.779153 3.779153\n3.779153 0.000000 3.779153\n3.779153 3.779153 0.000000\nY Tm Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Tm",
"Mg"
],
"chemical_system": "Mg-Tm-Y",
"density": 4.714063063696096,
"density_atomic": 0.03705497898209617,
"volume": 107.94770662082084,
"volume_molar": 16.251907099744177,
"formula_full": "Y1 Tm1 Mg2",
"formula_reduced": "YTmMg2",
"formula_anonymous": "ABC2",
"energy": -14.46592104,
"energy_per_atom": -3.61648026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.46592104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.020743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.743000Z",
"spacegroup": 225
},
{
"id": "mp-1223510",
"created_at": "2022-09-04T14:43:41.313147Z",
"structure_string": "K2 Bi2 Pb2\n1.0\n-3.299947 3.521631 5.066680\n3.299947 -3.521631 5.066680\n3.299947 3.521631 -5.066680\nK Bi Pb\n2 2 2\ndirect\n0.999686 0.999686 0.000000 K\n0.251773 0.751773 0.500000 K\n0.628160 0.359760 0.268400 Bi\n0.091361 0.359760 0.731600 Bi\n0.639510 0.381691 0.742181 Pb\n0.639510 0.897329 0.257819 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Bi",
"Pb"
],
"chemical_system": "Bi-K-Pb",
"density": 6.41980956088128,
"density_atomic": 0.025475162911013368,
"volume": 235.5235183758567,
"volume_molar": 23.63926299916426,
"formula_full": "K2 Bi2 Pb2",
"formula_reduced": "KBiPb",
"formula_anonymous": "ABC",
"energy": -19.17048594,
"energy_per_atom": -3.1950809899999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.17048594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0108491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.602000Z",
"spacegroup": 44
},
{
"id": "mp-569257",
"created_at": "2022-09-04T14:43:41.357857Z",
"structure_string": "Ca3 B6 Rh8\n1.0\n0.000000 4.907318 8.566849\n2.775947 0.000000 8.566849\n2.775947 4.907318 0.000000\nCa B Rh\n3 6 8\ndirect\n0.317941 0.317941 0.682059 Ca\n0.682059 0.682059 0.317941 Ca\n0.500000 0.500000 0.500000 Ca\n0.668731 0.989021 0.010979 B\n0.989021 0.668731 0.331269 B\n0.331269 0.010979 0.989021 B\n0.010979 0.331269 0.668731 B\n0.166357 0.833643 0.166357 B\n0.833643 0.166357 0.833643 B\n0.584764 0.584764 0.915236 Rh\n0.913468 0.913468 0.086532 Rh\n0.415236 0.415236 0.084764 Rh\n0.084764 0.084764 0.415236 Rh\n0.915236 0.915236 0.584764 Rh\n0.250000 0.250000 0.250000 Rh\n0.086532 0.086532 0.913468 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ca",
"B",
"Rh"
],
"chemical_system": "B-Ca-Rh",
"density": 7.1738342212960875,
"density_atomic": 0.07283538864079661,
"volume": 233.40302450830814,
"volume_molar": 8.268152161169185,
"formula_full": "Ca3 B6 Rh8",
"formula_reduced": "Ca3(B3Rh4)2",
"formula_anonymous": "A3B6C8",
"energy": -115.54974851,
"energy_per_atom": -6.79704403,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.54974851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.71e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.328000Z",
"spacegroup": 69
},
{
"id": "mp-1222781",
"created_at": "2022-09-04T14:43:41.369816Z",
"structure_string": "La2 Sb2 Pd2\n1.0\n2.460675 -4.262015 0.000000\n2.460675 4.262015 0.000000\n0.000000 0.000000 7.493071\nLa Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.274306 La\n0.000000 0.000000 0.725694 La\n0.666667 0.333333 0.964131 Sb\n0.333333 0.666667 0.035869 Sb\n0.333333 0.666667 0.463622 Pd\n0.666667 0.333333 0.536378 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Sb",
"Pd"
],
"chemical_system": "La-Pd-Sb",
"density": 7.75688251135344,
"density_atomic": 0.03817615420051554,
"volume": 157.1661715448272,
"volume_molar": 15.774613462554269,
"formula_full": "La2 Sb2 Pd2",
"formula_reduced": "LaSbPd",
"formula_anonymous": "ABC",
"energy": -32.44943057,
"energy_per_atom": -5.408238428333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.06543057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.632000Z",
"spacegroup": 164
},
{
"id": "mp-1396571",
"created_at": "2022-09-04T14:43:41.391487Z",
"structure_string": "Li2 Ni4 O8\n1.0\n5.642298 0.000000 0.000000\n-2.710133 4.997051 0.000000\n-0.145703 -3.259200 4.719523\nLi Ni O\n2 4 8\ndirect\n0.243476 0.365568 0.869341 Li\n0.756524 0.634432 0.130659 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.962571 0.229346 0.291945 O\n0.460663 0.218768 0.285417 O\n0.037429 0.770654 0.708055 O\n0.971380 0.230216 0.727764 O\n0.539337 0.781232 0.714583 O\n0.498897 0.788130 0.256692 O\n0.028620 0.769784 0.272236 O\n0.501103 0.211870 0.743308 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.700240529464077,
"density_atomic": 0.10521075255302773,
"volume": 133.0662471304328,
"volume_molar": 5.723883361602946,
"formula_full": "Li2 Ni4 O8",
"formula_reduced": "Li(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -44.08136652,
"energy_per_atom": -3.148669037142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.42136652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9810713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.633000Z",
"spacegroup": 2
},
{
"id": "mp-559356",
"created_at": "2022-09-04T14:43:41.392319Z",
"structure_string": "Tl24 As8 S24\n1.0\n5.818466 0.000000 0.000000\n0.000000 12.704920 0.000000\n0.000000 0.000000 22.371387\nTl As S\n24 8 24\ndirect\n0.917407 0.779863 0.182535 Tl\n0.417407 0.720137 0.817465 Tl\n0.078553 0.838345 0.976289 Tl\n0.578553 0.661655 0.023711 Tl\n0.921447 0.338345 0.523711 Tl\n0.582593 0.279863 0.182535 Tl\n0.078553 0.661655 0.476289 Tl\n0.582593 0.220137 0.682535 Tl\n0.421447 0.338345 0.976289 Tl\n0.417407 0.779863 0.317465 Tl\n0.578553 0.838345 0.523711 Tl\n0.917407 0.720137 0.682535 Tl\n0.082593 0.220137 0.817465 Tl\n0.953998 0.932642 0.809419 Tl\n0.453998 0.932642 0.690581 Tl\n0.082593 0.279863 0.317465 Tl\n0.046002 0.432642 0.690581 Tl\n0.046002 0.067358 0.190581 Tl\n0.953998 0.567358 0.309419 Tl\n0.921447 0.161655 0.023711 Tl\n0.421447 0.161655 0.476289 Tl\n0.546002 0.067358 0.309419 Tl\n0.546002 0.432642 0.809419 Tl\n0.453998 0.567358 0.190581 Tl\n0.453871 0.549546 0.587066 As\n0.046129 0.049546 0.587066 As\n0.546129 0.049546 0.912934 As\n0.046129 0.450454 0.087066 As\n0.546129 0.450454 0.412934 As\n0.953871 0.950454 0.412934 As\n0.953871 0.549546 0.912934 As\n0.453871 0.950454 0.087066 As\n0.614966 0.395057 0.317693 S\n0.614966 0.104943 0.817693 S\n0.114966 0.395057 0.182307 S\n0.347538 0.553956 0.914822 S\n0.885034 0.895057 0.317693 S\n0.119507 0.625888 0.091369 S\n0.880493 0.125888 0.408631 S\n0.114966 0.104943 0.682307 S\n0.619507 0.874112 0.908631 S\n0.380493 0.125888 0.091369 S\n0.652462 0.053956 0.585178 S\n0.619507 0.625888 0.408631 S\n0.152462 0.446044 0.414822 S\n0.152462 0.053956 0.914822 S\n0.652462 0.446044 0.085178 S\n0.880493 0.374112 0.908631 S\n0.380493 0.374112 0.591369 S\n0.385034 0.604943 0.682307 S\n0.847538 0.553956 0.585178 S\n0.385034 0.895057 0.182307 S\n0.119507 0.874112 0.591369 S\n0.347538 0.946044 0.414822 S\n0.847538 0.946044 0.085178 S\n0.885034 0.604943 0.817693 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tl",
"As",
"S"
],
"chemical_system": "As-S-Tl",
"density": 6.299838303186614,
"density_atomic": 0.03386216181374324,
"volume": 1653.7632862315345,
"volume_molar": 17.78427730965441,
"formula_full": "Tl24 As8 S24",
"formula_reduced": "Tl3AsS3",
"formula_anonymous": "AB3C3",
"energy": -223.16174203,
"energy_per_atom": -3.9850311076785716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.08974203,
"band_gap": 1.565,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0171066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.821000Z",
"spacegroup": 61
},
{
"id": "mp-4037",
"created_at": "2022-09-04T14:43:41.402603Z",
"structure_string": "Tm1 Ni1 C2\n1.0\n2.251024 -2.981439 0.000000\n2.251024 2.981439 0.000000\n0.000000 0.000000 3.505623\nTm Ni C\n1 1 2\ndirect\n0.996984 0.003016 0.000000 Tm\n0.385932 0.614068 0.500000 Ni\n0.850347 0.455262 0.500000 C\n0.544738 0.149653 0.500000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Ni",
"C"
],
"chemical_system": "C-Ni-Tm",
"density": 8.880615456362209,
"density_atomic": 0.08500779133941597,
"volume": 47.054510380453806,
"volume_molar": 7.084222122599349,
"formula_full": "Tm1 Ni1 C2",
"formula_reduced": "TmNiC2",
"formula_anonymous": "ABC2",
"energy": -30.10388153,
"energy_per_atom": -7.5259703825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.10388153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.715000Z",
"spacegroup": 38
}
]
}