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_reduced&page=12129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=12127",
"results": [
{
"id": "mp-1239126",
"created_at": "2022-09-04T14:41:53.226728Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n6.443322 -0.017241 0.594265\n-0.070451 7.338733 1.167580\n0.014382 -0.038266 12.559743\nZr Cr Cu S\n4 4 4 16\ndirect\n0.137597 0.701358 0.697873 Zr\n0.862403 0.298642 0.302127 Zr\n0.242776 0.878779 0.001425 Zr\n0.757224 0.121221 0.998575 Zr\n0.366855 0.559918 0.295398 Cr\n0.633145 0.440082 0.704602 Cr\n0.364865 0.042200 0.300885 Cr\n0.635135 0.957800 0.699115 Cr\n0.124538 0.199617 0.699130 Cu\n0.875462 0.800383 0.300870 Cu\n0.258170 0.374064 0.997298 Cu\n0.741830 0.625936 0.002702 Cu\n0.098297 0.641098 0.894709 S\n0.901703 0.358902 0.105291 S\n0.105675 0.154508 0.887122 S\n0.894325 0.845492 0.112878 S\n0.191404 0.780099 0.363428 S\n0.808596 0.219901 0.636572 S\n0.209704 0.285928 0.370420 S\n0.790296 0.714072 0.629580 S\n0.321383 0.982564 0.626820 S\n0.678617 0.017436 0.373180 S\n0.324926 0.451791 0.631137 S\n0.675074 0.548209 0.368863 S\n0.398182 0.102205 0.114135 S\n0.601818 0.897795 0.885865 S\n0.401638 0.591196 0.114850 S\n0.598362 0.408804 0.885150 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 3.7456020160084593,
"density_atomic": 0.04712940217313351,
"volume": 594.1089576553471,
"volume_molar": 12.77788489206207,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -183.82868729,
"energy_per_atom": -6.565310260357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.78068729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0041427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.305000Z",
"spacegroup": 2
},
{
"id": "mp-1239256",
"created_at": "2022-09-04T14:44:21.587095Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n3.557704 0.000000 0.000000\n0.000000 11.163547 0.000000\n0.000000 0.000000 12.807446\nZr Cr Cu S\n4 4 4 16\ndirect\n0.500000 0.940342 0.867320 Zr\n0.500000 0.440342 0.132680 Zr\n0.500000 0.910641 0.338710 Zr\n0.500000 0.410641 0.661290 Zr\n0.000000 0.056013 0.636939 Cr\n0.000000 0.556013 0.363061 Cr\n0.000000 0.086226 0.157492 Cr\n0.000000 0.586226 0.842508 Cr\n0.500000 0.753651 0.092055 Cu\n0.000000 0.247804 0.404911 Cu\n0.000000 0.747804 0.595089 Cu\n0.500000 0.253651 0.907945 Cu\n0.000000 0.969733 0.466247 S\n0.500000 0.041631 0.042573 S\n0.500000 0.541631 0.957427 S\n0.000000 0.469733 0.533753 S\n0.500000 0.908168 0.669500 S\n0.000000 0.099377 0.819396 S\n0.000000 0.599377 0.180604 S\n0.500000 0.408168 0.330500 S\n0.000000 0.875057 0.196167 S\n0.500000 0.132684 0.281432 S\n0.500000 0.632684 0.718568 S\n0.000000 0.375057 0.803833 S\n0.000000 0.785333 0.926515 S\n0.500000 0.193341 0.585436 S\n0.500000 0.693341 0.414564 S\n0.000000 0.285333 0.073485 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.374749396671934,
"density_atomic": 0.05504571036677889,
"volume": 508.66815621837304,
"volume_molar": 10.940254417416826,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -184.05629565,
"energy_per_atom": -6.573439130357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.00829565,
"band_gap": 0.4518999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.010854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.675000Z",
"spacegroup": 26
},
{
"id": "mp-1239220",
"created_at": "2022-09-04T14:47:27.551097Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n6.514298 -0.022431 0.575677\n-0.079431 7.433970 1.157542\n-0.011319 -0.038425 12.452437\nZr Cr Cu S\n4 4 4 16\ndirect\n0.139297 0.702175 0.699867 Zr\n0.858299 0.289012 0.302584 Zr\n0.768331 0.110885 0.997630 Zr\n0.365876 0.564788 0.296463 Zr\n0.242524 0.881289 0.999247 Cr\n0.633754 0.439273 0.703959 Cr\n0.374934 0.044774 0.293075 Cr\n0.635321 0.959462 0.701102 Cr\n0.125644 0.199219 0.702544 Cu\n0.872251 0.803640 0.294662 Cu\n0.256645 0.371850 0.993229 Cu\n0.746477 0.631814 0.000059 Cu\n0.101420 0.655487 0.897775 S\n0.893664 0.360013 0.105177 S\n0.114099 0.145411 0.891705 S\n0.911173 0.842352 0.107214 S\n0.176149 0.795636 0.374123 S\n0.808843 0.219019 0.638149 S\n0.199570 0.271061 0.376567 S\n0.788450 0.713658 0.635017 S\n0.322252 0.982920 0.630792 S\n0.677360 0.012635 0.375215 S\n0.324195 0.451178 0.631820 S\n0.696378 0.544082 0.377310 S\n0.386379 0.093366 0.105651 S\n0.581801 0.897493 0.887280 S\n0.396714 0.608462 0.097281 S\n0.602199 0.409047 0.884504 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 3.6882126881143096,
"density_atomic": 0.046407295365413576,
"volume": 603.3534119910776,
"volume_molar": 12.976711339416218,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -183.59193866,
"energy_per_atom": -6.556854952142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.54393866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0145181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.557000Z",
"spacegroup": 1
},
{
"id": "mp-1239133",
"created_at": "2022-09-04T14:47:18.520881Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.613521 3.624790 5.111258\n3.613521 -3.624790 5.111258\n3.613521 3.624790 -5.111258\nZr Cr Cu S\n2 2 2 8\ndirect\n0.988849 0.229764 0.740915 Zr\n0.011151 0.752065 0.240915 Zr\n0.500000 0.749766 0.249766 Cr\n0.000000 0.749766 0.749766 Cr\n0.375217 0.388198 0.512981 Cu\n0.624783 0.137764 0.012981 Cu\n0.240730 0.979253 0.742452 S\n0.736802 0.979253 0.238523 S\n0.753295 0.526343 0.273048 S\n0.742926 0.976989 0.734063 S\n0.759270 0.501722 0.738523 S\n0.246705 0.519753 0.773048 S\n0.257074 0.991136 0.234063 S\n0.263198 0.501722 0.242452 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.154861068305127,
"density_atomic": 0.05227894405885679,
"volume": 267.7942382355407,
"volume_molar": 11.519247124081431,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -93.58843427,
"energy_per_atom": -6.684888162142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.56443427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6724588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.549000Z",
"spacegroup": 46
},
{
"id": "mp-1247017",
"created_at": "2022-09-04T14:47:17.971542Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.411400 0.000000 0.000000\n0.000000 3.564456 0.000000\n0.000000 0.000000 12.729618\nZr Cr Cu S\n4 4 4 16\ndirect\n0.938114 0.750000 0.888433 Zr\n0.561886 0.250000 0.388433 Zr\n0.107925 0.250000 0.576344 Zr\n0.392075 0.750000 0.076344 Zr\n0.040495 0.250000 0.118352 Cr\n0.459505 0.750000 0.618352 Cr\n0.927395 0.750000 0.407043 Cr\n0.572605 0.250000 0.907043 Cr\n0.266176 0.250000 0.359578 Cu\n0.711943 0.750000 0.688151 Cu\n0.233824 0.750000 0.859578 Cu\n0.788057 0.250000 0.188151 Cu\n0.084882 0.750000 0.718983 S\n0.953252 0.250000 0.288800 S\n0.415118 0.250000 0.218983 S\n0.546748 0.750000 0.788800 S\n0.090250 0.250000 0.937613 S\n0.890116 0.750000 0.078975 S\n0.409750 0.750000 0.437613 S\n0.609884 0.250000 0.578975 S\n0.136371 0.750000 0.429242 S\n0.893764 0.250000 0.532888 S\n0.363629 0.250000 0.929242 S\n0.606236 0.750000 0.032888 S\n0.172557 0.750000 0.149604 S\n0.792329 0.250000 0.825994 S\n0.327443 0.250000 0.649604 S\n0.707671 0.750000 0.325994 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.297740336249192,
"density_atomic": 0.054076736363634186,
"volume": 517.7827266001502,
"volume_molar": 11.136287366723932,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -185.26841461,
"energy_per_atom": -6.616729093214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.22041461,
"band_gap": 0.2794999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.009278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.103000Z",
"spacegroup": 31
},
{
"id": "mp-1239248",
"created_at": "2022-09-04T14:42:58.411023Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n6.941699 0.000000 0.000000\n0.000000 7.196391 0.000000\n0.000000 0.000000 12.410583\nZr Cr Cu S\n4 4 4 16\ndirect\n0.073985 0.250000 0.023446 Zr\n0.926015 0.750000 0.976554 Zr\n0.426015 0.750000 0.523446 Zr\n0.573985 0.250000 0.476554 Zr\n0.003878 0.750000 0.229505 Cr\n0.996122 0.250000 0.770495 Cr\n0.496122 0.250000 0.729505 Cr\n0.503878 0.750000 0.270495 Cr\n0.176741 0.250000 0.379359 Cu\n0.823259 0.750000 0.620641 Cu\n0.323259 0.750000 0.879359 Cu\n0.676741 0.250000 0.120641 Cu\n0.126079 0.498126 0.871970 S\n0.873921 0.501874 0.128030 S\n0.373921 0.501874 0.371970 S\n0.626079 0.498126 0.628030 S\n0.626079 0.001874 0.628030 S\n0.373921 0.998126 0.371970 S\n0.873921 0.998126 0.128030 S\n0.126079 0.001874 0.871970 S\n0.866798 0.250000 0.392109 S\n0.133202 0.750000 0.607891 S\n0.633202 0.750000 0.892109 S\n0.366798 0.250000 0.107891 S\n0.287146 0.750000 0.135024 S\n0.712854 0.250000 0.864976 S\n0.212854 0.250000 0.635024 S\n0.787146 0.750000 0.364976 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 3.5893434579369567,
"density_atomic": 0.045163263647238085,
"volume": 619.9729102551762,
"volume_molar": 13.334157617655425,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -180.84056704,
"energy_per_atom": -6.45859168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.79256704,
"band_gap": 0.0463999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0024282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.436000Z",
"spacegroup": 62
},
{
"id": "mp-1239236",
"created_at": "2022-09-04T14:40:26.879303Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n6.678921 0.000000 0.000000\n0.000000 7.259479 0.000000\n0.000000 0.000000 11.629426\nZr Cr Cu S\n4 4 4 16\ndirect\n0.704889 0.000000 0.309779 Zr\n0.295111 0.500000 0.809779 Zr\n0.818349 0.000000 0.008302 Zr\n0.181651 0.500000 0.508302 Zr\n0.807552 0.500000 0.729518 Cr\n0.192448 0.000000 0.229518 Cr\n0.649153 0.500000 0.964414 Cr\n0.350847 0.000000 0.464414 Cr\n0.959782 0.000000 0.628082 Cu\n0.580257 0.500000 0.409323 Cu\n0.040218 0.500000 0.128082 Cu\n0.419743 0.000000 0.909323 Cu\n0.941757 0.210553 0.166413 S\n0.594525 0.261866 0.836482 S\n0.058243 0.289447 0.666413 S\n0.405475 0.238134 0.336482 S\n0.405475 0.761866 0.336482 S\n0.058243 0.710553 0.666413 S\n0.594525 0.738134 0.836482 S\n0.941757 0.789447 0.166413 S\n0.643441 0.000000 0.542705 S\n0.908400 0.500000 0.382290 S\n0.356559 0.500000 0.042705 S\n0.091600 0.000000 0.882290 S\n0.976685 0.500000 0.914736 S\n0.473586 0.000000 0.105061 S\n0.023315 0.000000 0.414736 S\n0.526414 0.500000 0.605061 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 3.946550743756724,
"density_atomic": 0.04965785911163118,
"volume": 563.8583801419192,
"volume_molar": 12.127266192572236,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -181.202556,
"energy_per_atom": -6.471519857142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.154556,
"band_gap": 0.1696999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.646000Z",
"spacegroup": 31
},
{
"id": "mp-1246393",
"created_at": "2022-09-04T14:39:59.058858Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n7.037186 0.000000 0.000000\n0.000000 7.083518 0.000000\n0.000000 0.000000 12.132924\nZr Cr Cu S\n4 4 4 16\ndirect\n0.992066 0.750000 0.319971 Zr\n0.007934 0.250000 0.680029 Zr\n0.507934 0.250000 0.819971 Zr\n0.492066 0.750000 0.180029 Zr\n0.135658 0.250000 0.931196 Cr\n0.864341 0.750000 0.068804 Cr\n0.364341 0.750000 0.431196 Cr\n0.635659 0.250000 0.568804 Cr\n0.214814 0.250000 0.399667 Cu\n0.785186 0.750000 0.600333 Cu\n0.285186 0.750000 0.899667 Cu\n0.714814 0.250000 0.100333 Cu\n0.212545 0.480360 0.806925 S\n0.787455 0.519640 0.193075 S\n0.287455 0.519640 0.306925 S\n0.712545 0.480360 0.693075 S\n0.712545 0.019640 0.693075 S\n0.287455 0.980360 0.306925 S\n0.787455 0.980360 0.193075 S\n0.212545 0.019640 0.806925 S\n0.905972 0.250000 0.472473 S\n0.094028 0.750000 0.527527 S\n0.594028 0.750000 0.972473 S\n0.405972 0.250000 0.027527 S\n0.177082 0.750000 0.078452 S\n0.822918 0.250000 0.921548 S\n0.322918 0.250000 0.578452 S\n0.677082 0.750000 0.421548 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 3.6793764264191386,
"density_atomic": 0.04629611224201741,
"volume": 604.802404435761,
"volume_molar": 13.007875755352147,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -183.21933155,
"energy_per_atom": -6.543547555357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.17133155,
"band_gap": 0.2298999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0050925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.092000Z",
"spacegroup": 62
},
{
"id": "mp-1215284",
"created_at": "2022-09-04T14:40:57.394220Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.607522 3.626252 5.091313\n3.607522 -3.626252 5.091313\n3.607522 3.626252 -5.091313\nZr Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.627699 0.377699 0.250000 Cu\n0.372301 0.622301 0.750000 Cu\n0.239752 0.239438 0.000314 S\n0.739124 0.239438 0.499686 S\n0.747850 0.227014 0.979164 S\n0.747850 0.768686 0.520836 S\n0.760248 0.760562 0.999686 S\n0.260876 0.760562 0.500314 S\n0.252150 0.772986 0.020836 S\n0.252150 0.231314 0.479164 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.1763893238659495,
"density_atomic": 0.05254982543121712,
"volume": 266.4138250720682,
"volume_molar": 11.459868249957228,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -95.29242868,
"energy_per_atom": -6.8066020485714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.26842868,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9994855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.437000Z",
"spacegroup": 74
},
{
"id": "mp-1239137",
"created_at": "2022-09-04T14:42:57.010736Z",
"structure_string": "Zr8 Cr8 Cu8 S32\n1.0\n11.760433 0.000000 0.000000\n0.000000 7.059517 0.000000\n0.000000 0.000000 12.452601\nZr Cr Cu S\n8 8 8 32\ndirect\n0.094383 0.905006 0.684408 Zr\n0.905617 0.094994 0.184408 Zr\n0.405617 0.905006 0.184408 Zr\n0.594383 0.094994 0.684408 Zr\n0.113381 0.390570 0.337021 Zr\n0.886619 0.609430 0.837021 Zr\n0.386619 0.390570 0.837021 Zr\n0.613381 0.609430 0.337021 Zr\n0.161826 0.630010 0.950583 Cr\n0.838174 0.369990 0.450583 Cr\n0.338174 0.630010 0.450583 Cr\n0.661826 0.369990 0.950583 Cr\n0.155441 0.130165 0.960901 Cr\n0.844559 0.869835 0.460902 Cr\n0.344559 0.130165 0.460902 Cr\n0.655441 0.869835 0.960901 Cr\n0.108169 0.370412 0.684613 Cu\n0.891831 0.629588 0.184613 Cu\n0.391831 0.370412 0.184613 Cu\n0.608169 0.629588 0.684613 Cu\n0.127278 0.889609 0.307737 Cu\n0.872722 0.110391 0.807737 Cu\n0.372722 0.889609 0.807737 Cu\n0.627278 0.110391 0.307737 Cu\n0.031260 0.876164 0.888694 S\n0.968740 0.123836 0.388694 S\n0.468740 0.876164 0.388694 S\n0.531260 0.123836 0.888694 S\n0.027274 0.369905 0.149165 S\n0.972726 0.630095 0.649165 S\n0.472726 0.369905 0.649165 S\n0.527274 0.630095 0.149165 S\n0.035495 0.384526 0.894392 S\n0.964505 0.615474 0.394392 S\n0.464505 0.384526 0.394392 S\n0.535495 0.615474 0.894392 S\n0.037300 0.848156 0.143818 S\n0.962700 0.151844 0.643818 S\n0.462700 0.848156 0.643818 S\n0.537300 0.151844 0.143818 S\n0.214926 0.882681 0.510540 S\n0.785074 0.117319 0.010540 S\n0.285074 0.882681 0.010540 S\n0.714926 0.117319 0.510540 S\n0.221615 0.376080 0.519512 S\n0.778385 0.623920 0.019512 S\n0.278384 0.376080 0.019512 S\n0.721615 0.623920 0.519512 S\n0.237604 0.131119 0.786606 S\n0.762396 0.868881 0.286606 S\n0.262396 0.131119 0.286606 S\n0.737604 0.868881 0.786606 S\n0.241968 0.632670 0.779009 S\n0.758032 0.367330 0.279009 S\n0.258032 0.632670 0.279009 S\n0.741968 0.367330 0.779009 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.304863179651624,
"density_atomic": 0.054166360234481854,
"volume": 1033.8520025635924,
"volume_molar": 11.117861222224702,
"formula_full": "Zr8 Cr8 Cu8 S32",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -368.56679906,
"energy_per_atom": -6.581549983214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.47079906,
"band_gap": 0.0906000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0074718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.434000Z",
"spacegroup": 29
},
{
"id": "mp-1239125",
"created_at": "2022-09-04T14:42:39.665664Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.541349 -6.133854 -0.000102\n-5.255953 3.034545 0.134033\n0.113430 -0.065630 -5.967301\nZr Cr Cu S\n2 2 2 8\ndirect\n0.764101 0.499996 0.499985 Zr\n0.483719 0.999995 0.499993 Zr\n0.249086 0.500043 0.499987 Cr\n0.999628 0.999977 0.500032 Cr\n0.005514 0.000015 0.999996 Cu\n0.495882 0.000007 0.999975 Cu\n0.015921 0.312276 0.264577 S\n0.491687 0.332864 0.252566 S\n0.235151 0.813589 0.254565 S\n0.758306 0.833903 0.246365 S\n0.235148 0.186412 0.745433 S\n0.758283 0.166091 0.753637 S\n0.491679 0.667138 0.747429 S\n0.015896 0.687693 0.735460 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.339774526886309,
"density_atomic": 0.05460563566128834,
"volume": 256.3837931828169,
"volume_molar": 11.02842350806894,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -94.29002662,
"energy_per_atom": -6.735001901428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.26602662,
"band_gap": 0.2759999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0016604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.966000Z",
"spacegroup": 3
},
{
"id": "mp-1239257",
"created_at": "2022-09-04T14:45:28.666781Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n6.089321 0.000000 0.000000\n0.000000 7.116294 0.000000\n0.000000 0.000000 12.415917\nZr Cr Cu S\n4 4 4 16\ndirect\n0.500000 0.250000 0.250000 Zr\n0.500000 0.750000 0.750000 Zr\n0.500000 0.750000 0.250000 Zr\n0.500000 0.250000 0.750000 Zr\n0.995956 0.000000 0.243284 Cr\n0.995956 0.000000 0.756716 Cr\n0.004044 0.500000 0.256716 Cr\n0.004044 0.500000 0.743284 Cr\n0.361424 0.000000 0.000000 Cu\n0.638576 0.500000 0.500000 Cu\n0.029868 0.000000 0.500000 Cu\n0.970132 0.500000 0.000000 Cu\n0.850468 0.249112 0.366052 S\n0.850468 0.750888 0.633948 S\n0.149532 0.749112 0.133948 S\n0.149532 0.250888 0.866052 S\n0.149532 0.250888 0.133948 S\n0.149532 0.749112 0.866052 S\n0.850468 0.750888 0.366052 S\n0.850468 0.249112 0.633948 S\n0.669921 0.000000 0.129647 S\n0.669921 0.000000 0.870353 S\n0.330079 0.500000 0.370353 S\n0.330079 0.500000 0.629647 S\n0.308529 0.000000 0.363766 S\n0.308529 0.000000 0.636234 S\n0.691471 0.500000 0.136234 S\n0.691471 0.500000 0.863766 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.136053800093362,
"density_atomic": 0.052042299774829284,
"volume": 538.0238790589044,
"volume_molar": 11.571626899764066,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -186.36739095,
"energy_per_atom": -6.655978248214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.31939095,
"band_gap": 0.4735000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0040909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.077000Z",
"spacegroup": 59
}
]
}