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=structure_string&page=12148",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=structure_string&page=12146",
"results": [
{
"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
},
{
"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-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-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-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-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-675378",
"created_at": "2022-09-04T14:44:26.910947Z",
"structure_string": "Zr4 Cr4 F6\n1.0\n4.342411 -0.407256 2.839616\n3.069712 6.289718 3.830791\n1.461638 -1.230333 9.042466\nZr Cr F\n4 4 6\ndirect\n0.357774 0.332486 0.167514 Zr\n0.599281 0.782068 0.228187 Zr\n0.619791 0.271813 0.717932 Zr\n0.346719 0.686614 0.813386 Zr\n0.094724 0.033115 0.961757 Cr\n0.955864 0.465696 0.034304 Cr\n0.830245 0.905634 0.594366 Cr\n0.084468 0.538243 0.466885 Cr\n0.142608 0.102651 0.397349 F\n0.387266 0.377156 0.567288 F\n0.276154 0.932712 0.122844 F\n0.039232 0.037152 0.759765 F\n0.633065 0.740235 0.462848 F\n0.632808 0.550424 0.949576 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"F"
],
"chemical_system": "Cr-F-Zr",
"density": 4.759670501810435,
"density_atomic": 0.05842258386660958,
"volume": 239.63335877038224,
"volume_molar": 10.307898695048731,
"formula_full": "Zr4 Cr4 F6",
"formula_reduced": "Zr2Cr2F3",
"formula_anonymous": "A2B2C3",
"energy": -101.31222145,
"energy_per_atom": -7.236587246428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.54422145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.5995749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.414000Z",
"spacegroup": 8
},
{
"id": "mp-1100811",
"created_at": "2022-09-04T14:39:10.679229Z",
"structure_string": "Zr4 Cr4 F6\n1.0\n4.805738 -0.340719 3.052790\n3.121093 6.040957 4.552230\n2.054781 -0.449507 9.236037\nZr Cr F\n4 4 6\ndirect\n0.564476 0.389267 0.110733 Zr\n0.390391 0.670104 0.342387 Zr\n0.415374 0.157613 0.829896 Zr\n0.578944 0.851124 0.648876 Zr\n0.931796 0.930278 0.043073 Cr\n0.121906 0.513923 0.986077 Cr\n0.014681 0.150259 0.349741 Cr\n0.878497 0.456927 0.569722 Cr\n0.496655 0.097633 0.402367 F\n0.234059 0.379226 0.626887 F\n0.246285 0.873113 0.120774 F\n0.864094 0.969569 0.840720 F\n0.484673 0.659280 0.530431 F\n0.778168 0.657683 0.842317 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"F"
],
"chemical_system": "Cr-F-Zr",
"density": 4.704850174668051,
"density_atomic": 0.05774969166559426,
"volume": 242.4255367642219,
"volume_molar": 10.428005044376423,
"formula_full": "Zr4 Cr4 F6",
"formula_reduced": "Zr2Cr2F3",
"formula_anonymous": "A2B2C3",
"energy": -102.58110643,
"energy_per_atom": -7.327221887857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.81310643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0702024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.658000Z",
"spacegroup": 8
},
{
"id": "mp-690241",
"created_at": "2022-09-04T14:41:20.155331Z",
"structure_string": "Zr4 Cr4 F6\n1.0\n4.971784 4.342601 0.000000\n-4.971784 4.342601 0.000000\n0.000000 0.369990 5.837562\nZr Cr F\n4 4 6\ndirect\n0.836280 0.836280 0.195780 Zr\n0.775572 0.314731 0.371160 Zr\n0.314731 0.775572 0.371160 Zr\n0.213363 0.213363 0.192392 Zr\n0.032742 0.533583 0.892628 Cr\n0.985163 0.985163 0.588801 Cr\n0.332766 0.332766 0.632246 Cr\n0.533583 0.032742 0.892628 Cr\n0.608234 0.608234 0.350119 F\n0.427151 0.801768 0.700905 F\n0.801768 0.427151 0.700905 F\n0.289572 0.578274 0.082773 F\n0.578274 0.289572 0.082773 F\n0.026800 0.026800 0.945729 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"F"
],
"chemical_system": "Cr-F-Zr",
"density": 4.524811395586866,
"density_atomic": 0.05553980535810478,
"volume": 252.07146315569534,
"volume_molar": 10.842927376448221,
"formula_full": "Zr4 Cr4 F6",
"formula_reduced": "Zr2Cr2F3",
"formula_anonymous": "A2B2C3",
"energy": -103.0425258,
"energy_per_atom": -7.360180414285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.2745258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1129138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.212000Z",
"spacegroup": 8
},
{
"id": "mp-1100804",
"created_at": "2022-09-04T14:40:00.408719Z",
"structure_string": "Zr4 Cr4 F6\n1.0\n5.063966 3.978226 0.000000\n-5.063966 3.978226 0.000000\n0.000000 0.319372 6.003296\nZr Cr F\n4 4 6\ndirect\n0.137723 0.137723 0.186167 Zr\n0.202929 0.674310 0.349523 Zr\n0.674310 0.202929 0.349523 Zr\n0.770412 0.770412 0.234549 Zr\n0.963984 0.501735 0.906448 Cr\n0.953266 0.953266 0.666829 Cr\n0.593467 0.593467 0.661631 Cr\n0.501735 0.963984 0.906448 Cr\n0.354291 0.354291 0.378343 F\n0.593765 0.224925 0.697643 F\n0.224925 0.593765 0.697643 F\n0.673256 0.421201 0.064139 F\n0.421201 0.673256 0.064139 F\n0.178737 0.178737 0.836973 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"F"
],
"chemical_system": "Cr-F-Zr",
"density": 4.7154612277599295,
"density_atomic": 0.05787993705525674,
"volume": 241.8800142549308,
"volume_molar": 10.404539234814285,
"formula_full": "Zr4 Cr4 F6",
"formula_reduced": "Zr2Cr2F3",
"formula_anonymous": "A2B2C3",
"energy": -104.48606265,
"energy_per_atom": -7.463290189285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.71806265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0161638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.491000Z",
"spacegroup": 8
},
{
"id": "mp-1215295",
"created_at": "2022-09-04T14:45:58.661825Z",
"structure_string": "Zr4 Cr4 Fe4\n1.0\n2.496717 -4.289886 0.000000\n2.496717 4.289886 0.000000\n0.000000 0.000000 8.290818\nZr Cr Fe\n4 4 4\ndirect\n0.332714 0.667286 0.186358 Zr\n0.665935 0.334065 0.310838 Zr\n0.665935 0.334065 0.689162 Zr\n0.332714 0.667286 0.813642 Zr\n0.833718 0.166282 0.000000 Cr\n0.168565 0.337688 0.500000 Cr\n0.662312 0.831435 0.500000 Cr\n0.169324 0.830676 0.500000 Cr\n0.998715 0.001285 0.247786 Fe\n0.998715 0.001285 0.752214 Fe\n0.834026 0.662641 0.000000 Fe\n0.337359 0.165974 0.000000 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Zr",
"density": 7.4449497053707185,
"density_atomic": 0.06756764760727549,
"volume": 177.59978961747774,
"volume_molar": 8.912757766856979,
"formula_full": "Zr4 Cr4 Fe4",
"formula_reduced": "ZrCrFe",
"formula_anonymous": "ABC",
"energy": -108.19329736,
"energy_per_atom": -9.016108113333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.19329736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6774737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.001000Z",
"spacegroup": 38
},
{
"id": "mp-1215323",
"created_at": "2022-09-04T14:39:31.494893Z",
"structure_string": "Zr4 Cr4 Fe4\n1.0\n-2.540389 -4.346258 0.000000\n-5.034594 -0.026663 0.000000\n0.000000 0.000000 -8.094804\nZr Cr Fe\n4 4 4\ndirect\n0.333532 0.333548 0.560848 Zr\n0.665866 0.665902 0.436560 Zr\n0.665866 0.665902 0.063440 Zr\n0.333532 0.333548 0.939152 Zr\n0.000246 0.000195 0.503402 Cr\n0.000246 0.000195 0.996598 Cr\n0.831353 0.338985 0.750000 Cr\n0.339007 0.831350 0.750000 Cr\n0.828922 0.828940 0.750000 Fe\n0.167304 0.665128 0.250000 Fe\n0.665123 0.167303 0.250000 Fe\n0.169002 0.169005 0.250000 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Zr",
"density": 7.487974546252557,
"density_atomic": 0.06795812536765122,
"volume": 176.57932638783655,
"volume_molar": 8.861546323446118,
"formula_full": "Zr4 Cr4 Fe4",
"formula_reduced": "ZrCrFe",
"formula_anonymous": "ABC",
"energy": -108.1895249,
"energy_per_atom": -9.015793741666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.1895249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8237279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.695000Z",
"spacegroup": 38
}
]
}