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=68",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=66",
"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-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-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-1239122",
"created_at": "2022-09-04T14:41:27.251170Z",
"structure_string": "Zr1 Cr1 Cu1 S4\n1.0\n1.793693 6.540429 0.000000\n-1.793693 6.540429 0.000000\n0.000000 2.782777 5.404699\nZr Cr Cu S\n1 1 1 4\ndirect\n0.759113 0.759113 0.218861 Zr\n0.241585 0.241585 0.774388 Cr\n0.501275 0.501275 0.490470 Cu\n0.385179 0.385179 0.933772 S\n0.619045 0.619045 0.041730 S\n0.861026 0.861026 0.501737 S\n0.132777 0.132777 0.539042 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.3870429139867255,
"density_atomic": 0.05520039474573183,
"volume": 126.81068735547855,
"volume_molar": 10.909597273243486,
"formula_full": "Zr1 Cr1 Cu1 S4",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -47.11424664,
"energy_per_atom": -6.730606662857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.10224664,
"band_gap": 0.1493999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.889000Z",
"spacegroup": 8
},
{
"id": "mp-1239275",
"created_at": "2022-09-04T14:45:12.325933Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n3.582813 0.000000 0.000000\n0.000000 6.058640 0.000000\n0.000000 0.044846 11.694199\nZr Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.017857 0.244617 Zr\n0.000000 0.982143 0.755383 Zr\n0.500000 0.511954 0.742375 Cr\n0.500000 0.488046 0.257625 Cr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.182430 0.117096 S\n0.500000 0.817570 0.882904 S\n0.000000 0.656056 0.623235 S\n0.000000 0.343944 0.376765 S\n0.000000 0.643838 0.138544 S\n0.000000 0.356162 0.861456 S\n0.500000 0.174092 0.626490 S\n0.500000 0.825908 0.373510 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.383166476228271,
"density_atomic": 0.05515161909008649,
"volume": 253.84567544847474,
"volume_molar": 10.919245634771364,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -94.29614771,
"energy_per_atom": -6.735439122142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.27214771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0012661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.190000Z",
"spacegroup": 10
},
{
"id": "mp-1239134",
"created_at": "2022-09-04T14:41:50.168662Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.536533 0.000000 0.000000\n0.000000 3.557981 0.000000\n0.000000 0.000000 12.653777\nZr Cr Cu S\n4 4 4 16\ndirect\n0.149478 0.250000 0.674652 Zr\n0.850522 0.750000 0.325348 Zr\n0.350522 0.750000 0.174652 Zr\n0.649478 0.250000 0.825348 Zr\n0.110165 0.250000 0.064866 Cr\n0.889835 0.750000 0.935134 Cr\n0.389835 0.750000 0.564866 Cr\n0.610165 0.250000 0.435134 Cr\n0.109377 0.750000 0.485982 Cu\n0.890623 0.250000 0.514018 Cu\n0.390623 0.250000 0.985982 Cu\n0.609377 0.750000 0.014018 Cu\n0.994050 0.750000 0.630906 S\n0.005950 0.250000 0.369094 S\n0.505950 0.250000 0.130906 S\n0.494050 0.750000 0.869094 S\n0.020593 0.250000 0.889147 S\n0.979407 0.750000 0.110853 S\n0.479407 0.750000 0.389147 S\n0.520593 0.250000 0.610853 S\n0.215135 0.250000 0.235735 S\n0.784865 0.750000 0.764265 S\n0.284865 0.750000 0.735735 S\n0.715135 0.250000 0.264265 S\n0.242972 0.750000 0.001858 S\n0.757028 0.250000 0.998142 S\n0.257028 0.250000 0.501858 S\n0.742972 0.750000 0.498142 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.284386249317552,
"density_atomic": 0.05390870726418199,
"volume": 519.396613663629,
"volume_molar": 11.170998277677546,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -186.65409325,
"energy_per_atom": -6.666217616071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.60609325,
"band_gap": 0.9079999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0043924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.700000Z",
"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-1239274",
"created_at": "2022-09-04T14:47:29.015882Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n3.567859 0.000000 0.000000\n0.000000 11.246141 0.000000\n0.000000 0.000000 12.846097\nZr Cr Cu S\n4 4 4 16\ndirect\n0.000000 0.800389 0.115986 Zr\n0.500000 0.199611 0.615986 Zr\n0.000000 0.832718 0.583524 Zr\n0.500000 0.167282 0.083524 Zr\n0.500000 0.688599 0.884651 Cr\n0.000000 0.311401 0.384651 Cr\n0.500000 0.652038 0.408723 Cr\n0.000000 0.347962 0.908723 Cr\n0.500000 0.469721 0.673895 Cu\n0.000000 0.985753 0.359248 Cu\n0.000000 0.530279 0.173895 Cu\n0.500000 0.014247 0.859248 Cu\n0.000000 0.684620 0.289717 S\n0.500000 0.775038 0.710458 S\n0.500000 0.315380 0.789717 S\n0.000000 0.224962 0.210458 S\n0.500000 0.645505 0.066688 S\n0.000000 0.838871 0.920537 S\n0.000000 0.354495 0.566688 S\n0.500000 0.161129 0.420537 S\n0.000000 0.618648 0.529483 S\n0.500000 0.872173 0.438538 S\n0.500000 0.381352 0.029483 S\n0.000000 0.127827 0.938538 S\n0.000000 0.553222 0.841109 S\n0.500000 0.951983 0.177443 S\n0.500000 0.446778 0.341109 S\n0.000000 0.048017 0.677443 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.317231392973292,
"density_atomic": 0.0543219844832164,
"volume": 515.4450866693028,
"volume_molar": 11.086010235617644,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -184.81033223,
"energy_per_atom": -6.600369008214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.76233223,
"band_gap": 0.4152999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0078758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.818000Z",
"spacegroup": 31
},
{
"id": "mp-1239128",
"created_at": "2022-09-04T14:47:27.916601Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.622873 3.626170 5.053162\n3.622873 -3.626170 5.053162\n3.622873 3.626170 -5.053162\nZr Cr Cu S\n2 2 2 8\ndirect\n0.264502 0.250000 0.514502 Zr\n0.235498 0.750000 0.985498 Zr\n0.750000 0.748841 0.998841 Cr\n0.250000 0.751159 0.501159 Cr\n0.880230 0.130230 0.750000 Cu\n0.619770 0.369770 0.250000 Cu\n0.509185 0.515493 0.007681 S\n0.501771 0.526202 0.521433 S\n0.007812 0.501504 0.492319 S\n0.504768 0.980338 0.978567 S\n0.990815 0.998496 0.006308 S\n0.998229 0.519662 0.024431 S\n0.492188 0.984507 0.493692 S\n0.995232 0.973798 0.475569 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.1901855164656725,
"density_atomic": 0.0527234173682973,
"volume": 265.5366571215133,
"volume_molar": 11.422136615182927,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -95.2787186,
"energy_per_atom": -6.805622757142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.2547186,
"band_gap": 0.1884999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0015778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.112000Z",
"spacegroup": 24
},
{
"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-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-726391",
"created_at": "2022-09-04T14:39:59.307842Z",
"structure_string": "Zr2 Cr2 Cu4 P6 O24\n1.0\n8.844923 0.000000 0.000000\n4.350577 7.728568 0.000000\n4.325846 2.625864 7.344553\nZr Cr Cu P O\n2 2 4 6 24\ndirect\n0.862295 0.425466 0.854947 Zr\n0.141685 0.579100 0.145102 Zr\n0.643032 0.074321 0.643572 Cr\n0.356309 0.925993 0.355384 Cr\n0.214988 0.106486 0.728974 Cu\n0.610756 0.480064 0.352204 Cu\n0.385413 0.520699 0.647581 Cu\n0.858567 0.976528 0.115325 Cu\n0.539152 0.239223 0.261269 P\n0.260535 0.241366 0.964930 P\n0.967447 0.237876 0.530369 P\n0.033077 0.763805 0.465407 P\n0.737341 0.761597 0.037112 P\n0.456270 0.757814 0.741295 P\n0.473378 0.945145 0.692834 O\n0.867932 0.929704 0.501284 O\n0.723483 0.237586 0.094126 O\n0.687691 0.929639 0.880026 O\n0.384744 0.417251 0.205754 O\n0.569763 0.250376 0.413950 O\n0.097139 0.245224 0.936771 O\n0.418633 0.254824 0.775382 O\n0.004590 0.582634 0.622432 O\n0.779274 0.242224 0.559380 O\n0.051949 0.759109 0.283269 O\n0.799622 0.578230 0.007574 O\n0.205716 0.421802 0.995073 O\n0.961415 0.241250 0.710112 O\n0.218856 0.757190 0.447301 O\n0.995356 0.417833 0.374622 O\n0.579715 0.745882 0.224914 O\n0.900164 0.763904 0.063029 O\n0.432837 0.747713 0.584449 O\n0.625271 0.594643 0.785919 O\n0.309018 0.069665 0.120269 O\n0.282376 0.745225 0.908687 O\n0.128732 0.068854 0.496881 O\n0.505077 0.064956 0.313091 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Zr",
"Cr",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-O-P-Zr",
"density": 3.6727433031619365,
"density_atomic": 0.07568767045472301,
"volume": 502.0632788894185,
"volume_molar": 7.956567726050564,
"formula_full": "Zr2 Cr2 Cu4 P6 O24",
"formula_reduced": "ZrCrCu2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -299.45425087,
"energy_per_atom": -7.880375022894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.96825087,
"band_gap": 0.9956,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9986287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.222000Z",
"spacegroup": 1
}
]
}