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-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-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-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-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-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-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-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-1239224",
"created_at": "2022-09-04T14:40:10.074115Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.586541 0.000000 -0.027769\n0.000000 3.556520 0.000000\n-0.052836 0.000000 13.070204\nZr Cr Cu S\n4 4 4 16\ndirect\n0.387000 0.750000 0.569281 Zr\n0.841057 0.750000 0.341856 Zr\n0.347614 0.750000 0.159549 Zr\n0.662842 0.250000 0.841362 Zr\n0.113261 0.250000 0.058316 Cr\n0.893924 0.750000 0.939964 Cr\n0.608574 0.250000 0.439037 Cr\n0.148954 0.250000 0.664319 Cr\n0.069833 0.750000 0.467547 Cu\n0.908428 0.250000 0.519813 Cu\n0.396463 0.250000 0.978643 Cu\n0.601734 0.750000 0.019821 Cu\n0.009704 0.750000 0.631275 S\n0.000535 0.250000 0.359096 S\n0.504902 0.250000 0.126511 S\n0.502660 0.750000 0.867472 S\n0.019693 0.250000 0.893984 S\n0.986777 0.750000 0.104388 S\n0.481897 0.750000 0.384405 S\n0.535963 0.250000 0.616639 S\n0.217953 0.250000 0.226805 S\n0.792068 0.750000 0.773221 S\n0.265531 0.750000 0.728156 S\n0.707680 0.250000 0.276136 S\n0.248025 0.750000 0.991831 S\n0.759431 0.250000 0.008881 S\n0.241961 0.250000 0.503583 S\n0.745535 0.750000 0.508107 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.1317164959703945,
"density_atomic": 0.05198772522326591,
"volume": 538.58867414859,
"volume_molar": 11.583774312373508,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -186.47086639,
"energy_per_atom": -6.659673799642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.42286639,
"band_gap": 0.5248999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0060325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.058000Z",
"spacegroup": 6
},
{
"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-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-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
}
]
}