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=chemical_system&page=12150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=12148",
"results": [
{
"id": "mp-1245213",
"created_at": "2022-09-04T14:43:23.173315Z",
"structure_string": "Zn50 S50\n1.0\n13.355616 0.384137 0.836346\n0.328483 14.088752 0.199336\n0.812758 0.181746 12.590336\nZn S\n50 50\ndirect\n0.472200 0.504319 0.866015 Zn\n0.385436 0.140676 0.776850 Zn\n0.674467 0.330444 0.850539 Zn\n0.471457 0.092265 0.595979 Zn\n0.948479 0.889962 0.301012 Zn\n0.860305 0.608296 0.544602 Zn\n0.957665 0.159773 0.879217 Zn\n0.656738 0.709462 0.949528 Zn\n0.988060 0.352398 0.070921 Zn\n0.102542 0.169858 0.719001 Zn\n0.520484 0.326594 0.325946 Zn\n0.791098 0.545935 0.826884 Zn\n0.477666 0.070126 0.972187 Zn\n0.043816 0.109774 0.218653 Zn\n0.140936 0.652767 0.404299 Zn\n0.569741 0.311335 0.123426 Zn\n0.366993 0.255703 0.596722 Zn\n0.788213 0.134449 0.253687 Zn\n0.586026 0.082103 0.126088 Zn\n0.080891 0.901770 0.620189 Zn\n0.366997 0.806146 0.386842 Zn\n0.623065 0.877572 0.288040 Zn\n0.942708 0.059019 0.528303 Zn\n0.540952 0.923629 0.543550 Zn\n0.264991 0.367096 0.297943 Zn\n0.146394 0.116105 0.916607 Zn\n0.113499 0.825844 0.887650 Zn\n0.664288 0.467170 0.675220 Zn\n0.557265 0.260134 0.581217 Zn\n0.614209 0.951826 0.910227 Zn\n0.259520 0.691941 0.184176 Zn\n0.306007 0.641350 0.623721 Zn\n0.488195 0.985643 0.764928 Zn\n0.869025 0.525318 0.134002 Zn\n0.446490 0.194319 0.202561 Zn\n0.633707 0.763984 0.721238 Zn\n0.695639 0.437080 0.383527 Zn\n0.039490 0.576216 0.719505 Zn\n0.192111 0.415160 0.532945 Zn\n0.619749 0.543559 0.100472 Zn\n0.406487 0.544538 0.367471 Zn\n0.002347 0.258049 0.455296 Zn\n0.233565 0.432543 0.795760 Zn\n0.812882 0.796756 0.369221 Zn\n0.252542 0.225431 0.113064 Zn\n0.611328 0.688930 0.459017 Zn\n0.982387 0.491219 0.320984 Zn\n0.156125 0.553088 0.988190 Zn\n0.304766 0.802937 0.972214 Zn\n0.297529 0.888406 0.722444 Zn\n0.612909 0.609015 0.805272 S\n0.922141 0.146330 0.355452 S\n0.472276 0.928684 0.373976 S\n0.957225 0.871378 0.972298 S\n0.332044 0.365615 0.108837 S\n0.287540 0.191389 0.285159 S\n0.565088 0.489621 0.276322 S\n0.163716 0.709432 0.031471 S\n0.625813 0.174955 0.863384 S\n0.163050 0.575270 0.570848 S\n0.466278 0.832648 0.707153 S\n0.731693 0.080809 0.924631 S\n0.371136 0.380388 0.446385 S\n0.241525 0.936799 0.898870 S\n0.342005 0.554590 0.767220 S\n0.684160 0.811188 0.542596 S\n0.077477 0.954036 0.171876 S\n0.844235 0.417960 0.272262 S\n0.321303 0.151088 0.955251 S\n0.965833 0.641245 0.391437 S\n0.858017 0.284743 0.992381 S\n0.720349 0.831717 0.847952 S\n0.853230 0.060241 0.811319 S\n0.042755 0.490552 0.130140 S\n0.578620 0.423105 0.988588 S\n0.161952 0.052590 0.591443 S\n0.653325 0.275125 0.420375 S\n0.095502 0.379317 0.396252 S\n0.804668 0.399940 0.749589 S\n0.703584 0.548895 0.516131 S\n0.749844 0.247291 0.120772 S\n0.778814 0.589892 0.011329 S\n0.691130 0.726345 0.285868 S\n0.430131 0.671251 0.478051 S\n0.213353 0.794557 0.329129 S\n0.088400 0.212075 0.081015 S\n0.539906 0.706448 0.102728 S\n0.208650 0.308562 0.678080 S\n0.957696 0.194994 0.617784 S\n0.993866 0.992002 0.037639 S\n0.257642 0.551045 0.289614 S\n0.168659 0.784429 0.704918 S\n0.311609 -0.000007 0.581273 S\n0.713607 0.002767 0.202429 S\n0.887688 0.649815 0.710414 S\n0.538947 0.360701 0.724396 S\n0.070542 0.481681 0.861406 S\n0.944724 0.903682 0.537748 S\n0.310712 0.453454 0.976563 S\n0.401343 0.688261 0.045462 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.432845698471601,
"density_atomic": 0.042417629338491636,
"volume": 2357.510345568878,
"volume_molar": 14.197259144172028,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.8097738,
"energy_per_atom": -3.3480977380000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.6597738,
"band_gap": 0.8460999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.505000Z",
"spacegroup": 1
},
{
"id": "mp-561118",
"created_at": "2022-09-04T14:45:10.016412Z",
"structure_string": "Zn8 S8\n1.0\n1.926703 -3.337148 0.000000\n1.926703 3.337148 0.000000\n0.000000 0.000000 25.189619\nZn S\n8 8\ndirect\n0.333333 0.666667 0.750007 Zn\n0.333333 0.666667 0.125006 Zn\n0.000000 0.000000 0.000016 Zn\n0.666667 0.333333 0.875046 Zn\n0.666667 0.333333 0.250007 Zn\n0.333333 0.666667 0.375046 Zn\n0.000000 0.000000 0.500016 Zn\n0.666667 0.333333 0.625006 Zn\n0.000000 0.000000 0.593784 S\n0.666667 0.333333 0.968779 S\n0.333333 0.666667 0.218714 S\n0.666667 0.333333 0.343848 S\n0.333333 0.666667 0.843848 S\n0.333333 0.666667 0.468779 S\n0.666667 0.333333 0.718714 S\n0.000000 0.000000 0.093784 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9974775843503942,
"density_atomic": 0.049394449199216386,
"volume": 323.9230370900427,
"volume_molar": 12.191938279768364,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -60.16133882,
"energy_per_atom": -3.76008367625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.13733882,
"band_gap": 2.0338,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.944000Z",
"spacegroup": 186
},
{
"id": "mp-1245194",
"created_at": "2022-09-04T14:44:21.224689Z",
"structure_string": "Zn50 S50\n1.0\n13.020097 0.521879 0.184124\n0.540779 13.474172 0.827948\n0.194326 0.787727 14.477898\nZn S\n50 50\ndirect\n0.558033 0.950972 0.376042 Zn\n0.147438 0.609715 0.625182 Zn\n0.385402 0.667296 0.470216 Zn\n0.923926 0.321682 0.278158 Zn\n0.355363 0.558668 0.933087 Zn\n0.244490 0.002641 0.687648 Zn\n0.739380 0.095714 0.237642 Zn\n0.653730 0.532521 0.448436 Zn\n0.081655 0.413246 0.802080 Zn\n0.392276 0.225967 0.528452 Zn\n0.027492 0.889591 0.235179 Zn\n0.136491 0.004252 0.276991 Zn\n0.323955 0.841516 0.013258 Zn\n0.865940 -0.000458 0.019101 Zn\n0.032901 0.262407 0.041631 Zn\n0.188971 0.719009 0.010638 Zn\n0.074483 0.158439 0.752696 Zn\n0.621174 0.358498 0.193451 Zn\n0.877804 0.298734 0.805644 Zn\n0.512711 0.002445 0.602055 Zn\n0.642284 0.772113 0.487364 Zn\n0.397187 0.450875 0.345817 Zn\n0.611088 0.606229 0.926252 Zn\n0.373660 0.987275 0.891108 Zn\n0.648195 0.049457 0.775164 Zn\n0.651865 0.301031 0.409986 Zn\n0.788720 0.589266 0.168072 Zn\n0.976033 0.050563 0.871642 Zn\n0.862171 0.627778 0.570817 Zn\n0.887123 0.109313 0.718217 Zn\n0.232187 0.034719 0.438343 Zn\n0.571418 0.758732 0.055652 Zn\n0.999285 0.829230 0.720533 Zn\n0.197692 0.236981 0.285128 Zn\n0.443498 0.741869 0.252852 Zn\n0.209334 0.538343 0.110831 Zn\n0.495708 0.426439 0.083639 Zn\n0.107270 0.794913 0.470353 Zn\n0.837633 0.912220 0.882848 Zn\n0.665706 0.258961 0.623961 Zn\n0.159259 0.401885 0.530606 Zn\n0.194479 0.118218 0.937265 Zn\n0.192127 0.894210 0.900035 Zn\n0.942300 0.592815 0.362668 Zn\n0.175362 0.641538 0.237538 Zn\n0.703749 0.879212 0.197318 Zn\n0.848431 0.418909 0.952037 Zn\n0.338211 0.253003 0.921130 Zn\n0.913672 0.358378 0.521444 Zn\n0.810889 0.696669 0.922721 Zn\n0.184723 0.569551 0.943182 S\n0.568987 0.188867 0.522021 S\n0.241901 0.139282 0.769844 S\n-0.002150 0.720074 0.606318 S\n0.728526 0.604718 0.682559 S\n0.286531 0.078404 0.289295 S\n0.483304 0.031338 0.757069 S\n0.644320 0.939720 0.512126 S\n0.955735 0.772610 0.881333 S\n0.727793 0.195637 0.764741 S\n0.316076 0.389265 0.111952 S\n0.973075 0.240077 0.426130 S\n0.171161 0.864197 0.750254 S\n0.593449 0.669090 0.625074 S\n0.579319 0.451278 0.331274 S\n0.084413 -0.000079 0.994049 S\n0.919666 0.498913 0.241565 S\n0.602640 0.492930 0.821680 S\n0.151633 0.301454 0.927100 S\n0.738178 0.378783 0.524695 S\n0.129576 0.259491 0.441299 S\n0.770639 0.550131 0.016593 S\n0.519092 0.562348 0.557036 S\n0.963338 0.261616 0.665726 S\n0.192181 0.450154 0.682963 S\n0.909937 0.467190 0.805996 S\n0.357473 0.104183 0.004293 S\n0.592762 0.015124 0.229476 S\n0.049389 0.725852 0.326884 S\n0.852451 0.967197 0.177857 S\n0.769752 0.658880 0.429408 S\n0.670164 0.718620 0.191064 S\n0.339744 0.058970 0.555744 S\n0.477975 0.429739 0.895529 S\n0.339056 0.620823 0.320698 S\n0.079117 0.966916 0.450346 S\n0.472623 0.604597 0.033748 S\n0.251273 0.725555 0.554675 S\n-0.003276 0.502856 0.503263 S\n0.337264 0.386738 0.493576 S\n0.646433 0.777696 0.909229 S\n0.753321 0.911568 0.741086 S\n0.753121 0.251825 0.275905 S\n0.439779 0.853508 0.122257 S\n0.432739 0.332172 0.808601 S\n0.340553 0.334550 0.251129 S\n0.875090 0.246279 0.972012 S\n0.874912 0.962338 0.652817 S\n0.490421 0.796079 0.391645 S\n0.048732 0.233287 0.195686 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.2025577079918195,
"density_atomic": 0.039572097823449594,
"volume": 2527.033073812481,
"volume_molar": 15.218148875674228,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -336.14580275,
"energy_per_atom": -3.3614580275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.99580275,
"band_gap": 1.2368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.910000Z",
"spacegroup": 1
},
{
"id": "mp-557418",
"created_at": "2022-09-04T14:44:20.841463Z",
"structure_string": "Zn20 S20\n1.0\n1.926782 -3.337284 0.000000\n1.926782 3.337284 0.000000\n0.000000 0.000000 63.004247\nZn S\n20 20\ndirect\n0.000000 0.000000 0.550009 Zn\n0.333333 0.666667 0.699998 Zn\n0.333333 0.666667 0.199998 Zn\n0.666667 0.333333 0.400000 Zn\n0.666667 0.333333 0.900003 Zn\n0.000000 0.000000 0.850002 Zn\n0.333333 0.666667 0.949998 Zn\n0.666667 0.333333 0.750000 Zn\n0.666667 0.333333 0.100002 Zn\n0.000000 0.000000 0.650014 Zn\n0.333333 0.666667 0.800014 Zn\n0.666667 0.333333 0.599999 Zn\n0.000000 0.000000 0.999999 Zn\n0.000000 0.000000 0.450009 Zn\n0.333333 0.666667 0.050014 Zn\n0.000000 0.000000 0.150003 Zn\n0.333333 0.666667 0.300014 Zn\n0.000000 0.000000 0.349997 Zn\n0.666667 0.333333 0.249999 Zn\n0.333333 0.666667 0.499999 Zn\n0.333333 0.666667 0.337494 S\n0.000000 0.000000 0.587465 S\n0.333333 0.666667 0.837495 S\n0.000000 0.000000 0.037528 S\n0.333333 0.666667 0.737467 S\n0.333333 0.666667 0.087495 S\n0.666667 0.333333 0.287528 S\n0.666667 0.333333 0.437527 S\n0.000000 0.000000 0.887497 S\n0.333333 0.666667 0.987467 S\n0.666667 0.333333 0.637528 S\n0.000000 0.000000 0.487466 S\n0.666667 0.333333 0.937497 S\n0.333333 0.666667 0.237467 S\n0.000000 0.000000 0.387466 S\n0.666667 0.333333 0.787528 S\n0.000000 0.000000 0.187497 S\n0.333333 0.666667 0.537527 S\n0.666667 0.333333 0.137497 S\n0.000000 0.000000 0.687494 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9952348527940162,
"density_atomic": 0.04936673710137682,
"volume": 810.2621795290663,
"volume_molar": 12.19878224407107,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.40109748,
"energy_per_atom": -3.760027437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.34109748,
"band_gap": 2.0182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.155000Z",
"spacegroup": 156
},
{
"id": "mp-1024087",
"created_at": "2022-09-04T14:42:11.820614Z",
"structure_string": "Zr63 S128\n1.0\n-7.360440 -12.754194 -0.005655\n-7.355575 12.751372 0.014206\n0.014189 -0.019658 -25.193701\nZr S\n63 128\ndirect\n0.999925 0.999938 0.000789 Zr\n0.000001 1.000002 0.750000 Zr\n0.999990 0.000054 0.499208 Zr\n0.996803 -0.000046 0.250035 Zr\n0.999929 0.249990 0.000793 Zr\n0.000001 0.250003 0.749997 Zr\n0.999986 0.249936 0.499203 Zr\n0.996750 0.246766 0.250017 Zr\n0.999984 0.499984 0.000375 Zr\n-0.000003 0.500003 0.749963 Zr\n0.999995 0.499982 0.498938 Zr\n0.999609 0.499253 0.250562 Zr\n0.999984 0.750006 0.000374 Zr\n-0.000003 0.750004 0.749963 Zr\n0.999990 0.750013 0.498939 Zr\n0.999614 0.750351 0.250552 Zr\n0.750041 0.750058 0.000797 Zr\n0.749997 0.749997 0.750001 Zr\n0.749958 0.750010 0.499204 Zr\n0.750028 0.753265 0.250018 Zr\n0.749990 0.999994 0.001110 Zr\n0.750000 1.000000 0.750000 Zr\n0.750011 0.000005 0.498891 Zr\n0.750042 0.249990 0.000796 Zr\n0.750003 0.250003 0.749999 Zr\n0.749959 0.249941 0.499202 Zr\n0.749971 0.246735 0.249982 Zr\n0.750032 0.500025 0.000552 Zr\n0.750000 0.500000 0.750000 Zr\n0.749968 0.499976 0.499448 Zr\n0.750000 0.500000 0.250000 Zr\n0.500005 0.500018 0.001061 Zr\n0.500003 0.499998 0.750037 Zr\n0.500015 0.500016 0.499625 Zr\n0.500391 0.500747 0.249438 Zr\n0.500014 0.750063 0.000796 Zr\n0.499999 0.749997 0.750002 Zr\n0.500072 0.750011 0.499207 Zr\n0.503249 0.753234 0.249984 Zr\n0.500009 0.999946 0.000792 Zr\n0.499998 -0.000002 0.750000 Zr\n0.500074 0.000062 0.499210 Zr\n0.503197 1.000045 0.249966 Zr\n0.500009 0.249987 0.001061 Zr\n0.500004 0.249996 0.750037 Zr\n0.500015 0.249994 0.499626 Zr\n0.500385 0.249648 0.249448 Zr\n0.249977 0.249994 0.001055 Zr\n0.250001 0.249997 0.750037 Zr\n0.249983 0.249988 0.499627 Zr\n0.249293 0.249644 0.249444 Zr\n0.249984 0.500027 0.000554 Zr\n0.250000 0.500000 0.750000 Zr\n0.250016 0.499972 0.499446 Zr\n0.250001 0.500001 0.250000 Zr\n0.250018 0.750012 0.000372 Zr\n0.249999 0.750003 0.749963 Zr\n0.250022 0.750006 0.498945 Zr\n0.250707 0.750355 0.250556 Zr\n0.249975 0.999955 0.000550 Zr\n0.250000 1.000000 0.750000 Zr\n0.250024 0.000045 0.499450 Zr\n0.250000 0.000000 0.250000 Zr\n0.916464 0.083155 0.942870 S\n0.916658 0.083256 0.692030 S\n0.916835 0.083339 0.441165 S\n0.921631 0.085810 0.193057 S\n0.916488 0.332921 0.942618 S\n0.916644 0.333237 0.692018 S\n0.916497 0.332919 0.441130 S\n0.917559 0.335071 0.191598 S\n0.916494 0.583177 0.942384 S\n0.916632 0.583243 0.692007 S\n0.916301 0.583093 0.441222 S\n0.916871 0.583364 0.192203 S\n0.916482 0.833432 0.942610 S\n0.916646 0.833269 0.692019 S\n0.916496 0.833436 0.441129 S\n0.917585 0.832343 0.191591 S\n0.666766 0.833459 0.942871 S\n0.666659 0.833256 0.692031 S\n0.666594 0.833092 0.441165 S\n0.664138 0.828370 0.193124 S\n0.666749 0.083159 0.942867 S\n0.666659 0.083256 0.692031 S\n0.666578 0.083345 0.441171 S\n0.664109 0.085774 0.193128 S\n0.666377 0.332960 0.942791 S\n0.666634 0.333247 0.692043 S\n0.666381 0.333251 0.441531 S\n0.666388 0.333935 0.191642 S\n0.666365 0.583282 0.942791 S\n0.666635 0.583247 0.692042 S\n0.666382 0.582982 0.441529 S\n0.666397 0.582314 0.191626 S\n0.416976 0.583294 0.942790 S\n0.416674 0.583246 0.692046 S\n0.416667 0.582987 0.441532 S\n0.415991 0.582299 0.191625 S\n0.416997 0.833434 0.942612 S\n0.416684 0.833268 0.692021 S\n0.417002 0.833427 0.441127 S\n0.414820 0.832349 0.191598 S\n0.416966 0.083535 0.942784 S\n0.416669 0.083278 0.692043 S\n0.416679 0.083554 0.441533 S\n0.415970 0.083530 0.191635 S\n0.416656 0.333263 0.943056 S\n0.416662 0.333252 0.692078 S\n0.416676 0.333268 0.441720 S\n0.416688 0.333276 0.191624 S\n0.166621 0.332957 0.942791 S\n0.166673 0.333244 0.692045 S\n0.166935 0.333245 0.441530 S\n0.167646 0.333949 0.191633 S\n0.166739 0.583172 0.942387 S\n0.166669 0.583243 0.692008 S\n0.166857 0.583088 0.441227 S\n0.166533 0.583360 0.192203 S\n0.166739 0.833427 0.942384 S\n0.166671 0.833282 0.692008 S\n0.166847 0.833643 0.441229 S\n0.166538 0.833036 0.192204 S\n0.166624 0.083544 0.942788 S\n0.166670 0.083279 0.692043 S\n0.166947 0.083552 0.441530 S\n0.167646 0.083534 0.191625 S\n0.833340 0.916744 0.807969 S\n0.833251 0.916841 0.557133 S\n0.835890 0.914228 0.306872 S\n0.833421 0.916656 0.058829 S\n0.833341 0.166744 0.807969 S\n0.833231 0.166531 0.557129 S\n0.835862 0.171631 0.306876 S\n0.833412 0.166911 0.058835 S\n0.833365 0.416753 0.807958 S\n0.833635 0.416717 0.557209 S\n0.833601 0.417686 0.308374 S\n0.833619 0.417018 0.058471 S\n0.833365 0.666753 0.807957 S\n0.833624 0.667040 0.557209 S\n0.833611 0.666065 0.308358 S\n0.833622 0.666751 0.058470 S\n0.583357 0.666764 0.807982 S\n0.583511 0.667080 0.557382 S\n0.582440 0.664929 0.308401 S\n0.583506 0.667081 0.058867 S\n0.583341 0.916744 0.807970 S\n0.583534 0.916844 0.557130 S\n0.578368 0.914190 0.306943 S\n0.583166 0.916662 0.058836 S\n0.583354 0.166731 0.807981 S\n0.583519 0.166568 0.557390 S\n0.582415 0.167657 0.308409 S\n0.583504 0.166564 0.058871 S\n0.583368 0.416757 0.807993 S\n0.583505 0.416823 0.557616 S\n0.583128 0.416636 0.307797 S\n0.583699 0.416907 0.058778 S\n0.333329 0.416756 0.807991 S\n0.333261 0.416828 0.557613 S\n0.333467 0.416641 0.307797 S\n0.333141 0.416913 0.058773 S\n0.333327 0.666756 0.807955 S\n0.333379 0.667044 0.557209 S\n0.332357 0.666056 0.308370 S\n0.333064 0.666755 0.058470 S\n0.333330 0.916721 0.807957 S\n0.333376 0.916456 0.557212 S\n0.332354 0.916466 0.308375 S\n0.333053 0.916447 0.058470 S\n0.333329 0.166718 0.807992 S\n0.333262 0.166573 0.557616 S\n0.333462 0.166964 0.307796 S\n0.333154 0.166357 0.058771 S\n0.083315 0.166732 0.807979 S\n0.083010 0.166566 0.557388 S\n0.085180 0.167651 0.308402 S\n0.082999 0.166573 0.058873 S\n0.083326 0.416754 0.807954 S\n0.083022 0.416705 0.557209 S\n0.084009 0.417702 0.308375 S\n0.083332 0.417011 0.058468 S\n0.083339 0.666749 0.807922 S\n0.083344 0.666737 0.556943 S\n0.083312 0.666724 0.308376 S\n0.083325 0.666733 0.058279 S\n0.083330 0.916722 0.807957 S\n0.083034 0.916464 0.557216 S\n0.084029 0.916471 0.308365 S\n0.083321 0.916446 0.058467 S\n",
"nsites": 191,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.459885453803593,
"density_atomic": 0.04039676860871691,
"volume": 4728.1009491136765,
"volume_molar": 14.907481383796942,
"formula_full": "Zr63 S128",
"formula_reduced": "Zr63S128",
"formula_anonymous": "A63B128",
"energy": -1413.31475425,
"energy_per_atom": -7.399553687172776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1348.93075425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0737017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.075000Z",
"spacegroup": 164
},
{
"id": "mp-684749",
"created_at": "2022-09-04T14:42:42.420004Z",
"structure_string": "Zr24 S32\n1.0\n6.373144 0.035192 3.666188\n2.148447 6.009159 3.682060\n-0.003469 0.075257 29.335036\nZr S\n24 32\ndirect\n0.987864 0.000870 0.997644 Zr\n0.484859 0.002764 0.003407 Zr\n0.000000 0.500000 0.125000 Zr\n0.984332 0.016185 0.369732 Zr\n0.000000 0.000000 0.125000 Zr\n0.500000 0.500000 0.125000 Zr\n0.012136 0.999130 0.252356 Zr\n0.986000 0.534634 0.999120 Zr\n0.521875 0.005796 0.376273 Zr\n0.520909 0.460655 0.376861 Zr\n0.515141 0.997236 0.246593 Zr\n0.985842 0.995317 0.747602 Zr\n0.014158 0.004683 0.502398 Zr\n0.014000 0.465366 0.250880 Zr\n0.000000 0.000000 0.625000 Zr\n0.500000 0.500000 0.625000 Zr\n0.512857 0.990143 0.751983 Zr\n0.487143 0.009857 0.498017 Zr\n0.013823 0.469422 0.502384 Zr\n0.500000 0.000000 0.625000 Zr\n0.015668 0.983815 0.880268 Zr\n0.479091 0.539345 0.873139 Zr\n0.986177 0.530578 0.747616 Zr\n0.478125 0.994204 0.873727 Zr\n0.247265 0.255966 0.062465 S\n0.273644 0.230217 0.182234 S\n0.252320 0.744371 0.060420 S\n0.248743 0.739530 0.189938 S\n0.260980 0.236675 0.313113 S\n0.751257 0.260470 0.060062 S\n0.726356 0.769783 0.067766 S\n0.263659 0.743812 0.312972 S\n0.747680 0.255629 0.189580 S\n0.238195 0.262746 0.432917 S\n0.253808 0.749503 0.435790 S\n0.734474 0.267838 0.305513 S\n0.252767 0.252869 0.563767 S\n0.752735 0.744034 0.187535 S\n0.757664 0.241057 0.439591 S\n0.762087 0.735993 0.313988 S\n0.238596 0.255210 0.688074 S\n0.254612 0.738482 0.563355 S\n0.263336 0.741044 0.688959 S\n0.736664 0.258956 0.561041 S\n0.241295 0.259948 0.810694 S\n0.758705 0.740052 0.439306 S\n0.745388 0.261518 0.686645 S\n0.761404 0.744790 0.561926 S\n0.242336 0.758943 0.810409 S\n0.237913 0.264007 0.936012 S\n0.265526 0.732162 0.944487 S\n0.746192 0.250497 0.814210 S\n0.747233 0.747131 0.686233 S\n0.736341 0.256188 0.937028 S\n0.761805 0.737254 0.817083 S\n0.739020 0.763325 0.936887 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.76673582724221,
"density_atomic": 0.04999394894936321,
"volume": 1120.1355599398653,
"volume_molar": 12.045739307570154,
"formula_full": "Zr24 S32",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -441.74525475,
"energy_per_atom": -7.888308120535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.64925475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0720705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.974000Z",
"spacegroup": 2
},
{
"id": "mp-1925",
"created_at": "2022-09-04T14:47:10.563036Z",
"structure_string": "Zr1 S1\n1.0\n0.000000 2.623508 2.623508\n2.623508 0.000000 2.623508\n2.623508 2.623508 0.000000\nZr S\n1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 5.6688668086978575,
"density_atomic": 0.05537998342669354,
"volume": 36.114131428865434,
"volume_molar": 10.874219144488379,
"formula_full": "Zr1 S1",
"formula_reduced": "ZrS",
"formula_anonymous": "AB",
"energy": -15.87267105,
"energy_per_atom": -7.936335525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.36967105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.330000Z",
"spacegroup": 225
},
{
"id": "mp-1193856",
"created_at": "2022-09-04T14:39:22.828012Z",
"structure_string": "Zr21 S8\n1.0\n-9.459580 9.459580 1.604213\n9.459580 -9.459580 1.604213\n9.459580 9.459580 -1.604213\nZr S\n21 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.550328 0.914817 0.465145 Zr\n0.449672 0.085182 0.534855 Zr\n0.085183 0.550328 0.635510 Zr\n0.914817 0.449672 0.364490 Zr\n0.973175 0.730933 0.704108 Zr\n0.026825 0.269067 0.295892 Zr\n0.269067 0.973175 0.242242 Zr\n0.730933 0.026825 0.757758 Zr\n0.808333 0.612480 0.420813 Zr\n0.191667 0.387520 0.579187 Zr\n0.387520 0.808333 0.195853 Zr\n0.612480 0.191667 0.804147 Zr\n0.806320 0.806332 0.612652 Zr\n0.193680 0.193668 0.387348 Zr\n0.193668 0.806320 0.999988 Zr\n0.806332 0.193680 0.000012 Zr\n0.632410 0.546453 0.178863 Zr\n0.367590 0.453547 0.821137 Zr\n0.453547 0.632410 0.085957 Zr\n0.546453 0.367590 0.914043 Zr\n0.934448 0.864679 0.799127 S\n0.065552 0.135321 0.200873 S\n0.135321 0.934448 0.069770 S\n0.864679 0.065552 0.930230 S\n0.637593 0.793300 0.430893 S\n0.362407 0.206700 0.569107 S\n0.206700 0.637593 0.844293 S\n0.793300 0.362407 0.155707 S\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 6.28185595505751,
"density_atomic": 0.0505047547327413,
"volume": 574.2033627023999,
"volume_molar": 11.923908534686849,
"formula_full": "Zr21 S8",
"formula_reduced": "Zr21S8",
"formula_anonymous": "A8B21",
"energy": -240.27086671,
"energy_per_atom": -8.285202300344828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.24686671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0397498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.695000Z",
"spacegroup": 87
},
{
"id": "mp-1215375",
"created_at": "2022-09-04T14:41:17.713040Z",
"structure_string": "Zr5 S8\n1.0\n0.000000 5.295983 5.295983\n5.295983 0.000000 5.295983\n5.295983 5.295983 0.000000\nZr S\n5 8\ndirect\n0.077616 0.640795 0.640795 Zr\n0.640795 0.077616 0.640795 Zr\n0.640795 0.640795 0.077616 Zr\n0.640795 0.640795 0.640795 Zr\n0.250000 0.250000 0.250000 Zr\n0.847479 0.384174 0.384174 S\n0.384174 0.847479 0.384174 S\n0.384174 0.384174 0.847479 S\n0.384174 0.384174 0.384174 S\n0.362363 0.879212 0.879212 S\n0.879212 0.362363 0.879212 S\n0.879212 0.879212 0.362363 S\n0.879212 0.879212 0.879212 S\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.983359927701746,
"density_atomic": 0.04375962680715251,
"volume": 297.0774878243512,
"volume_molar": 13.761864986964838,
"formula_full": "Zr5 S8",
"formula_reduced": "Zr5S8",
"formula_anonymous": "A5B8",
"energy": -98.74775671,
"energy_per_atom": -7.595981285384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.72375671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.227895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.739000Z",
"spacegroup": 216
},
{
"id": "mp-1103820",
"created_at": "2022-09-04T14:40:39.946701Z",
"structure_string": "Zr6 S8\n1.0\n0.000000 5.390498 5.390498\n5.390498 0.000000 5.390498\n5.390498 5.390498 0.000000\nZr S\n6 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.857585 0.380805 0.380805 S\n0.380805 0.857585 0.380805 S\n0.380805 0.380805 0.857585 S\n0.380805 0.380805 0.380805 S\n0.392415 0.869195 0.869195 S\n0.869195 0.392415 0.869195 S\n0.869195 0.869195 0.392415 S\n0.869195 0.869195 0.869195 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.261034140165427,
"density_atomic": 0.044690104716411376,
"volume": 313.26845369549636,
"volume_molar": 13.47533374158444,
"formula_full": "Zr6 S8",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -106.4106337,
"energy_per_atom": -7.60075955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.3866337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.332000Z",
"spacegroup": 227
},
{
"id": "mp-1197374",
"created_at": "2022-09-04T14:41:24.801920Z",
"structure_string": "Zr24 S12\n1.0\n3.571626 0.000000 0.000000\n0.000000 12.403726 0.000000\n0.000000 0.000000 15.329950\nZr S\n24 12\ndirect\n0.500000 0.657722 0.477994 Zr\n0.500000 0.342278 0.522006 Zr\n0.000000 0.842278 0.977994 Zr\n0.000000 0.157722 0.022006 Zr\n0.500000 0.581456 0.250064 Zr\n0.500000 0.418544 0.749936 Zr\n0.000000 0.918544 0.750064 Zr\n0.000000 0.081456 0.249936 Zr\n0.500000 0.090451 0.418156 Zr\n0.500000 0.909549 0.581844 Zr\n0.000000 0.409549 0.918156 Zr\n0.000000 0.590451 0.081844 Zr\n0.500000 0.970248 0.109962 Zr\n0.500000 0.029752 0.890038 Zr\n0.000000 0.529752 0.609962 Zr\n0.000000 0.470248 0.390038 Zr\n0.500000 0.306057 0.292443 Zr\n0.500000 0.693943 0.707557 Zr\n0.000000 0.193943 0.792443 Zr\n0.000000 0.806057 0.207557 Zr\n0.500000 0.378756 0.080261 Zr\n0.500000 0.621244 0.919739 Zr\n0.000000 0.121244 0.580261 Zr\n0.000000 0.878756 0.419739 Zr\n0.500000 0.929816 0.292800 S\n0.500000 0.070184 0.707200 S\n0.000000 0.570184 0.792800 S\n0.000000 0.429816 0.207200 S\n0.500000 0.749189 0.085016 S\n0.500000 0.250811 0.914984 S\n0.000000 0.750811 0.585016 S\n0.000000 0.249189 0.414984 S\n0.500000 0.185009 0.149965 S\n0.500000 0.814991 0.850035 S\n0.000000 0.314991 0.649965 S\n0.000000 0.685009 0.350035 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 6.293975990797984,
"density_atomic": 0.05300826901364178,
"volume": 679.1393242955232,
"volume_molar": 11.360757240441469,
"formula_full": "Zr24 S12",
"formula_reduced": "Zr2S",
"formula_anonymous": "AB2",
"energy": -300.3078048,
"energy_per_atom": -8.341883466666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.2718048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.521000Z",
"spacegroup": 58
},
{
"id": "mp-27191",
"created_at": "2022-09-04T14:43:06.936721Z",
"structure_string": "Zr36 S8\n1.0\n-4.896082 4.896082 9.695738\n4.896082 -4.896082 9.695738\n4.896082 4.896082 -9.695738\nZr S\n36 8\ndirect\n0.574672 0.426272 0.148400 Zr\n0.176272 0.527873 0.351600 Zr\n0.176272 0.824672 0.648400 Zr\n0.175328 0.823728 0.351600 Zr\n0.472127 0.823728 0.648400 Zr\n0.573728 0.722127 0.148400 Zr\n0.573728 0.425328 0.851600 Zr\n0.277873 0.426272 0.851600 Zr\n0.521448 0.693566 0.827882 Zr\n0.443566 0.115685 0.672118 Zr\n0.443566 0.771448 0.327882 Zr\n0.228552 0.556434 0.672118 Zr\n0.884315 0.556434 0.327882 Zr\n0.306434 0.134315 0.827882 Zr\n0.306434 0.478552 0.172118 Zr\n0.865685 0.693566 0.172118 Zr\n0.987928 0.267650 0.720278 Zr\n0.017650 0.797372 0.779722 Zr\n0.017650 0.237928 0.220278 Zr\n0.762072 0.982350 0.779722 Zr\n0.202628 0.982350 0.220278 Zr\n0.732350 0.452628 0.720278 Zr\n0.732350 0.012072 0.279722 Zr\n0.547372 0.267650 0.279722 Zr\n0.134994 0.134994 0.000000 Zr\n0.884994 0.384994 0.500000 Zr\n0.615006 0.115006 0.500000 Zr\n0.865006 0.865006 0.000000 Zr\n0.375000 0.304128 0.429128 Zr\n0.054128 0.125000 0.429128 Zr\n0.695872 0.625000 0.570872 Zr\n0.875000 0.945872 0.570872 Zr\n0.375000 0.945872 0.070872 Zr\n0.695872 0.125000 0.070872 Zr\n0.054128 0.625000 0.929128 Zr\n0.875000 0.304128 0.929128 Zr\n0.022117 0.522117 0.044235 S\n0.272117 0.727883 0.000000 S\n0.727883 0.272117 0.000000 S\n0.477883 0.977883 0.955765 S\n0.727883 0.727883 0.455765 S\n0.477883 0.522117 0.500000 S\n0.022117 0.977883 0.500000 S\n0.272117 0.272117 0.544235 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 6.32391132544513,
"density_atomic": 0.047327596335095604,
"volume": 929.6901471282192,
"volume_molar": 12.724374839071013,
"formula_full": "Zr36 S8",
"formula_reduced": "Zr9S2",
"formula_anonymous": "A2B9",
"energy": -371.65725307,
"energy_per_atom": -8.44675575159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.63325307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2874461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.700000Z",
"spacegroup": 141
}
]
}