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=-spacegroup&page=10377",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10375",
"results": [
{
"id": "mp-1223803",
"created_at": "2022-09-04T14:40:19.837369Z",
"structure_string": "K6 Zn4 Sn5 S17\n1.0\n9.909119 4.940753 0.000000\n-9.909119 4.940753 0.000000\n0.000000 4.878994 9.887439\nK Zn Sn S\n6 4 5 17\ndirect\n0.250305 0.749695 0.500000 K\n0.583504 0.416496 0.000000 K\n0.508408 0.004044 0.981791 K\n0.995956 0.491592 0.018209 K\n0.990641 0.009359 0.500000 K\n0.508379 0.491621 0.500000 K\n0.025059 0.386807 0.362098 Zn\n0.750421 0.387623 0.636537 Zn\n0.613193 0.974941 0.637902 Zn\n0.612377 0.249579 0.363463 Zn\n0.998855 0.001145 0.000000 Sn\n0.974114 0.696208 0.276571 Sn\n0.971805 0.248796 0.723052 Sn\n0.751204 0.028195 0.276948 Sn\n0.303792 0.025886 0.723429 Sn\n0.171312 0.664500 0.222397 S\n0.886249 0.394916 0.778542 S\n0.886257 0.664272 0.506866 S\n0.171335 0.394980 0.493621 S\n0.605020 0.828665 0.506379 S\n0.335728 0.113743 0.493134 S\n0.605084 0.113751 0.221458 S\n0.335500 0.828688 0.777603 S\n0.139698 0.996053 0.143557 S\n0.139504 0.283178 0.856054 S\n0.716822 0.860496 0.143946 S\n0.003947 0.860302 0.856443 S\n0.741863 0.520982 0.220995 S\n0.743078 0.964606 0.779256 S\n0.035394 0.256922 0.220744 S\n0.479018 0.258137 0.779005 S\n0.749976 0.250024 0.500000 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Zn",
"Sn",
"S"
],
"chemical_system": "K-S-Sn-Zn",
"density": 2.8040980228766172,
"density_atomic": 0.03305277890241072,
"volume": 968.1485509730035,
"volume_molar": 18.21977140796707,
"formula_full": "K6 Zn4 Sn5 S17",
"formula_reduced": "K6Zn4Sn5S17",
"formula_anonymous": "A4B5C6D17",
"energy": -136.42912314,
"energy_per_atom": -4.263410098125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.87812314,
"band_gap": 1.6338,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.962000Z",
"spacegroup": 5
},
{
"id": "mp-1224996",
"created_at": "2022-09-04T14:40:20.290069Z",
"structure_string": "Gd8 Sb3 O8\n1.0\n0.000000 -3.804408 -0.000000\n6.516328 1.902203 -2.012600\n6.476389 -1.902203 13.338097\nGd Sb O\n8 3 8\ndirect\n0.367964 0.649017 0.910998 Gd\n0.629944 0.350983 0.089002 Gd\n0.714418 0.258550 0.830329 Gd\n0.286197 0.741450 0.169671 Gd\n0.787443 0.144509 0.569667 Gd\n0.212601 0.855491 0.430333 Gd\n0.469838 0.592475 0.652652 Gd\n0.530015 0.407525 0.347348 Gd\n0.096051 0.923531 0.733652 Sb\n0.906171 0.076469 0.266348 Sb\n0.955459 1.000000 0.000000 Sb\n0.317201 0.436286 0.798471 O\n0.679385 0.563714 0.201529 O\n0.897568 0.427250 0.632238 O\n0.102556 0.572750 0.367762 O\n0.349150 0.183279 0.485432 O\n0.651303 0.816721 0.514568 O\n0.765503 0.471864 0.934295 O\n0.227934 0.528136 0.065705 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Gd",
"Sb",
"O"
],
"chemical_system": "Gd-O-Sb",
"density": 7.647764378100551,
"density_atomic": 0.049967152986742175,
"volume": 380.2498014053609,
"volume_molar": 12.052199094869103,
"formula_full": "Gd8 Sb3 O8",
"formula_reduced": "Gd8Sb3O8",
"formula_anonymous": "A3B8C8",
"energy": -223.67176556000004,
"energy_per_atom": -11.772198187368422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.59976556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.5241786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.073000Z",
"spacegroup": 5
},
{
"id": "mp-1234193",
"created_at": "2022-09-04T14:40:20.809218Z",
"structure_string": "Mg1 Zr2 H12 O4 F12\n1.0\n6.917225 -0.043872 -0.000000\n2.793005 -6.669825 -0.000000\n1.396503 -3.334913 -6.659442\nMg Zr H O F\n1 2 12 4 12\ndirect\n0.250000 0.493163 0.013675 Mg\n0.250000 0.961028 0.077944 Zr\n0.750000 0.033826 0.932349 Zr\n0.111018 0.630492 0.492105 H\n0.656214 0.129723 0.510239 H\n0.843786 0.360040 0.510239 H\n0.388982 0.877401 0.492105 H\n0.455430 0.394809 0.391143 H\n0.922670 0.777672 0.610528 H\n0.577330 0.611800 0.610528 H\n0.044570 0.214048 0.391143 H\n0.037776 0.497403 0.735295 H\n0.578864 0.237125 0.265466 H\n0.921136 0.497409 0.265466 H\n0.462224 0.767301 0.735295 H\n0.959453 0.361428 0.399891 O\n0.507676 0.773208 0.597442 O\n0.992324 0.629350 0.597442 O\n0.540547 0.238682 0.399891 O\n0.214249 0.031545 0.346898 F\n0.679904 0.376715 0.652453 F\n0.820096 0.970831 0.652453 F\n0.285751 0.621558 0.346898 F\n0.056240 0.072459 0.821841 F\n0.581239 0.826018 0.179269 F\n0.918761 0.994713 0.179269 F\n0.443760 0.105700 0.821841 F\n0.110570 0.346044 0.950770 F\n0.523622 0.268471 0.056996 F\n0.976378 0.674533 0.056996 F\n0.389430 0.703184 0.950770 F\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Mg",
"Zr",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mg-O-Zr",
"density": 2.7681747293878303,
"density_atomic": 0.10116551376273694,
"volume": 306.42853327176465,
"volume_molar": 5.952760516912613,
"formula_full": "Mg1 Zr2 H12 O4 F12",
"formula_reduced": "MgZr2H12(OF3)4",
"formula_anonymous": "AB2C4D12E12",
"energy": -171.41869669,
"energy_per_atom": -5.529635377096774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.12669669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0351516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.239000Z",
"spacegroup": 5
},
{
"id": "mp-1074287",
"created_at": "2022-09-04T14:40:20.844161Z",
"structure_string": "Mg8 Si6\n1.0\n2.887370 7.096322 0.000000\n-2.887370 7.096322 0.000000\n0.000000 3.574356 6.415813\nMg Si\n8 6\ndirect\n0.077926 0.765761 0.231951 Mg\n0.703359 0.882850 0.691666 Mg\n0.609731 0.792701 0.315151 Mg\n0.117150 0.296641 0.308334 Mg\n0.752193 0.439385 0.070818 Mg\n0.560615 0.247807 0.929182 Mg\n0.234239 0.922074 0.768049 Mg\n0.207299 0.390269 0.684849 Mg\n0.306769 0.990644 0.058960 Si\n0.530116 0.211281 0.327976 Si\n0.685731 0.314269 0.500000 Si\n0.788719 0.469884 0.672024 Si\n0.009356 0.693231 0.941040 Si\n0.134348 0.865652 0.500000 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.292355882066921,
"density_atomic": 0.05324889370807869,
"volume": 262.9162603217798,
"volume_molar": 11.30941948393258,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.522313,
"energy_per_atom": -3.180165214285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.948313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.268000Z",
"spacegroup": 5
},
{
"id": "mp-530986",
"created_at": "2022-09-04T14:40:21.229343Z",
"structure_string": "Mg32 Si32 O96\n1.0\n5.780279 8.219744 0.000000\n-5.780279 8.219744 0.000000\n0.000000 0.007786 16.396520\nMg Si O\n32 32 96\ndirect\n0.999235 0.251589 0.122910 Mg\n0.002288 0.750043 0.123754 Mg\n0.752388 0.247612 0.000000 Mg\n0.748411 0.000765 0.877090 Mg\n0.709520 0.924316 0.055737 Mg\n0.837874 0.555384 0.068810 Mg\n0.940014 0.198846 0.308025 Mg\n0.752186 0.745539 0.250623 Mg\n0.497203 0.250474 0.626079 Mg\n0.244476 0.755524 0.500000 Mg\n0.444616 0.162126 0.931190 Mg\n0.192110 0.441061 0.562229 Mg\n0.313845 0.066272 0.561551 Mg\n0.430824 0.702826 0.808733 Mg\n0.566257 0.322478 0.316614 Mg\n0.254461 0.247814 0.749377 Mg\n0.001697 0.747884 0.621976 Mg\n0.252116 0.998303 0.378024 Mg\n0.249957 0.997712 0.876246 Mg\n0.247839 0.752161 0.000000 Mg\n0.933728 0.686155 0.438449 Mg\n0.075684 0.290480 0.944263 Mg\n0.163012 0.947379 0.186057 Mg\n0.297174 0.569176 0.191267 Mg\n0.052621 0.836988 0.813943 Mg\n0.243003 0.236476 0.251091 Mg\n0.749526 0.502797 0.373921 Mg\n0.745529 0.254471 0.500000 Mg\n0.558939 0.807890 0.437771 Mg\n0.677522 0.433743 0.683386 Mg\n0.801154 0.059986 0.691975 Mg\n0.763524 0.756997 0.748909 Mg\n0.060505 0.814911 0.315274 Si\n0.001630 0.499454 0.254524 Si\n0.805910 0.063317 0.191898 Si\n0.563751 0.320037 0.817774 Si\n0.499815 0.252295 0.127242 Si\n0.747705 0.500185 0.872758 Si\n0.500546 0.998370 0.745476 Si\n0.504179 0.998645 0.247698 Si\n0.562966 0.801758 0.943164 Si\n0.308935 0.565609 0.688922 Si\n0.679963 0.436249 0.182226 Si\n0.251435 0.500083 0.373898 Si\n0.503663 0.747952 0.125943 Si\n0.323727 0.062120 0.068884 Si\n0.434391 0.691065 0.311078 Si\n0.499804 0.500196 0.000000 Si\n0.001355 0.495821 0.752302 Si\n0.065634 0.313617 0.438919 Si\n0.185089 0.939495 0.684726 Si\n0.996755 0.251475 0.624223 Si\n0.252048 0.496337 0.874057 Si\n0.810916 0.562790 0.563190 Si\n0.198242 0.437034 0.056836 Si\n0.936683 0.194090 0.808102 Si\n0.995862 0.004138 0.500000 Si\n0.000546 0.999454 0.000000 Si\n0.937880 0.676273 0.931116 Si\n0.499917 0.748565 0.626102 Si\n0.748525 0.003245 0.375777 Si\n0.686383 0.934366 0.561081 Si\n0.497157 0.502843 0.500000 Si\n0.437210 0.189084 0.436810 Si\n0.093669 0.962556 0.317001 O\n0.949563 0.103433 0.187392 O\n0.148299 0.204626 0.368137 O\n0.831646 0.017524 0.990336 O\n0.890530 0.848505 0.340989 O\n0.890271 0.730523 0.024124 O\n0.020729 0.334613 0.234769 O\n0.926752 0.604697 0.178227 O\n0.821496 0.900831 0.167952 O\n0.605653 0.469885 0.815052 O\n0.896635 0.580245 0.328990 O\n0.684322 0.155859 0.125449 O\n0.625810 0.209431 0.893041 O\n0.452665 0.617469 0.686389 O\n0.522176 0.339882 0.034699 O\n0.628652 0.938921 0.318792 O\n0.598076 0.948911 0.941236 O\n0.790569 0.374190 0.106959 O\n0.648310 0.686526 0.870429 O\n0.737469 0.383663 0.273952 O\n0.615931 0.750775 0.039090 O\n0.568966 0.870806 0.178891 O\n0.648100 0.608640 0.167206 O\n0.331089 0.527575 0.469116 O\n0.391360 0.351900 0.832794 O\n0.467488 0.113390 0.070068 O\n0.598943 0.677532 0.327797 O\n0.660118 0.477824 0.965301 O\n0.376614 0.254252 0.525670 O\n0.522472 0.826555 0.723116 O\n0.761295 0.107431 0.289521 O\n0.419755 0.103365 0.671010 O\n0.322468 0.401057 0.672203 O\n0.395303 0.073248 0.821773 O\n0.209759 0.641718 0.611699 O\n0.249225 0.384069 0.960910 O\n0.134868 0.682841 0.381923 O\n0.345200 0.014917 0.273035 O\n0.400712 0.815421 0.919638 O\n0.530115 0.394347 0.184948 O\n0.361813 0.889243 0.085085 O\n0.441188 0.625630 0.069673 O\n0.392272 0.733400 0.212430 O\n0.269477 0.109729 0.975876 O\n0.011135 0.838336 0.512833 O\n0.129194 0.431034 0.821109 O\n0.124095 0.452406 0.434357 O\n0.317159 0.865132 0.618077 O\n0.206029 0.128540 0.139620 O\n0.382531 0.547335 0.313611 O\n0.374370 0.558812 0.930327 O\n0.482879 0.166379 0.221837 O\n0.244345 0.885000 0.775709 O\n0.101431 0.273404 0.538190 O\n0.061079 0.371348 0.681208 O\n0.151495 0.109470 0.659011 O\n0.962830 0.588836 0.559924 O\n0.099169 0.178504 0.832048 O\n0.161664 0.988865 0.487167 O\n0.368406 0.316297 0.365689 O\n0.266600 0.607728 0.787570 O\n0.313474 0.351690 0.129571 O\n0.104873 0.915721 0.924616 O\n0.184579 0.599288 0.080362 O\n0.084279 0.895127 0.075384 O\n0.726596 0.898569 0.461810 O\n0.982476 0.168354 0.009664 O\n0.115000 0.755655 0.224291 O\n0.833621 0.517121 0.778163 O\n0.900786 0.330996 0.420674 O\n0.037444 0.906331 0.682999 O\n0.110757 0.638187 0.914915 O\n0.173445 0.477528 0.276884 O\n0.841400 0.393228 0.588707 O\n0.929029 0.131903 0.569790 O\n0.892569 0.238705 0.710479 O\n0.745748 0.623386 0.474330 O\n0.844141 0.315678 0.874551 O\n0.683703 0.631594 0.634311 O\n0.896567 0.050437 0.812608 O\n0.868097 0.070971 0.430210 O\n0.985083 0.654800 0.726965 O\n0.051089 0.401924 0.058764 O\n0.871460 0.793971 0.860380 O\n0.795374 0.851701 0.631863 O\n0.603964 0.429221 0.425148 O\n0.886610 0.532512 0.929932 O\n0.669004 0.099214 0.579326 O\n0.570779 0.396036 0.574852 O\n0.472425 0.668911 0.530884 O\n0.616337 0.262531 0.726048 O\n0.606772 0.158600 0.411293 O\n0.665387 0.979271 0.765231 O\n0.358282 0.790241 0.388301 O\n0.547594 0.875905 0.565643 O\n0.411164 0.037170 0.440076 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.423695517262833,
"density_atomic": 0.10269072281772212,
"volume": 1558.076480618438,
"volume_molar": 5.864347425706028,
"formula_full": "Mg32 Si32 O96",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -1198.23374226,
"energy_per_atom": -7.488960889125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1132.28174226,
"band_gap": 4.5226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0958647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.145000Z",
"spacegroup": 5
},
{
"id": "mp-26251",
"created_at": "2022-09-04T14:40:21.267919Z",
"structure_string": "Li4 V4 P8 O28\n1.0\n-1.322819 -5.068235 3.803381\n5.243151 -0.002993 3.806459\n-3.937727 5.104958 10.590677\nLi V P O\n4 4 8 28\ndirect\n0.250315 0.749174 0.000539 Li\n0.500532 0.999827 0.249713 Li\n0.749961 0.250122 0.499783 Li\n0.000031 0.499767 0.750340 Li\n0.624581 0.874607 0.749882 V\n0.874309 0.124576 0.999437 V\n0.125243 0.375706 0.250282 V\n0.374823 0.625253 0.499891 V\n0.746604 0.666412 0.999077 P\n0.995642 0.917197 0.248851 P\n0.246525 0.166870 0.499063 P\n0.496797 0.416549 0.749002 P\n0.583426 0.503452 0.250825 P\n0.833073 0.753506 0.500901 P\n0.083095 0.003875 0.750767 P\n0.332872 0.254584 0.000968 P\n0.596402 0.653537 0.125006 O\n0.846653 0.903329 0.375052 O\n0.096603 0.153343 0.624933 O\n0.346542 0.403360 0.874869 O\n0.919154 0.805931 0.993470 O\n0.167729 0.057765 0.242663 O\n0.418805 0.306876 0.493072 O\n0.669220 0.556263 0.743276 O\n0.443736 0.330961 0.256616 O\n0.692990 0.581275 0.506913 O\n0.942786 0.831707 0.757132 O\n0.192123 0.082548 0.007447 O\n0.580600 0.769006 0.924336 O\n0.829370 0.018120 0.174280 O\n0.080400 0.268655 0.424342 O\n0.330968 0.518815 0.674159 O\n0.481026 0.669054 0.325797 O\n0.731277 0.919168 0.575805 O\n0.981818 0.169754 0.825507 O\n0.232229 0.420395 0.075726 O\n0.851232 0.445431 0.980655 O\n0.101026 0.695869 0.230331 O\n0.351225 0.945823 0.480357 O\n0.601456 0.195530 0.730519 O\n0.804564 0.398789 0.269431 O\n0.054239 0.648641 0.519680 O\n0.304275 0.898925 0.769683 O\n0.554316 0.149058 0.019623 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.1755368145763505,
"density_atomic": 0.09074003188619933,
"volume": 484.9017471713272,
"volume_molar": 6.6366967641719645,
"formula_full": "Li4 V4 P8 O28",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.1362431,
"energy_per_atom": -7.844005525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.1002431,
"band_gap": 1.8886,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.943000Z",
"spacegroup": 5
},
{
"id": "mp-1233435",
"created_at": "2022-09-04T14:40:21.578510Z",
"structure_string": "Ca1 Mn4 Co2 O12\n1.0\n5.091226 -0.017672 -0.355759\n2.516396 4.375087 -0.001888\n-0.736678 0.420713 10.584119\nCa Mn Co O\n1 4 2 12\ndirect\n0.499382 0.902765 0.249970 Ca\n0.410313 0.291646 0.984200 Mn\n0.260640 0.865227 0.515901 Mn\n0.589813 0.201828 0.515842 Mn\n0.739468 0.626028 0.984185 Mn\n0.067181 0.959993 0.971362 Co\n0.932775 0.527105 0.528501 Co\n0.958899 0.177524 0.606542 O\n0.117671 0.267788 0.080929 O\n0.041265 0.636164 0.893458 O\n0.392224 0.976877 0.889751 O\n0.882333 0.885033 0.419051 O\n0.242935 0.199845 0.415068 O\n0.310054 0.516872 0.608770 O\n0.457920 0.603111 0.083318 O\n0.757018 0.943198 0.085023 O\n0.690131 0.326707 0.891270 O\n0.541989 0.560666 0.416629 O\n0.607988 0.869122 0.610232 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mn-O",
"density": 4.030503769967155,
"density_atomic": 0.08095165262640866,
"volume": 234.70799401322753,
"volume_molar": 7.439181986552071,
"formula_full": "Ca1 Mn4 Co2 O12",
"formula_reduced": "CaMn4(CoO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -145.98327069,
"energy_per_atom": -7.68333003631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.79127069,
"band_gap": 1.1606999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9994654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.054000Z",
"spacegroup": 5
},
{
"id": "mp-765415",
"created_at": "2022-09-04T14:40:21.913697Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.907454 8.442444 0.000000\n-4.907454 8.442444 0.000000\n0.000000 0.162164 14.357385\nLi V P O\n6 6 16 58\ndirect\n0.918092 0.297885 0.196588 Li\n0.307552 0.918910 0.684033 Li\n0.307230 0.777037 0.200772 Li\n0.702115 0.081908 0.803412 Li\n0.222963 0.692770 0.799228 Li\n0.081090 0.692448 0.315967 Li\n0.573499 0.426501 0.500000 V\n0.437627 0.562373 0.000000 V\n0.569416 0.994053 0.006016 V\n0.430967 0.006056 0.491823 V\n0.993944 0.569033 0.508177 V\n0.005947 0.430584 0.993984 V\n0.914944 0.773481 0.915606 P\n0.775245 0.911913 0.410742 P\n0.915102 0.316848 0.409358 P\n0.654784 0.670349 0.618146 P\n0.668758 0.658918 0.117411 P\n0.772146 0.313363 0.909007 P\n0.686637 0.227854 0.090993 P\n0.324160 0.909079 0.904930 P\n0.683152 0.084898 0.590642 P\n0.321542 0.766664 0.411047 P\n0.233336 0.678458 0.588953 P\n0.329651 0.345216 0.381854 P\n0.341082 0.331242 0.882589 P\n0.090921 0.675840 0.095070 P\n0.226519 0.085056 0.084394 P\n0.088087 0.224755 0.589258 P\n0.019692 0.736082 0.187226 O\n0.916854 0.739918 0.416759 O\n0.746477 0.008528 0.681514 O\n0.745655 0.917367 0.914293 O\n0.905859 0.618158 0.928711 O\n0.809145 0.666765 0.575845 O\n0.904114 0.477768 0.431962 O\n0.003746 0.224493 0.675138 O\n0.914301 0.342575 0.916694 O\n0.667998 0.810986 0.074072 O\n0.618464 0.905828 0.427742 O\n0.817774 0.511956 0.077645 O\n0.654007 0.668708 0.721322 O\n0.655250 0.665260 0.220263 O\n0.658523 0.521521 0.573292 O\n0.482008 0.901439 0.931270 O\n0.508144 0.819374 0.576615 O\n0.746376 0.339355 0.419321 O\n0.793646 0.206354 0.000000 O\n0.764297 0.236051 0.175559 O\n0.763949 0.235703 0.824441 O\n0.619532 0.474760 0.928579 O\n0.516695 0.664631 0.073702 O\n0.660645 0.253624 0.580679 O\n0.479849 0.615740 0.426320 O\n0.343850 0.912795 0.414238 O\n0.796847 0.987477 0.505988 O\n0.775507 0.996254 0.324862 O\n0.232694 0.987237 0.165605 O\n0.657425 0.085699 0.083306 O\n0.525240 0.380468 0.071421 O\n0.340735 0.741946 0.915670 O\n0.478479 0.341477 0.426708 O\n0.384260 0.520151 0.573680 O\n0.237616 0.759485 0.675431 O\n0.240515 0.762384 0.324569 O\n0.210952 0.789048 0.500000 O\n0.258054 0.659265 0.084330 O\n0.488044 0.182226 0.922355 O\n0.522232 0.095886 0.568038 O\n0.335369 0.483305 0.926298 O\n0.334740 0.344750 0.779737 O\n0.331292 0.345993 0.278678 O\n0.180626 0.491856 0.423384 O\n0.381842 0.094141 0.071289 O\n0.333235 0.190855 0.424155 O\n0.087205 0.656150 0.585762 O\n0.987582 0.794477 0.011930 O\n0.012763 0.767306 0.834395 O\n0.098561 0.517992 0.068730 O\n0.189014 0.332002 0.925928 O\n0.094172 0.381536 0.572258 O\n0.260082 0.083146 0.583241 O\n0.263918 0.980308 0.812774 O\n0.205523 0.012418 0.988070 O\n0.082633 0.254345 0.085707 O\n0.991472 0.253523 0.318486 O\n0.012523 0.203153 0.494012 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4717170246056526,
"density_atomic": 0.07228841179345828,
"volume": 1189.6789245518123,
"volume_molar": 8.330713887042364,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.3034157200001,
"energy_per_atom": -7.631435066511629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.25741572,
"band_gap": 0.5936,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.588000Z",
"spacegroup": 5
},
{
"id": "mp-1173241",
"created_at": "2022-09-04T14:40:22.456807Z",
"structure_string": "Sr6 La14 Ga2 Co18 O60\n1.0\n4.761814 -0.006807 2.679670\n1.567470 4.496437 2.679670\n-0.225370 -0.159865 54.675131\nSr La Ga Co O\n6 14 2 18 60\ndirect\n0.245904 0.248250 0.025659 Sr\n0.251074 0.248403 0.124851 Sr\n0.249724 0.248009 0.225300 Sr\n0.251991 0.250276 0.324700 Sr\n0.251597 0.248926 0.425149 Sr\n0.251750 0.254096 0.524341 Sr\n0.749672 0.747965 0.074952 La\n0.752123 0.748800 0.175273 La\n0.753795 0.746205 0.275000 La\n0.751200 0.747877 0.374727 La\n0.247970 0.253154 0.624161 La\n0.752035 0.750328 0.475048 La\n0.252671 0.249487 0.724723 La\n0.750875 0.757031 0.573897 La\n0.250513 0.247329 0.825277 La\n0.746296 0.750960 0.674957 La\n0.246846 0.252030 0.925839 La\n0.753839 0.746161 0.775000 La\n0.749040 0.753704 0.875043 La\n0.742969 0.749125 0.976103 La\n0.499358 0.495823 0.250727 Ga\n0.004177 0.000642 0.299273 Ga\n-0.001755 0.996505 0.000614 Co\n0.001315 0.998483 0.099992 Co\n0.994536 -0.001856 0.200551 Co\n0.498664 0.498647 0.050251 Co\n0.499958 0.499881 0.150217 Co\n0.000119 0.000042 0.399783 Co\n0.501856 0.505464 0.349449 Co\n0.501517 0.498685 0.450008 Co\n0.503495 0.501755 0.549386 Co\n0.001353 0.001336 0.499749 Co\n0.003314 0.997770 0.799959 Co\n0.497667 0.500887 0.649876 Co\n0.992741 0.002505 0.600254 Co\n-0.000887 0.002333 0.900124 Co\n0.502230 0.496686 0.750041 Co\n-0.000626 -0.000004 0.699943 Co\n0.500004 0.500626 0.850057 Co\n0.497495 0.507259 0.949746 Co\n0.201090 0.739145 0.031018 O\n0.313094 0.200972 0.074107 O\n0.243283 0.721506 0.079133 O\n0.758443 0.291364 0.019167 O\n0.195442 0.744845 0.130583 O\n0.702076 0.785345 0.024908 O\n0.313220 0.217934 0.172886 O\n0.788492 0.260521 0.069710 O\n0.254905 0.719464 0.178663 O\n0.759927 0.288384 0.118586 O\n0.199591 0.754126 0.229179 O\n0.704700 0.771955 0.125207 O\n0.314109 0.185891 0.275000 O\n0.797094 0.248421 0.170336 O\n0.240920 0.706637 0.279347 O\n0.758452 0.302017 0.218149 O\n0.197983 0.741548 0.331851 O\n0.709540 0.789979 0.223674 O\n0.282066 0.186780 0.377114 O\n0.793363 0.259080 0.270653 O\n0.251579 0.702906 0.379664 O\n0.745874 0.300409 0.320821 O\n0.211616 0.740073 0.431414 O\n0.710021 0.790460 0.326326 O\n0.299028 0.186906 0.475893 O\n0.780536 0.245095 0.371337 O\n0.239479 0.711508 0.480290 O\n0.755155 0.304558 0.419417 O\n0.208636 0.741557 0.530833 O\n0.728045 0.795300 0.424793 O\n0.297919 0.188396 0.576948 O\n0.778494 0.256717 0.470867 O\n0.230424 0.702890 0.581246 O\n0.760855 0.298910 0.518982 O\n0.182101 0.750199 0.631019 O\n0.714655 0.797924 0.525092 O\n0.307034 0.186517 0.675582 O\n0.777156 0.259483 0.570864 O\n0.248752 0.691157 0.681430 O\n0.746447 0.309038 0.618705 O\n0.189405 0.753194 0.730772 O\n0.691417 0.812149 0.625019 O\n0.312137 0.187863 0.775000 O\n0.811941 0.245540 0.669183 O\n0.254727 0.684499 0.781220 O\n0.750226 0.308061 0.718631 O\n0.191939 0.749774 0.831369 O\n0.691705 0.810446 0.724781 O\n0.313483 0.192966 0.874418 O\n0.815501 0.245273 0.768780 O\n0.254460 0.688059 0.880817 O\n0.746806 0.310595 0.819228 O\n0.190962 0.753553 0.931295 O\n0.689554 0.808295 0.825219 O\n0.311604 0.202081 0.973052 O\n0.808843 0.251248 0.868570 O\n0.240517 0.722844 0.979136 O\n0.749801 0.317899 0.918981 O\n0.687851 0.808583 0.924981 O\n0.797110 0.269576 0.968754 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ga",
"Co",
"O"
],
"chemical_system": "Co-Ga-La-O-Sr",
"density": 6.542239337324168,
"density_atomic": 0.08508238973328094,
"volume": 1175.331350159337,
"volume_molar": 7.078010830300376,
"formula_full": "Sr6 La14 Ga2 Co18 O60",
"formula_reduced": "Sr3La7Ga(Co3O10)3",
"formula_anonymous": "AB3C7D9E30",
"energy": -754.5701863300001,
"energy_per_atom": -7.545701863300001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -683.86618633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0406046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.327000Z",
"spacegroup": 5
},
{
"id": "mp-756163",
"created_at": "2022-09-04T14:40:22.612330Z",
"structure_string": "Li4 Cu8 S6\n1.0\n1.898863 7.393806 0.000000\n-1.898863 7.393806 0.000000\n0.000000 3.139868 9.502993\nLi Cu S\n4 8 6\ndirect\n0.829266 0.844035 0.346908 Li\n0.313312 0.300033 0.854328 Li\n0.699967 0.686688 0.145672 Li\n0.155965 0.170734 0.653092 Li\n0.490477 0.475666 0.382049 Cu\n0.469762 0.469560 0.133318 Cu\n0.899733 0.898630 0.011562 Cu\n0.900840 0.891670 0.601062 Cu\n0.108330 0.099160 0.398938 Cu\n0.101370 0.100267 0.988438 Cu\n0.530440 0.530238 0.866682 Cu\n0.524334 0.509523 0.617951 Cu\n0.977953 0.963525 0.773157 S\n0.317906 0.316846 0.119246 S\n0.341112 0.332620 0.541870 S\n0.667380 0.658888 0.458130 S\n0.683154 0.682094 0.880754 S\n0.036475 0.022047 0.226843 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 4.533563260121122,
"density_atomic": 0.06745597386386112,
"volume": 266.84071059929244,
"volume_molar": 8.92751288737424,
"formula_full": "Li4 Cu8 S6",
"formula_reduced": "Li2Cu4S3",
"formula_anonymous": "A2B3C4",
"energy": -77.33714091,
"energy_per_atom": -4.296507828333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.31914091000002,
"band_gap": 0.1269999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.811000Z",
"spacegroup": 5
},
{
"id": "mp-1271729",
"created_at": "2022-09-04T14:40:22.645728Z",
"structure_string": "Fe12 O16\n1.0\n1.756432 4.941522 3.059892\n0.011397 0.014311 6.090709\n10.501013 0.001087 0.019429\nFe O\n12 16\ndirect\n0.499527 0.749661 0.750806 Fe\n0.500900 0.001324 0.496820 Fe\n0.000584 0.749690 0.249191 Fe\n0.500857 0.746524 0.246825 Fe\n0.500439 0.251605 0.752084 Fe\n0.131412 0.187997 0.062979 Fe\n0.130956 0.688141 0.562840 Fe\n0.869526 0.312876 0.437367 Fe\n0.868808 0.810742 0.937454 Fe\n0.499657 0.251084 0.249293 Fe\n0.498669 0.498887 0.002028 Fe\n0.998769 0.250303 0.750457 Fe\n0.256157 0.380112 0.125896 O\n0.267587 0.878401 0.625971 O\n0.736804 0.119093 0.381543 O\n0.738852 0.623652 0.866837 O\n0.746386 0.865092 0.131004 O\n0.727596 0.387840 0.634360 O\n0.741205 0.391017 0.131539 O\n0.729081 0.883376 0.627706 O\n0.264375 0.107260 0.379577 O\n0.264916 0.619515 0.861815 O\n0.258809 0.870774 0.132397 O\n0.271705 0.354113 0.623209 O\n0.251755 0.635749 0.371102 O\n0.273294 0.112359 0.863765 O\n0.730452 0.644144 0.378382 O\n0.740922 0.128670 0.866754 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.873158960067088,
"density_atomic": 0.08872527864095427,
"volume": 315.580862961366,
"volume_molar": 6.78740134969863,
"formula_full": "Fe12 O16",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -225.14360051,
"energy_per_atom": -8.040842875357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.07960051,
"band_gap": 0.1220999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9999609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.494000Z",
"spacegroup": 5
},
{
"id": "mp-1235718",
"created_at": "2022-09-04T14:40:22.815102Z",
"structure_string": "Li1 Ho2 Ta2 O8\n1.0\n4.865223 -0.151980 -1.741183\n-1.480251 4.863554 -1.966487\n0.074362 0.092937 6.579921\nLi Ho Ta O\n1 2 2 8\ndirect\n0.620557 0.870535 0.741516 Li\n0.374583 0.624575 0.249558 Ho\n0.613853 0.363814 0.728040 Ho\n0.855795 0.105868 0.212074 Ta\n0.165403 0.915379 0.831081 Ta\n0.026226 0.794253 0.063256 O\n0.536702 0.268754 0.063262 O\n0.965769 0.201265 0.931757 O\n0.465545 0.730043 0.931768 O\n0.229340 0.359338 0.425100 O\n0.695353 0.065317 0.425092 O\n0.792909 0.654533 0.588735 O\n0.295463 0.933828 0.588760 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Ho",
"Ta",
"O"
],
"chemical_system": "Ho-Li-O-Ta",
"density": 8.79992422896175,
"density_atomic": 0.08333532575856202,
"volume": 155.9962702691464,
"volume_molar": 7.226396135352328,
"formula_full": "Li1 Ho2 Ta2 O8",
"formula_reduced": "LiHo2Ta2O8",
"formula_anonymous": "AB2C2D8",
"energy": -117.75912008,
"energy_per_atom": -9.058393852307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.26312008,
"band_gap": 0.0807000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9962159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.854000Z",
"spacegroup": 5
}
]
}