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=12172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12170",
"results": [
{
"id": "mp-1245062",
"created_at": "2022-09-04T14:39:20.820060Z",
"structure_string": "Zn50 S50\n1.0\n13.267458 0.209941 -0.305277\n0.205095 13.266326 0.145047\n-0.302705 0.152314 13.489062\nZn S\n50 50\ndirect\n0.512142 0.858684 0.339616 Zn\n0.259316 0.607328 0.352269 Zn\n0.205504 0.735883 0.640932 Zn\n0.037370 0.173752 0.411628 Zn\n0.429459 0.518688 0.733078 Zn\n0.413700 0.155018 0.715199 Zn\n0.628075 0.055657 0.329922 Zn\n0.555871 0.683860 0.700337 Zn\n0.209471 0.623578 0.860174 Zn\n0.558178 0.479849 0.490522 Zn\n0.708727 0.683167 0.188075 Zn\n0.708708 0.732662 0.359043 Zn\n0.381145 0.765910 0.125952 Zn\n0.747281 0.119693 0.813748 Zn\n0.019498 0.221429 0.015139 Zn\n0.956546 0.881463 0.477134 Zn\n0.162786 0.277305 0.665865 Zn\n0.765899 0.280986 0.254636 Zn\n0.839268 0.336894 0.986322 Zn\n0.507224 0.086336 0.561877 Zn\n0.774834 0.910573 0.669793 Zn\n0.303982 0.550244 0.545939 Zn\n0.521767 0.647780 0.944297 Zn\n0.378044 0.849247 0.815384 Zn\n0.875405 0.320984 0.742718 Zn\n0.566744 0.246954 0.651118 Zn\n0.498969 0.284150 0.341615 Zn\n0.855503 0.149528 0.041611 Zn\n0.921904 0.621990 0.496324 Zn\n0.161289 0.731467 0.462578 Zn\n0.268258 0.121375 0.482356 Zn\n0.268621 0.821768 0.987170 Zn\n0.972195 0.084968 0.662935 Zn\n0.249554 0.282123 0.204417 Zn\n0.454106 0.538641 0.185200 Zn\n0.141216 0.520857 0.125517 Zn\n0.410837 0.209715 0.022418 Zn\n0.227964 0.788640 0.290484 Zn\n0.948669 0.882003 0.899222 Zn\n0.801334 0.546373 0.740777 Zn\n0.239504 0.421295 0.435015 Zn\n0.399862 0.386083 0.974562 Zn\n0.176220 0.006392 0.106589 Zn\n0.955782 0.648889 0.233762 Zn\n0.029715 0.791055 0.037366 Zn\n0.913262 0.606199 0.947390 Zn\n0.972441 0.384364 0.227548 Zn\n0.232244 0.142757 0.871679 Zn\n0.789027 0.343357 0.499983 Zn\n0.953448 0.695645 0.688997 Zn\n0.847996 0.705234 0.815273 S\n0.750555 0.250559 0.647291 S\n0.294066 0.270758 0.778865 S\n0.982152 0.736637 0.384709 S\n0.899839 0.440938 0.861298 S\n0.260443 0.107137 0.221155 S\n0.368583 0.026470 0.852638 S\n0.660458 0.902529 0.406284 S\n0.852066 0.795840 0.576074 S\n0.876678 0.999433 0.775378 S\n0.514423 0.264580 0.166793 S\n0.173533 0.070517 0.342930 S\n0.210565 0.799670 0.810727 S\n0.627534 0.524683 0.766702 S\n0.645965 0.370616 0.389549 S\n0.112487 0.077127 0.961770 S\n0.907111 0.287044 0.373786 S\n0.535989 0.407952 0.108520 S\n0.088184 0.621529 -0.013591 S\n0.813963 0.512418 0.565601 S\n0.169308 0.274625 0.498343 S\n0.718681 0.217322 0.944416 S\n0.449153 0.410541 0.601220 S\n0.022346 0.224318 0.741329 S\n0.179189 0.550688 0.697470 S\n0.649905 0.532276 0.919765 S\n0.839893 0.046343 0.177096 S\n0.483309 0.119455 0.394245 S\n0.107896 0.864493 0.173963 S\n0.703900 0.127997 0.200359 S\n0.628051 0.650738 0.514389 S\n0.858652 0.684809 0.097063 S\n0.344917 0.031727 0.607521 S\n0.373035 0.543932 0.891834 S\n0.288018 0.607128 0.173577 S\n0.369934 0.881132 0.251791 S\n0.448758 0.575267 0.364952 S\n0.496883 0.704446 0.433675 S\n0.064534 0.521058 0.283127 S\n0.028520 0.544571 0.642904 S\n0.536141 0.784583 0.836103 S\n0.603864 0.031728 0.792985 S\n0.023431 0.028744 0.516544 S\n0.539262 0.679672 0.113908 S\n0.419898 0.037996 0.001493 S\n0.344348 0.376456 0.309644 S\n0.817948 0.401685 0.144137 S\n0.611580 0.964207 0.655837 S\n0.386908 0.671999 0.638359 S\n0.111039 0.342558 0.113866 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.411736356054916,
"density_atomic": 0.04215679376915367,
"volume": 2372.0969044180606,
"volume_molar": 14.285101454765828,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.34630042,
"energy_per_atom": -3.3034630041999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.19630042,
"band_gap": 0.712,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.043000Z",
"spacegroup": 1
},
{
"id": "mp-761271",
"created_at": "2022-09-04T14:39:20.716125Z",
"structure_string": "Li8 V4 O4 F16\n1.0\n-5.048083 0.000000 0.000000\n0.143016 7.218609 0.000000\n-0.039235 -3.363904 -9.783839\nLi V O F\n8 4 4 16\ndirect\n0.492933 0.884683 0.138429 Li\n0.033203 0.852030 0.659913 Li\n0.035909 0.628607 0.313020 Li\n0.468039 0.639512 0.812956 Li\n0.476613 0.367772 0.157302 Li\n0.016277 0.383143 0.659003 Li\n0.997119 0.116246 0.361576 Li\n0.509569 0.118408 0.854060 Li\n0.517899 0.972779 0.499478 V\n0.013094 0.034393 0.005338 V\n0.535677 0.483878 0.489241 V\n0.968910 0.534479 0.000602 V\n0.649654 0.754913 0.499608 O\n0.840478 0.750581 0.999511 O\n0.153255 0.252955 0.009961 O\n0.789467 0.366754 0.400624 O\n0.650736 0.966211 0.322318 F\n0.176751 0.878472 0.415196 F\n0.840078 0.964316 0.826623 F\n0.274191 0.637682 0.117313 F\n0.315980 0.881046 0.914571 F\n0.794682 0.525085 0.166341 F\n0.227073 0.611111 0.614869 F\n0.307493 0.463908 0.332023 F\n0.703235 0.534972 0.670370 F\n0.185291 0.473314 0.837457 F\n0.673296 0.121192 0.088047 F\n0.337376 0.240308 0.503038 F\n0.704792 0.358324 0.894835 F\n0.155327 0.034398 0.179679 F\n0.815084 0.136598 0.580403 F\n0.340519 0.031929 0.676298 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.9215382576917404,
"density_atomic": 0.08975541830630425,
"volume": 356.52443723001824,
"volume_molar": 6.7095010793092325,
"formula_full": "Li8 V4 O4 F16",
"formula_reduced": "Li2VOF4",
"formula_anonymous": "ABC2D4",
"energy": -198.93349612,
"energy_per_atom": -6.21667175375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.99349612,
"band_gap": 2.0956,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8213608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.185000Z",
"spacegroup": 1
},
{
"id": "mp-849551",
"created_at": "2022-09-04T14:39:20.819506Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.908278 0.000000 0.000000\n-0.237339 5.882591 0.000000\n-0.060498 -0.497248 15.817420\nMn O F\n12 5 19\ndirect\n0.994876 0.142797 0.576877 Mn\n0.006670 0.853396 0.755502 Mn\n0.030957 0.169150 0.918443 Mn\n0.954176 0.199807 0.243795 Mn\n0.981656 0.825476 0.412726 Mn\n0.008266 0.836072 0.085895 Mn\n0.510007 0.346821 0.414938 Mn\n0.497620 0.347994 0.082157 Mn\n0.481852 0.320519 0.750335 Mn\n0.489892 0.644806 0.916992 Mn\n0.522694 0.680414 0.581869 Mn\n0.514512 0.646089 0.254006 Mn\n0.793418 0.886637 0.520419 O\n0.717489 0.606959 0.357942 O\n0.697381 0.408187 0.188299 O\n0.292845 0.374255 0.977044 O\n0.215412 0.116827 0.813585 O\n0.763852 0.102590 0.689513 F\n0.763707 0.109740 0.357391 F\n0.796216 0.125846 0.024939 F\n0.770145 0.896243 0.869861 F\n0.760119 0.901374 0.191613 F\n0.740351 0.391941 0.858883 F\n0.729540 0.613223 0.698777 F\n0.734049 0.384018 0.529767 F\n0.728169 0.605984 0.029842 F\n0.267580 0.611366 0.802296 F\n0.263239 0.381261 0.633080 F\n0.269157 0.606730 0.474351 F\n0.274660 0.625611 0.148735 F\n0.253674 0.376087 0.309451 F\n0.235812 0.104856 0.465380 F\n0.237108 0.897984 0.641578 F\n0.237247 0.876709 0.976571 F\n0.236493 0.127812 0.139385 F\n0.229156 0.854417 0.307758 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.000335744321785,
"density_atomic": 0.0788259198218548,
"volume": 456.70256790354455,
"volume_molar": 7.639797637135009,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.88225231,
"energy_per_atom": -7.4133958975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.65325231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.001592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.724000Z",
"spacegroup": 1
},
{
"id": "mp-1226184",
"created_at": "2022-09-04T14:39:20.829374Z",
"structure_string": "Cu7 S4 N1\n1.0\n3.779857 0.000000 0.000000\n1.835188 7.167856 0.000000\n1.880593 0.263703 7.195389\nCu S N\n7 4 1\ndirect\n0.222813 0.168392 0.872516 Cu\n0.252336 0.831545 0.125873 Cu\n0.641190 0.120981 0.150655 Cu\n0.900025 0.897233 0.854304 Cu\n0.936678 0.579355 0.011772 Cu\n0.064428 0.076094 0.402808 Cu\n0.538519 0.914384 0.607914 Cu\n0.483162 0.680408 0.845794 S\n0.047526 0.301396 0.153040 S\n0.805184 0.174226 0.690137 S\n0.657647 0.832449 0.311580 S\n0.248493 0.499536 0.501606 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"S",
"N"
],
"chemical_system": "Cu-N-S",
"density": 5.0007356704031745,
"density_atomic": 0.06155485694981633,
"volume": 194.9480608781726,
"volume_molar": 9.783372195811708,
"formula_full": "Cu7 S4 N1",
"formula_reduced": "Cu7S4N",
"formula_anonymous": "AB4C7",
"energy": -50.15655738,
"energy_per_atom": -4.179713115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.78355738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0136467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.212000Z",
"spacegroup": 1
},
{
"id": "mp-1233738",
"created_at": "2022-09-04T14:39:20.908633Z",
"structure_string": "Mg1 Zn4 Se8 O20\n1.0\n6.325144 -0.119943 -0.276994\n-0.130433 6.839087 -0.037106\n-0.477265 -0.057634 10.969773\nMg Zn Se O\n1 4 8 20\ndirect\n0.941413 0.302635 0.615667 Mg\n0.752414 0.968235 0.911005 Zn\n0.346742 0.521285 0.562623 Zn\n0.235739 0.001109 0.046990 Zn\n0.781848 0.551492 0.412800 Zn\n0.972091 0.380467 0.874030 Se\n0.487098 0.145612 0.661735 Se\n0.983059 0.834977 0.669534 Se\n0.450265 0.615051 0.858496 Se\n0.937408 0.641333 0.148188 Se\n0.448121 0.883933 0.342837 Se\n0.015205 0.131140 0.340257 Se\n0.494103 0.380051 0.169289 Se\n0.839190 0.008385 0.588661 O\n0.212928 0.521802 0.934535 O\n0.243531 0.989996 0.425748 O\n0.678124 0.537502 0.084690 O\n0.256734 0.278824 0.666762 O\n0.612066 0.188351 0.805939 O\n0.823914 0.761021 0.781780 O\n0.355134 0.683291 0.716003 O\n0.862451 0.736358 0.282363 O\n0.318719 0.808806 0.208874 O\n0.129268 0.206940 0.216548 O\n0.659114 0.326972 0.296866 O\n0.044379 0.334475 0.437859 O\n0.501930 0.172740 0.083715 O\n0.941179 0.846171 0.058127 O\n0.474258 0.664915 0.426920 O\n0.959192 0.620062 0.571549 O\n0.455314 0.839508 0.934407 O\n0.037266 0.131994 0.913231 O\n0.614387 0.336416 0.583222 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Se",
"O"
],
"chemical_system": "Mg-O-Se-Zn",
"density": 4.340785015968321,
"density_atomic": 0.06970270955326723,
"volume": 473.4392710340938,
"volume_molar": 8.639751307512435,
"formula_full": "Mg1 Zn4 Se8 O20",
"formula_reduced": "MgZn4(Se2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -179.79571415,
"energy_per_atom": -5.448354974242425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.05571415,
"band_gap": 1.8549,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.001000Z",
"spacegroup": 1
},
{
"id": "mp-757737",
"created_at": "2022-09-04T14:39:20.881181Z",
"structure_string": "Li4 Co4 C6 O18\n1.0\n7.442343 0.000000 0.000000\n-2.226866 7.119892 0.000000\n-2.445163 -3.315438 6.282791\nLi Co C O\n4 4 6 18\ndirect\n0.689727 0.155389 0.389550 Li\n0.413492 0.693599 0.194072 Li\n0.157204 0.161831 0.150109 Li\n0.187927 0.435444 0.712831 Li\n0.965102 0.847956 0.464363 Co\n0.580595 0.560123 0.580920 Co\n0.849473 0.465179 0.963163 Co\n0.466911 0.964969 0.847319 Co\n0.754650 0.842597 0.076102 C\n0.599761 0.413223 0.190890 C\n0.829231 0.065745 0.743279 C\n0.193392 0.595525 0.415286 C\n0.409322 0.194385 0.597019 C\n0.074865 0.756144 0.841927 C\n0.950717 0.948126 0.219299 O\n0.616457 0.914470 0.098245 O\n0.604708 0.300639 0.021081 O\n0.643870 0.611514 0.246785 O\n0.893996 0.082810 0.602582 O\n0.551494 0.329113 0.303819 O\n0.911349 0.694590 0.665624 O\n0.655426 0.905757 0.686057 O\n0.306764 0.537250 0.333901 O\n0.940448 0.214492 0.938515 O\n0.608414 0.253906 0.637010 O\n0.321422 0.309016 0.553534 O\n0.689971 0.663981 0.913522 O\n0.303825 0.023423 0.600334 O\n0.025385 0.603062 0.299485 O\n0.247407 0.648591 0.614192 O\n0.220647 0.949933 0.947230 O\n0.097552 0.618720 0.913256 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 3.110174853833367,
"density_atomic": 0.09612011409619477,
"volume": 332.9167916714617,
"volume_molar": 6.265224315041056,
"formula_full": "Li4 Co4 C6 O18",
"formula_reduced": "Li2Co2(CO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -238.00691045,
"energy_per_atom": -7.4377159515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.08891045,
"band_gap": 2.2431,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.268000Z",
"spacegroup": 1
},
{
"id": "mp-1233604",
"created_at": "2022-09-04T14:39:20.917394Z",
"structure_string": "Ba4 Yb8 Mg1 Co4 O20\n1.0\n5.756370 -0.052788 0.318894\n-0.060159 7.060362 -0.030707\n0.680239 -0.066799 12.617575\nBa Yb Mg Co O\n4 8 1 4 20\ndirect\n0.140245 0.968536 0.853060 Ba\n0.821654 0.074035 0.115035 Ba\n0.727898 0.428158 0.604696 Ba\n0.264542 0.566905 0.403077 Ba\n0.233167 0.109991 0.569979 Yb\n0.755290 0.896820 0.428982 Yb\n0.818607 0.580663 0.941279 Yb\n0.283841 0.394637 0.069058 Yb\n0.220821 0.400382 0.792386 Yb\n0.799889 0.612634 0.210475 Yb\n0.693632 0.882919 0.697882 Yb\n0.287356 0.126340 0.301118 Yb\n0.419763 0.828859 0.998106 Mg\n0.208381 0.696583 0.646737 Co\n0.778980 0.308428 0.351322 Co\n0.679721 0.200209 0.838380 Co\n0.303670 0.803161 0.186444 Co\n0.227765 0.447877 0.600588 O\n0.768095 0.554113 0.401362 O\n0.663039 0.940882 0.897169 O\n0.337646 0.041803 0.103337 O\n0.037311 0.848044 0.273334 O\n0.455045 0.154202 0.724441 O\n0.034028 0.345900 0.237743 O\n0.403303 0.681134 0.753086 O\n0.930730 0.171216 0.730276 O\n0.524418 0.841791 0.283357 O\n0.958633 0.657454 0.759344 O\n0.579543 0.334928 0.244942 O\n0.553560 0.651657 0.087096 O\n0.001437 0.306318 0.953789 O\n0.532609 0.184270 0.435596 O\n-0.000096 0.820846 0.565263 O\n0.987225 0.188337 0.434970 O\n0.452690 0.822575 0.562058 O\n0.101311 0.699787 0.045641 O\n0.514252 0.381309 0.909701 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Ba",
"Yb",
"Mg",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mg-O-Yb",
"density": 8.16477193956269,
"density_atomic": 0.07237544140555648,
"volume": 511.2231342765862,
"volume_molar": 8.320696417248604,
"formula_full": "Ba4 Yb8 Mg1 Co4 O20",
"formula_reduced": "Ba4Yb8Mg(CoO5)4",
"formula_anonymous": "AB4C4D8E20",
"energy": -248.68533683,
"energy_per_atom": -6.72122531972973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.39333683,
"band_gap": 0.6465999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.293000Z",
"spacegroup": 1
},
{
"id": "mp-1173755",
"created_at": "2022-09-04T14:39:20.919241Z",
"structure_string": "Na8 Al6 Si6 B2 O24 F8\n1.0\n8.970146 0.000000 0.000000\n-0.068472 9.149688 0.000000\n-0.043810 -0.195754 9.436015\nNa Al Si B O F\n8 6 6 2 24 8\ndirect\n0.776982 0.754937 0.770829 Na\n0.255233 0.746146 0.260235 Na\n0.274139 0.719743 0.696375 Na\n0.707564 0.696974 0.249190 Na\n0.284487 0.294540 0.294669 Na\n0.720715 0.292763 0.713903 Na\n0.237133 0.244518 0.727675 Na\n0.759741 0.254207 0.229061 Na\n0.236529 0.001093 0.484879 Al\n0.728312 0.996799 0.492818 Al\n0.491590 0.746576 0.972650 Al\n0.026949 0.489667 0.721772 Al\n0.021960 0.511969 0.260273 Al\n0.492640 0.253985 0.004622 Al\n0.491013 0.988526 0.234486 Si\n0.484971 0.012209 0.742799 Si\n0.977769 0.749622 0.505171 Si\n0.757226 0.499708 0.977831 Si\n0.236981 0.496662 0.989666 Si\n0.984482 0.249516 0.470389 Si\n0.979417 0.057469 0.974818 B\n0.516146 0.539428 0.519988 B\n0.628878 0.945026 0.338431 O\n0.337342 0.977272 0.643539 O\n0.457747 0.843894 0.132301 O\n0.522741 0.863892 0.829380 O\n0.125283 0.845754 0.461612 O\n0.830245 0.846075 0.545997 O\n0.015865 0.670517 0.655303 O\n0.932365 0.647340 0.367256 O\n0.339332 0.631455 0.927673 O\n0.659699 0.650984 0.991970 O\n0.129662 0.572907 0.110636 O\n0.852803 0.513222 0.832161 O\n0.127740 0.421514 0.871324 O\n0.867515 0.492866 0.119184 O\n0.341541 0.366572 0.054641 O\n0.658600 0.347926 0.959764 O\n0.000841 0.329164 0.317453 O\n0.947381 0.351274 0.609660 O\n0.141725 0.165705 0.503786 O\n0.841128 0.142131 0.445074 O\n0.529573 0.136456 0.147036 O\n0.446149 0.152827 0.846944 O\n0.340431 0.017948 0.328490 O\n0.626041 0.057666 0.642956 O\n0.550978 0.599613 0.646613 F\n0.527719 0.395807 0.504078 F\n0.203622 0.526026 0.354325 F\n0.479428 0.630442 0.418281 F\n0.638961 0.461131 0.245913 F\n0.226789 0.478056 0.636375 F\n0.851729 0.001873 0.019323 F\n0.020879 0.034728 0.841131 F\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"B",
"O",
"F"
],
"chemical_system": "Al-B-F-Na-O-Si",
"density": 2.298344426784869,
"density_atomic": 0.06972673673689772,
"volume": 774.4518462660894,
"volume_molar": 8.636774129733835,
"formula_full": "Na8 Al6 Si6 B2 O24 F8",
"formula_reduced": "Na4Al3Si3B(O3F)4",
"formula_anonymous": "AB3C3D4E4F12",
"energy": -374.62235005,
"energy_per_atom": -6.937450926851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.43835005,
"band_gap": 0.532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9962073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.544000Z",
"spacegroup": 1
},
{
"id": "mp-759246",
"created_at": "2022-09-04T14:39:21.118654Z",
"structure_string": "Li3 Co4 O8\n1.0\n4.922895 1.595556 -2.625688\n1.562117 -5.463974 0.066046\n-0.228868 2.968962 -5.061372\nLi Co O\n3 4 8\ndirect\n0.997384 0.501866 0.004013 Li\n0.498611 0.002380 0.004202 Li\n0.491013 0.509321 0.517916 Li\n0.999476 0.000630 0.501075 Co\n0.997739 0.002123 0.002887 Co\n0.999059 0.500897 0.501817 Co\n0.499416 0.500825 0.003248 Co\n0.211269 0.262996 0.502568 O\n0.211862 0.270272 0.055424 O\n0.221947 0.760014 0.508766 O\n0.221802 0.776724 0.049978 O\n0.778224 0.223378 0.949807 O\n0.776187 0.241796 0.494713 O\n0.786108 0.731765 0.948231 O\n0.786989 0.738836 0.500827 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.598094653364527,
"density_atomic": 0.10801054221705711,
"volume": 138.87533283423502,
"volume_molar": 5.575512016130754,
"formula_full": "Li3 Co4 O8",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -96.38025807,
"energy_per_atom": -6.425350538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.33225807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.902642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.515000Z",
"spacegroup": 1
},
{
"id": "mp-707519",
"created_at": "2022-09-04T14:39:25.597743Z",
"structure_string": "Mg16 Si8 H1 O32\n1.0\n6.102962 0.000000 0.000000\n-0.122879 9.634964 0.000000\n-0.117383 -0.031371 10.396565\nMg Si H O\n16 8 1 32\ndirect\n0.006103 0.998352 0.998635 Mg\n0.001831 0.247892 0.502269 Mg\n0.502892 0.994317 0.989674 Mg\n0.502586 0.243463 0.513783 Mg\n0.226233 0.508127 0.274509 Mg\n0.789546 0.236336 0.213712 Mg\n0.752307 0.001449 0.721901 Mg\n0.250043 0.254743 0.780206 Mg\n0.998607 0.502490 0.996839 Mg\n0.996767 0.749647 0.500625 Mg\n0.499112 0.501127 0.999397 Mg\n0.496657 0.749909 0.499665 Mg\n0.250027 0.995007 0.281756 Mg\n0.746952 0.748135 0.220244 Mg\n0.747631 0.504210 0.721765 Mg\n0.250236 0.752515 0.776424 Mg\n0.254845 0.218815 0.096395 Si\n0.744243 0.461440 0.402994 Si\n0.750811 0.285939 0.905103 Si\n0.247732 0.034103 0.597463 Si\n0.251949 0.716795 0.093001 Si\n0.750544 0.963982 0.405262 Si\n0.752859 0.784754 0.903818 Si\n0.246553 0.534980 0.594392 Si\n0.478729 0.298632 0.279187 H\n0.240679 0.388270 0.092363 O\n0.753294 0.134492 0.407216 O\n0.754307 0.115903 0.909025 O\n0.248283 0.365129 0.593679 O\n0.251483 0.109160 0.451737 O\n0.750227 0.359497 0.052132 O\n0.746633 0.388542 0.547694 O\n0.269016 0.141249 0.953435 O\n0.045421 0.132233 0.160209 O\n0.949719 0.387283 0.328891 O\n0.536494 0.361109 0.835405 O\n0.465414 0.108349 0.668387 O\n0.968087 0.360093 0.837637 O\n0.034166 0.109710 0.664847 O\n0.464186 0.170054 0.188580 O\n0.503843 0.385506 0.339953 O\n0.258831 0.886940 0.092141 O\n0.740405 0.630008 0.403702 O\n0.750027 0.615135 0.905882 O\n0.248040 0.864488 0.593031 O\n0.242717 0.608436 0.447577 O\n0.750856 0.859721 0.049874 O\n0.748813 0.889236 0.551091 O\n0.250870 0.641996 0.947166 O\n0.032491 0.644103 0.160966 O\n0.964830 0.888645 0.337707 O\n0.537786 0.858520 0.833343 O\n0.465557 0.610165 0.661508 O\n0.968982 0.860402 0.836552 O\n0.032309 0.609328 0.662476 O\n0.462919 0.639295 0.164043 O\n0.533220 0.889894 0.334969 O\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 3.059989881360035,
"density_atomic": 0.09323827292607363,
"volume": 611.3369350502011,
"volume_molar": 6.45887206080577,
"formula_full": "Mg16 Si8 H1 O32",
"formula_reduced": "Mg16Si8HO32",
"formula_anonymous": "AB8C16D32",
"energy": -407.61169168,
"energy_per_atom": -7.151082310175438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.62769168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.913000Z",
"spacegroup": 1
},
{
"id": "mp-756740",
"created_at": "2022-09-04T14:39:25.640948Z",
"structure_string": "Li5 Fe2 P2 C2 O14\n1.0\n5.110565 0.000000 0.000000\n-0.457616 6.441348 0.000000\n-0.720406 -0.767810 8.404976\nLi Fe P C O\n5 2 2 2 14\ndirect\n0.303579 0.044464 0.718731 Li\n0.378492 0.568502 0.740697 Li\n0.641911 0.597066 0.214732 Li\n0.814046 0.836476 0.875911 Li\n0.754996 0.143152 0.225465 Li\n0.211128 0.840168 0.317697 Fe\n0.831754 0.333526 0.630014 Fe\n0.294548 0.344506 0.393525 P\n0.737198 0.829690 0.555660 P\n0.336164 0.853641 0.020652 C\n0.751214 0.343809 0.920388 C\n0.091675 0.840063 0.045252 O\n0.184734 0.400883 0.559165 O\n0.128592 0.153108 0.310438 O\n0.295057 0.527970 0.290574 O\n0.414915 0.839341 0.877546 O\n0.447230 0.883108 0.536343 O\n0.556468 0.302393 0.802806 O\n0.512764 0.876399 0.143345 O\n0.591957 0.293073 0.428829 O\n0.706545 0.353618 0.064924 O\n0.757317 0.648003 0.668211 O\n0.844011 0.769125 0.396390 O\n0.982224 0.374938 0.869277 O\n0.905403 0.020777 0.652232 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.73886264233812,
"density_atomic": 0.09035617787419184,
"volume": 276.6827967735527,
"volume_molar": 6.664890992163233,
"formula_full": "Li5 Fe2 P2 C2 O14",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -182.90173271,
"energy_per_atom": -7.3160693084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.77173271,
"band_gap": 1.3572,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0000199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.580000Z",
"spacegroup": 1
},
{
"id": "mp-36890",
"created_at": "2022-09-04T14:39:21.040615Z",
"structure_string": "Ta1 Bi3 O7\n1.0\n3.769279 0.000000 0.000000\n1.847361 3.463567 0.000000\n1.866950 1.137757 12.695351\nTa Bi O\n1 3 7\ndirect\n0.450807 0.540898 0.505927 Ta\n0.004716 0.946278 0.015493 Bi\n0.757251 0.715012 0.737685 Bi\n0.253122 0.186695 0.275069 Bi\n0.474640 0.355561 0.659489 O\n0.198603 0.111035 0.469487 O\n0.086739 0.970586 0.824747 O\n0.949443 0.873837 0.198287 O\n0.847363 0.725904 0.545480 O\n0.559205 0.503587 0.353468 O\n0.327811 0.289107 0.031367 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 9.216286931406337,
"density_atomic": 0.06636912536829981,
"volume": 165.73971615503586,
"volume_molar": 9.073708183709746,
"formula_full": "Ta1 Bi3 O7",
"formula_reduced": "TaBi3O7",
"formula_anonymous": "AB3C7",
"energy": -80.96594661,
"energy_per_atom": -7.360540600909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.15694661,
"band_gap": 1.8963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.117000Z",
"spacegroup": 1
}
]
}