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_anonymous&page=11522",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=11520",
"results": [
{
"id": "mp-693132",
"created_at": "2022-09-04T14:45:13.516685Z",
"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n10.122744 0.000000 0.000000\n0.000000 8.815659 0.000000\n0.000000 0.076772 9.229722\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.085097 0.918765 0.525791 Zn\n0.693923 0.572757 0.181475 Zn\n0.193923 0.427243 0.818525 Zn\n0.585097 0.081235 0.474209 Zn\n0.348868 0.865476 0.067174 Ga\n0.835994 0.583174 0.665787 Ga\n0.335994 0.416826 0.334213 Ga\n0.848868 0.134524 0.932826 Ga\n0.811838 0.932334 0.643764 P\n0.642416 0.936823 0.166473 P\n0.112096 0.567544 0.510713 P\n0.422779 0.530278 0.021773 P\n0.612096 0.432456 0.489287 P\n0.922779 0.469722 0.978227 P\n0.311838 0.067666 0.356236 P\n0.142416 0.063177 0.833527 P\n0.376469 0.846908 0.609823 H\n0.094266 0.874138 0.069484 H\n0.532264 0.798277 0.642880 H\n0.828191 0.862592 0.050820 H\n0.410961 0.734850 0.756249 H\n0.149226 0.767547 0.207034 H\n0.424004 0.663854 0.587856 H\n0.134072 0.692648 0.043373 H\n0.924004 0.336146 0.412144 H\n0.634072 0.307352 0.956627 H\n0.910961 0.265150 0.243751 H\n0.649226 0.232453 0.792966 H\n0.032264 0.201723 0.357120 H\n0.328191 0.137408 0.949180 H\n0.876469 0.153092 0.390177 H\n0.594266 0.125862 0.930516 H\n0.434921 0.760246 0.649508 N\n0.160189 0.790170 0.098003 N\n0.934921 0.239754 0.350492 N\n0.660189 0.209830 0.901997 N\n0.893251 0.949383 0.503584 O\n0.534745 0.948203 0.047884 O\n0.662608 0.933210 0.610650 O\n0.785978 0.961271 0.068926 O\n0.147020 0.930532 0.730408 O\n0.350809 0.933915 0.257393 O\n0.847568 0.781468 0.726349 O\n0.656148 0.782220 0.236610 O\n0.125459 0.723559 0.437058 O\n0.397594 0.694046 0.955072 O\n0.667229 0.555543 0.594600 O\n0.185136 0.565101 0.655764 O\n0.860207 0.590486 0.075241 O\n0.356235 0.541361 0.174659 O\n0.961822 0.522162 0.530055 O\n0.570616 0.496383 0.034942 O\n0.461822 0.477838 0.469945 O\n0.070616 0.503617 0.965058 O\n0.685136 0.434899 0.344236 O\n0.167229 0.444457 0.405400 O\n0.856235 0.458639 0.825341 O\n0.360207 0.409514 0.924759 O\n0.625459 0.276441 0.562942 O\n0.897594 0.305954 0.044928 O\n0.347568 0.218532 0.273651 O\n0.156148 0.217780 0.763390 O\n0.647020 0.069468 0.269592 O\n0.850809 0.066085 0.742607 O\n0.162608 0.066790 0.389350 O\n0.285978 0.038729 0.931074 O\n0.393251 0.050617 0.496416 O\n0.034745 0.051797 0.952116 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Zn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P-Zn",
"density": 2.7669724682083685,
"density_atomic": 0.0825595383423142,
"volume": 823.6480165145011,
"volume_molar": 7.294300429625191,
"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
"formula_reduced": "ZnGaP2H4NO8",
"formula_anonymous": "ABCD2E4F8",
"energy": -437.9026353,
"energy_per_atom": -6.439744636764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.4746353,
"band_gap": 3.615,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.323000Z",
"spacegroup": 4
},
{
"id": "mp-557702",
"created_at": "2022-09-04T14:45:43.267579Z",
"structure_string": "K8 Ru4 I20 N4 O4\n1.0\n7.953134 0.000000 0.000000\n0.000000 11.787309 0.000000\n0.000000 0.000000 15.334826\nK Ru I N O\n8 4 20 4 4\ndirect\n0.656543 0.000588 0.142983 K\n0.343457 0.999412 0.857017 K\n0.156543 0.500588 0.357017 K\n0.843457 0.000588 0.642983 K\n0.843457 0.499412 0.642983 K\n0.156543 0.999412 0.357017 K\n0.343457 0.500588 0.857017 K\n0.656543 0.499412 0.142983 K\n0.184253 0.250000 0.109193 Ru\n0.815747 0.750000 0.890807 Ru\n0.315747 0.250000 0.609193 Ru\n0.684253 0.750000 0.390807 Ru\n0.086859 0.750000 0.778380 I\n0.192103 0.483701 0.112524 I\n0.391291 0.250000 0.253417 I\n0.586859 0.250000 0.721620 I\n0.965835 0.750000 0.496465 I\n0.891291 0.750000 0.246583 I\n0.807897 0.516299 0.887476 I\n0.034165 0.250000 0.503535 I\n0.608709 0.750000 0.746583 I\n0.692103 0.983701 0.387476 I\n0.192103 0.016299 0.112524 I\n0.534165 0.750000 0.996465 I\n0.307897 0.016299 0.612524 I\n0.913141 0.250000 0.221620 I\n0.465835 0.250000 0.003535 I\n0.413141 0.750000 0.278380 I\n0.692103 0.516299 0.387476 I\n0.307897 0.483701 0.612524 I\n0.108709 0.250000 0.753417 I\n0.807897 0.983701 0.887476 I\n0.957529 0.750000 0.977319 N\n0.542471 0.750000 0.477319 N\n0.042471 0.250000 0.022681 N\n0.457529 0.250000 0.522681 N\n0.060892 0.750000 0.031656 O\n0.560892 0.250000 0.468344 O\n0.439108 0.750000 0.531656 O\n0.939108 0.250000 0.968344 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ru",
"I",
"N",
"O"
],
"chemical_system": "I-K-N-O-Ru",
"density": 3.898649936548061,
"density_atomic": 0.027824551352809035,
"volume": 1437.5793339058382,
"volume_molar": 21.643262756119995,
"formula_full": "K8 Ru4 I20 N4 O4",
"formula_reduced": "K2RuI5NO",
"formula_anonymous": "ABCD2E5",
"energy": -169.14164805,
"energy_per_atom": -4.22854120125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.81364805,
"band_gap": 1.3407,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0063476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.913000Z",
"spacegroup": 62
},
{
"id": "mp-780670",
"created_at": "2022-09-04T14:45:29.158483Z",
"structure_string": "Li8 Cr8 P8 H16 O40\n1.0\n5.032170 0.000000 0.000000\n0.000000 10.405046 0.000000\n0.000000 0.000000 17.288409\nLi Cr P H O\n8 8 8 16 40\ndirect\n0.465377 0.174389 0.494828 Li\n0.534623 0.174389 0.994828 Li\n0.911186 0.398079 0.245894 Li\n0.088814 0.398079 0.745894 Li\n0.465377 0.674389 0.005172 Li\n0.534623 0.674389 0.505172 Li\n0.088814 0.898079 0.754106 Li\n0.911186 0.898079 0.254106 Li\n0.560312 0.146420 0.191001 Cr\n0.439688 0.146420 0.691001 Cr\n0.876502 0.424772 0.441385 Cr\n0.123498 0.424772 0.941385 Cr\n0.560312 0.646420 0.308999 Cr\n0.439688 0.646420 0.808999 Cr\n0.123498 0.924772 0.558615 Cr\n0.876502 0.924772 0.058615 Cr\n0.030184 0.232732 0.091077 P\n0.969816 0.232732 0.591077 P\n0.406490 0.339398 0.340624 P\n0.593510 0.339398 0.840624 P\n0.030184 0.732732 0.408923 P\n0.969816 0.732732 0.908923 P\n0.593510 0.839398 0.659376 P\n0.406490 0.839398 0.159376 P\n0.084957 0.001032 0.370993 H\n0.915043 0.001032 0.870993 H\n0.633060 0.053557 0.381336 H\n0.366940 0.053557 0.881336 H\n0.137349 0.109713 0.310399 H\n0.862651 0.109713 0.810399 H\n0.633551 0.449778 0.054700 H\n0.366449 0.449778 0.554700 H\n0.084957 0.501032 0.129007 H\n0.915043 0.501032 0.629007 H\n0.633060 0.553557 0.118664 H\n0.366940 0.553557 0.618664 H\n0.137349 0.609713 0.189601 H\n0.862651 0.609713 0.689601 H\n0.633551 0.949778 0.445300 H\n0.366449 0.949778 0.945300 H\n0.532175 0.024375 0.426889 O\n0.467825 0.024375 0.926889 O\n0.009697 0.040738 0.324172 O\n0.990303 0.040738 0.824172 O\n0.872632 0.124272 0.048265 O\n0.127368 0.124272 0.548265 O\n0.326633 0.194419 0.093497 O\n0.673367 0.194419 0.593497 O\n0.566704 0.210000 0.797401 O\n0.433296 0.210000 0.297401 O\n0.907707 0.249338 0.173853 O\n0.092293 0.249338 0.673853 O\n0.475187 0.323348 0.924127 O\n0.524813 0.323348 0.424127 O\n0.994004 0.361899 0.047742 O\n0.005996 0.361899 0.547742 O\n0.111144 0.379723 0.343859 O\n0.888856 0.379723 0.843859 O\n0.566851 0.446427 0.297438 O\n0.433149 0.446427 0.797438 O\n0.532175 0.524375 0.073111 O\n0.467825 0.524375 0.573111 O\n0.009697 0.540738 0.175828 O\n0.990303 0.540738 0.675828 O\n0.127368 0.624272 0.951735 O\n0.872632 0.624272 0.451735 O\n0.673367 0.694419 0.906503 O\n0.326633 0.694419 0.406503 O\n0.433296 0.710000 0.202599 O\n0.566704 0.710000 0.702599 O\n0.907707 0.749338 0.326147 O\n0.092293 0.749338 0.826147 O\n0.475187 0.823348 0.575873 O\n0.524813 0.823348 0.075873 O\n0.994004 0.861899 0.452258 O\n0.005996 0.861899 0.952258 O\n0.888856 0.879723 0.656141 O\n0.111144 0.879723 0.156141 O\n0.433149 0.946427 0.702562 O\n0.566851 0.946427 0.202562 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.5230194732749083,
"density_atomic": 0.08837626634216272,
"volume": 905.2204094057031,
"volume_molar": 6.814205905332465,
"formula_full": "Li8 Cr8 P8 H16 O40",
"formula_reduced": "LiCrPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -557.69182408,
"energy_per_atom": -6.971147800999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.21982408,
"band_gap": 1.7098,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.581000Z",
"spacegroup": 29
},
{
"id": "mp-759579",
"created_at": "2022-09-04T14:45:26.020326Z",
"structure_string": "Li8 Mn8 P8 H16 O40\n1.0\n8.242515 0.000000 0.000000\n-3.306511 9.985325 0.000000\n-3.288085 -2.198529 9.942771\nLi Mn P H O\n8 8 8 16 40\ndirect\n0.743297 0.162434 0.066779 Li\n0.351181 0.242794 0.213679 Li\n0.846175 0.769190 0.467290 Li\n0.264950 0.662614 0.326381 Li\n0.749443 0.335877 0.680801 Li\n0.150394 0.236126 0.533227 Li\n0.853057 0.757015 0.966576 Li\n0.261048 0.660165 0.832380 Li\n0.997359 0.995309 0.253520 Mn\n0.498063 0.992353 0.252756 Mn\n0.999797 0.501933 0.496560 Mn\n0.502327 0.500944 0.500913 Mn\n0.002593 0.001799 0.750833 Mn\n0.500267 0.000543 0.748248 Mn\n0.996660 0.492022 0.003328 Mn\n0.498893 0.495025 0.004275 Mn\n0.580759 0.835321 0.004234 P\n0.908023 0.662059 0.244518 P\n0.084450 0.332894 0.257176 P\n0.583695 0.834934 0.505399 P\n0.412714 0.167435 0.495423 P\n0.909957 0.660864 0.745337 P\n0.085157 0.340412 0.752886 P\n0.412178 0.160725 0.997757 P\n0.179545 0.960505 0.050382 H\n0.395337 0.678392 0.125271 H\n0.129946 0.828257 0.125178 H\n0.337978 0.536147 0.188925 H\n0.680608 0.460390 0.301452 H\n0.869206 0.172127 0.375923 H\n0.629225 0.326238 0.374673 H\n0.817708 0.035254 0.445098 H\n0.182027 0.965535 0.557191 H\n0.401557 0.681112 0.631597 H\n0.133267 0.830940 0.630616 H\n0.340772 0.540466 0.692606 H\n0.658204 0.459941 0.808435 H\n0.893104 0.174469 0.873465 H\n0.605375 0.322728 0.877316 H\n0.838481 0.034916 0.938274 H\n0.772320 0.957084 0.055702 O\n0.943837 0.350796 0.132392 O\n0.495084 0.826888 0.114927 O\n0.394487 0.298546 0.044548 O\n0.716379 0.548207 0.196709 O\n0.900157 0.801422 0.299109 O\n0.318186 0.575017 0.106092 O\n0.172411 0.930273 0.137320 O\n0.533711 0.130075 0.125987 O\n0.017867 0.326004 0.379278 O\n0.985943 0.671748 0.127204 O\n0.449998 0.856757 0.378841 O\n0.814746 0.069355 0.358641 O\n0.681998 0.428480 0.389625 O\n0.108746 0.195550 0.218438 O\n0.273666 0.454523 0.301742 O\n0.593868 0.692180 0.461671 O\n0.785331 0.938708 0.548432 O\n0.475709 0.168849 0.371691 O\n0.043411 0.628845 0.362506 O\n0.960937 0.369407 0.625133 O\n0.507228 0.834140 0.619797 O\n0.212859 0.062011 0.455036 O\n0.401706 0.309497 0.538771 O\n0.725185 0.534244 0.690503 O\n0.885227 0.794400 0.793079 O\n0.327631 0.577936 0.609246 O\n0.185293 0.933435 0.644630 O\n0.550697 0.143541 0.616615 O\n0.978710 0.327076 0.852483 O\n0.993139 0.676250 0.630899 O\n0.449713 0.852194 0.873710 O\n0.825919 0.071106 0.854002 O\n0.671720 0.426369 0.894346 O\n0.112903 0.206759 0.709871 O\n0.271800 0.465110 0.813941 O\n0.610507 0.698482 0.970862 O\n0.519634 0.170578 0.898779 O\n0.040224 0.630189 0.868521 O\n0.220477 0.045788 0.939204 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.838665993493343,
"density_atomic": 0.09775986634444624,
"volume": 818.3317243717245,
"volume_molar": 6.1601360406750585,
"formula_full": "Li8 Mn8 P8 H16 O40",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -558.8297630899999,
"energy_per_atom": -6.985372038624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.00576309,
"band_gap": 3.3891,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0024301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.221000Z",
"spacegroup": 1
},
{
"id": "mp-779907",
"created_at": "2022-09-04T14:44:58.016410Z",
"structure_string": "Li8 Mn8 P8 H16 O40\n1.0\n5.140066 0.000000 0.000000\n0.000000 10.213774 0.000000\n0.000000 0.000000 17.142305\nLi Mn P H O\n8 8 8 16 40\ndirect\n0.528466 0.149517 0.193358 Li\n0.471534 0.149517 0.693358 Li\n0.098062 0.420045 0.945791 Li\n0.901938 0.420045 0.445791 Li\n0.471534 0.649517 0.806642 Li\n0.528466 0.649517 0.306642 Li\n0.098062 0.920045 0.554209 Li\n0.901938 0.920045 0.054209 Li\n0.465407 0.182934 0.500188 Mn\n0.534593 0.182934 0.000188 Mn\n0.907600 0.391231 0.251099 Mn\n0.092400 0.391231 0.751099 Mn\n0.465407 0.682934 0.999812 Mn\n0.534593 0.682934 0.499812 Mn\n0.092400 0.891231 0.748901 Mn\n0.907600 0.891231 0.248901 Mn\n0.010369 0.226067 0.092528 P\n0.989631 0.226067 0.592528 P\n0.410351 0.345284 0.342425 P\n0.589649 0.345284 0.842425 P\n0.989631 0.726067 0.907472 P\n0.010369 0.726067 0.407472 P\n0.589649 0.845284 0.657575 P\n0.410351 0.845284 0.157575 P\n0.090914 0.003642 0.375761 H\n0.909086 0.003642 0.875761 H\n0.630407 0.053911 0.376810 H\n0.369593 0.053911 0.876810 H\n0.165503 0.111157 0.311345 H\n0.834497 0.111157 0.811345 H\n0.659927 0.449402 0.056591 H\n0.340073 0.449402 0.556591 H\n0.090914 0.503642 0.124239 H\n0.909086 0.503642 0.624239 H\n0.369593 0.553911 0.623190 H\n0.630407 0.553911 0.123190 H\n0.834497 0.611157 0.688655 H\n0.165503 0.611157 0.188655 H\n0.659927 0.949402 0.443409 H\n0.340073 0.949402 0.943409 H\n0.543052 0.020319 0.423951 O\n0.456948 0.020319 0.923951 O\n0.029837 0.044093 0.326619 O\n0.970163 0.044093 0.826619 O\n0.875711 0.111556 0.047501 O\n0.124289 0.111556 0.547501 O\n0.692772 0.198207 0.599660 O\n0.307228 0.198207 0.099660 O\n0.576969 0.214271 0.796991 O\n0.423031 0.214271 0.296991 O\n0.886758 0.234651 0.175653 O\n0.113242 0.234651 0.675653 O\n0.456429 0.333252 0.924189 O\n0.543571 0.333252 0.424189 O\n0.957672 0.354783 0.046676 O\n0.042328 0.354783 0.546676 O\n0.120068 0.385291 0.353141 O\n0.879932 0.385291 0.853141 O\n0.555962 0.454794 0.296037 O\n0.444038 0.454794 0.796037 O\n0.543052 0.520319 0.076049 O\n0.456948 0.520319 0.576049 O\n0.029837 0.544093 0.173381 O\n0.970163 0.544093 0.673381 O\n0.124289 0.611556 0.952499 O\n0.875711 0.611556 0.452499 O\n0.692772 0.698207 0.900340 O\n0.307228 0.698207 0.400340 O\n0.576969 0.714271 0.703009 O\n0.423031 0.714271 0.203009 O\n0.886758 0.734651 0.324347 O\n0.113242 0.734651 0.824347 O\n0.456429 0.833252 0.575811 O\n0.543571 0.833252 0.075811 O\n0.957672 0.854783 0.453324 O\n0.042328 0.854783 0.953324 O\n0.879932 0.885291 0.646859 O\n0.120068 0.885291 0.146859 O\n0.444038 0.954794 0.703963 O\n0.555962 0.954794 0.203963 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.58118733495906,
"density_atomic": 0.08889264515584751,
"volume": 899.9619694041411,
"volume_molar": 6.774622072998189,
"formula_full": "Li8 Mn8 P8 H16 O40",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -559.1471523399999,
"energy_per_atom": -6.989339404249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.32315234,
"band_gap": 2.5301,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9989668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.795000Z",
"spacegroup": 29
},
{
"id": "mp-24585",
"created_at": "2022-09-04T14:45:01.469581Z",
"structure_string": "Li4 Zn4 P4 H8 O20\n1.0\n5.066226 0.000000 0.000000\n0.000000 8.164708 0.000000\n0.000000 0.000000 10.803875\nLi Zn P H O\n4 4 4 8 20\ndirect\n0.797655 0.186926 0.315997 Li\n0.297655 0.813074 0.684003 Li\n0.797655 0.313074 0.815997 Li\n0.297655 0.686926 0.184003 Li\n0.299336 0.379864 0.372516 Zn\n0.799336 0.620136 0.627484 Zn\n0.299336 0.120136 0.872516 Zn\n0.799336 0.879864 0.127484 Zn\n0.301478 0.089992 0.166423 P\n0.801478 0.910008 0.833577 P\n0.301478 0.410008 0.666423 P\n0.801478 0.589992 0.333577 P\n0.830003 0.323313 0.046227 H\n0.330003 0.676687 0.953773 H\n0.830003 0.176687 0.546227 H\n0.330003 0.823313 0.453773 H\n0.666096 0.473222 0.000672 H\n0.166096 0.526778 0.999328 H\n0.666096 0.026778 0.500672 H\n0.166096 0.973222 0.499328 H\n0.923016 0.688679 0.224783 O\n0.423016 0.311321 0.775217 O\n0.923016 0.811321 0.724783 O\n0.423016 0.188679 0.275217 O\n0.421987 0.913552 0.166796 O\n0.921987 0.086448 0.833204 O\n0.421987 0.586448 0.666796 O\n0.921987 0.413552 0.333204 O\n0.997098 0.074907 0.186712 O\n0.497098 0.925093 0.813288 O\n0.997098 0.425093 0.686712 O\n0.497098 0.574907 0.313288 O\n0.364971 0.321740 0.543943 O\n0.864971 0.678260 0.456057 O\n0.364971 0.178260 0.043943 O\n0.864971 0.821740 0.956057 O\n0.332760 0.912454 0.514137 O\n0.832760 0.087546 0.485863 O\n0.332760 0.587546 0.014137 O\n0.832760 0.412454 0.985863 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Zn",
"density": 2.7546448313512975,
"density_atomic": 0.08950663368518744,
"volume": 446.89425077350046,
"volume_molar": 6.728150207481897,
"formula_full": "Li4 Zn4 P4 H8 O20",
"formula_reduced": "LiZnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -246.28798573,
"energy_per_atom": -6.15719964325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.54798573,
"band_gap": 4.024900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.902000Z",
"spacegroup": 33
},
{
"id": "mp-706287",
"created_at": "2022-09-04T14:44:27.256534Z",
"structure_string": "K4 Cu4 P4 H8 O20\n1.0\n6.877787 0.000000 0.000000\n0.000000 6.809100 0.000000\n0.000000 0.516042 10.586207\nK Cu P H O\n4 4 4 8 20\ndirect\n0.076080 0.964152 0.315121 K\n0.576080 0.535848 0.684879 K\n0.923920 0.035848 0.684879 K\n0.423920 0.464152 0.315121 K\n0.703640 0.279150 0.992589 Cu\n0.203640 0.220850 0.007411 Cu\n0.296360 0.720850 0.007411 Cu\n0.796360 0.779150 0.992589 Cu\n0.966016 0.500768 0.176225 P\n0.466016 0.999232 0.823775 P\n0.033984 0.499232 0.823775 P\n0.533984 0.000768 0.176225 P\n0.865242 0.341975 0.420617 H\n0.365242 0.158025 0.579383 H\n0.134758 0.658025 0.579383 H\n0.634758 0.841975 0.420617 H\n0.713697 0.168722 0.409904 H\n0.213697 0.331278 0.590096 H\n0.286303 0.831278 0.590096 H\n0.786303 0.668722 0.409904 H\n0.963576 0.559299 0.313106 O\n0.463576 0.940701 0.686894 O\n0.036424 0.440701 0.686894 O\n0.536424 0.059299 0.313106 O\n0.113704 0.329232 0.163267 O\n0.613704 0.170768 0.836733 O\n0.886296 0.670768 0.836733 O\n0.386296 0.829232 0.163267 O\n0.035674 0.682486 0.085384 O\n0.535674 0.817514 0.914616 O\n0.964326 0.317514 0.914616 O\n0.464326 0.182486 0.085384 O\n0.757271 0.450594 0.129855 O\n0.257271 0.049406 0.870145 O\n0.242729 0.549406 0.870145 O\n0.742729 0.950594 0.129855 O\n0.821982 0.216531 0.461278 O\n0.321982 0.283469 0.538722 O\n0.178018 0.783469 0.538722 O\n0.678018 0.716531 0.461278 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-K-O-P",
"density": 2.8889588299491384,
"density_atomic": 0.08068283970957607,
"volume": 495.7683708702247,
"volume_molar": 7.463967284340941,
"formula_full": "K4 Cu4 P4 H8 O20",
"formula_reduced": "KCuPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -245.29914546,
"energy_per_atom": -6.1324786365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.55914546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0010184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.702000Z",
"spacegroup": 14
},
{
"id": "mp-831073",
"created_at": "2022-09-04T14:44:26.730229Z",
"structure_string": "Li4 Fe4 P4 H8 O20\n1.0\n5.086117 0.000000 0.000000\n0.000000 8.215057 0.000000\n0.000000 0.000000 11.021358\nLi Fe P H O\n4 4 4 8 20\ndirect\n0.260032 0.677291 0.184758 Li\n0.760032 0.177291 0.315242 Li\n0.260032 0.822709 0.684758 Li\n0.760032 0.322709 0.815242 Li\n0.754321 0.868867 0.120146 Fe\n0.254321 0.368867 0.379854 Fe\n0.754321 0.631133 0.620146 Fe\n0.254321 0.131133 0.879854 Fe\n0.257087 0.079109 0.173181 P\n0.757087 0.579109 0.326819 P\n0.257087 0.420891 0.673181 P\n0.757087 0.920891 0.826819 P\n0.590773 0.454062 0.016678 H\n0.823611 0.329690 0.043454 H\n0.323611 0.829690 0.456546 H\n0.090773 0.954062 0.483322 H\n0.590773 0.045938 0.516678 H\n0.823611 0.170310 0.543454 H\n0.323611 0.670310 0.956546 H\n0.090773 0.545938 0.983322 H\n0.257891 0.589473 0.014605 O\n0.189523 0.172555 0.055099 O\n0.140631 0.903531 0.167455 O\n0.559855 0.064115 0.191795 O\n0.636709 0.672695 0.217575 O\n0.136709 0.172695 0.282425 O\n0.059855 0.564115 0.308205 O\n0.640631 0.403531 0.332545 O\n0.689523 0.672555 0.444901 O\n0.757891 0.089473 0.485395 O\n0.257891 0.910527 0.514605 O\n0.189523 0.327445 0.555099 O\n0.140631 0.596469 0.667455 O\n0.559855 0.435885 0.691795 O\n0.636709 0.827305 0.717575 O\n0.136709 0.327305 0.782425 O\n0.059855 0.935885 0.808205 O\n0.640631 0.096469 0.832545 O\n0.689523 0.827445 0.944901 O\n0.757891 0.410527 0.985395 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.535294021500622,
"density_atomic": 0.08686162588794379,
"volume": 460.5025474839968,
"volume_molar": 6.933027903218032,
"formula_full": "Li4 Fe4 P4 H8 O20",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -272.96744893,
"energy_per_atom": -6.82418622325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.20344893,
"band_gap": 3.3735,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.145000Z",
"spacegroup": 33
},
{
"id": "mp-734086",
"created_at": "2022-09-04T14:47:28.667994Z",
"structure_string": "K4 Ir4 Br20 N4 O8\n1.0\n6.572123 0.000000 0.000000\n0.000000 7.638334 0.000000\n0.000000 0.000000 23.998079\nK Ir Br N O\n4 4 20 4 8\ndirect\n0.989992 0.750000 0.326595 K\n0.510008 0.750000 0.826595 K\n0.010008 0.250000 0.673405 K\n0.489992 0.250000 0.173405 K\n0.861213 0.750000 0.125687 Ir\n0.638787 0.750000 0.625687 Ir\n0.138787 0.250000 0.874313 Ir\n0.361213 0.250000 0.374313 Ir\n0.978296 0.515524 0.193607 Br\n0.521704 0.984476 0.693607 Br\n0.021704 0.015524 0.806393 Br\n0.478296 0.484476 0.306393 Br\n0.021704 0.484476 0.806393 Br\n0.478296 0.015524 0.306393 Br\n0.978296 0.984476 0.193607 Br\n0.521704 0.515524 0.693607 Br\n0.718863 0.514624 0.062562 Br\n0.781137 0.985376 0.562562 Br\n0.281137 0.014624 0.937438 Br\n0.218863 0.485376 0.437438 Br\n0.281137 0.485376 0.937438 Br\n0.218863 0.014624 0.437438 Br\n0.718863 0.985376 0.062562 Br\n0.781137 0.514624 0.562562 Br\n0.531024 0.750000 0.174464 Br\n0.968976 0.750000 0.674464 Br\n0.468976 0.250000 0.825536 Br\n0.031024 0.250000 0.325536 Br\n0.089475 0.750000 0.085750 N\n0.410525 0.750000 0.585750 N\n0.910525 0.250000 0.914250 N\n0.589475 0.250000 0.414250 N\n0.225850 0.750000 0.055559 O\n0.274150 0.750000 0.555559 O\n0.774150 0.250000 0.944441 O\n0.725850 0.250000 0.444441 O\n0.724790 0.750000 0.420609 O\n0.775210 0.750000 0.920609 O\n0.275210 0.250000 0.579391 O\n0.224789 0.250000 0.079391 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ir",
"Br",
"N",
"O"
],
"chemical_system": "Br-Ir-K-N-O",
"density": 3.7317695152598143,
"density_atomic": 0.03320314217543895,
"volume": 1204.7052591784166,
"volume_molar": 18.137261612711768,
"formula_full": "K4 Ir4 Br20 N4 O8",
"formula_reduced": "KIrBr5NO2",
"formula_anonymous": "ABCD2E5",
"energy": -171.78405513,
"energy_per_atom": -4.29460137825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.60805513,
"band_gap": 0.2711,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.039000Z",
"spacegroup": 62
},
{
"id": "mp-1100918",
"created_at": "2022-09-04T14:41:32.978742Z",
"structure_string": "Y6 Al3 Si3 N3 O15\n1.0\n4.016690 -0.481899 0.177262\n-2.394023 4.593909 0.037415\n0.775865 0.668348 27.433370\nY Al Si N O\n6 3 3 3 15\ndirect\n0.060570 0.109095 0.353221 Y\n0.094497 0.989914 0.681161 Y\n0.119038 0.139685 0.012471 Y\n0.987061 0.937841 0.821399 Y\n0.027875 0.077765 0.146249 Y\n0.974252 0.059462 0.486606 Y\n0.683132 0.321121 0.246445 Al\n0.692821 0.386058 0.576228 Al\n0.746574 0.302956 0.907727 Al\n0.231788 0.611133 0.750892 Si\n0.261805 0.634312 0.081140 Si\n0.210994 0.612791 0.418567 Si\n0.461646 0.087592 0.535528 N\n0.367878 0.314476 0.876538 N\n0.135857 0.247345 0.750849 N\n0.423051 0.628656 0.135290 O\n0.510382 0.667427 0.028227 O\n0.455340 0.648338 0.364785 O\n0.476743 0.838022 0.699203 O\n0.379278 0.601487 0.471764 O\n0.390105 0.794139 0.802742 O\n0.630080 0.203265 0.305920 O\n0.545974 0.149030 0.192736 O\n0.645977 0.446610 0.636210 O\n0.700508 0.220393 0.969583 O\n0.089544 0.860544 0.418425 O\n0.138474 0.882379 0.080336 O\n0.828499 0.619502 0.749840 O\n0.894223 0.261538 0.081508 O\n0.842034 0.241123 0.418412 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Y",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Y",
"density": 3.438860442006071,
"density_atomic": 0.06335397438788279,
"volume": 473.52988174547517,
"volume_molar": 9.505545339791354,
"formula_full": "Y6 Al3 Si3 N3 O15",
"formula_reduced": "Y2AlSiNO5",
"formula_anonymous": "ABCD2E5",
"energy": -247.96280856,
"energy_per_atom": -8.265426952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.57480856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2005723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.649000Z",
"spacegroup": 1
},
{
"id": "mp-604430",
"created_at": "2022-09-04T14:41:29.803040Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.986549 0.000000 0.000000\n0.000000 8.427324 0.000000\n0.000000 0.000000 11.909818\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.930314 0.969650 0.386376 Li\n0.930314 0.530350 0.886376 Li\n0.430314 0.030350 0.613624 Li\n0.430314 0.469650 0.113624 Li\n0.447230 0.690829 0.735741 Al\n0.947230 0.190829 0.764259 Al\n0.447230 0.809171 0.235741 Al\n0.947230 0.309171 0.264259 Al\n0.857632 0.664075 0.286277 Si\n0.357632 0.335925 0.713723 Si\n0.357632 0.164075 0.213723 Si\n0.857632 0.835925 0.786277 Si\n0.231895 0.796249 0.499394 H\n0.465063 0.155091 0.437237 H\n0.965063 0.844909 0.562763 H\n0.731895 0.296249 0.000606 H\n0.731895 0.203751 0.500606 H\n0.465063 0.344909 0.937237 H\n0.965063 0.655091 0.062763 H\n0.231895 0.703751 0.999394 H\n0.653552 0.718594 0.859618 O\n0.159330 0.343994 0.829625 O\n0.659330 0.656006 0.170375 O\n0.653552 0.781406 0.359618 O\n0.127331 0.612730 0.024518 O\n0.615278 0.277931 0.233210 O\n0.115278 0.777931 0.266790 O\n0.153552 0.218594 0.640382 O\n0.452274 0.507030 0.669167 O\n0.153552 0.281406 0.140382 O\n0.452274 0.992970 0.169167 O\n0.115278 0.722069 0.766790 O\n0.952274 0.007030 0.830833 O\n0.627331 0.112730 0.475482 O\n0.659330 0.843994 0.670375 O\n0.615278 0.222069 0.733210 O\n0.159330 0.156006 0.329625 O\n0.127331 0.887270 0.524518 O\n0.627331 0.387270 0.975482 O\n0.952274 0.492970 0.330833 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 1.9113479641895035,
"density_atomic": 0.07992176829280673,
"volume": 500.4894267786134,
"volume_molar": 7.535044442381308,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -270.05458186,
"energy_per_atom": -6.7513645465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.31458186,
"band_gap": 4.361000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.323000Z",
"spacegroup": 33
},
{
"id": "mp-42227",
"created_at": "2022-09-04T14:40:32.192421Z",
"structure_string": "Cs2 Zr1 Tl1 O1 F5\n1.0\n-3.429466 3.429466 4.794236\n3.429466 -3.429466 4.794236\n3.429466 3.429466 -4.794236\nCs Zr Tl O F\n2 1 1 1 5\ndirect\n0.748346 0.248346 0.500000 Cs\n0.248346 0.748346 0.500000 Cs\n0.980998 0.980998 0.000000 Zr\n0.513067 0.513067 0.000000 Tl\n0.781170 0.781170 0.000000 O\n0.219475 0.219475 0.429712 F\n0.789763 0.219475 0.000000 F\n0.219475 0.789763 0.000000 F\n0.789763 0.789763 0.570288 F\n0.209598 0.209598 0.000000 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Cs",
"Zr",
"Tl",
"O",
"F"
],
"chemical_system": "Cs-F-O-Tl-Zr",
"density": 4.9505176391924826,
"density_atomic": 0.044337131995895715,
"volume": 225.54458418568208,
"volume_molar": 13.582612336218476,
"formula_full": "Cs2 Zr1 Tl1 O1 F5",
"formula_reduced": "Cs2ZrTlOF5",
"formula_anonymous": "ABCD2E5",
"energy": -58.9150575,
"energy_per_atom": -5.89150575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.9180575,
"band_gap": 4.1464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.140000Z",
"spacegroup": 107
}
]
}