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=energy&page=143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=141",
"results": [
{
"id": "mp-1229290",
"created_at": "2022-09-04T14:47:23.359202Z",
"structure_string": "Cs4 Sc12 H24 Se24 O80\n1.0\n0.000000 0.000000 -9.741305\n0.000000 -13.475657 0.000000\n-16.980384 0.000000 0.000000\nCs Sc H Se O\n4 12 24 24 80\ndirect\n0.489322 0.250000 0.709132 Cs\n0.010678 0.250000 0.209132 Cs\n0.510678 0.750000 0.290868 Cs\n0.989322 0.750000 0.790868 Cs\n0.054041 0.250000 0.936961 Sc\n0.445959 0.250000 0.436961 Sc\n0.945959 0.750000 0.063039 Sc\n0.554041 0.750000 0.563039 Sc\n0.677926 0.500230 0.873801 Sc\n0.822074 0.999770 0.373801 Sc\n0.322074 0.000230 0.126199 Sc\n0.177926 0.499770 0.626199 Sc\n0.322074 0.499770 0.126199 Sc\n0.177926 0.000230 0.626199 Sc\n0.677926 0.999770 0.873801 Sc\n0.822074 0.500230 0.373801 Sc\n0.908318 0.399306 0.023780 H\n0.591682 0.100694 0.523780 H\n0.091682 0.899306 0.976220 H\n0.408318 0.600694 0.476220 H\n0.091682 0.600694 0.976220 H\n0.408318 0.899306 0.476220 H\n0.908318 0.100694 0.023780 H\n0.591682 0.399306 0.523780 H\n0.068528 0.414606 0.037186 H\n0.431472 0.085394 0.537186 H\n0.931472 0.914606 0.962814 H\n0.568528 0.585394 0.462814 H\n0.931472 0.585394 0.962814 H\n0.568528 0.914606 0.462814 H\n0.068528 0.085394 0.037186 H\n0.431472 0.414606 0.537186 H\n0.809562 0.461992 0.185649 H\n0.690438 0.038008 0.685649 H\n0.190438 0.961992 0.814351 H\n0.309562 0.538008 0.314351 H\n0.190438 0.538008 0.814351 H\n0.309562 0.961992 0.314351 H\n0.809562 0.038008 0.185649 H\n0.690438 0.461992 0.685649 H\n0.986441 0.406321 0.785049 Se\n0.513559 0.093679 0.285049 Se\n0.013559 0.906321 0.214951 Se\n0.486441 0.593679 0.714951 Se\n0.013559 0.593679 0.214951 Se\n0.486441 0.906321 0.714951 Se\n0.986441 0.093679 0.785049 Se\n0.513559 0.406321 0.285049 Se\n0.676331 0.250000 0.924114 Se\n0.823669 0.250000 0.424114 Se\n0.323669 0.750000 0.075886 Se\n0.176331 0.750000 0.575886 Se\n0.668258 0.510580 0.081559 Se\n0.831742 0.989420 0.581559 Se\n0.331742 0.010580 0.918441 Se\n0.168258 0.489420 0.418441 Se\n0.331742 0.489420 0.918441 Se\n0.168258 0.010580 0.418441 Se\n0.668258 0.989420 0.081559 Se\n0.831742 0.510580 0.581559 Se\n0.655299 0.750000 0.930244 Se\n0.844701 0.750000 0.430244 Se\n0.344701 0.250000 0.069756 Se\n0.155299 0.250000 0.569756 Se\n0.726877 0.652573 0.878913 O\n0.773123 0.847427 0.378913 O\n0.273123 0.152573 0.121087 O\n0.226877 0.347427 0.621087 O\n0.273123 0.347427 0.121087 O\n0.226877 0.152573 0.621087 O\n0.726877 0.847427 0.878913 O\n0.773123 0.652573 0.378913 O\n0.513830 0.451615 0.078958 O\n0.986170 0.048385 0.578958 O\n0.486170 0.951615 0.921042 O\n0.013830 0.548385 0.421042 O\n0.486170 0.548385 0.921042 O\n0.013830 0.951615 0.421042 O\n0.513830 0.048385 0.078958 O\n0.986170 0.451615 0.578958 O\n0.748388 0.475151 0.995019 O\n0.751612 0.024849 0.495019 O\n0.251612 0.975151 0.004981 O\n0.248388 0.524849 0.504981 O\n0.251612 0.524849 0.004981 O\n0.248388 0.975151 0.504981 O\n0.748388 0.024849 0.995019 O\n0.751612 0.475151 0.495019 O\n0.093908 0.365108 0.859183 O\n0.406092 0.134892 0.359183 O\n0.906092 0.865108 0.140817 O\n0.593908 0.634892 0.640817 O\n0.906092 0.634892 0.140817 O\n0.593908 0.865108 0.640817 O\n0.093908 0.134892 0.859183 O\n0.406092 0.365108 0.359183 O\n0.851036 0.250000 0.906425 O\n0.648964 0.250000 0.406425 O\n0.148964 0.750000 0.093575 O\n0.351036 0.750000 0.593575 O\n0.097237 0.492862 0.742984 O\n0.402763 0.007138 0.242984 O\n0.902763 0.992862 0.257016 O\n0.597237 0.507138 0.757016 O\n0.902763 0.507138 0.257016 O\n0.597237 0.992862 0.757016 O\n0.097237 0.007138 0.742984 O\n0.402763 0.492862 0.242984 O\n0.997338 0.363996 0.028541 O\n0.502662 0.136004 0.528541 O\n0.002662 0.863996 0.971459 O\n0.497338 0.636004 0.471459 O\n0.002662 0.636004 0.971459 O\n0.497338 0.863996 0.471459 O\n0.997338 0.136004 0.028541 O\n0.502662 0.363996 0.528541 O\n0.752276 0.750000 0.015945 O\n0.747724 0.750000 0.515945 O\n0.247724 0.250000 0.984055 O\n0.252276 0.250000 0.484055 O\n0.623968 0.348444 0.866555 O\n0.876032 0.151556 0.366555 O\n0.376032 0.848444 0.133445 O\n0.123968 0.651556 0.633445 O\n0.376032 0.651556 0.133445 O\n0.123968 0.848444 0.633445 O\n0.623968 0.151556 0.866555 O\n0.876032 0.348444 0.366555 O\n0.878330 0.485302 0.834071 O\n0.621670 0.014698 0.334071 O\n0.121670 0.985302 0.165929 O\n0.378330 0.514698 0.665929 O\n0.121670 0.514698 0.165929 O\n0.378330 0.985302 0.665929 O\n0.878330 0.014698 0.834071 O\n0.621670 0.485302 0.334071 O\n0.752547 0.423712 0.145435 O\n0.747453 0.076288 0.645435 O\n0.247453 0.923712 0.854565 O\n0.252547 0.576288 0.354565 O\n0.247453 0.576288 0.854565 O\n0.252547 0.923712 0.354565 O\n0.752547 0.076288 0.145435 O\n0.747453 0.423712 0.645435 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Cs",
"Sc",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-Sc-Se",
"density": 3.1811956230252854,
"density_atomic": 0.06460228736402264,
"volume": 2229.023241678504,
"volume_molar": 9.321869249096839,
"formula_full": "Cs4 Sc12 H24 Se24 O80",
"formula_reduced": "CsSc3H6(Se3O10)2",
"formula_anonymous": "AB3C6D6E20",
"energy": -914.46966917,
"energy_per_atom": -6.3504838136805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -859.50966917,
"band_gap": 4.2325,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0073922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.747000Z",
"spacegroup": 62
},
{
"id": "mp-651075",
"created_at": "2022-09-04T14:41:48.991960Z",
"structure_string": "Nb16 Ni32 O72\n1.0\n0.000000 8.872379 14.487275\n5.106202 0.000000 14.487275\n5.106202 8.872379 0.000000\nNb Ni O\n16 32 72\ndirect\n0.934651 0.710112 0.340058 Nb\n0.495916 0.149670 0.809239 Nb\n0.840133 0.515010 0.935722 Nb\n0.101458 0.752762 0.202528 Nb\n0.734990 0.409867 0.540865 Nb\n0.340058 0.015179 0.934651 Nb\n0.234821 0.909942 0.539888 Nb\n0.100330 0.754084 0.704825 Nb\n0.935722 0.709135 0.840133 Nb\n0.202528 0.943252 0.101458 Nb\n0.809239 0.545175 0.495916 Nb\n0.306748 0.047472 0.497238 Nb\n0.539888 0.315349 0.234821 Nb\n0.540865 0.314278 0.734990 Nb\n0.704825 0.440761 0.100330 Nb\n0.497238 0.148542 0.306748 Nb\n0.303230 0.699026 0.816047 Ni\n0.407048 0.779192 0.714126 Ni\n0.816047 0.181697 0.303230 Ni\n0.322986 0.364591 0.634589 Ni\n0.068303 0.433953 0.550974 Ni\n0.973930 0.026070 0.973930 Ni\n0.223930 0.276070 0.223930 Ni\n0.470808 0.842952 0.150366 Ni\n0.478565 0.521435 0.478565 Ni\n0.220422 0.282917 0.734243 Ni\n0.634589 0.677834 0.322986 Ni\n0.971402 0.343053 0.150599 Ni\n0.306473 0.693527 0.306473 Ni\n0.715054 0.099401 0.906947 Ni\n0.728565 0.771435 0.728565 Ni\n0.714126 0.099634 0.407048 Ni\n0.150599 0.534946 0.971402 Ni\n0.886699 0.927493 0.070488 Ni\n0.322507 0.363301 0.134680 Ni\n0.572166 0.615411 0.885409 Ni\n0.813526 0.186474 0.813526 Ni\n0.734243 0.762417 0.220422 Ni\n0.063526 0.436474 0.063526 Ni\n0.487583 0.515757 0.967083 Ni\n0.550974 0.946770 0.068303 Ni\n0.906947 0.278598 0.715054 Ni\n0.885409 0.927014 0.572166 Ni\n0.070488 0.115320 0.886699 Ni\n0.967083 0.029578 0.487583 Ni\n0.150366 0.535874 0.470808 Ni\n0.556473 0.943527 0.556473 Ni\n0.134680 0.179512 0.322507 Ni\n0.680268 0.722682 0.108281 O\n0.176247 0.896584 0.439228 O\n0.855997 0.226205 0.094069 O\n0.168370 0.583472 0.770930 O\n0.094069 0.823729 0.855997 O\n0.189993 0.238449 0.600284 O\n0.124994 0.125443 0.018038 O\n0.418586 0.829569 0.368678 O\n0.011551 0.060007 0.278726 O\n0.520681 0.890745 0.430932 O\n0.920716 0.330170 0.868592 O\n0.666528 0.081630 0.772773 O\n0.600284 0.971274 0.189993 O\n0.761230 0.141719 0.527318 O\n0.276898 0.646295 0.510804 O\n0.180021 0.226300 0.105821 O\n0.757059 0.816372 0.864060 O\n0.426271 0.155931 0.023795 O\n0.188286 0.907461 0.931644 O\n0.943883 0.639871 0.016122 O\n0.342539 0.061714 0.277391 O\n0.518266 0.232684 0.625558 O\n0.693682 0.402098 0.928228 O\n0.023795 0.394003 0.426271 O\n0.610129 0.306117 0.849875 O\n0.919830 0.329284 0.369478 O\n0.772773 0.479070 0.666528 O\n0.108281 0.488770 0.680268 O\n0.268513 0.980722 0.667464 O\n0.683998 0.739196 0.603705 O\n0.864060 0.562509 0.757059 O\n0.868592 0.880522 0.920716 O\n0.023700 0.069979 0.762142 O\n0.762060 0.810772 0.353416 O\n0.608433 0.306410 0.350595 O\n0.369478 0.381408 0.919830 O\n0.770930 0.477227 0.168370 O\n0.515439 0.899405 0.943590 O\n0.166698 0.582536 0.269278 O\n0.762142 0.144179 0.023700 O\n0.430932 0.157641 0.520681 O\n0.625558 0.623492 0.518266 O\n0.667464 0.083302 0.268513 O\n0.018038 0.731525 0.124994 O\n0.603705 0.973102 0.683998 O\n0.277391 0.318356 0.342539 O\n0.931644 0.972609 0.188286 O\n0.518475 0.231962 0.124557 O\n0.928228 0.975992 0.693682 O\n0.016122 0.400125 0.943883 O\n0.105821 0.487858 0.180021 O\n0.353416 0.073753 0.762060 O\n0.866833 0.881322 0.420431 O\n0.274008 0.321772 0.847902 O\n0.847902 0.556318 0.274008 O\n0.368678 0.383167 0.418586 O\n0.849875 0.233878 0.610129 O\n0.687491 0.385940 0.433628 O\n0.359255 0.729319 0.092359 O\n0.626508 0.624442 0.017316 O\n0.433628 0.492941 0.687491 O\n0.124557 0.125006 0.518475 O\n0.943590 0.641567 0.515439 O\n0.017316 0.731734 0.626508 O\n0.269278 0.981487 0.166698 O\n0.527318 0.569732 0.761230 O\n0.439228 0.487940 0.176247 O\n0.420431 0.831414 0.866833 O\n0.350595 0.734561 0.608433 O\n0.092359 0.819068 0.359255 O\n0.510804 0.566002 0.276898 O\n0.278726 0.649716 0.011551 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Nb",
"Ni",
"O"
],
"chemical_system": "Nb-Ni-O",
"density": 5.713609250537252,
"density_atomic": 0.09141689572633876,
"volume": 1312.6676315855905,
"volume_molar": 6.587557707086874,
"formula_full": "Nb16 Ni32 O72",
"formula_reduced": "Nb2Ni4O9",
"formula_anonymous": "A2B4C9",
"energy": -914.29628597,
"energy_per_atom": -7.619135716416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -783.52028597,
"band_gap": 2.9285,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0003195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.069000Z",
"spacegroup": 43
},
{
"id": "mp-4843",
"created_at": "2022-09-04T14:48:05.126723Z",
"structure_string": "Ce16 Zr16 O64\n1.0\n10.638082 0.000000 0.000000\n0.000000 10.638082 0.000000\n0.000000 0.000000 10.638082\nCe Zr O\n16 16 64\ndirect\n0.373009 0.873543 0.876977 Ce\n0.873009 0.626457 0.123023 Ce\n0.626991 0.373543 0.623023 Ce\n0.626457 0.123023 0.873009 Ce\n0.623023 0.626991 0.373543 Ce\n0.123023 0.873009 0.626457 Ce\n0.873543 0.876977 0.373009 Ce\n0.876977 0.373009 0.873543 Ce\n0.373543 0.623023 0.626991 Ce\n0.126457 0.376977 0.126991 Ce\n0.376977 0.126991 0.126457 Ce\n0.126991 0.126457 0.376977 Ce\n0.623480 0.876520 0.123480 Ce\n0.876520 0.123480 0.623480 Ce\n0.123480 0.623480 0.876520 Ce\n0.376520 0.376520 0.376520 Ce\n0.370966 0.872227 0.374925 Zr\n0.870966 0.627773 0.625075 Zr\n0.629034 0.372227 0.125075 Zr\n0.627773 0.625075 0.870966 Zr\n0.125075 0.629034 0.372227 Zr\n0.625075 0.870966 0.627773 Zr\n0.872227 0.374925 0.370966 Zr\n0.374925 0.370966 0.872227 Zr\n0.372227 0.125075 0.629034 Zr\n0.127773 0.874925 0.129034 Zr\n0.874925 0.129034 0.127773 Zr\n0.129034 0.127773 0.874925 Zr\n0.113570 0.386430 0.613570 Zr\n0.386430 0.613570 0.113570 Zr\n0.613570 0.113570 0.386430 Zr\n0.886430 0.886430 0.886430 Zr\n0.251814 0.748022 0.501319 O\n0.751814 0.751978 0.498681 O\n0.748186 0.248022 0.998681 O\n0.751978 0.498681 0.751814 O\n0.998681 0.748186 0.248022 O\n0.498681 0.751814 0.751978 O\n0.748022 0.501319 0.251814 O\n0.501319 0.251814 0.748022 O\n0.248022 0.998681 0.748186 O\n0.251978 0.001319 0.248186 O\n0.001319 0.248186 0.251978 O\n0.248186 0.251978 0.001319 O\n0.256868 0.747997 0.020122 O\n0.756868 0.752003 0.979878 O\n0.743132 0.247997 0.479878 O\n0.752003 0.979878 0.756868 O\n0.479878 0.743132 0.247997 O\n0.979878 0.756868 0.752003 O\n0.747997 0.020122 0.256868 O\n0.020122 0.256868 0.747997 O\n0.247997 0.479878 0.743132 O\n0.252003 0.520122 0.243132 O\n0.520122 0.243132 0.252003 O\n0.500486 0.759162 0.499860 O\n0.243132 0.252003 0.520122 O\n0.000140 0.499514 0.259162 O\n0.499860 0.500486 0.759162 O\n0.499514 0.259162 0.000140 O\n0.759162 0.499860 0.500486 O\n0.259162 0.000140 0.499514 O\n0.000486 0.740838 0.500140 O\n0.740838 0.500140 0.000486 O\n0.255751 0.255751 0.255751 O\n0.244249 0.744249 0.755751 O\n0.755751 0.244249 0.744249 O\n0.744249 0.755751 0.244249 O\n0.500032 0.500032 0.500032 O\n0.999968 0.499968 0.000032 O\n0.000032 0.999968 0.499968 O\n0.499968 0.000032 0.999968 O\n0.730762 0.730762 0.730762 O\n0.769238 0.269238 0.230762 O\n0.230762 0.769238 0.269238 O\n0.269238 0.230762 0.769238 O\n0.000151 0.000151 0.000151 O\n0.499849 0.999849 0.500151 O\n0.500151 0.499849 0.999849 O\n0.999849 0.500151 0.499849 O\n0.001787 0.008139 0.759842 O\n0.759842 0.001787 0.008139 O\n0.008139 0.759842 0.001787 O\n0.491861 0.240158 0.501787 O\n0.259842 0.498213 0.991861 O\n0.991861 0.259842 0.498213 O\n0.740158 0.998213 0.508139 O\n0.240158 0.501787 0.491861 O\n0.508139 0.740158 0.998213 O\n0.501787 0.491861 0.240158 O\n0.998213 0.508139 0.740158 O\n0.498213 0.991861 0.259842 O\n0.999860 0.999514 0.240838 O\n0.240838 0.999860 0.999514 O\n0.999514 0.240838 0.999860 O\n0.500140 0.000486 0.740838 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Ce",
"Zr",
"O"
],
"chemical_system": "Ce-O-Zr",
"density": 6.517751836167932,
"density_atomic": 0.07974091820963396,
"volume": 1203.8988533794145,
"volume_molar": 7.552133704013995,
"formula_full": "Ce16 Zr16 O64",
"formula_reduced": "CeZrO4",
"formula_anonymous": "ABC4",
"energy": -913.90833659,
"energy_per_atom": -9.519878506145833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -869.94033659,
"band_gap": 1.7423000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.363000Z",
"spacegroup": 198
},
{
"id": "mp-863386",
"created_at": "2022-09-04T14:44:11.574220Z",
"structure_string": "Li18 Co18 P18 O72\n1.0\n7.482897 -12.960758 0.000000\n7.482897 12.960758 0.000000\n0.000000 0.000000 7.897742\nLi Co P O\n18 18 18 72\ndirect\n0.009836 0.690323 0.497364 Li\n0.339119 0.989052 0.572067 Li\n0.010948 0.350067 0.572067 Li\n0.333333 0.666667 0.663362 Li\n0.000000 0.000000 0.909389 Li\n0.000000 0.000000 0.409389 Li\n0.333333 0.666667 0.162418 Li\n0.309677 0.319513 0.497364 Li\n0.350067 0.339119 0.072067 Li\n0.680487 0.990164 0.497364 Li\n0.319513 0.009836 0.997364 Li\n0.649933 0.660881 0.572067 Li\n0.690323 0.680487 0.997364 Li\n0.666667 0.333333 0.163362 Li\n0.666667 0.333333 0.662418 Li\n0.989052 0.649933 0.072067 Li\n0.660881 0.010948 0.072067 Li\n0.990164 0.309677 0.997364 Li\n0.091132 0.870578 0.812354 Co\n0.113891 0.577478 0.750239 Co\n0.246802 0.798632 0.262254 Co\n0.201368 0.448170 0.262254 Co\n0.463587 0.886109 0.750239 Co\n0.129422 0.220554 0.812354 Co\n0.422522 0.536413 0.750239 Co\n0.220554 0.091132 0.312354 Co\n0.551830 0.753198 0.262254 Co\n0.448170 0.246802 0.762254 Co\n0.779446 0.908868 0.812354 Co\n0.577478 0.463587 0.250239 Co\n0.870578 0.779446 0.312354 Co\n0.536413 0.113891 0.250239 Co\n0.798632 0.551830 0.762254 Co\n0.753198 0.201368 0.762254 Co\n0.886109 0.422522 0.250239 Co\n0.908868 0.129422 0.312354 Co\n0.095110 0.870582 0.209277 P\n0.107495 0.575927 0.359766 P\n0.240365 0.796718 0.861851 P\n0.203282 0.443646 0.861851 P\n0.468432 0.892505 0.359766 P\n0.129418 0.224528 0.209277 P\n0.424073 0.531568 0.359766 P\n0.556354 0.759635 0.861851 P\n0.224528 0.095110 0.709277 P\n0.775472 0.904890 0.209277 P\n0.443646 0.240365 0.361851 P\n0.575927 0.468432 0.859766 P\n0.870582 0.775472 0.709277 P\n0.531568 0.107495 0.859766 P\n0.796718 0.556354 0.361851 P\n0.759635 0.203282 0.361851 P\n0.892505 0.424073 0.859766 P\n0.904890 0.129418 0.709277 P\n0.019148 0.894675 0.307499 O\n0.043275 0.813168 0.042486 O\n0.196280 0.973382 0.168087 O\n0.117801 0.798713 0.321798 O\n0.014189 0.557783 0.249746 O\n0.221012 0.873622 0.756117 O\n0.138703 0.694276 0.897485 O\n0.105051 0.630293 0.526198 O\n0.292423 0.852430 0.030488 O\n0.209512 0.649282 0.263733 O\n0.104732 0.472494 0.401136 O\n0.367761 0.895268 0.401136 O\n0.026618 0.222898 0.168087 O\n0.316056 0.773265 0.761092 O\n0.226735 0.542791 0.761092 O\n0.147570 0.439992 0.030488 O\n0.126378 0.347390 0.756117 O\n0.201287 0.319088 0.321798 O\n0.543594 0.985811 0.249746 O\n0.525243 0.894949 0.526198 O\n0.186832 0.230107 0.042486 O\n0.105325 0.124472 0.307499 O\n0.439771 0.790488 0.263733 O\n0.350718 0.560229 0.263733 O\n0.305724 0.444427 0.897485 O\n0.222898 0.196280 0.668087 O\n0.555573 0.861297 0.897485 O\n0.124472 0.019148 0.807499 O\n0.457209 0.683944 0.761092 O\n0.369707 0.474757 0.526198 O\n0.230107 0.043275 0.542486 O\n0.560008 0.707577 0.030488 O\n0.527506 0.632239 0.401136 O\n0.442217 0.456406 0.249746 O\n0.347390 0.221012 0.256117 O\n0.680912 0.882199 0.321798 O\n0.319088 0.117801 0.821798 O\n0.652610 0.778988 0.756117 O\n0.557783 0.543594 0.749746 O\n0.472494 0.367761 0.901136 O\n0.439992 0.292423 0.530488 O\n0.769893 0.956725 0.042486 O\n0.630293 0.525243 0.026198 O\n0.542791 0.316056 0.261092 O\n0.875528 0.980852 0.307499 O\n0.444427 0.138703 0.397485 O\n0.777102 0.803720 0.168087 O\n0.694276 0.555573 0.397485 O\n0.649282 0.439771 0.763733 O\n0.560229 0.209512 0.763733 O\n0.894675 0.875528 0.807499 O\n0.813168 0.769893 0.542486 O\n0.474757 0.105051 0.026198 O\n0.456406 0.014189 0.749746 O\n0.798713 0.680912 0.821798 O\n0.873622 0.652610 0.256117 O\n0.852430 0.560008 0.530488 O\n0.773265 0.457209 0.261092 O\n0.683944 0.226735 0.261092 O\n0.973382 0.777102 0.668087 O\n0.632239 0.104732 0.901136 O\n0.895268 0.527506 0.901136 O\n0.790488 0.350718 0.763733 O\n0.707577 0.147570 0.530488 O\n0.894949 0.369707 0.026198 O\n0.861297 0.305724 0.397485 O\n0.778988 0.126378 0.256117 O\n0.985811 0.442217 0.749746 O\n0.882199 0.201287 0.821798 O\n0.803720 0.026618 0.668087 O\n0.956725 0.186832 0.542486 O\n0.980852 0.105325 0.807499 O\n",
"nsites": 126,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.13832245773044,
"density_atomic": 0.0822502900597818,
"volume": 1531.909491242155,
"volume_molar": 7.321725863365273,
"formula_full": "Li18 Co18 P18 O72",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -913.71121065,
"energy_per_atom": -7.251676275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -834.76321065,
"band_gap": 2.8406,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.1311211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.723000Z",
"spacegroup": 173
},
{
"id": "mp-735701",
"created_at": "2022-09-04T14:47:37.088227Z",
"structure_string": "K2 Fe6 P16 H44 O72\n1.0\n4.873692 8.518133 0.000000\n-4.873692 8.518133 0.000000\n0.000000 0.616386 17.993441\nK Fe P H O\n2 6 16 44 72\ndirect\n0.234853 0.765147 0.250000 K\n0.765147 0.234853 0.750000 K\n0.238793 0.184062 0.243019 Fe\n0.815938 0.761207 0.256981 Fe\n0.761207 0.815938 0.756981 Fe\n0.184062 0.238793 0.743019 Fe\n0.656749 0.343251 0.250000 Fe\n0.343251 0.656749 0.750000 Fe\n0.875470 0.007242 0.353980 P\n0.992758 0.124530 0.146020 P\n0.124530 0.992758 0.646020 P\n0.007242 0.875470 0.853980 P\n0.118189 0.527844 0.146009 P\n0.472156 0.881811 0.353991 P\n0.881811 0.472156 0.853991 P\n0.527844 0.118189 0.646009 P\n0.353263 0.391445 0.352108 P\n0.608555 0.646737 0.147892 P\n0.646737 0.608555 0.647892 P\n0.391445 0.353263 0.852108 P\n0.577669 0.101107 0.157579 P\n0.898893 0.422331 0.342421 P\n0.422331 0.898893 0.842421 P\n0.101107 0.577669 0.657579 P\n0.996696 0.348523 0.455152 H\n0.651477 0.003304 0.044848 H\n0.003304 0.651477 0.544848 H\n0.348523 0.996696 0.955152 H\n0.380700 0.422374 0.151524 H\n0.577626 0.619300 0.348476 H\n0.619300 0.577626 0.848476 H\n0.422374 0.380700 0.651524 H\n0.937847 0.652324 0.058441 H\n0.347676 0.062153 0.441559 H\n0.062153 0.347676 0.941559 H\n0.652324 0.937847 0.558441 H\n0.887230 0.968919 0.160015 H\n0.031081 0.112770 0.339985 H\n0.112770 0.031081 0.839985 H\n0.968919 0.887230 0.660015 H\n0.901063 0.222870 0.035622 H\n0.777130 0.098937 0.464378 H\n0.098937 0.777130 0.964378 H\n0.222870 0.901063 0.535622 H\n0.091618 0.551441 0.352401 H\n0.448559 0.908382 0.147599 H\n0.908382 0.448559 0.647599 H\n0.551441 0.091618 0.852401 H\n0.519125 0.315488 0.447352 H\n0.684512 0.480875 0.052648 H\n0.480875 0.684512 0.552648 H\n0.315488 0.519125 0.947352 H\n0.751274 0.710095 0.504548 H\n0.289905 0.248726 0.995452 H\n0.248726 0.289905 0.495452 H\n0.710095 0.751274 0.004548 H\n0.813437 0.821979 0.472246 H\n0.178021 0.186563 0.027754 H\n0.186563 0.178021 0.527754 H\n0.821979 0.813437 0.972246 H\n0.699201 0.349943 0.952705 H\n0.650057 0.300799 0.547295 H\n0.300799 0.650057 0.047295 H\n0.349943 0.699201 0.452705 H\n0.658765 0.258304 0.016934 H\n0.741696 0.341235 0.483066 H\n0.341235 0.741696 0.983066 H\n0.258304 0.658765 0.516934 H\n0.842599 0.255198 0.181860 O\n0.744802 0.157401 0.318140 O\n0.157401 0.744802 0.818140 O\n0.255198 0.842599 0.681860 O\n0.147762 0.082322 0.181171 O\n0.917678 0.852238 0.318829 O\n0.852238 0.917678 0.818829 O\n0.082322 0.147762 0.681171 O\n0.988335 0.966047 0.143132 O\n0.033953 0.011665 0.356868 O\n0.011665 0.033953 0.856868 O\n0.966047 0.988335 0.643132 O\n0.005078 0.172650 0.061931 O\n0.827350 0.994922 0.438069 O\n0.994922 0.827350 0.938069 O\n0.172650 0.005078 0.561931 O\n0.631674 0.854026 0.326653 O\n0.145974 0.368326 0.173347 O\n0.368326 0.145974 0.673347 O\n0.854026 0.631674 0.826653 O\n0.020577 0.665001 0.197761 O\n0.334999 0.979423 0.302239 O\n0.979423 0.334999 0.802239 O\n0.665001 0.020577 0.697761 O\n0.048986 0.565656 0.065340 O\n0.434344 0.951014 0.434660 O\n0.951014 0.434344 0.934660 O\n0.565656 0.048986 0.565340 O\n0.283900 0.518423 0.130499 O\n0.481577 0.716100 0.369501 O\n0.716100 0.481577 0.869501 O\n0.518423 0.283900 0.630499 O\n0.326352 0.274430 0.311670 O\n0.725570 0.673648 0.188330 O\n0.673648 0.725570 0.688330 O\n0.274430 0.326352 0.811670 O\n0.458014 0.445342 0.312667 O\n0.554658 0.541986 0.187333 O\n0.541986 0.554658 0.687333 O\n0.445342 0.458014 0.812667 O\n0.420507 0.318974 0.431840 O\n0.681026 0.579493 0.068160 O\n0.579493 0.681026 0.568160 O\n0.318974 0.420507 0.931840 O\n0.190898 0.547055 0.369571 O\n0.452945 0.809102 0.130429 O\n0.809102 0.452945 0.630429 O\n0.547055 0.190898 0.869571 O\n0.541937 0.264624 0.182949 O\n0.735376 0.458063 0.317051 O\n0.458063 0.735376 0.817051 O\n0.264624 0.541937 0.682949 O\n0.733558 0.962443 0.187763 O\n0.037557 0.266442 0.312237 O\n0.266442 0.037557 0.812237 O\n0.962443 0.733558 0.687763 O\n0.926621 0.561361 0.325850 O\n0.438639 0.073379 0.174150 O\n0.073379 0.438639 0.674150 O\n0.561361 0.926621 0.825850 O\n0.601191 0.109734 0.069032 O\n0.890266 0.398809 0.430968 O\n0.398809 0.890266 0.930968 O\n0.109734 0.601191 0.569032 O\n0.681657 0.287349 0.494499 O\n0.712651 0.318343 0.005501 O\n0.318343 0.712651 0.505501 O\n0.287349 0.681657 0.994499 O\n0.241346 0.185911 0.984138 O\n0.814089 0.758654 0.515862 O\n0.758654 0.814089 0.015862 O\n0.185911 0.241346 0.484138 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-K-O-P",
"density": 2.3398393286362817,
"density_atomic": 0.09370900341488116,
"volume": 1493.9866490754691,
"volume_molar": 6.426427067352285,
"formula_full": "K2 Fe6 P16 H44 O72",
"formula_reduced": "KFe3P8(H11O18)2",
"formula_anonymous": "AB3C8D22E36",
"energy": -913.31809036,
"energy_per_atom": -6.523700645428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -850.31809036,
"band_gap": 2.8003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8623613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.922000Z",
"spacegroup": 15
},
{
"id": "mp-1173868",
"created_at": "2022-09-04T14:41:16.497697Z",
"structure_string": "Na12 Mg5 Al2 Si29 O72\n1.0\n5.038668 0.000000 -1.780785\n0.000000 8.717606 0.000000\n2.597125 0.000000 27.809622\nNa Mg Al Si O\n12 5 2 29 72\ndirect\n0.000000 0.540111 0.750000 Na\n0.000153 0.538042 0.416688 Na\n0.497350 0.044635 0.916172 Na\n0.500000 0.957014 0.750000 Na\n0.999847 0.538042 0.083312 Na\n0.502650 0.044635 0.583828 Na\n0.499812 0.954111 0.416709 Na\n0.003030 0.460558 0.917553 Na\n0.500000 0.045791 0.250000 Na\n0.500188 0.954111 0.083291 Na\n0.996970 0.460558 0.582447 Na\n0.000000 0.461841 0.250000 Na\n0.500862 0.654006 0.917231 Mg\n0.499138 0.654006 0.582769 Mg\n0.499834 0.346179 0.416644 Mg\n0.500000 0.653688 0.250000 Mg\n0.500166 0.346179 0.083356 Mg\n0.000000 0.154832 0.750000 Al\n0.500000 0.346929 0.750000 Al\n0.185071 0.150746 0.985008 Si\n0.184632 0.845615 0.818958 Si\n0.305930 0.336747 0.846497 Si\n0.000054 0.152887 0.416739 Si\n0.190461 0.154103 0.651611 Si\n0.302116 0.662495 0.680054 Si\n0.184829 0.848554 0.485236 Si\n0.297988 0.332904 0.512627 Si\n0.999946 0.152887 0.083261 Si\n0.184731 0.151269 0.318314 Si\n0.702012 0.332904 0.987373 Si\n0.298083 0.666584 0.345900 Si\n0.184595 0.848657 0.151595 Si\n0.697884 0.662495 0.819946 Si\n0.298013 0.333389 0.179217 Si\n0.809539 0.154103 0.848389 Si\n0.694070 0.336747 0.653503 Si\n0.297547 0.666364 0.012662 Si\n0.815368 0.845615 0.681042 Si\n0.000433 0.845916 0.916336 Si\n0.702453 0.666364 0.487338 Si\n0.814929 0.150746 0.514992 Si\n0.701987 0.333389 0.320783 Si\n0.815405 0.848657 0.348405 Si\n0.999567 0.845916 0.583664 Si\n0.701917 0.666584 0.154100 Si\n0.815269 0.151269 0.181686 Si\n0.815171 0.848554 0.014764 Si\n0.000000 0.847033 0.250000 Si\n0.087861 0.240694 0.868406 O\n0.178892 0.984273 0.958217 O\n0.196871 0.692262 0.952284 O\n0.088657 0.754275 0.703942 O\n0.240171 0.838587 0.879936 O\n0.179075 0.013393 0.795250 O\n0.233565 0.320101 0.785417 O\n0.310114 0.506079 0.867639 O\n0.423749 0.239916 0.969322 O\n0.089700 0.237739 0.537506 O\n0.266838 0.171423 0.712256 O\n0.179293 0.984328 0.626068 O\n0.201841 0.688155 0.619556 O\n0.322270 0.491969 0.703528 O\n0.420656 0.754005 0.802158 O\n0.091074 0.762200 0.371018 O\n0.240441 0.842386 0.546344 O\n0.179903 0.015329 0.458755 O\n0.199215 0.306314 0.452106 O\n0.309774 0.503608 0.532743 O\n0.419557 0.243277 0.632283 O\n0.580443 0.243277 0.867717 O\n0.090844 0.237811 0.204311 O\n0.240410 0.156557 0.379238 O\n0.690226 0.503608 0.967257 O\n0.179720 0.984520 0.291808 O\n0.199110 0.693186 0.285412 O\n0.310561 0.496230 0.366432 O\n0.759559 0.842386 0.953656 O\n0.424694 0.760042 0.469779 O\n0.579344 0.754005 0.697842 O\n0.090578 0.762343 0.037686 O\n0.240340 0.843272 0.212512 O\n0.677730 0.491969 0.796472 O\n0.179473 0.015399 0.125065 O\n0.199041 0.306765 0.118721 O\n0.798159 0.688155 0.880444 O\n0.820707 0.984328 0.873932 O\n0.310669 0.503700 0.199760 O\n0.733162 0.171423 0.787744 O\n0.910300 0.237739 0.962494 O\n0.424222 0.240084 0.302803 O\n0.576251 0.239916 0.530678 O\n0.240753 0.156352 0.045900 O\n0.689886 0.506079 0.632361 O\n0.766435 0.320101 0.714583 O\n0.820925 0.013393 0.704750 O\n0.310849 0.496208 0.033286 O\n0.759829 0.838587 0.620064 O\n0.911343 0.754275 0.796058 O\n0.424138 0.759837 0.136095 O\n0.575862 0.759837 0.363905 O\n0.689151 0.496208 0.466714 O\n0.803129 0.692262 0.547716 O\n0.821108 0.984273 0.541783 O\n0.759247 0.156352 0.454100 O\n0.912139 0.240694 0.631594 O\n0.575778 0.240084 0.197197 O\n0.689331 0.503700 0.300240 O\n0.800959 0.306765 0.381279 O\n0.820527 0.015399 0.374935 O\n0.759660 0.843272 0.287488 O\n0.909422 0.762343 0.462314 O\n0.575306 0.760042 0.030221 O\n0.689439 0.496230 0.133568 O\n0.800890 0.693186 0.214588 O\n0.820280 0.984520 0.208192 O\n0.759590 0.156557 0.120762 O\n0.909156 0.237811 0.295689 O\n0.800785 0.306314 0.047894 O\n0.820097 0.015329 0.041245 O\n0.908926 0.762200 0.128982 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Na",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mg-Na-O-Si",
"density": 3.18169708347937,
"density_atomic": 0.09509776632381746,
"volume": 1261.8592911150818,
"volume_molar": 6.332578558674033,
"formula_full": "Na12 Mg5 Al2 Si29 O72",
"formula_reduced": "Na12Mg5Al2Si29O72",
"formula_anonymous": "A2B5C12D29E72",
"energy": -913.20308321,
"energy_per_atom": -7.6100256934166675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.73908321,
"band_gap": 4.8614,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.628000Z",
"spacegroup": 3
},
{
"id": "mp-556641",
"created_at": "2022-09-04T14:45:13.703774Z",
"structure_string": "Na16 Li8 Al8 P16 H16 O72\n1.0\n7.031867 0.000000 0.000000\n0.000000 14.208609 0.000000\n0.000000 0.000000 14.247314\nNa Li Al P H O\n16 8 8 16 16 72\ndirect\n0.958733 0.000000 0.250000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.250000 0.753593 Na\n0.500000 0.000000 0.500000 Na\n0.041267 0.500000 0.250000 Na\n0.000000 0.750000 0.246407 Na\n0.041267 0.000000 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.479287 Na\n0.500000 0.750000 0.020713 Na\n0.500000 0.750000 0.520713 Na\n0.000000 0.750000 0.746407 Na\n0.000000 0.250000 0.253593 Na\n0.500000 0.500000 0.500000 Na\n0.958733 0.500000 0.750000 Na\n0.500000 0.250000 0.979287 Na\n0.260037 0.125788 0.125824 Li\n0.260037 0.874212 0.374176 Li\n0.260037 0.374212 0.625824 Li\n0.739963 0.874212 0.874176 Li\n0.739963 0.125788 0.625824 Li\n0.260037 0.625788 0.874176 Li\n0.739963 0.625788 0.374176 Li\n0.739963 0.374212 0.125824 Li\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.250000 0.498902 Al\n0.000000 0.750000 0.501098 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.250000 0.998902 Al\n0.000000 0.750000 0.001098 Al\n0.000000 0.000000 0.500000 Al\n0.278110 0.870316 0.868092 P\n0.261111 0.379056 0.856488 P\n0.721890 0.370316 0.631908 P\n0.721890 0.870316 0.368092 P\n0.261111 0.879056 0.143512 P\n0.738889 0.879056 0.643512 P\n0.261111 0.120944 0.356488 P\n0.721890 0.629684 0.868092 P\n0.278110 0.370316 0.131908 P\n0.721890 0.129684 0.131908 P\n0.738889 0.120944 0.856488 P\n0.278110 0.629684 0.368092 P\n0.278110 0.129684 0.631908 P\n0.738889 0.379056 0.356488 P\n0.261111 0.620944 0.643512 P\n0.738889 0.620944 0.143512 P\n0.589444 0.126432 0.296784 H\n0.410556 0.126432 0.796784 H\n0.199331 0.125393 0.940279 H\n0.800669 0.125393 0.440279 H\n0.800669 0.625393 0.559721 H\n0.800669 0.874607 0.059721 H\n0.410556 0.373568 0.296784 H\n0.410556 0.626432 0.203216 H\n0.199331 0.374607 0.440279 H\n0.589444 0.626432 0.703216 H\n0.410556 0.873568 0.703216 H\n0.589444 0.373568 0.796784 H\n0.199331 0.874607 0.559721 H\n0.589444 0.873568 0.203216 H\n0.800669 0.374607 0.940279 H\n0.199331 0.625393 0.059721 H\n0.194704 0.469071 0.910354 O\n0.837858 0.458492 0.599408 O\n0.479179 0.628589 0.408312 O\n0.886584 0.124734 0.494196 O\n0.171589 0.279707 0.098675 O\n0.828411 0.220293 0.098675 O\n0.515914 0.876709 0.637001 O\n0.185054 0.211134 0.407194 O\n0.805296 0.030929 0.910354 O\n0.484086 0.623291 0.637001 O\n0.275128 0.629528 0.258675 O\n0.162142 0.458492 0.099408 O\n0.484086 0.876709 0.137001 O\n0.515914 0.623291 0.137001 O\n0.814946 0.711134 0.092806 O\n0.162142 0.958492 0.900592 O\n0.808845 0.118964 0.755338 O\n0.185054 0.711134 0.592806 O\n0.886584 0.875266 0.005804 O\n0.484086 0.376709 0.862999 O\n0.479179 0.871411 0.908312 O\n0.191155 0.381036 0.755338 O\n0.171589 0.720293 0.401325 O\n0.520821 0.871411 0.408312 O\n0.886584 0.624734 0.505804 O\n0.808845 0.381036 0.255338 O\n0.520821 0.128589 0.091688 O\n0.113416 0.375266 0.494196 O\n0.275128 0.870472 0.758675 O\n0.194704 0.530929 0.589646 O\n0.805296 0.969071 0.589646 O\n0.828411 0.279707 0.598675 O\n0.113416 0.124734 0.994196 O\n0.520821 0.628589 0.908312 O\n0.828411 0.720293 0.901325 O\n0.837858 0.958492 0.400592 O\n0.724872 0.629528 0.758675 O\n0.724872 0.129528 0.241325 O\n0.479179 0.128589 0.591688 O\n0.479179 0.371411 0.091688 O\n0.837858 0.041508 0.099408 O\n0.515914 0.123291 0.862999 O\n0.194704 0.030929 0.410354 O\n0.275128 0.129528 0.741325 O\n0.275128 0.370472 0.241325 O\n0.484086 0.123291 0.362999 O\n0.113416 0.624734 0.005804 O\n0.162142 0.041508 0.599408 O\n0.837858 0.541508 0.900592 O\n0.808845 0.881036 0.744662 O\n0.886584 0.375266 0.994196 O\n0.515914 0.376709 0.362999 O\n0.194704 0.969071 0.089646 O\n0.185054 0.788866 0.092806 O\n0.724872 0.870472 0.258675 O\n0.828411 0.779707 0.401325 O\n0.185054 0.288866 0.907194 O\n0.724872 0.370472 0.741325 O\n0.113416 0.875266 0.505804 O\n0.814946 0.788866 0.592806 O\n0.805296 0.469071 0.410354 O\n0.171589 0.779707 0.901325 O\n0.814946 0.211134 0.907194 O\n0.191155 0.618964 0.744662 O\n0.191155 0.881036 0.244662 O\n0.805296 0.530929 0.089646 O\n0.814946 0.288866 0.407194 O\n0.171589 0.220293 0.598675 O\n0.162142 0.541508 0.400592 O\n0.191155 0.118964 0.255338 O\n0.520821 0.371411 0.591688 O\n0.808845 0.618964 0.244662 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Na",
"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Li-Na-O-P",
"density": 2.6863668575260817,
"density_atomic": 0.09553966215813492,
"volume": 1423.4925781388688,
"volume_molar": 6.303288732623212,
"formula_full": "Na16 Li8 Al8 P16 H16 O72",
"formula_reduced": "Na2LiAlP2H2O9",
"formula_anonymous": "ABC2D2E2F9",
"energy": -913.15360046,
"energy_per_atom": -6.714364709264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.68960046,
"band_gap": 5.2826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.406000Z",
"spacegroup": 54
},
{
"id": "mp-709068",
"created_at": "2022-09-04T14:41:37.170631Z",
"structure_string": "H84 Os4 C36 N4 O28\n1.0\n12.751753 0.000000 0.000000\n0.000000 9.378468 0.000000\n0.000000 7.755154 12.700020\nH Os C N O\n84 4 36 4 28\ndirect\n0.716089 0.770395 0.920042 H\n0.783911 0.770395 0.420042 H\n0.283911 0.229605 0.079958 H\n0.216089 0.229605 0.579958 H\n0.642247 0.924992 0.929130 H\n0.857753 0.924992 0.429130 H\n0.357753 0.075008 0.070870 H\n0.142247 0.075008 0.570870 H\n0.577196 0.744780 0.941367 H\n0.922804 0.744780 0.441367 H\n0.422804 0.255220 0.058633 H\n0.077196 0.255220 0.558633 H\n0.815120 0.436761 0.572160 H\n0.684880 0.436761 0.072160 H\n0.184880 0.563239 0.427840 H\n0.315120 0.563239 0.927840 H\n0.905793 0.284871 0.578927 H\n0.594207 0.284871 0.078927 H\n0.094207 0.715129 0.421073 H\n0.405793 0.715129 0.921073 H\n0.845742 0.433013 0.455541 H\n0.654258 0.433013 0.955541 H\n0.154258 0.566987 0.544459 H\n0.345742 0.566987 0.044459 H\n0.582488 0.180070 0.259064 H\n0.917512 0.180070 0.759064 H\n0.417512 0.819930 0.740936 H\n0.082488 0.819930 0.240936 H\n0.693308 0.183862 0.332825 H\n0.806692 0.183862 0.832825 H\n0.306692 0.816138 0.667175 H\n0.193308 0.816138 0.167175 H\n0.639164 0.989872 0.360825 H\n0.860836 0.989872 0.860825 H\n0.360836 0.010128 0.639175 H\n0.139164 0.010128 0.139175 H\n0.551768 0.417237 0.417631 H\n0.948232 0.417237 0.917631 H\n0.448232 0.582763 0.582369 H\n0.051768 0.582763 0.082369 H\n0.552714 0.615892 0.409323 H\n0.947286 0.615892 0.909323 H\n0.447286 0.384108 0.590677 H\n0.052714 0.384108 0.090677 H\n0.659832 0.562193 0.354754 H\n0.840168 0.562193 0.854754 H\n0.340168 0.437807 0.645246 H\n0.159832 0.437807 0.145246 H\n0.381631 0.484498 0.336507 H\n0.118369 0.484498 0.836507 H\n0.618369 0.515502 0.663493 H\n0.881631 0.515502 0.163493 H\n0.362057 0.676177 0.211543 H\n0.137943 0.676177 0.711543 H\n0.637943 0.323823 0.788457 H\n0.862057 0.323823 0.288457 H\n0.384284 0.684754 0.327401 H\n0.115716 0.684754 0.827401 H\n0.615716 0.315246 0.672599 H\n0.884284 0.315246 0.172599 H\n0.632222 0.821031 0.187360 H\n0.867778 0.821031 0.687360 H\n0.367778 0.178969 0.812640 H\n0.132222 0.178969 0.312640 H\n0.525840 0.869776 0.248189 H\n0.974160 0.869776 0.748189 H\n0.474160 0.130224 0.751811 H\n0.025840 0.130224 0.251811 H\n0.504220 0.868338 0.129727 H\n0.995780 0.868338 0.629727 H\n0.495780 0.131662 0.870273 H\n0.004220 0.131662 0.370273 H\n0.632465 0.554004 0.198576 H\n0.867535 0.554004 0.698576 H\n0.367535 0.445996 0.801424 H\n0.132465 0.445996 0.301424 H\n0.514763 0.427906 0.238260 H\n0.985237 0.427906 0.738260 H\n0.485237 0.572094 0.761740 H\n0.014763 0.572094 0.261740 H\n0.514265 0.635997 0.124514 H\n0.985735 0.635997 0.624514 H\n0.485735 0.364003 0.875486 H\n0.014265 0.364003 0.375486 H\n0.606401 0.996819 0.574752 Os\n0.893599 0.996819 0.074752 Os\n0.393599 0.003181 0.425248 Os\n0.106401 0.003181 0.925248 Os\n0.641839 0.854668 0.735823 C\n0.858161 0.854668 0.235823 C\n0.358161 0.145332 0.264177 C\n0.141839 0.145332 0.764177 C\n0.748067 0.128409 0.541220 C\n0.751933 0.128409 0.041220 C\n0.251933 0.871591 0.458780 C\n0.248067 0.871591 0.958780 C\n0.640889 0.836057 0.902446 C\n0.859111 0.836057 0.402446 C\n0.359111 0.163943 0.097554 C\n0.140889 0.163943 0.597554 C\n0.834257 0.356431 0.541192 C\n0.665743 0.356431 0.041192 C\n0.165743 0.643569 0.458808 C\n0.334257 0.643569 0.958808 C\n0.619487 0.119197 0.337454 C\n0.880513 0.119197 0.837454 C\n0.380513 0.880803 0.662546 C\n0.119487 0.880803 0.162546 C\n0.575377 0.548481 0.370381 C\n0.924623 0.548481 0.870381 C\n0.424623 0.451519 0.629619 C\n0.075377 0.451519 0.129619 C\n0.402477 0.616957 0.287569 C\n0.097523 0.616957 0.787569 C\n0.597523 0.383043 0.712431 C\n0.902477 0.383043 0.212431 C\n0.548054 0.811320 0.203707 C\n0.951946 0.811320 0.703707 C\n0.451946 0.188680 0.796293 C\n0.048054 0.188680 0.296293 C\n0.546815 0.554044 0.203331 C\n0.953185 0.554044 0.703331 C\n0.453185 0.445956 0.796669 C\n0.046815 0.445956 0.296669 C\n0.518296 0.630198 0.267066 N\n0.981704 0.630198 0.767066 N\n0.481704 0.369802 0.732934 N\n0.018296 0.369802 0.232934 N\n0.538931 0.150124 0.586621 O\n0.961069 0.150124 0.086621 O\n0.461069 0.849876 0.413379 O\n0.038931 0.849876 0.913379 O\n0.662099 0.840867 0.558731 O\n0.837901 0.840867 0.058731 O\n0.337901 0.159133 0.441269 O\n0.162099 0.159133 0.941269 O\n0.549717 0.122261 0.410668 O\n0.950283 0.122261 0.910668 O\n0.450283 0.877739 0.589332 O\n0.049717 0.877739 0.089332 O\n0.622441 0.934396 0.789651 O\n0.877559 0.934396 0.289651 O\n0.377559 0.065604 0.210349 O\n0.122441 0.065604 0.710349 O\n0.672542 0.708859 0.782732 O\n0.827458 0.708859 0.282732 O\n0.327458 0.291141 0.217268 O\n0.172542 0.291141 0.717268 O\n0.825947 0.112700 0.498393 O\n0.674053 0.112700 0.998393 O\n0.174053 0.887300 0.501607 O\n0.325947 0.887300 0.001607 O\n0.744637 0.247326 0.568565 O\n0.755363 0.247326 0.068565 O\n0.255363 0.752674 0.431435 O\n0.244637 0.752674 0.931435 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"H",
"Os",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Os",
"density": 1.9482570283530187,
"density_atomic": 0.1027113412971035,
"volume": 1518.81961650908,
"volume_molar": 5.86317020491468,
"formula_full": "H84 Os4 C36 N4 O28",
"formula_reduced": "H21OsC9NO7",
"formula_anonymous": "ABC7D9E21",
"energy": -912.96904037,
"energy_per_atom": -5.852365643397436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -892.28904037,
"band_gap": 2.0118,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.640000Z",
"spacegroup": 14
},
{
"id": "mp-707477",
"created_at": "2022-09-04T14:39:31.380199Z",
"structure_string": "As10 H120 C40 I30\n1.0\n15.276244 0.000000 0.000000\n0.000000 15.276244 0.000000\n0.000000 0.000000 14.061053\nAs H C I\n10 120 40 30\ndirect\n0.500000 0.500000 0.250000 As\n0.500000 0.500000 0.750000 As\n0.703317 0.077519 0.248696 As\n0.296683 0.922481 0.248696 As\n0.077519 0.296683 0.748696 As\n0.922481 0.703317 0.748696 As\n0.296683 0.922481 0.751304 As\n0.703317 0.077519 0.751304 As\n0.922481 0.703317 0.251304 As\n0.077519 0.296683 0.251304 As\n0.519871 0.354677 0.332959 H\n0.480129 0.645323 0.332959 H\n0.354677 0.480129 0.832959 H\n0.645323 0.519871 0.832959 H\n0.480129 0.645323 0.667041 H\n0.519871 0.354677 0.667041 H\n0.645323 0.519871 0.167041 H\n0.354677 0.480129 0.167041 H\n0.624265 0.402321 0.303835 H\n0.375735 0.597679 0.303835 H\n0.402321 0.375735 0.803835 H\n0.597679 0.624265 0.803835 H\n0.375735 0.597679 0.696165 H\n0.624265 0.402321 0.696165 H\n0.597679 0.624265 0.196165 H\n0.402321 0.375735 0.196165 H\n0.563614 0.442751 0.403432 H\n0.436386 0.557249 0.403432 H\n0.442751 0.436386 0.903432 H\n0.557249 0.563614 0.903432 H\n0.436386 0.557249 0.596568 H\n0.563614 0.442751 0.596568 H\n0.557249 0.563614 0.096568 H\n0.442751 0.436386 0.096568 H\n0.846917 0.032006 0.175658 H\n0.153083 0.967994 0.175658 H\n0.032006 0.153083 0.675658 H\n0.967994 0.846917 0.675658 H\n0.153083 0.967994 0.824342 H\n0.846917 0.032006 0.824342 H\n0.967994 0.846917 0.324342 H\n0.032006 0.153083 0.324342 H\n0.856122 0.040462 0.303233 H\n0.143878 0.959538 0.303233 H\n0.040462 0.143878 0.803233 H\n0.959538 0.856122 0.803233 H\n0.143878 0.959538 0.696767 H\n0.856122 0.040462 0.696767 H\n0.959538 0.856122 0.196767 H\n0.040462 0.143878 0.196767 H\n0.804227 0.946894 0.250909 H\n0.195773 0.053106 0.250909 H\n0.946894 0.195773 0.750909 H\n0.053106 0.804227 0.750909 H\n0.195773 0.053106 0.749091 H\n0.804227 0.946894 0.749091 H\n0.053106 0.804227 0.249091 H\n0.946894 0.195773 0.249091 H\n0.761719 0.225783 0.297449 H\n0.238281 0.774217 0.297449 H\n0.225783 0.238281 0.797449 H\n0.774217 0.761719 0.797449 H\n0.238281 0.774217 0.702551 H\n0.761719 0.225783 0.702551 H\n0.774217 0.761719 0.202551 H\n0.225783 0.238281 0.202551 H\n0.752646 0.217186 0.170130 H\n0.247354 0.782814 0.170130 H\n0.217186 0.247354 0.670130 H\n0.782814 0.752646 0.670130 H\n0.247354 0.782814 0.829870 H\n0.752646 0.217186 0.829870 H\n0.782814 0.752646 0.329870 H\n0.217186 0.247354 0.329870 H\n0.656638 0.235345 0.240435 H\n0.343362 0.764655 0.240435 H\n0.235345 0.343362 0.740435 H\n0.764655 0.656638 0.740435 H\n0.343362 0.764655 0.759565 H\n0.656638 0.235345 0.759565 H\n0.764655 0.656638 0.259565 H\n0.235345 0.343362 0.259565 H\n0.585973 0.083126 0.373789 H\n0.414027 0.916874 0.373789 H\n0.083126 0.414027 0.873789 H\n0.916874 0.585973 0.873789 H\n0.414027 0.916874 0.626211 H\n0.585973 0.083126 0.626211 H\n0.916874 0.585973 0.126211 H\n0.083126 0.414027 0.126211 H\n0.640782 0.978685 0.374728 H\n0.359218 0.021315 0.374728 H\n0.978685 0.359218 0.874728 H\n0.021315 0.640782 0.874728 H\n0.359218 0.021315 0.625272 H\n0.640782 0.978685 0.625272 H\n0.021315 0.640782 0.125272 H\n0.978685 0.359218 0.125272 H\n0.693099 0.073017 0.426059 H\n0.306901 0.926983 0.426059 H\n0.073017 0.306901 0.926059 H\n0.926983 0.693099 0.926059 H\n0.306901 0.926983 0.573941 H\n0.693099 0.073017 0.573941 H\n0.926983 0.693099 0.073941 H\n0.073017 0.306901 0.073941 H\n0.619745 0.968156 0.148455 H\n0.380255 0.031844 0.148455 H\n0.968156 0.380255 0.648455 H\n0.031844 0.619745 0.648455 H\n0.380255 0.031844 0.851545 H\n0.619745 0.968156 0.851545 H\n0.031844 0.619745 0.351545 H\n0.968156 0.380255 0.351545 H\n0.567407 0.074005 0.147406 H\n0.432593 0.925995 0.147406 H\n0.074005 0.432593 0.647406 H\n0.925995 0.567407 0.647406 H\n0.432593 0.925995 0.852594 H\n0.567407 0.074005 0.852594 H\n0.925995 0.567407 0.352594 H\n0.074005 0.432593 0.352594 H\n0.663775 0.055235 0.077189 H\n0.336225 0.944765 0.077189 H\n0.055235 0.336225 0.577189 H\n0.944765 0.663775 0.577189 H\n0.336225 0.944765 0.922811 H\n0.663775 0.055235 0.922811 H\n0.944765 0.663775 0.422811 H\n0.055235 0.336225 0.422811 H\n0.558562 0.415214 0.331642 C\n0.441438 0.584786 0.331642 C\n0.415214 0.441438 0.831642 C\n0.584786 0.558562 0.831642 C\n0.441438 0.584786 0.668358 C\n0.558562 0.415214 0.668358 C\n0.584786 0.558562 0.168358 C\n0.415214 0.441438 0.168358 C\n0.815577 0.017579 0.243942 C\n0.184423 0.982421 0.243942 C\n0.017579 0.184423 0.743942 C\n0.982421 0.815577 0.743942 C\n0.184423 0.982421 0.756058 C\n0.815577 0.017579 0.756058 C\n0.982421 0.815577 0.256058 C\n0.017579 0.184423 0.256058 C\n0.720744 0.203031 0.238076 C\n0.279256 0.796969 0.238076 C\n0.203031 0.279256 0.738076 C\n0.796969 0.720744 0.738076 C\n0.279256 0.796969 0.761924 C\n0.720744 0.203031 0.761924 C\n0.796969 0.720744 0.261924 C\n0.203031 0.279256 0.261924 C\n0.649437 0.049621 0.369664 C\n0.350563 0.950379 0.369664 C\n0.049621 0.350563 0.869664 C\n0.950379 0.649437 0.869664 C\n0.350563 0.950379 0.630336 C\n0.649437 0.049621 0.630336 C\n0.950379 0.649437 0.130336 C\n0.049621 0.350563 0.130336 C\n0.630074 0.038913 0.143720 C\n0.369926 0.961087 0.143720 C\n0.038913 0.369926 0.643720 C\n0.961087 0.630074 0.643720 C\n0.369926 0.961087 0.856280 C\n0.630074 0.038913 0.856280 C\n0.961087 0.630074 0.356280 C\n0.038913 0.369926 0.356280 C\n0.000000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.562243 0.809886 0.500000 I\n0.437757 0.190114 0.500000 I\n0.809886 0.437757 0.000000 I\n0.190114 0.562243 0.000000 I\n0.784940 0.403584 0.500000 I\n0.215060 0.596416 0.500000 I\n0.403584 0.215060 0.000000 I\n0.596416 0.784940 0.000000 I\n0.845296 0.880450 0.500000 I\n0.154704 0.119550 0.500000 I\n0.880450 0.154704 0.000000 I\n0.119550 0.845296 0.000000 I\n0.563794 0.810396 0.287774 I\n0.436206 0.189604 0.287774 I\n0.810396 0.436206 0.787774 I\n0.189604 0.563794 0.787774 I\n0.436206 0.189604 0.712226 I\n0.563794 0.810396 0.712226 I\n0.189604 0.563794 0.212226 I\n0.810396 0.436206 0.212226 I\n0.714651 0.584321 0.500000 I\n0.285349 0.415679 0.500000 I\n0.584321 0.285349 0.000000 I\n0.415679 0.714651 0.000000 I\n0.852170 0.218130 0.500000 I\n0.147830 0.781870 0.500000 I\n0.218130 0.147830 0.000000 I\n0.781870 0.852170 0.000000 I\n",
"nsites": 200,
"nelements": 4,
"elements": [
"As",
"H",
"C",
"I"
],
"chemical_system": "As-C-H-I",
"density": 2.610097668105365,
"density_atomic": 0.06095073924896005,
"volume": 3281.338380213533,
"volume_molar": 9.88034080341815,
"formula_full": "As10 H120 C40 I30",
"formula_reduced": "AsH12C4I3",
"formula_anonymous": "AB3C4D12",
"energy": -912.9007149400002,
"energy_per_atom": -4.564503574700001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -901.53071494,
"band_gap": 1.7632,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.309000Z",
"spacegroup": 84
},
{
"id": "mp-1199459",
"created_at": "2022-09-04T14:48:22.204232Z",
"structure_string": "Yb16 S24 O96\n1.0\n9.708285 -9.308628 0.000000\n9.708285 9.308628 0.000000\n0.782860 0.000000 13.427154\nYb S O\n16 24 96\ndirect\n0.649783 0.649783 0.649783 Yb\n0.149783 0.149783 0.149783 Yb\n0.136442 0.138062 0.650569 Yb\n0.650569 0.136442 0.138062 Yb\n0.138062 0.650569 0.136442 Yb\n0.150569 0.638062 0.636442 Yb\n0.636442 0.150569 0.638062 Yb\n0.638062 0.636442 0.150569 Yb\n0.365910 0.365910 0.365910 Yb\n0.865910 0.865910 0.865910 Yb\n0.858650 0.847720 0.367118 Yb\n0.367118 0.858650 0.847720 Yb\n0.847720 0.367118 0.858650 Yb\n0.867118 0.347720 0.358650 Yb\n0.358650 0.867118 0.347720 Yb\n0.347720 0.358650 0.867118 Yb\n0.764683 0.617223 0.897286 S\n0.897286 0.764683 0.617223 S\n0.617223 0.897286 0.764683 S\n0.397286 0.117223 0.264683 S\n0.264683 0.397286 0.117223 S\n0.117223 0.264683 0.397286 S\n0.248270 0.103395 0.899155 S\n0.899155 0.248270 0.103395 S\n0.103395 0.899155 0.248270 S\n0.399155 0.603395 0.748270 S\n0.748270 0.399155 0.603395 S\n0.603395 0.748270 0.399155 S\n0.759482 0.102551 0.391200 S\n0.391200 0.759482 0.102551 S\n0.102551 0.391200 0.759482 S\n0.891200 0.602551 0.259482 S\n0.259482 0.891200 0.602551 S\n0.602551 0.259482 0.891200 S\n0.252676 0.618071 0.377914 S\n0.377914 0.252676 0.618071 S\n0.618071 0.377914 0.252676 S\n0.877914 0.118071 0.752676 S\n0.752676 0.877914 0.118071 S\n0.118071 0.752676 0.877914 S\n0.702034 0.611521 0.809929 O\n0.809929 0.702034 0.611521 O\n0.611521 0.809929 0.702034 O\n0.309929 0.111521 0.202034 O\n0.202034 0.309929 0.111521 O\n0.111521 0.202034 0.309929 O\n0.183264 0.105137 0.812479 O\n0.812479 0.183264 0.105137 O\n0.105137 0.812479 0.183264 O\n0.312479 0.605137 0.683264 O\n0.683264 0.312479 0.605137 O\n0.605137 0.683264 0.312479 O\n0.704248 0.104056 0.298035 O\n0.298035 0.704248 0.104056 O\n0.104056 0.298035 0.704248 O\n0.798035 0.604056 0.204248 O\n0.204248 0.798035 0.604056 O\n0.604056 0.204248 0.798035 O\n0.177953 0.628125 0.299633 O\n0.299633 0.177953 0.628125 O\n0.628125 0.299633 0.177953 O\n0.799633 0.128125 0.677953 O\n0.677953 0.799633 0.128125 O\n0.128125 0.677953 0.799633 O\n0.333108 0.378886 0.200713 O\n0.200713 0.333108 0.378886 O\n0.378886 0.200713 0.333108 O\n0.700713 0.878886 0.833108 O\n0.833108 0.700713 0.878886 O\n0.878886 0.833108 0.700713 O\n0.813057 0.872925 0.207176 O\n0.207176 0.813057 0.872925 O\n0.872925 0.207176 0.813057 O\n0.707176 0.372925 0.313057 O\n0.313057 0.707176 0.372925 O\n0.372925 0.313057 0.707176 O\n0.331159 0.885678 0.683440 O\n0.683440 0.331159 0.885678 O\n0.885678 0.683440 0.331159 O\n0.183440 0.385678 0.831159 O\n0.831159 0.183440 0.385678 O\n0.385678 0.831159 0.183440 O\n0.801372 0.398659 0.697463 O\n0.697463 0.801372 0.398659 O\n0.398659 0.697463 0.801372 O\n0.197463 0.898659 0.301372 O\n0.301372 0.197463 0.898659 O\n0.898659 0.301372 0.197463 O\n0.591004 0.687227 0.492312 O\n0.492312 0.591004 0.687227 O\n0.687227 0.492312 0.591004 O\n0.992312 0.187227 0.091004 O\n0.091004 0.992312 0.187227 O\n0.187227 0.091004 0.992312 O\n0.134774 0.201533 0.488051 O\n0.488051 0.134774 0.201533 O\n0.201533 0.488051 0.134774 O\n0.988051 0.701533 0.634774 O\n0.634774 0.988051 0.701533 O\n0.701533 0.634774 0.988051 O\n0.616984 0.188271 0.976605 O\n0.976605 0.616984 0.188271 O\n0.188271 0.976605 0.616984 O\n0.476605 0.688271 0.116984 O\n0.116984 0.476605 0.688271 O\n0.688271 0.116984 0.476605 O\n0.107141 0.700829 0.976507 O\n0.976507 0.107141 0.700829 O\n0.700829 0.976507 0.107141 O\n0.476507 0.200829 0.607141 O\n0.607141 0.476507 0.200829 O\n0.200829 0.607141 0.476507 O\n0.358498 0.318865 0.529875 O\n0.529875 0.358498 0.318865 O\n0.318865 0.529875 0.358498 O\n0.029875 0.818865 0.858498 O\n0.858498 0.029875 0.818865 O\n0.818865 0.858498 0.029875 O\n0.912207 0.825922 0.524446 O\n0.524446 0.912207 0.825922 O\n0.825922 0.524446 0.912207 O\n0.024446 0.325922 0.412207 O\n0.412207 0.024446 0.325922 O\n0.325922 0.412207 0.024446 O\n0.403598 0.815041 0.005954 O\n0.005954 0.403598 0.815041 O\n0.815041 0.005954 0.403598 O\n0.505954 0.315041 0.903598 O\n0.903598 0.505954 0.315041 O\n0.315041 0.903598 0.505954 O\n0.890962 0.321987 0.018579 O\n0.018579 0.890962 0.321987 O\n0.321987 0.018579 0.890962 O\n0.518579 0.821987 0.390962 O\n0.390962 0.518579 0.821987 O\n0.821987 0.390962 0.518579 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Yb",
"S",
"O"
],
"chemical_system": "O-S-Yb",
"density": 3.4719190495058547,
"density_atomic": 0.05603982244116408,
"volume": 2426.845662167929,
"volume_molar": 10.746181014978438,
"formula_full": "Yb16 S24 O96",
"formula_reduced": "Yb2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -912.89909751,
"energy_per_atom": -6.712493364044118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -846.94709751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.4940241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:05.348000Z",
"spacegroup": 161
},
{
"id": "mp-560692",
"created_at": "2022-09-04T14:41:51.497076Z",
"structure_string": "K16 Nb24 O68\n1.0\n6.604068 0.000000 0.000000\n0.000000 7.938952 0.000000\n0.000000 0.000000 33.703336\nK Nb O\n16 24 68\ndirect\n0.846768 0.755459 0.717567 K\n0.348469 0.754348 0.781124 K\n0.219442 0.259534 0.980665 K\n0.669338 0.256182 0.916861 K\n0.780558 0.759534 0.019335 K\n0.169338 0.756182 0.583139 K\n0.719442 0.759534 0.519335 K\n0.346768 0.255459 0.782433 K\n0.330662 0.756182 0.083139 K\n0.653232 0.755459 0.217567 K\n0.153232 0.255459 0.282433 K\n0.151531 0.754348 0.281124 K\n0.651531 0.254348 0.218876 K\n0.280558 0.259534 0.480665 K\n0.848469 0.254348 0.718876 K\n0.830662 0.256182 0.416861 K\n0.138879 0.257952 0.094488 Nb\n0.182362 0.760366 0.451345 Nb\n0.735976 0.514312 0.625958 Nb\n0.264024 0.014312 0.374042 Nb\n0.705177 0.504002 0.325998 Nb\n0.817638 0.260366 0.548655 Nb\n0.235976 0.014312 0.874042 Nb\n0.764024 0.514312 0.125958 Nb\n0.682362 0.260366 0.048655 Nb\n0.205177 0.004002 0.174002 Nb\n0.738430 0.001152 0.625310 Nb\n0.761570 0.001152 0.125310 Nb\n0.361121 0.257952 0.594488 Nb\n0.794823 0.504002 0.825998 Nb\n0.317638 0.760366 0.951345 Nb\n0.292544 0.508705 0.674414 Nb\n0.861121 0.757952 0.905512 Nb\n0.238430 0.501152 0.874690 Nb\n0.294823 0.004002 0.674002 Nb\n0.792544 0.008705 0.825586 Nb\n0.707456 0.008705 0.325586 Nb\n0.638879 0.757952 0.405512 Nb\n0.261570 0.501152 0.374690 Nb\n0.207456 0.508705 0.174414 Nb\n0.875331 0.262481 0.496514 O\n0.690844 0.021123 0.067698 O\n0.587888 0.995845 0.391635 O\n0.494213 0.009673 0.850731 O\n0.784004 0.757998 0.119649 O\n0.591783 0.008214 0.678677 O\n0.505787 0.509673 0.149269 O\n0.308281 0.997828 0.931907 O\n0.287645 0.482120 0.225316 O\n0.215996 0.257998 0.880351 O\n0.909984 0.507231 0.179181 O\n0.214973 0.257521 0.157043 O\n0.773251 0.256740 0.831030 O\n0.005787 0.009673 0.350731 O\n0.890490 0.759637 0.429800 O\n0.726749 0.256740 0.331030 O\n0.908217 0.008214 0.178677 O\n0.697392 0.258315 0.619523 O\n0.714973 0.757521 0.342957 O\n0.190844 0.521123 0.432302 O\n0.590016 0.507231 0.679181 O\n0.712355 0.982120 0.774684 O\n0.496931 0.505326 0.851630 O\n0.286334 0.031783 0.224804 O\n0.912112 0.995845 0.891635 O\n0.912532 0.519944 0.892005 O\n0.514657 0.259006 0.545079 O\n0.273251 0.756740 0.668970 O\n0.412112 0.495845 0.608365 O\n0.284004 0.257998 0.380351 O\n0.787645 0.982120 0.274684 O\n0.715996 0.757998 0.619649 O\n0.996931 0.005326 0.648370 O\n0.109510 0.259637 0.570200 O\n0.808281 0.497828 0.568093 O\n0.785027 0.757521 0.842957 O\n0.985343 0.259006 0.045079 O\n0.802608 0.258315 0.119523 O\n0.375331 0.762481 0.003486 O\n0.587468 0.519944 0.392005 O\n0.213666 0.031783 0.724804 O\n0.809156 0.021123 0.567698 O\n0.090016 0.007231 0.820819 O\n0.087468 0.019944 0.107995 O\n0.014657 0.759006 0.954921 O\n0.087888 0.495845 0.108365 O\n0.624669 0.262481 0.996514 O\n0.408217 0.508214 0.321323 O\n0.197392 0.758315 0.880477 O\n0.309156 0.521123 0.932302 O\n0.390490 0.259637 0.070200 O\n0.786334 0.531783 0.275196 O\n0.212355 0.482120 0.725316 O\n0.302608 0.758315 0.380477 O\n0.285027 0.257521 0.657043 O\n0.124669 0.762481 0.503486 O\n0.503069 0.005326 0.148370 O\n0.691719 0.497828 0.068093 O\n0.003069 0.505326 0.351630 O\n0.485343 0.759006 0.454921 O\n0.412532 0.019944 0.607995 O\n0.191719 0.997828 0.431907 O\n0.609510 0.759637 0.929800 O\n0.409984 0.007231 0.320819 O\n0.713666 0.531783 0.775196 O\n0.091783 0.508214 0.821323 O\n0.226749 0.756740 0.168970 O\n0.994213 0.509673 0.649269 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"K",
"Nb",
"O"
],
"chemical_system": "K-Nb-O",
"density": 3.7056097024720356,
"density_atomic": 0.06111898775564512,
"volume": 1767.044971879869,
"volume_molar": 9.853142175843345,
"formula_full": "K16 Nb24 O68",
"formula_reduced": "K4Nb6O17",
"formula_anonymous": "A4B6C17",
"energy": -912.67225299,
"energy_per_atom": -8.450669009166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.9562529899999,
"band_gap": 2.6689,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0196786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.632000Z",
"spacegroup": 33
},
{
"id": "mp-1179593",
"created_at": "2022-09-04T14:40:27.180237Z",
"structure_string": "Sr12 S24 O120\n1.0\n-6.526876 -11.304880 -0.000000\n-6.526876 11.304880 0.000000\n-0.000000 -0.000000 -18.324464\nSr S O\n12 24 120\ndirect\n0.001052 0.997849 0.666229 Sr\n0.002152 0.003203 0.332895 Sr\n0.996797 0.998948 0.999562 Sr\n0.002728 0.500637 0.664229 Sr\n0.499363 0.502091 0.330895 Sr\n0.497909 0.997272 0.997562 Sr\n0.997483 0.497261 0.997597 Sr\n0.502739 0.500223 0.664263 Sr\n0.499777 0.002517 0.330930 Sr\n0.998876 0.501639 0.328641 Sr\n0.498361 0.497237 0.995307 Sr\n0.502763 0.001124 0.661974 Sr\n0.308516 0.459268 0.161997 S\n0.540732 0.849248 0.828663 S\n0.150752 0.691484 0.495330 S\n0.189663 0.538388 0.162426 S\n0.461612 0.651275 0.829092 S\n0.348725 0.810337 0.495759 S\n0.848041 0.040887 0.167413 S\n0.959113 0.807154 0.834079 S\n0.192846 0.151959 0.500746 S\n0.650167 0.961585 0.165951 S\n0.038415 0.688582 0.832617 S\n0.311418 0.349833 0.499284 S\n0.462962 0.148738 0.829225 S\n0.851262 0.314224 0.495891 S\n0.685776 0.537038 0.162558 S\n0.540082 0.346389 0.828709 S\n0.653611 0.193693 0.495375 S\n0.806307 0.459918 0.162042 S\n0.036999 0.187377 0.832545 S\n0.812623 0.849622 0.499211 S\n0.150378 0.963001 0.165878 S\n0.959848 0.307945 0.832029 S\n0.692055 0.651903 0.498695 S\n0.348097 0.040152 0.165362 S\n0.381391 0.508470 0.228446 O\n0.491530 0.872920 0.895112 O\n0.127080 0.618609 0.561779 O\n0.379178 0.509665 0.094751 O\n0.490335 0.869514 0.761417 O\n0.130486 0.620822 0.428084 O\n0.234213 0.331740 0.161903 O\n0.668260 0.902472 0.828569 O\n0.097528 0.765787 0.495236 O\n0.114976 0.484829 0.096988 O\n0.515171 0.630147 0.763654 O\n0.369853 0.885024 0.430321 O\n0.120990 0.492714 0.230731 O\n0.507286 0.628276 0.897397 O\n0.371724 0.879010 0.564064 O\n0.262647 0.666008 0.159487 O\n0.333992 0.596639 0.826153 O\n0.403361 0.737353 0.492820 O\n0.872129 0.991214 0.101339 O\n0.008786 0.880915 0.768005 O\n0.119085 0.127871 0.434672 O\n0.868307 0.990753 0.234778 O\n0.009247 0.877554 0.901444 O\n0.122446 0.131693 0.568111 O\n0.901524 0.168375 0.167344 O\n0.831625 0.733149 0.834010 O\n0.266851 0.098476 0.500677 O\n0.628883 0.015932 0.230861 O\n0.984068 0.612951 0.897528 O\n0.387049 0.371117 0.564195 O\n0.627226 0.006189 0.097232 O\n0.993811 0.621036 0.763898 O\n0.378964 0.372774 0.430565 O\n0.595780 0.833990 0.169358 O\n0.166010 0.761790 0.836024 O\n0.238210 0.404220 0.502691 O\n0.508475 0.126547 0.897836 O\n0.873453 0.381928 0.564502 O\n0.618072 0.491524 0.231169 O\n0.517755 0.128872 0.763957 O\n0.871128 0.388883 0.430623 O\n0.611117 0.482245 0.097290 O\n0.335354 0.093270 0.825968 O\n0.906730 0.242084 0.492634 O\n0.757916 0.664646 0.159301 O\n0.488807 0.366007 0.761607 O\n0.633993 0.122801 0.428273 O\n0.877199 0.511193 0.094940 O\n0.490371 0.369475 0.895213 O\n0.630525 0.120896 0.561879 O\n0.879104 0.509629 0.228546 O\n0.667686 0.401428 0.828308 O\n0.598572 0.266258 0.494974 O\n0.733742 0.332314 0.161641 O\n0.990821 0.118646 0.764322 O\n0.881354 0.872175 0.430988 O\n0.127825 0.009179 0.097655 O\n0.982666 0.113471 0.898203 O\n0.886529 0.869195 0.564869 O\n0.130805 0.017334 0.231536 O\n0.164652 0.259188 0.835479 O\n0.740812 0.905464 0.502145 O\n0.094536 0.835348 0.168812 O\n0.011431 0.379338 0.898877 O\n0.620662 0.632093 0.565543 O\n0.367907 0.988569 0.232210 O\n0.008720 0.379958 0.765196 O\n0.620042 0.628761 0.431862 O\n0.371239 0.991280 0.098529 O\n0.832243 0.234944 0.832773 O\n0.765056 0.597298 0.499439 O\n0.402701 0.167757 0.166106 O\n0.865538 0.224618 0.315373 O\n0.775382 0.640920 0.982039 O\n0.359080 0.134462 0.648706 O\n0.277155 0.635786 0.683257 O\n0.364214 0.641368 0.349923 O\n0.358632 0.722845 0.016590 O\n0.277316 0.134376 0.682538 O\n0.865624 0.142940 0.349204 O\n0.857060 0.722684 0.015871 O\n0.141393 0.364765 0.644577 O\n0.635235 0.776628 0.311243 O\n0.223372 0.858607 0.977910 O\n0.874361 0.652280 0.349290 O\n0.347720 0.222082 0.015956 O\n0.777918 0.125639 0.682623 O\n0.876491 0.727795 0.307756 O\n0.272205 0.148696 0.974422 O\n0.851304 0.123509 0.641089 O\n0.719605 0.349851 0.978623 O\n0.650149 0.369755 0.645289 O\n0.630245 0.280395 0.311956 O\n0.149656 0.778633 0.017039 O\n0.221367 0.371024 0.683705 O\n0.628976 0.850344 0.350372 O\n0.219979 0.357066 0.977657 O\n0.642934 0.862913 0.644323 O\n0.137087 0.780021 0.310990 O\n0.634180 0.359066 0.351354 O\n0.640934 0.275114 0.018020 O\n0.724886 0.365820 0.684687 O\n0.137501 0.858351 0.349007 O\n0.141649 0.279150 0.015673 O\n0.720850 0.862499 0.682340 O\n0.365576 0.224713 0.310188 O\n0.775287 0.140863 0.976854 O\n0.859137 0.634424 0.643521 O\n0.647776 0.770439 0.018990 O\n0.229561 0.877338 0.685656 O\n0.122662 0.352224 0.352323 O\n0.724551 0.850216 0.981853 O\n0.149784 0.874335 0.648519 O\n0.125665 0.275449 0.315186 O\n0.351022 0.629826 0.644093 O\n0.370174 0.721196 0.310759 O\n0.278804 0.648978 0.977426 O\n0.780581 0.629574 0.683423 O\n0.370426 0.151007 0.350089 O\n0.848993 0.219419 0.016756 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Sr",
"S",
"O"
],
"chemical_system": "O-S-Sr",
"density": 2.297184369721195,
"density_atomic": 0.05768886624983235,
"volume": 2704.1613077368,
"volume_molar": 10.439000021113262,
"formula_full": "Sr12 S24 O120",
"formula_reduced": "Sr(SO5)2",
"formula_anonymous": "AB2C10",
"energy": -912.5816424300002,
"energy_per_atom": -5.849882323269232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -893.26164243,
"band_gap": 1.016,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0220128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.384000Z",
"spacegroup": 145
}
]
}