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_uncorrected&page=32",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=30",
"results": [
{
"id": "mp-1198079",
"created_at": "2022-09-04T14:43:58.864982Z",
"structure_string": "V8 P24 Pb32 O112\n1.0\n-0.006076 0.000000 13.480986\n13.710277 0.000000 -0.453989\n0.000000 14.026957 0.000000\nV P Pb O\n8 24 32 112\ndirect\n0.866228 0.450548 0.606978 V\n0.633772 0.549452 0.106978 V\n0.133772 0.549452 0.393022 V\n0.366228 0.450548 0.893022 V\n0.629908 0.058765 0.590911 V\n0.870092 0.941235 0.090911 V\n0.370092 0.941235 0.409089 V\n0.129908 0.058765 0.909089 V\n0.557790 0.848962 0.512758 P\n0.942210 0.151038 0.012758 P\n0.442210 0.151038 0.487242 P\n0.057790 0.848962 0.987242 P\n0.944821 0.655230 0.517712 P\n0.555179 0.344770 0.017712 P\n0.055179 0.344770 0.482288 P\n0.444821 0.655230 0.982288 P\n0.737621 0.254487 0.701929 P\n0.762379 0.745513 0.201929 P\n0.262379 0.745513 0.298071 P\n0.237621 0.254487 0.798071 P\n0.531391 0.025367 0.842486 P\n0.968609 0.974633 0.342486 P\n0.468609 0.974633 0.157514 P\n0.031391 0.025367 0.657514 P\n0.568486 0.536282 0.349593 P\n0.931514 0.463718 0.849593 P\n0.431514 0.463718 0.650407 P\n0.068486 0.536282 0.150407 P\n0.731724 0.749391 0.771205 P\n0.768276 0.250609 0.271205 P\n0.268276 0.250609 0.228795 P\n0.231724 0.749391 0.728795 P\n0.623177 0.355396 0.487144 Pb\n0.876823 0.644604 0.987144 Pb\n0.376823 0.644604 0.512856 Pb\n0.123177 0.355396 0.012856 Pb\n0.839053 0.504886 0.315191 Pb\n0.660947 0.495114 0.815191 Pb\n0.160947 0.495114 0.684809 Pb\n0.339053 0.504886 0.184809 Pb\n0.858974 0.162892 0.491097 Pb\n0.641026 0.837108 0.991097 Pb\n0.141026 0.837108 0.508903 Pb\n0.358974 0.162892 0.008903 Pb\n0.668045 0.636089 0.547182 Pb\n0.831955 0.363911 0.047182 Pb\n0.331955 0.363911 0.452818 Pb\n0.168045 0.636089 0.952818 Pb\n0.833426 0.868521 0.545755 Pb\n0.666574 0.131479 0.045755 Pb\n0.166574 0.131479 0.454245 Pb\n0.333426 0.868521 0.954245 Pb\n0.985632 0.254686 0.751501 Pb\n0.514368 0.745314 0.251501 Pb\n0.014368 0.745314 0.248499 Pb\n0.485632 0.254686 0.748499 Pb\n0.772296 0.011261 0.790542 Pb\n0.727704 0.988739 0.290542 Pb\n0.227704 0.988739 0.209458 Pb\n0.272296 0.011261 0.709458 Pb\n0.491676 0.778373 0.750251 Pb\n0.008324 0.221627 0.250251 Pb\n0.508324 0.221627 0.249749 Pb\n0.991676 0.778373 0.749749 Pb\n0.837144 0.684621 0.497620 O\n0.662856 0.315379 0.997620 O\n0.162856 0.315379 0.502380 O\n0.337144 0.684621 0.002380 O\n0.664636 0.814151 0.496213 O\n0.835364 0.185849 0.996213 O\n0.335364 0.185849 0.503787 O\n0.164636 0.814151 0.003787 O\n0.497562 0.764644 0.562204 O\n0.002438 0.235356 0.062204 O\n0.502438 0.235356 0.437796 O\n0.997562 0.764644 0.937796 O\n0.510909 0.879572 0.416318 O\n0.989091 0.120428 0.916318 O\n0.489091 0.120428 0.583682 O\n0.010909 0.879572 0.083682 O\n0.792988 0.185136 0.768081 O\n0.707012 0.814864 0.268081 O\n0.207012 0.814864 0.231919 O\n0.292988 0.185136 0.731919 O\n0.999279 0.745445 0.567359 O\n0.500721 0.254555 0.067359 O\n0.000721 0.254555 0.432641 O\n0.499279 0.745445 0.932641 O\n0.672987 0.196912 0.625270 O\n0.827013 0.803088 0.125270 O\n0.327013 0.803088 0.374730 O\n0.172987 0.196912 0.874730 O\n0.559447 0.934451 0.587675 O\n0.940553 0.065549 0.087675 O\n0.440553 0.065549 0.412325 O\n0.059447 0.934451 0.912325 O\n0.995266 0.629452 0.422026 O\n0.504734 0.370548 0.922026 O\n0.004734 0.370548 0.577974 O\n0.495266 0.629452 0.077974 O\n0.835379 0.437621 0.491669 O\n0.664621 0.562379 0.991669 O\n0.164621 0.562379 0.508331 O\n0.335379 0.437621 0.008331 O\n0.553678 0.556119 0.241288 O\n0.946322 0.443881 0.741288 O\n0.446322 0.443881 0.758712 O\n0.053678 0.556119 0.258712 O\n0.598513 0.055096 0.755649 O\n0.901487 0.944904 0.255649 O\n0.401487 0.944904 0.244351 O\n0.098513 0.055096 0.744351 O\n0.529459 0.627984 0.401940 O\n0.970541 0.372016 0.901940 O\n0.470541 0.372016 0.598060 O\n0.029459 0.627984 0.098060 O\n0.679294 0.527266 0.379515 O\n0.820706 0.472734 0.879515 O\n0.320706 0.472734 0.620485 O\n0.179294 0.527266 0.120485 O\n0.654312 0.071858 0.476865 O\n0.845688 0.928142 0.976865 O\n0.345688 0.928142 0.523135 O\n0.154312 0.071858 0.023135 O\n0.763309 0.500034 0.655464 O\n0.736691 0.499966 0.155464 O\n0.236691 0.499966 0.344536 O\n0.263309 0.500034 0.844536 O\n0.667411 0.836139 0.806258 O\n0.832589 0.163861 0.306258 O\n0.332589 0.163861 0.193742 O\n0.167411 0.836139 0.693742 O\n0.948526 0.570148 0.591993 O\n0.551474 0.429852 0.091993 O\n0.051474 0.429852 0.408007 O\n0.448526 0.570148 0.908007 O\n0.822141 0.312104 0.645623 O\n0.677859 0.687896 0.145623 O\n0.177859 0.687896 0.354377 O\n0.322141 0.312104 0.854377 O\n0.666563 0.322319 0.753397 O\n0.833437 0.677681 0.253397 O\n0.333437 0.677681 0.246603 O\n0.166563 0.322319 0.746603 O\n0.478452 0.117679 0.877818 O\n0.021548 0.882321 0.377818 O\n0.521548 0.882321 0.122182 O\n0.978452 0.117679 0.622182 O\n0.454332 0.943178 0.814607 O\n0.045668 0.056822 0.314607 O\n0.545668 0.056822 0.185393 O\n0.954332 0.943178 0.685393 O\n0.743990 0.010665 0.627850 O\n0.756010 0.989335 0.127850 O\n0.256010 0.989335 0.372150 O\n0.243990 0.010665 0.872150 O\n0.512573 0.440901 0.381413 O\n0.987427 0.559099 0.881413 O\n0.487427 0.559099 0.618587 O\n0.012573 0.440901 0.118587 O\n0.601354 0.989995 0.923836 O\n0.898646 0.010005 0.423836 O\n0.398646 0.010005 0.076164 O\n0.101354 0.989995 0.576164 O\n0.657262 0.671765 0.727250 O\n0.842738 0.328235 0.227250 O\n0.342738 0.328235 0.272750 O\n0.157262 0.671765 0.772750 O\n0.806985 0.787537 0.694631 O\n0.693015 0.212463 0.194631 O\n0.193015 0.212463 0.305369 O\n0.306985 0.787537 0.805369 O\n0.790488 0.707603 0.854546 O\n0.709512 0.292397 0.354546 O\n0.209512 0.292397 0.145454 O\n0.290488 0.707603 0.645454 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"V",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 6.131728971781926,
"density_atomic": 0.06788718439762086,
"volume": 2592.536449429887,
"volume_molar": 8.870806490850796,
"formula_full": "V8 P24 Pb32 O112",
"formula_reduced": "VP3(Pb2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -1288.4669475300002,
"energy_per_atom": -7.320834929147728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1197.92294753,
"band_gap": 2.2266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.761000Z",
"spacegroup": 14
},
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 0.169692 0.648090 P\n0.687460 0.830308 0.148090 P\n0.666611 0.786650 0.480084 P\n0.351863 0.127976 0.340290 P\n0.776113 0.648137 0.673623 P\n0.636667 0.326091 0.845453 P\n0.689424 0.363333 0.178786 P\n0.857152 0.687460 0.981423 P\n0.673909 0.310576 0.512119 P\n0.879961 0.666611 0.313418 P\n0.786650 0.120039 0.646751 P\n0.872024 0.223887 0.006957 P\n0.830308 0.142848 0.314757 P\n0.017380 0.700760 0.801308 O\n0.122602 0.974726 0.840808 O\n0.012444 0.678636 0.557500 O\n0.125387 0.932238 0.498184 O\n0.177368 0.991791 0.183238 O\n0.059968 0.727068 0.134639 O\n0.074825 0.678726 0.448753 O\n0.256039 0.921830 0.754733 O\n0.285472 0.963369 0.086743 O\n0.146729 0.626995 0.677920 O\n0.207012 0.711539 0.974156 O\n0.279562 0.831383 0.857251 O\n0.206876 0.646782 0.318733 O\n0.294048 0.811512 0.524247 O\n0.036631 0.322103 0.753410 O\n0.335321 0.851044 0.179377 O\n0.148956 0.484277 0.846044 O\n0.008209 0.185577 0.849905 O\n0.078170 0.334210 0.421399 O\n0.025274 0.147877 0.507475 O\n0.255640 0.635776 0.074384 O\n0.067762 0.193149 0.164851 O\n0.168617 0.448179 0.523918 O\n0.188488 0.482536 0.190914 O\n0.380137 0.744360 0.407717 O\n0.288461 0.495473 0.640822 O\n0.364224 0.619863 0.741051 O\n0.353218 0.560094 0.985399 O\n0.439906 0.793124 0.652066 O\n0.480266 0.853271 0.011253 O\n0.373005 0.519734 0.344586 O\n0.147877 0.122602 0.674142 O\n0.185577 0.177368 0.016572 O\n0.272932 0.332900 0.801305 O\n0.321274 0.396099 0.115419 O\n0.504527 0.792988 0.307489 O\n0.193149 0.125387 0.331517 O\n0.299240 0.316620 0.467975 O\n0.321364 0.333809 0.224167 O\n0.517464 0.705952 0.857580 O\n0.603901 0.925175 0.782086 O\n0.551821 0.720438 0.190584 O\n0.322103 0.285472 0.920077 O\n0.666191 0.987556 0.890833 O\n0.515723 0.664679 0.512710 O\n0.334210 0.256039 0.588066 O\n0.667100 0.940032 0.467972 O\n0.683380 0.982620 0.134641 O\n0.316620 0.017380 0.634641 O\n0.332900 0.059968 0.967972 O\n0.665790 0.743961 0.088066 O\n0.484277 0.335321 0.012710 O\n0.333809 0.012444 0.390833 O\n0.677897 0.714528 0.420077 O\n0.448179 0.279562 0.690584 O\n0.396099 0.074825 0.282086 O\n0.482536 0.294048 0.357580 O\n0.678636 0.666191 0.724167 O\n0.700760 0.683380 0.967975 O\n0.806851 0.874613 0.831517 O\n0.495473 0.207012 0.807489 O\n0.678726 0.603901 0.615419 O\n0.727068 0.667100 0.301305 O\n0.814423 0.822632 0.516572 O\n0.852123 0.877398 0.174142 O\n0.626995 0.480266 0.844586 O\n0.519734 0.146729 0.511253 O\n0.560094 0.206876 0.152066 O\n0.646782 0.439906 0.485399 O\n0.635776 0.380137 0.241051 O\n0.711539 0.504527 0.140822 O\n0.619863 0.255640 0.907717 O\n0.811512 0.517464 0.690914 O\n0.831383 0.551821 0.023918 O\n0.932238 0.806851 0.664851 O\n0.744360 0.364224 0.574384 O\n0.974726 0.852123 0.007475 O\n0.921830 0.665790 0.921399 O\n0.991791 0.814423 0.349905 O\n0.851044 0.515723 0.346044 O\n0.664679 0.148956 0.679377 O\n0.963369 0.677897 0.253410 O\n0.705952 0.188488 0.024247 O\n0.793124 0.353218 0.818733 O\n0.720438 0.168617 0.357251 O\n0.792988 0.288461 0.474156 O\n0.853271 0.373005 0.177920 O\n0.714528 0.036631 0.586743 O\n0.743961 0.078170 0.254733 O\n0.925175 0.321274 0.948753 O\n0.940032 0.272932 0.634639 O\n0.822632 0.008209 0.683238 O\n0.874613 0.067762 0.998184 O\n0.987556 0.321364 0.057500 O\n0.877398 0.025274 0.340808 O\n0.982620 0.299240 0.301308 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2854617227619265,
"density_atomic": 0.08829979685058328,
"volume": 1902.609133793157,
"volume_molar": 6.820107151764325,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1302.8294832499998,
"energy_per_atom": -7.754937400297618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.84548325,
"band_gap": 3.1409,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 120.0001908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
"id": "mp-1203739",
"created_at": "2022-09-04T14:47:44.195127Z",
"structure_string": "K6 Na2 Al24 Si24 H16 O96\n1.0\n0.000010 9.039126 0.000017\n10.360545 -0.000007 -1.012852\n0.013536 -0.000008 -20.015496\nK Na Al Si H O\n6 2 24 24 16 96\ndirect\n0.095210 0.002079 0.750359 K\n0.904795 0.997930 0.249636 K\n0.604701 0.249999 0.749999 K\n0.095217 0.497930 0.749633 K\n0.904787 0.502071 0.250361 K\n0.395312 0.750001 0.250001 K\n0.432912 0.250010 0.250000 Na\n0.567087 0.750011 0.750009 Na\n0.584269 0.373718 0.000587 Al\n0.584260 0.126278 0.499407 Al\n0.416040 0.126902 0.999272 Al\n0.416038 0.373096 0.500718 Al\n0.261259 0.234057 0.862589 Al\n0.085999 0.124346 0.999219 Al\n0.261253 0.265941 0.637401 Al\n0.085991 0.375651 0.500778 Al\n0.739153 0.267707 0.137929 Al\n0.914062 0.376162 0.001422 Al\n0.739147 0.232286 0.362068 Al\n0.914054 0.123837 0.498578 Al\n0.583972 0.873094 0.000717 Al\n0.583965 0.626904 0.499272 Al\n0.415754 0.626273 0.999405 Al\n0.415739 0.873720 0.500586 Al\n0.260855 0.732284 0.862067 Al\n0.085956 0.623832 0.998577 Al\n0.260854 0.767708 0.637927 Al\n0.085942 0.876162 0.501421 Al\n0.738756 0.765940 0.137400 Al\n0.914014 0.875646 0.000776 Al\n0.738744 0.734059 0.362589 Al\n0.914003 0.624350 0.499220 Al\n0.755937 0.476352 0.863886 Si\n0.431169 0.493002 0.861636 Si\n0.755927 0.023645 0.636111 Si\n0.431161 0.006994 0.638357 Si\n0.244377 0.025667 0.136391 Si\n0.570128 0.008895 0.138031 Si\n0.244368 0.474331 0.363604 Si\n0.570122 0.491099 0.361957 Si\n0.929321 0.230524 0.863466 Si\n0.929313 0.269473 0.636530 Si\n0.070550 0.269675 0.137648 Si\n0.070537 0.230321 0.362350 Si\n0.755635 0.974330 0.863602 Si\n0.429881 0.991098 0.861957 Si\n0.755629 0.525668 0.636391 Si\n0.429877 0.508897 0.638031 Si\n0.244079 0.523644 0.136110 Si\n0.568845 0.506992 0.138357 Si\n0.244067 0.976355 0.363886 Si\n0.568833 0.993004 0.361636 Si\n0.929465 0.730320 0.862348 Si\n0.929456 0.769677 0.637648 Si\n0.070694 0.769471 0.136529 Si\n0.070683 0.730526 0.363466 Si\n0.146530 0.436600 0.933465 H\n0.146513 0.063381 0.566545 H\n0.854470 0.061310 0.068025 H\n0.854467 0.438698 0.431965 H\n0.658618 0.180543 0.946500 H\n0.658613 0.319447 0.553499 H\n0.342734 0.319080 0.054451 H\n0.342732 0.180910 0.445548 H\n0.145539 0.938689 0.931966 H\n0.145530 0.561310 0.568025 H\n0.853500 0.563379 0.066554 H\n0.853477 0.936610 0.433464 H\n0.657289 0.680910 0.945548 H\n0.657267 0.819088 0.554452 H\n0.341404 0.819437 0.053499 H\n0.341392 0.680552 0.446491 H\n0.392460 0.135453 0.828268 O\n0.301561 0.397304 0.841009 O\n0.593542 0.452427 0.830835 O\n0.057084 0.477695 0.948699 O\n0.751275 0.450116 0.945333 O\n0.448505 0.483895 0.944475 O\n0.392459 0.364542 0.671721 O\n0.301550 0.102694 0.658981 O\n0.593531 0.047570 0.669161 O\n0.057072 0.022297 0.551301 O\n0.751265 0.049876 0.554663 O\n0.448496 0.016097 0.555518 O\n0.602940 0.361725 0.173101 O\n0.699501 0.104676 0.158922 O\n0.407257 0.049739 0.169776 O\n0.943019 0.021075 0.051314 O\n0.249606 0.051551 0.054950 O\n0.551903 0.017050 0.055258 O\n0.602931 0.138272 0.326895 O\n0.699494 0.395317 0.341067 O\n0.407246 0.450255 0.330217 O\n0.943014 0.478927 0.448678 O\n0.249599 0.448447 0.445045 O\n0.551906 0.482943 0.444731 O\n0.866285 0.373500 0.831136 O\n0.806903 0.124048 0.840534 O\n0.085301 0.207287 0.827996 O\n0.565905 0.227904 0.949620 O\n0.250196 0.191842 0.949876 O\n0.939976 0.230404 0.945584 O\n0.866274 0.126500 0.668861 O\n0.806899 0.375951 0.659463 O\n0.085299 0.292706 0.671997 O\n0.565896 0.272092 0.550376 O\n0.250191 0.308156 0.550116 O\n0.939965 0.269594 0.554412 O\n0.131035 0.125648 0.169216 O\n0.195429 0.373968 0.160543 O\n0.914568 0.296144 0.172579 O\n0.435432 0.272279 0.050188 O\n0.749505 0.310303 0.050736 O\n0.058948 0.269779 0.055410 O\n0.131021 0.374350 0.330783 O\n0.195420 0.126031 0.339457 O\n0.914559 0.203849 0.327417 O\n0.435428 0.227716 0.449804 O\n0.749498 0.189697 0.449262 O\n0.058936 0.230217 0.444588 O\n0.397074 0.638273 0.826896 O\n0.300508 0.895315 0.841068 O\n0.592757 0.950253 0.830215 O\n0.056991 0.978919 0.948678 O\n0.750403 0.948444 0.945043 O\n0.448102 0.982942 0.944730 O\n0.397066 0.861726 0.673101 O\n0.300501 0.604676 0.658922 O\n0.592749 0.549741 0.669774 O\n0.056980 0.521074 0.551320 O\n0.750400 0.551554 0.554950 O\n0.448098 0.517057 0.555257 O\n0.607550 0.864540 0.171720 O\n0.698456 0.602693 0.158980 O\n0.406475 0.547565 0.169162 O\n0.942938 0.522298 0.051301 O\n0.248744 0.549875 0.054663 O\n0.551513 0.516096 0.055517 O\n0.607542 0.635455 0.328269 O\n0.698441 0.897304 0.341009 O\n0.406461 0.952428 0.330834 O\n0.942926 0.977701 0.448698 O\n0.248732 0.950117 0.445333 O\n0.551499 0.983901 0.444475 O\n0.868984 0.874350 0.830782 O\n0.804580 0.626030 0.839456 O\n0.085444 0.703848 0.827416 O\n0.564589 0.727711 0.949803 O\n0.250512 0.689689 0.949261 O\n0.941071 0.730211 0.944586 O\n0.868972 0.625649 0.669214 O\n0.804578 0.873970 0.660543 O\n0.085441 0.796145 0.672576 O\n0.564571 0.772281 0.550188 O\n0.250501 0.810301 0.550733 O\n0.941055 0.769782 0.555409 O\n0.133735 0.626499 0.168861 O\n0.193107 0.875950 0.159459 O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7944620001392497,
"density_atomic": 0.08963189881274422,
"volume": 1874.332712185197,
"volume_molar": 6.718747276102277,
"formula_full": "K6 Na2 Al24 Si24 H16 O96",
"formula_reduced": "K3NaAl12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1262.46011762,
"energy_per_atom": -7.514643557261904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.50811762,
"band_gap": 4.8271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
},
{
"id": "mp-693682",
"created_at": "2022-09-04T14:43:17.448671Z",
"structure_string": "Na25 Zr11 Sc5 Si12 P12 O96\n1.0\n-9.119735 0.000000 0.000000\n-4.508828 -7.933961 0.000000\n-4.472942 -2.388113 30.758348\nNa Zr Sc Si P O\n25 11 5 12 12 96\ndirect\n0.302226 0.179827 0.076901 Na\n0.609355 0.162728 0.123207 Na\n0.580640 0.794167 0.187932 Na\n0.543615 0.719101 0.461175 Na\n0.826164 0.395117 0.370665 Na\n0.995880 0.499463 0.004725 Na\n0.963829 0.806305 0.047693 Na\n0.921458 0.705769 0.316015 Na\n0.943839 0.087757 0.170864 Na\n0.819154 0.039464 0.442278 Na\n0.792987 0.968401 0.711510 Na\n0.077865 0.644991 0.621879 Na\n0.271621 0.711160 0.248239 Na\n0.203663 0.054484 0.296293 Na\n0.181113 0.953540 0.565626 Na\n0.189646 0.336491 0.422256 Na\n0.070418 0.288266 0.692411 Na\n0.058081 0.170022 0.951872 Na\n0.329384 0.894217 0.875164 Na\n0.456451 0.271863 0.539804 Na\n0.432178 0.202547 0.815984 Na\n0.440563 0.587226 0.671990 Na\n0.329074 0.547427 0.941214 Na\n0.706137 0.521514 0.790287 Na\n0.680795 0.840141 0.922892 Na\n0.298127 0.774811 0.138232 Zr\n0.657574 0.172025 0.012876 Zr\n0.545261 0.036066 0.388449 Zr\n0.576531 0.091611 0.235052 Zr\n0.906917 0.419276 0.262234 Zr\n0.793982 0.284963 0.639566 Zr\n0.835006 0.334090 0.487101 Zr\n0.154629 0.666525 0.512825 Zr\n0.045793 0.534254 0.889733 Zr\n0.085128 0.583822 0.737177 Zr\n0.404575 0.916258 0.763175 Zr\n0.958827 0.458524 0.112028 Sc\n0.222422 0.702430 0.360508 Sc\n0.474182 0.950364 0.610035 Sc\n0.340868 0.827295 0.986908 Sc\n0.724358 0.198074 0.861024 Sc\n0.308619 0.517208 0.058883 Si\n0.232527 0.141555 0.186529 Si\n0.651506 0.432017 0.184490 Si\n0.559048 0.770440 0.309737 Si\n0.482531 0.398570 0.436811 Si\n0.903986 0.681140 0.432186 Si\n0.813578 0.020959 0.561228 Si\n0.732177 0.648320 0.687058 Si\n0.154371 0.930404 0.682438 Si\n0.063791 0.269819 0.811535 Si\n0.982828 0.891003 0.938721 Si\n0.398289 0.182612 0.934127 Si\n0.604404 0.814557 0.063370 P\n0.019366 0.105143 0.062261 P\n0.939331 0.726713 0.189603 P\n0.852933 0.065193 0.313859 P\n0.263037 0.359286 0.313287 P\n0.186669 0.974202 0.437483 P\n0.099391 0.317757 0.565853 P\n0.512172 0.606039 0.563617 P\n0.435540 0.223336 0.687605 P\n0.349208 0.568002 0.815831 P\n0.762776 0.854735 0.814043 P\n0.689909 0.474290 0.937319 P\n0.131924 0.021116 0.021334 O\n0.150090 0.262950 0.143854 O\n0.135917 0.499917 0.067580 O\n0.293802 0.632975 0.013184 O\n0.381246 0.267743 0.273570 O\n0.473965 0.325724 0.059748 O\n0.321317 0.615638 0.097689 O\n0.243131 0.955280 0.186007 O\n0.398824 0.531006 0.396167 O\n0.466423 0.602824 0.181599 O\n0.637006 0.259054 0.195796 O\n0.382595 0.763332 0.317606 O\n0.517409 0.801668 0.026829 O\n0.843101 0.115595 0.062972 O\n0.490309 0.833308 0.107536 O\n0.780298 0.399282 0.141229 O\n0.427799 0.107823 0.187845 O\n0.730503 0.466502 0.224273 O\n0.545907 0.887991 0.263800 O\n0.615174 0.982777 0.056089 O\n0.629512 0.521664 0.522236 O\n0.784992 0.665462 0.066494 O\n0.735759 0.587905 0.309010 O\n0.580567 0.868041 0.347288 O\n0.008996 0.279059 0.062347 O\n0.497190 0.213867 0.432828 O\n0.908395 0.647422 0.154109 O\n0.648080 0.778924 0.646283 O\n0.783125 0.907157 0.193975 O\n0.715210 0.847701 0.428918 O\n0.880486 0.513628 0.446755 O\n0.955935 0.619689 0.234020 O\n0.637878 0.016836 0.572942 O\n0.759478 0.050984 0.278422 O\n0.088207 0.367352 0.312454 O\n0.745724 0.081072 0.358457 O\n0.026457 0.646044 0.387375 O\n0.674186 0.371461 0.439701 O\n0.988550 0.716161 0.470455 O\n0.096424 0.752769 0.179762 O\n0.796657 0.135901 0.514142 O\n0.877402 0.224378 0.305422 O\n0.880381 0.771692 0.772608 O\n0.028508 0.906022 0.315080 O\n0.988839 0.837499 0.558152 O\n0.101934 0.990777 0.103615 O\n0.848504 0.115173 0.596625 O\n0.238968 0.539155 0.311005 O\n0.745699 0.463843 0.683234 O\n0.143651 0.902926 0.402517 O\n0.892835 0.017948 0.897467 O\n0.036345 0.155116 0.444732 O\n0.965529 0.097492 0.679534 O\n0.110784 0.226130 0.230865 O\n0.129984 0.763192 0.696840 O\n0.218274 0.858467 0.480834 O\n0.888955 0.263812 0.823359 O\n0.010731 0.300045 0.529319 O\n0.336957 0.616997 0.561414 O\n0.986389 0.343056 0.609137 O\n0.276639 0.894049 0.637676 O\n0.923999 0.621359 0.689725 O\n0.239124 0.965267 0.720635 O\n0.347590 0.993240 0.425013 O\n0.045915 0.386344 0.764684 O\n0.123964 0.476312 0.554974 O\n0.272354 0.158687 0.568709 O\n0.239577 0.087673 0.808374 O\n0.340146 0.250365 0.355211 O\n0.097542 0.363025 0.847765 O\n0.489613 0.783902 0.562776 O\n0.993713 0.705004 0.937448 O\n0.390384 0.152474 0.653168 O\n0.286821 0.405405 0.694804 O\n0.207399 0.352804 0.933878 O\n0.362628 0.473244 0.481849 O\n0.375290 0.014943 0.945716 O\n0.468146 0.108540 0.731089 O\n0.259641 0.550021 0.779620 O\n0.588232 0.865451 0.811638 O\n0.236644 0.592450 0.859413 O\n0.516275 0.160097 0.888581 O\n0.171847 0.869542 0.939522 O\n0.487102 0.214779 0.972341 O\n0.597719 0.240890 0.674843 O\n0.372719 0.726505 0.804928 O\n0.522521 0.408787 0.818577 O\n0.590609 0.489945 0.604205 O\n0.738670 0.033460 0.813623 O\n0.654741 0.400027 0.901334 O\n0.540106 0.652979 0.943707 O\n0.612893 0.723142 0.732077 O\n0.721204 0.353675 0.979904 O\n0.854171 0.489616 0.927445 O\n0.841447 0.738977 0.854801 O\n0.862388 0.971113 0.983633 O\n",
"nsites": 161,
"nelements": 6,
"elements": [
"Na",
"Zr",
"Sc",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Sc-Si-Zr",
"density": 3.020061823655148,
"density_atomic": 0.07234201304664298,
"volume": 2225.5393957062574,
"volume_molar": 8.324541309235045,
"formula_full": "Na25 Zr11 Sc5 Si12 P12 O96",
"formula_reduced": "Na25Zr11Sc5Si12(PO8)12",
"formula_anonymous": "A5B11C12D12E25F96",
"energy": -1262.41903355,
"energy_per_atom": -7.841112009627329,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.46703355,
"band_gap": 3.9101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.662000Z",
"spacegroup": 1
},
{
"id": "mp-1203355",
"created_at": "2022-09-04T14:45:59.706548Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n9.060489 0.000000 0.000000\n0.000406 10.422565 0.000000\n-0.023520 -1.916510 19.883824\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.599147 0.251274 0.749907 K\n0.901708 0.999715 0.249841 K\n0.097247 0.497853 0.749982 K\n0.902141 0.499978 0.249840 K\n0.423889 0.250265 0.249435 Na\n0.123289 0.001378 0.748731 Na\n0.569877 0.748033 0.750890 Na\n0.424272 0.749458 0.250188 Na\n0.085001 0.122408 0.500804 Al\n0.259021 0.228249 0.637919 Al\n0.084199 0.376511 0.998837 Al\n0.258197 0.269176 0.861973 Al\n0.913291 0.374001 0.498241 Al\n0.737565 0.266475 0.361800 Al\n0.911361 0.125656 0.001501 Al\n0.737053 0.233190 0.137964 Al\n0.583393 0.371314 0.498827 Al\n0.582164 0.128372 0.000621 Al\n0.414154 0.123347 0.500943 Al\n0.413503 0.376131 0.998988 Al\n0.085195 0.622980 0.501074 Al\n0.259518 0.729147 0.638010 Al\n0.083796 0.877384 0.998607 Al\n0.256651 0.772552 0.861416 Al\n0.912483 0.873593 0.498579 Al\n0.737461 0.766369 0.361791 Al\n0.912244 0.626027 0.000988 Al\n0.737278 0.733306 0.137787 Al\n0.583174 0.870658 0.499118 Al\n0.582309 0.629089 0.000749 Al\n0.414242 0.623503 0.500473 Al\n0.412706 0.876456 0.998914 Al\n0.928963 0.225735 0.636847 Si\n0.927376 0.271462 0.863074 Si\n0.069826 0.269127 0.362360 Si\n0.069352 0.230483 0.137420 Si\n0.430494 0.488792 0.637794 Si\n0.756487 0.472434 0.636011 Si\n0.428273 0.010626 0.861113 Si\n0.753349 0.027484 0.863335 Si\n0.566904 0.006955 0.361750 Si\n0.243165 0.024748 0.362877 Si\n0.566744 0.492830 0.138251 Si\n0.242880 0.474769 0.136765 Si\n0.929469 0.728159 0.637510 Si\n0.927451 0.774220 0.861861 Si\n0.069737 0.769247 0.362545 Si\n0.069476 0.730433 0.136978 Si\n0.429622 0.986971 0.638535 Si\n0.755116 0.970018 0.636796 Si\n0.428014 0.512791 0.861929 Si\n0.754574 0.529686 0.863183 Si\n0.566863 0.506825 0.361158 Si\n0.243051 0.524864 0.362832 Si\n0.566328 0.992752 0.138128 Si\n0.242607 0.974882 0.136858 Si\n0.656736 0.178286 0.555454 H\n0.656565 0.321889 0.945613 H\n0.341452 0.315987 0.444486 H\n0.340756 0.183520 0.054902 H\n0.145369 0.434985 0.567198 H\n0.142074 0.064704 0.931910 H\n0.853663 0.060153 0.430393 H\n0.853698 0.439811 0.069239 H\n0.656836 0.677553 0.554860 H\n0.654685 0.821912 0.943902 H\n0.340993 0.816628 0.444939 H\n0.340370 0.683371 0.055157 H\n0.142438 0.936364 0.569102 H\n0.142794 0.563201 0.931064 H\n0.853919 0.560963 0.430990 H\n0.852641 0.938559 0.068900 H\n0.943544 0.229196 0.555008 O\n0.249449 0.185032 0.550923 O\n0.565537 0.224218 0.548833 O\n0.084004 0.197940 0.672688 O\n0.805891 0.119785 0.658663 O\n0.865520 0.368512 0.668984 O\n0.940643 0.270092 0.945077 O\n0.248765 0.312716 0.949004 O\n0.564911 0.275781 0.950900 O\n0.082932 0.295408 0.827818 O\n0.808083 0.380734 0.840666 O\n0.863437 0.129740 0.830235 O\n0.056349 0.267608 0.444395 O\n0.748256 0.310668 0.448608 O\n0.432764 0.270147 0.450995 O\n0.913131 0.293644 0.327695 O\n0.191490 0.375666 0.339216 O\n0.132671 0.126910 0.330039 O\n0.055307 0.231955 0.055417 O\n0.747015 0.188946 0.051158 O\n0.432230 0.229340 0.048811 O\n0.912813 0.206006 0.172072 O\n0.191188 0.124037 0.160671 O\n0.132532 0.372728 0.169680 O\n0.448972 0.481204 0.555137 O\n0.751366 0.444176 0.554758 O\n0.058582 0.474760 0.549377 O\n0.593646 0.452083 0.668896 O\n0.304312 0.390266 0.658903 O\n0.390171 0.130407 0.672308 O\n0.446582 0.019261 0.943862 O\n0.748873 0.055810 0.944668 O\n0.056056 0.025306 0.950475 O\n0.590635 0.049373 0.830404 O\n0.299801 0.106465 0.838520 O\n0.387575 0.369410 0.828163 O\n0.547377 0.013312 0.444362 O\n0.247110 0.052129 0.444250 O\n0.939163 0.021559 0.449992 O\n0.405645 0.047774 0.329741 O\n0.694846 0.104076 0.341180 O\n0.603666 0.362353 0.326633 O\n0.547134 0.486381 0.055681 O\n0.246713 0.447035 0.055400 O\n0.939241 0.478204 0.049690 O\n0.405439 0.452003 0.170116 O\n0.694470 0.395518 0.158964 O\n0.603213 0.137101 0.172859 O\n0.942887 0.729381 0.555351 O\n0.250111 0.685719 0.551017 O\n0.565464 0.723435 0.548516 O\n0.085094 0.701052 0.672259 O\n0.807837 0.621213 0.659990 O\n0.868430 0.870793 0.670125 O\n0.942889 0.770791 0.943860 O\n0.248142 0.815802 0.948385 O\n0.563732 0.776076 0.951050 O\n0.082243 0.804463 0.826528 O\n0.802049 0.877999 0.839884 O\n0.865642 0.631006 0.829904 O\n0.056274 0.767703 0.444593 O\n0.747975 0.810190 0.448623 O\n0.432349 0.770433 0.450817 O\n0.913091 0.793782 0.327830 O\n0.191518 0.875588 0.339244 O\n0.132499 0.627059 0.330092 O\n0.055687 0.732075 0.054899 O\n0.747650 0.689484 0.050956 O\n0.431423 0.729542 0.048665 O\n0.913068 0.705868 0.171724 O\n0.191383 0.624011 0.160176 O\n0.132288 0.872559 0.169527 O\n0.448612 0.979713 0.555902 O\n0.749704 0.941576 0.555479 O\n0.057190 0.975033 0.549402 O\n0.592275 0.947010 0.670117 O\n0.300825 0.891579 0.661104 O\n0.393034 0.632803 0.672680 O\n0.448060 0.519311 0.944460 O\n0.749430 0.557758 0.944429 O\n0.056998 0.524190 0.950061 O\n0.591101 0.550986 0.829968 O\n0.301304 0.610780 0.840718 O\n0.391842 0.866450 0.826335 O\n0.547576 0.513365 0.443717 O\n0.247343 0.552471 0.444206 O\n0.940054 0.521983 0.449811 O\n0.405325 0.547583 0.329343 O\n0.694323 0.604237 0.340406 O\n0.603555 0.862643 0.326977 O\n0.546278 0.986336 0.055528 O\n0.246155 0.947627 0.055478 O\n0.938396 0.977608 0.049861 O\n0.405206 0.951894 0.170086 O\n0.694309 0.895559 0.158694 O\n0.603573 0.637278 0.172838 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.760959898896188,
"density_atomic": 0.08947117104481028,
"volume": 1877.6998002614691,
"volume_molar": 6.730816965594316,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1262.37880228,
"energy_per_atom": -7.514159537380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.42680228,
"band_gap": 4.4606,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.884000Z",
"spacegroup": 1
},
{
"id": "mp-1201038",
"created_at": "2022-09-04T14:40:31.167918Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n5.182626 -0.000017 -0.490040\n0.000210 18.077672 0.001609\n-0.031131 0.000008 19.890393\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.999912 0.451476 0.750016 K\n0.000007 0.045776 0.250040 K\n0.499919 0.801180 0.250066 K\n0.999963 0.952286 0.750039 K\n0.499622 0.213789 0.750198 Na\n0.499785 0.288263 0.250094 Na\n0.499545 0.710676 0.750201 Na\n0.999955 0.559945 0.250063 Na\n0.250338 0.456732 0.499723 Al\n0.464595 0.369238 0.637169 Al\n0.749553 0.456749 0.000369 Al\n0.535364 0.369320 0.862907 Al\n0.754510 0.043174 0.499286 Al\n0.538543 0.131644 0.361557 Al\n0.245357 0.043201 0.000799 Al\n0.461391 0.131644 0.138505 Al\n0.750338 0.208053 0.498647 Al\n0.249567 0.208073 0.001426 Al\n0.254018 0.292410 0.499520 Al\n0.745902 0.292424 0.000559 Al\n0.252937 0.956373 0.502326 Al\n0.468259 0.868856 0.638949 Al\n0.746985 0.956406 0.997768 Al\n0.531672 0.868926 0.861157 Al\n0.752337 0.542214 0.497670 Al\n0.542685 0.627547 0.360348 Al\n0.247598 0.542229 0.002447 Al\n0.457217 0.627536 0.139743 Al\n0.753629 0.706334 0.498705 Al\n0.246250 0.706364 0.001403 Al\n0.259065 0.791042 0.501279 Al\n0.740823 0.791062 0.998833 Al\n0.461500 0.035525 0.638210 Si\n0.538351 0.035579 0.861867 Si\n0.542177 0.463854 0.359826 Si\n0.457665 0.463843 0.140257 Si\n0.983862 0.284293 0.638303 Si\n0.949898 0.122303 0.637480 Si\n0.016124 0.284354 0.861787 Si\n0.049950 0.122342 0.862597 Si\n0.020331 0.216653 0.359976 Si\n0.052898 0.378612 0.360588 Si\n0.979584 0.216649 0.140102 Si\n0.946903 0.378595 0.139502 Si\n0.460777 0.535130 0.636868 Si\n0.539070 0.535194 0.863223 Si\n0.547997 0.965014 0.363523 Si\n0.451901 0.965024 0.136565 Si\n0.987453 0.783539 0.638906 Si\n0.949517 0.621716 0.636845 Si\n0.012486 0.783604 0.861215 Si\n0.050335 0.621761 0.863263 Si\n0.023629 0.712656 0.361231 Si\n0.059636 0.876730 0.364246 Si\n0.976268 0.712658 0.138883 Si\n0.940264 0.876732 0.135858 Si\n0.363472 0.171288 0.554775 H\n0.636530 0.171287 0.945376 H\n0.637004 0.327445 0.439662 H\n0.362955 0.327421 0.060465 H\n0.874337 0.425598 0.566414 H\n0.125540 0.425642 0.933674 H\n0.127991 0.071644 0.431194 H\n0.871939 0.071663 0.068905 H\n0.367758 0.669893 0.554806 H\n0.632163 0.669909 0.945356 H\n0.649444 0.829755 0.449059 H\n0.350408 0.829791 0.051043 H\n0.880612 0.927974 0.571196 H\n0.119295 0.927988 0.928922 H\n0.128999 0.573244 0.431439 H\n0.870902 0.573226 0.068675 H\n0.463994 0.028902 0.555774 O\n0.377263 0.374476 0.549928 O\n0.455939 0.217154 0.548528 O\n0.408522 0.457017 0.671572 O\n0.249110 0.096894 0.661449 O\n0.746645 0.066513 0.670345 O\n0.535877 0.028938 0.944299 O\n0.622630 0.374508 0.950155 O\n0.544010 0.217163 0.951540 O\n0.591419 0.457099 0.828513 O\n0.750688 0.096970 0.838628 O\n0.253187 0.066558 0.829727 O\n0.539057 0.471431 0.442372 O\n0.628536 0.125374 0.448648 O\n0.546662 0.282269 0.449562 O\n0.590288 0.043205 0.327917 O\n0.747805 0.399647 0.338067 O\n0.250371 0.436671 0.327568 O\n0.460821 0.471440 0.057710 O\n0.371364 0.125386 0.051417 O\n0.453277 0.282265 0.050505 O\n0.409575 0.043209 0.172163 O\n0.252012 0.399627 0.162004 O\n0.749427 0.436644 0.172512 O\n0.969374 0.274827 0.555325 O\n0.895983 0.124309 0.555567 O\n0.953344 0.469342 0.548660 O\n0.900983 0.203691 0.670402 O\n0.789987 0.348298 0.658954 O\n0.272736 0.302252 0.672603 O\n0.030611 0.274866 0.944758 O\n0.103855 0.124334 0.944510 O\n0.046525 0.469380 0.951428 O\n0.098938 0.203740 0.829687 O\n0.210056 0.348330 0.841104 O\n0.727269 0.302332 0.827491 O\n0.033771 0.226103 0.442963 O\n0.111355 0.376307 0.442439 O\n0.049259 0.028346 0.449871 O\n0.106853 0.297154 0.328021 O\n0.212837 0.152088 0.339703 O\n0.730779 0.198657 0.326125 O\n0.966151 0.226111 0.057109 O\n0.888509 0.376308 0.057648 O\n0.950622 0.028374 0.050203 O\n0.892972 0.297123 0.172057 O\n0.787131 0.152051 0.160347 O\n0.269160 0.198658 0.173947 O\n0.462642 0.528360 0.554385 O\n0.380928 0.873925 0.551859 O\n0.460642 0.715835 0.549203 O\n0.412078 0.957053 0.672773 O\n0.249445 0.596731 0.660391 O\n0.746124 0.565750 0.669441 O\n0.537226 0.528398 0.945705 O\n0.618968 0.873965 0.948247 O\n0.539267 0.715861 0.950906 O\n0.587857 0.957115 0.827310 O\n0.750361 0.596825 0.839722 O\n0.253701 0.565807 0.830653 O\n0.543138 0.971108 0.445779 O\n0.625041 0.624481 0.447982 O\n0.555184 0.783406 0.451037 O\n0.611747 0.540828 0.325099 O\n0.766634 0.906084 0.340286 O\n0.268201 0.930577 0.330969 O\n0.456730 0.971125 0.054308 O\n0.374838 0.624494 0.052124 O\n0.444682 0.783438 0.049090 O\n0.388117 0.540806 0.174985 O\n0.233274 0.906084 0.159809 O\n0.731701 0.930585 0.169124 O\n0.974406 0.773569 0.555991 O\n0.894774 0.623366 0.555002 O\n0.958182 0.970742 0.551304 O\n0.901927 0.702926 0.670443 O\n0.794786 0.848088 0.659373 O\n0.276153 0.801356 0.673689 O\n0.025512 0.773613 0.944127 O\n0.105076 0.623396 0.945108 O\n0.041714 0.970767 0.948787 O\n0.098074 0.702987 0.829679 O\n0.205188 0.848138 0.840738 O\n0.723779 0.801417 0.826434 O\n0.042152 0.722050 0.444289 O\n0.112033 0.874401 0.445959 O\n0.049099 0.529722 0.449292 O\n0.096199 0.795057 0.330897 O\n0.215766 0.648677 0.338140 O\n0.737501 0.693832 0.326869 O\n0.957727 0.722067 0.055823 O\n0.887839 0.874427 0.054143 O\n0.950775 0.529716 0.050801 O\n0.903680 0.795051 0.169201 O\n0.784124 0.648665 0.161961 O\n0.262414 0.693826 0.173234 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7823694671022623,
"density_atomic": 0.09016496567026899,
"volume": 1863.2514164578265,
"volume_molar": 6.679025179272864,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1261.96551061,
"energy_per_atom": -7.511699467916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.01351061,
"band_gap": 4.7898000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.045000Z",
"spacegroup": 3
},
{
"id": "mp-1205072",
"created_at": "2022-09-04T14:39:41.628668Z",
"structure_string": "K2 Na6 Al24 Si24 H16 O96\n1.0\n0.000022 -9.003010 -0.000055\n-10.360489 -0.000027 0.758976\n0.031469 0.000121 -19.624193\nK Na Al Si H O\n2 6 24 24 16 96\ndirect\n0.603491 0.750008 0.249991 K\n0.396503 0.250007 0.749989 K\n0.878630 0.001505 0.749359 Na\n0.121371 0.998518 0.250631 Na\n0.423370 0.749999 0.749989 Na\n0.878622 0.498516 0.750631 Na\n0.121372 0.501503 0.249361 Na\n0.576626 0.250001 0.249990 Na\n0.415661 0.627141 0.000967 Al\n0.415685 0.872858 0.499016 Al\n0.584885 0.873938 0.999222 Al\n0.584910 0.626069 0.500762 Al\n0.741309 0.773947 0.859196 Al\n0.914334 0.875801 0.998265 Al\n0.741330 0.726062 0.640783 Al\n0.914359 0.624224 0.501709 Al\n0.259447 0.727476 0.140520 Al\n0.085697 0.624917 0.000977 Al\n0.259468 0.772531 0.359459 Al\n0.085737 0.875106 0.498998 Al\n0.415081 0.126070 0.000762 Al\n0.415107 0.373936 0.499223 Al\n0.584309 0.372858 0.999015 Al\n0.584335 0.127141 0.500969 Al\n0.740528 0.272529 0.859458 Al\n0.914254 0.375109 0.998996 Al\n0.740547 0.227474 0.640521 Al\n0.914291 0.124914 0.500976 Al\n0.258664 0.226062 0.140783 Al\n0.085632 0.124226 0.001708 Al\n0.258687 0.273947 0.359198 Al\n0.085657 0.375800 0.498268 Al\n0.243608 0.533326 0.860789 Si\n0.571153 0.515999 0.859609 Si\n0.243627 0.966689 0.639187 Si\n0.571173 0.984002 0.640377 Si\n0.757032 0.969911 0.138606 Si\n0.429352 0.986764 0.140534 Si\n0.757051 0.530103 0.361374 Si\n0.429375 0.513243 0.359449 Si\n0.069821 0.776701 0.858953 Si\n0.069837 0.723315 0.641023 Si\n0.929507 0.723175 0.139566 Si\n0.929527 0.776835 0.360407 Si\n0.242945 0.030105 0.861376 Si\n0.570622 0.013241 0.859449 Si\n0.242959 0.469911 0.638605 Si\n0.570640 0.486761 0.640535 Si\n0.756364 0.466689 0.139186 Si\n0.428820 0.484006 0.140375 Si\n0.756387 0.033324 0.360790 Si\n0.428842 0.016001 0.359611 Si\n0.070469 0.276838 0.860407 Si\n0.070483 0.223175 0.639567 Si\n0.930153 0.223314 0.141021 Si\n0.930176 0.276699 0.358954 Si\n0.854616 0.563886 0.929168 H\n0.854681 0.936158 0.570823 H\n0.148298 0.932265 0.067293 H\n0.148318 0.567759 0.432669 H\n0.342275 0.821976 0.943974 H\n0.342300 0.678022 0.556004 H\n0.659361 0.678149 0.055255 H\n0.659398 0.821859 0.444745 H\n0.851677 0.067755 0.932661 H\n0.851698 0.432267 0.567301 H\n0.145311 0.436162 0.070823 H\n0.145376 0.063883 0.429164 H\n0.340591 0.321860 0.944746 H\n0.340627 0.178142 0.555247 H\n0.657690 0.178021 0.056000 H\n0.657713 0.321977 0.443975 H\n0.603807 0.868890 0.824323 O\n0.704050 0.610522 0.837141 O\n0.408062 0.560648 0.827795 O\n0.940739 0.524602 0.949127 O\n0.248930 0.558024 0.943627 O\n0.552303 0.520183 0.943673 O\n0.603838 0.631109 0.675662 O\n0.704067 0.889485 0.662850 O\n0.408073 0.939365 0.672186 O\n0.940798 0.975434 0.550848 O\n0.248965 0.941987 0.556347 O\n0.552329 0.979817 0.556313 O\n0.392671 0.627698 0.174423 O\n0.298417 0.890831 0.163517 O\n0.592905 0.945033 0.170965 O\n0.059979 0.973653 0.050750 O\n0.752234 0.945482 0.055772 O\n0.446723 0.980597 0.056366 O\n0.392694 0.872312 0.325560 O\n0.298438 0.609173 0.336468 O\n0.592919 0.554979 0.329017 O\n0.060003 0.526372 0.449226 O\n0.752261 0.554535 0.444209 O\n0.446751 0.519410 0.443619 O\n0.127174 0.632400 0.826803 O\n0.197986 0.880363 0.836908 O\n0.914818 0.812761 0.823699 O\n0.434458 0.775789 0.949766 O\n0.749608 0.812395 0.947886 O\n0.055829 0.771581 0.942503 O\n0.127183 0.867619 0.673170 O\n0.198004 0.619658 0.663072 O\n0.914841 0.687248 0.676279 O\n0.434476 0.724212 0.550219 O\n0.749632 0.687618 0.552094 O\n0.055848 0.728439 0.557472 O\n0.869644 0.866748 0.172182 O\n0.803749 0.616882 0.161365 O\n0.084702 0.690119 0.175451 O\n0.567202 0.724910 0.050583 O\n0.250259 0.689612 0.051700 O\n0.942890 0.728788 0.056151 O\n0.869659 0.633263 0.327795 O\n0.803778 0.883135 0.338603 O\n0.084725 0.809877 0.324523 O\n0.567234 0.775096 0.449408 O\n0.250286 0.810393 0.448279 O\n0.942915 0.771240 0.443823 O\n0.607303 0.372312 0.825559 O\n0.701560 0.109170 0.836470 O\n0.407076 0.054981 0.829018 O\n0.939991 0.026370 0.949226 O\n0.247734 0.054537 0.944207 O\n0.553242 0.019409 0.943618 O\n0.607327 0.127696 0.674425 O\n0.701573 0.390829 0.663516 O\n0.407088 0.445032 0.670966 O\n0.940014 0.473653 0.550752 O\n0.247758 0.445483 0.555773 O\n0.553269 0.480594 0.556365 O\n0.396158 0.131111 0.175661 O\n0.295927 0.389484 0.162849 O\n0.591918 0.439363 0.172183 O\n0.059190 0.475439 0.050847 O\n0.751027 0.441986 0.056347 O\n0.447665 0.479816 0.056311 O\n0.396186 0.368892 0.324325 O\n0.295942 0.110521 0.337143 O\n0.591933 0.060649 0.327797 O\n0.059248 0.024598 0.449129 O\n0.751063 0.058023 0.443628 O\n0.447698 0.020184 0.443674 O\n0.130335 0.133267 0.827796 O\n0.196217 0.383133 0.838601 O\n0.915269 0.309875 0.824521 O\n0.432753 0.275098 0.949407 O\n0.749707 0.310395 0.948277 O\n0.057079 0.271240 0.943823 O\n0.130347 0.366750 0.672183 O\n0.196244 0.116882 0.661366 O\n0.915293 0.190117 0.675453 O\n0.432786 0.224908 0.550581 O\n0.749733 0.189610 0.551700 O\n0.057100 0.228787 0.556152 O\n0.872808 0.367618 0.173169 O\n0.801990 0.119657 0.163072 O\n0.085154 0.187248 0.176278 O\n0.565519 0.224211 0.050218 O\n0.250359 0.187621 0.052094 O\n0.944143 0.228441 0.057472 O\n0.872824 0.132398 0.326805 O\n0.802012 0.380362 0.336908 O\n0.085179 0.312760 0.323701 O\n0.565539 0.275794 0.449765 O\n0.250382 0.312394 0.447888 O\n0.944161 0.271582 0.442504 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.8033195348858344,
"density_atomic": 0.09179108634897076,
"volume": 1830.2430735082346,
"volume_molar": 6.560703222429534,
"formula_full": "K2 Na6 Al24 Si24 H16 O96",
"formula_reduced": "KNa3Al12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1261.47442791,
"energy_per_atom": -7.508776356607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1195.52242791,
"band_gap": 4.6937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.184000Z",
"spacegroup": 13
},
{
"id": "mp-28709",
"created_at": "2022-09-04T14:42:20.081831Z",
"structure_string": "C120 S32\n1.0\n11.197050 11.096179 0.000000\n-11.197050 11.096179 0.000000\n0.000000 4.009899 10.445441\nC S\n120 32\ndirect\n0.747133 0.425144 0.645848 C\n0.574856 0.252867 0.854152 C\n0.252867 0.574856 0.354152 C\n0.425144 0.747133 0.145848 C\n0.822226 0.435323 0.695593 C\n0.564677 0.177774 0.804407 C\n0.177774 0.564677 0.304407 C\n0.435323 0.822226 0.195593 C\n0.793184 0.406256 0.834396 C\n0.593744 0.206816 0.665604 C\n0.206816 0.593744 0.165604 C\n0.406256 0.793184 0.334396 C\n0.700139 0.378195 0.870596 C\n0.621805 0.299861 0.629404 C\n0.299861 0.621805 0.129404 C\n0.378195 0.700139 0.370596 C\n0.671621 0.389843 0.754028 C\n0.610157 0.328379 0.745972 C\n0.328379 0.610157 0.245972 C\n0.389843 0.671621 0.254028 C\n0.963450 0.370534 0.703204 C\n0.629466 0.036550 0.796796 C\n0.036550 0.629466 0.296796 C\n0.370534 0.963450 0.203204 C\n0.905765 0.417798 0.631177 C\n0.582202 0.094235 0.868823 C\n0.094235 0.582202 0.368823 C\n0.417798 0.905765 0.131177 C\n0.917374 0.389376 0.514608 C\n0.610624 0.082626 0.985392 C\n0.082626 0.610624 0.485392 C\n0.389376 0.917374 0.014608 C\n0.982267 0.324477 0.514635 C\n0.675523 0.017733 0.985365 C\n0.017733 0.675523 0.485365 C\n0.324477 0.982267 0.014635 C\n0.010746 0.312837 0.631168 C\n0.687163 0.989254 0.868832 C\n0.989254 0.687163 0.368832 C\n0.312837 0.010746 0.131168 C\n0.935470 0.342543 0.836909 C\n0.657457 0.064530 0.663091 C\n0.064530 0.657457 0.163091 C\n0.342543 0.935470 0.336909 C\n0.953758 0.255827 0.903827 C\n0.744173 0.046242 0.596173 C\n0.046242 0.744173 0.096173 C\n0.255827 0.953758 0.403827 C\n0.878332 0.220501 0.012093 C\n0.779499 0.121668 0.487907 C\n0.121668 0.779499 0.987907 C\n0.220501 0.878332 0.512093 C\n0.813432 0.285374 0.012024 C\n0.714626 0.186568 0.487976 C\n0.186568 0.714626 0.987976 C\n0.285374 0.813432 0.512024 C\n0.848759 0.360754 0.903749 C\n0.639246 0.151241 0.596251 C\n0.151241 0.639246 0.096251 C\n0.360754 0.848759 0.403749 C\n0.999252 0.200282 0.834412 C\n0.799718 0.000748 0.665588 C\n0.000748 0.799718 0.165588 C\n0.200282 0.999252 0.334412 C\n0.028304 0.229301 0.695557 C\n0.770699 0.971696 0.804443 C\n0.971696 0.770699 0.304443 C\n0.229301 0.028304 0.195557 C\n0.018127 0.154183 0.645830 C\n0.845817 0.981873 0.854170 C\n0.981873 0.845817 0.354170 C\n0.154183 0.018127 0.145830 C\n0.982777 0.078707 0.754031 C\n0.921293 0.017223 0.745969 C\n0.017223 0.921293 0.245969 C\n0.078707 0.982777 0.254031 C\n0.971099 0.107255 0.870543 C\n0.892745 0.028901 0.629457 C\n0.028901 0.892745 0.129457 C\n0.107255 0.971099 0.370543 C\n0.898431 0.073214 0.974760 C\n0.926786 0.101569 0.525240 C\n0.101569 0.926786 0.025240 C\n0.073214 0.898431 0.474760 C\n0.990627 0.165405 0.533636 C\n0.834595 0.009373 0.966364 C\n0.009373 0.834595 0.466364 C\n0.165405 0.990627 0.033636 C\n0.972365 0.252130 0.466843 C\n0.747870 0.027635 0.033157 C\n0.027635 0.747870 0.533157 C\n0.252130 0.972365 0.966843 C\n0.897268 0.241908 0.417038 C\n0.758092 0.102732 0.082962 C\n0.102732 0.758092 0.582962 C\n0.241908 0.897268 0.917038 C\n0.869138 0.148848 0.453098 C\n0.851152 0.130862 0.046902 C\n0.130862 0.851152 0.546902 C\n0.148848 0.869138 0.953098 C\n0.741722 0.276209 0.453141 C\n0.723791 0.258278 0.046859 C\n0.258278 0.723791 0.546859 C\n0.276209 0.741722 0.953141 C\n0.834783 0.304385 0.417002 C\n0.695615 0.165217 0.082998 C\n0.165217 0.695615 0.582998 C\n0.304385 0.834783 0.917002 C\n0.845036 0.379523 0.466731 C\n0.620477 0.154964 0.033269 C\n0.154964 0.620477 0.533269 C\n0.379523 0.845036 0.966731 C\n0.758306 0.397721 0.533629 C\n0.602279 0.241694 0.966371 C\n0.241694 0.602279 0.466371 C\n0.397721 0.758306 0.033629 C\n0.666084 0.305570 0.974808 C\n0.694430 0.333916 0.525192 C\n0.333916 0.694430 0.025192 C\n0.305570 0.666084 0.474808 C\n0.730822 0.878736 0.370140 S\n0.121264 0.269178 0.129860 S\n0.269178 0.121264 0.629860 S\n0.878736 0.730822 0.870140 S\n0.724537 0.778630 0.283647 S\n0.221370 0.275463 0.216353 S\n0.275463 0.221370 0.716353 S\n0.778630 0.724537 0.783647 S\n0.726344 0.659978 0.413002 S\n0.340022 0.273656 0.086998 S\n0.273656 0.340022 0.586998 S\n0.659978 0.726344 0.913002 S\n0.599059 0.606401 0.499123 S\n0.393599 0.400941 0.000877 S\n0.400941 0.393599 0.500877 S\n0.606401 0.599059 0.999123 S\n0.557668 0.635696 0.673042 S\n0.364304 0.442332 0.826958 S\n0.442332 0.364304 0.326958 S\n0.635696 0.557668 0.173042 S\n0.482385 0.742004 0.653713 S\n0.257996 0.517615 0.846287 S\n0.517615 0.257996 0.346287 S\n0.742004 0.482385 0.153713 S\n0.558659 0.855881 0.626417 S\n0.144119 0.441341 0.873583 S\n0.441341 0.144119 0.373583 S\n0.855881 0.558659 0.126417 S\n0.605497 0.915256 0.433296 S\n0.084744 0.394503 0.066704 S\n0.394503 0.084744 0.566704 S\n0.915256 0.605497 0.933296 S\n",
"nsites": 152,
"nelements": 2,
"elements": [
"C",
"S"
],
"chemical_system": "C-S",
"density": 1.5785141298773595,
"density_atomic": 0.058561169382727075,
"volume": 2595.5765843165213,
"volume_molar": 10.28350496323296,
"formula_full": "C120 S32",
"formula_reduced": "C15S4",
"formula_anonymous": "A4B15",
"energy": -1210.36561314,
"energy_per_atom": -7.962931665394737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1194.26961314,
"band_gap": 1.5195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0263183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.941000Z",
"spacegroup": 15
},
{
"id": "mp-680343",
"created_at": "2022-09-04T14:40:17.327742Z",
"structure_string": "Ta84 Te52\n1.0\n19.571244 -0.000147 0.000936\n-9.785750 16.948983 0.004163\n0.000507 0.002832 10.700234\nTa Te\n84 52\ndirect\n0.287234 0.428243 0.677389 Ta\n0.714550 0.285322 0.718096 Ta\n0.500008 0.000049 0.396825 Ta\n0.712675 0.571662 0.677262 Ta\n0.425231 0.574499 0.552565 Ta\n0.731594 0.731648 0.599455 Ta\n0.852181 0.852209 0.801983 Ta\n0.666625 0.333296 0.491502 Ta\n0.145635 0.854464 0.759515 Ta\n0.291128 0.145606 0.759498 Ta\n0.287302 0.858981 0.677323 Ta\n0.330270 0.917162 0.421424 Ta\n0.854420 0.708827 0.759504 Ta\n0.586880 0.917161 0.421442 Ta\n0.428233 0.140990 0.677338 Ta\n0.500539 0.250296 0.466912 Ta\n0.250351 0.749694 0.466905 Ta\n0.163541 0.836564 0.493739 Ta\n0.330184 0.413122 0.421475 Ta\n0.586814 0.669766 0.421474 Ta\n0.141012 0.428244 0.677363 Ta\n0.850719 0.425255 0.552590 Ta\n0.326891 0.163492 0.493682 Ta\n0.000108 0.499976 0.396823 Ta\n0.574624 0.149307 0.552624 Ta\n0.427934 0.000025 0.637412 Ta\n0.082971 0.413138 0.421420 Ta\n0.836603 0.163501 0.493666 Ta\n0.499340 0.749680 0.466982 Ta\n0.147850 0.000063 0.801942 Ta\n0.731663 0.000080 0.599528 Ta\n0.285367 0.570724 0.718068 Ta\n0.285371 0.714517 0.718066 Ta\n0.000056 0.852226 0.801993 Ta\n0.854486 0.145607 0.759508 Ta\n0.083094 0.166176 0.568543 Ta\n0.916993 0.083119 0.568610 Ta\n0.082989 0.669796 0.421395 Ta\n0.712734 0.140993 0.677358 Ta\n0.413129 0.082938 0.421456 Ta\n0.145591 0.291143 0.759511 Ta\n0.749677 0.499363 0.467017 Ta\n0.000096 0.000144 0.677336 Ta\n0.708806 0.854433 0.759506 Ta\n0.572061 0.000025 0.637400 Ta\n0.000082 0.268372 0.599629 Ta\n0.413061 0.330239 0.421513 Ta\n0.571967 0.572009 0.637361 Ta\n0.083113 0.916992 0.568720 Ta\n0.149268 0.574523 0.552580 Ta\n0.000063 0.427906 0.637442 Ta\n0.428206 0.287243 0.677379 Ta\n0.268250 0.268309 0.599668 Ta\n0.425355 0.850758 0.552563 Ta\n0.163478 0.326919 0.493666 Ta\n0.852227 0.000069 0.801950 Ta\n0.250298 0.500572 0.466852 Ta\n0.917196 0.586893 0.421454 Ta\n0.268390 0.000052 0.599550 Ta\n0.574512 0.425228 0.552588 Ta\n0.499866 0.499939 0.396841 Ta\n0.000064 0.572042 0.637360 Ta\n0.833877 0.916986 0.568752 Ta\n0.669806 0.082947 0.421442 Ta\n0.859042 0.287264 0.677377 Ta\n0.916968 0.833904 0.568792 Ta\n0.571651 0.858966 0.677263 Ta\n0.836523 0.673035 0.493809 Ta\n0.000105 0.731634 0.599443 Ta\n0.917198 0.330260 0.421458 Ta\n0.000052 0.147846 0.801908 Ta\n0.147820 0.147851 0.801889 Ta\n0.429113 0.714495 0.718041 Ta\n0.570731 0.285338 0.718084 Ta\n0.333311 0.666621 0.491577 Ta\n0.166155 0.083120 0.568580 Ta\n0.858995 0.571670 0.677242 Ta\n0.571625 0.712683 0.677261 Ta\n0.669714 0.586876 0.421499 Ta\n0.427850 0.427893 0.637453 Ta\n0.749729 0.250306 0.466888 Ta\n0.673009 0.836536 0.493812 Ta\n0.714518 0.429103 0.718067 Ta\n0.141051 0.712696 0.677294 Ta\n0.999961 0.328204 0.840506 Te\n0.205393 0.602771 0.307197 Te\n0.220351 0.440698 0.908617 Te\n0.671809 0.999914 0.840468 Te\n0.801587 0.603101 0.254843 Te\n0.396975 0.198500 0.254788 Te\n0.111339 0.888586 0.000743 Te\n0.999950 0.671886 0.840460 Te\n0.557676 0.442440 0.809817 Te\n0.198491 0.397005 0.254773 Te\n0.328129 0.999914 0.840476 Te\n0.801422 0.801417 0.369623 Te\n0.999970 0.801400 0.369631 Te\n0.440706 0.220334 0.908600 Te\n0.999992 0.198632 0.369618 Te\n0.794711 0.397425 0.307188 Te\n0.220323 0.779591 0.908613 Te\n0.397328 0.794641 0.307208 Te\n0.000053 0.400790 0.196698 Te\n0.400729 0.400773 0.196827 Te\n0.400736 0.000016 0.196743 Te\n0.801575 0.198523 0.254780 Te\n0.328279 0.328265 0.840450 Te\n0.671903 0.671887 0.840390 Te\n0.666645 0.333315 0.939080 Te\n0.603054 0.801585 0.254845 Te\n0.333319 0.666636 0.939001 Te\n0.888596 0.777213 0.000737 Te\n0.599308 0.599351 0.196877 Te\n0.198515 0.801571 0.254800 Te\n0.559252 0.779576 0.908577 Te\n0.442428 0.557691 0.809830 Te\n0.397374 0.602765 0.307193 Te\n0.999930 0.999897 0.422289 Te\n0.801374 0.999947 0.369634 Te\n0.602671 0.205318 0.307181 Te\n0.999955 0.999917 0.933926 Te\n0.779596 0.559249 0.908564 Te\n0.779602 0.220309 0.908615 Te\n0.000082 0.599355 0.196751 Te\n0.602723 0.397452 0.307166 Te\n0.884702 0.442394 0.809840 Te\n0.599314 0.000041 0.196748 Te\n0.222666 0.111305 0.000739 Te\n0.777235 0.888588 0.000706 Te\n0.557643 0.115281 0.809873 Te\n0.115328 0.557686 0.809889 Te\n0.198590 0.999968 0.369624 Te\n0.888607 0.111314 0.000768 Te\n0.442343 0.884655 0.809867 Te\n0.111319 0.222652 0.000741 Te\n0.198640 0.198632 0.369608 Te\n",
"nsites": 136,
"nelements": 2,
"elements": [
"Ta",
"Te"
],
"chemical_system": "Ta-Te",
"density": 10.21516337161439,
"density_atomic": 0.03831646837395558,
"volume": 3549.3876594441504,
"volume_molar": 15.716847130132074,
"formula_full": "Ta84 Te52",
"formula_reduced": "Ta21Te13",
"formula_anonymous": "A13B21",
"energy": -1215.73681098,
"energy_per_atom": -8.939241257205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.79281098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.117000Z",
"spacegroup": 183
},
{
"id": "mp-1198774",
"created_at": "2022-09-04T14:40:33.827592Z",
"structure_string": "Si26 H156 C52\n1.0\n10.184775 -0.025598 2.019963\n4.330549 15.478292 3.926019\n-0.042777 -0.031015 17.940112\nSi H C\n26 156 52\ndirect\n0.751911 0.612744 0.729369 Si\n0.248089 0.387256 0.270631 Si\n0.786662 0.707393 0.802509 Si\n0.213338 0.292607 0.197491 Si\n0.720168 0.852352 0.731728 Si\n0.279832 0.147648 0.268272 Si\n0.610325 0.839006 0.631894 Si\n0.389675 0.160994 0.368106 Si\n0.556646 0.703789 0.669881 Si\n0.443354 0.296211 0.330119 Si\n0.715651 0.474408 0.797518 Si\n0.284349 0.525592 0.202482 Si\n0.894551 0.340684 0.812402 Si\n0.105449 0.659316 0.187598 Si\n0.096200 0.351133 0.847884 Si\n0.903800 0.648867 0.152116 Si\n0.814334 0.237118 0.914516 Si\n0.185666 0.762882 0.085484 Si\n0.952744 0.279552 0.698816 Si\n0.047256 0.720448 0.301184 Si\n0.911115 0.908687 0.675055 Si\n0.088885 0.091313 0.324945 Si\n0.573276 0.950880 0.810579 Si\n0.426724 0.049120 0.189421 Si\n0.497081 0.666373 0.562348 Si\n0.502919 0.333627 0.437652 Si\n0.930868 0.660533 0.627219 H\n0.069132 0.339467 0.372781 H\n0.994031 0.552503 0.674430 H\n0.005969 0.447497 0.325570 H\n0.884655 0.575705 0.602648 H\n0.115345 0.424295 0.397352 H\n0.694079 0.745944 0.933255 H\n0.305921 0.254056 0.066745 H\n0.574418 0.709027 0.900426 H\n0.425582 0.290973 0.099574 H\n0.721931 0.634069 0.936152 H\n0.278069 0.365931 0.063848 H\n0.999582 0.615578 0.857348 H\n0.000418 0.384422 0.142652 H\n0.044085 0.677462 0.766009 H\n0.955915 0.322538 0.233991 H\n0.985626 0.726741 0.848630 H\n0.014374 0.273259 0.151370 H\n0.767187 0.896938 0.519950 H\n0.232813 0.103062 0.480050 H\n0.816626 0.782119 0.539078 H\n0.183374 0.217881 0.460922 H\n0.672557 0.839417 0.490664 H\n0.327443 0.160583 0.509336 H\n0.409469 0.925902 0.563843 H\n0.590531 0.074098 0.436157 H\n0.373430 0.937109 0.662579 H\n0.626570 0.062891 0.337421 H\n0.481976 0.993726 0.596417 H\n0.518024 0.006274 0.403583 H\n0.564180 0.440556 0.920871 H\n0.435820 0.559444 0.079129 H\n0.689395 0.484639 0.938846 H\n0.310605 0.515361 0.061154 H\n0.546684 0.553078 0.893394 H\n0.453316 0.446922 0.106606 H\n0.493178 0.505033 0.748056 H\n0.506822 0.494967 0.251944 H\n0.626319 0.449961 0.684520 H\n0.373681 0.550039 0.315480 H\n0.565405 0.392176 0.774692 H\n0.434595 0.607824 0.225308 H\n0.972343 0.482671 0.904801 H\n0.027657 0.517329 0.095199 H\n0.012431 0.390797 0.979183 H\n0.987569 0.609203 0.020817 H\n0.142135 0.440335 0.927733 H\n0.857865 0.559665 0.072267 H\n0.296528 0.403552 0.783824 H\n0.703472 0.596448 0.216176 H\n0.246241 0.355729 0.719182 H\n0.753759 0.644271 0.280818 H\n0.155043 0.461681 0.733398 H\n0.844957 0.538319 0.266602 H\n0.305342 0.252224 0.898158 H\n0.694658 0.747776 0.101842 H\n0.161006 0.218060 0.949941 H\n0.838994 0.781940 0.050059 H\n0.227749 0.195065 0.855688 H\n0.772251 0.804935 0.144312 H\n0.916611 0.254855 0.023698 H\n0.083389 0.745145 0.976302 H\n0.746878 0.321912 0.022025 H\n0.253122 0.678088 0.977975 H\n0.777060 0.209166 0.058402 H\n0.222940 0.790834 0.941598 H\n0.884553 0.079779 0.962112 H\n0.115447 0.920221 0.037888 H\n0.925606 0.100924 0.859936 H\n0.074394 0.899076 0.140064 H\n0.031815 0.115311 0.919837 H\n0.968185 0.884689 0.080163 H\n0.559907 0.296062 0.916667 H\n0.440093 0.703938 0.083333 H\n0.627430 0.220977 0.853038 H\n0.372570 0.779023 0.146962 H\n0.607372 0.183968 0.954966 H\n0.392628 0.816032 0.045034 H\n0.207652 0.216847 0.691205 H\n0.792348 0.783153 0.308795 H\n0.121512 0.143858 0.754552 H\n0.878488 0.856142 0.245448 H\n0.129854 0.156690 0.652676 H\n0.870146 0.843310 0.347324 H\n0.841223 0.210271 0.631473 H\n0.158777 0.789729 0.368527 H\n0.813257 0.172244 0.732908 H\n0.186743 0.827756 0.267092 H\n0.714923 0.275179 0.690933 H\n0.285077 0.724821 0.309067 H\n0.875342 0.412461 0.600126 H\n0.124658 0.587539 0.399874 H\n0.051375 0.392717 0.606499 H\n0.948625 0.607283 0.393501 H\n0.996931 0.329565 0.557271 H\n0.003069 0.670435 0.442729 H\n0.078297 0.959977 0.719329 H\n0.921703 0.040023 0.280671 H\n0.920269 0.985344 0.779434 H\n0.079731 0.014656 0.220566 H\n0.028819 0.878517 0.793423 H\n0.971181 0.121483 0.206577 H\n0.950249 0.036957 0.579886 H\n0.049751 0.963043 0.420114 H\n0.826963 0.999792 0.551563 H\n0.173037 0.000208 0.448437 H\n0.779322 0.061545 0.625913 H\n0.220678 0.938455 0.374087 H\n0.084847 0.768401 0.659127 H\n0.915153 0.231599 0.340873 H\n0.023035 0.823342 0.569708 H\n0.976965 0.176658 0.430292 H\n0.141761 0.858473 0.604830 H\n0.858239 0.141527 0.395170 H\n0.470765 0.107928 0.793821 H\n0.529235 0.892072 0.206179 H\n0.630723 0.087497 0.734855 H\n0.369277 0.912503 0.265145 H\n0.485652 0.074884 0.704413 H\n0.514348 0.925116 0.295587 H\n0.588399 0.004003 0.925543 H\n0.411601 0.995997 0.074457 H\n0.652374 0.890105 0.941700 H\n0.347626 0.109895 0.058300 H\n0.755561 0.956014 0.883552 H\n0.244439 0.043986 0.116448 H\n0.344348 0.933202 0.801438 H\n0.655652 0.066798 0.198562 H\n0.411738 0.865108 0.885672 H\n0.588262 0.134892 0.114327 H\n0.340383 0.977439 0.883296 H\n0.659617 0.022561 0.116704 H\n0.313910 0.767342 0.725954 H\n0.686090 0.232658 0.274046 H\n0.372596 0.656635 0.768309 H\n0.627404 0.343365 0.231691 H\n0.425575 0.736004 0.797502 H\n0.574425 0.263996 0.202498 H\n0.313381 0.613623 0.538519 H\n0.686619 0.386377 0.461481 H\n0.394043 0.540928 0.616484 H\n0.605957 0.459072 0.383516 H\n0.272601 0.639110 0.632249 H\n0.727399 0.360890 0.367751 H\n0.412460 0.742750 0.437954 H\n0.587540 0.257250 0.562046 H\n0.333010 0.805918 0.509798 H\n0.666990 0.194082 0.490202 H\n0.502912 0.803957 0.465749 H\n0.497088 0.196043 0.534251 H\n0.732428 0.627419 0.489716 H\n0.267572 0.372581 0.510284 H\n0.689759 0.533906 0.547659 H\n0.310241 0.466094 0.452341 H\n0.620163 0.582473 0.459587 H\n0.379837 0.417527 0.540413 H\n0.904952 0.599045 0.650586 C\n0.095048 0.400955 0.349414 C\n0.683449 0.698751 0.902312 C\n0.316551 0.301249 0.097688 C\n0.971895 0.678961 0.819526 C\n0.028105 0.321039 0.180474 C\n0.728893 0.839230 0.536702 C\n0.271107 0.160770 0.463298 C\n0.453125 0.932626 0.612538 C\n0.546875 0.067374 0.387462 C\n0.620878 0.489398 0.897362 C\n0.379122 0.510602 0.102638 C\n0.588634 0.453355 0.745620 C\n0.411366 0.546645 0.254380 C\n0.050752 0.422950 0.921999 C\n0.949248 0.577050 0.078001 C\n0.207880 0.397449 0.762616 C\n0.792120 0.602551 0.237384 C\n0.207052 0.243500 0.892167 C\n0.792948 0.756500 0.107833 C\n0.813753 0.258358 0.013769 C\n0.186247 0.741642 0.986231 C\n0.925635 0.123075 0.913079 C\n0.074365 0.876925 0.086921 C\n0.635257 0.234991 0.908709 C\n0.364743 0.765009 0.091291 C\n0.118642 0.191137 0.700156 C\n0.881358 0.808863 0.299844 C\n0.816972 0.229851 0.688186 C\n0.183028 0.770149 0.311814 C\n0.970976 0.361797 0.607418 C\n0.029024 0.638203 0.392582 C\n0.991073 0.935280 0.749537 C\n0.008927 0.064720 0.250463 C\n0.860868 0.011386 0.601521 C\n0.139132 0.988614 0.398479 C\n0.052772 0.831949 0.622378 C\n0.947228 0.168051 0.377622 C\n0.537788 0.065789 0.754753 C\n0.462212 0.934211 0.245247 C\n0.651078 0.949341 0.898349 C\n0.348922 0.050659 0.101651 C\n0.401472 0.928978 0.848442 C\n0.598528 0.071022 0.151558 C\n0.402000 0.717331 0.747850 C\n0.598000 0.282669 0.252150 C\n0.356387 0.609400 0.591241 C\n0.643613 0.390600 0.408759 C\n0.430380 0.764673 0.487532 C\n0.569620 0.235327 0.512468 C\n0.649354 0.595965 0.510269 C\n0.350646 0.404035 0.489731 C\n",
"nsites": 234,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.8864346701783447,
"density_atomic": 0.08261454607297472,
"volume": 2832.430983682996,
"volume_molar": 7.289443622531738,
"formula_full": "Si26 H156 C52",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -1193.72662967,
"energy_per_atom": -5.101395853290598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.72662967,
"band_gap": 3.5587,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.259000Z",
"spacegroup": 2
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
"energy_per_atom": -5.48473285263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.4990904,
"band_gap": 4.9927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
"id": "mp-680374",
"created_at": "2022-09-04T14:40:41.621572Z",
"structure_string": "K24 Al24 Si24 O96\n1.0\n9.150018 -15.848296 0.000000\n9.150018 15.848296 0.000000\n0.000000 0.000000 8.552557\nK Al Si O\n24 24 24 96\ndirect\n0.472833 0.477498 0.991754 K\n0.000000 0.000000 0.486313 K\n0.667512 0.862680 0.995590 K\n0.332488 0.137320 0.495590 K\n0.146001 0.333503 0.494579 K\n0.862680 0.195169 0.495590 K\n0.666667 0.333333 0.505163 K\n0.527167 0.522502 0.491754 K\n0.333333 0.666667 0.005163 K\n0.195169 0.332488 0.995590 K\n0.853999 0.666497 0.994579 K\n0.333333 0.666667 0.504695 K\n0.000000 0.000000 0.986313 K\n0.995335 0.472833 0.491754 K\n0.137320 0.804831 0.995590 K\n0.804831 0.667512 0.495590 K\n0.522502 0.995335 0.991754 K\n0.004665 0.527167 0.991754 K\n0.187502 0.853999 0.494579 K\n0.477498 0.004665 0.491754 K\n0.666497 0.812498 0.494579 K\n0.666667 0.333333 0.004695 K\n0.812498 0.146001 0.994579 K\n0.333503 0.187502 0.994579 K\n0.491537 0.836124 0.296009 Al\n0.323877 0.825294 0.795974 Al\n0.007888 0.169781 0.811293 Al\n0.163876 0.655413 0.296009 Al\n0.999802 0.331737 0.183852 Al\n0.169781 0.161892 0.311293 Al\n0.161892 0.992112 0.811293 Al\n0.000198 0.668263 0.683852 Al\n0.668065 0.999802 0.683852 Al\n0.344587 0.508463 0.296009 Al\n0.830219 0.838108 0.811293 Al\n0.498583 0.323877 0.295974 Al\n0.331737 0.331935 0.683852 Al\n0.992112 0.830219 0.311293 Al\n0.668263 0.668065 0.183852 Al\n0.676123 0.174706 0.295974 Al\n0.825294 0.501417 0.295974 Al\n0.836124 0.344587 0.796009 Al\n0.331935 0.000198 0.183852 Al\n0.838108 0.007888 0.311293 Al\n0.501417 0.676123 0.795974 Al\n0.508463 0.163876 0.796009 Al\n0.174706 0.498583 0.795974 Al\n0.655413 0.491537 0.796009 Al\n0.334398 0.334872 0.293686 Si\n0.322291 0.826342 0.177961 Si\n0.505778 0.163670 0.177996 Si\n0.826342 0.504051 0.677961 Si\n0.991288 0.831807 0.694378 Si\n0.831807 0.840519 0.194378 Si\n0.173658 0.495949 0.177961 Si\n0.657891 0.494222 0.177996 Si\n0.665602 0.665128 0.793686 Si\n0.168193 0.159481 0.694378 Si\n0.840519 0.008712 0.694378 Si\n0.504051 0.677709 0.177961 Si\n0.000474 0.665602 0.293686 Si\n0.334872 0.000474 0.793686 Si\n0.999526 0.334398 0.793686 Si\n0.836330 0.342109 0.177996 Si\n0.494222 0.836330 0.677996 Si\n0.008712 0.168193 0.194378 Si\n0.342109 0.505778 0.677996 Si\n0.495949 0.322291 0.677961 Si\n0.665128 0.999526 0.293686 Si\n0.163670 0.657891 0.677996 Si\n0.677709 0.173658 0.677961 Si\n0.159481 0.991288 0.194378 Si\n0.037527 0.184122 0.010163 O\n0.093357 0.687838 0.224947 O\n0.359152 0.929972 0.733170 O\n0.976190 0.735088 0.225042 O\n0.931147 0.867236 0.217541 O\n0.330132 0.334999 0.481951 O\n0.241197 0.474795 0.684958 O\n0.395727 0.595198 0.772944 O\n0.433049 0.074361 0.256659 O\n0.815878 0.853405 0.010163 O\n0.404802 0.800529 0.772944 O\n0.736618 0.467354 0.771604 O\n0.184122 0.146595 0.510163 O\n0.735088 0.758898 0.725042 O\n0.604273 0.404802 0.272944 O\n0.995133 0.330132 0.981951 O\n0.669868 0.665001 0.981951 O\n0.190263 0.483415 0.993893 O\n0.132764 0.063911 0.217541 O\n0.897962 0.595038 0.752723 O\n0.971624 0.229504 0.251137 O\n0.063911 0.931147 0.717541 O\n0.850798 0.373144 0.995090 O\n0.867236 0.936089 0.717541 O\n0.766402 0.241197 0.184958 O\n0.229504 0.257880 0.751137 O\n0.269264 0.736618 0.271604 O\n0.257880 0.028376 0.251137 O\n0.074361 0.641312 0.756659 O\n0.429180 0.359152 0.233170 O\n0.146595 0.962473 0.010163 O\n0.962473 0.815878 0.510163 O\n0.358688 0.433049 0.756659 O\n0.929972 0.570820 0.233170 O\n0.467354 0.730736 0.271604 O\n0.595038 0.697076 0.252723 O\n0.241102 0.976190 0.725042 O\n0.525205 0.766402 0.684958 O\n0.474795 0.233598 0.184958 O\n0.404962 0.302924 0.752723 O\n0.264912 0.241102 0.225042 O\n0.302924 0.897962 0.252723 O\n0.312162 0.405519 0.224947 O\n0.906643 0.312162 0.724947 O\n0.570820 0.640848 0.733170 O\n0.068853 0.132764 0.717541 O\n0.199471 0.604273 0.772944 O\n0.373144 0.522346 0.495090 O\n0.099530 0.907598 0.299994 O\n0.140616 0.564096 0.189123 O\n0.092402 0.191932 0.299994 O\n0.730736 0.263382 0.771604 O\n0.522346 0.149202 0.995090 O\n0.023810 0.264912 0.725042 O\n0.800529 0.395727 0.272944 O\n0.925639 0.358688 0.256659 O\n0.070028 0.429180 0.733170 O\n0.758898 0.023810 0.225042 O\n0.293152 0.809737 0.993893 O\n0.483415 0.293152 0.493893 O\n0.477654 0.850798 0.495090 O\n0.936089 0.068853 0.217541 O\n0.859384 0.435904 0.689123 O\n0.004867 0.669868 0.481951 O\n0.516585 0.706848 0.993893 O\n0.576520 0.140616 0.689123 O\n0.149202 0.626856 0.495090 O\n0.102038 0.404962 0.252723 O\n0.706848 0.190263 0.493893 O\n0.435904 0.576520 0.189123 O\n0.665001 0.995133 0.481951 O\n0.900470 0.092402 0.799994 O\n0.809737 0.516585 0.493893 O\n0.687838 0.594481 0.724947 O\n0.853405 0.037527 0.510163 O\n0.191932 0.099530 0.799994 O\n0.697076 0.102038 0.752723 O\n0.334999 0.004867 0.981951 O\n0.028376 0.770496 0.751137 O\n0.758803 0.525205 0.184958 O\n0.641312 0.566951 0.256659 O\n0.907598 0.808068 0.799994 O\n0.423480 0.859384 0.189123 O\n0.742120 0.971624 0.751137 O\n0.564096 0.423480 0.689123 O\n0.233598 0.758803 0.684958 O\n0.770496 0.742120 0.251137 O\n0.566951 0.925639 0.756659 O\n0.808068 0.900470 0.299994 O\n0.594481 0.906643 0.224947 O\n0.595198 0.199471 0.272944 O\n0.626856 0.477654 0.995090 O\n0.532646 0.269264 0.771604 O\n0.263382 0.532646 0.271604 O\n0.405519 0.093357 0.724947 O\n0.640848 0.070028 0.233170 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.5411749714201295,
"density_atomic": 0.06772964298779566,
"volume": 2480.4501041039334,
"volume_molar": 8.891440282780085,
"formula_full": "K24 Al24 Si24 O96",
"formula_reduced": "KAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -1257.51647994,
"energy_per_atom": -7.4852171425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.56447994,
"band_gap": 4.6996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.950000Z",
"spacegroup": 173
}
]
}