HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4618",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4616",
"results": [
{
"id": "jvasp-24258",
"created_at": "2022-09-04T14:37:47.649659Z",
"updated_at": "2022-09-04T14:37:47.649671Z",
"structure_string": "Zn4 Si6 Pb8 S2 O30\n1.0\n0.000000 11.366614 -0.008199\n5.265544 0.000000 0.000000\n0.000000 -3.899575 -12.071694\nZn Si Pb S O\n4 6 8 2 30\ndirect\n0.641320 0.016177 0.612717 Zn\n0.917615 0.995900 0.355543 Zn\n0.082384 0.495901 0.644456 Zn\n0.358679 0.516177 0.387283 Zn\n0.362297 0.441068 0.816547 Si\n0.923043 0.983831 0.624184 Si\n0.076956 0.483831 0.375816 Si\n0.637702 0.941067 0.183453 Si\n0.486553 0.015190 0.346946 Si\n0.513446 0.515189 0.653053 Si\n0.814782 0.488078 0.127928 Pb\n0.849447 0.492581 0.783457 Pb\n0.545775 0.954405 0.884581 Pb\n0.150552 0.992581 0.216543 Pb\n0.454224 0.454406 0.115419 Pb\n0.267467 0.087514 0.565709 Pb\n0.732532 0.587514 0.434290 Pb\n0.185217 0.988078 0.872071 Pb\n0.145510 0.508877 0.031012 S\n0.854489 0.008877 0.968988 S\n0.397061 0.419377 0.547048 O\n0.055514 0.839840 0.687166 O\n0.103712 0.512687 0.907081 O\n0.476676 0.323905 0.334111 O\n0.596555 0.768458 0.070215 O\n0.235542 0.724675 0.069179 O\n0.403444 0.268458 0.929785 O\n0.523323 0.823905 0.665889 O\n0.214894 0.267885 0.069965 O\n0.896287 0.012687 0.092919 O\n0.957298 0.035268 0.922919 O\n0.064433 0.793170 0.356889 O\n0.356605 0.881872 0.350694 O\n0.481069 0.404801 0.765236 O\n0.602938 0.919376 0.452952 O\n0.935566 0.293170 0.643111 O\n0.654965 0.241589 0.164046 O\n0.239572 0.308309 0.727855 O\n0.643394 0.381873 0.649305 O\n0.117641 0.403016 0.507655 O\n0.518930 0.904800 0.234764 O\n0.764457 0.224675 0.930821 O\n0.811435 0.875814 0.670723 O\n0.760427 0.808309 0.272145 O\n0.345034 0.741588 0.835953 O\n0.944486 0.339841 0.312834 O\n0.188564 0.375815 0.329277 O\n0.785105 0.767885 0.930034 O\n0.042701 0.535268 0.077081 O\n0.882358 0.903015 0.492344 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Zn",
"Si",
"Pb",
"S",
"O"
],
"chemical_system": "O-Pb-S-Si-Zn",
"density": 6.047394290140247,
"density_atomic": 0.0691872778597164,
"volume": 722.6762137018834,
"volume_molar": 8.704115765633166,
"formula_full": "Zn4 Si6 Pb8 S2 O30",
"formula_reduced": "Zn2Si3Pb4SO15",
"formula_anonymous": "AB2C3D4E15",
"energy_above_hull": 2.2334056952,
"spacegroup": 4
},
{
"id": "jvasp-88413",
"created_at": "2022-09-04T14:36:13.206257Z",
"updated_at": "2022-09-04T14:36:13.206278Z",
"structure_string": "Na1 Al6 Fe3 Si6 B3 O30 F1\n1.0\n8.658763 -0.001096 -3.824421\n-5.869706 6.365589 -3.824421\n-0.000481 -0.001096 9.465748\nNa Al Fe Si B O F\n1 6 3 6 3 30 1\ndirect\n0.237256 0.237256 0.237257 Na\n0.894931 0.558935 0.342442 Al\n0.894931 0.342442 0.558935 Al\n0.342442 0.894932 0.558936 Al\n0.558935 0.342442 0.894932 Al\n0.342442 0.558935 0.894932 Al\n0.558935 0.894932 0.342443 Al\n0.562885 0.562885 0.758918 Fe\n0.562885 0.758918 0.562885 Fe\n0.758917 0.562885 0.562885 Fe\n0.998028 0.191321 0.808710 Si\n0.191321 0.998028 0.808710 Si\n0.808709 0.191321 0.998028 Si\n0.998028 0.808710 0.191321 Si\n0.191321 0.808710 0.998029 Si\n0.808709 0.998028 0.191322 Si\n0.562215 0.562215 0.232342 B\n0.562215 0.232341 0.562215 B\n0.232341 0.562215 0.562215 B\n0.764987 0.964067 0.586704 O\n0.642449 0.164008 0.493712 O\n0.164008 0.493712 0.642450 O\n0.493712 0.642449 0.164008 O\n0.493712 0.164008 0.642449 O\n0.164008 0.642449 0.493713 O\n0.642449 0.493712 0.164008 O\n0.361342 0.786159 0.069260 O\n0.786159 0.069259 0.361343 O\n0.069259 0.361342 0.786159 O\n0.069259 0.786159 0.361343 O\n0.786159 0.361342 0.069259 O\n0.361342 0.069259 0.786159 O\n0.586703 0.764987 0.964068 O\n0.391391 0.775783 0.391392 O\n0.998336 0.998337 0.264837 O\n0.998336 0.264836 0.998337 O\n0.264836 0.998337 0.998337 O\n0.174990 0.884951 0.174990 O\n0.884950 0.174990 0.174990 O\n0.174990 0.174990 0.884951 O\n0.391391 0.391391 0.775783 O\n0.964067 0.586704 0.764987 O\n0.775782 0.391391 0.391392 O\n0.554412 0.374087 0.554413 O\n0.374087 0.554413 0.554413 O\n0.554412 0.554413 0.374087 O\n0.586703 0.964067 0.764988 O\n0.764987 0.586704 0.964068 O\n0.964067 0.764987 0.586704 O\n0.774298 0.774298 0.774299 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Na",
"Al",
"Fe",
"Si",
"B",
"O",
"F"
],
"chemical_system": "Al-B-F-Fe-Na-O-Si",
"density": 3.350171969767801,
"density_atomic": 0.09585875017674672,
"volume": 521.6007918714647,
"volume_molar": 6.282306778354849,
"formula_full": "Na1 Al6 Fe3 Si6 B3 O30 F1",
"formula_reduced": "NaAl6Fe3Si6B3O30F",
"formula_anonymous": "ABC3D3E6F6G30",
"energy_above_hull": 3.18316373865,
"spacegroup": 160
},
{
"id": "jvasp-104033",
"created_at": "2022-09-04T14:36:38.800231Z",
"updated_at": "2022-09-04T14:36:38.800254Z",
"structure_string": "H24 C20 O6\n1.0\n7.433632 0.000000 -2.878943\n0.000000 5.193980 0.000000\n0.210151 0.000000 10.766756\nH C O\n24 20 6\ndirect\n0.143107 0.837875 0.286749 H\n0.489280 0.201955 0.653815 H\n0.510719 0.701955 0.346186 H\n0.606918 0.340708 0.807650 H\n0.393081 0.840708 0.192351 H\n0.371635 0.703084 0.750866 H\n0.628365 0.203084 0.249135 H\n0.140500 0.061500 0.674025 H\n0.029626 0.835507 0.831666 H\n0.970374 0.335507 0.168334 H\n0.099356 0.002461 0.060793 H\n0.900643 0.502461 0.939208 H\n0.859499 0.561500 0.325976 H\n0.709504 0.894868 0.867671 H\n0.290496 0.394868 0.132330 H\n0.269017 0.807536 0.456357 H\n0.730982 0.307536 0.543644 H\n0.905762 0.053557 0.408611 H\n0.094238 0.553557 0.591390 H\n0.856893 0.337875 0.713251 H\n0.827587 0.763015 0.532274 H\n0.597876 0.120725 0.027027 H\n0.402124 0.620725 0.972974 H\n0.172413 0.263015 0.467726 H\n0.176129 0.132847 0.775100 C\n0.778618 0.448324 0.625262 C\n0.221381 0.948324 0.374738 C\n0.617240 0.564780 0.646841 C\n0.382760 0.064780 0.353159 C\n0.515523 0.386713 0.707212 C\n0.484476 0.886713 0.292789 C\n0.344327 0.502207 0.716519 C\n0.655672 0.002207 0.283482 C\n0.823871 0.632847 0.224900 C\n0.720433 0.856024 0.186754 C\n0.887599 0.506068 0.135662 C\n0.153103 0.099730 0.992893 C\n0.846896 0.599730 0.007107 C\n0.258967 0.319715 0.032382 C\n0.741032 0.819715 0.967618 C\n0.321673 0.446887 0.942873 C\n0.678326 0.946887 0.057127 C\n0.279566 0.356024 0.813246 C\n0.112401 0.006068 0.864339 C\n0.787477 0.003239 0.414816 O\n0.423722 0.291449 0.380546 O\n0.576278 0.791449 0.619455 O\n0.105293 0.135930 0.398859 O\n0.894706 0.635930 0.601142 O\n0.212523 0.503239 0.585184 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.4288223708729912,
"density_atomic": 0.11937495173996807,
"volume": 418.84833686813914,
"volume_molar": 5.044727283423663,
"formula_full": "H24 C20 O6",
"formula_reduced": "H12C10O3",
"formula_anonymous": "A3B10C12",
"energy_above_hull": 5.01992442,
"spacegroup": 4
},
{
"id": "jvasp-104138",
"created_at": "2022-09-04T14:36:32.926348Z",
"updated_at": "2022-09-04T14:36:32.926381Z",
"structure_string": "H20 C28 O2\n1.0\n5.800296 -0.017765 -1.532290\n-3.200717 6.410135 -0.452043\n0.051199 -0.183795 11.939579\nH C O\n20 28 2\ndirect\n0.693264 0.545686 0.766372 H\n0.302667 0.720294 0.165827 H\n0.302660 0.220291 0.665825 H\n0.550933 0.967797 0.912420 H\n0.829186 0.152940 0.786354 H\n0.829186 0.652937 0.286351 H\n0.083123 0.905042 0.039572 H\n0.083118 0.405042 0.539571 H\n0.680765 0.583147 0.931845 H\n0.680760 0.083145 0.431845 H\n0.550937 0.467798 0.412421 H\n0.793773 0.327502 0.185722 H\n0.089144 0.488891 0.912466 H\n0.089137 0.988885 0.412466 H\n0.100473 0.384309 0.039702 H\n0.100469 0.884304 0.539702 H\n0.578266 0.289725 0.020239 H\n0.578265 0.789726 0.520241 H\n0.693273 0.045687 0.266373 H\n0.793766 0.827504 0.685725 H\n0.170967 0.373780 0.291516 C\n0.170961 0.873780 0.791516 C\n0.462412 0.125725 0.541693 C\n0.462417 0.625728 0.041694 C\n0.694954 0.444571 0.694411 C\n0.694961 0.944573 0.194412 C\n0.472429 0.759440 0.136956 C\n0.408355 0.190686 0.945234 C\n0.472422 0.259438 0.636955 C\n0.392802 0.508947 0.385875 C\n0.392799 0.008946 0.885875 C\n0.207572 0.247338 0.910437 C\n0.408355 0.690686 0.445234 C\n0.207571 0.747336 0.410437 C\n0.910465 0.363982 0.566159 C\n0.918214 0.499236 0.660520 C\n0.968525 0.928547 0.757678 C\n0.968530 0.428546 0.257676 C\n0.684957 0.682265 0.006851 C\n0.684952 0.182264 0.506851 C\n0.988623 0.113703 0.815183 C\n0.988625 0.613702 0.315181 C\n0.910471 0.863983 0.066159 C\n0.207791 0.436566 0.976078 C\n0.207786 0.936562 0.476077 C\n0.167421 0.186494 0.225999 C\n0.167414 0.686494 0.725999 C\n0.918222 0.999237 0.160521 C\n0.374524 0.686471 0.725975 O\n0.374532 0.186472 0.225976 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.4581886564203395,
"density_atomic": 0.11302940641379838,
"volume": 442.36275838653,
"volume_molar": 5.327941595971108,
"formula_full": "H20 C28 O2",
"formula_reduced": "H10C14O",
"formula_anonymous": "AB10C14",
"energy_above_hull": 5.752404940000001,
"spacegroup": 5
},
{
"id": "jvasp-96950",
"created_at": "2022-09-04T14:36:33.477992Z",
"updated_at": "2022-09-04T14:36:33.478020Z",
"structure_string": "Na4 Mg2 H16 S4 O24\n1.0\n5.347444 0.000000 -0.998922\n0.000000 8.213124 0.000000\n0.077725 0.000000 11.101415\nNa Mg H S O\n4 2 16 4 24\ndirect\n0.878855 0.577910 0.136305 Na\n0.878855 0.922089 0.636305 Na\n0.121145 0.077910 0.363695 Na\n0.121145 0.422089 0.863695 Na\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.783819 0.359269 0.659936 H\n0.235957 0.719400 0.011070 H\n0.333547 0.701175 0.638240 H\n0.333547 0.798825 0.138241 H\n0.666454 0.201175 0.861759 H\n0.767596 0.946497 0.183464 H\n0.235958 0.780600 0.511069 H\n0.666453 0.298825 0.361759 H\n0.232404 0.446497 0.316536 H\n0.216182 0.859268 0.840063 H\n0.216182 0.640731 0.340064 H\n0.764043 0.280600 0.988930 H\n0.783818 0.140731 0.159936 H\n0.764042 0.219400 0.488930 H\n0.767596 0.553503 0.683464 H\n0.232404 0.053503 0.816536 H\n0.382086 0.291743 0.136255 S\n0.617914 0.708257 0.863745 S\n0.617913 0.791742 0.363745 S\n0.382087 0.208257 0.636255 S\n0.684008 0.863217 0.929456 O\n0.684008 0.636782 0.429456 O\n0.315992 0.363217 0.570543 O\n0.179884 0.713066 0.575287 O\n0.179883 0.786933 0.075287 O\n0.639422 0.726546 0.731277 O\n0.820116 0.286934 0.424712 O\n0.878880 0.463788 0.664311 O\n0.315992 0.136782 0.070544 O\n0.778243 0.925249 0.419505 O\n0.221757 0.425249 0.080494 O\n0.121121 0.963787 0.835689 O\n0.360578 0.273453 0.268723 O\n0.650746 0.171571 0.632162 O\n0.650746 0.328429 0.132162 O\n0.360578 0.226546 0.768723 O\n0.639422 0.773453 0.231277 O\n0.878880 0.036212 0.164311 O\n0.221757 0.074751 0.580494 O\n0.121120 0.536212 0.335689 O\n0.349254 0.828429 0.367838 O\n0.778243 0.574750 0.919505 O\n0.349255 0.671570 0.867838 O\n0.820117 0.213066 0.924712 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-Na-O-S",
"density": 2.2752901221288884,
"density_atomic": 0.10241637678858442,
"volume": 488.20317187371074,
"volume_molar": 5.880056441003919,
"formula_full": "Na4 Mg2 H16 S4 O24",
"formula_reduced": "Na2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy_above_hull": 2.546592362,
"spacegroup": 14
},
{
"id": "jvasp-25249",
"created_at": "2022-09-04T14:38:29.013952Z",
"updated_at": "2022-09-04T14:38:29.013976Z",
"structure_string": "B50\n1.0\n5.068500 0.000000 0.000000\n-0.000000 8.635116 0.000000\n-0.000000 -0.000000 8.635116\nB\n50\ndirect\n0.367228 0.880087 0.380087 B\n0.834439 0.495865 0.995865 B\n0.657428 0.522670 0.168320 B\n0.132772 0.619914 0.380087 B\n0.845840 0.332157 0.421653 B\n0.157428 0.477331 0.668320 B\n0.342572 0.477331 0.831680 B\n0.157428 0.022669 0.831680 B\n0.657428 0.668320 0.022669 B\n0.845840 0.167844 0.078347 B\n0.157428 0.168320 0.977331 B\n0.845840 0.578347 0.667844 B\n0.654160 0.332157 0.078347 B\n0.632772 0.380087 0.880087 B\n0.345840 0.667844 0.921653 B\n0.157428 0.331680 0.522670 B\n0.657428 0.977331 0.331680 B\n0.654160 0.921653 0.667844 B\n0.250000 0.250000 0.750000 B\n0.845840 0.921653 0.832157 B\n0.165561 0.504136 0.004135 B\n0.632772 0.119914 0.619914 B\n0.867228 0.380087 0.619914 B\n0.842572 0.668320 0.477331 B\n0.334439 0.995865 0.004135 B\n0.665561 0.495865 0.504136 B\n0.154160 0.078347 0.167844 B\n0.342572 0.331680 0.977331 B\n0.342572 0.022669 0.668320 B\n0.842572 0.977331 0.168320 B\n0.834439 0.004135 0.504136 B\n0.842572 0.831680 0.022669 B\n0.657428 0.831680 0.477331 B\n0.867228 0.119914 0.880087 B\n0.750000 0.750000 0.250000 B\n0.345840 0.832157 0.578347 B\n0.154160 0.832157 0.921653 B\n0.345840 0.421653 0.167844 B\n0.367228 0.619914 0.119914 B\n0.132772 0.880087 0.119914 B\n0.154160 0.667844 0.578347 B\n0.654160 0.167844 0.421653 B\n0.665561 0.004135 0.995865 B\n0.654160 0.578347 0.832157 B\n0.345840 0.078347 0.332157 B\n0.165561 0.995865 0.495865 B\n0.154160 0.421653 0.332157 B\n0.334439 0.504136 0.495865 B\n0.342572 0.168320 0.522670 B\n0.842572 0.522670 0.331680 B\n",
"nsites": 50,
"nelements": 1,
"elements": [
"B"
],
"chemical_system": "B",
"density": 2.3750303635306627,
"density_atomic": 0.13229828104151653,
"volume": 377.9338598081218,
"volume_molar": 4.551941803469232,
"formula_full": "B50",
"formula_reduced": "B",
"formula_anonymous": "A",
"energy_above_hull": 0.2193725833333335,
"spacegroup": 134
},
{
"id": "jvasp-26739",
"created_at": "2022-09-04T14:38:29.199095Z",
"updated_at": "2022-09-04T14:38:29.199111Z",
"structure_string": "Hg6 As16 S16 Br12\n1.0\n0.000000 9.272473 -0.245736\n11.687104 0.000000 0.000000\n0.000000 -3.786271 -12.821129\nHg As S Br\n6 16 16 12\ndirect\n0.249441 0.792011 0.310329 Hg\n0.750559 0.292011 0.189671 Hg\n0.249441 0.707989 0.810329 Hg\n0.750559 0.207989 0.689671 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.639218 0.645069 0.310024 As\n0.647020 0.576534 0.926362 As\n0.352980 0.423466 0.073638 As\n0.602947 0.866384 -0.000802 As\n0.397053 0.133615 0.000802 As\n0.602947 0.633615 0.499198 As\n0.352980 0.076534 0.573638 As\n0.904779 0.819576 0.488086 As\n0.360782 0.145069 0.189976 As\n0.904779 0.680423 0.988086 As\n0.639218 0.854931 0.810024 As\n0.095221 0.319577 0.011914 As\n0.397053 0.366385 0.500802 As\n0.095221 0.180423 0.511914 As\n0.647020 0.923465 0.426362 As\n0.360782 0.354931 0.689976 As\n0.884763 0.800944 0.850928 S\n0.884763 0.699055 0.350928 S\n0.510239 0.813357 0.510597 S\n0.163616 0.184314 0.908760 S\n0.510239 0.686643 0.010597 S\n0.489761 0.186643 0.489403 S\n0.115236 0.199056 0.149072 S\n0.836384 0.815686 0.091240 S\n0.441620 0.329311 0.227643 S\n0.115237 0.300944 0.649072 S\n0.163616 0.315686 0.408760 S\n0.558380 0.829310 0.272357 S\n0.489761 0.313357 -0.010597 S\n0.558380 0.670689 0.772357 S\n0.441620 0.170689 0.727644 S\n0.836384 0.684314 0.591240 S\n0.267092 0.917612 0.775746 Br\n0.732908 0.082388 0.224255 Br\n0.237082 0.619243 0.568399 Br\n0.237082 0.880756 0.068399 Br\n0.131610 0.978579 0.335425 Br\n0.868390 0.021421 0.664575 Br\n0.762918 0.119244 0.931601 Br\n0.762918 0.380756 0.431601 Br\n0.131610 0.521421 0.835425 Br\n0.868390 0.478579 0.164575 Br\n0.732908 0.417612 0.724255 Br\n0.267092 0.582388 0.275746 Br\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Hg",
"As",
"S",
"Br"
],
"chemical_system": "As-Br-Hg-S",
"density": 4.59424038184588,
"density_atomic": 0.035707179299235864,
"volume": 1400.2786269110313,
"volume_molar": 16.865349988955508,
"formula_full": "Hg6 As16 S16 Br12",
"formula_reduced": "Hg3As8(S4Br3)2",
"formula_anonymous": "A3B6C8D8",
"energy_above_hull": 1.4288668972,
"spacegroup": 14
},
{
"id": "jvasp-24326",
"created_at": "2022-09-04T14:38:29.567802Z",
"updated_at": "2022-09-04T14:38:29.567826Z",
"structure_string": "Rb2 Mg2 As2 H24 O20\n1.0\n6.210296 0.000000 0.000000\n0.000000 6.973018 0.000000\n0.000000 0.000000 11.515192\nRb Mg As H O\n2 2 2 24 20\ndirect\n0.650597 0.000000 0.730894 Rb\n0.349404 0.500000 0.230894 Rb\n0.613249 0.000000 0.386497 Mg\n0.386752 0.500000 0.886497 Mg\n0.984158 0.500000 0.519901 As\n0.015842 0.000000 0.019901 As\n0.809715 0.677883 0.316977 H\n0.006622 0.384566 0.004727 H\n0.993379 0.884566 0.504727 H\n0.358706 0.760588 0.519382 H\n0.598628 0.321594 0.533160 H\n0.162536 0.000000 0.353636 H\n0.598628 0.678406 0.533160 H\n0.006622 0.615435 0.004727 H\n0.783852 0.203705 0.198778 H\n0.783852 0.796295 0.198778 H\n0.216149 0.296295 0.698778 H\n0.276743 0.000000 0.225914 H\n0.216149 0.703705 0.698778 H\n0.190286 0.177883 0.816977 H\n0.641294 0.260587 0.019382 H\n0.723258 0.500000 0.725914 H\n0.401373 0.821594 0.033160 H\n0.190286 0.822117 0.816977 H\n0.809715 0.322117 0.316977 H\n0.358706 0.239413 0.519382 H\n0.837464 0.500000 0.853636 H\n0.641294 0.739413 0.019382 H\n0.401373 0.178406 0.033160 H\n0.993379 0.115434 0.504727 H\n0.282879 0.722251 0.777623 O\n0.717121 0.222250 0.277623 O\n0.114947 0.704221 0.565710 O\n0.070048 0.500000 0.963577 O\n0.486176 0.707494 0.004047 O\n0.697454 0.500000 0.812600 O\n0.929953 0.000000 0.463577 O\n0.513825 0.207494 0.504047 O\n0.041339 0.000000 0.871745 O\n0.267377 0.000000 0.084506 O\n0.885054 0.204221 0.065710 O\n0.885054 0.795780 0.065710 O\n0.282879 0.277750 0.777623 O\n0.513825 0.792507 0.504047 O\n0.486176 0.292506 0.004047 O\n0.732623 0.500000 0.584506 O\n0.958662 0.500000 0.371745 O\n0.302546 0.000000 0.312601 O\n0.114947 0.295780 0.565710 O\n0.717121 0.777750 0.277623 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mg-O-Rb",
"density": 2.3761825571193995,
"density_atomic": 0.10026878075935881,
"volume": 498.65969867528423,
"volume_molar": 6.005997793523495,
"formula_full": "Rb2 Mg2 As2 H24 O20",
"formula_reduced": "RbMgAs(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy_above_hull": 2.7834998320000004,
"spacegroup": 31
},
{
"id": "jvasp-112250",
"created_at": "2022-09-04T14:38:46.719181Z",
"updated_at": "2022-09-04T14:38:46.719201Z",
"structure_string": "H22 C24 O4\n1.0\n7.595475 0.041078 -2.053679\n-2.346439 6.784693 -3.794886\n-0.110579 0.039840 8.420702\nH C O\n22 24 4\ndirect\n0.288529 0.053259 0.597186 H\n0.400111 0.546265 0.768374 H\n0.599889 0.453735 0.231625 H\n0.249243 0.231494 0.448671 H\n0.750757 0.768506 0.551328 H\n0.169490 0.093358 0.076243 H\n0.365544 0.134335 0.014811 H\n0.634456 0.865665 0.985188 H\n0.247169 0.349488 0.985726 H\n0.752831 0.650511 0.014273 H\n0.437549 0.703799 0.200786 H\n0.830510 0.906641 0.923757 H\n0.074168 0.825267 0.809707 H\n0.925833 0.174733 0.190292 H\n0.888582 0.477036 0.601140 H\n0.111418 0.522964 0.398859 H\n0.785203 0.161001 0.395609 H\n0.214797 0.838999 0.604390 H\n0.655046 0.160410 0.536127 H\n0.344954 0.839589 0.463872 H\n0.711471 0.946740 0.402814 H\n0.562451 0.296201 0.799213 H\n0.788417 0.544930 0.051097 C\n0.211583 0.455070 0.948903 C\n0.677788 0.869499 0.872908 C\n0.322212 0.130501 0.127091 C\n0.584515 0.678499 0.680476 C\n0.444350 0.526190 0.650850 C\n0.639721 0.650922 0.527846 C\n0.360279 0.349078 0.472154 C\n0.555650 0.473810 0.349149 C\n0.316882 0.651422 0.068573 C\n0.415485 0.321501 0.319523 C\n0.683118 0.348577 0.931426 C\n0.061135 0.822503 0.336763 C\n0.733773 0.212125 0.977396 C\n0.112989 0.723168 0.850939 C\n0.887011 0.276831 0.149060 C\n0.008672 0.524243 0.731924 C\n0.991328 0.475757 0.268075 C\n0.054150 0.387254 0.779084 C\n0.945850 0.612746 0.220915 C\n0.938865 0.177497 0.663236 C\n0.763128 0.107006 0.488553 C\n0.236872 0.892994 0.511446 C\n0.266228 0.787875 0.022603 C\n0.017199 0.937416 0.286856 O\n0.624910 0.021817 0.845383 O\n0.375090 0.978183 0.154616 O\n0.982802 0.062584 0.713143 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.4307268440604501,
"density_atomic": 0.11505567952975396,
"volume": 434.572201949142,
"volume_molar": 5.23410994104176,
"formula_full": "H22 C24 O4",
"formula_reduced": "H11(C6O)2",
"formula_anonymous": "A2B11C12",
"energy_above_hull": 5.386483879999999,
"spacegroup": 2
},
{
"id": "jvasp-112047",
"created_at": "2022-09-04T14:38:42.089327Z",
"updated_at": "2022-09-04T14:38:42.089356Z",
"structure_string": "Ca2 H24 C16 O8\n1.0\n4.194802 -0.012818 0.104684\n0.368520 7.945648 0.937100\n0.059072 0.097604 12.175074\nCa H C O\n2 24 16 8\ndirect\n0.924373 0.495091 0.840984 Ca\n0.924373 -0.004908 0.840983 Ca\n0.816470 0.349115 0.463225 H\n0.818057 0.136285 0.521200 H\n0.818046 0.636285 0.521198 H\n0.267464 0.181780 0.602611 H\n0.267457 0.681780 0.602612 H\n0.265156 0.895617 0.549311 H\n0.265165 0.395617 0.549310 H\n0.322287 0.301055 0.355760 H\n0.322273 0.801055 0.355759 H\n0.348597 0.087948 0.411348 H\n0.348577 0.587949 0.411348 H\n0.816457 0.849114 0.463222 H\n0.861189 0.769662 0.262148 H\n0.861198 0.269667 0.262147 H\n0.447891 0.836988 0.115430 H\n0.149336 0.689661 0.110256 H\n0.149343 0.189646 0.110259 H\n0.416828 0.487772 0.231345 H\n0.447883 0.336983 0.115432 H\n0.776977 0.015423 0.155904 H\n0.776956 0.515423 0.155904 H\n0.905644 0.563645 0.330062 H\n0.905667 0.063652 0.330061 H\n0.416854 0.987769 0.231349 H\n0.493150 0.198265 0.386061 C\n0.406343 0.206271 0.106277 C\n0.406337 0.706277 0.106275 C\n0.582402 0.083768 0.196514 C\n0.582382 0.583769 0.196512 C\n0.727160 0.157803 0.293243 C\n0.727142 0.657800 0.293243 C\n0.493134 0.698265 0.386062 C\n0.423702 0.287378 0.578782 C\n0.660375 0.743300 0.487920 C\n0.423694 0.787378 0.578781 C\n0.534295 0.174901 0.992748 C\n0.534289 0.674903 0.992748 C\n0.567620 0.322590 0.685758 C\n0.567614 0.822590 0.685757 C\n0.660388 0.243299 0.487920 C\n0.426854 0.930350 0.741913 O\n0.828427 0.745655 0.717938 O\n0.828432 0.245655 0.717939 O\n0.403694 0.570725 0.938606 O\n0.403698 0.070727 0.938605 O\n0.793597 0.744098 0.957268 O\n0.793603 0.244098 0.957270 O\n0.426854 0.430350 0.741914 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 1.7387062631140675,
"density_atomic": 0.12332643343073638,
"volume": 405.42808714306506,
"volume_molar": 4.883090017666168,
"formula_full": "Ca2 H24 C16 O8",
"formula_reduced": "CaH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.4895313768,
"spacegroup": 1
},
{
"id": "jvasp-98641",
"created_at": "2022-09-04T14:35:49.165629Z",
"updated_at": "2022-09-04T14:35:49.165646Z",
"structure_string": "Ga2 H24 N6 O6 F12\n1.0\n5.857995 0.256518 1.238357\n2.321830 7.100714 0.443519\n0.728323 -0.177731 10.344862\nGa H N O F\n2 24 6 6 12\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.054558 0.196734 0.496817 H\n0.326416 0.879053 0.616553 H\n0.673585 0.120947 0.383447 H\n0.056262 0.051433 0.690030 H\n0.943738 0.948566 0.309970 H\n0.322421 0.105281 0.638436 H\n0.677580 0.894719 0.361564 H\n0.968656 0.465671 0.343474 H\n0.031344 0.534329 0.656527 H\n0.336861 0.364660 0.102314 H\n0.663139 0.635339 0.897686 H\n0.945442 0.803266 0.503183 H\n0.787598 0.790057 0.806281 H\n0.379659 0.315945 0.257073 H\n0.620341 0.684055 0.742927 H\n0.739632 0.451358 0.063162 H\n0.260368 0.548641 0.936838 H\n0.439864 0.835006 0.139067 H\n0.560136 0.164994 0.860934 H\n0.587386 0.682389 0.243238 H\n0.412614 0.317610 0.756762 H\n0.761339 0.742656 0.096939 H\n0.212403 0.209943 0.193719 H\n0.238661 0.257343 0.903061 H\n0.774605 0.974362 0.382907 N\n0.255771 0.331525 0.199139 N\n0.225395 0.025638 0.617093 N\n0.597723 0.717210 0.142838 N\n0.402277 0.282790 0.857162 N\n0.744229 0.668475 0.800861 N\n0.415528 0.431498 -0.069519 O\n0.584473 0.568502 0.069519 O\n-0.036631 0.505567 0.752087 O\n0.036631 0.494433 0.247913 O\n0.801306 0.928099 0.514923 O\n0.198694 0.071901 0.485078 O\n0.149305 0.608766 0.512089 F\n0.850695 0.391234 0.487911 F\n0.441477 0.292026 0.600964 F\n0.558524 0.707974 0.399036 F\n0.035420 0.732318 0.994255 F\n0.145469 0.976100 0.154278 F\n0.314642 -0.050004 0.877719 F\n0.685358 0.050004 0.122281 F\n0.854532 0.023900 0.845722 F\n0.561861 0.355204 0.340393 F\n0.964581 0.267682 0.005745 F\n0.438140 0.644796 0.659608 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ga",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Ga-H-N-O",
"density": 2.2721796807509005,
"density_atomic": 0.1196824120230143,
"volume": 417.77232890648344,
"volume_molar": 5.0317675406157205,
"formula_full": "Ga2 H24 N6 O6 F12",
"formula_reduced": "GaH12N3(OF2)3",
"formula_anonymous": "AB3C3D6E12",
"energy_above_hull": 2.6260529708,
"spacegroup": 2
},
{
"id": "jvasp-98098",
"created_at": "2022-09-04T14:35:59.576861Z",
"updated_at": "2022-09-04T14:35:59.576882Z",
"structure_string": "Ca20 Al12 Ge18\n1.0\n10.525990 0.014833 1.573288\n1.357784 10.438060 1.573288\n0.016863 0.014833 10.642904\nCa Al Ge\n20 12 18\ndirect\n0.207286 0.500000 0.792714 Ca\n0.293708 0.706292 0.000000 Ca\n0.500000 0.207286 0.792714 Ca\n0.706292 0.293708 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.343646 0.051720 0.343646 Ca\n0.293708 -0.000000 0.706292 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.792714 0.207286 Ca\n0.792714 0.500000 0.207286 Ca\n0.948279 0.656353 0.656354 Ca\n0.656353 0.656353 0.948279 Ca\n-0.000000 0.706292 0.293708 Ca\n0.656353 0.948279 0.656354 Ca\n0.343646 0.343646 0.051721 Ca\n-0.000000 0.293708 0.706292 Ca\n0.207286 0.792714 0.500000 Ca\n0.706292 -0.000000 0.293708 Ca\n0.792714 0.207286 0.500000 Ca\n0.051720 0.343646 0.343646 Ca\n0.030678 0.316248 0.030679 Al\n0.030678 0.030678 0.316248 Al\n0.969321 0.969321 0.683752 Al\n0.500164 0.715110 0.715111 Al\n0.284889 0.499835 0.284889 Al\n0.499835 0.284889 0.284889 Al\n0.316248 0.030678 0.030679 Al\n0.683751 0.969321 0.969322 Al\n0.284889 0.284889 0.499836 Al\n0.715110 0.500164 0.715111 Al\n0.969321 0.683751 0.969322 Al\n0.715110 0.715110 0.500165 Al\n0.795818 0.118753 0.795818 Ge\n0.486190 0.813657 0.486190 Ge\n0.513810 0.186343 0.513810 Ge\n0.109227 0.109227 0.513171 Ge\n0.204182 0.204182 0.881246 Ge\n0.204182 0.881246 0.204182 Ge\n0.890772 0.486829 0.890773 Ge\n0.118753 0.795818 0.795818 Ge\n0.881246 0.204182 0.204182 Ge\n0.513171 0.109227 0.109227 Ge\n0.513810 0.513810 0.186343 Ge\n0.795818 0.795818 0.118754 Ge\n0.109227 0.513171 0.109227 Ge\n0.813657 0.486190 0.486190 Ge\n0.486190 0.486190 0.813657 Ge\n0.890772 0.890772 0.486829 Ge\n0.486829 0.890772 0.890773 Ge\n0.186343 0.513810 0.513810 Ge\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Ge"
],
"chemical_system": "Al-Ca-Ge",
"density": 3.456884812196581,
"density_atomic": 0.04278474735017248,
"volume": 1168.6407679534523,
"volume_molar": 14.075438404980371,
"formula_full": "Ca20 Al12 Ge18",
"formula_reduced": "Ca10(Al2Ge3)3",
"formula_anonymous": "A6B9C10",
"energy_above_hull": 0.6377805819999999,
"spacegroup": 166
}
]
}