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{
"id": "jvasp-117009",
"created_at": "2022-09-04T14:38:48.034801Z",
"updated_at": "2022-09-04T14:38:48.034828Z",
"structure_string": "Na6 Zr2 Si4 O17\n1.0\n5.352367 0.030409 0.059377\n2.515399 4.724567 0.059377\n-0.058333 -0.035254 14.044758\nNa Zr Si O\n6 2 4 17\ndirect\n0.176911 0.176911 0.111254 Na\n0.823090 0.823091 0.888746 Na\n0.500720 0.500721 0.244004 Na\n0.499281 0.499282 0.755997 Na\n0.817187 0.817188 0.385415 Na\n0.182813 0.182814 0.614585 Na\n0.500000 0.500001 0.000000 Zr\n0.500000 0.500001 0.500000 Zr\n0.153666 0.153667 0.877374 Si\n0.846334 0.846335 0.122627 Si\n0.836952 0.836953 0.629519 Si\n0.163049 0.163049 0.370481 Si\n0.295472 0.295472 0.449083 O\n0.284825 0.284826 0.956221 O\n0.715175 0.715176 0.043779 O\n0.679648 0.188798 0.616778 O\n0.188797 0.679649 0.616778 O\n0.320353 0.811204 0.383222 O\n0.811203 0.320353 0.383222 O\n0.711085 0.190430 0.105578 O\n0.235367 0.235367 0.264080 O\n0.809571 0.288917 0.894423 O\n0.288916 0.809572 0.894423 O\n0.190430 0.711085 0.105578 O\n0.704529 0.704530 0.550917 O\n0.225249 0.225250 0.770032 O\n0.774751 0.774752 0.229969 O\n0.764633 0.764635 0.735920 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Sr6 Y2 Al4 O15\n1.0\n0.000000 -5.756646 0.000000\n-8.821481 2.878323 0.119683\n0.001004 0.000000 -7.746918\nSr Y Al O\n6 2 4 15\ndirect\n0.687218 0.348235 0.504723 Sr\n0.338983 0.651765 0.495278 Sr\n0.691670 0.319767 0.968607 Sr\n0.371904 0.680235 0.031394 Sr\n0.962610 0.000000 0.000000 Sr\n0.901920 0.000000 0.500000 Sr\n0.851471 0.686863 0.753528 Y\n0.164608 0.313137 0.246472 Y\n0.454189 0.974682 0.772747 Al\n0.479507 0.025319 0.227254 Al\n0.829651 0.619840 0.243707 Al\n0.209811 0.380161 0.756294 Al\n0.221940 0.084065 0.271456 O\n0.851207 0.682168 0.463608 O\n0.654514 0.142805 0.692146 O\n0.511709 0.857196 0.307855 O\n0.137875 0.915935 0.728544 O\n0.580755 0.822350 0.739741 O\n0.137968 0.273895 0.949587 O\n0.055758 0.520785 0.772759 O\n0.534974 0.479215 0.227241 O\n0.527694 0.480860 0.767745 O\n0.046834 0.519140 0.232254 O\n0.169038 0.317832 0.536393 O\n0.864075 0.726106 0.050414 O\n0.758405 0.177650 0.260259 O\n0.474528 0.000000 0.000000 O\n",
"nsites": 27,
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"elements": [
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],
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"density_atomic": 0.06863166610467243,
"volume": 393.4044083793828,
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"formula_full": "Sr6 Y2 Al4 O15",
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{
"id": "jvasp-119507",
"created_at": "2022-09-04T14:38:34.391216Z",
"updated_at": "2022-09-04T14:38:34.391242Z",
"structure_string": "Ba4 Y2 Cu6 O13\n1.0\n12.201174 -0.016609 2.802072\n10.976355 5.336028 2.690034\n-0.003438 0.015026 5.492106\nBa Y Cu O\n4 2 6 13\ndirect\n0.162742 0.645754 0.837258 Ba\n0.645752 0.162742 0.354247 Ba\n0.837258 0.354247 0.162742 Ba\n0.354247 0.837258 0.645752 Ba\n0.000000 0.500000 -0.000000 Y\n0.499999 0.000000 0.500000 Y\n0.743372 0.256628 0.743372 Cu\n0.256628 0.743373 0.256627 Cu\n0.933364 0.430463 0.569537 Cu\n0.430463 0.933365 0.066634 Cu\n0.066635 0.569537 0.430463 Cu\n0.569536 0.066636 0.933365 Cu\n0.304281 0.848041 0.151958 O\n0.151959 0.695720 0.304280 O\n0.695719 0.151960 0.848041 O\n0.690164 0.690166 0.809835 O\n0.190165 0.190165 0.309835 O\n0.311510 0.311512 0.688489 O\n0.190927 0.190928 0.809073 O\n0.809834 0.809835 0.690165 O\n0.309835 0.309835 0.190165 O\n0.809072 0.809073 0.190927 O\n0.848040 0.304281 0.695719 O\n0.688489 0.688489 0.311511 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 25,
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],
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{
"id": "jvasp-24954",
"created_at": "2022-09-04T14:38:31.829520Z",
"updated_at": "2022-09-04T14:38:31.829549Z",
"structure_string": "Nb2 Tl5 S4 Br9\n1.0\n6.721929 0.000117 -2.565668\n-1.933770 8.579160 -5.066027\n0.029111 0.004725 10.163266\nNb Tl S Br\n2 5 4 9\ndirect\n0.409410 0.909394 0.818788 Nb\n0.590590 0.090606 0.181212 Nb\n0.163263 0.880386 0.326525 Tl\n0.500000 0.500000 -0.000000 Tl\n0.836736 0.553859 0.673474 Tl\n0.836737 0.119614 0.673474 Tl\n0.163264 0.446141 0.326526 Tl\n0.750183 0.900103 0.000005 S\n0.249817 0.099897 0.999994 S\n0.750182 0.099903 0.000006 S\n0.249818 0.900096 0.999994 S\n-0.000000 0.500000 -0.000000 Br\n0.535416 0.784629 0.569258 Br\n0.464584 0.215371 0.430742 Br\n0.364647 0.130495 0.729259 Br\n0.635354 0.401236 0.270741 Br\n0.033872 0.784624 0.569248 Br\n0.966128 0.215376 0.430752 Br\n0.364646 0.598764 0.729259 Br\n0.635353 0.869504 0.270741 Br\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.03407574454261571,
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"formula_full": "Nb2 Tl5 S4 Br9",
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},
{
"id": "jvasp-26754",
"created_at": "2022-09-04T14:38:29.323147Z",
"updated_at": "2022-09-04T14:38:29.323166Z",
"structure_string": "Nb2 Tl5 S4 Cl9\n1.0\n6.998979 0.000504 -0.001399\n-0.000783 9.529403 -0.000178\n-3.497901 -4.764818 7.900159\nNb Tl S Cl\n2 5 4 9\ndirect\n0.907176 0.907175 0.814350 Nb\n0.092824 0.092824 0.185649 Nb\n0.665331 0.448431 0.330665 Tl\n0.334669 0.551568 0.669335 Tl\n0.334680 0.117769 0.669336 Tl\n0.665321 0.882230 0.330663 Tl\n0.000000 0.500000 -0.000000 Tl\n0.743603 0.893826 -0.000006 S\n0.256405 0.893825 -0.000002 S\n0.256398 0.106173 0.000005 S\n0.743596 0.106174 0.000002 S\n0.500000 0.500000 -0.000000 Cl\n0.458512 0.211416 0.422828 Cl\n0.137414 0.872635 0.274807 Cl\n0.541489 0.788583 0.577171 Cl\n0.137403 0.402182 0.274817 Cl\n0.964314 0.211409 0.422817 Cl\n0.035686 0.788590 0.577183 Cl\n0.862598 0.597817 0.725182 Cl\n0.862586 0.127364 0.725192 Cl\n",
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"density": 5.216408560399615,
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{
"id": "jvasp-98581",
"created_at": "2022-09-04T14:36:16.355049Z",
"updated_at": "2022-09-04T14:36:16.355069Z",
"structure_string": "Mg4 Al8 Si10 O36\n1.0\n9.406750 0.000000 0.000000\n0.000000 8.504182 -4.832981\n0.000000 -0.003091 9.893092\nMg Al Si O\n4 8 10 36\ndirect\n0.250000 0.662456 0.324912 Mg\n0.250000 0.337544 0.675088 Mg\n0.750000 0.337544 0.675088 Mg\n0.750000 0.662456 0.324912 Mg\n0.749736 0.000000 0.500000 Al\n0.249736 0.500000 0.500000 Al\n0.250264 0.000000 0.500000 Al\n0.750264 0.500000 0.500000 Al\n0.500000 0.358998 0.102282 Al\n0.000000 0.743283 0.102282 Al\n0.000000 0.256717 0.897718 Al\n0.500000 0.641002 0.897718 Al\n0.500000 0.103198 0.729823 Si\n0.500000 0.270603 0.386031 Si\n0.000000 0.884571 0.613969 Si\n0.000000 0.115428 0.386031 Si\n0.750000 0.500000 -0.000000 Si\n0.250000 0.500000 -0.000000 Si\n0.000000 0.626624 0.729823 Si\n0.000000 0.373376 0.270177 Si\n0.500000 0.729397 0.613969 Si\n0.500000 0.896801 0.270177 Si\n0.141624 0.854519 0.504167 O\n0.858114 0.515036 0.653255 O\n0.141885 0.515036 0.653255 O\n0.650939 0.520596 0.874172 O\n0.650939 0.479404 0.125827 O\n0.849061 0.646423 0.125827 O\n0.849061 0.353576 0.874172 O\n0.349061 0.479404 0.125827 O\n0.150939 0.646423 0.125827 O\n0.858114 0.484964 0.346744 O\n0.358114 0.138219 0.653255 O\n0.358114 0.861781 0.346744 O\n0.500000 0.915169 0.669443 O\n0.500000 0.084831 0.330557 O\n0.000000 0.245726 0.330557 O\n0.000000 0.754274 0.669443 O\n0.500000 0.205675 0.913960 O\n0.500000 0.794325 0.086040 O\n0.000000 0.291715 0.086040 O\n0.000000 0.708285 0.913959 O\n0.500000 0.307531 0.245583 O\n0.500000 0.692469 0.754417 O\n0.000000 0.061948 0.754417 O\n0.000000 0.938051 0.245583 O\n0.641885 0.861781 0.346744 O\n0.641885 0.138219 0.653255 O\n0.141624 0.145481 0.495833 O\n0.141885 0.484964 0.346744 O\n0.358376 0.649648 0.504167 O\n0.358376 0.350352 0.495833 O\n0.858376 0.854519 0.504167 O\n0.858376 0.145481 0.495833 O\n0.641624 0.350352 0.495833 O\n0.641624 0.649648 0.504167 O\n0.150939 0.353576 0.874172 O\n0.349061 0.520596 0.874172 O\n",
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},
{
"id": "jvasp-23245",
"created_at": "2022-09-04T14:37:38.616507Z",
"updated_at": "2022-09-04T14:37:38.616526Z",
"structure_string": "Mn4 Al8 Si10 O36\n1.0\n9.426039 0.000000 0.000000\n0.000000 8.457996 -4.821572\n0.000000 0.007374 9.842226\nMn Al Si O\n4 8 10 36\ndirect\n0.250000 0.337489 0.674978 Mn\n0.750000 0.337489 0.674978 Mn\n0.250000 0.662510 0.325023 Mn\n0.750000 0.662510 0.325023 Mn\n0.750295 0.500000 0.500000 Al\n0.500000 0.363170 0.109131 Al\n0.500000 0.636829 0.890868 Al\n0.000000 0.254038 0.890868 Al\n0.000000 0.745962 0.109132 Al\n0.749706 -0.000000 0.500000 Al\n0.249706 0.500000 0.500000 Al\n0.250294 -0.000000 0.500000 Al\n0.000000 0.376954 0.267143 Si\n0.500000 0.732674 0.610794 Si\n0.500000 0.890189 0.267143 Si\n0.500000 0.109811 0.732857 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.267326 0.389206 Si\n0.000000 0.623046 0.732857 Si\n0.000000 0.878119 0.610793 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.121881 0.389206 Si\n0.652005 0.481035 0.128641 O\n0.856618 0.851901 0.503876 O\n0.652005 0.518964 0.871360 O\n0.152004 0.647606 0.128642 O\n0.152004 0.352395 0.871360 O\n0.347996 0.518964 0.871360 O\n0.347996 0.481035 0.128641 O\n0.500000 0.080444 0.332317 O\n0.643382 0.651975 0.503875 O\n0.500000 0.919556 0.667683 O\n0.000000 0.748127 0.667683 O\n0.000000 0.251874 0.332318 O\n0.500000 0.307194 0.249671 O\n0.500000 0.692806 0.750330 O\n0.000000 0.057523 0.750330 O\n0.000000 0.942477 0.249671 O\n0.500000 0.788605 0.081962 O\n0.500000 0.211395 0.918039 O\n0.000000 0.706643 0.918039 O\n0.000000 0.293357 0.081961 O\n0.856511 0.486087 0.344486 O\n0.856511 0.513914 0.655514 O\n0.643488 0.141601 0.655514 O\n0.643488 0.858400 0.344487 O\n0.143488 0.513914 0.655514 O\n0.143488 0.486087 0.344486 O\n0.356511 0.858400 0.344487 O\n0.356511 0.141601 0.655514 O\n0.847996 0.352395 0.871360 O\n0.847996 0.647606 0.128642 O\n0.356618 0.348025 0.496126 O\n0.356618 0.651975 0.503875 O\n0.143382 0.851901 0.503876 O\n0.143382 0.148099 0.496125 O\n0.643382 0.348025 0.496126 O\n0.856618 0.148099 0.496125 O\n",
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"formula_full": "Mn4 Al8 Si10 O36",
"formula_reduced": "Mn2Al4Si5O18",
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},
{
"id": "jvasp-57175",
"created_at": "2022-09-04T14:37:34.971929Z",
"updated_at": "2022-09-04T14:37:34.971955Z",
"structure_string": "Na2 Mg5 P4 O16\n1.0\n5.188448 -0.000666 -0.004768\n-1.648044 7.780146 0.023832\n-0.054882 -2.939399 7.588866\nNa Mg P O\n2 5 4 16\ndirect\n0.437748 0.966139 0.703265 Na\n0.562253 0.033860 0.296735 Na\n0.092936 0.254796 0.781039 Mg\n0.637451 0.406710 0.672008 Mg\n0.907066 0.745203 0.218960 Mg\n0.000000 0.000000 0.000000 Mg\n0.362551 0.593289 0.327992 Mg\n0.381715 0.698028 0.969299 P\n0.618286 0.301972 0.030701 P\n0.868541 0.788508 0.570449 P\n0.131460 0.211492 0.429551 P\n0.264918 0.369845 0.376490 O\n0.115242 0.755197 0.469142 O\n0.657628 0.493757 0.176681 O\n0.757472 0.326328 0.866827 O\n0.342373 0.506243 0.823319 O\n0.242530 0.673672 0.133173 O\n0.740982 0.169637 0.087341 O\n0.317538 0.217458 0.969605 O\n0.069412 0.028555 0.266098 O\n0.930589 0.971445 0.733902 O\n0.682464 0.782542 0.030395 O\n0.884760 0.244802 0.530858 O\n0.327303 0.184324 0.562840 O\n0.259020 0.830362 0.912659 O\n0.672698 0.815675 0.437160 O\n0.735084 0.630155 0.623510 O\n",
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{
"id": "jvasp-88814",
"created_at": "2022-09-04T14:35:43.716498Z",
"updated_at": "2022-09-04T14:35:43.716534Z",
"structure_string": "Na2 Si4 Cu5 O14\n1.0\n5.788945 0.004839 0.146128\n2.504915 6.516317 3.301045\n-0.004292 -0.036785 7.971395\nNa Si Cu O\n2 4 5 14\ndirect\n0.232375 0.633772 0.056823 Na\n0.767624 0.366228 0.943178 Na\n0.305187 0.284639 0.905942 Si\n0.581985 0.103345 0.318422 Si\n0.418013 0.896655 0.681579 Si\n0.180274 0.932070 0.223276 Si\n0.010184 0.736542 0.632831 Cu\n0.989814 0.263458 0.367169 Cu\n0.819725 0.067930 0.776724 Cu\n0.694812 0.715361 0.094058 Cu\n0.499999 0.500000 0.500000 Cu\n0.806596 0.897289 0.033756 O\n0.511385 0.293981 0.755254 O\n0.488614 0.706019 0.244746 O\n0.811931 0.282547 0.527772 O\n0.715443 0.853063 0.547944 O\n0.939834 0.499130 0.208276 O\n0.060165 0.500870 0.791725 O\n0.284556 0.146937 0.452056 O\n0.909074 0.139983 0.265334 O\n0.090925 0.860017 0.734666 O\n0.188067 0.717453 0.472228 O\n0.193403 0.102711 0.966244 O\n0.418448 0.306402 0.078435 O\n0.581550 0.693598 0.921565 O\n",
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},
{
"id": "jvasp-40671",
"created_at": "2022-09-04T14:38:02.544676Z",
"updated_at": "2022-09-04T14:38:02.544693Z",
"structure_string": "Li2 Cr5 Si4 O14\n1.0\n5.586271 -0.002785 0.002059\n-2.047790 7.227802 0.011386\n-0.130092 -3.363250 7.180166\nLi Cr Si O\n2 5 4 14\ndirect\n0.230289 0.107856 0.450076 Li\n0.769711 0.892145 0.549926 Li\n0.000000 0.000000 0.000000 Cr\n0.076434 0.383870 0.810374 Cr\n0.664681 0.574772 0.710238 Cr\n0.335320 0.425229 0.289764 Cr\n0.923566 0.616131 0.189628 Cr\n0.506763 0.774081 0.143591 Si\n0.205690 0.790239 0.602859 Si\n0.794311 0.209762 0.397142 Si\n0.493237 0.225919 0.856410 Si\n0.465491 0.983696 0.723823 O\n0.597363 0.672507 0.276228 O\n0.971664 0.812859 0.730240 O\n0.294295 0.588375 0.552599 O\n0.695825 0.770841 0.986078 O\n0.304175 0.229160 0.013923 O\n0.781813 0.355740 0.954794 O\n0.028337 0.187142 0.269761 O\n0.402637 0.327494 0.723774 O\n0.534510 0.016305 0.276178 O\n0.218188 0.644261 0.045207 O\n0.884525 0.167720 0.571593 O\n0.705705 0.411626 0.447402 O\n0.115475 0.832281 0.428408 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.4927911560788854,
"density_atomic": 0.0861775419183239,
"volume": 290.09878262359973,
"volume_molar": 6.988062813055839,
"formula_full": "Li2 Cr5 Si4 O14",
"formula_reduced": "Li2Cr5(Si2O7)2",
"formula_anonymous": "A2B4C5D14",
"energy_above_hull": 3.569588016,
"spacegroup": 2
},
{
"id": "jvasp-119711",
"created_at": "2022-09-04T14:38:52.250916Z",
"updated_at": "2022-09-04T14:38:52.250949Z",
"structure_string": "V2 Cu5 H4 O12\n1.0\n5.422348 0.035910 -0.007428\n0.086030 6.251940 0.361483\n0.059269 -0.030262 6.875830\nV Cu H O\n2 5 4 12\ndirect\n0.443464 0.191469 0.686456 V\n0.556537 0.808532 0.313544 V\n0.996659 0.847482 0.660986 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.003342 0.152518 0.339014 Cu\n0.499386 0.682431 0.826006 Cu\n0.500615 0.317569 0.173993 Cu\n0.205111 0.886464 0.009969 H\n0.803264 0.471974 0.649514 H\n0.794890 0.113537 0.990031 H\n0.196736 0.528027 0.350486 H\n0.149367 0.118744 0.597706 O\n0.833379 0.222051 0.086206 O\n0.165976 0.418682 0.253065 O\n0.389197 0.020001 0.196032 O\n0.615705 0.612739 0.146262 O\n0.384296 0.387261 0.853737 O\n0.372294 0.705345 0.492607 O\n0.850634 0.881256 0.402293 O\n0.610804 0.979999 0.803967 O\n0.834025 0.581318 0.746934 O\n0.627707 0.294655 0.507392 O\n0.166622 0.777949 0.913793 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"V",
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-O-V",
"density": 4.38499756414865,
"density_atomic": 0.09865588271966032,
"volume": 233.13358885406353,
"volume_molar": 6.104188208535381,
"formula_full": "V2 Cu5 H4 O12",
"formula_reduced": "V2Cu5(HO3)4",
"formula_anonymous": "A2B4C5D12",
"energy_above_hull": 2.479374463043478,
"spacegroup": 2
},
{
"id": "jvasp-91506",
"created_at": "2022-09-04T14:35:50.415145Z",
"updated_at": "2022-09-04T14:35:50.415176Z",
"structure_string": "Ni5 Se4 Br2 O12\n1.0\n6.244640 0.013676 1.748055\n0.326397 7.019223 2.869615\n0.081391 -0.059226 7.680023\nNi Se Br O\n5 4 2 12\ndirect\n0.368908 0.309802 0.582269 Ni\n0.822906 0.873900 0.648106 Ni\n0.500000 0.000000 0.000000 Ni\n0.631092 0.690198 0.417731 Ni\n0.177094 0.126100 0.351894 Ni\n0.840752 0.307886 0.691248 Se\n0.159248 0.692113 0.308752 Se\n0.290331 0.833703 0.773866 Se\n0.709670 0.166297 0.226134 Se\n0.705313 0.659012 0.020011 Br\n0.294688 0.340988 0.979989 Br\n0.338412 0.595518 0.456785 O\n0.230645 0.927911 0.211719 O\n0.662560 0.953611 0.207738 O\n0.769355 0.072088 0.788281 O\n0.918890 0.696862 0.481368 O\n0.081111 0.303138 0.518632 O\n0.457310 0.202925 0.367999 O\n0.337440 0.046389 0.792262 O\n0.861481 0.094450 0.394850 O\n0.542690 0.797075 0.632000 O\n0.661588 0.404481 0.543215 O\n0.138519 0.905550 0.605150 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ni",
"Se",
"Br",
"O"
],
"chemical_system": "Br-Ni-O-Se",
"density": 4.740947144759112,
"density_atomic": 0.0683237587064112,
"volume": 336.63253362320916,
"volume_molar": 8.814123921193037,
"formula_full": "Ni5 Se4 Br2 O12",
"formula_reduced": "Ni5Se4(BrO6)2",
"formula_anonymous": "A2B4C5D12",
"energy_above_hull": 2.154684594637681,
"spacegroup": 2
}
]
}