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{
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"results": [
{
"id": "jvasp-52912",
"created_at": "2022-09-04T14:37:01.186297Z",
"updated_at": "2022-09-04T14:37:01.186322Z",
"structure_string": "Mg8 Ni4 H16\n1.0\n6.608645 3.189168 -2.865433\n-6.608645 3.189168 2.865433\n-0.007635 0.000000 6.473288\nMg Ni H\n8 4 16\ndirect\n0.776427 0.247073 0.582688 Mg\n0.247072 0.776427 0.917312 Mg\n0.223573 0.752928 0.417312 Mg\n0.752928 0.223573 0.082688 Mg\n0.968989 0.968990 0.750000 Mg\n0.031011 0.031011 0.250000 Mg\n0.468180 0.468181 0.750000 Mg\n0.531820 0.531820 0.250000 Mg\n0.349280 0.108131 0.078114 Ni\n0.108131 0.349281 0.421886 Ni\n0.650720 0.891869 0.921886 Ni\n0.891869 0.650720 0.578114 Ni\n0.890925 0.138755 0.930997 H\n0.138754 0.890926 0.569003 H\n0.308542 0.283389 0.060953 H\n0.283389 0.308542 0.439047 H\n0.691458 0.716612 0.939047 H\n0.716612 0.691459 0.560953 H\n0.464286 0.185846 0.875472 H\n0.485997 0.907977 0.696902 H\n0.535714 0.814155 0.124528 H\n0.814155 0.535714 0.375472 H\n0.514003 0.092024 0.303098 H\n0.092024 0.514003 0.196902 H\n0.861246 0.109075 0.430997 H\n0.907976 0.485998 0.803098 H\n0.185845 0.464287 0.624528 H\n0.109075 0.861246 0.069003 H\n",
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{
"id": "jvasp-44478",
"created_at": "2022-09-04T14:36:50.954509Z",
"updated_at": "2022-09-04T14:36:50.954526Z",
"structure_string": "Li4 Mn6 Sn2 O16\n1.0\n5.760442 0.000070 0.000594\n-2.880159 4.988583 -0.001188\n-0.001033 0.001790 9.715216\nLi Mn Sn O\n4 6 2 16\ndirect\n0.333307 0.666651 0.897913 Li\n0.999943 -0.000010 0.994328 Li\n0.000057 0.000047 0.494328 Li\n0.666693 0.333345 0.397912 Li\n0.830096 0.660219 0.714960 Mn\n0.339791 0.169903 0.714973 Mn\n0.830101 0.169899 0.714968 Mn\n0.169899 0.339797 0.214968 Mn\n0.169904 0.830124 0.214960 Mn\n0.660208 0.830112 0.214973 Mn\n0.333341 0.666686 0.491782 Sn\n0.666659 0.333346 0.991782 Sn\n0.313303 0.156667 0.102562 O\n0.843325 0.686678 0.102579 O\n0.666660 0.333334 0.608041 O\n0.514606 0.029210 0.832676 O\n0.514599 0.485412 0.832668 O\n0.686697 0.843364 0.602562 O\n0.485394 0.514605 0.332676 O\n0.029212 0.514618 0.332672 O\n0.156676 0.313355 0.602582 O\n-0.000011 -0.000003 0.811215 O\n0.000011 0.000008 0.311215 O\n0.333340 0.666675 0.108041 O\n0.970787 0.485405 0.832671 O\n0.156674 0.843351 0.602579 O\n0.485401 0.970813 0.332667 O\n0.843324 0.156679 0.102582 O\n",
"nsites": 28,
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],
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"density_atomic": 0.10029273943094653,
"volume": 279.18272208805837,
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"formula_full": "Li4 Mn6 Sn2 O16",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-87978",
"created_at": "2022-09-04T14:35:51.711218Z",
"updated_at": "2022-09-04T14:35:51.711234Z",
"structure_string": "Hg12 Te8 I8\n1.0\n8.624853 0.000391 1.270532\n3.030121 8.075051 1.270532\n0.002744 0.001901 14.613257\nHg Te I\n12 8 8\ndirect\n0.676780 0.323219 0.750000 Hg\n0.500000 -0.000000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.248211 0.694995 0.983815 Hg\n0.305005 0.751789 0.516185 Hg\n0.751789 0.305005 0.016185 Hg\n0.694994 0.248211 0.483815 Hg\n0.890072 0.863827 0.674547 Hg\n0.136172 0.109928 0.825453 Hg\n0.109928 0.136172 0.325453 Hg\n0.863827 0.890072 0.174547 Hg\n0.323219 0.676781 0.250000 Hg\n0.119105 0.592609 0.154989 Te\n0.141691 0.571246 0.635867 Te\n0.428753 0.858308 0.864134 Te\n0.858308 0.428754 0.364133 Te\n0.571246 0.141692 0.135867 Te\n0.592608 0.119105 0.654989 Te\n0.880894 0.407391 0.845011 Te\n0.407391 0.880894 0.345011 Te\n0.346628 0.388486 0.881751 I\n0.092889 0.129298 0.112583 I\n0.870701 0.907111 0.387417 I\n0.611513 0.653371 0.618249 I\n0.653371 0.611513 0.118249 I\n0.388486 0.346629 0.381751 I\n0.907110 0.870701 0.887417 I\n0.129298 0.092889 0.612583 I\n",
"nsites": 28,
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],
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"density": 7.249664276187882,
"density_atomic": 0.027513079357017755,
"volume": 1017.6977879016674,
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"formula_full": "Hg12 Te8 I8",
"formula_reduced": "Hg3(TeI)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 15
},
{
"id": "jvasp-47540",
"created_at": "2022-09-04T14:36:04.255888Z",
"updated_at": "2022-09-04T14:36:04.255906Z",
"structure_string": "Be4 Co8 O16\n1.0\n2.890622 0.000000 0.000000\n-0.000000 8.986432 0.000000\n0.000000 0.000000 9.269888\nBe Co O\n4 8 16\ndirect\n0.749999 0.144892 0.606837 Be\n0.250000 0.355108 0.106837 Be\n0.749999 0.644892 0.893163 Be\n0.250000 0.855108 0.393163 Be\n0.250000 0.870591 0.704851 Co\n0.250000 0.881888 0.071906 Co\n0.749999 0.629409 0.204851 Co\n0.749999 0.618111 0.571907 Co\n0.250000 0.381888 0.428094 Co\n0.749999 0.118111 0.928094 Co\n0.749999 0.129409 0.295150 Co\n0.250000 0.370591 0.795150 Co\n0.749999 0.517360 0.385414 O\n0.749999 0.734054 0.751145 O\n0.250000 0.753988 0.530124 O\n0.749999 0.746012 0.030124 O\n0.250000 0.765945 0.251145 O\n0.749999 0.476709 0.874558 O\n0.250000 0.482639 0.614587 O\n0.749999 0.976709 0.625443 O\n0.749999 0.234055 0.748856 O\n0.250000 0.253988 0.969876 O\n0.749999 0.246012 0.469876 O\n0.250000 0.265945 0.248855 O\n0.250000 0.023291 0.374558 O\n0.749999 0.017360 0.114587 O\n0.250000 0.523290 0.125443 O\n0.250000 0.982639 0.885414 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
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"density": 5.265113315024562,
"density_atomic": 0.11627997997555108,
"volume": 240.79811508298553,
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"formula_full": "Be4 Co8 O16",
"formula_reduced": "Be(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.7100517,
"spacegroup": 62
},
{
"id": "jvasp-112853",
"created_at": "2022-09-04T14:38:43.839901Z",
"updated_at": "2022-09-04T14:38:43.839923Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.242590 0.000000 0.000000\n-0.000000 4.591828 1.191482\n-0.000000 0.022659 7.548485\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.637517 0.137055 0.401978 Li\n0.137517 0.862946 0.598022 Li\n0.861094 0.648145 0.902311 Li\n0.361094 0.351856 0.097688 Li\n-0.001099 0.247655 0.246392 Mn\n0.498901 0.752345 0.753608 Mn\n0.855399 0.619549 0.504890 P\n0.355399 0.380452 0.495109 P\n0.641581 0.122663 0.010766 P\n0.141581 0.877338 0.989233 P\n0.490941 0.727097 0.260766 H\n0.990941 0.272904 0.739233 H\n0.335609 0.618598 0.601839 O\n0.835609 0.381402 0.398160 O\n0.445545 0.506397 0.306963 O\n0.026447 0.633447 0.099274 O\n0.307477 0.758147 0.956200 O\n0.945545 0.493604 0.693036 O\n0.662347 0.886724 0.899895 O\n0.807477 0.241853 0.043799 O\n0.692600 0.738326 0.545435 O\n0.973246 0.861723 0.402745 O\n0.551393 0.002158 0.193894 O\n0.162347 0.113276 0.100104 O\n0.192600 0.261674 0.454564 O\n0.473246 0.138277 0.597254 O\n0.051393 -0.002158 0.806105 O\n0.526447 0.366553 0.900725 O\n",
"nsites": 28,
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"density_atomic": 0.09808155210888382,
"volume": 285.47672215582605,
"volume_molar": 6.139932159020697,
"formula_full": "Li4 Mn2 P4 H2 O16",
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"spacegroup": 4
},
{
"id": "jvasp-52849",
"created_at": "2022-09-04T14:36:57.688242Z",
"updated_at": "2022-09-04T14:36:57.688267Z",
"structure_string": "Al10 H2 O16\n1.0\n2.871254 -4.973159 -0.000000\n2.871254 4.973159 -0.000000\n-0.000000 0.000000 8.729250\nAl H O\n10 2 16\ndirect\n0.826506 0.653013 0.121982 Al\n0.666666 0.333332 0.452890 Al\n0.666666 0.333332 0.826768 Al\n0.333332 0.666666 0.326768 Al\n0.653013 0.826506 0.621982 Al\n0.333332 0.666666 0.952890 Al\n0.173492 0.346985 0.621982 Al\n0.346985 0.173492 0.121982 Al\n0.826507 0.173492 0.121982 Al\n0.173492 0.826507 0.621982 Al\n0.000000 0.000000 0.138427 H\n0.000000 0.000000 0.638427 H\n0.170253 0.340507 0.220481 O\n0.340507 0.170253 0.720481 O\n0.829746 0.170253 0.720481 O\n0.829745 0.659491 0.720481 O\n0.659491 0.829745 0.220481 O\n0.170253 0.829746 0.220481 O\n0.966756 0.483378 0.986930 O\n0.000000 0.000000 0.021395 O\n0.516621 0.033242 0.986930 O\n0.033242 0.516621 0.486930 O\n0.483378 0.516620 0.486930 O\n0.483378 0.966756 0.486930 O\n0.666666 0.333332 0.239041 O\n0.000000 0.000000 0.521395 O\n0.516620 0.483378 0.986930 O\n0.333332 0.666666 0.739041 O\n",
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"volume": 249.29345983839247,
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"formula_full": "Al10 H2 O16",
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"spacegroup": 186
},
{
"id": "jvasp-43061",
"created_at": "2022-09-04T14:38:10.843035Z",
"updated_at": "2022-09-04T14:38:10.843048Z",
"structure_string": "Li12 Bi4 S12\n1.0\n8.128440 0.000000 -0.000000\n0.000000 8.128440 -0.000000\n-0.000000 -0.000000 8.128440\nLi Bi S\n12 4 12\ndirect\n0.022396 0.977604 0.477604 Li\n0.184544 0.684544 0.815456 Li\n0.204248 0.295752 0.704248 Li\n0.295752 0.704248 0.204248 Li\n0.315456 0.315456 0.315456 Li\n0.477604 0.022396 0.977604 Li\n0.522396 0.522396 0.522396 Li\n0.684544 0.815456 0.184544 Li\n0.704248 0.204248 0.295752 Li\n0.795752 0.795752 0.795752 Li\n0.815456 0.184544 0.684544 Li\n0.977604 0.477604 0.022396 Li\n0.919106 0.580894 0.419106 Bi\n0.580894 0.419106 0.919106 Bi\n0.419106 0.919106 0.580894 Bi\n0.080894 0.080894 0.080894 Bi\n0.993230 0.748835 0.121939 S\n0.121939 0.993230 0.748835 S\n0.251165 0.621939 0.506770 S\n0.248835 0.378061 0.006770 S\n0.378061 0.006770 0.248835 S\n0.506770 0.251165 0.621939 S\n0.493230 0.751165 0.878061 S\n0.621939 0.506770 0.251165 S\n0.751165 0.878061 0.493230 S\n0.748835 0.121939 0.993230 S\n0.878061 0.493230 0.751165 S\n0.006770 0.248835 0.378061 S\n",
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"spacegroup": 198
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{
"id": "jvasp-40657",
"created_at": "2022-09-04T14:37:57.820130Z",
"updated_at": "2022-09-04T14:37:57.820159Z",
"structure_string": "Li4 Mn2 Nb3 Cr3 O16\n1.0\n5.953223 -0.030623 0.043563\n-3.003128 5.201626 -0.000072\n0.074191 0.042702 9.844913\nLi Mn Nb Cr O\n4 2 3 3 16\ndirect\n0.315249 0.657646 0.901668 Li\n0.038764 0.019386 0.000722 Li\n0.021885 0.010945 0.492056 Li\n0.671912 0.335966 0.385987 Li\n0.316726 0.658373 0.485479 Mn\n0.670830 0.335415 0.006383 Mn\n0.664896 0.832455 0.213347 Nb\n0.812503 0.654305 0.714788 Nb\n0.812503 0.158229 0.714783 Nb\n0.326511 0.163268 0.713011 Cr\n0.179782 0.837350 0.215625 Cr\n0.179785 0.342448 0.215626 Cr\n0.333351 0.166676 0.108438 O\n0.855962 0.691063 0.101625 O\n0.650056 0.325039 0.596010 O\n0.496621 0.021038 0.832304 O\n0.496612 0.475627 0.832299 O\n0.667233 0.833627 0.593681 O\n0.492134 0.518073 0.334610 O\n0.044046 0.522038 0.329900 O\n0.150485 0.313564 0.603604 O\n-0.004011 -0.001984 0.820947 O\n0.013519 0.006775 0.312679 O\n0.339898 0.669950 0.102031 O\n0.954170 0.477105 0.840390 O\n0.150487 0.836940 0.603604 O\n0.492129 0.974083 0.334612 O\n0.855958 0.164907 0.101628 O\n",
"nsites": 28,
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],
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"density_atomic": 0.0921252221312466,
"volume": 303.93413825488176,
"volume_molar": 6.5369077226435675,
"formula_full": "Li4 Mn2 Nb3 Cr3 O16",
"formula_reduced": "Li4Mn2Nb3Cr3O16",
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{
"id": "jvasp-57519",
"created_at": "2022-09-04T14:37:29.275519Z",
"updated_at": "2022-09-04T14:37:29.275529Z",
"structure_string": "Li4 Al4 Si4 O16\n1.0\n4.953094 0.000000 0.000000\n0.000000 6.582106 0.000000\n0.000000 0.000000 10.059460\nLi Al Si O\n4 4 4 16\ndirect\n0.255991 0.988741 0.350979 Li\n0.755991 0.488741 0.149021 Li\n0.755991 0.011260 0.649021 Li\n0.255991 0.511260 0.850979 Li\n0.751718 0.510799 0.672681 Al\n0.251719 0.010799 0.827319 Al\n0.251719 0.489202 0.327319 Al\n0.751718 0.989202 0.172681 Al\n0.750801 0.726936 0.408780 Si\n0.750801 0.773065 0.908780 Si\n0.250802 0.226936 0.091220 Si\n0.250802 0.273064 0.591220 Si\n0.313116 0.226772 0.931167 O\n0.358325 0.061840 0.661339 O\n0.858325 0.938160 0.338661 O\n0.358325 0.438160 0.161339 O\n0.313116 0.273228 0.431167 O\n0.858325 0.561841 0.838661 O\n0.400324 0.461919 0.668712 O\n0.900323 0.961919 0.831288 O\n0.813116 0.726772 0.568833 O\n0.900323 0.538081 0.331288 O\n0.424122 0.710704 0.380177 O\n0.924122 0.289297 0.619823 O\n0.924122 0.210704 0.119823 O\n0.400324 0.038081 0.168712 O\n0.424122 0.789297 0.880177 O\n0.813116 0.773229 0.068833 O\n",
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{
"id": "jvasp-34638",
"created_at": "2022-09-04T14:36:46.663241Z",
"updated_at": "2022-09-04T14:36:46.663267Z",
"structure_string": "Zn14 S14\n1.0\n1.919642 -3.324917 -0.000000\n1.919642 3.324917 0.000000\n0.000000 -0.000000 44.010072\nZn S\n14 14\ndirect\n0.666667 0.333332 0.857019 Zn\n0.000000 0.000000 0.428850 Zn\n0.333332 0.666667 0.500160 Zn\n0.333332 0.666667 0.714265 Zn\n0.666667 0.333332 0.071092 Zn\n0.666667 0.333332 0.571478 Zn\n0.000000 0.000000 0.999631 Zn\n0.000000 0.000000 0.142673 Zn\n0.666667 0.333332 0.357421 Zn\n0.000000 0.000000 0.285825 Zn\n0.666667 0.333332 0.214249 Zn\n0.333332 0.666667 0.928336 Zn\n0.000000 0.000000 0.785705 Zn\n0.000000 0.000000 0.642776 Zn\n0.666667 0.333332 0.518017 S\n0.000000 0.000000 0.946189 S\n0.666667 0.333332 0.160704 S\n0.333332 0.666667 0.446701 S\n0.000000 0.000000 0.732249 S\n0.000000 0.000000 0.089128 S\n0.333332 0.666667 0.660690 S\n0.666667 0.333332 0.303857 S\n0.666667 0.333332 0.803558 S\n0.666667 0.333332 0.017541 S\n0.000000 0.000000 0.232281 S\n0.000000 0.000000 0.375397 S\n0.000000 0.000000 0.589333 S\n0.333332 0.666667 0.874876 S\n",
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},
{
"id": "jvasp-43896",
"created_at": "2022-09-04T14:36:50.834265Z",
"updated_at": "2022-09-04T14:36:50.834288Z",
"structure_string": "Na12 Co4 O12\n1.0\n0.000000 3.972560 0.004073\n10.944977 0.000000 0.000000\n0.000000 -2.063470 -9.922612\nNa Co O\n12 4 12\ndirect\n0.098247 0.430331 0.634857 Na\n0.278462 0.987628 0.617470 Na\n0.493965 0.231108 0.977261 Na\n0.098247 0.069669 0.134857 Na\n0.278462 0.512372 0.117470 Na\n0.506035 0.731108 0.522739 Na\n0.493965 0.268892 0.477261 Na\n0.721538 0.487628 0.882530 Na\n0.901753 0.930332 0.865143 Na\n0.506035 0.768893 0.022739 Na\n0.721538 0.012372 0.382530 Na\n0.901753 0.569669 0.365143 Na\n0.810277 0.308370 0.244037 Co\n0.810277 0.191630 0.744037 Co\n0.189723 0.808370 0.255963 Co\n0.189723 0.691630 0.755963 Co\n0.033856 0.637872 0.589309 O\n0.229974 0.594009 0.899788 O\n0.033856 0.862128 0.089309 O\n0.361550 0.842360 0.785995 O\n0.229974 0.905991 0.399788 O\n0.361550 0.657640 0.285995 O\n0.638450 0.342360 0.714005 O\n0.770026 0.094009 0.600212 O\n0.638450 0.157640 0.214005 O\n0.966144 0.137872 0.910691 O\n0.770026 0.405991 0.100212 O\n0.966144 0.362128 0.410691 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.7086815083698053,
"density_atomic": 0.06491414043138129,
"volume": 431.33899353713116,
"volume_molar": 9.277086194133336,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.1666940571428572,
"spacegroup": 14
},
{
"id": "jvasp-47626",
"created_at": "2022-09-04T14:36:36.357730Z",
"updated_at": "2022-09-04T14:36:36.357762Z",
"structure_string": "Li4 Nb2 Co6 O16\n1.0\n5.758586 0.000112 -0.000151\n-2.879197 4.986915 0.000303\n0.000194 -0.000339 9.345869\nLi Nb Co O\n4 2 6 16\ndirect\n0.333302 0.666666 0.896365 Li\n0.999857 0.999945 0.996939 Li\n0.000142 0.000087 0.496939 Li\n0.666697 0.333363 0.396365 Li\n0.333433 0.666729 0.495433 Nb\n0.666567 0.333296 0.995433 Nb\n0.831211 0.168905 0.715370 Co\n0.831211 0.662327 0.715370 Co\n0.337795 0.168908 0.715370 Co\n0.168789 0.337693 0.215370 Co\n0.168788 0.831116 0.215370 Co\n0.662204 0.831114 0.215370 Co\n0.325898 0.162957 0.099472 O\n0.836927 0.673953 0.099505 O\n0.666734 0.333379 0.611919 O\n0.517762 0.035413 0.833266 O\n0.517759 0.482367 0.833267 O\n0.674102 0.837061 0.599472 O\n0.482237 0.517652 0.333266 O\n0.035397 0.517704 0.333294 O\n0.163079 0.326072 0.599509 O\n0.000081 0.000049 0.808840 O\n-0.000082 -0.000033 0.308840 O\n0.333266 0.666646 0.111918 O\n0.964603 0.482306 0.833294 O\n0.163073 0.837027 0.599505 O\n0.482240 0.964608 0.333267 O\n0.836921 0.162992 0.099509 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Li-Nb-O",
"density": 5.092890113534454,
"density_atomic": 0.10432433894452928,
"volume": 268.39374477022085,
"volume_molar": 5.7725175361063705,
"formula_full": "Li4 Nb2 Co6 O16",
"formula_reduced": "Li2NbCo3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.0486114357142857,
"spacegroup": 186
}
]
}