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{
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"results": [
{
"id": "jvasp-24984",
"created_at": "2022-09-04T14:38:18.996548Z",
"updated_at": "2022-09-04T14:38:18.996577Z",
"structure_string": "Na4 Cd2 S4 O16\n1.0\n6.167947 -0.001437 2.076695\n0.649808 6.133621 2.076695\n-0.023994 -0.021581 8.649573\nNa Cd S O\n4 2 4 16\ndirect\n0.307457 0.419377 0.436326 Na\n0.692545 0.580622 0.563674 Na\n0.580623 0.692544 0.063675 Na\n0.419378 0.307456 0.936326 Na\n0.933731 0.066269 0.250000 Cd\n0.066270 0.933731 0.750000 Cd\n0.977054 0.403805 0.811015 S\n0.596195 0.022947 0.688986 S\n0.403806 0.977053 0.311015 S\n0.022947 0.596195 0.188986 S\n0.049780 0.228477 0.946739 O\n0.995915 0.687139 0.334403 O\n0.122764 0.580016 0.748566 O\n0.312861 0.004086 0.165598 O\n0.877238 0.419983 0.251435 O\n0.004087 0.312860 0.665597 O\n0.512389 0.254607 0.632965 O\n0.687141 0.995913 0.834403 O\n0.254607 0.512388 0.132965 O\n0.950221 0.771523 0.053261 O\n0.419985 0.877237 0.751435 O\n0.745394 0.487612 0.867036 O\n0.771524 0.950220 0.553261 O\n0.580017 0.122763 0.248566 O\n0.487613 0.745393 0.367036 O\n0.228477 0.049780 0.446740 O\n",
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"volume_molar": 7.592307992825327,
"formula_full": "Na4 Cd2 S4 O16",
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{
"id": "jvasp-45228",
"created_at": "2022-09-04T14:38:04.749053Z",
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"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n0.000000 5.274307 -0.008791\n6.590338 0.000000 0.000000\n0.000000 -0.072664 -8.908998\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.999623 0.514201 0.998992 Na\n0.561190 0.765928 0.838043 Na\n0.500785 0.512277 0.501155 Na\n0.499216 0.012277 0.498845 Na\n0.438811 0.265928 0.161957 Na\n0.000378 0.014200 0.001008 Na\n0.970908 0.262407 0.703443 Fe\n0.029093 0.762407 0.296557 Fe\n0.984055 0.263433 0.343839 P\n0.015947 0.763434 0.656162 P\n0.502371 0.263000 0.845329 C\n0.497631 0.763000 0.154671 C\n0.075980 0.450542 0.251772 O\n0.078992 0.075755 0.253681 O\n0.437550 0.760982 0.294640 O\n0.695639 0.262528 0.362617 O\n0.121631 0.266294 0.500071 O\n0.878370 0.766294 0.499929 O\n0.679249 0.263664 0.947999 O\n0.562451 0.260982 0.705360 O\n0.921009 0.575755 0.746319 O\n0.924022 0.950542 0.748228 O\n0.264407 0.264392 0.885885 O\n0.735594 0.764392 0.114115 O\n0.304362 0.762529 0.637383 O\n0.320753 0.763664 0.052001 O\n",
"nsites": 26,
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],
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"density_atomic": 0.08395865808127094,
"volume": 309.67622153789455,
"volume_molar": 7.1727453697159405,
"formula_full": "Na6 Fe2 P2 C2 O14",
"formula_reduced": "Na3FePCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 11
},
{
"id": "jvasp-44521",
"created_at": "2022-09-04T14:38:09.016542Z",
"updated_at": "2022-09-04T14:38:09.016570Z",
"structure_string": "Na6 Si2 Sb2 C2 O14\n1.0\n0.000000 5.101285 0.065533\n6.965473 0.000000 0.000000\n0.000000 -0.293989 -9.503617\nNa Si Sb C O\n6 2 2 2 14\ndirect\n0.783960 0.250000 0.096326 Na\n0.248068 0.001881 0.249975 Na\n0.248068 0.498119 0.249975 Na\n0.751931 0.501881 0.750026 Na\n0.751931 0.998119 0.750026 Na\n0.216039 0.750000 0.903675 Na\n0.720217 0.250000 0.407635 Si\n0.279782 0.750000 0.592366 Si\n0.246565 0.250000 0.635979 Sb\n0.753434 0.750000 0.364021 Sb\n0.723763 0.750000 0.049914 C\n0.276236 0.250000 0.950086 C\n0.507452 0.250000 0.899956 O\n0.188975 0.937570 0.682947 O\n0.188975 0.562429 0.682947 O\n0.603488 0.750000 0.582223 O\n0.854808 0.250000 0.572175 O\n0.145191 0.750000 0.427826 O\n0.247666 0.250000 0.084803 O\n0.811024 0.437570 0.317053 O\n0.811024 0.062429 0.317053 O\n0.492546 0.750000 0.100045 O\n0.933572 0.750000 0.134854 O\n0.066427 0.250000 0.865147 O\n0.396511 0.250000 0.417777 O\n0.752333 0.750000 0.915198 O\n",
"nsites": 26,
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"elements": [
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"O"
],
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"density_atomic": 0.07702413725009591,
"volume": 337.5565235554472,
"volume_molar": 7.81851115118138,
"formula_full": "Na6 Si2 Sb2 C2 O14",
"formula_reduced": "Na3SiSbCO7",
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{
"id": "jvasp-19186",
"created_at": "2022-09-04T14:38:30.515153Z",
"updated_at": "2022-09-04T14:38:30.515181Z",
"structure_string": "Ta4 V2 Zn4 O16\n1.0\n5.296652 -0.000060 -0.015882\n-0.000132 5.921420 -0.001893\n-0.045811 -2.957251 9.543388\nTa V Zn O\n4 2 4 16\ndirect\n0.736049 0.732559 0.773620 Ta\n0.761935 0.959600 0.227760 Ta\n0.261944 0.270657 0.227767 Ta\n0.236057 0.043658 0.773632 Ta\n0.748965 0.361742 0.000691 V\n0.248971 0.641510 0.000693 V\n0.268601 0.872790 0.434985 Zn\n0.229406 0.438572 0.566457 Zn\n0.768616 0.564665 0.434944 Zn\n0.729416 0.130415 0.566411 Zn\n0.431159 0.723996 0.648026 O\n0.860271 0.456372 0.614898 O\n0.637717 0.842136 0.386494 O\n0.137745 0.546831 0.386511 O\n0.360296 0.161096 0.614893 O\n0.066848 0.076560 0.353349 O\n0.086757 0.322548 0.886793 O\n0.923406 0.187768 0.135045 O\n0.911174 0.680697 0.114575 O\n0.586756 0.566838 0.886802 O\n0.574586 0.053428 0.866343 O\n0.931183 0.926619 0.648017 O\n0.423406 0.949810 0.135035 O\n0.074570 0.815513 0.866354 O\n0.411162 0.436411 0.114578 O\n0.566859 0.279249 0.353357 O\n",
"nsites": 26,
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"elements": [
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"V",
"Zn",
"O"
],
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"density": 7.453183397583031,
"density_atomic": 0.08687458564326207,
"volume": 299.282002987217,
"volume_molar": 6.931993649706776,
"formula_full": "Ta4 V2 Zn4 O16",
"formula_reduced": "Ta2VZn2O8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 3.0185316461538463,
"spacegroup": 15
},
{
"id": "jvasp-44457",
"created_at": "2022-09-04T14:38:10.961258Z",
"updated_at": "2022-09-04T14:38:10.961292Z",
"structure_string": "Na6 Mn2 Si2 C2 O14\n1.0\n0.000000 5.213041 -0.046256\n6.414646 0.000000 0.000000\n0.000000 -0.164957 -9.144013\nNa Mn Si C O\n6 2 2 2 14\ndirect\n0.219832 0.750000 0.096357 Na\n0.740556 0.998107 0.260576 Na\n0.740556 0.501894 0.260576 Na\n0.259443 0.498107 0.739424 Na\n0.259443 0.001893 0.739424 Na\n0.780167 0.250000 0.903643 Na\n0.216215 0.250000 0.354720 Mn\n0.783784 0.750000 0.645280 Mn\n0.687249 0.250000 0.572316 Si\n0.312751 0.750000 0.427684 Si\n0.282729 0.250000 0.054260 C\n0.717270 0.750000 0.945740 C\n0.487400 0.750000 0.894328 O\n0.749379 0.047230 0.679458 O\n0.749379 0.452771 0.679458 O\n0.370667 0.250000 0.542056 O\n0.160806 0.750000 0.580847 O\n0.839193 0.250000 0.419153 O\n0.764969 0.750000 0.084606 O\n0.250620 0.547230 0.320542 O\n0.250620 0.952771 0.320542 O\n0.512599 0.250000 0.105672 O\n0.086457 0.250000 0.143782 O\n0.913542 0.750000 0.856218 O\n0.629332 0.750000 0.457944 O\n0.235030 0.250000 0.915394 O\n",
"nsites": 26,
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],
"chemical_system": "C-Mn-Na-O-Si",
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"volume": 305.8230264771246,
"volume_molar": 7.083497358055582,
"formula_full": "Na6 Mn2 Si2 C2 O14",
"formula_reduced": "Na3MnSiCO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "jvasp-54936",
"created_at": "2022-09-04T14:38:30.205530Z",
"updated_at": "2022-09-04T14:38:30.205544Z",
"structure_string": "Ca10 Si4 N12\n1.0\n5.703359 0.009557 0.872170\n2.506630 5.123009 0.872170\n0.002734 0.001709 12.757650\nCa Si N\n10 4 12\ndirect\n0.805266 0.325322 0.000825 Ca\n0.381656 0.618344 0.250000 Ca\n0.239240 0.067335 0.783947 Ca\n0.618343 0.381657 0.750000 Ca\n0.674678 0.194734 0.499175 Ca\n0.325321 0.805267 0.500825 Ca\n0.067335 0.239241 0.283946 Ca\n0.194733 0.674679 0.999175 Ca\n0.760759 0.932665 0.216054 Ca\n0.932664 0.760760 0.716054 Ca\n0.647601 0.906325 0.923661 Si\n0.906324 0.647603 0.423661 Si\n0.352398 0.093676 0.076339 Si\n0.093675 0.352398 0.576339 Si\n0.657406 0.791443 0.062380 N\n0.691667 0.610051 0.351916 N\n0.014584 0.100846 0.627553 N\n0.791442 0.657407 0.562380 N\n0.100846 0.014585 0.127553 N\n0.308332 0.389950 0.648084 N\n0.208557 0.342594 0.437620 N\n0.899153 0.985416 0.872447 N\n0.610050 0.691668 0.851916 N\n0.342592 0.208558 0.937620 N\n0.985415 0.899155 0.372447 N\n0.389949 0.308333 0.148084 N\n",
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"elements": [
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],
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"volume": 372.4350254584304,
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"formula_full": "Ca10 Si4 N12",
"formula_reduced": "Ca5(SiN3)2",
"formula_anonymous": "A2B5C6",
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{
"id": "jvasp-55688",
"created_at": "2022-09-04T14:38:10.749312Z",
"updated_at": "2022-09-04T14:38:10.749341Z",
"structure_string": "Tl2 B12 H12\n1.0\n6.529639 -0.000000 3.769889\n2.176547 6.156203 3.769889\n-0.000000 -0.000000 7.539778\nTl B H\n2 12 12\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750001 0.750000 0.750000 Tl\n0.218256 0.781744 0.052514 B\n0.947486 0.781744 0.218255 B\n0.218255 0.052514 0.947486 B\n0.947486 0.218255 0.052514 B\n0.052515 0.947485 0.218255 B\n0.781745 0.218255 0.947486 B\n0.052515 0.781744 0.947486 B\n0.781745 0.052514 0.218255 B\n0.947486 0.052514 0.781745 B\n0.218256 0.947485 0.781745 B\n0.052515 0.218255 0.781745 B\n0.781745 0.947485 0.052514 B\n0.907147 0.626864 0.373136 H\n0.373136 0.092853 0.907147 H\n0.907147 0.373136 0.092853 H\n0.092854 0.907147 0.373136 H\n0.626864 0.373136 0.907147 H\n0.092853 0.626864 0.907147 H\n0.626864 0.092853 0.373136 H\n0.907147 0.092853 0.626864 H\n0.373137 0.907147 0.626864 H\n0.626864 0.907147 0.092853 H\n0.373137 0.626864 0.092853 H\n0.092853 0.373136 0.626864 H\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Tl2 B12 H12",
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},
{
"id": "jvasp-26783",
"created_at": "2022-09-04T14:38:29.845681Z",
"updated_at": "2022-09-04T14:38:29.845707Z",
"structure_string": "Th4 P4 O18\n1.0\n5.893823 0.002406 -0.000000\n-1.461280 5.709800 -0.000000\n0.000000 0.000000 12.983574\nTh P O\n4 4 18\ndirect\n0.291986 0.708014 0.572148 Th\n0.708014 0.291986 0.427852 Th\n0.208014 0.791986 0.072148 Th\n0.791986 0.208015 0.927852 Th\n0.389342 0.610658 0.858639 P\n0.110658 0.889342 0.358640 P\n0.610658 0.389343 0.141360 P\n0.889342 0.110658 0.641360 P\n0.149645 0.515451 0.915397 O\n0.853756 0.146245 0.756038 O\n0.500000 0.500000 0.500000 O\n0.551739 0.448261 0.876054 O\n0.515451 0.149646 0.084602 O\n0.353756 0.646244 0.743961 O\n0.350354 0.984549 0.415398 O\n0.948261 0.051740 0.376054 O\n0.649645 0.015452 0.584602 O\n0.850354 0.484549 0.084602 O\n0.448261 0.551739 0.123945 O\n0.015451 0.649646 0.415398 O\n0.484549 0.850355 0.915397 O\n0.146244 0.853756 0.243962 O\n0.984548 0.350355 0.584602 O\n0.051739 0.948261 0.623945 O\n0.646244 0.353756 0.256038 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 26,
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"elements": [
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],
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"volume": 436.97602871927023,
"volume_molar": 10.121273668050954,
"formula_full": "Th4 P4 O18",
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"spacegroup": 64
},
{
"id": "jvasp-46241",
"created_at": "2022-09-04T14:38:05.265594Z",
"updated_at": "2022-09-04T14:38:05.265621Z",
"structure_string": "Li12 Cr2 O12\n1.0\n5.566580 -0.000393 0.001930\n-2.782928 4.850390 0.015571\n-0.003788 -0.159589 10.630100\nLi Cr O\n12 2 12\ndirect\n0.394016 0.376971 0.724012 Li\n0.388459 0.380732 0.150632 Li\n0.982965 0.376972 0.224008 Li\n0.713295 0.703341 0.260183 Li\n0.992277 0.380729 0.650631 Li\n0.327354 0.653684 0.409485 Li\n0.673971 0.318720 0.909053 Li\n0.326339 0.653677 0.909481 Li\n0.644760 0.318730 0.409049 Li\n0.581761 0.974207 0.713962 Li\n0.990053 0.703336 0.760184 Li\n0.392452 0.974208 0.213960 Li\n-0.002677 -0.003049 0.005059 Cr\n-0.000365 -0.003045 0.505061 Cr\n0.286393 0.283145 0.958582 O\n0.996751 0.283144 0.458584 O\n0.716984 0.714025 0.453248 O\n0.348293 0.641383 0.236227 O\n0.690887 0.338992 0.735475 O\n0.019289 0.013248 0.162918 O\n-0.006036 0.013246 0.662920 O\n0.293099 0.641384 0.736224 O\n0.648117 0.338992 0.235469 O\n0.709946 0.992396 0.958581 O\n-0.002948 0.714022 0.953247 O\n0.282457 0.992408 0.458584 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.1943123634683253,
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"volume": 287.01669190223254,
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"formula_full": "Li12 Cr2 O12",
"formula_reduced": "Li6CrO6",
"formula_anonymous": "AB6C6",
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"spacegroup": 9
},
{
"id": "jvasp-46700",
"created_at": "2022-09-04T14:38:05.001614Z",
"updated_at": "2022-09-04T14:38:05.001627Z",
"structure_string": "Li12 Mn2 O4 F8\n1.0\n5.541933 0.055978 -0.019391\n-2.261672 -6.597883 0.002325\n-0.030842 0.007708 -8.250604\nLi Mn O F\n12 2 4 8\ndirect\n0.978475 0.006736 0.346201 Li\n0.587314 0.178625 0.159412 Li\n0.307324 0.329004 0.297214 Li\n0.693479 0.170773 0.796266 Li\n0.587961 0.678509 0.339629 Li\n0.020529 0.494013 0.846201 Li\n-0.020529 0.505986 0.153799 Li\n0.412039 0.321490 0.660371 Li\n0.306521 0.829226 0.203734 Li\n0.692676 0.670995 0.702786 Li\n0.412685 0.821374 0.840587 Li\n0.021525 0.993263 0.653799 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.227544 0.076358 0.182008 O\n0.771907 0.423878 0.681663 O\n0.228093 0.576121 0.318337 O\n0.772456 0.923641 0.817992 O\n0.668507 0.438436 0.273647 F\n0.853174 0.292723 0.004025 F\n0.853226 0.792818 0.495413 F\n0.667933 0.938582 0.225870 F\n0.332067 0.061416 0.774130 F\n0.146774 0.207181 0.504587 F\n0.146826 0.707276 -0.004025 F\n0.331492 0.561563 0.726353 F\n",
"nsites": 26,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.2598697483909502,
"density_atomic": 0.08648126005148234,
"volume": 300.64316806348785,
"volume_molar": 6.963521063887156,
"formula_full": "Li12 Mn2 O4 F8",
"formula_reduced": "Li6Mn(OF2)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 14
},
{
"id": "jvasp-44539",
"created_at": "2022-09-04T14:38:30.631831Z",
"updated_at": "2022-09-04T14:38:30.631859Z",
"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n0.000000 5.619550 0.006728\n7.454435 0.000000 0.000000\n0.000000 -0.154499 -10.034958\nK Sr P C O\n6 2 2 2 14\ndirect\n0.757888 0.250000 0.082032 K\n0.251902 0.002329 0.249026 K\n0.251902 0.497671 0.249026 K\n0.748098 0.502329 0.750974 K\n0.748098 0.997670 0.750974 K\n0.242111 0.750000 0.917968 K\n0.773753 0.750000 0.378155 Sr\n0.226247 0.250000 0.621845 Sr\n0.298496 0.750000 0.591085 P\n0.701504 0.250000 0.408915 P\n0.747874 0.750000 0.074303 C\n0.252126 0.250000 0.925697 C\n0.446632 0.250000 0.856408 O\n0.211160 0.919678 0.666604 O\n0.211160 0.580321 0.666604 O\n0.575848 0.750000 0.591127 O\n0.791918 0.250000 0.556819 O\n0.208082 0.750000 0.443181 O\n0.263106 0.250000 0.054900 O\n0.788840 0.419678 0.333396 O\n0.788840 0.080322 0.333396 O\n0.553368 0.750000 0.143592 O\n0.953603 0.750000 0.136164 O\n0.046397 0.250000 0.863836 O\n0.424152 0.250000 0.408873 O\n0.736894 0.750000 0.945100 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Sr",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sr",
"density": 2.8433562452191223,
"density_atomic": 0.06185139829439443,
"volume": 420.3623639395776,
"volume_molar": 9.736466637886481,
"formula_full": "K6 Sr2 P2 C2 O14",
"formula_reduced": "K3SrPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.946250793076923,
"spacegroup": 11
},
{
"id": "jvasp-43039",
"created_at": "2022-09-04T14:38:05.272309Z",
"updated_at": "2022-09-04T14:38:05.272334Z",
"structure_string": "Li6 Cr2 Si2 C2 O14\n1.0\n0.000000 4.964905 0.016574\n6.376795 0.000000 0.000000\n0.000000 -0.717016 -8.234738\nLi Cr Si C O\n6 2 2 2 14\ndirect\n0.219352 0.749999 0.109002 Li\n0.756628 0.971322 0.287360 Li\n0.756628 0.528677 0.287360 Li\n0.243371 0.471323 0.712641 Li\n0.243371 0.028677 0.712641 Li\n0.780647 0.250000 0.890999 Li\n0.197227 0.250000 0.320997 Cr\n0.802771 0.749999 0.679004 Cr\n0.718423 0.250000 0.579259 Si\n0.281575 0.749999 0.420741 Si\n0.306515 0.250000 0.032927 C\n0.693483 0.749999 0.967074 C\n0.510959 0.749999 0.843830 O\n0.824548 0.054849 0.698975 O\n0.824548 0.445150 0.698975 O\n0.383717 0.250000 0.545043 O\n0.157464 0.749999 0.596606 O\n0.842534 0.250000 0.403395 O\n0.628690 0.749999 0.113658 O\n0.175450 0.554849 0.301026 O\n0.175450 0.945150 0.301026 O\n0.489040 0.250000 0.156171 O\n0.057166 0.250000 0.070085 O\n0.942833 0.749999 0.929916 O\n0.616281 0.749999 0.454958 O\n0.371308 0.250000 0.886343 O\n",
"nsites": 26,
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"elements": [
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"O"
],
"chemical_system": "C-Cr-Li-O-Si",
"density": 2.8658473342191315,
"density_atomic": 0.09975540052977966,
"volume": 260.6375179881946,
"volume_molar": 6.036907002545922,
"formula_full": "Li6 Cr2 Si2 C2 O14",
"formula_reduced": "Li3CrSiCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.9369861923076925,
"spacegroup": 11
}
]
}