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{
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"results": [
{
"id": "jvasp-113173",
"created_at": "2022-09-04T14:38:44.912687Z",
"updated_at": "2022-09-04T14:38:44.912707Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.250452 -0.080429 -0.000000\n0.748302 9.388261 -0.000001\n-0.000000 -0.000001 6.114365\nLi Mn P O\n4 4 4 16\ndirect\n0.169206 0.927938 0.640924 Li\n0.330792 0.572062 0.140924 Li\n0.669206 0.427938 0.859077 Li\n0.830792 0.072062 0.359076 Li\n0.222868 0.330518 0.609004 Mn\n0.277130 0.169482 0.109003 Mn\n0.722868 0.830518 0.890997 Mn\n0.777130 0.669482 0.390998 Mn\n0.260568 0.633432 0.651749 P\n0.239431 0.866568 0.151748 P\n0.760567 0.133432 0.848252 P\n0.739432 0.366568 0.348253 P\n0.485832 0.763560 0.165415 O\n0.492284 0.729192 0.646418 O\n0.507717 0.270808 0.353583 O\n0.785194 0.023355 0.660205 O\n0.261779 0.953305 0.938249 O\n0.214805 0.976644 0.339795 O\n0.285194 0.523355 0.839795 O\n0.992283 0.229192 0.853583 O\n0.985831 0.263560 0.334586 O\n0.014169 0.736440 0.665415 O\n0.714805 0.476644 0.160205 O\n0.761779 0.453305 0.561751 O\n0.738219 0.046695 0.061751 O\n0.007716 0.770808 0.146417 O\n0.238219 0.546695 0.438249 O\n0.514169 0.236440 0.834587 O\n",
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"elements": [
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"Mn",
"P",
"O"
],
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"density": 3.4524833314741263,
"density_atomic": 0.0927886557579234,
"volume": 301.761026402293,
"volume_molar": 6.490169203131017,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.546420963054187,
"spacegroup": 14
},
{
"id": "jvasp-117127",
"created_at": "2022-09-04T14:38:48.150033Z",
"updated_at": "2022-09-04T14:38:48.150059Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.688860 0.000344 3.513959\n6.087900 2.770978 3.513959\n-0.012024 -0.002608 12.443362\nLi Mn Co O\n8 2 4 14\ndirect\n0.000001 -0.000000 0.500000 Li\n0.296058 0.296058 0.058961 Li\n0.573907 0.573904 0.646207 Li\n0.426095 0.426094 0.353793 Li\n0.703944 0.703941 0.941039 Li\n0.871898 0.871896 0.186324 Li\n0.128104 0.128102 0.813676 Li\n0.500000 0.500000 0.000000 Li\n0.356440 0.356438 0.715490 Mn\n0.643562 0.643560 0.284510 Mn\n0.784216 0.784213 0.572530 Co\n0.068331 0.068331 0.142717 Co\n0.931671 0.931668 0.857283 Co\n0.215786 0.215785 0.427470 Co\n0.893558 0.893557 0.021457 O\n0.955763 0.955760 0.681959 O\n0.241571 0.241570 0.258339 O\n0.526226 0.526224 0.822046 O\n0.382208 0.382207 0.546491 O\n0.667533 0.667532 0.121797 O\n0.809292 0.809290 0.406841 O\n0.106444 0.106442 0.978543 O\n0.044239 0.044239 0.318041 O\n0.332469 0.332466 0.878203 O\n0.617794 0.617792 0.453509 O\n0.473776 0.473775 0.177954 O\n0.758431 0.758429 0.741661 O\n0.190710 0.190709 0.593159 O\n",
"nsites": 28,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
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"density": 4.498976830032166,
"density_atomic": 0.12135380894782578,
"volume": 230.73029386360813,
"volume_molar": 4.962465383010044,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.557236681527094,
"spacegroup": 12
},
{
"id": "jvasp-119273",
"created_at": "2022-09-04T14:38:47.019479Z",
"updated_at": "2022-09-04T14:38:47.019509Z",
"structure_string": "Li4 Ni6 Sn2 O16\n1.0\n5.810193 0.042623 -0.011131\n-0.044806 5.952090 0.210269\n0.015788 -0.004513 8.315877\nLi Ni Sn O\n4 6 2 16\ndirect\n0.000026 0.238422 0.119194 Li\n0.500020 0.738425 0.619192 Li\n-0.000020 0.761577 0.880808 Li\n0.499973 0.261576 0.380807 Li\n0.250000 0.750000 0.250002 Ni\n-0.000003 0.499999 0.500000 Ni\n0.749997 0.250000 0.750001 Ni\n0.750000 0.749999 0.250001 Ni\n0.500002 0.000002 -0.000000 Ni\n0.250001 0.250002 0.750001 Ni\n-0.000000 -0.000005 0.500001 Sn\n0.500000 0.500002 -0.000001 Sn\n0.000015 0.966410 0.251791 O\n0.731339 0.764906 0.016730 O\n0.231334 0.264902 0.516731 O\n0.499985 0.533591 0.248209 O\n-0.000012 0.033592 0.748211 O\n0.500010 0.466408 0.751790 O\n0.268666 0.235097 0.983270 O\n0.500073 0.029455 0.764758 O\n0.731347 0.235202 0.983304 O\n0.231343 0.735199 0.483306 O\n0.499937 0.970551 0.235243 O\n-0.000076 0.470545 0.735245 O\n0.768650 0.264795 0.516697 O\n0.000064 0.529451 0.264756 O\n0.768660 0.735094 0.483269 O\n0.268658 0.764805 0.016693 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Ni",
"Sn",
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],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.042288147325939,
"density_atomic": 0.09735445462756794,
"volume": 287.60882187789707,
"volume_molar": 6.185788604165941,
"formula_full": "Li4 Ni6 Sn2 O16",
"formula_reduced": "Li2Ni3SnO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-119296",
"created_at": "2022-09-04T14:38:48.837352Z",
"updated_at": "2022-09-04T14:38:48.837366Z",
"structure_string": "Mo4 P4 O20\n1.0\n6.459234 -0.000000 0.000000\n0.000000 7.215432 0.000000\n0.000000 -0.000000 7.329640\nMo P O\n4 4 20\ndirect\n0.250000 0.240880 0.880138 Mo\n0.750000 0.740879 0.619862 Mo\n0.250000 0.259120 0.380138 Mo\n0.750000 0.759120 0.119862 Mo\n0.250000 0.636494 0.122153 P\n0.750000 0.136494 0.377847 P\n0.250000 0.863506 0.622153 P\n0.750000 0.363506 0.877847 P\n0.250000 -0.020084 0.800174 O\n0.750000 0.687526 0.367609 O\n0.250000 0.990736 0.452251 O\n0.441891 0.738500 0.618574 O\n0.250000 0.312474 0.632391 O\n0.058109 0.738500 0.618574 O\n0.558109 0.261500 0.381426 O\n0.250000 0.509263 0.952251 O\n0.250000 0.520084 0.300174 O\n0.250000 0.187526 0.132391 O\n0.441891 0.761500 0.118574 O\n0.058109 0.761500 0.118574 O\n0.750000 0.479915 0.699826 O\n0.750000 0.490736 0.047749 O\n0.558109 0.238500 0.881426 O\n0.941891 0.238500 0.881426 O\n0.750000 0.812473 0.867609 O\n0.750000 0.009263 0.547749 O\n0.750000 0.020084 0.199826 O\n0.941891 0.261500 0.381426 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 4.023149471389054,
"density_atomic": 0.08196567705124012,
"volume": 341.6064016953834,
"volume_molar": 7.347149412595362,
"formula_full": "Mo4 P4 O20",
"formula_reduced": "MoPO5",
"formula_anonymous": "ABC5",
"energy_above_hull": 3.1154584142857145,
"spacegroup": 62
},
{
"id": "jvasp-112987",
"created_at": "2022-09-04T14:38:46.262482Z",
"updated_at": "2022-09-04T14:38:46.262508Z",
"structure_string": "Mg8 Si4 S16\n1.0\n5.943260 -0.000000 0.000000\n0.000000 7.427712 0.000000\n-0.000000 -0.000000 12.710147\nMg Si S\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.491886 0.750000 0.230501 Mg\n0.008114 0.750000 0.730501 Mg\n0.508114 0.250000 0.769499 Mg\n0.991886 0.250000 0.269499 Mg\n0.407250 0.250000 0.089617 Si\n0.092750 0.250000 0.589617 Si\n0.592750 0.750000 0.910383 Si\n0.907250 0.750000 0.410383 Si\n0.251930 0.022862 0.166753 S\n0.248070 0.477138 0.666753 S\n0.251930 0.477138 0.166753 S\n0.248070 0.022862 0.666753 S\n0.748070 0.977137 0.833248 S\n0.751930 0.522862 0.333248 S\n0.260145 0.250000 0.934062 S\n0.236487 0.750000 0.907589 S\n0.739855 0.750000 0.065939 S\n0.760145 0.750000 0.565939 S\n0.763513 0.250000 0.092411 S\n0.736487 0.250000 0.592412 S\n0.751930 0.977137 0.333248 S\n0.263513 0.750000 0.407589 S\n0.239855 0.250000 0.434062 S\n0.748070 0.522862 0.833248 S\n",
"nsites": 28,
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"elements": [
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"S"
],
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"density": 2.426265408818871,
"density_atomic": 0.049903116884654874,
"volume": 561.0871975135075,
"volume_molar": 12.067664578786658,
"formula_full": "Mg8 Si4 S16",
"formula_reduced": "Mg2SiS4",
"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-116967",
"created_at": "2022-09-04T14:38:48.671558Z",
"updated_at": "2022-09-04T14:38:48.671588Z",
"structure_string": "Zn8 B4 O16\n1.0\n3.183771 -0.000000 0.000000\n0.000000 9.336396 0.000000\n-0.000000 0.000000 9.412232\nZn B O\n8 4 16\ndirect\n0.250000 0.069172 0.120304 Zn\n0.750000 0.930829 0.879696 Zn\n0.750000 0.569172 0.379696 Zn\n0.250000 0.430828 0.620304 Zn\n0.250000 0.693619 0.106259 Zn\n0.750000 0.306382 0.893741 Zn\n0.750000 0.193618 0.393741 Zn\n0.250000 0.806382 0.606259 Zn\n0.250000 0.121714 0.661003 B\n0.750000 0.878287 0.338997 B\n0.750000 0.621714 0.838997 B\n0.250000 0.378286 0.161003 B\n0.750000 0.383458 0.486807 O\n0.250000 0.616542 0.513193 O\n0.250000 0.126819 0.515329 O\n0.750000 0.873181 0.484670 O\n0.750000 0.626819 0.984670 O\n0.250000 0.373181 0.015330 O\n0.250000 0.990241 0.729148 O\n0.750000 0.748060 0.760734 O\n0.750000 0.490240 0.770851 O\n0.250000 0.509760 0.229148 O\n0.250000 0.248060 0.739266 O\n0.750000 0.751940 0.260734 O\n0.750000 0.116542 0.986807 O\n0.250000 0.251940 0.239266 O\n0.750000 0.009760 0.270852 O\n0.250000 0.883458 0.013193 O\n",
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"elements": [
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],
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"density": 4.881740316698915,
"density_atomic": 0.10007931437742557,
"volume": 279.7780957451866,
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"formula_full": "Zn8 B4 O16",
"formula_reduced": "Zn2BO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-117174",
"created_at": "2022-09-04T14:38:48.665187Z",
"updated_at": "2022-09-04T14:38:48.665212Z",
"structure_string": "Y4 Ga18 Ir6\n1.0\n7.572701 0.004755 0.000000\n-3.774928 6.564735 0.000000\n-0.000000 0.000000 9.517489\nY Ga Ir\n4 18 6\ndirect\n0.997272 0.669326 0.250000 Y\n0.002728 0.330674 0.750000 Y\n0.669326 0.997272 0.250000 Y\n0.330674 0.002728 0.750000 Y\n0.453618 0.661104 0.750000 Ga\n0.546382 0.338896 0.250000 Ga\n0.661104 0.453618 0.750000 Ga\n0.338896 0.546382 0.250000 Ga\n0.332039 0.332039 0.932361 Ga\n0.667961 0.667961 0.067639 Ga\n0.667961 0.667961 0.432361 Ga\n0.332039 0.332039 0.567639 Ga\n0.334569 0.999059 0.080820 Ga\n0.665431 0.000941 0.580820 Ga\n0.999059 0.334570 0.419180 Ga\n0.334569 0.999059 0.419180 Ga\n0.000940 0.665430 0.580820 Ga\n0.000940 0.665430 0.919180 Ga\n0.999059 0.334570 0.080820 Ga\n0.870960 0.870960 0.750000 Ga\n0.129040 0.129040 0.250000 Ga\n0.665431 0.000941 0.919180 Ga\n0.000000 0.000000 0.000000 Ir\n0.671073 0.328927 -0.000000 Ir\n0.328926 0.671073 -0.000000 Ir\n0.328926 0.671073 0.500000 Ir\n0.671073 0.328927 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
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],
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"volume": 473.3116289287694,
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"formula_full": "Y4 Ga18 Ir6",
"formula_reduced": "Y2(Ga3Ir)3",
"formula_anonymous": "A2B3C9",
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},
{
"id": "jvasp-112808",
"created_at": "2022-09-04T14:38:44.325137Z",
"updated_at": "2022-09-04T14:38:44.325166Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n4.981318 -0.000002 -0.000017\n-0.000000 10.380751 0.001023\n0.000026 -0.000703 6.714223\nLi V Si O\n4 4 4 16\ndirect\n0.242549 0.153069 0.502120 Li\n0.742549 0.346930 0.002119 Li\n0.242549 0.653067 0.997880 Li\n0.742548 0.846929 0.497879 Li\n0.744619 0.333323 0.509690 V\n0.244619 0.666675 0.490308 V\n0.244618 0.166674 0.009692 V\n0.744619 0.833324 0.990306 V\n0.249748 0.908037 0.243734 Si\n0.749748 0.591961 0.743732 Si\n0.249748 0.408036 0.256266 Si\n0.749749 0.091962 0.756265 Si\n0.119570 0.334693 0.451652 O\n0.619571 0.165305 0.951652 O\n0.129851 0.840628 0.446948 O\n0.629853 0.659371 0.946947 O\n0.129853 0.340627 0.053052 O\n0.629852 0.159369 0.553051 O\n0.575298 0.880187 0.235927 O\n0.684218 0.436992 0.740893 O\n0.575297 0.380188 0.264073 O\n0.075298 0.119811 0.764072 O\n0.684216 0.936990 0.759106 O\n0.184217 0.563007 0.259107 O\n0.619570 0.665304 0.548347 O\n0.184216 0.063007 0.240893 O\n0.075298 0.619811 0.735926 O\n0.119570 0.834693 0.048347 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08064718710762266,
"volume": 347.19127850837936,
"volume_molar": 7.467266963649369,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.544000971428572,
"spacegroup": 33
},
{
"id": "jvasp-116906",
"created_at": "2022-09-04T14:38:47.742625Z",
"updated_at": "2022-09-04T14:38:47.742656Z",
"structure_string": "Li4 V2 Fe2 P4 O16\n1.0\n4.687853 -0.009043 0.003367\n0.009010 10.191387 -0.001666\n0.003931 -0.000766 5.963939\nLi V Fe P O\n4 2 2 4 16\ndirect\n0.002107 0.002179 -0.001042 Li\n0.001831 0.002420 0.500957 Li\n0.499970 0.495899 0.001766 Li\n0.499855 0.495611 0.498018 Li\n0.514178 0.775239 0.250142 V\n0.482869 0.226455 0.750381 V\n0.979615 0.272376 0.249557 Fe\n0.028400 0.720709 0.750185 Fe\n0.078211 0.587619 0.250005 P\n0.916351 0.404755 0.749949 P\n0.584475 0.910349 0.750069 P\n0.418837 0.097465 0.250090 P\n0.778151 0.332297 0.957732 O\n0.778353 0.332054 0.542618 O\n0.721545 0.840573 0.958144 O\n0.720826 0.839566 0.542399 O\n0.278120 0.169308 0.456296 O\n0.278191 0.167696 0.042603 O\n0.789675 0.544845 0.749798 O\n0.295290 0.955914 0.251150 O\n0.751426 0.593131 0.249955 O\n0.243613 0.404129 0.750017 O\n0.257817 0.909839 0.750687 O\n0.746405 0.099856 0.249484 O\n0.220726 0.660901 0.045631 O\n0.712837 0.051657 0.748935 O\n0.199886 0.446174 0.250191 O\n0.220427 0.660984 0.454284 O\n",
"nsites": 28,
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"volume": 284.9318494351678,
"volume_molar": 6.128213229663238,
"formula_full": "Li4 V2 Fe2 P4 O16",
"formula_reduced": "Li2VFe(PO4)2",
"formula_anonymous": "ABC2D2E8",
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},
{
"id": "jvasp-116709",
"created_at": "2022-09-04T14:38:44.037269Z",
"updated_at": "2022-09-04T14:38:44.037292Z",
"structure_string": "Cr8 Fe3 Cu1 S16\n1.0\n6.886443 -0.000000 0.000000\n0.000000 9.725987 0.000000\n0.000000 -0.000000 6.886443\nCr Fe Cu S\n8 3 1 16\ndirect\n0.250000 0.748468 0.250074 Cr\n0.750000 0.251463 0.749505 Cr\n0.750000 0.251463 0.250494 Cr\n0.250000 0.748468 0.749926 Cr\n0.500074 0.501532 -0.000000 Cr\n0.999505 -0.001463 0.500000 Cr\n-0.000074 0.501532 -0.000000 Cr\n0.500494 -0.001463 0.500000 Cr\n0.250000 0.374165 0.500000 Fe\n0.750000 0.875835 -0.000000 Fe\n0.750000 0.625000 0.500000 Fe\n0.250000 0.125000 -0.000000 Cu\n0.492779 0.750659 0.500000 S\n0.983326 0.260045 -0.000000 S\n0.250000 0.989955 0.266674 S\n0.750000 0.499342 0.757221 S\n0.250000 0.989955 0.733326 S\n0.750000 0.499342 0.242779 S\n0.994115 0.245429 0.500000 S\n0.750000 0.004571 0.255884 S\n0.505884 0.245429 0.500000 S\n0.007493 0.748331 -0.000000 S\n0.750000 0.004571 0.744115 S\n0.250000 0.501670 0.242507 S\n0.516673 0.260045 -0.000000 S\n0.250000 0.501670 0.757493 S\n0.492506 0.748331 -0.000000 S\n0.007221 0.750659 0.500000 S\n",
"nsites": 28,
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],
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"density": 4.176544439615086,
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"volume": 461.23642679155023,
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"formula_full": "Cr8 Fe3 Cu1 S16",
"formula_reduced": "Cr8Fe3CuS16",
"formula_anonymous": "AB3C8D16",
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},
{
"id": "jvasp-113038",
"created_at": "2022-09-04T14:38:44.338972Z",
"updated_at": "2022-09-04T14:38:44.339000Z",
"structure_string": "Ba2 Ti2 Ge6 O18\n1.0\n6.867752 0.000000 0.000000\n-3.433877 5.947647 0.000000\n-0.000000 -0.000000 10.276863\nBa Ti Ge O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.666666 0.333333 -0.000000 Ti\n0.666666 0.333333 0.500000 Ti\n0.032434 0.444648 0.750000 Ge\n0.032434 0.587787 0.250000 Ge\n0.555352 0.587787 0.750000 Ge\n0.555352 0.967566 0.250000 Ge\n0.412213 0.444648 0.250000 Ge\n0.412213 0.967566 0.750000 Ge\n0.418825 0.109008 0.892919 O\n0.262022 0.873278 0.250000 O\n0.126722 0.737978 0.750000 O\n0.611255 0.737978 0.250000 O\n0.126722 0.388745 0.250000 O\n0.690183 0.581175 0.892919 O\n0.690183 0.581175 0.607081 O\n0.690184 0.109008 0.392919 O\n0.890992 0.309816 0.607081 O\n0.418825 0.109008 0.607081 O\n0.418825 0.309816 0.392919 O\n0.690184 0.109008 0.107081 O\n0.611255 0.873278 0.750000 O\n0.890992 0.581175 0.392919 O\n0.418825 0.309816 0.107081 O\n0.890992 0.581175 0.107081 O\n0.890992 0.309816 0.892919 O\n0.262022 0.388745 0.750000 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ba-Ge-O-Ti",
"density": 4.328448741275435,
"density_atomic": 0.06670181869189942,
"volume": 419.7786589498263,
"volume_molar": 9.028450615142457,
"formula_full": "Ba2 Ti2 Ge6 O18",
"formula_reduced": "BaTi(GeO3)3",
"formula_anonymous": "ABC3D9",
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"spacegroup": 188
},
{
"id": "jvasp-116503",
"created_at": "2022-09-04T14:38:41.822746Z",
"updated_at": "2022-09-04T14:38:41.822774Z",
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"elements": [
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],
"chemical_system": "Co-Li-O",
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"density_atomic": 0.12328827754488986,
"volume": 227.1099942150223,
"volume_molar": 4.884601261305893,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.4820676571428573,
"spacegroup": 12
}
]
}