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{
"id": "jvasp-122491",
"created_at": "2022-09-04T14:38:54.367225Z",
"updated_at": "2022-09-04T14:38:54.367258Z",
"structure_string": "Ba4 Na4 V4 S16\n1.0\n9.428956 0.000000 0.000000\n-0.000000 6.137399 2.170412\n-0.000000 0.050970 12.188568\nBa Na V S\n4 4 4 16\ndirect\n0.882115 0.377103 0.344543 Ba\n0.617886 0.377103 0.844544 Ba\n0.117885 0.622897 0.655457 Ba\n0.382115 0.622897 0.155456 Ba\n0.121442 0.226387 0.022073 Na\n0.378558 0.226387 0.522073 Na\n0.878559 0.773613 0.977927 Na\n0.621442 0.773613 0.477927 Na\n0.117432 0.879094 0.316283 V\n0.382568 0.879094 0.816283 V\n0.882568 0.120906 0.683717 V\n0.617433 0.120906 0.183717 V\n0.330634 0.218231 0.766510 S\n0.169366 0.218231 0.266510 S\n0.064413 0.790970 0.164055 S\n0.435587 0.790970 0.664055 S\n0.935587 0.209030 0.835945 S\n0.564413 0.209030 0.335945 S\n0.432133 0.179709 0.075280 S\n0.705717 0.319408 0.591622 S\n0.567868 0.820291 0.924720 S\n0.932133 0.820291 0.424720 S\n0.294284 0.680592 0.408378 S\n0.205716 0.680592 0.908378 S\n0.830634 0.781769 0.733490 S\n0.794284 0.319408 0.091622 S\n0.067868 0.179709 0.575280 S\n0.669366 0.781769 0.233490 S\n",
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"volume_molar": 15.147843085464759,
"formula_full": "Ba4 Na4 V4 S16",
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{
"id": "jvasp-122512",
"created_at": "2022-09-04T14:38:54.439370Z",
"updated_at": "2022-09-04T14:38:54.439397Z",
"structure_string": "Ho4 Mo4 O16 F4\n1.0\n12.246132 0.000000 0.000000\n-0.000000 4.773756 2.046350\n-0.000000 -0.009299 6.646352\nHo Mo O F\n4 4 16 4\ndirect\n0.050722 0.361278 0.800264 Ho\n0.449278 0.361278 0.300264 Ho\n0.949278 0.638723 0.199736 Ho\n0.550722 0.638723 0.699736 Ho\n0.855782 0.923976 0.628468 Mo\n0.644218 0.923976 0.128468 Mo\n0.355782 0.076025 0.871531 Mo\n0.144218 0.076025 0.371531 Mo\n0.654900 0.241003 0.905009 O\n0.154900 0.758997 0.594990 O\n0.434630 0.307805 0.962408 O\n0.934629 0.692196 0.537591 O\n0.430624 0.003151 0.663180 O\n0.565370 0.692196 0.037591 O\n0.845099 0.241003 0.405010 O\n0.778395 0.810180 0.206095 O\n0.930624 0.996850 0.836819 O\n0.345100 0.758997 0.094990 O\n0.065370 0.307805 0.462409 O\n0.221605 0.189821 0.793904 O\n0.721605 0.810180 0.706095 O\n0.278395 0.189821 0.293904 O\n0.069376 0.003151 0.163180 O\n0.569376 0.996850 0.336820 O\n0.900193 0.452269 0.964430 F\n0.400193 0.547731 0.535569 F\n0.599807 0.452269 0.464430 F\n0.099807 0.547731 0.035569 F\n",
"nsites": 28,
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],
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"density_atomic": 0.07202033678740477,
"volume": 388.779076146958,
"volume_molar": 8.361722575356213,
"formula_full": "Ho4 Mo4 O16 F4",
"formula_reduced": "HoMoO4F",
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"spacegroup": 14
},
{
"id": "jvasp-111646",
"created_at": "2022-09-04T14:38:54.506812Z",
"updated_at": "2022-09-04T14:38:54.506849Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.313166 -0.017011 -2.149509\n-2.250709 5.757471 -1.579444\n-0.010079 -0.009837 7.501614\nLi Mn Co O\n8 2 4 14\ndirect\n0.072421 0.563647 0.851033 Li\n0.634586 0.154630 0.715449 Li\n0.231512 0.706536 0.582999 Li\n0.787804 0.292495 0.436760 Li\n0.360515 0.856978 0.288024 Li\n0.913498 0.429214 0.130985 Li\n0.498018 0.998355 0.994461 Li\n0.565552 0.562367 0.851202 Li\n0.995577 0.995313 0.995505 Mn\n0.850514 0.853957 0.283077 Mn\n0.285722 0.286954 0.429963 Co\n0.430683 0.430540 0.142251 Co\n0.146302 0.146436 0.716384 Co\n0.715105 0.712533 0.573469 Co\n0.057007 0.278451 0.934165 O\n0.967694 0.737876 0.083102 O\n0.511564 0.284992 0.930714 O\n0.089919 0.865526 0.784715 O\n0.659424 0.433294 0.627105 O\n0.229894 0.010762 0.499482 O\n0.805756 0.583164 0.353529 O\n0.372475 0.154160 0.208619 O\n0.179235 0.406076 0.633590 O\n0.770083 0.989510 0.502794 O\n0.345006 0.559118 0.363112 O\n0.904421 0.128825 0.211577 O\n0.484772 0.714865 0.089056 O\n0.634944 0.863417 0.786872 O\n",
"nsites": 28,
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],
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"density_atomic": 0.12230545430809077,
"volume": 228.9350066879866,
"volume_molar": 4.923852982737845,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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},
{
"id": "jvasp-119004",
"created_at": "2022-09-04T14:38:51.039452Z",
"updated_at": "2022-09-04T14:38:51.039476Z",
"structure_string": "Li4 Fe3 Ni2 Sb3 O16\n1.0\n5.969305 -0.012818 0.065823\n2.980334 5.172076 0.065823\n0.019411 0.011190 9.419071\nLi Fe Ni Sb O\n4 3 2 3 16\ndirect\n0.660737 0.660738 0.142835 Li\n0.883078 0.883080 0.037624 Li\n0.986061 0.986063 0.493365 Li\n0.339297 0.339297 0.600292 Li\n0.837799 0.837801 0.780870 Fe\n0.172151 0.669170 0.283879 Fe\n0.669169 0.172151 0.283879 Fe\n0.674431 0.674433 0.499341 Ni\n0.347448 0.347449 0.012184 Ni\n0.173459 0.173459 0.277823 Sb\n0.341503 0.840642 0.790988 Sb\n0.840641 0.341504 0.790988 Sb\n0.173109 0.173109 0.902598 O\n0.151363 0.689172 0.894677 O\n0.340176 0.340177 0.390244 O\n0.504968 0.036003 0.158858 O\n0.036003 0.504968 0.158858 O\n0.840762 0.840764 0.382001 O\n0.970670 0.528877 0.664932 O\n0.519856 0.519858 0.664146 O\n0.835960 0.319044 0.393833 O\n0.000200 0.000200 0.179569 O\n0.002493 0.002493 0.680063 O\n0.679869 0.679870 0.904172 O\n0.481737 0.481738 0.170697 O\n0.319044 0.835961 0.393833 O\n0.528875 0.970671 0.664932 O\n0.689171 0.151363 0.894677 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.326660128791796,
"density_atomic": 0.09616951185138897,
"volume": 291.15256447665536,
"volume_molar": 6.262006163976409,
"formula_full": "Li4 Fe3 Ni2 Sb3 O16",
"formula_reduced": "Li4Fe3Ni2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
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},
{
"id": "jvasp-122533",
"created_at": "2022-09-04T14:38:51.047151Z",
"updated_at": "2022-09-04T14:38:51.047176Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.032920 -0.000000 0.000000\n0.000000 6.630192 0.000000\n-0.000000 -0.000000 10.301114\nLi Fe Si O\n4 4 4 16\ndirect\n0.244900 0.003671 0.153452 Li\n0.744900 0.503670 0.346548 Li\n0.244900 0.496329 0.653452 Li\n0.744900 0.996329 0.846548 Li\n0.247486 0.504407 0.169348 Fe\n0.747486 0.004407 0.330652 Fe\n0.247486 0.995592 0.669348 Fe\n0.747486 0.495592 0.830651 Fe\n0.249279 0.739111 0.910226 Si\n0.749279 0.239111 0.589774 Si\n0.249279 0.760889 0.410226 Si\n0.749279 0.260889 0.089774 Si\n0.131990 0.945230 0.841754 O\n0.115869 0.544574 0.834605 O\n0.615869 0.044574 0.665394 O\n0.631990 0.445230 0.658245 O\n0.072630 0.232017 0.616058 O\n0.183700 0.762199 0.566003 O\n0.683700 0.237800 0.433996 O\n0.072630 0.267983 0.116058 O\n0.131990 0.554770 0.341754 O\n0.115869 0.955426 0.334605 O\n0.615869 0.455426 0.165395 O\n0.631990 0.054770 0.158246 O\n0.572630 0.732017 0.883942 O\n0.183700 0.737800 0.066003 O\n0.572630 0.767983 0.383942 O\n0.683700 0.262200 0.933996 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.992564623335176,
"density_atomic": 0.08145686764463726,
"volume": 343.7402003002676,
"volume_molar": 7.393042396710021,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-116726",
"created_at": "2022-09-04T14:38:51.332674Z",
"updated_at": "2022-09-04T14:38:51.332700Z",
"structure_string": "La8 Mg4 Se16\n1.0\n4.190689 0.000000 0.000000\n0.000000 13.733954 0.000000\n-0.000000 0.000000 14.642689\nLa Mg Se\n8 4 16\ndirect\n0.250000 0.122967 0.073270 La\n0.750000 0.877033 0.926730 La\n0.750000 0.377033 0.573270 La\n0.250000 0.622967 0.426730 La\n0.250000 0.130995 0.706472 La\n0.750000 0.869005 0.293528 La\n0.750000 0.369005 0.206471 La\n0.250000 0.630994 0.793528 La\n0.750000 0.605925 0.035894 Mg\n0.250000 0.394075 0.964106 Mg\n0.250000 0.894074 0.535894 Mg\n0.750000 0.105925 0.464106 Mg\n0.250000 0.729544 0.986920 Se\n0.750000 0.270456 0.013080 Se\n0.250000 0.729538 0.252380 Se\n0.750000 0.270462 0.747620 Se\n0.750000 0.770462 0.752380 Se\n0.250000 0.229538 0.247620 Se\n0.250000 0.524957 0.614536 Se\n0.250000 0.001481 0.385374 Se\n0.750000 0.975043 0.114536 Se\n0.250000 0.024957 0.885464 Se\n0.750000 0.498518 0.885374 Se\n0.250000 0.501481 0.114626 Se\n0.250000 0.229544 0.513080 Se\n0.750000 0.998518 0.614626 Se\n0.750000 0.475043 0.385464 Se\n0.750000 0.770456 0.486920 Se\n",
"nsites": 28,
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],
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"density": 4.870401236754362,
"density_atomic": 0.033224325460621235,
"volume": 842.756011199887,
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"formula_full": "La8 Mg4 Se16",
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"spacegroup": 62
},
{
"id": "jvasp-119422",
"created_at": "2022-09-04T14:38:51.312643Z",
"updated_at": "2022-09-04T14:38:51.312660Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.840785 -0.014689 -0.066511\n-1.477194 8.490738 -4.071832\n0.227597 0.115164 9.489633\nLi Mn Co O\n8 2 4 14\ndirect\n0.925715 0.851161 0.218746 Li\n0.215945 0.431643 0.360786 Li\n0.509787 0.019225 0.514217 Li\n0.775411 0.550401 0.637633 Li\n0.076609 0.153653 0.778764 Li\n0.351739 0.703082 0.926957 Li\n0.647376 0.295271 0.067763 Li\n0.142827 0.285327 0.580144 Li\n0.998053 0.996090 0.996763 Mn\n0.575341 0.150805 0.295313 Mn\n0.428194 0.856551 0.713681 Co\n0.712882 0.425563 0.850939 Co\n0.286244 0.572550 0.142258 Co\n0.857155 0.714437 0.429145 Co\n0.814654 0.628952 0.038659 O\n0.468371 0.937118 0.100705 O\n0.758224 0.516959 0.246774 O\n0.037456 0.075418 0.378469 O\n0.329777 0.660094 0.535107 O\n0.612244 0.224486 0.690140 O\n0.899109 0.798758 0.819873 O\n0.187011 0.374293 0.963279 O\n0.385639 0.771026 0.325262 O\n0.672059 0.344214 0.445118 O\n0.955788 0.911323 0.610535 O\n0.247115 0.493640 0.760790 O\n0.529821 0.059223 0.897292 O\n0.099509 0.198731 0.174890 O\n",
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"volume": 230.17304718211332,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-122074",
"created_at": "2022-09-04T14:38:55.288707Z",
"updated_at": "2022-09-04T14:38:55.288734Z",
"structure_string": "Ho12 Te12 N4\n1.0\n11.903070 0.000000 0.000000\n-0.000000 7.614494 2.632119\n-0.000000 0.017394 8.619372\nHo Te N\n12 12 4\ndirect\n0.022216 0.601288 0.138528 Ho\n0.790242 0.767141 0.846378 Ho\n0.290242 0.232858 0.653622 Ho\n0.209758 0.232858 0.153622 Ho\n0.087534 0.841235 0.704795 Ho\n0.587534 0.158763 0.795206 Ho\n0.709758 0.767141 0.346378 Ho\n0.412466 0.841236 0.204795 Ho\n0.477784 0.601288 0.638528 Ho\n0.977784 0.398711 0.861472 Ho\n0.522216 0.398711 0.361472 Ho\n0.912466 0.158763 0.295206 Ho\n0.234393 0.508887 0.811613 Te\n0.191126 0.953440 0.983069 Te\n0.691126 0.046559 0.516931 Te\n0.808874 0.046559 0.016931 Te\n0.308874 0.953440 0.483069 Te\n0.734393 0.491112 0.688387 Te\n0.481340 0.226600 0.084529 Te\n0.265607 0.508887 0.311613 Te\n0.518660 0.773399 0.915471 Te\n0.018660 0.226599 0.584529 Te\n0.981340 0.773400 0.415471 Te\n0.765607 0.491112 0.188387 Te\n0.464854 0.325942 0.623531 N\n0.535146 0.674057 0.376469 N\n0.035146 0.325942 0.123532 N\n0.964854 0.674057 0.876469 N\n",
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],
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"volume": 780.6791924346263,
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"formula_full": "Ho12 Te12 N4",
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"formula_anonymous": "AB3C3",
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"spacegroup": 14
},
{
"id": "jvasp-117169",
"created_at": "2022-09-04T14:38:51.207446Z",
"updated_at": "2022-09-04T14:38:51.207491Z",
"structure_string": "V4 Ag4 O4 F16\n1.0\n4.891765 -0.000000 0.000000\n0.000000 5.378297 0.927374\n-0.000000 -0.022475 13.754767\nV Ag O F\n4 4 4 16\ndirect\n0.014557 0.163409 0.139881 V\n0.514557 0.836592 0.360119 V\n-0.014557 0.836593 0.860119 V\n0.485444 0.163409 0.639881 V\n0.540882 0.669805 0.091109 Ag\n0.040882 0.330197 0.408890 Ag\n0.459119 0.330197 0.908890 Ag\n-0.040882 0.669805 0.591109 Ag\n0.298673 0.345838 0.560459 O\n0.798673 0.654164 0.939541 O\n0.701328 0.654163 0.439541 O\n0.201328 0.345838 0.060459 O\n0.732547 0.880197 0.250012 F\n0.232546 0.119804 0.249988 F\n0.793203 0.120883 0.567593 F\n0.293203 0.879119 0.932407 F\n0.206798 0.879119 0.432407 F\n0.706798 0.120882 0.067593 F\n0.681164 0.387781 0.696450 F\n0.617967 0.143823 0.380966 F\n0.318837 0.612221 0.303550 F\n0.818837 0.387780 0.196450 F\n0.382034 0.856178 0.619034 F\n0.882034 0.143824 0.880966 F\n0.767455 0.880197 0.750012 F\n0.117967 0.856178 0.119034 F\n0.181164 0.612221 0.803550 F\n0.267454 0.119805 0.749988 F\n",
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{
"id": "jvasp-122085",
"created_at": "2022-09-04T14:38:55.260981Z",
"updated_at": "2022-09-04T14:38:55.261011Z",
"structure_string": "Ni14 P14\n1.0\n12.442872 -0.003081 0.000000\n-11.001486 5.813121 0.000000\n0.000000 0.000000 4.936898\nNi P\n14 14\ndirect\n0.507263 0.383533 0.424969 Ni\n0.949531 0.949532 0.896212 Ni\n0.235646 0.647380 0.878494 Ni\n0.647379 0.235646 0.878494 Ni\n0.764354 0.352620 0.378494 Ni\n0.352620 0.764354 0.378494 Ni\n0.907475 0.205216 0.912510 Ni\n0.050468 0.050468 0.396212 Ni\n0.092525 0.794784 0.412510 Ni\n0.794784 0.092525 0.412510 Ni\n0.616467 0.492736 0.924969 Ni\n0.492736 0.616467 0.924969 Ni\n0.383532 0.507264 0.424969 Ni\n0.205215 0.907475 0.912510 Ni\n0.018418 0.595841 0.721973 P\n0.595841 0.018419 0.721973 P\n0.981581 0.404159 0.221972 P\n0.404159 0.981581 0.221972 P\n0.162687 0.452545 0.569218 P\n0.452545 0.162687 0.569218 P\n0.884313 0.746325 0.596401 P\n0.547454 0.837313 0.069218 P\n0.746324 0.884313 0.596401 P\n0.115687 0.253675 0.096401 P\n0.253675 0.115687 0.096401 P\n0.687705 0.687705 0.232962 P\n0.837313 0.547455 0.069218 P\n0.312295 0.312295 0.732962 P\n",
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"density_atomic": 0.07844719938012493,
"volume": 356.9279747556414,
"volume_molar": 7.67668037557214,
"formula_full": "Ni14 P14",
"formula_reduced": "NiP",
"formula_anonymous": "AB",
"energy_above_hull": null,
"spacegroup": 36
},
{
"id": "jvasp-119112",
"created_at": "2022-09-04T14:38:51.135724Z",
"updated_at": "2022-09-04T14:38:51.135744Z",
"structure_string": "Ce4 Al18 Rh6\n1.0\n7.617279 -0.006283 0.000000\n-3.745064 6.633059 0.000000\n-0.000000 -0.000000 9.523514\nCe Al Rh\n4 18 6\ndirect\n0.996897 0.670960 0.250000 Ce\n0.003104 0.329041 0.750000 Ce\n0.670960 0.996897 0.250000 Ce\n0.329041 0.003104 0.750000 Ce\n0.451645 0.658727 0.750000 Al\n0.548356 0.341273 0.250000 Al\n0.658728 0.451645 0.750000 Al\n0.341273 0.548355 0.250000 Al\n0.870303 0.870303 0.750000 Al\n0.129698 0.129698 0.250000 Al\n0.334381 0.334381 0.947698 Al\n0.665620 0.665619 0.052301 Al\n0.665620 0.665619 0.447699 Al\n0.335515 0.002948 0.074762 Al\n0.664486 0.997053 0.925238 Al\n0.664486 0.997053 0.574761 Al\n0.002948 0.335515 0.425238 Al\n0.335515 0.002948 0.425238 Al\n0.997053 0.664486 0.574761 Al\n0.997053 0.664486 0.925238 Al\n0.002948 0.335515 0.074762 Al\n0.334381 0.334381 0.552301 Al\n0.000000 0.000000 0.000000 Rh\n0.671254 0.328747 -0.000000 Rh\n0.328747 0.671254 -0.000000 Rh\n0.328747 0.671254 0.500000 Rh\n0.671254 0.328747 0.500000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Al",
"Rh"
],
"chemical_system": "Al-Ce-Rh",
"density": 5.7435465549053,
"density_atomic": 0.05821694137829708,
"volume": 480.9596543049963,
"volume_molar": 10.344309778948672,
"formula_full": "Ce4 Al18 Rh6",
"formula_reduced": "Ce2(Al3Rh)3",
"formula_anonymous": "A2B3C9",
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},
{
"id": "jvasp-119421",
"created_at": "2022-09-04T14:38:51.194387Z",
"updated_at": "2022-09-04T14:38:51.194412Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.783711 -0.003395 1.098002\n0.729989 6.324760 0.434743\n-0.042458 0.014753 7.551388\nLi Mn Co O\n8 2 4 14\ndirect\n0.920231 0.155350 0.632920 Li\n0.644268 0.704040 0.229636 Li\n0.509902 0.998507 0.501563 Li\n0.215708 0.564947 0.075886 Li\n0.060327 0.845442 0.365195 Li\n0.774707 0.436604 0.920296 Li\n0.372761 0.293051 0.772967 Li\n0.715869 0.569217 0.568380 Li\n0.999746 0.001466 0.001132 Mn\n0.146494 0.707850 0.707430 Mn\n0.572202 0.856587 0.856029 Co\n0.284649 0.430303 0.430176 Co\n0.428037 0.142921 0.144029 Co\n0.856291 0.287463 0.287926 Co\n0.449157 0.593043 0.821559 O\n0.249766 0.984505 0.763892 O\n0.974590 0.550864 0.322316 O\n0.829409 0.853764 0.626101 O\n0.535391 0.407552 0.193843 O\n0.371615 0.708200 0.474621 O\n0.107833 0.266570 0.046410 O\n0.680448 0.128071 0.906191 O\n0.603962 0.290387 0.517534 O\n0.319403 0.875107 0.094531 O\n0.179905 0.164124 0.376494 O\n0.891439 0.731210 0.952910 O\n0.751631 0.011931 0.236139 O\n0.054253 0.440907 0.673888 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.1223946117479607,
"volume": 228.76824069394974,
"volume_molar": 4.920266238844733,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5537688243842367,
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}
]
}