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{
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"results": [
{
"id": "jvasp-52417",
"created_at": "2022-09-04T14:37:42.822341Z",
"updated_at": "2022-09-04T14:37:42.822365Z",
"structure_string": "Ca2 H8 Se4 O14\n1.0\n6.723858 0.011484 -0.005573\n0.204415 6.953887 0.012474\n0.120087 2.325319 7.009852\nCa H Se O\n2 8 4 14\ndirect\n0.120561 0.771992 0.925098 Ca\n0.879441 0.228008 0.074901 Ca\n0.531278 0.761855 0.725691 H\n0.468724 0.238146 0.274309 H\n0.010890 0.539381 0.658865 H\n0.989111 0.460619 0.341135 H\n0.706490 0.790844 0.478039 H\n0.293511 0.209156 0.521961 H\n0.668628 0.567405 0.611310 H\n0.331373 0.432595 0.388690 H\n0.141104 0.819884 0.401396 Se\n0.858898 0.180116 0.598604 Se\n0.649571 0.748435 0.035710 Se\n0.350430 0.251565 0.964289 Se\n0.600866 0.702725 0.556800 O\n0.789700 0.959175 0.954696 O\n0.210302 0.040825 0.045303 O\n0.807634 0.585231 0.975430 O\n0.192367 0.414769 0.024570 O\n0.468794 0.794757 0.845368 O\n0.531207 0.205243 0.154631 O\n0.094451 0.080321 0.648509 O\n0.905550 0.919679 0.351490 O\n0.151173 0.639216 0.286014 O\n0.848829 0.360784 0.713986 O\n0.110219 0.651589 0.645413 O\n0.889782 0.348412 0.354586 O\n0.399136 0.297275 0.443200 O\n",
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{
"id": "jvasp-35261",
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"updated_at": "2022-09-04T14:38:04.922554Z",
"structure_string": "Na8 Zn8 Se12\n1.0\n-0.017196 0.017032 7.051452\n-0.018851 9.691575 3.460184\n-9.691309 -0.074382 3.460184\nNa Zn Se\n8 8 12\ndirect\n0.749999 0.569001 0.431000 Na\n0.249999 0.431000 0.569001 Na\n0.749999 0.281371 0.718629 Na\n0.249999 0.718629 0.281371 Na\n0.646280 0.975352 0.806889 Na\n0.853718 0.193111 0.024649 Na\n0.353718 0.024649 0.193112 Na\n0.146280 0.806889 0.975351 Na\n0.261074 0.083055 0.549185 Zn\n0.238925 0.450815 0.916945 Zn\n0.761074 0.549185 0.083055 Zn\n0.738924 0.916945 0.450815 Zn\n0.201646 0.792717 0.637047 Zn\n0.701645 0.637047 0.792717 Zn\n0.798353 0.207283 0.362954 Zn\n0.298353 0.362953 0.207283 Zn\n0.441597 0.227590 0.991809 Se\n0.568683 0.424118 0.276554 Se\n0.931315 0.723446 0.575882 Se\n0.431316 0.575882 0.723446 Se\n0.068683 0.276554 0.424118 Se\n0.552793 0.147835 0.583805 Se\n0.947205 0.416195 0.852165 Se\n0.447205 0.852165 0.416195 Se\n0.052793 0.583805 0.147835 Se\n0.558402 0.772410 0.008191 Se\n0.941597 0.991809 0.227591 Se\n0.058402 0.008191 0.772410 Se\n",
"nsites": 28,
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"volume": 661.1596810420607,
"volume_molar": 14.219988085971405,
"formula_full": "Na8 Zn8 Se12",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 15
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{
"id": "jvasp-29223",
"created_at": "2022-09-04T14:37:36.456755Z",
"updated_at": "2022-09-04T14:37:36.456778Z",
"structure_string": "I8 O20\n1.0\n5.078090 0.000000 0.000000\n0.000000 7.716862 -2.421584\n0.000000 -0.025025 11.039905\nI O\n8 20\ndirect\n0.121170 0.213657 0.125800 I\n0.878830 0.786342 0.874200 I\n0.378830 0.713657 0.125801 I\n0.667871 0.156291 0.374054 I\n0.167871 0.343708 0.625947 I\n0.332129 0.843708 0.625947 I\n0.832129 0.656291 0.374054 I\n0.621170 0.286342 0.874200 I\n0.660290 0.841543 0.494607 O\n0.160290 0.658456 0.505394 O\n0.339710 0.158456 0.505394 O\n0.839710 0.341543 0.494607 O\n0.466517 0.940035 0.193391 O\n0.966517 0.559964 0.806609 O\n0.525363 0.621730 0.253287 O\n0.660757 0.650690 0.015412 O\n0.160757 0.849309 0.984588 O\n0.339243 0.349309 0.984588 O\n0.839243 0.150690 0.015412 O\n0.490591 0.302125 0.308909 O\n0.990591 0.197874 0.691092 O\n0.509409 0.697874 0.691092 O\n0.009409 0.802125 0.308909 O\n0.974637 0.121730 0.253287 O\n0.474637 0.378269 0.746714 O\n0.025363 0.878269 0.746714 O\n0.033483 0.440035 0.193391 O\n0.533483 0.059964 0.806609 O\n",
"nsites": 28,
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"elements": [
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"density": 5.12868138412086,
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"volume": 432.31213835924524,
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"formula_full": "I8 O20",
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},
{
"id": "jvasp-54867",
"created_at": "2022-09-04T14:37:58.148562Z",
"updated_at": "2022-09-04T14:37:58.148581Z",
"structure_string": "Ga8 Bi4 Se16\n1.0\n7.810061 0.000000 0.000000\n0.000000 7.810061 0.000000\n0.000000 0.000000 12.710332\nGa Bi Se\n8 4 16\ndirect\n0.500000 0.000000 0.750000 Ga\n0.000000 0.500000 0.750000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.500000 0.250000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.625578 Bi\n0.500000 0.500000 0.374422 Bi\n0.000000 0.000000 0.874422 Bi\n0.000000 0.000000 0.125578 Bi\n0.339549 0.177439 0.875398 Se\n0.822561 0.660450 0.124601 Se\n0.839549 0.322561 0.375399 Se\n0.177439 0.660450 0.875398 Se\n0.322561 0.839549 0.624601 Se\n0.177439 0.339549 0.124601 Se\n0.660450 0.177439 0.124601 Se\n0.160451 0.322561 0.624601 Se\n0.822561 0.339549 0.875398 Se\n0.677439 0.160451 0.624601 Se\n0.160451 0.677439 0.375399 Se\n0.839549 0.677439 0.624601 Se\n0.322561 0.160451 0.375399 Se\n0.660450 0.822561 0.875398 Se\n0.677439 0.839549 0.375399 Se\n0.339549 0.822561 0.124601 Se\n",
"nsites": 28,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-Ga-Se",
"density": 5.6909612400727765,
"density_atomic": 0.03611538798513097,
"volume": 775.2927924110313,
"volume_molar": 16.674722593259606,
"formula_full": "Ga8 Bi4 Se16",
"formula_reduced": "Ga2BiSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 126
},
{
"id": "jvasp-21013",
"created_at": "2022-09-04T14:37:43.545455Z",
"updated_at": "2022-09-04T14:37:43.545491Z",
"structure_string": "K4 Te4 F20\n1.0\n4.665242 -0.000000 0.000000\n0.000000 9.009526 0.000000\n0.000000 0.000000 11.413410\nK Te F\n4 4 20\ndirect\n0.465025 0.250000 0.000000 K\n0.534975 0.750000 0.500000 K\n0.534975 0.750000 0.000000 K\n0.465025 0.250000 0.500000 K\n0.104921 0.052514 0.250000 Te\n0.104921 0.447486 0.750000 Te\n0.895078 0.552514 0.250000 Te\n0.895078 0.947486 0.750000 Te\n0.616214 0.015193 0.627235 F\n0.616214 0.015193 0.872765 F\n0.616214 0.484808 0.127235 F\n0.941513 0.317343 0.876441 F\n0.383785 0.984808 0.372765 F\n0.941513 0.182657 0.123559 F\n0.616214 0.484808 0.372765 F\n0.383785 0.515193 0.627235 F\n0.383785 0.515193 0.872765 F\n0.941513 0.317343 0.623559 F\n0.058487 0.817343 0.876441 F\n0.058487 0.682657 0.123559 F\n0.058487 0.682657 0.376441 F\n0.941513 0.182657 0.376441 F\n0.371372 0.216012 0.250000 F\n0.371372 0.283988 0.750000 F\n0.628628 0.716012 0.250000 F\n0.628628 0.783988 0.750000 F\n0.383785 0.984808 0.127235 F\n0.058487 0.817343 0.623559 F\n",
"nsites": 28,
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],
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"density_atomic": 0.05836688192415157,
"volume": 479.7241016983967,
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"formula_full": "K4 Te4 F20",
"formula_reduced": "KTeF5",
"formula_anonymous": "ABC5",
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{
"id": "jvasp-40672",
"created_at": "2022-09-04T14:38:02.650852Z",
"updated_at": "2022-09-04T14:38:02.650873Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.004806 -0.000000 0.000000\n0.000000 6.328723 0.000000\n0.000000 0.000000 9.336023\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.527097 0.250000 0.146795 Mn\n0.027096 0.750000 0.353205 Mn\n0.972905 0.250000 0.646795 Mn\n0.472904 0.750000 0.853205 Mn\n0.460058 0.250000 0.820081 P\n0.960058 0.750000 0.679918 P\n0.039943 0.250000 0.320081 P\n0.539943 0.750000 0.179918 P\n0.328587 0.447386 0.889031 O\n0.894957 0.750000 0.844041 O\n0.394957 0.250000 0.655959 O\n0.828587 0.552614 0.610969 O\n0.828587 0.947385 0.610969 O\n0.265397 0.750000 0.651526 O\n0.734603 0.250000 0.348474 O\n0.671414 0.947385 0.110970 O\n0.171413 0.052614 0.389030 O\n0.605044 0.750000 0.344041 O\n0.105043 0.250000 0.155959 O\n0.671414 0.552614 0.110970 O\n0.328587 0.052614 0.889031 O\n0.234603 0.750000 0.151526 O\n0.171413 0.447386 0.389030 O\n0.765398 0.250000 0.848474 O\n",
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"density_atomic": 0.09468752898061362,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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"spacegroup": 62
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{
"id": "jvasp-45762",
"created_at": "2022-09-04T14:38:03.817760Z",
"updated_at": "2022-09-04T14:38:03.817787Z",
"structure_string": "Li4 V4 C4 O16\n1.0\n0.000000 3.100940 -0.011199\n9.305762 0.000000 0.000000\n0.000000 -0.209092 -9.197586\nLi V C O\n4 4 4 16\ndirect\n0.737760 0.186283 0.402436 Li\n0.737760 0.313717 0.902436 Li\n0.262240 0.686283 0.097565 Li\n0.262241 0.813717 0.597565 Li\n0.775437 0.562293 0.386893 V\n0.775438 0.937706 0.886893 V\n0.224563 0.062293 0.113107 V\n0.224563 0.437707 0.613108 V\n0.250900 0.129967 0.664785 C\n0.250900 0.370033 0.164785 C\n0.749101 0.629967 0.835216 C\n0.749101 0.870033 0.335215 C\n0.263953 0.006833 0.740722 O\n0.271989 0.616867 0.503645 O\n0.247266 0.126383 0.528955 O\n0.239679 0.249882 0.238411 O\n0.263953 0.493167 0.240722 O\n0.247265 0.373617 0.028955 O\n0.752735 0.626383 0.971046 O\n0.760321 0.749882 0.261589 O\n0.760322 0.750118 0.761590 O\n0.752735 0.873616 0.471046 O\n0.728012 0.383133 0.496356 O\n0.736048 0.993167 0.259279 O\n0.239679 0.250118 0.738411 O\n0.728012 0.116867 -0.003644 O\n0.736048 0.506833 0.759279 O\n0.271989 0.883133 0.003644 O\n",
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{
"id": "jvasp-52419",
"created_at": "2022-09-04T14:37:43.580921Z",
"updated_at": "2022-09-04T14:37:43.580947Z",
"structure_string": "Fe2 P2 H12 N2 O10\n1.0\n4.780007 0.000000 0.000000\n0.000000 5.684895 0.000000\n0.000000 0.000000 8.871192\nFe P H N O\n2 2 12 2 10\ndirect\n0.509689 0.500000 0.023568 Fe\n0.009689 0.000000 0.976432 Fe\n0.071303 0.500000 0.804816 P\n0.571303 0.000000 0.195184 P\n0.570550 0.138921 0.807161 H\n0.570550 0.861080 0.807161 H\n0.070550 0.638921 0.192839 H\n0.127170 0.150726 0.593504 H\n0.127170 0.849275 0.593504 H\n0.070550 0.361080 0.192839 H\n0.627171 0.650726 0.406496 H\n0.955792 0.000000 0.456046 H\n0.455792 0.500000 0.543954 H\n0.318284 0.000000 0.462937 H\n0.818284 0.500000 0.537062 H\n0.627171 0.349275 0.406496 H\n0.632529 0.500000 0.472495 N\n0.132529 0.000000 0.527505 N\n0.716060 0.218135 0.118967 O\n0.716060 0.781866 0.118967 O\n0.216060 0.281865 0.881033 O\n0.216060 0.718136 0.881033 O\n0.755239 0.500000 0.831224 O\n0.131824 0.500000 0.633262 O\n0.255239 0.000000 0.168776 O\n0.192484 0.500000 0.207771 O\n0.631824 0.000000 0.366738 O\n0.692484 0.000000 0.792229 O\n",
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"formula_full": "Fe2 P2 H12 N2 O10",
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"spacegroup": 31
},
{
"id": "jvasp-57065",
"created_at": "2022-09-04T14:37:43.586762Z",
"updated_at": "2022-09-04T14:37:43.586777Z",
"structure_string": "Tb6 Si4 S16 I2\n1.0\n7.629865 -0.000000 -0.000000\n-3.814932 7.749657 -1.267650\n-0.000000 -0.066296 10.681399\nTb Si S I\n6 4 16 2\ndirect\n0.924044 0.597912 0.320354 Tb\n0.326132 0.402088 0.179646 Tb\n0.075957 0.402088 0.679646 Tb\n0.617822 -0.000000 0.250000 Tb\n0.673869 0.597912 0.820354 Tb\n0.382178 -0.000000 0.750000 Tb\n0.696713 0.315080 0.022899 Si\n0.618368 0.315079 0.522899 Si\n0.303288 0.684920 0.977101 Si\n0.381633 0.684920 0.477101 Si\n0.266753 0.865645 0.469866 S\n0.388517 0.285788 0.643685 S\n0.598892 0.865644 0.969866 S\n0.849525 0.566228 0.586771 S\n0.897272 0.285789 0.143685 S\n0.283296 0.433771 0.913229 S\n0.733248 0.134355 0.530134 S\n0.102729 0.714211 0.856315 S\n0.548304 0.292714 0.326546 S\n0.451697 0.707286 0.673455 S\n0.401109 0.134355 0.030134 S\n0.744411 0.292714 0.826546 S\n0.150476 0.433772 0.413229 S\n0.255590 0.707286 0.173455 S\n0.716704 0.566228 0.086771 S\n0.611484 0.714212 0.356315 S\n0.023581 -0.000000 0.250000 I\n0.976420 -0.000000 0.750000 I\n",
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{
"id": "jvasp-52461",
"created_at": "2022-09-04T14:37:43.999696Z",
"updated_at": "2022-09-04T14:37:43.999724Z",
"structure_string": "Ca8 Hf4 O16\n1.0\n5.648691 -0.000000 0.000000\n0.000000 5.778101 0.000000\n0.000000 0.000000 11.886154\nCa Hf O\n8 4 16\ndirect\n0.009575 0.055015 0.345203 Ca\n0.009575 0.444984 0.845203 Ca\n0.490425 0.555015 0.345203 Ca\n0.490425 0.944984 0.845203 Ca\n0.509575 0.055015 0.154797 Ca\n0.509575 0.444984 0.654797 Ca\n0.990425 0.555015 0.154797 Ca\n0.990425 0.944984 0.654797 Ca\n0.500000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.802280 0.699631 0.966195 O\n0.802280 0.800369 0.466195 O\n0.697719 0.199631 0.966195 O\n0.697719 0.300369 0.466195 O\n0.595516 0.458971 0.167784 O\n0.595516 0.041029 0.667784 O\n0.404483 0.958971 0.332216 O\n0.095516 0.041029 0.832216 O\n0.302280 0.699631 0.533804 O\n0.302280 0.800369 0.033804 O\n0.197719 0.199631 0.533804 O\n0.197719 0.300369 0.033804 O\n0.904483 0.958971 0.167784 O\n0.095516 0.458971 0.332216 O\n0.404483 0.541029 0.832216 O\n0.904483 0.541029 0.667784 O\n",
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"spacegroup": 61
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{
"id": "jvasp-21003",
"created_at": "2022-09-04T14:37:42.590232Z",
"updated_at": "2022-09-04T14:37:42.590251Z",
"structure_string": "Li8 S4 O16\n1.0\n0.000000 8.162108 0.023173\n4.973058 0.000000 0.000000\n0.000000 -2.560210 -7.997971\nLi S O\n8 4 16\ndirect\n0.058235 0.921409 0.870341 Li\n0.441765 0.421409 0.129659 Li\n0.941765 0.078591 0.129660 Li\n0.558235 0.578591 0.870341 Li\n0.294008 0.927385 0.618540 Li\n0.205992 0.427385 0.381461 Li\n0.705992 0.072615 0.381461 Li\n0.794008 0.572615 0.618540 Li\n0.318305 0.932570 0.252185 S\n0.681696 0.067430 0.747816 S\n0.818305 0.567430 0.252185 S\n0.181695 0.432570 0.747815 S\n0.166829 0.984591 0.104208 O\n0.333171 0.484591 0.895793 O\n0.028382 0.562800 0.773249 O\n0.833171 0.015409 0.895793 O\n0.471618 0.062800 0.226751 O\n0.971618 0.437200 0.226751 O\n0.150598 0.139743 0.721647 O\n0.782078 0.448202 0.400381 O\n0.849402 0.860257 0.278353 O\n0.650598 0.360257 0.721647 O\n0.349402 0.639743 0.278353 O\n0.282078 0.051798 0.400381 O\n0.666829 0.515410 0.104208 O\n0.217922 0.551799 0.599619 O\n0.528382 0.937201 0.773249 O\n0.717922 0.948202 0.599619 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"S",
"O"
],
"chemical_system": "Li-O-S",
"density": 2.2515011798618043,
"density_atomic": 0.08632711312591669,
"volume": 324.3476931651729,
"volume_molar": 6.975955226507005,
"formula_full": "Li8 S4 O16",
"formula_reduced": "Li2SO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.819582,
"spacegroup": 14
},
{
"id": "jvasp-46738",
"created_at": "2022-09-04T14:38:03.734653Z",
"updated_at": "2022-09-04T14:38:03.734674Z",
"structure_string": "Li4 Mn1 Ni3 P4 O16\n1.0\n0.000000 4.704364 -0.008846\n5.938295 0.000000 0.000000\n0.000000 0.003793 -10.131218\nLi Mn Ni P O\n4 1 3 4 16\ndirect\n0.997052 0.250419 0.995636 Li\n0.997052 0.749581 0.995636 Li\n0.502307 0.747019 0.505626 Li\n0.502307 0.252982 0.505626 Li\n0.022174 0.000000 0.277657 Mn\n0.982171 0.500000 0.726492 Ni\n0.519325 0.500000 0.222252 Ni\n0.478640 0.000000 0.775522 Ni\n0.084949 0.500000 0.408286 P\n0.417922 0.500000 0.906125 P\n0.579438 0.000000 0.087972 P\n0.917735 0.000000 0.597880 P\n0.227352 0.705577 0.336562 O\n0.243826 0.000000 0.598949 O\n0.254008 0.000000 0.091875 O\n0.277016 0.292705 0.834752 O\n0.277016 0.707296 0.834752 O\n0.294429 0.500000 0.048659 O\n0.705929 0.000000 0.946270 O\n0.777703 0.208596 0.667711 O\n0.716799 0.207503 0.160013 O\n0.743919 0.500000 0.902605 O\n0.759260 0.500000 0.402508 O\n0.777703 0.791405 0.667711 O\n0.227352 0.294424 0.336562 O\n0.795170 0.000000 0.455316 O\n0.716799 0.792498 0.160013 O\n0.204628 0.500000 0.551042 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Ni-O-P",
"density": 3.7471407323212547,
"density_atomic": 0.09893136249029862,
"volume": 283.02450603311695,
"volume_molar": 6.087190763788926,
"formula_full": "Li4 Mn1 Ni3 P4 O16",
"formula_reduced": "Li4MnNi3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 2.7051254443349757,
"spacegroup": 6
}
]
}