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{
"id": "jvasp-5590",
"created_at": "2022-09-04T14:38:16.898207Z",
"updated_at": "2022-09-04T14:38:16.898221Z",
"structure_string": "P8 Se20\n1.0\n0.000000 5.759144 0.008214\n20.376477 0.000000 0.000000\n0.000000 -2.790013 -6.420013\nP Se\n8 20\ndirect\n0.727105 0.666114 0.731653 P\n0.772894 0.166114 0.268347 P\n0.272894 0.333886 0.268347 P\n0.227106 0.833886 0.731653 P\n0.298962 0.545910 0.723889 P\n0.201038 0.045909 0.276111 P\n0.701037 0.454091 0.276111 P\n0.798962 0.954091 0.723889 P\n0.844424 0.895053 0.014948 Se\n0.634378 0.692426 0.012390 Se\n0.865621 0.192426 -0.012390 Se\n0.800487 0.053225 0.267791 Se\n0.134378 0.807574 0.012390 Se\n0.699513 0.553225 0.732210 Se\n0.655576 0.395053 -0.014947 Se\n0.365621 0.307574 -0.012390 Se\n0.155576 0.104947 -0.014947 Se\n0.430900 0.106584 0.565492 Se\n0.569100 0.893416 0.434508 Se\n0.930900 0.393416 0.565492 Se\n0.300487 0.446775 0.267791 Se\n0.069100 0.606584 0.434508 Se\n0.867014 0.806804 0.445220 Se\n0.632985 0.306804 0.554781 Se\n0.132986 0.193196 0.554780 Se\n0.367015 0.693197 0.445220 Se\n0.344424 0.604947 0.014948 Se\n0.199513 0.946776 0.732209 Se\n",
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{
"id": "jvasp-35188",
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"structure_string": "Zn8 Si4 O16\n1.0\n4.841702 -0.000000 0.000000\n-0.000000 6.080083 0.000000\n0.000000 0.000000 10.369486\nZn Si O\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.483465 0.750000 0.780953 Zn\n0.016535 0.750000 0.280953 Zn\n0.516535 0.250000 0.219047 Zn\n0.983465 0.250000 0.719048 Zn\n0.427985 0.250000 0.903479 Si\n0.072014 0.250000 0.403478 Si\n0.572014 0.750000 0.096522 Si\n0.927985 0.750000 0.596522 Si\n0.281204 0.467162 0.835237 O\n0.218796 0.032837 0.335237 O\n0.281204 0.032837 0.835237 O\n0.218796 0.467162 0.335237 O\n0.718796 0.532837 0.164763 O\n0.781204 0.967162 0.664764 O\n0.216792 0.250000 0.551240 O\n0.233812 0.750000 0.093100 O\n0.783207 0.750000 0.448760 O\n0.716792 0.750000 0.948761 O\n0.766187 0.250000 0.906901 O\n0.733812 0.250000 0.406901 O\n0.781204 0.532837 0.664764 O\n0.266188 0.750000 0.593100 O\n0.283208 0.250000 0.051240 O\n0.718796 0.967162 0.164763 O\n",
"nsites": 28,
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"Si",
"O"
],
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"volume": 305.2564106142175,
"volume_molar": 6.5653466878970566,
"formula_full": "Zn8 Si4 O16",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
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{
"id": "jvasp-29729",
"created_at": "2022-09-04T14:38:06.800724Z",
"updated_at": "2022-09-04T14:38:06.800738Z",
"structure_string": "Fe4 Bi4 Sb4 S16\n1.0\n3.672029 0.000000 0.000000\n0.000000 11.551244 0.000000\n0.000000 0.000000 13.798508\nFe Bi Sb S\n4 4 4 16\ndirect\n0.250000 0.329250 0.342823 Fe\n0.750000 0.670750 0.657177 Fe\n0.250000 0.829249 0.157177 Fe\n0.750000 0.170750 0.842823 Fe\n0.750000 0.527730 0.109605 Bi\n0.250000 0.972270 0.609605 Bi\n0.250000 0.472270 0.890395 Bi\n0.750000 0.027730 0.390395 Bi\n0.750000 0.851819 0.920250 Sb\n0.250000 0.148180 0.079751 Sb\n0.750000 0.351819 0.579751 Sb\n0.250000 0.648180 0.420249 Sb\n0.750000 0.437408 0.402668 S\n0.750000 0.217835 0.285805 S\n0.250000 0.394342 0.193178 S\n0.250000 0.282164 0.785805 S\n0.750000 0.264741 0.988662 S\n0.250000 0.735259 0.011338 S\n0.750000 0.105658 0.693178 S\n0.250000 0.062592 0.902668 S\n0.750000 0.605657 0.806822 S\n0.750000 0.717835 0.214195 S\n0.250000 0.562592 0.597332 S\n0.250000 0.235259 0.488662 S\n0.250000 0.894342 0.306822 S\n0.750000 0.937408 0.097332 S\n0.750000 0.764741 0.511338 S\n0.250000 0.782164 0.714195 S\n",
"nsites": 28,
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"elements": [
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"Bi",
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"S"
],
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"density": 5.842771952363277,
"density_atomic": 0.047839985744283324,
"volume": 585.2844553438414,
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"formula_full": "Fe4 Bi4 Sb4 S16",
"formula_reduced": "FeBiSbS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-57293",
"created_at": "2022-09-04T14:38:16.689208Z",
"updated_at": "2022-09-04T14:38:16.689230Z",
"structure_string": "Nd6 B2 W2 O18\n1.0\n4.373105 -7.574440 0.000000\n4.373105 7.574440 -0.000000\n0.000000 0.000000 5.551013\nNd B W O\n6 2 2 18\ndirect\n0.725639 0.640967 0.205965 Nd\n0.084671 0.725639 0.705964 Nd\n0.359032 0.084671 0.205965 Nd\n0.915328 0.274360 0.205965 Nd\n0.640967 0.915328 0.705964 Nd\n0.274360 0.359032 0.705964 Nd\n0.000000 0.000000 0.363406 B\n0.000000 0.000000 0.863405 B\n0.333332 0.666666 0.248409 W\n0.666666 0.333332 0.748409 W\n0.483214 0.620884 0.475664 O\n0.046668 0.870749 0.355260 O\n0.379115 0.862330 0.475664 O\n0.516785 0.379115 0.975664 O\n0.529549 0.729080 0.043939 O\n0.870748 0.824078 0.855260 O\n0.862329 0.483214 0.975664 O\n0.199530 0.470450 0.043939 O\n0.729081 0.199530 0.543939 O\n0.270918 0.800469 0.043939 O\n0.620884 0.137669 0.975664 O\n0.137669 0.516785 0.475664 O\n0.470450 0.270919 0.543939 O\n0.129251 0.175921 0.355260 O\n0.800469 0.529549 0.543939 O\n0.175921 0.046669 0.855260 O\n0.953331 0.129250 0.855260 O\n0.824078 0.953330 0.355260 O\n",
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"W",
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],
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"density_atomic": 0.07614043549375847,
"volume": 367.7415268040497,
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"formula_full": "Nd6 B2 W2 O18",
"formula_reduced": "Nd3BWO9",
"formula_anonymous": "ABC3D9",
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"spacegroup": 173
},
{
"id": "jvasp-46789",
"created_at": "2022-09-04T14:38:05.756115Z",
"updated_at": "2022-09-04T14:38:05.756133Z",
"structure_string": "Li4 Si6 Ni2 O16\n1.0\n0.000000 6.394744 0.127334\n8.114064 0.000000 0.000000\n0.000000 -1.927745 -6.431884\nLi Si Ni O\n4 6 2 16\ndirect\n0.832190 0.680617 0.244995 Li\n0.606230 0.182581 0.545872 Li\n0.393770 0.682581 0.454127 Li\n0.167810 0.180617 0.755005 Li\n0.782897 0.322730 0.933467 Si\n0.805314 0.834789 0.671570 Si\n0.576892 0.974017 0.951201 Si\n0.217104 0.822730 0.066533 Si\n0.423109 0.474017 0.048799 Si\n0.194686 0.334789 0.328430 Si\n0.004505 0.014274 0.365634 Ni\n-0.004504 0.514274 0.634366 Ni\n0.758573 0.683655 0.505944 O\n0.611177 0.166682 0.894485 O\n0.247794 0.409695 0.839178 O\n0.578624 0.863887 0.742162 O\n0.798781 0.359492 0.703493 O\n0.878095 0.012455 0.597727 O\n0.241427 0.183656 0.494056 O\n0.320322 0.974424 0.959710 O\n0.201219 0.859492 0.296507 O\n0.421376 0.363887 0.257838 O\n0.752206 0.909695 0.160822 O\n0.388823 0.666682 0.105515 O\n0.679678 0.474425 0.040290 O\n0.008397 0.265548 0.112384 O\n0.121905 0.512454 0.402273 O\n-0.008396 0.765548 0.887615 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08440300194098667,
"volume": 331.74175510460145,
"volume_molar": 7.134984090033424,
"formula_full": "Li4 Si6 Ni2 O16",
"formula_reduced": "Li2Si3NiO8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-46642",
"created_at": "2022-09-04T14:38:15.901369Z",
"updated_at": "2022-09-04T14:38:15.901389Z",
"structure_string": "Li4 V2 Cr3 Fe3 O16\n1.0\n5.693578 -0.012893 0.000850\n-2.857894 4.950010 0.000064\n0.001146 0.000523 9.311598\nLi V Cr Fe O\n4 2 3 3 16\ndirect\n0.343996 0.672007 0.891123 Li\n0.990189 0.995108 0.995884 Li\n0.987206 0.993618 0.494398 Li\n0.675571 0.337795 0.396464 Li\n0.335948 0.667986 0.497635 V\n0.673219 0.336622 0.993200 V\n0.179411 0.833294 0.214562 Cr\n0.179414 0.346137 0.214565 Cr\n0.336730 0.168375 0.714441 Cr\n0.829950 0.177968 0.714836 Fe\n0.647821 0.823919 0.212842 Fe\n0.829948 0.651999 0.714834 Fe\n0.339166 0.169600 0.095463 O\n0.826352 0.661442 0.099901 O\n0.668663 0.334342 0.603855 O\n0.520969 0.042426 0.840061 O\n0.520967 0.478563 0.840056 O\n0.659600 0.829809 0.601535 O\n0.486823 0.523127 0.344276 O\n0.045706 0.522861 0.341194 O\n0.165230 0.336705 0.595829 O\n0.986883 0.993448 0.807217 O\n0.992419 0.996219 0.304348 O\n0.332906 0.666466 0.097193 O\n0.966532 0.483275 0.842115 O\n0.165233 0.828543 0.595831 O\n0.486822 0.963712 0.344272 O\n0.826355 0.164937 0.099904 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.493102922447296,
"density_atomic": 0.10683428328866491,
"volume": 262.08815314784624,
"volume_molar": 5.636899106374169,
"formula_full": "Li4 V2 Cr3 Fe3 O16",
"formula_reduced": "Li4V2Cr3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-40659",
"created_at": "2022-09-04T14:38:06.088188Z",
"updated_at": "2022-09-04T14:38:06.088217Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n0.000000 4.734154 0.011076\n6.147317 0.000000 0.000000\n0.000000 -0.026905 -10.594161\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.006828 0.246874 0.991715 Li\n0.006828 0.753126 0.991715 Li\n0.496268 0.747601 0.501964 Li\n0.496268 0.252400 0.501964 Li\n0.029980 0.000000 0.720078 Mn\n0.474990 0.000000 0.219145 Mn\n0.533628 0.500000 0.780815 Mn\n0.976066 0.500000 0.274724 Nb\n0.906536 0.000000 0.414750 P\n0.589542 0.000000 0.909582 P\n0.417259 0.500000 0.085267 P\n0.084992 0.500000 0.595262 P\n0.767297 0.800180 0.346051 O\n0.761037 0.500000 0.597484 O\n0.741254 0.500000 0.083857 O\n0.721426 0.201171 0.840435 O\n0.721426 0.798829 0.840435 O\n0.715239 0.000000 0.045534 O\n0.286650 0.500000 0.950981 O\n0.218924 0.298645 0.663708 O\n0.286036 0.297409 0.155372 O\n0.265028 0.000000 0.906203 O\n0.229614 0.000000 0.407815 O\n0.218924 0.701355 0.663708 O\n0.767297 0.199820 0.346051 O\n0.209614 0.500000 0.459492 O\n0.286036 0.702591 0.155372 O\n0.784983 0.000000 0.550517 O\n",
"nsites": 28,
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"elements": [
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"density": 3.5836064570907893,
"density_atomic": 0.09081677024457137,
"volume": 308.31310037337204,
"volume_molar": 6.631088887858769,
"formula_full": "Li4 Mn3 Nb1 P4 O16",
"formula_reduced": "Li4Mn3Nb(PO4)4",
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{
"id": "jvasp-21255",
"created_at": "2022-09-04T14:38:08.067411Z",
"updated_at": "2022-09-04T14:38:08.067435Z",
"structure_string": "Ca4 Ga8 O16\n1.0\n3.021634 -0.000000 0.000000\n0.000000 9.193529 0.000000\n0.000000 0.000000 10.658604\nCa Ga O\n4 8 16\ndirect\n0.749999 0.757419 0.654541 Ca\n0.250000 0.242581 0.345459 Ca\n0.749999 0.257419 0.845459 Ca\n0.250000 0.742581 0.154541 Ca\n0.250000 0.082382 0.604362 Ga\n0.749999 0.917618 0.395638 Ga\n0.749999 0.417618 0.104362 Ga\n0.250000 0.582382 0.895638 Ga\n0.250000 0.564869 0.388360 Ga\n0.749999 0.935131 0.888359 Ga\n0.250000 0.064869 0.111640 Ga\n0.749999 0.435131 0.611640 Ga\n0.250000 0.381870 0.977191 O\n0.250000 0.795633 0.837657 O\n0.749999 0.204367 0.162343 O\n0.749999 0.118130 0.477191 O\n0.250000 0.881870 0.522808 O\n0.749999 0.618130 0.022808 O\n0.749999 0.527037 0.783417 O\n0.749999 0.917290 0.072173 O\n0.749999 0.027037 0.716582 O\n0.250000 0.972963 0.283417 O\n0.749999 0.417290 0.427827 O\n0.250000 0.582710 0.572172 O\n0.749999 0.704367 0.337657 O\n0.250000 0.082710 0.927827 O\n0.250000 0.472963 0.216583 O\n0.250000 0.295633 0.662343 O\n",
"nsites": 28,
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"elements": [
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"Ga",
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],
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"density": 5.4628860442936995,
"density_atomic": 0.09456568989429123,
"volume": 296.0904745822651,
"volume_molar": 6.368208984391438,
"formula_full": "Ca4 Ga8 O16",
"formula_reduced": "Ca(GaO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-35263",
"created_at": "2022-09-04T14:38:06.797823Z",
"updated_at": "2022-09-04T14:38:06.797852Z",
"structure_string": "Na8 Zn8 Se12\n1.0\n7.341324 -0.000000 -0.000000\n-0.000000 7.341324 -0.000000\n-0.000000 -0.000000 12.082831\nNa Zn Se\n8 8 12\ndirect\n0.940684 0.344648 0.445614 Na\n0.059316 0.655352 0.945614 Na\n0.844647 0.559315 0.695614 Na\n0.155352 0.440684 0.195614 Na\n0.655352 0.059316 0.054386 Na\n0.344648 0.940684 0.554386 Na\n0.559315 0.844647 0.304386 Na\n0.440684 0.155352 0.804386 Na\n0.690247 0.523095 0.115789 Zn\n0.309752 0.476905 0.615789 Zn\n0.023095 0.809752 0.365789 Zn\n0.976904 0.190247 0.865789 Zn\n0.476905 0.309752 0.384211 Zn\n0.809752 0.023095 0.634211 Zn\n0.190247 0.976904 0.134211 Zn\n0.523095 0.690247 0.884211 Zn\n0.781844 0.781844 0.500000 Se\n0.585296 0.277939 0.580528 Se\n0.414703 0.722060 0.080528 Se\n0.777939 0.914703 0.830528 Se\n0.222060 0.085296 0.330528 Se\n0.722060 0.414703 0.919472 Se\n0.277939 0.585296 0.419472 Se\n0.914703 0.777939 0.169472 Se\n0.085296 0.222060 0.669472 Se\n0.718155 0.281844 0.250000 Se\n0.281844 0.718155 0.750000 Se\n0.218155 0.218155 0.000000 Se\n",
"nsites": 28,
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],
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"volume": 651.2046367743347,
"volume_molar": 14.005878522213273,
"formula_full": "Na8 Zn8 Se12",
"formula_reduced": "Na2Zn2Se3",
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"spacegroup": 96
},
{
"id": "jvasp-45175",
"created_at": "2022-09-04T14:38:07.222627Z",
"updated_at": "2022-09-04T14:38:07.222652Z",
"structure_string": "Li4 Cr8 O16\n1.0\n5.777482 0.000055 -0.000064\n-2.888693 5.003363 0.000127\n0.000298 -0.000517 9.298553\nLi Cr O\n4 8 16\ndirect\n0.333319 0.666685 0.892002 Li\n0.999961 0.999954 0.996517 Li\n0.000039 -0.000008 0.496516 Li\n0.666682 0.333366 0.392002 Li\n0.829374 0.170647 0.712217 Cr\n0.829366 0.658747 0.712228 Cr\n0.341252 0.170641 0.712226 Cr\n0.666655 0.333335 0.988387 Cr\n0.170626 0.341271 0.212217 Cr\n0.333346 0.666680 0.488387 Cr\n0.170635 0.829381 0.212228 Cr\n0.658748 0.829390 0.212227 Cr\n0.332399 0.166208 0.102310 O\n0.833781 0.667571 0.102331 O\n0.666651 0.333341 0.600108 O\n0.520885 0.041780 0.841576 O\n0.520884 0.479136 0.841583 O\n0.667602 0.833809 0.602310 O\n0.479116 0.520895 0.341576 O\n0.041779 0.520905 0.341591 O\n0.166218 0.332439 0.602319 O\n-0.000002 0.000019 0.808525 O\n0.000002 0.000021 0.308525 O\n0.333349 0.666690 0.100108 O\n0.958222 0.479129 0.841591 O\n0.166220 0.833790 0.602330 O\n0.479116 0.958253 0.341583 O\n0.833782 0.166222 0.102320 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.3227189403060065,
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"volume": 268.79325846804016,
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"formula_full": "Li4 Cr8 O16",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.932702685714286,
"spacegroup": 186
},
{
"id": "jvasp-117436",
"created_at": "2022-09-04T14:38:27.447957Z",
"updated_at": "2022-09-04T14:38:27.447978Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.787645 -0.000019 -0.000246\n0.000048 9.619629 -0.000342\n0.000360 0.000241 6.975047\nLi Ni P O\n4 4 4 16\ndirect\n0.240329 0.173408 0.987663 Li\n0.740330 0.326592 0.487663 Li\n0.240329 0.673408 0.512338 Li\n0.740331 0.826592 0.012336 Li\n0.721076 0.372612 0.985787 Ni\n0.221076 0.627388 0.014213 Ni\n0.221074 0.127389 0.485788 Ni\n0.721074 0.872612 0.514212 Ni\n0.255216 0.906866 0.240157 P\n0.755217 0.593134 0.740156 P\n0.255216 0.406866 0.259844 P\n0.755215 0.093133 0.759844 P\n0.129465 0.324286 0.427884 O\n0.629466 0.175714 0.927883 O\n0.129574 0.867506 0.442562 O\n0.629574 0.632495 0.942561 O\n0.129572 0.367504 0.057439 O\n0.629573 0.132495 0.557438 O\n0.572027 0.874472 0.251596 O\n0.698167 0.435446 0.715117 O\n0.572028 0.374472 0.248403 O\n0.072026 0.125528 0.748404 O\n0.698167 0.935446 0.784883 O\n0.198167 0.564554 0.284884 O\n0.629467 0.675714 0.572116 O\n0.198165 0.064554 0.215116 O\n0.072027 0.625528 0.751598 O\n0.129466 0.824285 0.072117 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.320800667885524,
"density_atomic": 0.08716269062235601,
"volume": 321.2383624240529,
"volume_molar": 6.9090808429626485,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-59044",
"created_at": "2022-09-04T14:38:18.226974Z",
"updated_at": "2022-09-04T14:38:18.226999Z",
"structure_string": "Ca4 Nb8 O16\n1.0\n5.114132 -0.000000 0.000000\n-0.000000 5.907895 0.000000\n0.000000 0.000000 11.958302\nCa Nb O\n4 8 16\ndirect\n0.309460 0.250000 0.996197 Ca\n0.309460 0.749999 0.503802 Ca\n0.690540 0.749999 0.003802 Ca\n0.690540 0.250000 0.496197 Ca\n0.844185 0.000000 0.250000 Nb\n0.155815 0.500000 0.750000 Nb\n0.844185 0.500000 0.250000 Nb\n0.155815 0.000000 0.750000 Nb\n0.659209 0.250000 0.753877 Nb\n0.340791 0.250000 0.253877 Nb\n0.340791 0.749999 0.246123 Nb\n0.659209 0.749999 0.746123 Nb\n0.006401 0.749999 0.138813 O\n0.014155 0.250000 0.142382 O\n0.014155 0.749999 0.357618 O\n0.993599 0.749999 0.638813 O\n0.993599 0.250000 0.861186 O\n0.006401 0.250000 0.361187 O\n0.507787 0.995358 0.363177 O\n0.507787 0.504641 0.363177 O\n0.492212 0.495359 0.636823 O\n0.492212 0.504641 0.863177 O\n0.492212 0.004641 0.636823 O\n0.492212 0.995358 0.863177 O\n0.985845 0.250000 0.642382 O\n0.507787 0.495359 0.136823 O\n0.507787 0.004641 0.136823 O\n0.985845 0.749999 0.857618 O\n",
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"elements": [
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],
"chemical_system": "Ca-Nb-O",
"density": 5.329244524034999,
"density_atomic": 0.07749680765209802,
"volume": 361.30520531502145,
"volume_molar": 7.770824299027711,
"formula_full": "Ca4 Nb8 O16",
"formula_reduced": "CaNb2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.884529031428571,
"spacegroup": 57
}
]
}