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{
"id": "jvasp-48234",
"created_at": "2022-09-04T14:37:40.707352Z",
"updated_at": "2022-09-04T14:37:40.707378Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.737054 0.000000 0.000000\n0.000000 5.707988 0.000000\n0.000000 0.000000 10.074709\nLi Cr Si O\n4 4 4 16\ndirect\n-0.000012 0.256415 0.500080 Li\n0.500011 0.256415 0.000080 Li\n0.499988 0.756415 0.999920 Li\n0.000012 0.756415 0.499920 Li\n0.001876 0.006551 0.231961 Cr\n0.498123 0.006551 0.731961 Cr\n0.501876 0.506551 0.268039 Cr\n-0.001876 0.506551 0.768039 Cr\n0.941225 0.006549 0.907926 Si\n0.558774 0.006549 0.407926 Si\n0.441225 0.506549 0.592074 Si\n0.058774 0.506549 0.092074 Si\n0.777582 0.226776 0.828002 O\n0.782657 0.506536 0.598883 O\n0.717341 0.506536 0.098883 O\n0.722416 0.226776 0.328002 O\n0.722433 0.786312 0.328011 O\n0.690134 0.006554 0.558081 O\n0.309865 0.506554 0.441919 O\n0.222433 0.286312 0.171989 O\n0.277583 0.726776 0.671998 O\n0.282658 0.006536 0.901117 O\n0.217342 0.006536 0.401117 O\n0.222417 0.726776 0.171998 O\n0.777566 0.786312 0.828011 O\n0.190135 0.506554 0.941920 O\n0.277566 0.286312 0.671989 O\n0.809865 0.006554 0.058081 O\n",
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{
"id": "jvasp-59498",
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"structure_string": "Ca4 Al4 F20\n1.0\n0.000000 5.357112 -0.001749\n9.923655 0.000000 0.000000\n0.000000 -2.494385 -6.922380\nCa Al F\n4 4 20\ndirect\n0.469989 0.980573 0.744591 Ca\n0.530010 0.480573 0.755409 Ca\n0.530010 0.019427 0.255409 Ca\n0.469989 0.519426 0.244591 Ca\n0.105242 0.753346 0.400310 Al\n0.894757 0.253346 0.099690 Al\n0.894757 0.246654 0.599690 Al\n0.105241 0.746654 0.900310 Al\n0.108612 0.106816 0.684870 F\n0.837401 0.640182 0.361137 F\n0.162598 0.140182 0.138864 F\n0.387146 0.872460 0.444763 F\n0.837401 0.859818 0.861137 F\n0.612853 0.372460 0.055237 F\n0.891386 0.606816 0.815131 F\n0.162598 0.359818 0.638864 F\n0.891387 0.893184 0.315131 F\n0.863138 0.288957 0.840939 F\n0.136861 0.711043 0.159061 F\n0.863138 0.211043 0.340939 F\n0.387146 0.627540 0.944763 F\n0.136861 0.788956 0.659061 F\n0.347569 0.882373 0.991824 F\n0.652429 0.382373 0.508177 F\n0.652430 0.117626 0.008176 F\n0.347569 0.617626 0.491824 F\n0.108613 0.393184 0.184870 F\n0.612853 0.127540 0.555237 F\n",
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"volume": 368.05176808512186,
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"formula_full": "Ca4 Al4 F20",
"formula_reduced": "CaAlF5",
"formula_anonymous": "ABC5",
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"spacegroup": 14
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{
"id": "jvasp-38749",
"created_at": "2022-09-04T14:37:59.762524Z",
"updated_at": "2022-09-04T14:37:59.762547Z",
"structure_string": "Li4 Ti8 O16\n1.0\n0.000000 8.184204 0.006193\n3.847836 0.000000 0.000000\n0.000000 -0.012549 -8.987240\nLi Ti O\n4 8 16\ndirect\n0.996681 0.750001 0.097950 Li\n0.003318 0.250000 0.902050 Li\n0.250634 0.250000 0.590942 Li\n0.749365 0.750001 0.409059 Li\n0.726748 0.250000 0.129334 Ti\n0.260554 0.250000 0.141536 Ti\n0.491575 0.250000 0.363456 Ti\n0.010700 0.250000 0.360609 Ti\n0.989299 0.750001 0.639392 Ti\n0.739446 0.750001 0.858464 Ti\n0.273252 0.750001 0.870666 Ti\n0.508424 0.750001 0.636544 Ti\n0.008657 0.250000 0.600391 O\n0.751005 0.250000 0.344689 O\n0.248719 0.250000 0.365102 O\n0.991343 0.750001 0.399610 O\n0.509154 0.750001 0.401709 O\n0.490845 0.250000 0.598292 O\n0.751281 0.750001 0.634898 O\n0.755126 0.750001 0.096290 O\n0.001726 0.750001 0.857006 O\n0.502354 0.750001 0.859851 O\n0.760295 0.250000 0.899015 O\n0.244873 0.250000 0.903710 O\n0.998274 0.250000 0.142994 O\n0.239704 0.750001 0.100986 O\n0.248994 0.750001 0.655312 O\n0.497645 0.250000 0.140149 O\n",
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"volume": 283.0211427864136,
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"formula_full": "Li4 Ti8 O16",
"formula_reduced": "LiTi2O4",
"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-35184",
"created_at": "2022-09-04T14:38:00.764806Z",
"updated_at": "2022-09-04T14:38:00.764828Z",
"structure_string": "Zn8 Si4 O16\n1.0\n5.116912 -0.000000 0.000000\n0.000000 6.706247 0.000000\n0.000000 0.000000 10.384260\nZn Si O\n8 4 16\ndirect\n0.329452 0.000254 0.655998 Zn\n0.170548 0.499747 0.155998 Zn\n0.670548 0.500254 0.344002 Zn\n0.829452 -0.000254 0.844002 Zn\n0.670548 -0.000254 0.344002 Zn\n0.829452 0.500254 0.844002 Zn\n0.329452 0.499747 0.655998 Zn\n0.170548 0.000254 0.155998 Zn\n0.327519 0.250000 0.908737 Si\n0.172481 0.250000 0.408737 Si\n0.672481 0.750000 0.091263 Si\n0.827519 0.750000 0.591263 Si\n0.210283 0.451029 0.837497 O\n0.289717 0.048971 0.337497 O\n0.210283 0.048971 0.837497 O\n0.289717 0.451029 0.337497 O\n0.789717 0.548971 0.162503 O\n0.710283 0.951029 0.662503 O\n0.261556 0.250000 0.560890 O\n0.352336 0.750000 0.110408 O\n0.738443 0.750000 0.439110 O\n0.761556 0.750000 0.939110 O\n0.647663 0.250000 0.889592 O\n0.852336 0.250000 0.389592 O\n0.710283 0.548971 0.662503 O\n0.147663 0.750000 0.610408 O\n0.238444 0.250000 0.060890 O\n0.789717 0.951029 0.162503 O\n",
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"volume": 356.3387453520522,
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"formula_full": "Zn8 Si4 O16",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-57059",
"created_at": "2022-09-04T14:37:42.489015Z",
"updated_at": "2022-09-04T14:37:42.489042Z",
"structure_string": "Nd6 Si4 Cl2 O16\n1.0\n6.440728 -0.000000 -0.000000\n-3.220364 7.010874 -1.042852\n-0.000000 0.005594 8.826300\nNd Si Cl O\n6 4 2 16\ndirect\n0.790960 0.370357 0.171152 Nd\n0.420603 0.629642 0.328848 Nd\n0.579398 0.370357 0.671152 Nd\n0.923382 -0.000000 0.750000 Nd\n0.209040 0.629642 0.828848 Nd\n0.076618 -0.000000 0.250000 Nd\n0.896063 0.683863 0.475113 Si\n0.787800 0.683863 0.975113 Si\n0.212200 0.316136 0.024887 Si\n0.103937 0.316136 0.524887 Si\n0.474354 -0.000000 0.750000 Cl\n0.525646 -0.000000 0.250000 Cl\n0.266423 0.308545 0.843745 O\n0.679539 0.474538 0.418607 O\n0.904713 0.287566 0.645441 O\n0.795000 0.474538 0.918607 O\n0.794438 0.846357 0.468561 O\n0.617147 0.712433 0.854559 O\n0.382853 0.287566 0.145441 O\n0.095287 0.712433 0.354559 O\n0.205000 0.525461 0.081393 O\n0.948081 0.153643 0.031439 O\n0.320461 0.525461 0.581393 O\n0.042121 0.308545 0.343745 O\n0.733577 0.691454 0.156255 O\n0.957879 0.691454 0.656255 O\n0.051919 0.846356 0.968561 O\n0.205563 0.153642 0.531439 O\n",
"nsites": 28,
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"formula_full": "Nd6 Si4 Cl2 O16",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-43669",
"created_at": "2022-09-04T14:37:50.890960Z",
"updated_at": "2022-09-04T14:37:50.890980Z",
"structure_string": "Li4 V3 Ni3 W2 O16\n1.0\n5.850239 0.001296 -0.000374\n-2.923995 5.064505 -0.000008\n0.000624 0.000364 9.698080\nLi V Ni W O\n4 3 3 2 16\ndirect\n0.323794 0.661908 0.901600 Li\n0.005891 0.002956 0.986945 Li\n0.003147 0.001586 0.490023 Li\n0.662620 0.331321 0.405968 Li\n0.182954 0.829158 0.218914 V\n0.182956 0.353816 0.218914 V\n0.352580 0.176301 0.727153 V\n0.823963 0.656568 0.712187 Ni\n0.823964 0.167417 0.712187 Ni\n0.659874 0.829947 0.212809 Ni\n0.336515 0.668269 0.496063 W\n0.680710 0.340363 0.990876 W\n0.350399 0.175212 0.098357 O\n0.840635 0.661994 0.087466 O\n0.636156 0.318089 0.607235 O\n0.501303 0.031888 0.853918 O\n0.501305 0.469437 0.853919 O\n0.660428 0.830227 0.582906 O\n0.472541 0.512567 0.346507 O\n0.035022 0.517522 0.346790 O\n0.175477 0.343220 0.588166 O\n0.014067 0.007045 0.797181 O\n0.012451 0.006236 0.299495 O\n0.319435 0.659727 0.101734 O\n0.953132 0.476577 0.848392 O\n0.175480 0.832281 0.588165 O\n0.472540 0.959995 0.346507 O\n0.840634 0.178662 0.087466 O\n",
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"density_atomic": 0.09743300809165689,
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"volume_molar": 6.180801432646798,
"formula_full": "Li4 V3 Ni3 W2 O16",
"formula_reduced": "Li4V3Ni3(WO8)2",
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{
"id": "jvasp-40649",
"created_at": "2022-09-04T14:38:00.990256Z",
"updated_at": "2022-09-04T14:38:00.990283Z",
"structure_string": "Li4 Mn3 Co2 Ni3 O16\n1.0\n-5.694845 -0.000324 0.000061\n2.847107 4.895283 -0.037695\n-0.000079 -0.178659 -9.158331\nLi Mn Co Ni O\n4 3 2 3 16\ndirect\n0.669951 0.339923 0.896114 Li\n0.998798 0.997616 0.995031 Li\n0.995223 0.990468 0.497176 Li\n0.332732 0.665482 0.398398 Li\n0.339090 0.169725 0.213506 Mn\n0.830616 0.169726 0.213506 Mn\n0.169207 0.338435 0.713245 Mn\n0.665572 0.331166 0.487192 Co\n0.336710 0.673443 0.983068 Co\n0.659377 0.829147 0.712623 Ni\n0.830638 0.661296 0.212354 Ni\n0.169749 0.829146 0.712622 Ni\n0.167623 0.335264 0.102155 O\n0.175961 0.846179 0.095145 O\n0.332871 0.665759 0.608718 O\n0.476455 0.518436 0.842623 O\n0.041959 0.518434 0.842623 O\n0.831913 0.663847 0.593580 O\n0.957825 0.472332 0.345799 O\n0.518175 0.036374 0.339072 O\n0.838788 0.168384 0.597651 O\n-0.001631 -0.003241 0.805842 O\n-0.000508 -0.000990 0.308112 O\n0.666811 0.333637 0.107162 O\n0.481546 0.963113 0.845918 O\n0.329576 0.168384 0.597650 O\n0.514487 0.472330 0.345800 O\n0.670193 0.846180 0.095146 O\n",
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"volume": 255.34470653351082,
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"formula_full": "Li4 Mn3 Co2 Ni3 O16",
"formula_reduced": "Li4Mn3Co2Ni3O16",
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{
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"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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"elements": [
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],
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"density_atomic": 0.10548803809353602,
"volume": 265.4329391847487,
"volume_molar": 5.70883757896813,
"formula_full": "Li4 V4 C4 O16",
"formula_reduced": "LiVCO4",
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"spacegroup": 14
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{
"id": "jvasp-40660",
"created_at": "2022-09-04T14:38:00.618735Z",
"updated_at": "2022-09-04T14:38:00.618745Z",
"structure_string": "Li4 Cr2 Fe2 P4 O16\n1.0\n0.000000 4.670468 -0.056569\n5.843353 0.000000 0.000000\n0.000000 -0.189862 -9.918973\nLi Cr Fe P O\n4 2 2 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\n0.490848 0.750000 0.230985 Cr\n0.509153 0.250000 0.769015 Cr\n0.989479 0.250000 0.269646 Fe\n0.010522 0.750000 0.730354 Fe\n0.576981 0.750000 0.905169 P\n0.081855 0.250000 0.593554 P\n0.918146 0.750000 0.406445 P\n0.423020 0.250000 0.094831 P\n0.715559 0.962054 0.832227 O\n0.715559 0.537945 0.832227 O\n0.220593 0.462217 0.668584 O\n0.220593 0.037783 0.668584 O\n0.753013 0.250000 0.595313 O\n0.794484 0.750000 0.550691 O\n0.205517 0.250000 0.449309 O\n0.751003 0.250000 0.094648 O\n0.779408 0.962217 0.331416 O\n0.779408 0.537783 0.331416 O\n0.284442 0.462054 0.167772 O\n0.284442 0.037946 0.167772 O\n0.248998 0.750000 0.905352 O\n0.706138 0.750000 0.050190 O\n0.246987 0.750000 0.404687 O\n0.293863 0.250000 0.949810 O\n",
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"formula_full": "Li4 Cr2 Fe2 P4 O16",
"formula_reduced": "Li2CrFe(PO4)2",
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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",
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"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-45779",
"created_at": "2022-09-04T14:38:00.261274Z",
"updated_at": "2022-09-04T14:38:00.261301Z",
"structure_string": "Li8 V4 O4 F12\n1.0\n0.000000 4.918869 -0.000302\n11.423305 0.000000 0.000000\n0.000000 -0.000344 -5.033124\nLi V O F\n8 4 4 12\ndirect\n0.000000 0.789216 0.000000 Li\n0.000000 0.654014 0.500000 Li\n0.000000 0.362916 0.000000 Li\n0.000000 0.222733 0.500000 Li\n0.500001 0.722726 0.499999 Li\n0.500000 0.289215 -0.000000 Li\n0.500001 0.154019 0.499999 Li\n0.500000 0.862910 -0.000000 Li\n0.000000 0.931518 0.500000 V\n0.000000 0.052971 0.000000 V\n0.500001 0.431521 0.499999 V\n0.500000 0.552973 -0.000000 V\n0.792281 0.938381 0.177817 O\n0.707724 0.438382 0.177812 O\n0.292277 0.438382 0.822187 O\n0.207720 0.938381 0.822182 O\n0.231549 0.062531 0.334697 F\n0.224852 0.803849 0.326358 F\n0.219694 0.188555 0.818262 F\n0.280307 0.688552 0.818263 F\n0.275153 0.303850 0.326353 F\n0.268450 0.562529 0.334701 F\n0.731551 0.562529 0.665297 F\n0.719694 0.688552 0.181736 F\n0.724848 0.303850 0.673646 F\n0.775149 0.803849 0.673641 F\n0.780307 0.188555 0.181737 F\n0.768452 0.062531 0.665302 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.236836154054362,
"density_atomic": 0.09900642303147705,
"volume": 282.8099343726212,
"volume_molar": 6.082575832565312,
"formula_full": "Li8 V4 O4 F12",
"formula_reduced": "Li2VOF3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 0.8502140782142857,
"spacegroup": 30
},
{
"id": "jvasp-35261",
"created_at": "2022-09-04T14:38:04.922540Z",
"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,
"nelements": 3,
"elements": [
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"Zn",
"Se"
],
"chemical_system": "Na-Se-Zn",
"density": 4.155895971582138,
"density_atomic": 0.042349829856335015,
"volume": 661.1596810420607,
"volume_molar": 14.219988085971405,
"formula_full": "Na8 Zn8 Se12",
"formula_reduced": "Na2Zn2Se3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.170530480952381,
"spacegroup": 15
}
]
}