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{
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{
"id": "jvasp-59080",
"created_at": "2022-09-04T14:38:36.137118Z",
"updated_at": "2022-09-04T14:38:36.137141Z",
"structure_string": "Te6 Pd20\n1.0\n7.733847 0.000000 4.465138\n2.577949 7.291540 4.465138\n0.000000 0.000000 8.930277\nTe Pd\n6 20\ndirect\n0.625000 0.125000 0.625000 Te\n0.625000 0.625000 0.125000 Te\n0.625000 0.625000 0.625000 Te\n0.250000 0.250000 0.250000 Te\n0.000000 0.000000 0.000000 Te\n0.125000 0.625000 0.625000 Te\n0.507529 0.992472 0.507529 Pd\n0.992472 0.507528 0.992472 Pd\n0.992472 0.507528 0.507529 Pd\n0.507529 0.507528 0.992472 Pd\n0.992472 0.992472 0.507529 Pd\n0.507529 0.992472 0.992472 Pd\n0.742472 0.257528 0.742472 Pd\n0.365933 0.365932 0.365933 Pd\n0.742472 0.742472 0.257529 Pd\n0.257529 0.257528 0.742472 Pd\n0.742472 0.257528 0.257529 Pd\n0.884068 0.347796 0.884068 Pd\n0.347796 0.884068 0.884068 Pd\n0.884068 0.884068 0.347796 Pd\n0.884068 0.884068 0.884068 Pd\n0.365933 0.902204 0.365933 Pd\n0.902204 0.365932 0.365933 Pd\n0.365933 0.365932 0.902204 Pd\n0.257529 0.742472 0.742472 Pd\n0.257529 0.742472 0.257529 Pd\n",
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{
"id": "jvasp-19166",
"created_at": "2022-09-04T14:38:36.581548Z",
"updated_at": "2022-09-04T14:38:36.581577Z",
"structure_string": "Mg4 Ta4 Sn2 O16\n1.0\n-5.293614 0.001119 0.011148\n-0.000528 -6.029496 -0.001957\n0.328042 3.015201 10.409364\nMg Ta Sn O\n4 4 2 16\ndirect\n0.243480 0.870220 0.459740 Mg\n0.255517 0.410617 0.540244 Mg\n0.755563 0.128940 0.540204 Mg\n0.743519 0.588532 0.459697 Mg\n0.269018 0.042271 0.745441 Ta\n0.230009 0.296260 0.254564 Ta\n0.730030 0.956865 0.254503 Ta\n0.769045 0.702872 0.745382 Ta\n0.749517 0.305905 0.000525 Sn\n0.249543 0.693192 0.999411 Sn\n0.119803 0.157330 0.607010 O\n0.379257 0.550121 0.392948 O\n0.879237 0.841823 0.392941 O\n0.619783 0.449038 0.606989 O\n0.947291 0.301449 0.383170 O\n0.551835 0.918618 0.616898 O\n0.884498 0.547025 0.860215 O\n0.037280 0.999112 0.168334 O\n0.114549 0.452064 0.139710 O\n0.384167 0.313230 0.860286 O\n0.461561 0.831092 0.831609 O\n0.051768 0.697710 0.616780 O\n0.537513 0.168060 0.168343 O\n0.961793 0.000009 0.831627 O\n0.614872 0.685912 0.139659 O\n0.447210 0.080540 0.383048 O\n",
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],
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"density_atomic": 0.07825784692568435,
"volume": 332.2350540092198,
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"formula_full": "Mg4 Ta4 Sn2 O16",
"formula_reduced": "Mg2Ta2SnO8",
"formula_anonymous": "AB2C2D8",
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{
"id": "jvasp-113070",
"created_at": "2022-09-04T14:38:46.519732Z",
"updated_at": "2022-09-04T14:38:46.519756Z",
"structure_string": "Nd4 Si4 Pb2 S16\n1.0\n8.121968 -0.060235 3.734761\n3.091138 7.510983 3.734761\n-0.041470 -0.027556 10.165764\nNd Si Pb S\n4 4 2 16\ndirect\n0.060640 0.254122 0.750497 Nd\n0.441588 0.560706 0.754803 Nd\n0.254123 0.060639 0.250497 Nd\n0.560707 0.441587 0.254803 Nd\n0.646231 0.176557 0.020238 Si\n0.176558 0.646230 0.520238 Si\n0.325961 0.851345 0.980433 Si\n0.851347 0.325959 0.480433 Si\n0.913103 0.753797 0.241043 Pb\n0.753799 0.913101 0.741043 Pb\n0.099098 0.569414 0.761360 S\n0.569415 0.099097 0.261360 S\n0.796007 0.532704 0.569561 S\n0.072541 0.103305 0.548663 S\n0.615220 0.272677 0.566492 S\n0.532705 0.796005 0.069561 S\n0.272678 0.615219 0.066492 S\n0.423625 0.236281 0.952756 S\n0.236282 0.423624 0.452756 S\n0.983689 0.877448 0.420220 S\n0.408450 0.709326 0.444205 S\n0.397241 0.918920 0.739726 S\n0.709328 0.408449 0.944205 S\n0.877451 0.983687 0.920220 S\n0.103306 0.072541 0.048664 S\n0.918922 0.397239 0.239726 S\n",
"nsites": 26,
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"Pb",
"S"
],
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"density_atomic": 0.04168436310301439,
"volume": 623.7350906800785,
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"formula_full": "Nd4 Si4 Pb2 S16",
"formula_reduced": "Nd2Si2PbS8",
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{
"id": "jvasp-112729",
"created_at": "2022-09-04T14:38:43.671570Z",
"updated_at": "2022-09-04T14:38:43.671591Z",
"structure_string": "Ca10 Co4 N12\n1.0\n5.689586 0.000543 -1.049648\n-3.358270 5.189481 -0.000000\n-0.025403 -0.016439 12.441819\nCa Co N\n10 4 12\ndirect\n0.000000 0.368700 0.750000 Ca\n0.000000 0.631299 0.250000 Ca\n0.128077 0.803822 0.999356 Ca\n0.871923 0.675746 0.500644 Ca\n0.871923 0.196177 0.000644 Ca\n0.128077 0.324253 0.499356 Ca\n0.319240 0.051323 0.723861 Ca\n0.680761 0.732083 0.776139 Ca\n0.680761 0.948676 0.276139 Ca\n0.319240 0.267916 0.223861 Ca\n0.542852 0.659692 0.064659 Co\n0.457149 0.116841 0.435341 Co\n0.542852 0.883157 0.564659 Co\n0.457149 0.340307 0.935341 Co\n0.105110 0.014452 0.371263 N\n0.286644 0.676023 0.644392 N\n0.713357 0.389380 0.855608 N\n0.713357 0.323976 0.355608 N\n0.286644 0.610619 0.144392 N\n0.569142 0.233474 0.575204 N\n0.430859 0.664332 0.924796 N\n0.430859 0.766525 0.424796 N\n0.569142 0.335667 0.075204 N\n0.894891 0.985547 0.628737 N\n0.105110 0.090657 0.871263 N\n0.894891 0.909342 0.128737 N\n",
"nsites": 26,
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"Co",
"N"
],
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"density_atomic": 0.07080928283515944,
"volume": 367.1834957081366,
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"formula_full": "Ca10 Co4 N12",
"formula_reduced": "Ca5(CoN3)2",
"formula_anonymous": "A2B5C6",
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},
{
"id": "jvasp-119717",
"created_at": "2022-09-04T14:38:36.909277Z",
"updated_at": "2022-09-04T14:38:36.909301Z",
"structure_string": "Cr2 P6 O18\n1.0\n6.512582 -0.007161 -0.090337\n3.240673 5.649199 -0.090151\n-0.105243 -0.060489 9.501151\nCr P O\n2 6 18\ndirect\n0.659532 0.672201 0.499905 Cr\n0.672185 0.659517 0.999907 Cr\n0.774292 0.936237 0.762109 P\n0.936234 0.774295 0.262133 P\n0.287238 0.772582 0.738646 P\n0.772570 0.287239 0.238676 P\n0.938107 0.287151 0.749104 P\n0.287149 0.938099 0.249041 P\n0.753549 0.053297 0.248474 O\n0.053298 0.753555 0.748454 O\n0.929242 0.419324 0.882521 O\n0.419441 0.929180 0.382423 O\n0.910174 0.647056 0.135588 O\n0.647025 0.910252 0.635549 O\n0.053026 0.190171 0.246086 O\n0.190179 0.053026 0.746110 O\n0.903058 0.410200 0.612250 O\n0.755158 0.189177 0.755822 O\n0.410085 0.903094 0.112152 O\n0.690391 0.916206 0.904053 O\n0.661534 0.436260 0.366757 O\n0.436340 0.661446 0.866696 O\n0.394483 0.671829 0.597876 O\n0.671716 0.394555 0.097925 O\n0.189178 0.755154 0.255811 O\n0.916275 0.690359 0.404087 O\n",
"nsites": 26,
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],
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"density_atomic": 0.07434847858829906,
"volume": 349.70453321545,
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"formula_full": "Cr2 P6 O18",
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"formula_anonymous": "AB3C9",
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"spacegroup": 9
},
{
"id": "jvasp-116804",
"created_at": "2022-09-04T14:38:44.885411Z",
"updated_at": "2022-09-04T14:38:44.885444Z",
"structure_string": "K6 Mo4 Br2 O14\n1.0\n5.960996 0.000000 0.000000\n-2.980498 5.162374 0.000000\n-0.000000 -0.000000 15.671561\nK Mo Br O\n6 4 2 14\ndirect\n0.666667 0.333333 0.457975 K\n0.333333 0.666666 0.542025 K\n0.333333 0.666666 0.957975 K\n0.666667 0.333333 0.750000 K\n0.666667 0.333333 0.042025 K\n0.333333 0.666666 0.250000 K\n0.000000 0.000000 0.870219 Mo\n0.000000 0.000000 0.629781 Mo\n0.000000 0.000000 0.370219 Mo\n0.000000 0.000000 0.129781 Mo\n0.666667 0.333333 0.250000 Br\n0.333333 0.666666 0.750000 Br\n0.317280 0.158641 0.908962 O\n0.841359 0.682719 0.591037 O\n0.158641 0.317280 0.091038 O\n0.000000 0.000000 0.750000 O\n0.682720 0.841359 0.091038 O\n0.682720 0.841359 0.408962 O\n0.841360 0.158641 0.591037 O\n0.158640 0.841359 0.091038 O\n0.158641 0.317280 0.408962 O\n0.841359 0.682719 0.908962 O\n0.158640 0.841359 0.408962 O\n0.000000 0.000000 0.250000 O\n0.317280 0.158641 0.591037 O\n0.841360 0.158641 0.908962 O\n",
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"formula_full": "K6 Mo4 Br2 O14",
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{
"id": "jvasp-47725",
"created_at": "2022-09-04T14:38:33.289472Z",
"updated_at": "2022-09-04T14:38:33.289500Z",
"structure_string": "Li2 Fe2 P4 H2 O16\n1.0\n0.000000 4.757690 0.011371\n7.998810 0.000000 0.000000\n0.000000 -1.858020 -7.194030\nLi Fe P H O\n2 2 4 2 16\ndirect\n0.856562 0.625515 0.396615 Li\n0.143438 0.125515 0.603385 Li\n0.252087 0.499274 0.764451 Fe\n0.747913 -0.000726 0.235549 Fe\n0.879446 0.648576 0.011504 P\n0.120554 0.148576 0.988496 P\n0.377080 0.847442 0.501151 P\n0.622920 0.347442 0.498849 P\n0.717134 0.985804 0.736695 H\n0.282866 0.485804 0.263305 H\n0.607330 0.827859 0.385193 O\n0.499652 0.446619 0.316210 O\n0.378887 0.048154 0.113312 O\n0.209759 0.325514 0.948400 O\n0.500348 0.946619 0.683790 O\n0.392670 0.327859 0.614807 O\n0.106333 0.665080 0.890561 O\n0.893667 0.165080 0.109439 O\n0.263891 0.677961 0.542395 O\n0.124676 0.963327 0.396479 O\n0.000278 0.553620 0.190830 O\n0.736109 0.177961 0.457606 O\n0.790241 0.825514 0.051600 O\n0.875324 0.463327 0.603521 O\n0.999722 0.053620 0.809170 O\n0.621113 0.548154 0.886688 O\n",
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{
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"created_at": "2022-09-04T14:38:44.620945Z",
"updated_at": "2022-09-04T14:38:44.620979Z",
"structure_string": "Al16 V10\n1.0\n7.573287 -0.011469 2.568369\n-3.798372 6.551884 2.568369\n0.001628 0.002821 7.927644\nAl V\n16 10\ndirect\n0.642106 0.382175 0.350652 Al\n0.356405 0.356404 0.998873 Al\n0.002469 0.647528 0.353911 Al\n0.644814 0.644813 0.998884 Al\n0.007690 0.742409 0.646701 Al\n0.245620 0.245619 0.414795 Al\n0.742410 0.007690 0.646700 Al\n0.610307 0.253824 0.736373 Al\n0.647529 0.002469 0.353911 Al\n0.357709 0.008760 0.261713 Al\n0.008760 0.357709 0.261713 Al\n0.764262 0.349735 0.983462 Al\n0.253825 0.610306 0.736373 Al\n0.382176 0.642105 0.350652 Al\n0.654709 0.654709 0.597631 Al\n0.349735 0.764261 0.983462 Al\n0.004608 0.200665 0.004069 V\n0.791288 0.791287 0.205695 V\n0.342585 0.003012 0.645339 V\n0.003012 0.342584 0.645339 V\n0.990945 0.660386 0.007036 V\n0.660387 0.990944 0.007036 V\n0.340781 0.340780 0.667290 V\n0.200666 0.004608 0.004069 V\n0.002132 0.002132 0.333270 V\n0.993079 0.993078 0.805051 V\n",
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{
"id": "jvasp-57257",
"created_at": "2022-09-04T14:38:33.066305Z",
"updated_at": "2022-09-04T14:38:33.066331Z",
"structure_string": "Ba6 Ni5 O15\n1.0\n7.189962 -0.000645 0.259260\n0.250056 7.185612 0.259260\n-0.000668 -0.000645 7.194635\nBa Ni O\n6 5 15\ndirect\n0.334554 0.665446 0.000000 Ba\n-0.000000 0.334554 0.665447 Ba\n0.665446 0.000001 0.334554 Ba\n0.148158 0.851842 0.500000 Ba\n0.500000 0.148159 0.851843 Ba\n0.851842 0.500000 0.148158 Ba\n0.500000 0.500000 0.500000 Ni\n0.710525 0.710525 0.710525 Ni\n0.289475 0.289475 0.289475 Ni\n0.905057 0.905058 0.905058 Ni\n0.094942 0.094943 0.094943 Ni\n0.766158 0.628484 0.472486 O\n0.233842 0.527515 0.371517 O\n0.527514 0.371517 0.233842 O\n0.371517 0.233842 0.527515 O\n0.000000 0.854021 0.145979 O\n0.854021 0.145980 0.000000 O\n0.331675 0.036564 0.193376 O\n0.963436 0.668326 0.806625 O\n0.668325 0.806625 0.963437 O\n0.806625 0.963437 0.668325 O\n0.193375 0.331675 0.036564 O\n0.472486 0.766159 0.628484 O\n0.036564 0.193376 0.331676 O\n0.145979 0.000001 0.854021 O\n0.628483 0.472486 0.766159 O\n",
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{
"id": "jvasp-119200",
"created_at": "2022-09-04T14:38:36.427550Z",
"updated_at": "2022-09-04T14:38:36.427578Z",
"structure_string": "Co13 Mo13\n1.0\n4.712528 -0.001415 16.626282\n2.309565 4.107777 16.626282\n-0.002419 -0.001415 17.281237\nCo Mo\n13 13\ndirect\n0.200506 0.709500 0.709498 Co\n0.290501 0.290503 0.799493 Co\n0.794748 0.794752 0.296463 Co\n0.290500 0.799494 0.290502 Co\n0.794749 0.296465 0.794749 Co\n0.799492 0.290503 0.290501 Co\n0.000000 0.000000 0.000000 Co\n0.205249 0.205251 0.703537 Co\n0.709497 0.709500 0.200507 Co\n0.205249 0.703538 0.205250 Co\n0.709497 0.200509 0.709497 Co\n0.703536 0.205251 0.205250 Co\n0.296461 0.794752 0.794750 Co\n0.583428 0.583431 0.583429 Mo\n0.416570 0.416572 0.416570 Mo\n0.918598 0.918603 0.918600 Mo\n0.724771 0.724774 0.724772 Mo\n0.226203 0.226204 0.226203 Mo\n0.673613 0.673617 0.673614 Mo\n0.275227 0.275229 0.275228 Mo\n0.173790 0.173790 0.173790 Mo\n0.826208 0.826213 0.826209 Mo\n0.326384 0.326386 0.326385 Mo\n0.081399 0.081400 0.081399 Mo\n0.773795 0.773799 0.773796 Mo\n0.499999 0.500001 0.500000 Mo\n",
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"elements": [
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"density": 9.985549422866212,
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{
"id": "jvasp-119746",
"created_at": "2022-09-04T14:38:36.997307Z",
"updated_at": "2022-09-04T14:38:36.997325Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n8.820120 0.352744 0.153901\n0.778939 6.603961 -0.168261\n-0.014373 -0.052038 5.124411\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.090452 0.161957 0.691662 Na\n0.230715 0.545562 0.255413 Na\n0.759267 0.468004 0.740347 Na\n0.307125 0.088973 0.197089 Li\n0.703160 0.918681 0.796369 Li\n0.899342 0.851630 0.315473 Li\n0.361730 0.767539 0.787668 Mn\n0.650626 0.227267 0.212692 Mn\n0.578623 0.744895 0.292261 P\n0.429748 0.255123 0.709415 P\n0.025242 0.766304 0.781796 C\n0.964535 0.226334 0.216942 C\n0.876706 0.180152 0.410061 O\n0.679360 0.900659 0.190459 O\n0.654086 0.533437 0.188428 O\n0.575275 0.752326 0.597417 O\n0.599396 0.206270 0.796136 O\n0.409751 0.799036 0.200520 O\n0.104790 0.250249 0.262917 O\n0.349756 0.462719 0.822973 O\n0.337500 0.091676 0.811574 O\n0.138665 0.793979 0.623635 O\n0.044226 0.762759 0.029572 O\n0.906398 0.241137 -0.010372 O\n0.429266 0.253684 0.404208 O\n0.894264 0.749633 0.675340 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Mn",
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"C",
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],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.849266973774149,
"density_atomic": 0.08753935212203293,
"volume": 297.00928062336,
"volume_molar": 6.879352672846978,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy_above_hull": 2.883021980106101,
"spacegroup": 1
},
{
"id": "jvasp-112575",
"created_at": "2022-09-04T14:38:41.046350Z",
"updated_at": "2022-09-04T14:38:41.046381Z",
"structure_string": "Sm4 Ta4 O18\n1.0\n3.867809 -0.000000 0.000000\n-0.000000 6.158343 2.531665\n0.000000 -0.048455 15.331171\nSm Ta O\n4 4 18\ndirect\n0.999947 0.690983 0.304651 Sm\n0.000053 0.309017 0.695349 Sm\n0.499947 0.309017 0.195350 Sm\n0.500053 0.690983 0.804651 Sm\n0.999960 0.692787 0.040615 Ta\n0.000040 0.307214 0.959385 Ta\n0.499960 0.307213 0.459385 Ta\n0.500040 0.692787 0.540615 Ta\n0.000037 0.419975 0.821230 O\n0.999963 0.580026 0.178770 O\n0.000020 0.650974 0.550202 O\n0.999980 0.349027 0.449798 O\n0.500021 0.349027 0.949798 O\n0.499980 0.650973 0.050202 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.499891 0.935654 0.218501 O\n0.999891 0.064346 0.281500 O\n0.500109 0.064346 0.781500 O\n0.499963 0.419974 0.321230 O\n0.500014 0.338184 0.582982 O\n0.499986 0.661817 0.417019 O\n0.000014 0.661817 0.917019 O\n0.999986 0.338183 0.082982 O\n0.000109 0.935654 0.718501 O\n0.500037 0.580026 0.678770 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "O-Sm-Ta",
"density": 7.3261323457793734,
"density_atomic": 0.07110583144046731,
"volume": 365.65214797844334,
"volume_molar": 8.469264247394365,
"formula_full": "Sm4 Ta4 O18",
"formula_reduced": "Sm2Ta2O9",
"formula_anonymous": "A2B2C9",
"energy_above_hull": 3.377469819230769,
"spacegroup": 12
}
]
}