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{
"id": "jvasp-58331",
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"structure_string": "Na4 Li2 Al2 F12\n1.0\n0.000000 5.269209 -0.002274\n5.383327 0.000000 0.000000\n0.000000 -5.251449 -7.486539\nNa Li Al F\n4 2 2 12\ndirect\n0.760500 0.954614 0.750188 Na\n0.239500 0.045386 0.249811 Na\n0.760500 0.545386 0.250188 Na\n0.239500 0.454614 0.749812 Na\n-0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 -0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.266505 0.778114 0.456602 F\n0.819578 0.694181 0.540010 F\n0.180422 0.305820 0.459989 F\n0.819578 0.805820 0.040010 F\n0.733495 0.221887 0.543397 F\n0.343667 0.477977 0.263063 F\n0.656333 0.522023 0.736937 F\n0.656333 0.977978 0.236937 F\n0.733495 0.278114 0.043397 F\n0.343667 0.022023 0.763063 F\n0.180422 0.194180 0.959989 F\n0.266505 0.721887 0.956602 F\n",
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{
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"structure_string": "Ag2 Bi2 P4 Se12\n1.0\n6.522120 -0.002664 12.260264\n3.056082 5.761807 12.260264\n-0.004433 -0.002665 13.887120\nAg Bi P Se\n2 2 4 12\ndirect\n0.595742 0.595743 0.595742 Ag\n0.404258 0.404258 0.404257 Ag\n0.088154 0.088154 0.088154 Bi\n0.911846 0.911847 0.911846 Bi\n0.722044 0.722045 0.722044 P\n0.779575 0.779575 0.779575 P\n0.220425 0.220425 0.220425 P\n0.277956 0.277956 0.277955 P\n0.497826 0.867651 0.250984 Se\n0.272885 0.993769 0.620576 Se\n0.502174 0.132349 0.749015 Se\n0.620576 0.272885 0.993769 Se\n0.006231 0.379424 0.727115 Se\n0.727115 0.006231 0.379424 Se\n0.379424 0.727116 0.006231 Se\n0.993769 0.620577 0.272884 Se\n0.867651 0.250985 0.497826 Se\n0.749015 0.502174 0.132349 Se\n0.132349 0.749016 0.502173 Se\n0.250985 0.497826 0.867651 Se\n",
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"formula_full": "Ag2 Bi2 P4 Se12",
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{
"id": "jvasp-40929",
"created_at": "2022-09-04T14:37:42.031348Z",
"updated_at": "2022-09-04T14:37:42.031370Z",
"structure_string": "K1 Zn4 Sb3 O12\n1.0\n5.504045 3.177761 2.463512\n-5.504044 3.177762 2.463512\n-0.000000 -6.355523 2.463512\nK Zn Sb O\n1 4 3 12\ndirect\n0.508880 0.508879 0.508879 K\n0.025414 0.637357 0.508034 Zn\n0.508034 0.025414 0.637357 Zn\n0.637359 0.508034 0.025413 Zn\n0.987495 0.987494 0.987495 Zn\n0.067152 0.193134 0.652722 Sb\n0.193134 0.652721 0.067153 Sb\n0.652722 0.067152 0.193135 Sb\n0.734469 0.161845 0.534511 O\n0.116992 0.319450 0.986397 O\n0.319451 0.986396 0.116992 O\n0.986396 0.116991 0.319451 O\n0.391101 0.252648 0.729213 O\n0.654815 0.962685 0.891798 O\n0.729214 0.391100 0.252647 O\n0.252647 0.729212 0.391102 O\n0.534512 0.734468 0.161845 O\n0.891798 0.654814 0.962686 O\n0.962686 0.891798 0.654814 O\n0.161845 0.534512 0.734469 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "K1 Zn4 Sb3 O12",
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{
"id": "jvasp-56266",
"created_at": "2022-09-04T14:37:35.990047Z",
"updated_at": "2022-09-04T14:37:35.990056Z",
"structure_string": "Ba4 P14 Cl2\n1.0\n0.000000 6.388988 0.003754\n6.843810 0.000000 0.000000\n0.000000 -1.084783 -11.765948\nBa P Cl\n4 14 2\ndirect\n0.230796 0.250000 0.046427 Ba\n0.432614 0.250000 0.652508 Ba\n0.769205 0.750000 0.953573 Ba\n0.567387 0.750000 0.347493 Ba\n0.988936 0.750000 0.549350 P\n0.116688 0.502500 0.806779 P\n0.327426 0.750000 0.592361 P\n0.852881 0.574416 0.686778 P\n0.883313 0.497500 0.193222 P\n0.675837 0.250000 0.220997 P\n0.883313 0.002500 0.193222 P\n0.147120 0.074416 0.313222 P\n0.147120 0.425584 0.313222 P\n0.672575 0.250000 0.407639 P\n0.324164 0.750000 0.779004 P\n0.116688 0.997500 0.806779 P\n0.011064 0.250000 0.450650 P\n0.852881 0.925584 0.686778 P\n0.363509 0.750000 0.088768 Cl\n0.636491 0.250000 0.911233 Cl\n",
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"density_atomic": 0.0388773435140143,
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"formula_full": "Ba4 P14 Cl2",
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{
"id": "jvasp-56546",
"created_at": "2022-09-04T14:37:40.216001Z",
"updated_at": "2022-09-04T14:37:40.216014Z",
"structure_string": "Cd4 Bi4 Se8 Br4\n1.0\n4.173554 0.000000 0.000000\n0.000000 10.023037 0.000000\n0.000000 0.000000 13.294841\nCd Bi Se Br\n4 4 8 4\ndirect\n0.749999 0.506003 0.736708 Cd\n0.749999 0.006003 0.763292 Cd\n0.250000 0.493997 0.263292 Cd\n0.250000 0.993997 0.236708 Cd\n0.749999 0.306101 0.025963 Bi\n0.250000 0.193900 0.525963 Bi\n0.749999 0.806101 0.474037 Bi\n0.250000 0.693900 0.974036 Bi\n0.749999 0.556561 0.113354 Se\n0.250000 0.943439 0.613354 Se\n0.250000 0.443439 0.886646 Se\n0.749999 0.748978 0.830652 Se\n0.250000 0.251022 0.169348 Se\n0.749999 0.248978 0.669348 Se\n0.250000 0.751023 0.330652 Se\n0.749999 0.056561 0.386646 Se\n0.749999 0.925169 0.103042 Br\n0.250000 0.574832 0.603042 Br\n0.749999 0.425169 0.396958 Br\n0.250000 0.074832 0.896958 Br\n",
"nsites": 20,
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"density_atomic": 0.035961804631055215,
"volume": 556.145616305606,
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"formula_full": "Cd4 Bi4 Se8 Br4",
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{
"id": "jvasp-48199",
"created_at": "2022-09-04T14:37:56.275866Z",
"updated_at": "2022-09-04T14:37:56.275891Z",
"structure_string": "Li2 Ni2 C4 O12\n1.0\n0.000000 4.809918 -0.287439\n7.671212 0.000000 0.000000\n0.000000 -2.071826 -5.888796\nLi Ni C O\n2 2 4 12\ndirect\n0.649229 0.047005 0.641999 Li\n0.350771 0.547005 0.358002 Li\n0.001649 0.000305 0.244152 Ni\n-0.001649 0.500305 0.755849 Ni\n0.134552 0.260048 0.117003 C\n0.143774 0.244244 0.611228 C\n0.865448 0.760048 0.882998 C\n0.856226 0.744244 0.388772 C\n0.903953 0.255303 0.669345 O\n0.096047 0.755303 0.330656 O\n0.243032 0.102697 0.557662 O\n0.274355 0.394291 0.618996 O\n0.720349 0.616617 0.874306 O\n0.221447 0.409145 0.073518 O\n0.892630 0.235123 0.168715 O\n0.107370 0.735123 0.831286 O\n0.756968 0.602697 0.442339 O\n0.279651 0.116617 0.125694 O\n0.778553 0.909145 0.926483 O\n0.725645 0.894291 0.381005 O\n",
"nsites": 20,
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"volume": 221.8525976740236,
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{
"id": "jvasp-50040",
"created_at": "2022-09-04T14:37:36.165574Z",
"updated_at": "2022-09-04T14:37:36.165594Z",
"structure_string": "Y4 Er4 O12\n1.0\n5.631749 -0.000000 0.000000\n-0.000000 5.905541 0.000000\n0.000000 0.000000 8.356703\nY Er O\n4 4 12\ndirect\n0.020547 0.944145 0.750000 Y\n0.479453 0.444145 0.750000 Y\n0.520547 0.555855 0.250000 Y\n0.979453 0.055855 0.250000 Y\n0.000000 0.500000 0.000000 Er\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.814520 0.810760 0.079952 O\n0.685480 0.310760 0.079952 O\n0.685480 0.310760 0.420047 O\n0.649649 0.079508 0.750000 O\n0.350352 0.920492 0.250000 O\n0.185480 0.189240 0.579952 O\n0.314520 0.689240 0.920047 O\n0.185480 0.189240 0.920047 O\n0.814520 0.810760 0.420047 O\n0.149649 0.420492 0.250000 O\n0.314520 0.689240 0.579952 O\n0.850352 0.579508 0.750000 O\n",
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{
"id": "jvasp-22797",
"created_at": "2022-09-04T14:37:54.161810Z",
"updated_at": "2022-09-04T14:37:54.161835Z",
"structure_string": "Ga14 Ni6\n1.0\n6.920074 0.000000 -2.446616\n-3.460037 5.992960 -2.446616\n0.000000 -0.000000 7.339847\nGa Ni\n14 6\ndirect\n0.750000 0.250000 0.499999 Ga\n0.000000 0.000000 0.676852 Ga\n-0.000000 0.676851 -0.000001 Ga\n0.000000 0.000000 0.323149 Ga\n-0.000000 0.323149 -0.000000 Ga\n0.323148 0.000000 -0.000000 Ga\n0.323148 0.323149 0.323148 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.750000 0.499999 Ga\n0.676851 0.676851 0.676851 Ga\n0.250000 0.500000 0.750000 Ga\n0.749999 0.500000 0.249999 Ga\n0.499999 0.750000 0.249999 Ga\n0.676851 0.000000 -0.000001 Ga\n-0.000000 0.650489 0.650488 Ni\n0.349511 0.349511 -0.000001 Ni\n0.650488 0.650489 -0.000001 Ni\n0.650488 0.000000 0.650488 Ni\n0.349511 0.000000 0.349511 Ni\n-0.000000 0.349511 0.349511 Ni\n",
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{
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"created_at": "2022-09-04T14:37:34.061334Z",
"updated_at": "2022-09-04T14:37:34.061346Z",
"structure_string": "Sc12 P8\n1.0\n3.780542 -0.000000 0.000000\n-0.000000 6.938226 0.000000\n0.000000 0.000000 14.383788\nSc P\n12 8\ndirect\n0.750000 0.135412 0.932434 Sc\n0.750000 0.993041 0.395307 Sc\n0.250000 0.006960 0.604693 Sc\n0.250000 0.506960 0.895307 Sc\n0.750000 0.840229 0.777641 Sc\n0.250000 0.159771 0.222360 Sc\n0.750000 0.493041 0.104693 Sc\n0.250000 0.659772 0.277641 Sc\n0.250000 0.364589 0.432434 Sc\n0.750000 0.635412 0.567567 Sc\n0.250000 0.864589 0.067566 Sc\n0.750000 0.340229 0.722360 Sc\n0.250000 0.130303 0.794700 P\n0.250000 0.758938 0.457417 P\n0.750000 0.241062 0.542583 P\n0.250000 0.258938 0.042583 P\n0.750000 0.741063 0.957417 P\n0.250000 0.630303 0.705301 P\n0.750000 0.369697 0.294700 P\n0.750000 0.869698 0.205300 P\n",
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{
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"structure_string": "Nd4 B16\n1.0\n7.241142 0.000000 -0.000000\n0.000000 7.241142 -0.000000\n-0.000000 -0.000000 4.126046\nNd B\n4 16\ndirect\n0.182574 0.682574 0.000000 Nd\n0.682574 0.817426 0.000000 Nd\n0.317426 0.182574 0.000000 Nd\n0.817426 0.317426 0.000000 Nd\n0.500000 0.500000 0.795064 B\n0.000000 0.000000 0.204937 B\n0.325889 0.461182 0.500000 B\n0.674111 0.538817 0.500000 B\n0.538817 0.325889 0.500000 B\n0.461182 0.674111 0.500000 B\n0.961182 0.825889 0.500000 B\n0.174111 0.961182 0.500000 B\n0.000000 0.000000 0.795064 B\n0.038817 0.174111 0.500000 B\n0.088191 0.411809 0.500000 B\n0.411809 0.911809 0.500000 B\n0.588191 0.088191 0.500000 B\n0.911809 0.588191 0.500000 B\n0.825889 0.038817 0.500000 B\n0.500000 0.500000 0.204937 B\n",
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{
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"created_at": "2022-09-04T14:37:45.273995Z",
"updated_at": "2022-09-04T14:37:45.274014Z",
"structure_string": "Ti4 P4 N12\n1.0\n-2.662768 4.153779 -0.732406\n0.004911 -0.004341 -6.401242\n-4.852982 -4.144623 0.496599\nTi P N\n4 4 12\ndirect\n0.250000 0.717809 0.717809 Ti\n0.750001 0.896924 0.896924 Ti\n0.750000 0.282191 0.282191 Ti\n0.250000 0.103076 0.103076 Ti\n0.205263 0.613124 0.213556 P\n0.705263 0.786444 0.386876 P\n0.794738 0.386876 0.786443 P\n0.294738 0.213556 0.613123 P\n0.368720 0.385857 0.145981 N\n0.361824 0.026218 0.784912 N\n0.093250 0.420092 0.710157 N\n0.631281 0.614143 0.854019 N\n0.131281 0.145981 0.385856 N\n0.138176 0.784912 0.026219 N\n0.406751 0.710157 0.420092 N\n0.861825 0.215088 0.973781 N\n0.638177 0.973782 0.215087 N\n0.906751 0.579908 0.289843 N\n0.868720 0.854019 0.614143 N\n0.593250 0.289843 0.579908 N\n",
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{
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"created_at": "2022-09-04T14:37:43.559975Z",
"updated_at": "2022-09-04T14:37:43.559993Z",
"structure_string": "Ru2 Cl2 O4 F12\n1.0\n0.000000 7.077273 -0.290208\n5.678055 0.000000 0.000000\n0.000000 -6.726956 -6.729292\nRu Cl O F\n2 2 4 12\ndirect\n0.500000 0.011913 0.250000 Ru\n0.499999 -0.011913 0.750000 Ru\n-0.000000 0.363063 0.250000 Cl\n-0.000001 0.636936 0.750000 Cl\n0.870529 0.505141 0.577820 O\n0.870529 0.494858 0.077820 O\n0.129470 0.505141 0.922180 O\n0.129470 0.494858 0.422180 O\n0.804867 0.012468 0.508644 F\n0.625524 0.256598 0.195230 F\n0.360987 0.784021 0.298870 F\n0.195132 0.987531 0.491356 F\n0.639013 0.784021 0.201130 F\n0.195132 0.012468 -0.008644 F\n0.360986 0.215978 0.798870 F\n0.374476 0.256598 0.304771 F\n0.804868 0.987531 0.008644 F\n0.374475 0.743402 0.804770 F\n0.625524 0.743402 0.695229 F\n0.639012 0.215978 0.701130 F\n",
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]
}