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{
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{
"id": "jvasp-30484",
"created_at": "2022-09-04T14:38:36.037951Z",
"updated_at": "2022-09-04T14:38:36.037972Z",
"structure_string": "Sn10 O12\n1.0\n0.000000 -4.941669 0.000000\n-13.903855 0.000000 0.450879\n-0.014460 0.000000 -5.860402\nSn O\n10 12\ndirect\n0.998580 0.902795 0.820894 Sn\n0.001762 0.691726 0.347138 Sn\n0.501421 0.902794 0.320894 Sn\n0.498580 0.097205 0.679105 Sn\n0.501762 0.308274 0.152862 Sn\n0.001421 0.097205 0.179105 Sn\n0.998238 0.308274 0.652862 Sn\n0.500000 0.500000 0.500000 Sn\n0.498238 0.691726 0.847138 Sn\n0.000000 0.500000 -0.000000 Sn\n0.176595 0.956056 0.132060 O\n0.323405 0.956056 0.632060 O\n0.674796 0.637384 0.534189 O\n0.823405 0.043944 0.867940 O\n0.676595 0.043944 0.367940 O\n0.825205 0.637384 0.034189 O\n0.802455 0.443625 0.709254 O\n0.325205 0.362616 0.465810 O\n0.174795 0.362616 0.965810 O\n0.302455 0.556375 0.790745 O\n0.197545 0.556375 0.290746 O\n0.697546 0.443625 0.209254 O\n",
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{
"id": "jvasp-60092",
"created_at": "2022-09-04T14:38:36.037451Z",
"updated_at": "2022-09-04T14:38:36.037472Z",
"structure_string": "Zn12 Si12 Bi8 O48\n1.0\n10.177866 -0.000000 -3.598420\n-5.088933 8.814291 -3.598420\n0.000000 0.000000 10.795257\nZn Si Bi O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Zn\n0.250000 0.375000 0.125000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.250000 0.875000 0.625000 Zn\n0.875000 0.750000 0.625000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.250000 0.375000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n-0.000000 -0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.974902 0.708876 0.106823 O\n0.868079 0.393177 0.102053 O\n0.766026 0.397947 0.791124 O\n0.766026 0.868078 0.974902 O\n0.397947 0.791124 0.766026 O\n0.393177 0.791124 0.525099 O\n0.791124 0.766026 0.397947 O\n0.733975 0.708876 0.102053 O\n0.708876 0.106823 0.974902 O\n0.631922 0.733974 0.525099 O\n0.102053 0.868078 0.393177 O\n0.733975 0.525098 0.631922 O\n0.393177 0.102053 0.868079 O\n0.106823 0.974902 0.708876 O\n0.631922 0.397947 0.106823 O\n0.525099 0.393177 0.791124 O\n0.868079 0.974902 0.766026 O\n0.397947 0.106823 0.631922 O\n0.791124 0.525098 0.393177 O\n0.974902 0.766026 0.868079 O\n0.102053 0.733974 0.708876 O\n0.525099 0.631921 0.733975 O\n0.266026 0.291124 0.897947 O\n0.208876 0.233974 0.602053 O\n0.368079 0.266026 0.474902 O\n0.266026 0.474902 0.368079 O\n0.025098 0.291124 0.893177 O\n0.131922 0.606823 0.897947 O\n0.233975 0.602053 0.208876 O\n0.233975 0.131921 0.025098 O\n0.602053 0.208876 0.233975 O\n0.606823 0.208876 0.474902 O\n0.708876 0.102053 0.733975 O\n0.893177 0.368078 0.602053 O\n0.291124 0.897947 0.266026 O\n0.897947 0.266026 0.291124 O\n0.025098 0.233974 0.131922 O\n0.208876 0.474902 0.606823 O\n0.602053 0.893177 0.368079 O\n0.131922 0.025098 0.233975 O\n0.474902 0.606823 0.208876 O\n0.368079 0.602053 0.893177 O\n0.893177 0.025098 0.291124 O\n0.606824 0.897947 0.131922 O\n0.106823 0.631921 0.397947 O\n0.897947 0.131921 0.606823 O\n0.291124 0.893177 0.025098 O\n0.474902 0.368078 0.266026 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Bi-O-Si-Zn",
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"density_atomic": 0.08260624629677735,
"volume": 968.4497672559294,
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"formula_full": "Zn12 Si12 Bi8 O48",
"formula_reduced": "Zn3Si3(BiO6)2",
"formula_anonymous": "A2B3C3D12",
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{
"id": "jvasp-40197",
"created_at": "2022-09-04T14:38:36.035154Z",
"updated_at": "2022-09-04T14:38:36.035175Z",
"structure_string": "Ca6 Sn4 S14\n1.0\n-0.000000 0.000000 -6.915922\n0.000000 -7.083848 0.000000\n-11.790347 3.541923 -0.000000\nCa Sn S\n6 4 14\ndirect\n0.250000 0.201461 0.000000 Ca\n0.750000 0.798539 0.000000 Ca\n0.250000 0.403308 0.370236 Ca\n0.750000 0.966928 0.370236 Ca\n0.750000 0.596693 0.629764 Ca\n0.250000 0.033073 0.629764 Ca\n0.250000 0.841328 0.207950 Sn\n0.750000 0.366623 0.207950 Sn\n0.750000 0.158673 0.792050 Sn\n0.250000 0.633378 0.792050 Sn\n0.500000 0.075531 0.151061 S\n0.000000 0.075531 0.151061 S\n0.000000 0.639062 0.278123 S\n0.500000 0.639062 0.278123 S\n0.000000 0.360939 0.721877 S\n0.500000 0.360939 0.721877 S\n0.750000 0.388214 0.000000 S\n0.750000 0.950335 0.588413 S\n0.750000 0.361921 0.411587 S\n0.250000 0.049666 0.411587 S\n0.000000 0.924470 0.848940 S\n0.250000 0.611786 0.000000 S\n0.250000 0.638080 0.588413 S\n0.500000 0.924470 0.848940 S\n",
"nsites": 24,
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"elements": [
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"Sn",
"S"
],
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"density_atomic": 0.041549455272366455,
"volume": 577.6249012814814,
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"formula_full": "Ca6 Sn4 S14",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 63
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{
"id": "jvasp-59504",
"created_at": "2022-09-04T14:38:36.028401Z",
"updated_at": "2022-09-04T14:38:36.028431Z",
"structure_string": "Rb2 Mo12 Se14\n1.0\n8.426515 0.006198 5.351404\n2.943961 7.895524 5.351404\n0.008919 0.006198 9.982164\nRb Mo Se\n2 12 14\ndirect\n0.130658 0.130658 0.130658 Rb\n0.869342 0.869342 0.869340 Rb\n0.194154 0.509511 0.383933 Mo\n0.509512 0.383934 0.194154 Mo\n0.805846 0.490489 0.616065 Mo\n0.616067 0.805846 0.490488 Mo\n0.490489 0.616066 0.805845 Mo\n0.302993 0.440050 0.623760 Mo\n0.623761 0.302992 0.440049 Mo\n0.440050 0.623760 0.302992 Mo\n0.697008 0.559950 0.376239 Mo\n0.376240 0.697008 0.559950 Mo\n0.559951 0.376240 0.697007 Mo\n0.383934 0.194154 0.509511 Mo\n0.077012 0.329460 0.705162 Se\n0.670540 0.294838 0.922987 Se\n0.922989 0.670539 0.294837 Se\n0.248960 0.515290 0.876907 Se\n0.876908 0.248960 0.515289 Se\n0.515290 0.876907 0.248959 Se\n0.751041 0.484710 0.123092 Se\n0.123093 0.751040 0.484710 Se\n0.484711 0.123093 0.751040 Se\n0.280763 0.280763 0.280762 Se\n0.719238 0.719237 0.719236 Se\n0.294838 0.922988 0.670539 Se\n0.705162 0.077012 0.329460 Se\n0.329461 0.705162 0.077011 Se\n",
"nsites": 28,
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"volume": 663.3903162533353,
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"formula_full": "Rb2 Mo12 Se14",
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"formula_anonymous": "AB6C7",
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"spacegroup": 148
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{
"id": "jvasp-33984",
"created_at": "2022-09-04T14:38:36.026711Z",
"updated_at": "2022-09-04T14:38:36.026738Z",
"structure_string": "Te11 Mo6 S1\n1.0\n-0.361757 -6.113159 -0.000948\n0.001454 -0.002317 14.202459\n-5.113262 3.369928 0.001160\nTe Mo S\n11 6 1\ndirect\n0.333325 0.379464 0.001632 Te\n0.667807 0.122595 0.667794 Te\n0.666678 0.618565 0.000026 Te\n0.000002 0.871135 0.666685 Te\n0.001653 0.379465 0.333305 Te\n0.998846 0.122595 0.333314 Te\n0.000004 0.618565 0.666692 Te\n0.333343 0.881755 0.333359 Te\n0.666679 0.871135 0.000019 Te\n0.333326 0.122595 0.998832 Te\n0.664998 0.379465 0.664977 Te\n0.650704 0.745580 0.650722 Mo\n0.666658 0.251369 -0.000027 Mo\n0.015983 0.745580 0.333361 Mo\n-0.000010 0.251369 0.666639 Mo\n0.333344 0.745580 0.016003 Mo\n0.333324 0.250097 0.333307 Mo\n0.333346 0.643088 0.333369 S\n",
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"elements": [
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],
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"density": 7.2407547534672805,
"density_atomic": 0.03902377800898339,
"volume": 461.25723644328707,
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{
"id": "jvasp-56887",
"created_at": "2022-09-04T14:38:36.015016Z",
"updated_at": "2022-09-04T14:38:36.015031Z",
"structure_string": "Pr4 B6 Cl2\n1.0\n1.785499 -3.092575 0.000000\n1.785499 3.092575 -0.000000\n-0.000000 0.000000 17.881761\nPr B Cl\n4 6 2\ndirect\n0.666667 0.333333 0.372325 Pr\n0.333333 0.666667 0.872325 Pr\n0.666667 0.333333 0.127675 Pr\n0.333333 0.666667 0.627675 Pr\n0.833564 0.166436 0.750000 B\n0.166436 0.332872 0.250000 B\n0.667128 0.833564 0.250000 B\n0.332872 0.166436 0.750000 B\n0.833564 0.667128 0.750000 B\n0.166436 0.833564 0.250000 B\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 12,
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"density": 5.881068070602307,
"density_atomic": 0.0607660647859438,
"volume": 197.47864276338328,
"volume_molar": 9.910368198457078,
"formula_full": "Pr4 B6 Cl2",
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"spacegroup": 194
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{
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"created_at": "2022-09-04T14:38:36.014975Z",
"updated_at": "2022-09-04T14:38:36.014987Z",
"structure_string": "Na8 Mn8 Se12\n1.0\n6.817322 0.014772 2.446672\n3.361555 9.779207 1.144312\n0.060287 -0.145229 10.402773\nNa Mn Se\n8 8 12\ndirect\n0.356929 0.191133 0.021843 Na\n0.143070 0.978158 0.808866 Na\n0.643070 0.808867 0.978157 Na\n0.856929 0.021842 0.191133 Na\n0.250000 0.280349 0.719651 Na\n0.749999 0.719651 0.280349 Na\n0.250000 0.569458 0.430542 Na\n0.750000 0.430542 0.569458 Na\n0.203089 0.634161 0.786428 Mn\n0.296911 0.213571 0.365839 Mn\n0.703089 0.786429 0.634160 Mn\n0.796910 0.365839 0.213571 Mn\n0.758040 0.082224 0.554881 Mn\n0.258040 0.554882 0.082225 Mn\n0.241959 0.917775 0.445118 Mn\n0.741960 0.445118 0.917775 Mn\n0.566425 0.279676 0.429950 Se\n0.450566 0.996240 0.224757 Se\n0.049433 0.775243 0.003760 Se\n0.549434 0.003759 0.775243 Se\n0.950567 0.224757 0.996240 Se\n0.448764 0.413697 0.852378 Se\n0.051236 0.147622 0.586303 Se\n0.551236 0.586303 0.147622 Se\n0.948763 0.852378 0.413697 Se\n0.433575 0.720324 0.570050 Se\n0.066424 0.429950 0.279676 Se\n0.933575 0.570050 0.720324 Se\n",
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],
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"formula_full": "Na8 Mn8 Se12",
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"spacegroup": 15
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{
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"created_at": "2022-09-04T14:38:36.010894Z",
"updated_at": "2022-09-04T14:38:36.010921Z",
"structure_string": "Er2 Bi6 O12\n1.0\n6.970955 -0.130031 -0.133085\n-0.288269 6.966205 -0.133087\n-0.288271 -0.294891 6.961233\nEr Bi O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.499999 Er\n0.071306 0.556252 0.251874 Bi\n0.251874 0.071306 0.556251 Bi\n0.443748 0.748126 0.928693 Bi\n0.556251 0.251875 0.071306 Bi\n0.748125 0.928695 0.443747 Bi\n0.928693 0.443749 0.748124 Bi\n0.808700 0.598754 0.471002 O\n0.692665 0.929029 0.066134 O\n0.598753 0.471003 0.808700 O\n0.528997 0.191300 0.401246 O\n0.471002 0.808701 0.598752 O\n0.070971 0.933866 0.307334 O\n0.307334 0.070971 0.933864 O\n0.191299 0.401247 0.528997 O\n0.929028 0.066135 0.692665 O\n0.066135 0.692666 0.929028 O\n0.401246 0.528998 0.191299 O\n0.933864 0.307335 0.070971 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.766830250560472,
"density_atomic": 0.059307220232189255,
"volume": 337.2270681663969,
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"formula_full": "Er2 Bi6 O12",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 2.02488239,
"spacegroup": 148
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{
"id": "jvasp-12543",
"created_at": "2022-09-04T14:38:36.002490Z",
"updated_at": "2022-09-04T14:38:36.002517Z",
"structure_string": "K2 Sn4 Br10\n1.0\n7.456998 -0.000000 -3.733558\n-1.869311 7.218898 -3.733558\n-0.032801 -0.042377 9.248159\nK Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 K\n0.750000 0.750000 0.500000 K\n0.170853 0.670853 -0.000000 Sn\n0.829148 0.329148 -0.000000 Sn\n0.670853 0.829148 -0.000000 Sn\n0.329148 0.170852 -0.000000 Sn\n0.798950 0.298950 0.279656 Br\n0.201050 0.701050 0.720343 Br\n0.480708 0.980708 0.279656 Br\n0.519293 0.019292 0.720343 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 -0.000000 Br\n0.701051 0.519292 0.720343 Br\n0.298950 0.480708 0.279656 Br\n0.019292 0.201050 0.720343 Br\n0.980708 0.798950 0.279656 Br\n",
"nsites": 16,
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"volume": 495.48085629792155,
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"formula_full": "K2 Sn4 Br10",
"formula_reduced": "KSn2Br5",
"formula_anonymous": "AB2C5",
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"spacegroup": 140
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{
"id": "jvasp-23691",
"created_at": "2022-09-04T14:38:36.002289Z",
"updated_at": "2022-09-04T14:38:36.002318Z",
"structure_string": "Nb6 Pb2 S12\n1.0\n2.930892 -5.076454 0.000000\n2.930892 5.076454 0.000000\n-0.000000 -0.000000 14.905010\nNb Pb S\n6 2 12\ndirect\n0.000000 0.000000 0.750000 Nb\n0.000000 0.000000 0.250000 Nb\n0.333333 0.666666 0.250000 Nb\n0.666666 0.333333 0.750000 Nb\n0.666666 0.333333 0.250000 Nb\n0.333333 0.666666 0.750000 Nb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.662824 0.144848 S\n0.337175 0.000000 0.644848 S\n0.000000 0.337175 0.644848 S\n0.000000 0.337175 0.855152 S\n0.662824 0.662824 0.855152 S\n0.000000 0.662824 0.355152 S\n0.337175 0.000000 0.855152 S\n0.662824 0.000000 0.355152 S\n0.337175 0.337175 0.144848 S\n0.337175 0.337175 0.355152 S\n0.662824 0.000000 0.144848 S\n0.662824 0.662824 0.644848 S\n",
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"density_atomic": 0.04509282640116369,
"volume": 443.52952778058443,
"volume_molar": 13.354986237555051,
"formula_full": "Nb6 Pb2 S12",
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"spacegroup": 193
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{
"id": "jvasp-60071",
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