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{
"id": "jvasp-55269",
"created_at": "2022-09-04T14:38:18.860462Z",
"updated_at": "2022-09-04T14:38:18.860490Z",
"structure_string": "K12 As4 Se12\n1.0\n9.674337 -0.000000 -0.000000\n-0.000000 9.674337 0.000000\n-0.000000 -0.000000 9.674337\nK As Se\n12 4 12\ndirect\n0.819806 0.180195 0.680195 K\n0.680195 0.819806 0.180195 K\n0.180195 0.680195 0.819806 K\n0.319806 0.319806 0.319806 K\n0.186439 0.313560 0.686441 K\n0.313561 0.686441 0.186440 K\n0.686441 0.186440 0.313560 K\n0.813560 0.813560 0.813560 K\n0.425058 0.074942 0.925058 K\n0.074942 0.925058 0.425058 K\n0.925058 0.425058 0.074942 K\n0.574942 0.574942 0.574942 K\n0.525444 0.474556 0.974556 As\n0.974556 0.525444 0.474556 As\n0.474556 0.974556 0.525444 As\n0.025444 0.025444 0.025444 As\n0.285831 0.396025 0.996559 Se\n0.785831 0.103975 0.003441 Se\n0.714170 0.896025 0.503441 Se\n0.103975 0.003441 0.785831 Se\n0.503441 0.714170 0.896025 Se\n0.003441 0.785831 0.103975 Se\n0.396025 0.996559 0.285831 Se\n0.996559 0.285831 0.396025 Se\n0.896025 0.503441 0.714170 Se\n0.603975 0.496559 0.214169 Se\n0.496559 0.214169 0.603975 Se\n0.214169 0.603975 0.496559 Se\n",
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{
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"structure_string": "Rb4 Ag4 Se16\n1.0\n5.822789 0.000000 0.000000\n0.000000 8.860514 0.000000\n0.000000 0.000000 13.337472\nRb Ag Se\n4 4 16\ndirect\n0.164824 0.449798 0.161449 Rb\n0.664824 0.050201 0.838551 Rb\n0.835176 0.949798 0.338551 Rb\n0.335176 0.550201 0.661449 Rb\n0.964713 0.867795 0.066565 Ag\n0.464713 0.632205 0.933435 Ag\n0.035287 0.367795 0.433435 Ag\n0.535287 0.132205 0.566565 Ag\n0.909841 0.415678 0.923924 Se\n0.409841 0.084322 0.076076 Se\n0.691991 0.856815 0.603080 Se\n0.191991 0.643184 0.396920 Se\n0.308009 0.356815 0.896919 Se\n0.808009 0.143184 0.103080 Se\n0.365266 0.863581 0.184516 Se\n0.632650 0.681774 0.114651 Se\n0.634734 0.363582 0.315483 Se\n0.134734 0.136418 0.684516 Se\n0.590160 0.584322 0.423924 Se\n0.132650 0.818226 0.885349 Se\n0.367350 0.181774 0.385349 Se\n0.867350 0.318226 0.614651 Se\n0.865266 0.636418 0.815483 Se\n0.090159 0.915678 0.576076 Se\n",
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{
"id": "jvasp-55265",
"created_at": "2022-09-04T14:37:55.780886Z",
"updated_at": "2022-09-04T14:37:55.780913Z",
"structure_string": "K4 Ag12 S8\n1.0\n8.010304 -0.000000 4.624752\n2.670101 7.552187 4.624752\n-0.000000 -0.000000 9.249502\nK Ag S\n4 12 8\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.500000 K\n0.711949 0.711949 0.038051 Ag\n0.038051 0.711949 0.711949 Ag\n0.038051 0.711949 0.038051 Ag\n0.711949 0.038051 0.711949 Ag\n0.961949 0.288051 0.961949 Ag\n0.961948 0.961949 0.288051 Ag\n0.288051 0.288051 0.961949 Ag\n0.288050 0.961949 0.288051 Ag\n0.711949 0.038051 0.038051 Ag\n0.288050 0.961949 0.961949 Ag\n0.038051 0.038051 0.711949 Ag\n0.961949 0.288051 0.288051 Ag\n0.744040 0.267880 0.744040 S\n0.744039 0.744040 0.744040 S\n0.255960 0.255960 0.732120 S\n0.267880 0.744040 0.744040 S\n0.732120 0.255960 0.255960 S\n0.255960 0.732120 0.255960 S\n0.255960 0.255960 0.255960 S\n0.744039 0.744040 0.267880 S\n",
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{
"id": "jvasp-55264",
"created_at": "2022-09-04T14:38:16.371506Z",
"updated_at": "2022-09-04T14:38:16.371542Z",
"structure_string": "Nb4 Zn6 O16\n1.0\n5.269118 -0.005529 -0.017813\n-0.000000 5.688133 -1.765755\n-0.034128 0.010004 10.076867\nNb Zn O\n4 6 16\ndirect\n0.762385 0.277914 0.228382 Nb\n0.237615 0.722085 0.771618 Nb\n0.262385 0.950467 0.228382 Nb\n0.737615 0.049532 0.771618 Nb\n0.763090 0.874410 0.439315 Zn\n0.736910 0.435094 0.560685 Zn\n0.263090 0.564904 0.439315 Zn\n0.236910 0.125588 0.560685 Zn\n0.750000 0.653017 -0.000000 Zn\n0.250000 0.346982 -0.000000 Zn\n0.368203 0.451069 0.613713 O\n0.131797 0.837356 0.386286 O\n0.940267 0.718762 0.641043 O\n0.915152 0.436933 0.116893 O\n0.440267 0.922279 0.641043 O\n0.868203 0.162643 0.613713 O\n0.631797 0.548929 0.386287 O\n0.076546 0.046636 0.863221 O\n0.423454 0.183414 0.136779 O\n0.923454 0.953363 0.136778 O\n0.576546 0.816585 0.863221 O\n0.415152 0.679959 0.116893 O\n0.084848 0.563065 0.883107 O\n0.584848 0.320040 0.883107 O\n0.059733 0.281236 0.358957 O\n0.559733 0.077720 0.358957 O\n",
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{
"id": "jvasp-55258",
"created_at": "2022-09-04T14:38:36.394549Z",
"updated_at": "2022-09-04T14:38:36.394574Z",
"structure_string": "Sr8 Si4 O16\n1.0\n0.000000 5.712337 0.003258\n7.127290 0.000000 0.000000\n0.000000 -5.141627 -9.775975\nSr Si O\n8 4 16\ndirect\n0.027950 0.499856 0.801957 Sr\n0.972049 -0.000144 0.698043 Sr\n0.972049 0.500144 0.198043 Sr\n0.027951 0.000144 0.301957 Sr\n0.311795 0.157458 0.076408 Sr\n0.688205 0.657458 0.423592 Sr\n0.688205 0.842542 0.923592 Sr\n0.311794 0.342542 0.576408 Sr\n0.340515 0.779110 0.581482 Si\n0.659484 0.279110 0.918517 Si\n0.659485 0.220890 0.418518 Si\n0.340515 0.720890 0.081482 Si\n0.710908 0.505146 0.930910 O\n0.289091 0.005147 0.569089 O\n0.246436 0.680451 0.428925 O\n0.753564 0.180451 0.071075 O\n0.753563 0.319549 0.571074 O\n0.246436 0.819549 0.928925 O\n0.153973 0.676046 0.640656 O\n0.343896 0.267176 0.320125 O\n0.846026 0.323954 0.359343 O\n0.153974 0.823954 0.140656 O\n0.656103 0.732824 0.679874 O\n0.343896 0.232824 0.820125 O\n0.710908 0.994853 0.430910 O\n0.656104 0.767176 0.179874 O\n0.846026 0.176046 0.859343 O\n0.289092 0.494853 0.069089 O\n",
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{
"id": "jvasp-55257",
"created_at": "2022-09-04T14:38:34.018710Z",
"updated_at": "2022-09-04T14:38:34.018721Z",
"structure_string": "Ba2 Si6 Sn2 O18\n1.0\n3.404149 -5.896158 0.000000\n3.404149 5.896158 -0.000000\n-0.000000 -0.000000 9.978959\nBa Si Sn O\n2 6 2 18\ndirect\n0.333333 0.666667 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.283230 0.219441 0.250000 Si\n0.936212 0.716770 0.250000 Si\n0.780559 0.063789 0.250000 Si\n0.936212 0.219441 0.750000 Si\n0.283230 0.063789 0.750000 Si\n0.780559 0.716770 0.750000 Si\n0.666667 0.333333 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.194318 0.944480 0.250000 O\n0.750163 0.805683 0.250000 O\n0.055520 0.249838 0.250000 O\n0.750163 0.944480 0.750000 O\n0.194318 0.249838 0.750000 O\n0.055520 0.805683 0.750000 O\n0.925060 0.345291 0.614106 O\n0.925060 0.345291 0.885895 O\n0.925060 0.579769 0.385895 O\n0.654709 0.074941 0.114106 O\n0.925060 0.579769 0.114106 O\n0.420232 0.345291 0.114106 O\n0.654709 0.579769 0.885895 O\n0.420232 0.345291 0.385895 O\n0.654709 0.579769 0.614106 O\n0.654709 0.074941 0.385895 O\n0.420232 0.074941 0.885895 O\n0.420232 0.074941 0.614106 O\n",
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"formula_full": "Ba2 Si6 Sn2 O18",
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{
"id": "jvasp-55256",
"created_at": "2022-09-04T14:38:35.692485Z",
"updated_at": "2022-09-04T14:38:35.692513Z",
"structure_string": "Ba4 Ag8 Te8\n1.0\n4.658548 0.000000 0.000000\n0.000000 10.934132 0.000000\n0.000000 0.000000 11.905487\nBa Ag Te\n4 8 8\ndirect\n0.750000 0.741955 0.805207 Ba\n0.250000 0.258045 0.194793 Ba\n0.750000 0.241955 0.694793 Ba\n0.250000 0.758045 0.305207 Ba\n0.250000 0.564112 0.587742 Ag\n0.750000 0.435888 0.412258 Ag\n0.750000 0.935888 0.087742 Ag\n0.250000 0.064112 0.912258 Ag\n0.750000 0.441022 0.953083 Ag\n0.750000 0.941021 0.546917 Ag\n0.250000 0.058978 0.453083 Ag\n0.250000 0.558978 0.046917 Ag\n0.750000 0.025662 0.311477 Te\n0.250000 0.817039 0.016221 Te\n0.750000 0.182961 0.983779 Te\n0.750000 0.682961 0.516222 Te\n0.250000 0.317039 0.483779 Te\n0.750000 0.525662 0.188523 Te\n0.250000 0.474338 0.811477 Te\n0.250000 0.974338 0.688523 Te\n",
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"volume": 606.4319195478564,
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{
"id": "jvasp-55255",
"created_at": "2022-09-04T14:38:37.017142Z",
"updated_at": "2022-09-04T14:38:37.017158Z",
"structure_string": "Sr6 Y2 Rh2 O12\n1.0\n6.814586 0.004959 -0.239881\n-0.248648 6.810050 -0.239881\n0.004778 0.004959 6.818805\nSr Y Rh O\n6 2 2 12\ndirect\n0.250000 0.619773 0.880226 Sr\n0.380227 0.119773 0.750000 Sr\n0.750000 0.380227 0.119773 Sr\n0.119773 0.750000 0.380227 Sr\n0.619773 0.880227 0.250000 Sr\n0.880227 0.250000 0.619773 Sr\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.089662 0.292131 0.955910 O\n0.792132 0.589662 0.455911 O\n0.544089 0.207869 0.410338 O\n0.410338 0.544089 0.207869 O\n0.207869 0.410338 0.544089 O\n0.707869 0.044089 0.910338 O\n0.910339 0.707869 0.044089 O\n0.044089 0.910338 0.707868 O\n0.455911 0.792131 0.589661 O\n0.589662 0.455911 0.792131 O\n0.955912 0.089662 0.292131 O\n0.292131 0.955911 0.089662 O\n",
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},
{
"id": "jvasp-55253",
"created_at": "2022-09-04T14:38:34.933511Z",
"updated_at": "2022-09-04T14:38:34.933534Z",
"structure_string": "K12 Mn2 Se8\n1.0\n5.110452 -8.851563 -0.000000\n5.110452 8.851563 0.000000\n0.000000 -0.000000 7.856003\nK Mn Se\n12 2 8\ndirect\n0.146582 0.853418 0.547116 K\n0.472838 0.527162 0.865778 K\n0.527162 0.054325 0.365778 K\n0.472838 0.945675 0.865778 K\n0.054325 0.527162 0.865778 K\n0.527162 0.472838 0.365778 K\n0.945675 0.472838 0.365778 K\n0.706837 0.853418 0.547116 K\n0.146582 0.293163 0.547116 K\n0.853418 0.706837 0.047116 K\n0.293163 0.146582 0.047116 K\n0.853418 0.146582 0.047116 K\n0.333333 0.666667 0.249895 Mn\n0.666667 0.333333 0.749895 Mn\n0.609781 0.804890 0.149140 Se\n0.333333 0.666667 0.576701 Se\n0.666667 0.333333 0.076701 Se\n0.195109 0.804890 0.149140 Se\n0.390219 0.195109 0.649139 Se\n0.804890 0.609781 0.649139 Se\n0.195109 0.390219 0.149140 Se\n0.804890 0.195109 0.649139 Se\n",
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{
"id": "jvasp-55252",
"created_at": "2022-09-04T14:38:36.658728Z",
"updated_at": "2022-09-04T14:38:36.658748Z",
"structure_string": "Na6 Ca4 Ta2 O12\n1.0\n5.689418 0.004779 -1.052084\n-2.242835 5.228689 -1.052084\n0.000919 0.001396 10.388096\nNa Ca Ta O\n6 4 2 12\ndirect\n0.787900 0.537899 0.075798 Na\n0.625001 0.375001 0.750001 Na\n0.537900 0.787899 0.575798 Na\n0.212102 0.462102 0.924203 Na\n0.462102 0.212102 0.424203 Na\n0.375001 0.625000 0.250001 Na\n0.705563 0.955563 0.911124 Ca\n0.044439 0.294439 0.588877 Ca\n0.294439 0.044439 0.088877 Ca\n0.955563 0.705562 0.411124 Ca\n0.875001 0.125000 0.250001 Ta\n0.125001 0.875001 0.750001 Ta\n0.088539 0.911463 0.250001 O\n0.838445 0.581085 0.602256 O\n0.418916 0.161557 0.897745 O\n0.581086 0.838444 0.102256 O\n0.736190 0.978830 0.397745 O\n0.161557 0.418916 0.397745 O\n0.021171 0.263812 0.102256 O\n0.338539 0.661463 0.750001 O\n0.911463 0.088539 0.750001 O\n0.661463 0.338538 0.250001 O\n0.263812 0.021171 0.602256 O\n0.978831 0.736189 0.897746 O\n",
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],
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"formula_full": "Na6 Ca4 Ta2 O12",
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{
"id": "jvasp-55250",
"created_at": "2022-09-04T14:38:36.910629Z",
"updated_at": "2022-09-04T14:38:36.910655Z",
"structure_string": "Sr10 Sn4 P12\n1.0\n4.164019 0.000000 0.000000\n0.000000 12.236342 0.000000\n0.000000 -0.000000 13.871363\nSr Sn P\n10 4 12\ndirect\n0.000000 0.628185 0.069639 Sr\n0.000000 0.619598 0.741564 Sr\n0.000000 0.128186 0.430361 Sr\n0.000000 0.871814 0.569639 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.880401 0.241564 Sr\n0.000000 0.119598 0.758436 Sr\n0.000000 0.380402 0.258436 Sr\n0.000000 0.371814 0.930361 Sr\n0.500000 0.714436 0.395732 Sn\n0.500000 0.785564 0.895732 Sn\n0.500000 0.285564 0.604268 Sn\n0.500000 0.214436 0.104268 Sn\n0.000000 0.367155 0.695202 P\n0.000000 0.632844 0.304797 P\n0.500000 0.078133 0.602750 P\n0.500000 0.421867 0.102751 P\n0.500000 0.578133 0.897249 P\n0.500000 0.670141 0.576667 P\n0.500000 0.329859 0.423333 P\n0.500000 0.170141 0.923333 P\n0.500000 0.829859 0.076667 P\n0.500000 0.921867 0.397249 P\n0.000000 0.867155 0.804797 P\n0.000000 0.132844 0.195203 P\n",
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"elements": [
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"Sn",
"P"
],
"chemical_system": "P-Sn-Sr",
"density": 4.047451410136317,
"density_atomic": 0.03678662131999628,
"volume": 706.7786892912358,
"volume_molar": 16.370464434923562,
"formula_full": "Sr10 Sn4 P12",
"formula_reduced": "Sr5(SnP3)2",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 1.425325226923077,
"spacegroup": 55
},
{
"id": "jvasp-55245",
"created_at": "2022-09-04T14:38:13.713509Z",
"updated_at": "2022-09-04T14:38:13.713530Z",
"structure_string": "Nd4 Ta4 O16\n1.0\n0.000000 7.642263 -0.007688\n5.515210 0.000000 0.000000\n0.000000 -1.324997 -7.643158\nNd Ta O\n4 4 16\ndirect\n0.348209 0.223401 0.101346 Nd\n0.651791 0.723401 0.398655 Nd\n0.651791 0.776599 0.898655 Nd\n0.348208 0.276599 0.601346 Nd\n0.165418 0.730857 0.306122 Ta\n0.834581 0.230857 0.193878 Ta\n0.834581 0.269143 0.693879 Ta\n0.165418 0.769143 0.806122 Ta\n0.939826 0.907007 0.300565 O\n0.060174 0.407007 0.199436 O\n0.166202 0.647864 0.556819 O\n0.833797 0.147865 0.943182 O\n0.833798 0.352135 0.443182 O\n0.166202 0.852135 0.056818 O\n0.384238 0.513379 0.330539 O\n0.331560 0.991048 0.371090 O\n0.615761 0.486621 0.669461 O\n0.384238 0.986621 0.830540 O\n0.939825 0.592993 0.800565 O\n0.668439 0.491048 0.128910 O\n0.668439 0.008952 0.628911 O\n0.331560 0.508952 0.871090 O\n0.615762 0.013379 0.169461 O\n0.060174 0.092993 0.699436 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Ta",
"O"
],
"chemical_system": "Nd-O-Ta",
"density": 8.022973304166642,
"density_atomic": 0.0744866837465233,
"volume": 322.2052425057816,
"volume_molar": 8.0848555165823,
"formula_full": "Nd4 Ta4 O16",
"formula_reduced": "NdTaO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.754489116666667,
"spacegroup": 14
}
]
}