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{
"id": "oqmd-55998",
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"structure_string": "Na24 Si8 Se32\n1.0\n7.293584 0.000000 0.035890\n0.000000 17.030054 0.000000\n-2.200477 0.000000 13.549465\nNa Se Si\n24 32 8\ndirect\n0.249905 0.933255 0.001743 Na\n0.704028 0.828553 0.007641 Na\n0.580434 0.610458 0.021683 Na\n0.985143 0.200168 0.216139 Na\n0.052136 0.449108 0.218065 Na\n0.573348 0.326385 0.234305 Na\n0.426651 0.826384 0.265695 Na\n0.947865 0.949109 0.281935 Na\n0.014858 0.700169 0.283860 Na\n0.419567 0.110458 0.478316 Na\n0.295972 0.328553 0.492359 Na\n0.750094 0.433255 0.498257 Na\n0.249907 0.566745 0.501743 Na\n0.704027 0.671447 0.507642 Na\n0.580434 0.889542 0.521684 Na\n0.985142 0.299832 0.716139 Na\n0.052136 0.050892 0.718065 Na\n0.573349 0.173615 0.734305 Na\n0.426651 0.673616 0.765695 Na\n0.947865 0.550891 0.781935 Na\n0.014858 0.799832 0.783860 Na\n0.419566 0.389541 0.978316 Na\n0.295973 0.171447 0.992359 Na\n0.750094 0.066744 0.998256 Na\n0.662974 0.233175 0.058675 Se\n0.140121 0.318953 0.077634 Se\n0.195530 0.606714 0.113374 Se\n0.142586 0.066003 0.127070 Se\n0.674508 0.465747 0.132811 Se\n0.057793 0.817115 0.136156 Se\n0.596708 0.955794 0.152795 Se\n0.475987 0.649080 0.219335 Se\n0.524013 0.149080 0.280664 Se\n0.403292 0.455795 0.347205 Se\n0.942207 0.317115 0.363843 Se\n0.325493 0.965747 0.367189 Se\n0.857414 0.566002 0.372930 Se\n0.804469 0.106714 0.386625 Se\n0.859878 0.818953 0.422366 Se\n0.337027 0.733176 0.441325 Se\n0.662973 0.266824 0.558675 Se\n0.140120 0.181046 0.577634 Se\n0.195530 0.893285 0.613374 Se\n0.142586 0.433997 0.627071 Se\n0.674507 0.034253 0.632811 Se\n0.057793 0.682885 0.636157 Se\n0.596708 0.544206 0.652794 Se\n0.475987 0.850920 0.719335 Se\n0.524013 0.350920 0.780664 Se\n0.403292 0.044205 0.847205 Se\n0.942207 0.182885 0.863843 Se\n0.325493 0.534253 0.867188 Se\n0.857414 0.933998 0.872930 Se\n0.804468 0.393285 0.886625 Se\n0.859880 0.681047 0.922366 Se\n0.337027 0.766824 0.941325 Se\n0.113251 0.724110 0.025834 Si\n0.395794 0.024981 0.231272 Si\n0.604206 0.524981 0.268728 Si\n0.886748 0.224110 0.474166 Si\n0.113252 0.775890 0.525834 Si\n0.395794 0.475019 0.731272 Si\n0.604206 0.975019 0.768728 Si\n0.886748 0.275890 0.974167 Si\n",
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{
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"structure_string": "Si24 O48\n1.0\n-9.438786 0.000000 -9.438786\n0.000000 9.438786 9.438786\n9.438786 0.000000 -9.438786\nO Si\n48 24\ndirect\n0.335180 0.000000 0.000000 O\n0.664821 0.000000 0.000000 O\n0.000000 0.335180 0.000000 O\n0.335180 0.335180 0.000000 O\n0.000000 0.664821 0.000000 O\n0.664821 0.664821 0.000000 O\n0.461140 0.240861 0.020583 O\n0.779721 0.240861 0.020583 O\n0.779721 0.559443 0.020583 O\n0.921910 0.500000 0.078089 O\n0.578090 0.156180 0.078090 O\n0.578090 0.500000 0.078090 O\n0.461140 0.240861 0.220278 O\n0.779721 0.240861 0.220278 O\n0.461140 0.440557 0.220278 O\n0.979416 0.440557 0.220278 O\n0.779721 0.759138 0.220278 O\n0.979416 0.759138 0.220278 O\n0.000000 0.000000 0.335180 O\n0.000000 0.335180 0.335180 O\n0.335180 0.335180 0.335180 O\n0.578090 0.500000 0.421910 O\n0.921910 0.500000 0.421910 O\n0.921910 0.843820 0.421910 O\n0.020583 0.240861 0.461140 O\n0.220278 0.240861 0.461140 O\n0.220278 0.440557 0.461140 O\n0.779721 0.559443 0.538860 O\n0.779721 0.759138 0.538860 O\n0.979416 0.759138 0.538860 O\n0.078090 0.156180 0.578090 O\n0.078090 0.500000 0.578090 O\n0.421910 0.500000 0.578090 O\n0.000000 0.000000 0.664821 O\n0.000000 0.664821 0.664821 O\n0.664821 0.664821 0.664821 O\n0.020583 0.240861 0.779721 O\n0.220278 0.240861 0.779721 O\n0.020583 0.559443 0.779721 O\n0.538860 0.559443 0.779721 O\n0.220278 0.759138 0.779721 O\n0.538860 0.759138 0.779721 O\n0.078089 0.500000 0.921910 O\n0.421910 0.500000 0.921910 O\n0.421910 0.843820 0.921910 O\n0.220278 0.440557 0.979416 O\n0.220278 0.759138 0.979416 O\n0.538860 0.759138 0.979416 O\n0.459407 0.158952 0.079476 Si\n0.699545 0.158952 0.079476 Si\n0.459407 0.379931 0.079476 Si\n0.699545 0.620069 0.079476 Si\n0.920524 0.379931 0.079476 Si\n0.920524 0.620069 0.079476 Si\n0.920524 0.379931 0.300455 Si\n0.920524 0.841048 0.300455 Si\n0.459407 0.379931 0.300455 Si\n0.079476 0.158952 0.459407 Si\n0.079476 0.379931 0.459407 Si\n0.300455 0.379931 0.459407 Si\n0.920524 0.620069 0.540593 Si\n0.920524 0.841048 0.540593 Si\n0.699545 0.620069 0.540593 Si\n0.079476 0.158952 0.699545 Si\n0.079476 0.620069 0.699545 Si\n0.540593 0.620069 0.699545 Si\n0.079476 0.379931 0.920524 Si\n0.300455 0.379931 0.920524 Si\n0.079476 0.620069 0.920524 Si\n0.540593 0.620069 0.920524 Si\n0.300455 0.841048 0.920524 Si\n0.540593 0.841048 0.920524 Si\n",
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{
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"structure_string": "Sr8 In16 Se32\n1.0\n11.067571 0.000000 6.820593\n-11.067571 0.000000 6.820593\n0.000000 -11.099415 -6.820593\nIn Se Sr\n16 32 8\ndirect\n0.136202 0.137287 0.023293 In\n0.387091 0.886007 0.023293 In\n0.965643 0.466146 0.108477 In\n0.642834 0.642331 0.108477 In\n0.533854 0.034357 0.391522 In\n0.357669 0.357166 0.391522 In\n0.113994 0.612909 0.476707 In\n0.862713 0.863799 0.476707 In\n0.137287 0.136201 0.523293 In\n0.886006 0.387091 0.523293 In\n0.642331 0.642835 0.608477 In\n0.466146 0.965643 0.608477 In\n0.357165 0.357669 0.891523 In\n0.034357 0.533854 0.891523 In\n0.612909 0.113993 0.976707 In\n0.863798 0.862713 0.976707 In\n0.408197 0.088918 0.000000 Se\n0.908238 0.088960 0.000000 Se\n0.091761 0.911040 0.000000 Se\n0.591803 0.911082 0.000000 Se\n0.589694 0.407577 0.000224 Se\n0.910530 0.592647 0.000224 Se\n0.818476 0.321611 0.178332 Se\n0.859856 0.856721 0.178332 Se\n0.351941 0.354554 0.185147 Se\n0.333206 0.830593 0.185147 Se\n0.645446 0.648060 0.314854 Se\n0.169407 0.666794 0.314854 Se\n0.143280 0.140144 0.321668 Se\n0.678389 0.181524 0.321668 Se\n0.407353 0.089470 0.499776 Se\n0.592423 0.410306 0.499776 Se\n0.911040 0.091762 0.499958 Se\n0.088918 0.408197 0.499958 Se\n0.911081 0.591803 0.500042 Se\n0.088961 0.908239 0.500042 Se\n0.407576 0.589694 0.500224 Se\n0.592647 0.910530 0.500224 Se\n0.321612 0.818477 0.678332 Se\n0.856720 0.859856 0.678332 Se\n0.830593 0.333206 0.685146 Se\n0.354553 0.351940 0.685146 Se\n0.666794 0.169407 0.814854 Se\n0.648060 0.645447 0.814854 Se\n0.140144 0.143279 0.821668 Se\n0.181523 0.678389 0.821668 Se\n0.089470 0.407352 0.999776 Se\n0.410306 0.592424 0.999776 Se\n0.875000 0.124999 0.250000 Sr\n0.622328 0.377671 0.250000 Sr\n0.375000 0.624999 0.250000 Sr\n0.127671 0.872328 0.250000 Sr\n0.872328 0.127672 0.750000 Sr\n0.625000 0.375000 0.750000 Sr\n0.377672 0.622329 0.750000 Sr\n0.125000 0.875000 0.750000 Sr\n",
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{
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{
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"structure_string": "K12 Ta8 S44\n1.0\n7.696129 0.000000 -0.048257\n0.000000 8.849618 0.000000\n-3.915983 0.000000 24.467051\nK S Ta\n12 44 8\ndirect\n0.304408 0.260219 0.011748 K\n0.764647 0.254757 0.170082 K\n0.737506 0.711293 0.185077 K\n0.262494 0.211293 0.314923 K\n0.235354 0.754756 0.329918 K\n0.695592 0.760219 0.488252 K\n0.304408 0.239781 0.511748 K\n0.764647 0.245243 0.670082 K\n0.737505 0.788706 0.685077 K\n0.262495 0.288707 0.814923 K\n0.235354 0.745243 0.829918 K\n0.695592 0.739781 0.988252 K\n0.912467 0.414235 0.008183 S\n0.326411 0.879378 0.015709 S\n0.509350 0.515855 0.084971 S\n0.978500 0.863530 0.089191 S\n0.019841 0.097118 0.089283 S\n0.432239 0.915523 0.098246 S\n0.066233 0.546758 0.127694 S\n0.251861 0.679271 0.177991 S\n0.369913 0.181705 0.192613 S\n0.470436 0.973347 0.224481 S\n0.999833 0.974840 0.233409 S\n0.000166 0.474840 0.266591 S\n0.529565 0.473347 0.275519 S\n0.630087 0.681705 0.307387 S\n0.748138 0.179271 0.322009 S\n0.933766 0.046758 0.372305 S\n0.567761 0.415522 0.401753 S\n0.980159 0.597118 0.410717 S\n0.021499 0.363530 0.410809 S\n0.490650 0.015855 0.415029 S\n0.673590 0.379378 0.484291 S\n0.087532 0.914234 0.491817 S\n0.912467 0.085765 0.508183 S\n0.326409 0.620622 0.515709 S\n0.509350 0.984144 0.584970 S\n0.978499 0.636469 0.589192 S\n0.019841 0.402882 0.589283 S\n0.432238 0.584478 0.598247 S\n0.066233 0.953242 0.627695 S\n0.251861 0.820729 0.677992 S\n0.369912 0.318295 0.692613 S\n0.470436 0.526653 0.724481 S\n0.999834 0.525161 0.733410 S\n0.000166 0.025162 0.766590 S\n0.529565 0.026654 0.775519 S\n0.630087 0.818295 0.807387 S\n0.748139 0.320729 0.822008 S\n0.933766 0.453242 0.872305 S\n0.567761 0.084478 0.901753 S\n0.980159 0.902882 0.910717 S\n0.021499 0.136470 0.910808 S\n0.490650 0.484145 0.915029 S\n0.673590 0.120622 0.984291 S\n0.087532 0.585765 0.991817 S\n0.275763 0.673719 0.077835 Ta\n0.174945 0.962223 0.168739 Ta\n0.825055 0.462223 0.331261 Ta\n0.724236 0.173718 0.422165 Ta\n0.275764 0.826282 0.577835 Ta\n0.174945 0.537776 0.668739 Ta\n0.825056 0.037777 0.831261 Ta\n0.724236 0.326282 0.922165 Ta\n",
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"elements": [
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],
"chemical_system": "K-S-Ta",
"density": 3.319255937734847,
"density_atomic": 0.03844479477620157,
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"volume_molar": 15.664385243975545,
"formula_full": "K12 Ta8 S44",
"formula_reduced": "K3Ta2S11",
"formula_anonymous": "A2B3C11",
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},
{
"id": "oqmd-1348688",
"created_at": "2022-09-04T15:46:43.922094Z",
"updated_at": "2022-09-04T15:46:43.922111Z",
"structure_string": "Rb16 Sn8 Se24\n1.0\n8.503091 0.000000 0.000000\n0.000000 22.538857 0.000000\n0.000000 0.000000 8.675100\nRb Se Sn\n16 24 8\ndirect\n0.679754 0.171205 0.009522 Rb\n0.679754 0.328795 0.009522 Rb\n0.263143 0.506934 0.067135 Rb\n0.263143 0.993066 0.067135 Rb\n0.763143 0.506934 0.432865 Rb\n0.763143 0.993066 0.432865 Rb\n0.179754 0.171205 0.490478 Rb\n0.179754 0.328795 0.490478 Rb\n0.820246 0.671205 0.509522 Rb\n0.820246 0.828795 0.509522 Rb\n0.236857 0.006934 0.567135 Rb\n0.236857 0.493066 0.567135 Rb\n0.736857 0.006934 0.932865 Rb\n0.736857 0.493066 0.932865 Rb\n0.320246 0.671205 0.990478 Rb\n0.320246 0.828795 0.990478 Rb\n0.332137 0.250000 0.156842 Se\n0.979551 0.750000 0.158186 Se\n0.006923 0.102422 0.167173 Se\n0.006923 0.397578 0.167173 Se\n0.636191 0.608778 0.171264 Se\n0.636191 0.891222 0.171264 Se\n0.136191 0.608778 0.328736 Se\n0.136191 0.891222 0.328736 Se\n0.506923 0.102422 0.332827 Se\n0.506923 0.397578 0.332827 Se\n0.479551 0.750000 0.341814 Se\n0.832137 0.250000 0.343158 Se\n0.167863 0.750000 0.656842 Se\n0.520449 0.250000 0.658186 Se\n0.493077 0.602422 0.667173 Se\n0.493077 0.897578 0.667173 Se\n0.863809 0.108778 0.671264 Se\n0.863809 0.391222 0.671264 Se\n0.363809 0.108778 0.828736 Se\n0.363809 0.391222 0.828736 Se\n0.993077 0.602422 0.832827 Se\n0.993077 0.897578 0.832827 Se\n0.020449 0.250000 0.841814 Se\n0.667863 0.750000 0.843158 Se\n0.822714 0.668141 0.002880 Sn\n0.822714 0.831859 0.002880 Sn\n0.322714 0.668141 0.497120 Sn\n0.322714 0.831859 0.497120 Sn\n0.677286 0.168141 0.502880 Sn\n0.677286 0.331859 0.502880 Sn\n0.177286 0.168141 0.997120 Sn\n0.177286 0.331859 0.997120 Sn\n",
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"elements": [
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],
"chemical_system": "Rb-Se-Sn",
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"formula_full": "Rb16 Sn8 Se24",
"formula_reduced": "Rb2SnSe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 62
}
]
}