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{
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{
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{
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"updated_at": "2022-09-04T14:36:09.194100Z",
"structure_string": "Zn14 S14\n1.0\n3.839270 -0.000000 -0.000000\n-1.919635 3.324905 0.000000\n-0.000000 -0.000000 44.011033\nZn S\n14 14\ndirect\n0.666667 0.333333 0.142842 Zn\n0.333333 0.666668 0.499799 Zn\n0.333333 0.666668 0.285597 Zn\n0.666667 0.333333 0.928732 Zn\n0.666667 0.333333 0.428370 Zn\n0.000000 0.000000 0.000219 Zn\n0.000000 0.000000 0.357081 Zn\n0.000000 0.000000 0.857295 Zn\n0.666667 0.333333 0.714544 Zn\n0.000000 0.000000 0.214159 Zn\n0.666667 0.333333 0.571395 Zn\n0.333333 0.666668 0.071520 Zn\n0.333333 0.666668 0.786004 Zn\n0.333333 0.666668 0.642966 Zn\n0.666667 0.333333 0.624936 S\n0.666667 0.333333 0.481823 S\n0.000000 0.000000 0.053661 S\n0.000000 0.000000 0.410520 S\n0.333333 0.666668 0.553363 S\n0.000000 0.000000 0.267614 S\n0.333333 0.666668 0.696509 S\n0.666667 0.333333 0.768096 S\n0.333333 0.666668 0.339169 S\n0.666667 0.333333 0.196304 S\n0.666667 0.333333 0.982304 S\n0.333333 0.666668 0.839445 S\n0.000000 0.000000 0.910749 S\n0.333333 0.666668 0.124983 S\n",
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{
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"structure_string": "Sr4 B8 S16\n1.0\n0.000000 6.105574 0.038582\n14.199211 0.000000 0.000000\n0.000000 -2.238245 -6.084623\nSr B S\n4 8 16\ndirect\n0.195691 0.897618 0.311731 Sr\n0.304308 0.397618 0.688269 Sr\n0.804308 0.102382 0.688269 Sr\n0.695690 0.602382 0.311731 Sr\n0.068369 0.584334 0.965076 B\n0.431630 0.084334 0.034923 B\n0.568369 0.915666 0.965077 B\n0.931630 0.415666 0.034923 B\n0.181510 0.227680 0.232239 B\n0.681510 0.272320 0.232239 B\n0.818488 0.772320 0.767761 B\n0.318489 0.727680 0.767761 B\n0.827910 0.900711 0.866812 S\n0.059935 0.303705 0.971756 S\n0.440064 0.803705 0.028243 S\n0.327910 0.599289 0.866812 S\n0.172089 0.099289 0.133188 S\n0.672089 0.400711 0.133188 S\n0.502743 0.738021 0.580691 S\n0.851354 0.492314 0.764894 S\n0.497256 0.261979 0.419309 S\n0.002743 0.761979 0.580691 S\n0.148645 0.507686 0.235106 S\n0.351354 0.007686 0.764894 S\n0.559935 0.196295 0.971756 S\n0.648645 0.992314 0.235106 S\n0.997256 0.238021 0.419309 S\n0.940063 0.696295 0.028244 S\n",
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{
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"created_at": "2022-09-04T14:36:13.992489Z",
"updated_at": "2022-09-04T14:36:13.992498Z",
"structure_string": "Tl8 Se4 O16\n1.0\n5.940854 0.000000 0.000000\n0.000000 7.997920 0.000000\n0.000000 0.000000 11.178520\nTl Se O\n8 4 16\ndirect\n0.750000 0.027411 0.282699 Tl\n0.750000 0.527411 0.217301 Tl\n0.250000 0.472589 0.782699 Tl\n0.750000 0.823406 0.907212 Tl\n0.250000 0.176594 0.092788 Tl\n0.750000 0.323406 0.592788 Tl\n0.250000 0.676594 0.407212 Tl\n0.250000 0.972589 0.717301 Tl\n0.750000 0.774738 0.571140 Se\n0.250000 0.225262 0.428860 Se\n0.750000 0.274738 0.928860 Se\n0.250000 0.725262 0.071140 Se\n0.016883 0.819229 0.123963 O\n0.516883 0.180771 0.876037 O\n0.250000 0.523377 0.110376 O\n0.016883 0.319229 0.376037 O\n0.516883 0.680771 0.623963 O\n0.483116 0.819229 0.123963 O\n0.983116 0.180771 0.876037 O\n0.750000 0.750945 0.421266 O\n0.250000 0.249055 0.578734 O\n0.750000 0.250945 0.078734 O\n0.250000 0.749055 0.921266 O\n0.750000 0.976623 0.610376 O\n0.250000 0.023377 0.389624 O\n0.750000 0.476623 0.889624 O\n0.983116 0.680771 0.623963 O\n0.483116 0.319229 0.376037 O\n",
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{
"id": "jvasp-88284",
"created_at": "2022-09-04T14:36:10.280431Z",
"updated_at": "2022-09-04T14:36:10.280455Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.857627 -0.000000 0.000000\n0.000000 6.397389 0.000000\n0.000000 0.000000 11.133673\nCa Mg Si O\n4 4 4 16\ndirect\n0.522073 0.250000 0.776358 Ca\n0.977928 0.250000 0.276358 Ca\n0.022073 0.750000 0.723642 Ca\n0.477927 0.750000 0.223642 Ca\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.587595 0.750000 0.918989 Si\n0.912405 0.750000 0.418989 Si\n0.412405 0.250000 0.081010 Si\n0.087595 0.250000 0.581010 Si\n0.248747 0.750000 0.422996 O\n0.748747 0.250000 0.077004 O\n0.227957 0.456132 0.647355 O\n0.752122 0.750000 0.552195 O\n0.252122 0.250000 0.947804 O\n0.247879 0.250000 0.447804 O\n0.747879 0.750000 0.052195 O\n0.727957 0.956132 0.852645 O\n0.227957 0.043868 0.647355 O\n0.272044 0.456132 0.147355 O\n0.772044 0.543868 0.352645 O\n0.272044 0.043868 0.147355 O\n0.772044 0.956132 0.352645 O\n0.727957 0.543868 0.852645 O\n0.251254 0.750000 0.922996 O\n0.751254 0.250000 0.577003 O\n",
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{
"id": "jvasp-98197",
"created_at": "2022-09-04T14:36:14.416064Z",
"updated_at": "2022-09-04T14:36:14.416097Z",
"structure_string": "Ba12 Si16\n1.0\n8.566178 0.000000 0.000000\n0.000000 8.566178 0.000000\n0.000000 0.000000 11.868058\nBa Si\n12 16\ndirect\n0.334911 0.334911 0.000000 Ba\n0.834911 0.165090 0.500000 Ba\n0.665090 0.665090 0.000000 Ba\n0.000000 0.000000 0.169496 Ba\n0.500000 0.500000 0.669496 Ba\n0.500000 0.500000 0.330504 Ba\n0.000000 0.000000 0.830504 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.165090 0.834911 0.500000 Ba\n0.401190 0.199111 0.500000 Si\n0.800889 0.598810 0.500000 Si\n0.799911 0.799911 0.646113 Si\n0.598810 0.800889 0.500000 Si\n0.098810 0.699111 0.000000 Si\n0.300889 0.901190 0.000000 Si\n0.699111 0.098810 0.000000 Si\n0.200089 0.200089 0.353887 Si\n0.299911 0.700090 0.853887 Si\n0.700090 0.299911 0.853887 Si\n0.700090 0.299911 0.146113 Si\n0.299911 0.700090 0.146113 Si\n0.799911 0.799911 0.353887 Si\n0.200089 0.200089 0.646113 Si\n0.901190 0.300889 0.000000 Si\n0.199111 0.401190 0.500000 Si\n",
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{
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"created_at": "2022-09-04T14:36:16.680649Z",
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"structure_string": "Li4 Ti3 V3 Te2 O16\n1.0\n5.898339 -0.001237 0.002342\n-2.948152 5.164796 0.016094\n-0.004259 0.020967 10.218654\nLi Ti V Te O\n4 3 3 2 16\ndirect\n0.334506 0.669027 0.098114 Li\n0.999443 0.998885 0.011720 Li\n-0.000401 -0.000767 0.507093 Li\n0.663396 0.326827 0.602181 Li\n0.162821 0.816685 0.779360 Ti\n0.653851 0.816691 0.779361 Ti\n0.824896 0.649817 0.273698 Ti\n0.352902 0.173150 0.283272 V\n0.820218 0.173150 0.283275 V\n0.174564 0.349141 0.787949 V\n0.330104 0.660239 0.492207 Te\n0.660263 0.320529 -0.000629 Te\n0.846971 0.693959 0.896959 O\n0.316970 0.154830 0.901457 O\n0.672078 0.344184 0.396058 O\n0.981852 0.497806 0.170346 O\n0.515931 0.497794 0.170335 O\n0.158476 0.316980 0.396387 O\n0.498142 0.512550 0.675251 O\n0.486210 0.972435 0.675136 O\n0.675663 0.839006 0.397770 O\n0.000452 0.000941 0.193813 O\n0.000706 0.001423 0.689833 O\n0.339304 0.678625 0.895261 O\n0.514846 0.029724 0.161453 O\n0.163308 0.839013 0.397774 O\n0.014381 0.512544 0.675254 O\n0.837854 0.154826 0.901458 O\n",
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{
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"created_at": "2022-09-04T14:36:10.360723Z",
"updated_at": "2022-09-04T14:36:10.360743Z",
"structure_string": "Ti12 Ni12 O4\n1.0\n6.739523 0.000000 3.891065\n2.246508 6.354083 3.891065\n-0.000000 -0.000000 7.782132\nTi Ni O\n12 12 4\ndirect\n0.930593 0.930592 0.319409 Ti\n0.069408 0.680592 0.680593 Ti\n0.319408 0.930592 0.930593 Ti\n0.680592 0.069407 0.680593 Ti\n0.680593 0.680592 0.069408 Ti\n0.069407 0.069407 0.680593 Ti\n0.069408 0.680592 0.069408 Ti\n0.319408 0.930592 0.319408 Ti\n0.930592 0.319407 0.930593 Ti\n0.930592 0.319407 0.319408 Ti\n0.319407 0.319407 0.930593 Ti\n0.680592 0.069407 0.069408 Ti\n0.500000 0.500000 0.500001 Ni\n0.711084 0.711084 0.366750 Ni\n0.711084 0.366749 0.711085 Ni\n0.366749 0.711084 0.711084 Ni\n0.288916 0.633250 0.288917 Ni\n0.633251 0.288916 0.288917 Ni\n0.288916 0.288916 0.633251 Ni\n0.711084 0.711084 0.711085 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000001 Ni\n0.288916 0.288916 0.288916 Ni\n0.500000 -0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:17.014748Z",
"updated_at": "2022-09-04T14:36:17.014774Z",
"structure_string": "Rb4 Si4 Bi4 S16\n1.0\n6.524203 0.000000 -0.316337\n0.000000 6.757537 0.000000\n-0.149012 0.000000 16.894253\nRb Si Bi S\n4 4 4 16\ndirect\n0.248187 0.244745 0.965477 Rb\n0.748186 0.255255 0.465477 Rb\n0.251814 0.744746 0.534522 Rb\n0.751813 0.755255 0.034522 Rb\n0.955085 0.268777 0.158661 Si\n0.455085 0.231223 0.658661 Si\n0.544914 0.768778 0.341339 Si\n0.044915 0.731223 0.841339 Si\n0.961870 0.286633 0.722777 Bi\n0.038129 0.713367 0.277222 Bi\n0.461870 0.213367 0.222778 Bi\n0.538129 0.786633 0.777222 Bi\n0.865734 0.992639 0.856110 S\n0.840836 0.494854 0.864762 S\n0.340837 0.005146 0.364762 S\n0.159163 0.505146 0.135238 S\n0.180592 0.240754 0.584582 S\n0.819408 0.759247 0.415418 S\n0.623748 0.813220 0.220146 S\n0.376251 0.186781 0.779853 S\n0.680592 0.259246 0.084582 S\n0.876251 0.313220 0.279853 S\n0.134265 0.007361 0.143889 S\n0.634265 0.492639 0.643889 S\n0.659163 0.994855 0.635237 S\n0.365734 0.507361 0.356111 S\n0.319408 0.740754 0.915418 S\n0.123749 0.686781 0.720146 S\n",
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{
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"created_at": "2022-09-04T14:36:09.018010Z",
"updated_at": "2022-09-04T14:36:09.018038Z",
"structure_string": "Sr4 Y8 S16\n1.0\n3.987291 0.000000 0.000000\n-0.000000 11.978445 0.000000\n0.000000 0.000000 14.332949\nSr Y S\n4 8 16\ndirect\n0.750000 0.742659 0.838059 Sr\n0.250000 0.257341 0.161941 Sr\n0.750000 0.242659 0.661941 Sr\n0.250000 0.757341 0.338059 Sr\n0.750000 0.580628 0.100815 Y\n0.750000 0.080628 0.399185 Y\n0.250000 0.919372 0.600815 Y\n0.750000 0.068898 0.890245 Y\n0.250000 0.931103 0.109756 Y\n0.750000 0.568898 0.609756 Y\n0.250000 0.431102 0.390244 Y\n0.250000 0.419372 0.899185 Y\n0.250000 0.521836 0.216074 S\n0.750000 0.478164 0.783926 S\n0.250000 0.631259 0.973307 S\n0.250000 0.914075 0.920988 S\n0.750000 0.085925 0.079012 S\n0.250000 0.414075 0.579012 S\n0.750000 0.585925 0.420988 S\n0.250000 0.207914 0.824743 S\n0.750000 0.792086 0.175257 S\n0.250000 0.707915 0.675257 S\n0.750000 0.292086 0.324743 S\n0.750000 0.868741 0.473307 S\n0.250000 0.131259 0.526693 S\n0.750000 0.368741 0.026693 S\n0.750000 0.978164 0.716074 S\n0.250000 0.021836 0.283926 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Y",
"S"
],
"chemical_system": "S-Sr-Y",
"density": 3.819894922800523,
"density_atomic": 0.04090195816936102,
"volume": 684.5638021549378,
"volume_molar": 14.723355627777952,
"formula_full": "Sr4 Y8 S16",
"formula_reduced": "Sr(YS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.75735103,
"spacegroup": 62
},
{
"id": "jvasp-96258",
"created_at": "2022-09-04T14:36:09.519007Z",
"updated_at": "2022-09-04T14:36:09.519023Z",
"structure_string": "K3 B12 H12 Br1\n1.0\n6.783660 -0.005350 -0.416018\n-0.441985 6.769248 -0.416018\n-0.005017 -0.005350 6.796402\nK B H Br\n3 12 12 1\ndirect\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.873919 0.873918 0.164526 B\n0.873918 0.164527 0.873917 B\n0.835473 0.126082 0.126082 B\n0.126082 0.126082 0.835473 B\n0.126083 0.835473 0.126082 B\n0.062225 0.062225 0.241065 B\n0.164527 0.873918 0.873917 B\n0.241065 0.062225 0.062225 B\n0.758935 0.937775 0.937774 B\n0.937775 0.937775 0.758934 B\n0.937775 0.758935 0.937774 B\n0.062225 0.241065 0.062225 B\n0.278727 0.782033 0.782032 H\n0.721273 0.217967 0.217967 H\n0.217967 0.217967 0.721273 H\n0.217967 0.721273 0.217967 H\n0.892479 0.892479 0.588152 H\n0.411847 0.107521 0.107521 H\n0.588153 0.892479 0.892478 H\n0.107521 0.107521 0.411847 H\n0.107521 0.411847 0.107521 H\n0.782033 0.278727 0.782032 H\n0.892479 0.588153 0.892478 H\n0.782033 0.782033 0.278727 H\n0.500000 0.500000 0.500000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H-K",
"density": 1.8041107746271903,
"density_atomic": 0.08973025416072006,
"volume": 312.0463689966585,
"volume_molar": 6.711382706231348,
"formula_full": "K3 B12 H12 Br1",
"formula_reduced": "K3B12H12Br",
"formula_anonymous": "AB3C12D12",
"energy_above_hull": 3.72874925375,
"spacegroup": 166
}
]
}