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{
"id": "mp-27553",
"created_at": "2022-09-04T14:47:19.178348Z",
"structure_string": "Ta4 Sn2 O14\n1.0\n2.478357 8.365794 0.000000\n-2.478357 8.365794 0.000000\n0.000000 0.593121 5.179893\nTa Sn O\n4 2 14\ndirect\n0.390797 0.934956 0.196790 Ta\n0.065044 0.609203 0.303210 Ta\n0.934956 0.390797 0.696790 Ta\n0.609203 0.065044 0.803210 Ta\n0.227177 0.772823 0.750000 Sn\n0.772823 0.227177 0.250000 Sn\n0.685850 0.866139 0.162786 O\n0.133861 0.314150 0.337214 O\n0.314150 0.133861 0.837214 O\n0.866139 0.685850 0.662786 O\n0.313334 0.401981 0.010160 O\n0.598019 0.686666 0.489840 O\n0.380735 0.619265 0.250000 O\n0.619265 0.380735 0.750000 O\n0.930710 0.907314 0.524710 O\n0.092686 0.069290 0.975290 O\n0.069290 0.092686 0.475290 O\n0.907314 0.930710 0.024710 O\n0.401981 0.313334 0.510160 O\n0.686666 0.598019 0.989840 O\n",
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"spacegroup": 15
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{
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"structure_string": "Ta4 Sn4 O14\n1.0\n0.000000 5.364262 5.364262\n5.364262 0.000000 5.364262\n5.364262 5.364262 0.000000\nTa Sn O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Ta\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.125000 0.125000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.562978 0.937022 0.562978 O\n0.312978 0.687022 0.312978 O\n0.562978 0.562978 0.937022 O\n0.937022 0.562978 0.562978 O\n0.562978 0.937022 0.937022 O\n0.937022 0.937022 0.562978 O\n0.937022 0.562978 0.937022 O\n0.687022 0.312978 0.312978 O\n0.312978 0.687022 0.687022 O\n0.687022 0.312978 0.687022 O\n0.312978 0.312978 0.687022 O\n0.687022 0.687022 0.312978 O\n",
"nsites": 22,
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"formula_full": "Ta4 Sn4 O14",
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"updated_at": "2021-11-28T01:35:11.583000Z",
"spacegroup": 227
},
{
"id": "mp-1218088",
"created_at": "2022-09-04T14:40:41.198525Z",
"structure_string": "Ta4 Sn6\n1.0\n0.000000 4.968027 8.902646\n2.854907 0.000000 8.902646\n2.854907 4.968027 0.000000\nTa Sn\n4 6\ndirect\n0.377797 0.377797 0.622203 Ta\n0.622203 0.622203 0.377797 Ta\n0.892091 0.892091 0.607909 Ta\n0.607909 0.607909 0.892091 Ta\n0.590145 0.909855 0.590145 Sn\n0.909855 0.590145 0.909855 Sn\n0.080722 0.080722 0.919278 Sn\n0.919278 0.919278 0.080722 Sn\n0.126178 0.126178 0.373822 Sn\n0.373822 0.373822 0.126178 Sn\n",
"nsites": 10,
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"elements": [
"Ta",
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"density": 9.44265462538318,
"density_atomic": 0.03959815823444405,
"volume": 252.53699782687374,
"volume_molar": 15.208133480212478,
"formula_full": "Ta4 Sn6",
"formula_reduced": "Ta2Sn3",
"formula_anonymous": "A2B3",
"energy": -67.30233021,
"energy_per_atom": -6.730233020999999,
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"updated_at": "2021-11-28T01:35:06.751000Z",
"spacegroup": 22
},
{
"id": "mp-567982",
"created_at": "2022-09-04T14:46:03.415076Z",
"structure_string": "Ta4 Sn8\n1.0\n0.000000 4.947101 9.680611\n2.852691 0.000000 9.680611\n2.852691 4.947101 0.000000\nTa Sn\n4 8\ndirect\n0.372949 0.372949 0.627051 Ta\n0.622949 0.622949 0.877051 Ta\n0.877051 0.877051 0.622949 Ta\n0.627051 0.627051 0.372949 Ta\n0.918234 0.581766 0.918234 Sn\n0.668234 0.331766 0.668234 Sn\n0.331538 0.331538 0.168462 Sn\n0.581766 0.918234 0.581766 Sn\n0.081538 0.081538 0.918462 Sn\n0.168462 0.168462 0.331538 Sn\n0.331766 0.668234 0.331766 Sn\n0.918462 0.918462 0.081538 Sn\n",
"nsites": 12,
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"elements": [
"Ta",
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],
"chemical_system": "Sn-Ta",
"density": 10.170191943535068,
"density_atomic": 0.043918042270370924,
"volume": 273.2362231933033,
"volume_molar": 13.71222497334041,
"formula_full": "Ta4 Sn8",
"formula_reduced": "TaSn2",
"formula_anonymous": "AB2",
"energy": -79.79565139,
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"updated_at": "2021-11-28T01:37:20.623000Z",
"spacegroup": 70
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{
"id": "mp-17287",
"created_at": "2022-09-04T14:43:58.424791Z",
"structure_string": "Ta4 Te16 Ir4\n1.0\n3.838145 0.000000 0.000000\n0.000000 12.633173 0.000000\n0.000000 0.000000 14.046984\nTa Te Ir\n4 16 4\ndirect\n0.000000 0.054040 0.003370 Ta\n0.500000 0.945960 0.503370 Ta\n0.000000 0.271565 0.491264 Ta\n0.500000 0.728435 0.991264 Ta\n0.500000 0.105520 0.139727 Te\n0.000000 0.894480 0.639727 Te\n0.500000 0.151827 0.599570 Te\n0.000000 0.848173 0.099570 Te\n0.500000 0.323195 0.355154 Te\n0.000000 0.676805 0.855154 Te\n0.500000 0.435488 0.901845 Te\n0.000000 0.564512 0.401845 Te\n0.000000 0.066126 0.396348 Te\n0.500000 0.933874 0.896348 Te\n0.000000 0.194402 0.861302 Te\n0.500000 0.805598 0.361302 Te\n0.000000 0.344921 0.090669 Te\n0.500000 0.655079 0.590669 Te\n0.000000 0.414321 0.631077 Te\n0.500000 0.585679 0.131077 Te\n0.000000 0.534861 0.000081 Ir\n0.500000 0.465139 0.500081 Ir\n0.000000 0.754364 0.492652 Ir\n0.500000 0.245636 0.992652 Ir\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ir-Ta-Te",
"density": 8.616494695557309,
"density_atomic": 0.035236627285845576,
"volume": 681.1094548098454,
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"formula_full": "Ta4 Te16 Ir4",
"formula_reduced": "TaTe4Ir",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:09.877000Z",
"spacegroup": 31
},
{
"id": "mp-1190784",
"created_at": "2022-09-04T14:40:37.496379Z",
"structure_string": "Ta4 Te16 Os4\n1.0\n3.773122 0.000000 0.000000\n0.000000 12.568376 0.000000\n0.000000 0.000000 13.757012\nTa Te Os\n4 16 4\ndirect\n0.500000 0.940439 0.505917 Ta\n0.000000 0.059561 0.005917 Ta\n0.500000 0.723931 0.989509 Ta\n0.000000 0.276069 0.489509 Ta\n0.500000 0.934436 0.896325 Te\n0.000000 0.065564 0.396325 Te\n0.500000 0.803269 0.354047 Te\n0.000000 0.196731 0.854047 Te\n0.500000 0.652587 0.590712 Te\n0.000000 0.347413 0.090712 Te\n0.500000 0.583355 0.137740 Te\n0.000000 0.416645 0.637740 Te\n0.500000 0.435101 0.900378 Te\n0.000000 0.564899 0.400378 Te\n0.500000 0.323614 0.348058 Te\n0.000000 0.676386 0.848058 Te\n0.500000 0.150999 0.601951 Te\n0.000000 0.849001 0.101951 Te\n0.500000 0.107544 0.147147 Te\n0.000000 0.892456 0.647147 Te\n0.500000 0.454137 0.503137 Os\n0.000000 0.545863 0.003137 Os\n0.500000 0.236084 0.989080 Os\n0.000000 0.763916 0.489080 Os\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
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"density": 8.975644532828245,
"density_atomic": 0.0367880792157096,
"volume": 652.385243036861,
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"formula_full": "Ta4 Te16 Os4",
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"updated_at": "2021-11-28T01:35:06.370000Z",
"spacegroup": 31
},
{
"id": "mp-510426",
"created_at": "2022-09-04T14:42:23.182278Z",
"structure_string": "Ta4 Te16 Pd3\n1.0\n1.894282 10.948548 0.000000\n-1.894282 10.948548 0.000000\n0.000000 8.809254 15.820492\nTa Te Pd\n4 16 3\ndirect\n0.917219 0.917219 0.848921 Ta\n0.082781 0.082781 0.151079 Ta\n0.791837 0.791837 0.582937 Ta\n0.208163 0.208163 0.417063 Ta\n0.378972 0.378972 0.981712 Te\n0.621028 0.621028 0.018288 Te\n0.038463 0.038463 0.878818 Te\n0.961537 0.961537 0.121182 Te\n0.517549 0.517549 0.734778 Te\n0.482451 0.482451 0.265222 Te\n0.922848 0.922848 0.684525 Te\n0.077152 0.077152 0.315475 Te\n0.313752 0.313752 0.865002 Te\n0.686248 0.686248 0.134998 Te\n0.725335 0.725335 0.751885 Te\n0.274665 0.274665 0.248115 Te\n0.398516 0.398516 0.517875 Te\n0.601484 0.601484 0.482125 Te\n0.807566 0.807566 0.411620 Te\n0.192434 0.192434 0.588380 Te\n0.500000 0.500000 0.000000 Pd\n0.329031 0.329031 0.692425 Pd\n0.670969 0.670969 0.307575 Pd\n",
"nsites": 23,
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"spacegroup": 12
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{
"id": "mp-1208488",
"created_at": "2022-09-04T14:41:09.767284Z",
"structure_string": "Ta4 Te16 Pt1 I8\n1.0\n6.715536 0.000000 0.000000\n1.521563 9.615628 0.000000\n3.119636 4.367063 16.382283\nTa Te Pt I\n4 16 1 8\ndirect\n0.513888 0.886495 0.802455 Ta\n0.486112 0.113505 0.197545 Ta\n0.014296 0.896484 0.804539 Ta\n0.985704 0.103516 0.195461 Ta\n0.317950 0.688977 0.754887 Te\n0.682050 0.311023 0.245113 Te\n0.682871 0.015705 0.913842 Te\n0.317129 0.984295 0.086158 Te\n0.299336 0.990819 0.664892 Te\n0.700664 0.009181 0.335108 Te\n0.790318 0.646638 0.861963 Te\n0.209682 0.353362 0.138037 Te\n0.745621 0.132915 0.731715 Te\n0.254379 0.867085 0.268285 Te\n0.219739 0.777135 0.943438 Te\n0.780261 0.222865 0.056562 Te\n0.200156 0.109963 0.843425 Te\n0.799844 0.890037 0.156575 Te\n0.174616 0.220779 0.312612 Te\n0.825384 0.779221 0.687388 Te\n0.000000 0.000000 0.000000 Pt\n0.301496 0.420010 0.940049 I\n0.698504 0.579990 0.059951 I\n0.354387 0.291681 0.443370 I\n0.645613 0.708319 0.556630 I\n0.770660 0.668635 0.330940 I\n0.229340 0.331365 0.669060 I\n0.210100 0.830324 0.445717 I\n0.789900 0.169676 0.554283 I\n",
"nsites": 29,
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"elements": [
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"density": 6.240669400854276,
"density_atomic": 0.02741354744112984,
"volume": 1057.8711150855993,
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"formula_full": "Ta4 Te16 Pt1 I8",
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"spacegroup": 2
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{
"id": "mp-1190788",
"created_at": "2022-09-04T14:48:31.100821Z",
"structure_string": "Ta4 Te16 Rh4\n1.0\n3.782412 0.000000 0.000000\n0.000000 12.790703 0.000000\n0.000000 0.000000 13.569759\nTa Te Rh\n4 16 4\ndirect\n0.500000 0.946984 0.503728 Ta\n0.000000 0.053016 0.003728 Ta\n0.500000 0.731571 0.991743 Ta\n0.000000 0.268429 0.491743 Ta\n0.500000 0.933548 0.892628 Te\n0.000000 0.066452 0.392628 Te\n0.500000 0.808438 0.356304 Te\n0.000000 0.191562 0.856304 Te\n0.500000 0.652844 0.591474 Te\n0.000000 0.347156 0.091474 Te\n0.500000 0.589376 0.135760 Te\n0.000000 0.410624 0.635760 Te\n0.500000 0.434692 0.899927 Te\n0.000000 0.565308 0.399927 Te\n0.500000 0.324287 0.350161 Te\n0.000000 0.675713 0.850161 Te\n0.500000 0.150207 0.605713 Te\n0.000000 0.849793 0.105713 Te\n0.500000 0.109222 0.144767 Te\n0.000000 0.890778 0.644767 Te\n0.500000 0.464611 0.499383 Rh\n0.000000 0.535389 0.999383 Rh\n0.500000 0.246245 0.992412 Rh\n0.000000 0.753755 0.492412 Rh\n",
"nsites": 24,
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"formula_full": "Ta4 Te16 Rh4",
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{
"id": "mp-1191708",
"created_at": "2022-09-04T14:44:11.717803Z",
"structure_string": "Ta4 Te16 Ru4\n1.0\n3.767616 0.000000 0.000000\n0.000000 12.646647 0.000000\n0.000000 0.000000 13.636003\nTa Te Ru\n4 16 4\ndirect\n0.500000 0.941310 0.505517 Ta\n0.000000 0.058690 0.005517 Ta\n0.500000 0.724727 0.989992 Ta\n0.000000 0.275273 0.489992 Ta\n0.500000 0.934067 0.896067 Te\n0.000000 0.065933 0.396067 Te\n0.500000 0.804398 0.353204 Te\n0.000000 0.195602 0.853204 Te\n0.500000 0.651761 0.589631 Te\n0.000000 0.348239 0.089631 Te\n0.500000 0.584572 0.138679 Te\n0.000000 0.415428 0.638679 Te\n0.500000 0.434069 0.901188 Te\n0.000000 0.565931 0.401188 Te\n0.500000 0.324803 0.347846 Te\n0.000000 0.675197 0.847846 Te\n0.500000 0.151091 0.602789 Te\n0.000000 0.848909 0.102789 Te\n0.500000 0.108435 0.147274 Te\n0.000000 0.891565 0.647274 Te\n0.500000 0.455357 0.503116 Ru\n0.000000 0.544643 0.003116 Ru\n0.500000 0.236994 0.988698 Ru\n0.000000 0.763006 0.488698 Ru\n",
"nsites": 24,
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"formula_full": "Ta4 Te16 Ru4",
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"spacegroup": 31
},
{
"id": "mp-1046049",
"created_at": "2022-09-04T14:39:10.008255Z",
"structure_string": "Ta4 Te2 O16\n1.0\n3.054905 9.973701 0.000000\n-3.054905 9.973701 0.000000\n0.000000 0.343056 5.249555\nTa Te O\n4 2 16\ndirect\n0.695545 0.038746 0.236577 Ta\n0.961254 0.304455 0.263423 Ta\n0.304455 0.961254 0.763423 Ta\n0.038746 0.695545 0.736577 Ta\n0.353229 0.646771 0.250000 Te\n0.646771 0.353229 0.750000 Te\n0.794306 0.089831 0.917764 O\n0.910169 0.205694 0.582236 O\n0.205694 0.910169 0.082236 O\n0.089831 0.794306 0.417764 O\n0.555149 0.340206 0.432336 O\n0.659794 0.444851 0.067664 O\n0.444851 0.659794 0.567664 O\n0.340206 0.555149 0.932336 O\n0.756412 0.915317 0.569488 O\n0.084683 0.243588 0.930512 O\n0.203610 0.427618 0.650386 O\n0.572382 0.796390 0.849614 O\n0.796390 0.572382 0.349614 O\n0.427618 0.203610 0.150386 O\n0.915317 0.756412 0.069488 O\n0.243588 0.084683 0.430512 O\n",
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"elements": [
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"chemical_system": "O-Ta-Te",
"density": 6.410666103725323,
"density_atomic": 0.06877271048772869,
"volume": 319.894327909695,
"volume_molar": 8.756584868171727,
"formula_full": "Ta4 Te2 O16",
"formula_reduced": "Ta2TeO8",
"formula_anonymous": "AB2C8",
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{
"id": "mp-669345",
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"structure_string": "Ta4 Te4 Cl36\n1.0\n3.340280 11.325723 0.000000\n-3.340280 11.325723 0.000000\n0.000000 5.865950 19.213926\nTa Te Cl\n4 4 36\ndirect\n0.442394 0.848071 0.625739 Ta\n0.151929 0.557606 0.874261 Ta\n0.557606 0.151929 0.374261 Ta\n0.848071 0.442394 0.125739 Ta\n0.278967 0.884770 0.839855 Te\n0.721033 0.115230 0.160145 Te\n0.115230 0.721033 0.660145 Te\n0.884770 0.278967 0.339855 Te\n0.778306 0.867297 0.173870 Cl\n0.896907 0.049401 0.596909 Cl\n0.051989 0.121050 0.205499 Cl\n0.102162 0.365895 0.128025 Cl\n0.985986 0.739386 0.969593 Cl\n0.403724 0.504932 0.860263 Cl\n0.479923 0.696645 0.936135 Cl\n0.365895 0.102162 0.628025 Cl\n0.596276 0.495068 0.139737 Cl\n0.303355 0.520077 0.563865 Cl\n0.867297 0.778306 0.673870 Cl\n0.634105 0.897838 0.371975 Cl\n0.260614 0.014014 0.530407 Cl\n0.221694 0.132703 0.826130 Cl\n0.897838 0.634105 0.871975 Cl\n0.624724 0.765720 0.066096 Cl\n0.696645 0.479923 0.436135 Cl\n0.950599 0.103093 0.903091 Cl\n0.670034 0.620809 0.235422 Cl\n0.620809 0.670034 0.735422 Cl\n0.103093 0.950599 0.403091 Cl\n0.495068 0.596276 0.639737 Cl\n0.379191 0.329966 0.264578 Cl\n0.739386 0.985986 0.469593 Cl\n0.049401 0.896907 0.096909 Cl\n0.014014 0.260614 0.030407 Cl\n0.948011 0.878950 0.794501 Cl\n0.878950 0.948011 0.294501 Cl\n0.504932 0.403724 0.360263 Cl\n0.765720 0.624724 0.566096 Cl\n0.329966 0.379191 0.764578 Cl\n0.234280 0.375276 0.433904 Cl\n0.121050 0.051989 0.705499 Cl\n0.520077 0.303355 0.063865 Cl\n0.375276 0.234280 0.933904 Cl\n0.132703 0.221694 0.326130 Cl\n",
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"density": 2.867571939140547,
"density_atomic": 0.030266190290589072,
"volume": 1453.767374669593,
"volume_molar": 19.897254005808975,
"formula_full": "Ta4 Te4 Cl36",
"formula_reduced": "TaTeCl9",
"formula_anonymous": "ABC9",
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"updated_at": "2021-11-28T01:34:39.748000Z",
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]
}