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{
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"structure_string": "Ba3 Nb6 Si4 O26\n1.0\n9.143801 0.000000 -0.000000\n-4.571901 7.918764 0.000000\n-0.000000 0.000000 7.791585\nBa Nb Si O\n3 6 4 26\ndirect\n0.603233 0.000000 0.500000 Ba\n0.396767 0.396767 0.500000 Ba\n-0.000000 0.603233 0.500000 Ba\n0.239009 0.000000 0.242853 Nb\n0.760990 0.760990 0.757147 Nb\n-0.000000 0.239009 0.757147 Nb\n-0.000000 0.239009 0.242853 Nb\n0.760990 0.760990 0.242853 Nb\n0.239009 0.000000 0.757147 Nb\n0.666667 0.333333 0.208059 Si\n0.666667 0.333333 0.791940 Si\n0.333333 0.666667 0.208059 Si\n0.333333 0.666667 0.791940 Si\n0.695084 0.511366 0.711434 O\n0.488634 0.183718 0.288565 O\n0.821452 0.000000 0.775194 O\n0.178548 0.178548 0.224806 O\n-0.000000 0.821452 0.224806 O\n-0.000000 0.821452 0.775194 O\n-0.000000 0.221139 0.500000 O\n-0.000000 0.290782 0.000000 O\n0.778860 0.778860 0.500000 O\n0.221139 0.000000 0.500000 O\n0.511366 0.695084 0.288565 O\n0.304916 0.816282 0.288565 O\n0.183718 0.488633 0.288565 O\n0.488634 0.183718 0.711434 O\n0.183718 0.488633 0.711434 O\n0.821452 0.000000 0.224806 O\n0.511366 0.695084 0.711434 O\n0.695084 0.511366 0.288565 O\n0.816282 0.304916 0.288565 O\n0.816282 0.304916 0.711434 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.290782 0.000000 0.000000 O\n0.709217 0.709217 0.000000 O\n0.304916 0.816282 0.711434 O\n0.178548 0.178548 0.775194 O\n",
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{
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"structure_string": "Mn2 Co1 Ir1\n1.0\n-7.871068 0.000055 -4.544272\n-7.993470 0.007962 4.756276\n-5.291960 7.648988 0.077122\nMn Co Ir\n2 1 1\ndirect\n0.753711 -0.000000 0.000000 Mn\n0.246289 0.000000 0.000000 Mn\n-0.000000 -0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Ir\n",
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{
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"updated_at": "2022-09-04T14:38:32.421035Z",
"structure_string": "Sn7 S2 Br10\n1.0\n12.330613 0.031336 -0.105244\n-6.109579 10.707481 0.054806\n0.037629 -0.000960 4.264932\nSn S Br\n7 2 10\ndirect\n0.175966 0.791624 0.268096 Sn\n0.214276 0.429123 0.269301 Sn\n0.047537 0.048796 0.272235 Sn\n0.593974 0.829718 0.278977 Sn\n0.433295 0.126096 0.752578 Sn\n0.695918 0.532693 0.680895 Sn\n0.852414 0.262539 0.745846 Sn\n0.269669 0.031862 0.262513 S\n-0.012342 0.244914 0.261088 S\n0.764442 0.738894 0.255576 Br\n0.503566 0.375131 0.266812 Br\n0.789339 -0.011478 0.766519 Br\n0.482474 0.631189 0.763503 Br\n0.022024 0.810936 0.766113 Br\n0.387188 0.867744 0.765593 Br\n0.129914 0.529863 0.769250 Br\n0.630104 0.125187 0.269879 Br\n0.208626 0.224858 0.768904 Br\n0.855117 0.486410 0.278230 Br\n",
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{
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"structure_string": "Tb6 Cu2 Ge2 Se14\n1.0\n5.161750 -8.940412 0.000000\n5.161750 8.940413 -0.000000\n-0.000000 0.000000 6.107839\nTb Cu Ge Se\n6 2 2 14\ndirect\n0.643328 0.780634 0.758181 Tb\n0.862694 0.643328 0.258181 Tb\n0.219366 0.862694 0.758181 Tb\n0.780634 0.137306 0.258181 Tb\n0.137306 0.356672 0.758181 Tb\n0.356672 0.219366 0.258181 Tb\n0.000000 0.000000 0.703224 Cu\n0.000000 0.000000 0.203224 Cu\n0.666667 0.333333 0.840771 Ge\n0.333333 0.666667 0.340771 Ge\n0.518338 0.091394 0.006597 Se\n0.263519 0.159266 0.721649 Se\n0.908606 0.426944 0.006597 Se\n0.333333 0.666667 0.954026 Se\n0.840734 0.104254 0.721649 Se\n0.573056 0.481662 0.006597 Se\n0.666667 0.333333 0.454025 Se\n0.736481 0.840734 0.221649 Se\n0.481662 0.908606 0.506597 Se\n0.426944 0.518338 0.506597 Se\n0.104254 0.263519 0.221649 Se\n0.895746 0.736481 0.721649 Se\n0.159267 0.895746 0.221649 Se\n0.091394 0.573056 0.506597 Se\n",
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"structure_string": "Sr4 Zn4 P8 O28\n1.0\n5.355817 0.000000 -0.010257\n0.000000 8.230330 0.000000\n0.010275 0.000000 12.787693\nSr Zn P O\n4 4 8 28\ndirect\n0.712036 0.662628 0.720335 Sr\n0.787963 0.162628 0.779664 Sr\n0.287964 0.337372 0.279664 Sr\n0.212036 0.837372 0.220336 Sr\n0.668668 0.649949 0.394899 Zn\n0.331331 0.350051 0.605101 Zn\n0.831332 0.149949 0.105101 Zn\n0.168668 0.850051 0.894899 Zn\n0.251314 0.467419 0.836886 P\n0.180511 0.699008 0.518700 P\n0.819489 0.300993 0.481299 P\n0.748686 0.532581 0.163113 P\n0.680511 0.800992 0.018700 P\n0.751315 0.032581 0.336886 P\n0.248685 0.967419 0.663113 P\n0.319488 0.199008 0.981299 P\n0.770928 0.111926 0.452578 O\n0.444831 0.380941 0.767611 O\n0.292407 0.681087 0.408914 O\n0.792407 0.818913 0.908914 O\n0.169653 0.144715 0.651510 O\n0.830347 0.855285 0.348490 O\n0.173258 0.099055 0.899437 O\n0.229071 0.888074 0.547422 O\n0.899209 0.666699 0.526736 O\n0.014998 0.555619 0.201281 O\n0.326741 0.599055 0.600563 O\n0.944832 0.119059 0.267611 O\n0.555169 0.619059 0.232388 O\n0.485002 0.055619 0.298719 O\n0.669653 0.355285 0.151510 O\n0.600791 0.166699 0.973263 O\n0.207592 0.181087 0.091086 O\n0.100791 0.333301 0.473264 O\n0.729072 0.611926 0.047422 O\n0.826742 0.900944 0.100563 O\n0.985002 0.444381 0.798718 O\n0.330346 0.644714 0.848490 O\n0.707592 0.318913 0.591086 O\n0.055168 0.880940 0.732388 O\n0.270928 0.388074 0.952578 O\n0.673258 0.400944 0.399437 O\n0.514998 0.944381 0.701281 O\n0.399209 0.833301 0.026736 O\n",
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{
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"structure_string": "K8\n1.0\n8.021845 0.616598 -0.000000\n-3.294075 7.340249 -0.000000\n0.000000 0.000000 9.250432\nK\n8\ndirect\n0.249828 0.750173 0.000000 K\n0.250173 0.749828 0.500000 K\n0.749622 0.749623 0.250439 K\n0.749827 0.250173 0.500000 K\n0.249622 0.249622 0.249561 K\n0.750378 0.750378 0.750439 K\n0.750172 0.249828 0.000000 K\n0.250378 0.250378 0.749560 K\n",
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"structure_string": "Mg4 Ti12 O28\n1.0\n5.459642 0.000000 -0.000000\n0.000000 10.396875 0.000000\n-0.000000 0.000000 9.926486\nMg Ti O\n4 12 28\ndirect\n0.620150 0.750000 0.937100 Mg\n0.120150 0.250000 0.562901 Mg\n0.379849 0.250000 0.062900 Mg\n0.879849 0.750000 0.437100 Mg\n0.736030 0.970687 0.686341 Ti\n0.263970 0.470687 0.313659 Ti\n0.763970 0.529314 0.186341 Ti\n0.225140 0.750000 0.713286 Ti\n0.725140 0.250000 0.786715 Ti\n0.236030 0.029313 0.813659 Ti\n0.274859 0.750000 0.213285 Ti\n0.236030 0.470687 0.813659 Ti\n0.736030 0.529314 0.686341 Ti\n0.763970 0.970687 0.186341 Ti\n0.263970 0.029313 0.313659 Ti\n0.774859 0.250000 0.286715 Ti\n0.001637 0.616863 0.775477 O\n0.200508 0.750000 0.541733 O\n0.700508 0.250000 0.958267 O\n0.799491 0.250000 0.458267 O\n0.299491 0.750000 0.041733 O\n0.760736 0.906554 0.028834 O\n0.739264 0.593447 0.528835 O\n0.260736 0.093447 0.471166 O\n0.760736 0.593447 0.028834 O\n0.260736 0.406553 0.471166 O\n0.501637 0.383137 0.724523 O\n0.239264 0.406553 0.971166 O\n0.998363 0.116863 0.224523 O\n0.525668 0.122774 0.217321 O\n0.998363 0.383137 0.224523 O\n0.498363 0.616863 0.275477 O\n0.001637 0.883137 0.775477 O\n0.501637 0.116863 0.724523 O\n0.474331 0.622774 0.782680 O\n0.974331 0.377226 0.717321 O\n0.239264 0.093447 0.971166 O\n0.025669 0.877227 0.282679 O\n0.525668 0.377226 0.217321 O\n0.025669 0.622774 0.282679 O\n0.474331 0.877227 0.782680 O\n0.974331 0.122774 0.717321 O\n0.498363 0.883137 0.275477 O\n0.739264 0.906554 0.528835 O\n",
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{
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"structure_string": "Na6 Sr6 Ga2 P8\n1.0\n4.694754 -8.131552 -0.000000\n4.694754 8.131552 -0.000000\n-0.000000 -0.000000 7.379094\nNa Sr Ga P\n6 6 2 8\ndirect\n0.134021 0.865978 0.830949 Na\n0.865977 0.731957 0.330949 Na\n0.268042 0.134022 0.330949 Na\n0.731957 0.865977 0.830949 Na\n0.134022 0.268042 0.830949 Na\n0.865978 0.134021 0.330949 Na\n0.477423 0.522576 0.500114 Sr\n0.477423 0.954846 0.500114 Sr\n0.522576 0.477423 0.000114 Sr\n0.954846 0.477423 0.000114 Sr\n0.522577 0.045154 0.000114 Sr\n0.045154 0.522577 0.500114 Sr\n0.666667 0.333333 0.625154 Ga\n0.333333 0.666667 0.125154 Ga\n0.810304 0.620608 0.720080 P\n0.333333 0.666667 0.783414 P\n0.810304 0.189695 0.720080 P\n0.189695 0.379391 0.220080 P\n0.620608 0.810304 0.220080 P\n0.379391 0.189695 0.720080 P\n0.666667 0.333333 0.283414 P\n0.189695 0.810304 0.220080 P\n",
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"created_at": "2022-09-04T14:37:16.015600Z",
"updated_at": "2022-09-04T14:37:16.015621Z",
"structure_string": "Cu1 Sb1 Pd2\n1.0\n-8.369513 0.000000 -4.832140\n-8.094362 -0.120038 4.355567\n-5.431371 7.412037 -0.256869\nCu Sb Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Sb\n0.748763 -0.000000 -0.000000 Pd\n0.251237 -0.000000 -0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"Pd"
],
"chemical_system": "Cu-Pd-Sb",
"density": 1.1743145024229802,
"density_atomic": 0.007104818064272342,
"volume": 562.9982307519749,
"volume_molar": 84.76136483048384,
"formula_full": "Cu1 Sb1 Pd2",
"formula_reduced": "CuSbPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6077569875000002,
"spacegroup": 71
},
{
"id": "jvasp-98283",
"created_at": "2022-09-04T14:36:19.200732Z",
"updated_at": "2022-09-04T14:36:19.200754Z",
"structure_string": "K2 Sn12 Au8\n1.0\n6.638034 -0.022197 -1.508319\n-1.345193 6.495609 -1.507166\n-0.009655 -0.009472 13.070946\nK Sn Au\n2 12 8\ndirect\n0.375000 0.625019 0.250012 K\n0.625000 0.374981 0.749988 K\n0.242104 0.489479 0.479960 Sn\n0.262200 0.009542 0.519996 Sn\n0.020695 0.979348 0.249993 Sn\n0.990353 0.737720 0.980005 Sn\n0.737801 0.990458 0.480004 Sn\n0.270715 0.729346 0.750010 Sn\n0.510419 0.757807 0.020034 Sn\n0.009648 0.262280 0.019995 Sn\n0.757897 0.510521 0.520040 Sn\n0.729285 0.270654 0.249990 Sn\n0.489582 0.242193 0.979966 Sn\n0.979305 0.020652 0.750007 Sn\n0.687853 0.937795 0.875673 Au\n0.567245 0.817303 0.634560 Au\n0.937791 0.687833 0.375648 Au\n0.062210 0.312167 0.624352 Au\n0.312147 0.062205 0.124327 Au\n0.817285 0.567238 0.134533 Au\n0.182715 0.432762 0.865467 Au\n0.432756 0.182697 0.365440 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Sn",
"Au"
],
"chemical_system": "Au-K-Sn",
"density": 9.079808363733514,
"density_atomic": 0.03907673604156199,
"volume": 562.994820667745,
"volume_molar": 15.411063896418716,
"formula_full": "K2 Sn12 Au8",
"formula_reduced": "K(Sn3Au2)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.3374980436363636,
"spacegroup": 70
}
]
}