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"structure_string": "Nd20 Se38\n1.0\n9.321589 0.000000 -0.000000\n-0.000000 9.321589 -0.000000\n0.000000 0.000000 17.009159\nNd Se\n20 38\ndirect\n0.956667 0.847446 0.380512 Nd\n0.250000 0.750000 0.116421 Nd\n0.250000 0.750000 0.616421 Nd\n0.750000 0.250000 0.883579 Nd\n0.750000 0.250000 0.383579 Nd\n0.352232 0.053491 0.393884 Nd\n0.147768 0.446509 0.393884 Nd\n0.946510 0.852232 0.893884 Nd\n0.446509 0.352232 0.106116 Nd\n0.553491 0.647768 0.893884 Nd\n0.852232 0.553491 0.606116 Nd\n0.647768 0.946510 0.606116 Nd\n0.347446 0.043333 0.880513 Nd\n0.543333 0.652554 0.380512 Nd\n0.043333 0.152554 0.619488 Nd\n0.152554 0.456667 0.880513 Nd\n0.652554 0.956667 0.119488 Nd\n0.456667 0.347446 0.619488 Nd\n0.053491 0.147768 0.106116 Nd\n0.847446 0.543333 0.119488 Nd\n0.673394 0.471314 0.750027 Se\n0.750000 0.750000 0.250000 Se\n0.471314 0.826606 0.749973 Se\n0.173394 0.971314 0.249973 Se\n0.326606 0.528687 0.249973 Se\n0.028687 0.673394 0.749973 Se\n0.528687 0.173394 0.250027 Se\n0.826606 0.028687 0.750027 Se\n0.250000 0.250000 0.750000 Se\n0.750000 0.250000 0.064427 Se\n0.435018 0.878973 0.250646 Se\n0.750000 0.250000 0.564427 Se\n0.250000 0.750000 0.935573 Se\n0.250000 0.750000 0.435573 Se\n0.850663 0.552212 0.936753 Se\n0.447788 0.350663 0.436753 Se\n0.052212 0.149337 0.436753 Se\n0.649337 0.947788 0.936753 Se\n0.149337 0.447788 0.063247 Se\n0.552212 0.649337 0.563247 Se\n0.947788 0.850663 0.563247 Se\n0.350663 0.052212 0.063247 Se\n0.451029 0.347695 0.928995 Se\n0.652305 0.951029 0.428995 Se\n0.847695 0.548972 0.428995 Se\n0.048971 0.152305 0.928995 Se\n0.548972 0.652305 0.071005 Se\n0.347695 0.048971 0.571005 Se\n0.152305 0.451029 0.571005 Se\n0.951029 0.847695 0.071005 Se\n0.878973 0.064982 0.249354 Se\n0.935018 0.378973 0.749354 Se\n0.564982 0.121027 0.749354 Se\n0.621027 0.435018 0.249354 Se\n0.121027 0.935018 0.750646 Se\n0.064982 0.621027 0.250646 Se\n0.378973 0.564982 0.750646 Se\n0.971314 0.326606 0.250027 Se\n",
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"volume_molar": 236.73317058849713,
"formula_full": "Ca2 Tl1 Sn1",
"formula_reduced": "Ca2TlSn",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4852025,
"spacegroup": 71
},
{
"id": "jvasp-98376",
"created_at": "2022-09-04T14:36:12.264092Z",
"updated_at": "2022-09-04T14:36:12.264118Z",
"structure_string": "K8 Pd4 Se40\n1.0\n10.714796 -0.000000 6.140979\n5.348569 11.284944 3.085895\n-0.254061 -0.017738 12.861378\nK Pd Se\n8 4 40\ndirect\n0.981457 0.056159 0.229052 K\n0.518544 0.770948 0.943841 K\n0.037625 0.943841 0.729044 K\n0.733333 0.729052 0.556159 K\n0.210510 0.556159 0.770955 K\n0.462376 0.270955 0.056159 K\n0.766668 0.443841 0.270948 K\n0.289490 0.229044 0.443841 K\n0.124994 0.250000 0.250000 Pd\n0.624996 0.250000 0.250000 Pd\n0.375007 0.750000 0.750000 Pd\n0.875005 0.750000 0.750000 Pd\n0.374674 0.587549 0.898993 Se\n0.811772 0.029905 0.542138 Se\n0.968397 0.309932 0.672413 Se\n0.138785 0.398993 0.087549 Se\n0.495354 0.320701 0.458525 Se\n0.004647 0.541475 0.679298 Se\n0.683939 0.041476 0.320702 Se\n0.125327 0.101007 0.412451 Se\n0.816062 0.679297 0.958523 Se\n0.859194 0.672411 0.190066 Se\n0.917442 0.200624 0.584026 Se\n0.616185 0.042138 0.529905 Se\n0.546118 0.458523 0.179297 Se\n0.297908 0.084026 0.700624 Se\n0.962211 0.412454 0.398993 Se\n0.221673 0.827588 0.309933 Se\n0.841679 0.970095 0.042135 Se\n0.658322 0.957864 0.029904 Se\n0.883816 0.470094 0.957861 Se\n0.774580 0.179298 0.041475 Se\n0.725421 0.958524 0.820701 Se\n0.202093 0.299376 0.915974 Se\n0.537790 0.601006 0.587546 Se\n0.450742 0.190068 0.827587 Se\n0.353910 0.529905 0.457864 Se\n0.640807 0.809933 0.327588 Se\n0.688229 0.457861 0.970095 Se\n0.049259 0.172413 0.809932 Se\n0.531604 0.327587 0.690068 Se\n0.582559 0.415973 0.799376 Se\n0.361216 0.912451 0.601007 Se\n0.278328 0.690066 0.172411 Se\n0.226343 0.898993 0.912454 Se\n0.998527 0.584021 0.299381 Se\n0.146091 0.542135 0.470095 Se\n0.501474 0.700619 0.415979 Se\n0.953884 0.820702 0.541476 Se\n0.273658 0.087546 0.101007 Se\n0.118072 0.799381 0.084021 Se\n0.381929 0.915979 0.200619 Se\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"Pd",
"Se"
],
"chemical_system": "K-Pd-Se",
"density": 4.114371279104092,
"density_atomic": 0.033062996347318636,
"volume": 1572.7552171543316,
"volume_molar": 18.214140959091832,
"formula_full": "K8 Pd4 Se40",
"formula_reduced": "K2PdSe10",
"formula_anonymous": "AB2C10",
"energy_above_hull": 1.2658596435897436,
"spacegroup": 122
},
{
"id": "jvasp-97982",
"created_at": "2022-09-04T14:36:19.516454Z",
"updated_at": "2022-09-04T14:36:19.516481Z",
"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n12.296289 0.017513 -3.431725\n-7.041403 10.080559 -3.431725\n-0.006221 -0.011954 12.849590\nBa Cd Sn S\n8 8 8 32\ndirect\n0.998622 0.998622 0.000001 Ba\n0.245033 0.242817 0.495044 Ba\n0.747773 0.749989 0.504957 Ba\n0.992817 0.495033 0.995044 Ba\n0.748622 0.248622 0.500000 Ba\n0.244700 0.744700 0.500000 Ba\n0.494700 0.494700 0.000000 Ba\n0.499989 0.997773 0.004957 Ba\n0.329707 0.978731 0.249516 Cd\n0.830192 0.979215 0.250485 Cd\n0.728731 0.579707 0.749516 Cd\n0.729215 0.080192 0.750485 Cd\n0.261189 0.485809 0.248329 Cd\n0.237481 0.012860 0.751672 Cd\n0.762860 0.487481 0.251672 Cd\n0.235810 0.511189 0.748329 Cd\n0.487056 0.763246 0.250972 Sn\n0.512275 0.236085 0.749029 Sn\n0.016634 0.652398 0.750296 Sn\n0.402398 0.266633 0.250295 Sn\n0.016338 0.152103 0.749705 Sn\n0.513247 0.737056 0.750972 Sn\n0.902103 0.266338 0.249705 Sn\n0.986085 0.762275 0.249030 Sn\n0.294819 0.052565 0.077493 S\n0.967326 0.225072 0.422507 S\n0.802565 0.544819 0.577494 S\n0.975072 0.217326 0.922507 S\n0.465233 0.222713 0.421889 S\n0.302015 0.041786 0.579078 S\n0.800824 0.043344 0.578111 S\n0.972714 0.715233 0.921890 S\n0.793344 0.050824 0.078111 S\n0.476559 0.215065 0.921638 S\n0.293427 0.554922 0.078363 S\n0.965065 0.726559 0.421638 S\n0.304922 0.543427 0.578363 S\n0.180126 0.765979 0.248500 S\n0.517479 0.931626 0.751501 S\n0.515979 0.430125 0.748500 S\n0.681626 0.767479 0.251501 S\n0.472938 0.712709 0.920923 S\n0.212848 0.273071 0.248572 S\n0.023072 0.462848 0.748573 S\n0.714275 0.274499 0.251428 S\n0.047091 0.468394 0.246998 S\n0.221397 0.800093 0.753003 S\n0.218394 0.297091 0.746998 S\n0.550093 0.471396 0.253003 S\n0.028978 0.965184 0.246840 S\n0.718344 0.782138 0.753161 S\n0.715184 0.278977 0.746840 S\n0.532138 0.968344 0.253161 S\n0.462709 0.722937 0.420923 S\n0.024500 0.964276 0.751428 S\n0.791786 0.552015 0.079078 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"Cd",
"Sn",
"S"
],
"chemical_system": "Ba-Cd-S-Sn",
"density": 4.141285213826088,
"density_atomic": 0.035146568498011205,
"volume": 1593.3276673416583,
"volume_molar": 17.134363374167716,
"formula_full": "Ba8 Cd8 Sn8 S32",
"formula_reduced": "BaCdSnS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.7968096314285713,
"spacegroup": 43
}
]
}