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{
"id": "jvasp-56803",
"created_at": "2022-09-04T14:37:07.967475Z",
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"structure_string": "Ba6 Fe6 Se14\n1.0\n5.514801 -9.551917 -0.000000\n5.514801 9.551917 -0.000000\n0.000000 -0.000000 7.103052\nBa Fe Se\n6 6 14\ndirect\n0.814473 0.628946 0.491850 Ba\n0.185527 0.371054 0.991850 Ba\n0.628946 0.814473 0.991850 Ba\n0.185527 0.814473 0.991850 Ba\n0.371054 0.185527 0.491850 Ba\n0.814473 0.185527 0.491850 Ba\n0.744744 0.255256 0.009702 Fe\n0.744744 0.489487 0.009702 Fe\n0.255256 0.510512 0.509702 Fe\n0.489487 0.744744 0.509702 Fe\n0.510512 0.255256 0.009702 Fe\n0.255256 0.744744 0.509702 Fe\n0.543615 0.456384 0.182742 Se\n0.543616 0.087232 0.182742 Se\n0.863671 0.727343 0.936484 Se\n0.727343 0.863671 0.436484 Se\n0.912768 0.456384 0.182742 Se\n0.272657 0.136328 0.936484 Se\n0.136328 0.272657 0.436484 Se\n0.333333 0.666667 0.240165 Se\n0.666667 0.333333 0.740165 Se\n0.136328 0.863672 0.436484 Se\n0.456384 0.543615 0.682742 Se\n0.456384 0.912768 0.682742 Se\n0.087232 0.543616 0.682742 Se\n0.863672 0.136328 0.936484 Se\n",
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{
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{
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"created_at": "2022-09-04T14:38:41.697403Z",
"updated_at": "2022-09-04T14:38:41.697430Z",
"structure_string": "La3 Si7 Ni3\n1.0\n13.288338 -0.007329 0.000000\n-12.636243 4.111611 0.000000\n0.000000 0.000000 4.240083\nLa Si Ni\n3 7 3\ndirect\n0.000680 0.999320 -0.000000 La\n0.686129 0.313871 0.500000 La\n0.318468 0.681532 0.500000 La\n0.593603 0.406397 -0.000000 Si\n0.408778 0.591222 -0.000000 Si\n0.776955 0.223044 -0.000000 Si\n0.224471 0.775529 -0.000000 Si\n0.908637 0.091363 0.500000 Si\n0.094202 0.905798 0.500000 Si\n0.538020 0.461980 0.500000 Si\n0.866498 0.133502 -0.000000 Ni\n0.132631 0.867369 -0.000000 Ni\n0.450930 0.549070 0.500000 Ni\n",
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{
"id": "jvasp-117443",
"created_at": "2022-09-04T14:38:26.599744Z",
"updated_at": "2022-09-04T14:38:26.599768Z",
"structure_string": "Li5 Mn3 O5 F3\n1.0\n5.075330 -0.003771 -2.655104\n-1.580527 4.916602 -2.754606\n0.003095 -0.019115 5.982829\nLi Mn O F\n5 3 5 3\ndirect\n0.877733 0.122581 0.247005 Li\n0.864431 0.131377 0.741249 Li\n0.854108 0.603973 0.725653 Li\n0.388011 0.135827 0.271093 Li\n0.377976 0.613570 0.740670 Li\n0.860718 0.611990 0.220394 Mn\n0.375381 0.626525 0.251268 Mn\n0.383259 0.133317 0.749259 Mn\n0.607546 0.386530 0.227355 O\n0.122787 0.405310 0.249621 O\n0.631315 0.850339 0.258375 O\n0.616626 0.368637 0.739742 O\n0.144628 0.868004 0.284707 O\n0.659110 0.878301 0.790023 F\n0.145066 0.891105 0.791647 F\n0.091293 0.372603 0.711931 F\n",
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{
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{
"id": "jvasp-25587",
"created_at": "2022-09-04T14:38:28.529395Z",
"updated_at": "2022-09-04T14:38:28.529418Z",
"structure_string": "K6 Sn10 Cl6 F20\n1.0\n4.341867 -0.000000 -0.000000\n-2.170933 9.509442 0.000000\n-0.000000 -0.000000 20.755025\nK Sn Cl F\n6 10 6 20\ndirect\n0.000000 0.000000 0.000000 K\n0.441202 0.882404 0.163681 K\n0.441202 0.882404 0.336320 K\n0.558799 0.117596 0.663681 K\n0.558799 0.117596 0.836320 K\n0.000000 0.000000 0.500000 K\n0.672614 0.345227 0.501123 Sn\n0.870882 0.741763 0.648971 Sn\n0.327387 0.654773 0.001123 Sn\n0.129119 0.258237 0.351029 Sn\n0.672614 0.345227 -0.001123 Sn\n0.129119 0.258237 0.148971 Sn\n0.870882 0.741763 0.851029 Sn\n0.205008 0.410015 0.750000 Sn\n0.794993 0.589984 0.250000 Sn\n0.327387 0.654773 0.498877 Sn\n0.185809 0.371618 0.613144 Cl\n0.814192 0.628382 0.113144 Cl\n0.814192 0.628382 0.386856 Cl\n0.419400 0.838800 0.750000 Cl\n0.185809 0.371618 0.886856 Cl\n0.580601 0.161200 0.250000 Cl\n0.142375 0.284750 0.463269 F\n0.376614 0.753226 0.899436 F\n0.429112 0.858222 0.035635 F\n0.857626 0.715250 0.536731 F\n0.623387 0.246774 0.399436 F\n0.429112 0.858222 0.464365 F\n0.326828 0.653654 0.250000 F\n0.623387 0.246774 0.100564 F\n0.570889 0.141778 0.535636 F\n0.673174 0.346346 0.750000 F\n0.977083 0.954162 0.871488 F\n0.022919 0.045838 0.371488 F\n0.857626 0.715250 0.963269 F\n0.094128 0.188256 0.750000 F\n0.376614 0.753226 0.600564 F\n0.022919 0.045838 0.128512 F\n0.142375 0.284750 0.036731 F\n0.905873 0.811744 0.250000 F\n0.977083 0.954162 0.628513 F\n0.570889 0.141778 0.964365 F\n",
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"structure_string": "Li5 Ni3 N3\n1.0\n3.223132 -5.582630 -0.000000\n3.223132 5.582630 0.000000\n-0.000000 -0.000000 3.489092\nLi Ni N\n5 3 3\ndirect\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.737333 0.737333 0.500000 Li\n0.262666 -0.000000 0.500000 Li\n-0.000000 0.262666 0.500000 Li\n0.365907 0.365907 0.000000 Ni\n-0.000000 0.634093 0.000000 Ni\n0.634093 -0.000000 0.000000 Ni\n0.364632 0.364632 0.500000 N\n0.635367 -0.000000 0.500000 N\n-0.000000 0.635367 0.500000 N\n",
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"formula_anonymous": "A3B3C5",
"energy_above_hull": 3.9512880618181816,
"spacegroup": 2
},
{
"id": "jvasp-120563",
"created_at": "2022-09-04T14:38:45.838069Z",
"updated_at": "2022-09-04T14:38:45.838098Z",
"structure_string": "Ba6 Al6 N10\n1.0\n5.814791 -0.005311 -1.126054\n-1.366943 7.081934 -2.452147\n0.000530 -0.001839 8.845824\nBa Al N\n6 6 10\ndirect\n0.807221 0.426174 0.607980 Ba\n0.192780 0.573825 0.392020 Ba\n0.665456 0.855310 0.881161 Ba\n0.334544 0.144689 0.118838 Ba\n0.662484 0.658320 0.216270 Ba\n0.337516 0.341680 0.783730 Ba\n0.900210 0.107687 0.292092 Al\n0.302401 0.029434 0.419331 Al\n0.099790 0.892312 0.707907 Al\n0.085067 0.680423 0.022886 Al\n0.914933 0.319576 0.977114 Al\n0.697599 0.970566 0.580669 Al\n0.187792 0.780250 0.868755 N\n0.936520 0.111234 0.781690 N\n0.063480 0.888766 0.218309 N\n0.819971 0.744670 0.545346 N\n0.180029 0.255329 0.454653 N\n0.781599 0.515705 0.921410 N\n0.218401 0.484294 0.078589 N\n0.369368 0.953338 0.610602 N\n0.630632 0.046662 0.389398 N\n0.812208 0.219749 0.131245 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Al",
"N"
],
"chemical_system": "Al-Ba-N",
"density": 5.133786897305102,
"density_atomic": 0.06040940650473596,
"volume": 364.18169409221474,
"volume_molar": 9.968879200175353,
"formula_full": "Ba6 Al6 N10",
"formula_reduced": "Ba3Al3N5",
"formula_anonymous": "A3B3C5",
"energy_above_hull": 3.2052838690909087,
"spacegroup": 2
},
{
"id": "jvasp-113138",
"created_at": "2022-09-04T14:38:45.933164Z",
"updated_at": "2022-09-04T14:38:45.933184Z",
"structure_string": "Sr6 Os6 N10\n1.0\n5.742002 0.017095 -1.542327\n-0.962355 6.609628 -2.517443\n-0.001609 0.013307 9.532106\nSr Os N\n6 6 10\ndirect\n0.820463 0.422961 0.618312 Sr\n0.179536 0.577041 0.381688 Sr\n0.659579 0.866702 0.893095 Sr\n0.340419 0.133299 0.106906 Sr\n0.663797 0.689675 0.211710 Sr\n0.336202 0.310326 0.788291 Sr\n0.903645 0.127767 0.291929 Os\n0.352043 0.088008 0.413551 Os\n0.096354 0.872235 0.708072 Os\n0.119045 0.676128 0.031469 Os\n0.880954 0.323874 0.968532 Os\n0.647956 0.911993 0.586449 Os\n0.129274 0.757628 0.864992 N\n0.898297 0.105949 0.780786 N\n0.101701 0.894053 0.219215 N\n0.826463 0.701452 0.497549 N\n0.173536 0.298550 0.502451 N\n0.728656 0.540679 0.922467 N\n0.271343 0.459323 0.077533 N\n0.361658 0.902670 0.642984 N\n0.638340 0.097331 0.357017 N\n0.870725 0.242374 0.135008 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Os",
"N"
],
"chemical_system": "N-Os-Sr",
"density": 8.286957163336531,
"density_atomic": 0.060753372300007685,
"volume": 362.1198160220847,
"volume_molar": 9.912438654864989,
"formula_full": "Sr6 Os6 N10",
"formula_reduced": "Sr3Os3N5",
"formula_anonymous": "A3B3C5",
"energy_above_hull": 4.59234547090909,
"spacegroup": 2
}
]
}