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{
"id": "jvasp-111847",
"created_at": "2022-09-04T14:38:42.108002Z",
"updated_at": "2022-09-04T14:38:42.108026Z",
"structure_string": "Mg6 Mo2 N8\n1.0\n5.799665 -0.012975 -0.045396\n1.407187 5.626377 -0.045396\n0.006118 0.004765 6.049535\nMg Mo N\n6 2 8\ndirect\n0.150118 0.615102 0.168262 Mg\n0.849883 0.384897 0.831736 Mg\n0.384898 0.849882 0.831736 Mg\n0.615102 0.150117 0.168262 Mg\n0.113718 0.113718 0.323573 Mg\n0.886282 0.886281 0.676425 Mg\n0.668223 0.668222 0.330359 Mo\n0.331778 0.331777 0.669638 Mo\n0.124699 0.124698 0.681786 N\n0.875301 0.875300 0.318212 N\n0.601823 0.151373 0.820248 N\n0.398177 0.848626 0.179750 N\n0.848626 0.398176 0.179750 N\n0.151375 0.601823 0.820248 N\n0.356947 0.356947 0.365699 N\n0.643053 0.643052 0.634299 N\n",
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{
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"structure_string": "Mg9 Fe2 N8\n1.0\n7.875741 0.001941 2.417749\n1.180321 4.149068 -0.000000\n0.002828 -0.000804 6.992244\nMg Fe N\n9 2 8\ndirect\n-0.000000 0.500001 0.500000 Mg\n0.085964 0.957019 0.786424 Mg\n0.914036 0.042982 0.213576 Mg\n0.657370 0.671315 0.432165 Mg\n0.342629 0.328686 0.567834 Mg\n0.819997 0.590003 0.954011 Mg\n0.180003 0.409999 0.045989 Mg\n0.669239 0.165381 0.739944 Mg\n0.330761 0.834620 0.260056 Mg\n0.578189 0.210907 0.194034 Fe\n0.421812 0.789095 0.805966 Fe\n0.214562 0.892718 0.017130 N\n0.785438 0.107283 0.982870 N\n0.360128 0.819937 0.581525 N\n0.639872 0.180064 0.418474 N\n0.662497 0.668753 0.738028 N\n0.337502 0.331249 0.261972 N\n0.074682 0.462659 0.748510 N\n0.925318 0.537342 0.251490 N\n",
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"formula_full": "Mg9 Fe2 N8",
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{
"id": "jvasp-111849",
"created_at": "2022-09-04T14:38:42.340413Z",
"updated_at": "2022-09-04T14:38:42.340440Z",
"structure_string": "Al2 In4 N6\n1.0\n5.927412 -0.000449 -0.000000\n-2.950058 5.125835 0.000000\n0.000000 -0.000000 5.499476\nAl In N\n2 4 6\ndirect\n-0.000001 0.658745 0.489382 Al\n-0.000000 0.341254 0.989383 Al\n0.323843 0.335328 0.487493 In\n0.676156 0.011484 0.487493 In\n0.676155 0.664671 0.987493 In\n0.323843 0.988515 0.987493 In\n0.302002 0.332976 0.885230 N\n0.697997 0.030974 0.885230 N\n0.697997 0.667023 0.385230 N\n0.302001 0.969025 0.385230 N\n-0.000001 0.631595 0.837176 N\n-0.000000 0.368404 0.337175 N\n",
"nsites": 12,
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"density": 5.935967597333171,
"density_atomic": 0.07182061698158533,
"volume": 167.08294225705103,
"volume_molar": 8.384974973890944,
"formula_full": "Al2 In4 N6",
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"spacegroup": 36
},
{
"id": "jvasp-111850",
"created_at": "2022-09-04T14:38:42.312961Z",
"updated_at": "2022-09-04T14:38:42.312980Z",
"structure_string": "Sr6 Ir4 N8\n1.0\n7.364437 0.042641 -0.237745\n-5.903369 7.175533 0.000000\n0.011325 0.009317 5.551675\nSr Ir N\n6 4 8\ndirect\n0.236973 0.967076 0.056230 Sr\n0.763027 0.730102 0.443772 Sr\n0.763027 0.032924 0.943772 Sr\n0.236974 0.269898 0.556230 Sr\n0.000000 0.596677 0.750001 Sr\n0.000000 0.403323 0.250000 Sr\n0.532197 0.379686 0.086184 Ir\n0.467804 0.847490 0.413818 Ir\n0.532197 0.152510 0.586184 Ir\n0.467804 0.620314 0.913818 Ir\n0.328691 0.729823 0.075694 N\n0.214127 0.936973 0.540238 N\n0.785875 0.722847 0.959764 N\n0.785874 0.063026 0.459764 N\n0.214126 0.277152 0.040237 N\n0.671310 0.270177 0.924308 N\n0.328691 0.598868 0.575694 N\n0.671309 0.401131 0.424308 N\n",
"nsites": 18,
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"elements": [
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"density": 7.923246905343684,
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"volume": 294.8012800067363,
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"formula_full": "Sr6 Ir4 N8",
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-111852",
"created_at": "2022-09-04T14:38:53.638659Z",
"updated_at": "2022-09-04T14:38:53.638694Z",
"structure_string": "Dy2 Mg2 Mn2 S8\n1.0\n6.587107 -0.163637 4.068159\n2.172711 6.066658 3.716712\n0.063376 -0.125871 7.642337\nDy Mg Mn S\n2 2 2 8\ndirect\n0.500001 0.500000 0.499998 Dy\n-0.000000 0.499999 0.500001 Dy\n0.871546 0.878454 0.878458 Mg\n0.128457 0.121545 0.121542 Mg\n0.500001 0.499999 0.000000 Mn\n0.500003 -0.000002 0.500001 Mn\n0.716334 0.745985 0.768466 S\n0.259366 0.234250 0.725754 S\n0.280631 0.725744 0.234254 S\n0.730784 0.231535 0.254015 S\n0.719368 0.274254 0.765747 S\n0.269218 0.768466 0.745982 S\n0.283666 0.254017 0.231533 S\n0.740636 0.765748 0.274247 S\n",
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"formula_full": "Dy2 Mg2 Mn2 S8",
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"spacegroup": 15
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{
"id": "jvasp-111853",
"created_at": "2022-09-04T14:38:41.652173Z",
"updated_at": "2022-09-04T14:38:41.652195Z",
"structure_string": "Sr6 Sc4 N8\n1.0\n7.285911 0.183323 -0.272547\n-6.010927 6.992506 -0.000001\n0.017314 0.014884 6.103301\nSr Sc N\n6 4 8\ndirect\n0.227906 0.973865 0.059777 Sr\n0.772093 0.745959 0.440222 Sr\n0.772093 0.026135 0.940222 Sr\n0.227905 0.254040 0.559777 Sr\n-0.000001 0.608473 0.750000 Sr\n-0.000000 0.391527 0.250000 Sr\n0.589257 0.410920 0.092581 Sc\n0.410742 0.821662 0.407419 Sc\n0.589256 0.178338 0.592581 Sc\n0.410742 0.589080 0.907418 Sc\n0.327761 0.739479 0.074460 N\n0.236744 0.934551 0.514107 N\n0.763254 0.697806 0.985892 N\n0.763255 0.065449 0.485892 N\n0.236744 0.302194 0.014107 N\n0.672238 0.260521 0.925540 N\n0.327760 0.588282 0.574460 N\n0.672238 0.411718 0.425540 N\n",
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"density_atomic": 0.05665252136049855,
"volume": 317.7263706492444,
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{
"id": "jvasp-111855",
"created_at": "2022-09-04T14:38:41.089923Z",
"updated_at": "2022-09-04T14:38:41.089949Z",
"structure_string": "Mg2 V1 Cr3 S8\n1.0\n6.244631 -0.002794 3.593056\n2.075941 5.889892 3.591726\n-0.005420 -0.002918 7.204095\nMg V Cr S\n2 1 3 8\ndirect\n0.875585 0.875588 0.875592 Mg\n0.124414 0.124413 0.124411 Mg\n0.500000 0.500000 0.500000 V\n0.500000 0.499999 1.000001 Cr\n0.000001 0.499999 0.500001 Cr\n0.500001 0.999999 0.500002 Cr\n0.737420 0.737449 0.737471 S\n0.261283 0.261318 0.712963 S\n0.261268 0.712961 0.261322 S\n0.712961 0.261265 0.261285 S\n0.738733 0.287039 0.738679 S\n0.287038 0.738734 0.738717 S\n0.262581 0.262548 0.262533 S\n0.738719 0.738681 0.287039 S\n",
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"formula_full": "Mg2 V1 Cr3 S8",
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{
"id": "jvasp-111857",
"created_at": "2022-09-04T14:38:42.351178Z",
"updated_at": "2022-09-04T14:38:42.351208Z",
"structure_string": "Mg2 Cr3 Co1 S8\n1.0\n6.173723 -0.001164 3.551589\n2.053188 5.822326 3.551503\n-0.002052 -0.001446 7.122408\nMg Cr Co S\n2 3 1 8\ndirect\n0.874846 0.874849 0.874842 Mg\n0.125162 0.125154 0.125164 Mg\n0.499995 0.500005 0.999998 Cr\n0.999997 0.499996 0.500007 Cr\n0.500008 0.999999 0.499997 Cr\n0.500000 0.500000 0.499994 Co\n0.737287 0.737289 0.737287 S\n0.269652 0.269648 0.707331 S\n0.269649 0.707326 0.269655 S\n0.707329 0.269658 0.269640 S\n0.730336 0.292675 0.730347 S\n0.292674 0.730348 0.730342 S\n0.262717 0.262708 0.262721 S\n0.730353 0.730343 0.292674 S\n",
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{
"id": "jvasp-111858",
"created_at": "2022-09-04T14:38:42.388065Z",
"updated_at": "2022-09-04T14:38:42.388092Z",
"structure_string": "Sr10 V4 N12\n1.0\n6.046044 0.008323 -1.039587\n-3.562041 5.503886 -0.000000\n-0.027232 -0.017624 13.677407\nSr V N\n10 4 12\ndirect\n0.137889 0.809617 0.997993 Sr\n0.862112 0.671728 0.502007 Sr\n0.862111 0.190384 0.002007 Sr\n0.137889 0.328273 0.497993 Sr\n0.315672 0.068737 0.718027 Sr\n0.684329 0.753064 0.781973 Sr\n0.684328 0.931264 0.281973 Sr\n0.315672 0.246937 0.218027 Sr\n0.000001 0.381839 0.750000 Sr\n0.000001 0.618162 0.250000 Sr\n0.551085 0.639772 0.073789 V\n0.448915 0.088687 0.426210 V\n0.551086 0.911314 0.573790 V\n0.448915 0.360229 0.926211 V\n0.452840 0.790287 0.433949 N\n0.881293 0.991605 0.628374 N\n0.118708 0.110312 0.871627 N\n0.118707 0.008396 0.371626 N\n0.881293 0.889689 0.128373 N\n0.298992 0.697113 0.641763 N\n0.701009 0.398122 0.858237 N\n0.701008 0.302888 0.358237 N\n0.298992 0.601879 0.141763 N\n0.547161 0.209714 0.566051 N\n0.452840 0.662555 0.933949 N\n0.547161 0.337446 0.066051 N\n",
"nsites": 26,
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"formula_full": "Sr10 V4 N12",
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{
"id": "jvasp-111859",
"created_at": "2022-09-04T14:38:42.151875Z",
"updated_at": "2022-09-04T14:38:42.151893Z",
"structure_string": "Lu3 Mg2 Ti1 S8\n1.0\n6.653428 0.000695 3.841269\n2.217445 6.158426 3.841352\n-0.000107 0.000046 7.682532\nLu Mg Ti S\n3 2 1 8\ndirect\n0.500001 0.500005 0.499993 Lu\n0.499999 0.499996 0.000000 Lu\n0.000000 0.499998 0.500003 Lu\n0.875698 0.872921 0.875692 Mg\n0.124304 0.127080 0.124308 Mg\n0.500003 -0.000001 0.500003 Ti\n0.735485 0.758694 0.735510 S\n0.264524 0.241298 0.729687 S\n0.255516 0.733398 0.255536 S\n0.729685 0.241270 0.264524 S\n0.744480 0.266602 0.744458 S\n0.270316 0.758732 0.735472 S\n0.264514 0.241300 0.264497 S\n0.735482 0.758704 0.270313 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.631135786295927,
"density_atomic": 0.044475659166257855,
"volume": 314.7789209298851,
"volume_molar": 13.540306929433417,
"formula_full": "Lu3 Mg2 Ti1 S8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-111861",
"created_at": "2022-09-04T14:38:41.819405Z",
"updated_at": "2022-09-04T14:38:41.819440Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n7.023279 0.039976 1.793536\n0.282321 7.017716 1.793536\n-0.020151 -0.019467 5.494416\nMg Si Sn O\n2 4 2 12\ndirect\n0.703561 0.296440 0.250001 Mg\n0.296440 0.703561 0.750001 Mg\n0.826696 0.635822 0.782182 Si\n0.364179 0.173304 0.717821 Si\n0.635821 0.826697 0.282181 Si\n0.173304 0.364179 0.217820 Si\n0.851112 0.148888 0.750001 Sn\n0.148888 0.851113 0.250001 Sn\n0.947787 0.330438 0.327387 O\n0.669563 0.052213 0.172614 O\n0.411993 0.772639 0.380332 O\n0.227362 0.588007 0.119670 O\n0.588007 0.227362 0.619670 O\n0.259793 0.282784 0.951594 O\n0.740208 0.717217 0.048408 O\n0.282784 0.259793 0.451594 O\n0.052213 0.669563 0.672615 O\n0.717216 0.740208 0.548408 O\n0.772638 0.411993 0.880332 O\n0.330437 0.947787 0.827388 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mg-O-Si-Sn",
"density": 3.614351647175874,
"density_atomic": 0.07373791385581553,
"volume": 271.23088997482733,
"volume_molar": 8.166952989442414,
"formula_full": "Mg2 Si4 Sn2 O12",
"formula_reduced": "MgSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.171883895,
"spacegroup": 15
},
{
"id": "jvasp-111862",
"created_at": "2022-09-04T14:38:42.433193Z",
"updated_at": "2022-09-04T14:38:42.433220Z",
"structure_string": "Al2 Co4 S8\n1.0\n5.942643 -0.002016 -3.189672\n-1.980837 5.478406 -3.398878\n-0.030932 0.002016 6.744483\nAl Co S\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Co\n0.499999 0.500000 -0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500001 0.500000 Co\n0.725523 0.253821 0.471702 S\n0.738076 0.726266 0.488189 S\n0.282119 0.253821 0.028298 S\n0.261924 0.750114 0.988190 S\n0.717881 0.746180 0.971702 S\n0.261924 0.273734 0.511810 S\n0.738076 0.249886 0.011810 S\n0.274477 0.746180 0.528298 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-Co-S",
"density": 4.1404649388597035,
"density_atomic": 0.06390925363121194,
"volume": 219.06060866845567,
"volume_molar": 9.422955859805116,
"formula_full": "Al2 Co4 S8",
"formula_reduced": "Al(CoS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4999192285714287,
"spacegroup": 74
}
]
}