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{
"id": "jvasp-119001",
"created_at": "2022-09-04T14:38:49.489289Z",
"updated_at": "2022-09-04T14:38:49.489304Z",
"structure_string": "Li2 V2 F12\n1.0\n5.111363 0.000000 0.000000\n-2.555682 4.426570 0.000000\n-0.000000 -0.000000 8.758009\nLi V F\n2 2 12\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.250000 V\n0.666666 0.333333 0.750000 V\n0.053901 0.689431 0.133205 F\n0.310569 0.946099 0.366795 F\n0.053901 0.364469 0.366795 F\n0.310569 0.364469 0.133205 F\n0.635531 0.946099 0.133205 F\n0.364469 0.310569 0.633205 F\n0.635531 0.689431 0.366795 F\n0.364469 0.053901 0.866795 F\n0.689431 0.635531 0.866795 F\n0.946099 0.635531 0.633205 F\n0.689431 0.053901 0.633205 F\n0.946099 0.310569 0.866795 F\n",
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{
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"structure_string": "Mg6 Cu1 Mo1\n1.0\n5.940361 0.977166 0.000000\n-2.123930 5.633086 0.000000\n0.000000 0.000000 4.333530\nMg Cu Mo\n6 1 1\ndirect\n0.117780 0.857266 0.250000 Mg\n0.642735 0.382221 0.250000 Mg\n0.599081 0.900920 0.250000 Mg\n0.317575 0.588227 0.750000 Mg\n0.911774 0.182426 0.750000 Mg\n0.821271 0.678731 0.750000 Mg\n0.203520 0.296480 0.250000 Cu\n0.386264 0.113736 0.750000 Mo\n",
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"formula_full": "Mg6 Cu1 Mo1",
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"spacegroup": 38
},
{
"id": "jvasp-93091",
"created_at": "2022-09-04T14:35:56.311122Z",
"updated_at": "2022-09-04T14:35:56.311147Z",
"structure_string": "Mg6 Si1 B1\n1.0\n6.163209 0.921959 0.000000\n-2.283165 5.798474 0.000000\n0.000000 0.000000 4.011434\nMg Si B\n6 1 1\ndirect\n0.186769 0.941767 0.250000 Mg\n0.558233 0.313231 0.250000 Mg\n0.629606 0.870394 0.250000 Mg\n0.336241 0.600470 0.749999 Mg\n0.899530 0.163759 0.749999 Mg\n0.856011 0.643989 0.749999 Mg\n0.048614 0.451386 0.250000 Si\n0.485002 0.014998 0.749999 B\n",
"nsites": 8,
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"elements": [
"Mg",
"Si",
"B"
],
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"density": 2.0207024455462412,
"density_atomic": 0.052700417386183494,
"volume": 151.8014542726822,
"volume_molar": 11.427121565034946,
"formula_full": "Mg6 Si1 B1",
"formula_reduced": "Mg6SiB",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-22596",
"created_at": "2022-09-04T14:35:51.343412Z",
"updated_at": "2022-09-04T14:35:51.343435Z",
"structure_string": "Mn1 Pt1 F6\n1.0\n4.355474 0.008640 3.127624\n1.609236 4.047290 3.127628\n0.012701 0.008630 5.362091\nMn Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pt\n0.928064 0.603732 0.230521 F\n0.603731 0.230521 0.928064 F\n0.769478 0.071936 0.396268 F\n0.396268 0.769479 0.071936 F\n0.071936 0.396268 0.769479 F\n0.230521 0.928064 0.603732 F\n",
"nsites": 8,
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"elements": [
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"Pt",
"F"
],
"chemical_system": "F-Mn-Pt",
"density": 6.415846918161666,
"density_atomic": 0.08491386872490268,
"volume": 94.21311406641682,
"volume_molar": 7.092057929323726,
"formula_full": "Mn1 Pt1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 148
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{
"id": "jvasp-92876",
"created_at": "2022-09-04T14:35:49.161847Z",
"updated_at": "2022-09-04T14:35:49.161871Z",
"structure_string": "Mg6 Cr1 Mo1\n1.0\n6.098911 0.245862 0.000000\n-2.836533 4.913018 0.000000\n0.000000 0.000000 4.836114\nMg Cr Mo\n6 1 1\ndirect\n0.650211 0.324970 0.250000 Mg\n0.650212 0.825242 0.250000 Mg\n0.329247 0.163395 0.749999 Mg\n0.329247 0.665853 0.749999 Mg\n0.874038 0.187020 0.749999 Mg\n0.862721 0.681361 0.749999 Mg\n0.156773 0.328386 0.250000 Cr\n0.147551 0.823775 0.250000 Mo\n",
"nsites": 8,
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"elements": [
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"Cr",
"Mo"
],
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"density": 3.289739296838796,
"density_atomic": 0.053951148525614105,
"volume": 148.28229275233838,
"volume_molar": 11.162210489626368,
"formula_full": "Mg6 Cr1 Mo1",
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"spacegroup": 38
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{
"id": "jvasp-90460",
"created_at": "2022-09-04T14:35:49.278875Z",
"updated_at": "2022-09-04T14:35:49.278895Z",
"structure_string": "Sr1 Hf1 Mg6\n1.0\n6.359079 -1.702624 0.000000\n-4.654055 8.061061 0.000000\n0.000000 0.000000 4.664325\nSr Hf Mg\n1 1 6\ndirect\n0.249983 0.374991 0.250000 Sr\n0.250020 0.875008 0.250000 Hf\n0.750030 0.375035 0.250000 Mg\n0.750030 0.874994 0.250000 Mg\n0.249997 0.103966 0.750001 Mg\n0.249998 0.646033 0.750001 Mg\n0.707950 0.103975 0.750001 Mg\n0.791998 0.646000 0.750001 Mg\n",
"nsites": 8,
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"elements": [
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],
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"volume_molar": 15.21621860124666,
"formula_full": "Sr1 Hf1 Mg6",
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{
"id": "jvasp-92881",
"created_at": "2022-09-04T14:35:56.238530Z",
"updated_at": "2022-09-04T14:35:56.238557Z",
"structure_string": "Mg6 Nb1 Mo1\n1.0\n6.222983 0.298185 0.000000\n-2.853256 4.941983 0.000000\n0.000000 0.000000 4.970856\nMg Nb Mo\n6 1 1\ndirect\n0.650212 0.324919 0.250000 Mg\n0.650212 0.825290 0.250000 Mg\n0.330574 0.162725 0.750001 Mg\n0.330573 0.667848 0.750001 Mg\n0.861897 0.180948 0.750001 Mg\n0.873012 0.686506 0.750001 Mg\n0.151504 0.325751 0.250000 Nb\n0.152011 0.826005 0.250000 Mo\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.5374609827189474,
"density_atomic": 0.050922238320620816,
"volume": 157.10228504940685,
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"formula_full": "Mg6 Nb1 Mo1",
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"formula_anonymous": "ABC6",
"energy_above_hull": 0.96341245,
"spacegroup": 38
},
{
"id": "jvasp-94097",
"created_at": "2022-09-04T14:35:51.000764Z",
"updated_at": "2022-09-04T14:35:51.000781Z",
"structure_string": "Mg6 Ni1 W1\n1.0\n6.136312 -0.166949 0.000000\n-3.212739 5.230727 0.000000\n0.000000 0.000000 4.702060\nMg Ni W\n6 1 1\ndirect\n0.177174 0.846957 0.250000 Mg\n0.653043 0.322826 0.250000 Mg\n0.673971 0.826029 0.250000 Mg\n0.321924 0.666534 0.750000 Mg\n0.833466 0.178076 0.750000 Mg\n0.829717 0.670283 0.750000 Mg\n0.199780 0.300220 0.250000 Ni\n0.310925 0.189075 0.750000 W\n",
"nsites": 8,
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"elements": [
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"Ni",
"W"
],
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"density": 4.345585931620706,
"density_atomic": 0.05390771668790484,
"volume": 148.40175936805988,
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"formula_full": "Mg6 Ni1 W1",
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"formula_anonymous": "ABC6",
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},
{
"id": "jvasp-94204",
"created_at": "2022-09-04T14:36:00.219081Z",
"updated_at": "2022-09-04T14:36:00.219108Z",
"structure_string": "Mg6 Fe1 Bi1\n1.0\n6.406087 -0.043768 0.000000\n-3.240948 5.525949 0.000000\n0.000000 0.000000 4.929089\nMg Fe Bi\n6 1 1\ndirect\n0.161951 0.810253 0.250000 Mg\n0.689747 0.338049 0.250000 Mg\n0.666771 0.833229 0.250000 Mg\n0.327121 0.644643 0.750000 Mg\n0.855358 0.172879 0.750000 Mg\n0.831649 0.668351 0.750000 Mg\n0.135125 0.364875 0.250000 Fe\n0.332278 0.167722 0.750000 Bi\n",
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"elements": [
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],
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"density": 3.92377434889977,
"density_atomic": 0.04603279820056938,
"volume": 173.78913107005187,
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"formula_full": "Mg6 Fe1 Bi1",
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{
"id": "jvasp-93196",
"created_at": "2022-09-04T14:35:55.924898Z",
"updated_at": "2022-09-04T14:35:55.924924Z",
"structure_string": "K1 Hf1 Mg6\n1.0\n6.415524 -1.720716 0.000000\n-4.697946 8.137082 0.000000\n0.000000 0.000000 4.651697\nK Hf Mg\n1 1 6\ndirect\n0.249962 0.374981 0.250000 K\n0.249994 0.874996 0.250000 Hf\n0.750010 0.375014 0.250000 Mg\n0.750009 0.874994 0.250000 Mg\n0.250006 0.100263 0.750000 Mg\n0.250005 0.649743 0.750000 Mg\n0.700727 0.100365 0.750000 Mg\n0.799277 0.649639 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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],
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{
"id": "jvasp-94743",
"created_at": "2022-09-04T14:35:52.898422Z",
"updated_at": "2022-09-04T14:35:52.898447Z",
"structure_string": "Mg6 Al1 Sb1\n1.0\n6.285063 -0.081230 0.000000\n-3.212880 5.564869 0.000000\n0.000000 0.000000 5.157326\nMg Al Sb\n6 1 1\ndirect\n0.668606 0.332507 0.250000 Mg\n0.668606 0.836097 0.250000 Mg\n0.333065 0.176393 0.750001 Mg\n0.333065 0.656675 0.750001 Mg\n0.836829 0.168416 0.750001 Mg\n0.830100 0.665051 0.750001 Mg\n0.163980 0.331991 0.250000 Al\n0.165743 0.832872 0.250000 Sb\n",
"nsites": 8,
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"spacegroup": 38
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{
"id": "jvasp-92200",
"created_at": "2022-09-04T14:35:51.410436Z",
"updated_at": "2022-09-04T14:35:51.410471Z",
"structure_string": "Ce1 Mg6 Cu1\n1.0\n6.890046 -0.405215 0.000000\n-3.795949 5.764347 0.000000\n0.000000 0.000000 4.819581\nCe Mg Cu\n1 6 1\ndirect\n0.297850 0.202151 0.750000 Ce\n0.190738 0.817263 0.250000 Mg\n0.682738 0.309263 0.250000 Mg\n0.697217 0.802785 0.250000 Mg\n0.323914 0.680433 0.750000 Mg\n0.819569 0.176087 0.750000 Mg\n0.853057 0.646946 0.750000 Mg\n0.134923 0.365078 0.250000 Cu\n",
"nsites": 8,
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}