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{
"id": "jvasp-92860",
"created_at": "2022-09-04T14:36:02.273789Z",
"updated_at": "2022-09-04T14:36:02.273813Z",
"structure_string": "Mg6 Nb1 Bi1\n1.0\n6.284085 0.109079 0.000000\n-3.047578 5.496714 0.000000\n0.000000 0.000000 5.069760\nMg Nb Bi\n6 1 1\ndirect\n0.155681 0.819013 0.250000 Mg\n0.680987 0.344319 0.250000 Mg\n0.662516 0.837483 0.250000 Mg\n0.330597 0.655814 0.750000 Mg\n0.844186 0.169403 0.750000 Mg\n0.834282 0.665718 0.750000 Mg\n0.159945 0.340055 0.250000 Nb\n0.331807 0.168193 0.750000 Bi\n",
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{
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"created_at": "2022-09-04T14:36:01.822557Z",
"updated_at": "2022-09-04T14:36:01.822590Z",
"structure_string": "Li1 Mg6 Nb1\n1.0\n6.241397 -0.000144 0.000000\n-3.120823 5.405136 0.000000\n0.000000 0.000000 4.945842\nLi Mg Nb\n1 6 1\ndirect\n0.083232 0.416769 0.250000 Li\n0.098176 0.924121 0.250000 Mg\n0.575881 0.401826 0.250000 Mg\n0.575957 0.924046 0.250000 Mg\n0.415756 0.582840 0.750000 Mg\n0.917162 0.084245 0.750000 Mg\n0.917127 0.582876 0.750000 Mg\n0.416717 0.083284 0.750000 Nb\n",
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"elements": [
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"spacegroup": 187
},
{
"id": "jvasp-94772",
"created_at": "2022-09-04T14:36:01.772100Z",
"updated_at": "2022-09-04T14:36:01.772109Z",
"structure_string": "Rb1 Mg6 Al1\n1.0\n6.752651 0.739351 0.000000\n-2.736029 6.217642 0.000000\n0.000000 0.000000 4.980182\nRb Mg Al\n1 6 1\ndirect\n0.382842 0.117158 0.750000 Rb\n0.098937 0.784510 0.250000 Mg\n0.715489 0.401063 0.250000 Mg\n0.637949 0.862050 0.250000 Mg\n0.298734 0.594629 0.750000 Mg\n0.905371 0.201266 0.750000 Mg\n0.808928 0.691072 0.750000 Mg\n0.151748 0.348251 0.250000 Al\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.9568496271494948,
"density_atomic": 0.03650132904566829,
"volume": 219.17010172399137,
"volume_molar": 16.498415037067435,
"formula_full": "Rb1 Mg6 Al1",
"formula_reduced": "RbMg6Al",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-93199",
"created_at": "2022-09-04T14:36:00.830951Z",
"updated_at": "2022-09-04T14:36:00.830977Z",
"structure_string": "Li1 Mg6 Nb1\n1.0\n5.908543 -1.576690 0.000000\n-4.319725 7.481983 0.000000\n0.000000 0.000000 4.460147\nLi Mg Nb\n1 6 1\ndirect\n0.249968 0.374984 0.250000 Li\n0.750002 0.375003 0.250000 Mg\n0.750003 0.874998 0.250000 Mg\n0.250007 0.116649 0.750001 Mg\n0.250007 0.633359 0.750001 Mg\n0.731748 0.115874 0.750001 Mg\n0.768263 0.634132 0.750001 Mg\n0.250002 0.874999 0.250000 Nb\n",
"nsites": 8,
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"elements": [
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"Mg",
"Nb"
],
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"density": 2.4458579088813837,
"density_atomic": 0.0479630663965338,
"volume": 166.7950070969221,
"volume_molar": 12.555787635035797,
"formula_full": "Li1 Mg6 Nb1",
"formula_reduced": "LiMg6Nb",
"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-94745",
"created_at": "2022-09-04T14:36:06.342049Z",
"updated_at": "2022-09-04T14:36:06.342070Z",
"structure_string": "Ca1 Mg6 Mn1\n1.0\n6.567028 -0.065638 0.000000\n-3.340357 5.654393 0.000000\n0.000000 0.000000 5.060394\nCa Mg Mn\n1 6 1\ndirect\n0.176786 0.323214 0.250000 Ca\n0.177903 0.840501 0.250000 Mg\n0.659498 0.322096 0.250000 Mg\n0.662868 0.837130 0.250000 Mg\n0.330612 0.682386 0.749999 Mg\n0.817613 0.169388 0.749999 Mg\n0.828384 0.671615 0.749999 Mg\n0.346333 0.153667 0.749999 Mn\n",
"nsites": 8,
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"elements": [
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"Mn"
],
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"density": 2.1410232287233946,
"density_atomic": 0.042827502550877056,
"volume": 186.79585601556795,
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"formula_full": "Ca1 Mg6 Mn1",
"formula_reduced": "CaMg6Mn",
"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "jvasp-92925",
"created_at": "2022-09-04T14:36:01.715972Z",
"updated_at": "2022-09-04T14:36:01.716003Z",
"structure_string": "Mg6 Cd1 Ga1\n1.0\n6.218129 -0.019742 0.000000\n-3.126161 5.375187 0.000000\n0.000000 0.000000 5.160181\nMg Cd Ga\n6 1 1\ndirect\n0.163709 0.846749 0.250000 Mg\n0.653252 0.336292 0.250000 Mg\n0.664257 0.835744 0.250000 Mg\n0.338139 0.657423 0.750000 Mg\n0.842577 0.161862 0.750000 Mg\n0.836140 0.663861 0.750000 Mg\n0.154029 0.345972 0.250000 Cd\n0.347900 0.152100 0.750000 Ga\n",
"nsites": 8,
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"elements": [
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"Ga"
],
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"density": 3.163440695729609,
"density_atomic": 0.04647018614769804,
"volume": 172.15338829444931,
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"formula_full": "Mg6 Cd1 Ga1",
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"spacegroup": 38
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{
"id": "jvasp-94106",
"created_at": "2022-09-04T14:36:10.585291Z",
"updated_at": "2022-09-04T14:36:10.585324Z",
"structure_string": "Mg6 Ti1 Ni1\n1.0\n6.248836 -0.142753 0.000000\n-3.248046 5.340274 0.000000\n0.000000 0.000000 4.737939\nMg Ti Ni\n6 1 1\ndirect\n0.175454 0.844163 0.250000 Mg\n0.655836 0.324545 0.250000 Mg\n0.672451 0.827549 0.250000 Mg\n0.319758 0.663778 0.750000 Mg\n0.836223 0.180241 0.750000 Mg\n0.832990 0.667010 0.750000 Mg\n0.308668 0.191332 0.750000 Ti\n0.198620 0.301380 0.250000 Ni\n",
"nsites": 8,
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"elements": [
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"Ti",
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],
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"density": 2.688106318884848,
"density_atomic": 0.05131147503475341,
"volume": 155.91054427068363,
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"formula_full": "Mg6 Ti1 Ni1",
"formula_reduced": "Mg6TiNi",
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"spacegroup": 38
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{
"id": "jvasp-94235",
"created_at": "2022-09-04T14:36:06.184906Z",
"updated_at": "2022-09-04T14:36:06.184917Z",
"structure_string": "Mg6 V1 Fe1\n1.0\n6.120377 0.161971 0.000000\n-2.919917 5.057443 0.000000\n0.000000 0.000000 4.793286\nMg V Fe\n6 1 1\ndirect\n0.653503 0.327315 0.250000 Mg\n0.653502 0.826185 0.250000 Mg\n0.327864 0.163577 0.750001 Mg\n0.327864 0.664286 0.750001 Mg\n0.868646 0.184323 0.750001 Mg\n0.855183 0.677592 0.750001 Mg\n0.152113 0.826056 0.250000 V\n0.161323 0.330660 0.250000 Fe\n",
"nsites": 8,
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"elements": [
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"V",
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],
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"density": 2.7847283662225326,
"density_atomic": 0.05310825288309287,
"volume": 150.6357216760715,
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"formula_full": "Mg6 V1 Fe1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-94138",
"created_at": "2022-09-04T14:36:06.193524Z",
"updated_at": "2022-09-04T14:36:06.193558Z",
"structure_string": "Na1 Mg6 Co1\n1.0\n6.369643 -0.066719 0.000000\n-3.242602 5.482912 0.000000\n0.000000 0.000000 4.923416\nNa Mg Co\n1 6 1\ndirect\n0.326172 0.173828 0.750001 Na\n0.170412 0.815386 0.250000 Mg\n0.684614 0.329588 0.250000 Mg\n0.670349 0.829651 0.250000 Mg\n0.324694 0.642272 0.750001 Mg\n0.857728 0.175306 0.750001 Mg\n0.835902 0.664098 0.750001 Mg\n0.130130 0.369870 0.250000 Co\n",
"nsites": 8,
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],
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-92926",
"created_at": "2022-09-04T14:36:06.121442Z",
"updated_at": "2022-09-04T14:36:06.121475Z",
"structure_string": "Mg6 B1 W1\n1.0\n6.414568 -0.310546 0.000000\n-3.476224 5.399905 0.000000\n0.000000 0.000000 4.529992\nMg B W\n6 1 1\ndirect\n0.182677 0.830499 0.250000 Mg\n0.669500 0.317322 0.250000 Mg\n0.672690 0.827309 0.250000 Mg\n0.326511 0.645767 0.750000 Mg\n0.854232 0.173488 0.750000 Mg\n0.823733 0.676265 0.750000 Mg\n0.258140 0.241860 0.750000 B\n0.212516 0.287484 0.250000 W\n",
"nsites": 8,
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],
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"density_atomic": 0.052624698249964755,
"volume": 152.01987405230125,
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},
{
"id": "jvasp-94759",
"created_at": "2022-09-04T14:36:06.083094Z",
"updated_at": "2022-09-04T14:36:06.083116Z",
"structure_string": "Sr1 Mg6 Al1\n1.0\n6.520767 0.813220 0.000000\n-2.556114 6.053757 0.000000\n0.000000 0.000000 4.904290\nSr Mg Al\n1 6 1\ndirect\n0.384576 0.115425 0.750000 Sr\n0.101375 0.799831 0.250000 Mg\n0.700170 0.398626 0.250000 Mg\n0.626062 0.873939 0.250000 Mg\n0.295069 0.593376 0.750000 Mg\n0.906624 0.204931 0.750000 Mg\n0.809284 0.690717 0.750000 Mg\n0.176843 0.323157 0.250000 Al\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.1220497293853313,
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"volume": 203.7919931995705,
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"formula_full": "Sr1 Mg6 Al1",
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{
"id": "jvasp-94208",
"created_at": "2022-09-04T14:36:06.034443Z",
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"structure_string": "Mg6 Fe1 Sb1\n1.0\n6.184117 -0.059293 0.000000\n-3.143408 5.444540 0.000000\n0.000000 0.000000 4.960162\nMg Fe Sb\n6 1 1\ndirect\n0.670407 0.331955 0.250000 Mg\n0.670407 0.838450 0.250000 Mg\n0.327385 0.180523 0.750000 Mg\n0.327385 0.646862 0.750000 Mg\n0.845028 0.172514 0.750000 Mg\n0.823089 0.661546 0.750000 Mg\n0.170813 0.335406 0.250000 Fe\n0.165491 0.832745 0.250000 Sb\n",
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}