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{
"id": "jvasp-93207",
"created_at": "2022-09-04T14:36:19.956876Z",
"updated_at": "2022-09-04T14:36:19.956885Z",
"structure_string": "Li1 Mg6 C1\n1.0\n6.552425 1.162805 0.000000\n-2.269194 6.255968 0.000000\n0.000000 0.000000 3.457553\nLi Mg C\n1 6 1\ndirect\n0.150510 0.349490 0.250000 Li\n0.213730 0.964166 0.250000 Mg\n0.535834 0.286271 0.250000 Mg\n0.656678 0.843323 0.250000 Mg\n0.362574 0.586278 0.749999 Mg\n0.913723 0.137426 0.749999 Mg\n0.894425 0.605576 0.749999 Mg\n0.272532 0.227468 0.749999 C\n",
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{
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"created_at": "2022-09-04T14:36:11.066769Z",
"updated_at": "2022-09-04T14:36:11.066796Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n6.704745 -1.796482 0.000000\n-4.908172 8.501202 0.000000\n0.000000 0.000000 4.137920\nRb Mg Mo\n1 6 1\ndirect\n0.250091 0.375045 0.250000 Rb\n0.749924 0.374893 0.250000 Mg\n0.749924 0.875032 0.250000 Mg\n0.249955 0.079805 0.750000 Mg\n0.249955 0.670150 0.750000 Mg\n0.659640 0.079821 0.750000 Mg\n0.840426 0.670214 0.750000 Mg\n0.250083 0.875040 0.250000 Mo\n",
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{
"id": "jvasp-93107",
"created_at": "2022-09-04T14:36:19.655848Z",
"updated_at": "2022-09-04T14:36:19.655878Z",
"structure_string": "Sr1 Mg6 Si1\n1.0\n7.455725 0.828512 0.000000\n-3.010350 5.214079 0.000000\n0.000000 0.000000 4.881361\nSr Mg Si\n1 6 1\ndirect\n0.099918 0.799959 0.250000 Sr\n0.625508 0.306221 0.250000 Mg\n0.625508 0.819285 0.250000 Mg\n0.347851 0.176031 0.750000 Mg\n0.347851 0.671821 0.750000 Mg\n0.911637 0.205819 0.750000 Mg\n0.769159 0.634580 0.750000 Mg\n0.272570 0.386285 0.250000 Si\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.1506283504154826,
"density_atomic": 0.03961645483117776,
"volume": 201.93629223239023,
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"formula_full": "Sr1 Mg6 Si1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-90451",
"created_at": "2022-09-04T14:36:15.739350Z",
"updated_at": "2022-09-04T14:36:15.739381Z",
"structure_string": "K1 Mg6 Nb1\n1.0\n6.513631 0.000549 0.000000\n-3.256341 5.641245 0.000000\n0.000000 0.000000 5.107034\nK Mg Nb\n1 6 1\ndirect\n0.083335 0.416664 0.250000 K\n0.108133 0.929077 0.250000 Mg\n0.570922 0.391867 0.250000 Mg\n0.570995 0.929004 0.250000 Mg\n0.432519 0.591309 0.749999 Mg\n0.908690 0.067481 0.749999 Mg\n0.908722 0.591277 0.749999 Mg\n0.416682 0.083318 0.749999 Nb\n",
"nsites": 8,
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"elements": [
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"Mg",
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],
"chemical_system": "K-Mg-Nb",
"density": 2.458371770468137,
"density_atomic": 0.04262869083812203,
"volume": 187.66703463587842,
"volume_molar": 14.126966232363191,
"formula_full": "K1 Mg6 Nb1",
"formula_reduced": "KMg6Nb",
"formula_anonymous": "ABC6",
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"spacegroup": 187
},
{
"id": "jvasp-93174",
"created_at": "2022-09-04T14:36:15.759834Z",
"updated_at": "2022-09-04T14:36:15.759861Z",
"structure_string": "Li1 Mg6 Cr1\n1.0\n6.225947 -0.065091 0.000000\n-3.169344 5.489464 0.000000\n0.000000 0.000000 4.986008\nLi Mg Cr\n1 6 1\ndirect\n0.170877 0.335438 0.250000 Li\n0.668372 0.335024 0.250000 Mg\n0.668372 0.833346 0.250000 Mg\n0.323530 0.157652 0.750000 Mg\n0.323530 0.665878 0.750000 Mg\n0.835274 0.167637 0.750000 Mg\n0.840200 0.670100 0.750000 Mg\n0.169846 0.834922 0.250000 Cr\n",
"nsites": 8,
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"elements": [
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"Mg",
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],
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"density": 2.0074758304661047,
"density_atomic": 0.04723142351497906,
"volume": 169.37876110091972,
"volume_molar": 12.75028426380189,
"formula_full": "Li1 Mg6 Cr1",
"formula_reduced": "LiMg6Cr",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-3789",
"created_at": "2022-09-04T14:36:10.580887Z",
"updated_at": "2022-09-04T14:36:10.580917Z",
"structure_string": "Ca1 Ti1 F6\n1.0\n5.081383 0.000643 2.934785\n1.694399 4.790559 2.934785\n0.000908 0.000643 5.867999\nCa Ti F\n1 1 6\ndirect\n0.500000 0.500000 0.499999 Ca\n0.000000 0.000000 0.000000 Ti\n0.772454 0.772454 0.227585 F\n0.772454 0.227585 0.772454 F\n0.227546 0.772414 0.227545 F\n0.227546 0.227545 0.772414 F\n0.772414 0.227545 0.227546 F\n0.227586 0.772454 0.772453 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.347908280870417,
"density_atomic": 0.056015667661961324,
"volume": 142.81718551098476,
"volume_molar": 10.750814926177284,
"formula_full": "Ca1 Ti1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-94129",
"created_at": "2022-09-04T14:36:13.458508Z",
"updated_at": "2022-09-04T14:36:13.458538Z",
"structure_string": "Mg6 Co1 W1\n1.0\n6.048810 0.218248 0.000000\n-2.835397 4.911050 0.000000\n0.000000 0.000000 4.760156\nMg Co W\n6 1 1\ndirect\n0.648467 0.324753 0.250000 Mg\n0.648467 0.823714 0.250000 Mg\n0.331944 0.162539 0.750001 Mg\n0.331943 0.669406 0.750001 Mg\n0.878875 0.189439 0.750001 Mg\n0.856070 0.678036 0.750001 Mg\n0.159205 0.329602 0.250000 Co\n0.145027 0.822513 0.250000 W\n",
"nsites": 8,
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"elements": [
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"Co",
"W"
],
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"density": 4.470292403261158,
"density_atomic": 0.05542050183113005,
"volume": 144.35091230997025,
"volume_molar": 10.86626890956322,
"formula_full": "Mg6 Co1 W1",
"formula_reduced": "Mg6CoW",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-92848",
"created_at": "2022-09-04T14:36:20.975538Z",
"updated_at": "2022-09-04T14:36:20.975553Z",
"structure_string": "Ba1 Mg6 Bi1\n1.0\n7.747811 -0.625787 0.000000\n-4.415853 6.396909 0.000000\n0.000000 0.000000 4.999104\nBa Mg Bi\n1 6 1\ndirect\n0.204508 0.295492 0.250000 Ba\n0.158555 0.782370 0.250000 Mg\n0.717630 0.341445 0.250000 Mg\n0.627167 0.872833 0.250000 Mg\n0.306561 0.674484 0.749999 Mg\n0.825516 0.193439 0.749999 Mg\n0.778676 0.721323 0.749999 Mg\n0.381387 0.118613 0.749999 Bi\n",
"nsites": 8,
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"elements": [
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"Bi"
],
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"density": 3.4930909374677688,
"density_atomic": 0.03419514195861695,
"volume": 233.95136097641065,
"volume_molar": 17.61110033491895,
"formula_full": "Ba1 Mg6 Bi1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-92847",
"created_at": "2022-09-04T14:36:15.823154Z",
"updated_at": "2022-09-04T14:36:15.823178Z",
"structure_string": "Ba1 Mg6 Cr1\n1.0\n7.648166 0.813731 0.000000\n-3.119370 5.402907 0.000000\n0.000000 0.000000 5.031491\nBa Mg Cr\n1 6 1\ndirect\n0.085588 0.292794 0.250000 Ba\n0.621783 0.322449 0.250000 Mg\n0.621783 0.799332 0.250000 Mg\n0.356354 0.174247 0.750000 Mg\n0.356354 0.682108 0.750000 Mg\n0.740576 0.120288 0.750000 Mg\n0.937765 0.718882 0.750000 Mg\n0.279801 0.889901 0.250000 Cr\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.03625084607248138,
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"formula_full": "Ba1 Mg6 Cr1",
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"formula_anonymous": "ABC6",
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},
{
"id": "jvasp-94237",
"created_at": "2022-09-04T14:36:13.465107Z",
"updated_at": "2022-09-04T14:36:13.465135Z",
"structure_string": "Mg6 Cr1 Fe1\n1.0\n6.057790 0.033571 0.000000\n-2.999823 5.262986 0.000000\n0.000000 0.000000 4.846071\nMg Cr Fe\n6 1 1\ndirect\n0.167245 0.851830 0.250000 Mg\n0.648170 0.332756 0.250000 Mg\n0.662316 0.837685 0.250000 Mg\n0.326779 0.642643 0.750000 Mg\n0.857357 0.173222 0.750000 Mg\n0.835824 0.664176 0.750000 Mg\n0.332484 0.167516 0.750000 Cr\n0.169826 0.330175 0.250000 Fe\n",
"nsites": 8,
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],
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"density": 2.717779560632228,
"density_atomic": 0.05161597383205029,
"volume": 154.9907791342009,
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"formula_full": "Mg6 Cr1 Fe1",
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},
{
"id": "jvasp-91840",
"created_at": "2022-09-04T14:36:17.300587Z",
"updated_at": "2022-09-04T14:36:17.300626Z",
"structure_string": "Cu1 Sn1 F6\n1.0\n4.536021 0.046335 3.157909\n1.673960 4.216099 3.157910\n0.067507 0.046335 5.526601\nCu Sn F\n1 1 6\ndirect\n0.500000 0.500001 0.499999 Cu\n0.000000 0.000000 0.000000 Sn\n0.249904 0.898489 0.603814 F\n0.898488 0.603816 0.249903 F\n0.396185 0.750097 0.101512 F\n0.101512 0.396187 0.750096 F\n0.750096 0.101513 0.396185 F\n0.603814 0.249905 0.898487 F\n",
"nsites": 8,
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"volume": 103.95609509340238,
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"formula_full": "Cu1 Sn1 F6",
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{
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"created_at": "2022-09-04T14:36:20.357431Z",
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"structure_string": "Na1 Mg6 Nb1\n1.0\n6.065311 -1.624879 0.000000\n-4.439842 7.690032 0.000000\n0.000000 0.000000 4.502626\nNa Mg Nb\n1 6 1\ndirect\n0.250198 0.375099 0.250000 Na\n0.750017 0.374936 0.250000 Mg\n0.750017 0.875079 0.250000 Mg\n0.249950 0.108052 0.750001 Mg\n0.249950 0.641899 0.750001 Mg\n0.715934 0.107968 0.750001 Mg\n0.784024 0.642012 0.750001 Mg\n0.249910 0.874955 0.250000 Nb\n",
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