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{
"id": "jvasp-96152",
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"structure_string": "Na4 Cr4 F24\n1.0\n5.892071 -0.000000 0.000000\n0.000000 7.600092 0.000000\n0.000000 0.000000 9.442375\nNa Cr F\n4 4 24\ndirect\n0.250000 0.169241 0.502685 Na\n0.750000 0.669241 0.997314 Na\n0.750000 0.830759 0.497314 Na\n0.250000 0.330759 0.002686 Na\n0.750000 0.115514 0.769840 Cr\n0.750000 0.384486 0.269840 Cr\n0.250000 0.615514 0.730159 Cr\n0.250000 0.884486 0.230159 Cr\n0.532533 0.169531 0.893536 F\n0.538058 0.448564 0.139360 F\n0.538058 0.051436 0.639360 F\n0.250000 0.670948 0.299788 F\n0.967467 0.169531 0.893536 F\n0.461942 0.948564 0.360640 F\n0.032533 0.669531 0.606463 F\n0.961942 0.448564 0.139360 F\n0.750000 0.329052 0.700212 F\n0.467467 0.669531 0.606463 F\n0.250000 0.392010 0.669227 F\n0.750000 0.892010 0.830773 F\n0.532533 0.330469 0.393536 F\n0.750000 0.607990 0.330773 F\n0.250000 0.107990 0.169227 F\n0.032533 0.830469 0.106463 F\n0.961942 0.051436 0.639360 F\n0.250000 0.829052 0.799787 F\n0.467467 0.830469 0.106463 F\n0.038058 0.551436 0.860640 F\n0.750000 0.170948 0.200212 F\n0.038058 0.948564 0.360640 F\n0.461942 0.551436 0.860640 F\n0.967467 0.330469 0.393536 F\n",
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{
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"structure_string": "Mg6 V1 Mo1\n1.0\n6.167307 0.204072 0.000000\n-2.906922 5.034935 0.000000\n0.000000 0.000000 4.906350\nMg V Mo\n6 1 1\ndirect\n0.653247 0.326744 0.250000 Mg\n0.653248 0.826503 0.250000 Mg\n0.329875 0.159863 0.750000 Mg\n0.329876 0.670014 0.750000 Mg\n0.862168 0.181084 0.750000 Mg\n0.863229 0.681615 0.750000 Mg\n0.157229 0.328614 0.250000 V\n0.151134 0.825567 0.250000 Mo\n",
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"elements": [
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"formula_full": "Mg6 V1 Mo1",
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"spacegroup": 38
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{
"id": "jvasp-93057",
"created_at": "2022-09-04T14:35:57.933780Z",
"updated_at": "2022-09-04T14:35:57.933812Z",
"structure_string": "Na1 Hf1 Mg6\n1.0\n6.461070 -0.000428 0.000000\n-3.230905 5.595236 0.000000\n0.000000 0.000000 5.108769\nNa Hf Mg\n1 1 6\ndirect\n0.083305 0.416695 0.250000 Na\n0.416680 0.083320 0.750000 Hf\n0.093532 0.921821 0.250000 Mg\n0.578180 0.406469 0.250000 Mg\n0.578202 0.921800 0.250000 Mg\n0.424812 0.587377 0.750000 Mg\n0.912623 0.075188 0.750000 Mg\n0.912670 0.587331 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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"volume": 184.6811238867199,
"volume_molar": 13.902196547010318,
"formula_full": "Na1 Hf1 Mg6",
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"spacegroup": 187
},
{
"id": "jvasp-90453",
"created_at": "2022-09-04T14:36:20.076330Z",
"updated_at": "2022-09-04T14:36:20.076351Z",
"structure_string": "Mg6 Nb1 C1\n1.0\n6.130634 0.964036 0.000000\n-2.230438 5.791302 0.000000\n0.000000 0.000000 4.418279\nMg Nb C\n6 1 1\ndirect\n0.209427 0.902032 0.250000 Mg\n0.597967 0.290573 0.250000 Mg\n0.701216 0.798783 0.250000 Mg\n0.424252 0.614651 0.750000 Mg\n0.885349 0.075749 0.750000 Mg\n0.913612 0.586388 0.750000 Mg\n0.128367 0.371633 0.250000 Nb\n0.139808 0.360192 0.750000 C\n",
"nsites": 8,
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"volume": 166.36842006731368,
"volume_molar": 12.523675545802146,
"formula_full": "Mg6 Nb1 C1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"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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],
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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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{
"id": "jvasp-91897",
"created_at": "2022-09-04T14:36:19.728857Z",
"updated_at": "2022-09-04T14:36:19.728876Z",
"structure_string": "Sr1 Mg6 Nb1\n1.0\n6.318287 -1.693638 0.000000\n-4.625878 8.012255 0.000000\n0.000000 0.000000 4.522789\nSr Mg Nb\n1 6 1\ndirect\n0.249984 0.374991 0.250000 Sr\n0.750005 0.375021 0.250000 Mg\n0.750005 0.874981 0.250000 Mg\n0.250015 0.097612 0.750000 Mg\n0.250014 0.652402 0.750000 Mg\n0.695091 0.097546 0.750000 Mg\n0.804866 0.652432 0.750000 Mg\n0.250022 0.875010 0.250000 Nb\n",
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"elements": [
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"Mg",
"Nb"
],
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"density": 2.8002775430113163,
"density_atomic": 0.041338037974091565,
"volume": 193.52635954841313,
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"formula_full": "Sr1 Mg6 Nb1",
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"formula_anonymous": "ABC6",
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"spacegroup": 123
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{
"id": "jvasp-93177",
"created_at": "2022-09-04T14:36:19.741391Z",
"updated_at": "2022-09-04T14:36:19.741416Z",
"structure_string": "K1 Mg6 Bi1\n1.0\n7.534954 -0.571037 0.000000\n-4.262009 6.239942 0.000000\n0.000000 0.000000 5.063686\nK Mg Bi\n1 6 1\ndirect\n0.203209 0.296791 0.250000 K\n0.160079 0.792156 0.250000 Mg\n0.707843 0.339920 0.250000 Mg\n0.631169 0.868829 0.250000 Mg\n0.312145 0.676719 0.750001 Mg\n0.823280 0.187854 0.750001 Mg\n0.788166 0.711832 0.750001 Mg\n0.374108 0.125892 0.750001 Bi\n",
"nsites": 8,
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"elements": [
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"density": 2.8973418472671693,
"density_atomic": 0.035436029597947026,
"volume": 225.75892645894723,
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"formula_full": "K1 Mg6 Bi1",
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"spacegroup": 38
},
{
"id": "jvasp-108056",
"created_at": "2022-09-04T14:36:12.045378Z",
"updated_at": "2022-09-04T14:36:12.045405Z",
"structure_string": "Tl1 In1 F6\n1.0\n4.807522 0.158587 3.418798\n1.848995 4.440568 3.418798\n0.229528 0.158587 5.894724\nTl In F\n1 1 6\ndirect\n0.499999 0.500001 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.590141 0.922770 0.243235 F\n0.243234 0.590143 0.922768 F\n0.922768 0.243236 0.590142 F\n0.756764 0.409859 0.077232 F\n0.077230 0.756766 0.409858 F\n0.409857 0.077232 0.756765 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.037261938680714,
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"volume": 119.14867706011914,
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"spacegroup": 148
},
{
"id": "jvasp-92923",
"created_at": "2022-09-04T14:35:58.747117Z",
"updated_at": "2022-09-04T14:35:58.747153Z",
"structure_string": "Mg6 Cd1 B1\n1.0\n6.751773 -0.410059 0.000000\n-3.731008 5.642178 0.000000\n0.000000 0.000000 4.541465\nMg Cd B\n6 1 1\ndirect\n0.170637 0.877919 0.250000 Mg\n0.622081 0.329363 0.250000 Mg\n0.671378 0.828622 0.250000 Mg\n0.318804 0.680910 0.750001 Mg\n0.819090 0.181196 0.750001 Mg\n0.825436 0.674564 0.750001 Mg\n0.158615 0.341385 0.250000 Cd\n0.413958 0.086042 0.750001 B\n",
"nsites": 8,
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"density": 2.6904596605594246,
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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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"density_atomic": 0.053031270693241345,
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"formula_full": "Li1 Mg6 C1",
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"spacegroup": 38
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{
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"created_at": "2022-09-04T14:35:49.815393Z",
"updated_at": "2022-09-04T14:35:49.815424Z",
"structure_string": "Sr1 Mg6 Mo1\n1.0\n6.387561 -1.711150 0.000000\n-4.675680 8.098516 0.000000\n0.000000 0.000000 4.268987\nSr Mg Mo\n1 6 1\ndirect\n0.249928 0.374964 0.250000 Sr\n0.750085 0.375111 0.250000 Mg\n0.750085 0.874974 0.250000 Mg\n0.250019 0.091492 0.750001 Mg\n0.250020 0.658529 0.750001 Mg\n0.682885 0.091444 0.750001 Mg\n0.817049 0.658524 0.750001 Mg\n0.249928 0.874965 0.250000 Mo\n",
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{
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"created_at": "2022-09-04T14:36:19.717960Z",
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"structure_string": "Mg6 Cr1 Cu1\n1.0\n6.114006 -0.013840 0.000000\n-3.068990 5.315645 0.000000\n0.000000 0.000000 4.850946\nMg Cr Cu\n6 1 1\ndirect\n0.665446 0.334694 0.250000 Mg\n0.665446 0.830751 0.250000 Mg\n0.324317 0.163732 0.750001 Mg\n0.324316 0.660585 0.750001 Mg\n0.845907 0.172954 0.750001 Mg\n0.842594 0.671297 0.750001 Mg\n0.164826 0.832411 0.250000 Cr\n0.167148 0.333574 0.250000 Cu\n",
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