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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",
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{
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"created_at": "2022-09-04T14:36:10.040882Z",
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"structure_string": "K1 Mg6 V1\n1.0\n6.534310 0.000333 0.000000\n-3.266868 5.659044 0.000000\n0.000000 0.000000 5.233848\nK Mg V\n1 6 1\ndirect\n0.416681 0.083319 0.750000 K\n0.066454 0.908211 0.250000 Mg\n0.591788 0.433544 0.250000 Mg\n0.591805 0.908193 0.250000 Mg\n0.398564 0.574276 0.750000 Mg\n0.925723 0.101435 0.750000 Mg\n0.925659 0.574340 0.750000 Mg\n0.083322 0.416677 0.250000 V\n",
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{
"id": "jvasp-3447",
"created_at": "2022-09-04T14:36:22.036837Z",
"updated_at": "2022-09-04T14:36:22.036860Z",
"structure_string": "Pt1 Pb1 F6\n1.0\n4.812049 -0.000047 -0.664007\n-0.761917 4.751348 -0.664007\n-0.000040 -0.000047 4.857646\nPt Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pb\n0.705575 0.705575 0.062621 F\n0.705575 0.062621 0.705575 F\n0.294424 0.937378 0.294424 F\n0.294424 0.294424 0.937378 F\n0.937378 0.294424 0.294424 F\n0.062621 0.705575 0.705575 F\n",
"nsites": 8,
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"elements": [
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"chemical_system": "F-Pb-Pt",
"density": 7.718960424908252,
"density_atomic": 0.07203094243989382,
"volume": 111.0633809445933,
"volume_molar": 8.360491416623033,
"formula_full": "Pt1 Pb1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 166
},
{
"id": "jvasp-92254",
"created_at": "2022-09-04T14:36:11.414632Z",
"updated_at": "2022-09-04T14:36:11.414658Z",
"structure_string": "Li1 V1 F6\n1.0\n5.067894 -0.267499 -1.399697\n2.200166 4.183188 -1.461538\n-1.083594 -0.641242 4.771042\nLi V F\n1 1 6\ndirect\n0.520402 0.520401 0.526093 Li\n0.020408 0.020390 0.026090 V\n0.253879 0.255259 0.381970 F\n0.255469 0.664600 0.140347 F\n0.256987 0.908896 0.791470 F\n0.783839 0.131932 0.260736 F\n0.785336 0.376152 0.911800 F\n0.786935 0.785505 0.670233 F\n",
"nsites": 8,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.0229820253578845,
"density_atomic": 0.0847362032957023,
"volume": 94.41064962614095,
"volume_molar": 7.106927766145778,
"formula_full": "Li1 V1 F6",
"formula_reduced": "LiVF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"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,
"nelements": 3,
"elements": [
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"Mg",
"Cr"
],
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"density": 2.521857242883576,
"density_atomic": 0.03625084607248138,
"volume": 220.6845044114138,
"volume_molar": 16.612414363954684,
"formula_full": "Ba1 Mg6 Cr1",
"formula_reduced": "BaMg6Cr",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-22594",
"created_at": "2022-09-04T14:36:11.415483Z",
"updated_at": "2022-09-04T14:36:11.415500Z",
"structure_string": "Ca1 Cr1 F6\n1.0\n4.681477 0.109280 3.171607\n1.739228 4.347788 3.171608\n0.157425 0.109279 5.652481\nCa Cr F\n1 1 6\ndirect\n0.500001 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Cr\n0.365300 0.072695 0.784760 F\n0.072695 0.784761 0.365298 F\n0.215241 0.634702 0.927305 F\n0.927307 0.215240 0.634701 F\n0.634702 0.927306 0.215239 F\n0.784761 0.365299 0.072695 F\n",
"nsites": 8,
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"elements": [
"Ca",
"Cr",
"F"
],
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"density": 3.087117768559962,
"density_atomic": 0.07217567710759927,
"volume": 110.84066434283152,
"volume_molar": 8.343726032555553,
"formula_full": "Ca1 Cr1 F6",
"formula_reduced": "CaCrF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
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{
"id": "jvasp-94112",
"created_at": "2022-09-04T14:36:19.745946Z",
"updated_at": "2022-09-04T14:36:19.745966Z",
"structure_string": "Mg6 Ni1 Bi1\n1.0\n6.723178 -0.282922 0.000000\n-3.606606 5.680982 0.000000\n0.000000 0.000000 4.759017\nMg Ni Bi\n6 1 1\ndirect\n0.171516 0.806059 0.250000 Mg\n0.693941 0.328484 0.250000 Mg\n0.671010 0.828989 0.250000 Mg\n0.328748 0.634382 0.750001 Mg\n0.865618 0.171252 0.750001 Mg\n0.828076 0.671924 0.750001 Mg\n0.106168 0.393831 0.250000 Ni\n0.334923 0.165077 0.750001 Bi\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ni",
"Bi"
],
"chemical_system": "Bi-Mg-Ni",
"density": 3.881267973046313,
"density_atomic": 0.04522046388747515,
"volume": 176.91105557667188,
"volume_molar": 13.317290983536264,
"formula_full": "Mg6 Ni1 Bi1",
"formula_reduced": "Mg6NiBi",
"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "jvasp-93206",
"created_at": "2022-09-04T14:36:17.259411Z",
"updated_at": "2022-09-04T14:36:17.259437Z",
"structure_string": "Mg6 Ti1 Sb1\n1.0\n6.257049 0.074857 0.000000\n-3.063696 5.456191 0.000000\n0.000000 0.000000 5.069607\nMg Ti Sb\n6 1 1\ndirect\n0.162213 0.820657 0.250000 Mg\n0.679343 0.337787 0.250000 Mg\n0.664976 0.835024 0.250000 Mg\n0.330486 0.663471 0.750001 Mg\n0.836529 0.169514 0.750001 Mg\n0.831232 0.668768 0.750001 Mg\n0.170842 0.329158 0.250000 Ti\n0.324378 0.175622 0.750001 Sb\n",
"nsites": 8,
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"elements": [
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"Sb"
],
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"density": 3.0064096598118035,
"density_atomic": 0.04591439634528219,
"volume": 174.23729019192515,
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"formula_full": "Mg6 Ti1 Sb1",
"formula_reduced": "Mg6TiSb",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"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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"density": 2.0074758304661047,
"density_atomic": 0.04723142351497906,
"volume": 169.37876110091972,
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"formula_full": "Li1 Mg6 Cr1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-94109",
"created_at": "2022-09-04T14:36:15.377880Z",
"updated_at": "2022-09-04T14:36:15.377900Z",
"structure_string": "Mg6 Ni1 Sn1\n1.0\n6.380955 -0.127725 0.000000\n-3.301089 5.462205 0.000000\n0.000000 0.000000 4.807747\nMg Ni Sn\n6 1 1\ndirect\n0.169336 0.817077 0.250000 Mg\n0.682924 0.330666 0.250000 Mg\n0.670438 0.829563 0.250000 Mg\n0.329404 0.639905 0.750000 Mg\n0.860096 0.170597 0.750000 Mg\n0.832673 0.667329 0.750000 Mg\n0.121937 0.378064 0.250000 Ni\n0.333192 0.166809 0.750000 Sn\n",
"nsites": 8,
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],
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"density": 3.2423191596118466,
"density_atomic": 0.048325952391739514,
"volume": 165.54252123476954,
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"formula_full": "Mg6 Ni1 Sn1",
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},
{
"id": "jvasp-94727",
"created_at": "2022-09-04T14:36:19.552153Z",
"updated_at": "2022-09-04T14:36:19.552176Z",
"structure_string": "Ca1 Mg6 C1\n1.0\n10.003841 2.496855 0.000000\n-2.839580 4.918297 0.000000\n0.000000 0.000000 3.476441\nCa Mg C\n1 6 1\ndirect\n0.076301 0.288150 0.250000 Ca\n0.577785 0.284353 0.250000 Mg\n0.577785 0.793432 0.250000 Mg\n0.334986 0.149304 0.750000 Mg\n0.334986 0.685685 0.750000 Mg\n0.795891 0.147947 0.750000 Mg\n0.906474 0.703238 0.750000 Mg\n0.395793 0.947898 0.250000 C\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.679404472200331,
"density_atomic": 0.04087985674141533,
"volume": 195.6954020314658,
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"formula_full": "Ca1 Mg6 C1",
"formula_reduced": "CaMg6C",
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{
"id": "jvasp-94760",
"created_at": "2022-09-04T14:36:09.871320Z",
"updated_at": "2022-09-04T14:36:09.871340Z",
"structure_string": "Rb1 Ca1 Mg6\n1.0\n6.987372 0.211007 0.000000\n-3.310949 6.156745 0.000000\n0.000000 0.000000 5.474645\nRb Ca Mg\n1 1 6\ndirect\n0.367616 0.132384 0.750001 Rb\n0.164869 0.335130 0.250000 Ca\n0.117861 0.793313 0.250000 Mg\n0.706686 0.382139 0.250000 Mg\n0.644050 0.855950 0.250000 Mg\n0.313739 0.629586 0.750001 Mg\n0.870413 0.186261 0.750001 Mg\n0.814763 0.685236 0.750001 Mg\n",
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],
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}