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{
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{
"id": "jvasp-99674",
"created_at": "2022-09-04T14:36:41.338630Z",
"updated_at": "2022-09-04T14:36:41.338649Z",
"structure_string": "K3 Ga1 Br6\n1.0\n6.810269 -0.000000 3.931911\n2.270090 6.420784 3.931911\n-0.000000 0.000000 7.863822\nK Ga Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n0.771508 0.228492 0.228492 Br\n0.228492 0.228492 0.771508 Br\n0.228492 0.771508 0.771508 Br\n0.228492 0.771508 0.228492 Br\n0.771508 0.228492 0.771508 Br\n0.771508 0.771508 0.228492 Br\n",
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{
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"structure_string": "La1 Zn5\n1.0\n5.478040 -0.000000 0.000000\n-2.739020 4.744122 0.000000\n0.000000 -0.000000 4.261491\nLa Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 La\n-0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n",
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{
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"updated_at": "2022-09-04T14:35:59.937691Z",
"structure_string": "Sr1 Ce1 Hg2\n1.0\n4.752680 0.000000 2.743961\n1.584227 4.480869 2.743961\n0.000000 0.000000 5.487921\nSr Ce Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.499999 Ce\n0.250000 0.250000 0.250000 Hg\n0.750001 0.750000 0.749999 Hg\n",
"nsites": 4,
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"elements": [
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"Ce",
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],
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"formula_full": "Sr1 Ce1 Hg2",
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"spacegroup": 225
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{
"id": "jvasp-105626",
"created_at": "2022-09-04T14:35:44.357565Z",
"updated_at": "2022-09-04T14:35:44.357591Z",
"structure_string": "Na3 Sb1 I6\n1.0\n7.384719 -0.000000 4.263569\n2.461573 6.962380 4.263569\n-0.000000 0.000000 8.527138\nNa Sb I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.751589 0.248411 0.248411 I\n0.248411 0.248411 0.751589 I\n0.248411 0.751589 0.751590 I\n0.248411 0.751589 0.248411 I\n0.751589 0.248411 0.751589 I\n0.751589 0.751589 0.248411 I\n",
"nsites": 10,
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"elements": [
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"chemical_system": "I-Na-Sb",
"density": 3.606303516716892,
"density_atomic": 0.022808935187682507,
"volume": 438.4246751422352,
"volume_molar": 26.402551063638132,
"formula_full": "Na3 Sb1 I6",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-94147",
"created_at": "2022-09-04T14:35:53.406388Z",
"updated_at": "2022-09-04T14:35:53.406413Z",
"structure_string": "Mg6 Co1 Sb1\n1.0\n6.403108 -0.108732 0.000000\n-3.295718 5.490888 0.000000\n0.000000 0.000000 4.771577\nMg Co Sb\n6 1 1\ndirect\n0.167251 0.812842 0.250000 Mg\n0.687158 0.332749 0.250000 Mg\n0.668551 0.831450 0.250000 Mg\n0.327205 0.636195 0.750000 Mg\n0.863805 0.172795 0.750000 Mg\n0.832722 0.667279 0.750000 Mg\n0.121463 0.378537 0.250000 Co\n0.331845 0.168155 0.750000 Sb\n",
"nsites": 8,
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"elements": [
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"density": 3.2652540485841364,
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"volume": 166.05278284048305,
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"formula_full": "Mg6 Co1 Sb1",
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"spacegroup": 38
},
{
"id": "jvasp-90637",
"created_at": "2022-09-04T14:35:42.923581Z",
"updated_at": "2022-09-04T14:35:42.923603Z",
"structure_string": "Y1 Mg6 Cu1\n1.0\n6.679825 -0.284874 0.000000\n-3.586621 5.642461 0.000000\n0.000000 0.000000 4.874415\nY Mg Cu\n1 6 1\ndirect\n0.195920 0.304080 0.250000 Y\n0.176335 0.823520 0.250000 Mg\n0.676480 0.323666 0.250000 Mg\n0.655033 0.844967 0.250000 Mg\n0.314115 0.682615 0.749999 Mg\n0.817385 0.185886 0.749999 Mg\n0.810465 0.689536 0.749999 Mg\n0.354265 0.145735 0.749999 Cu\n",
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"density_atomic": 0.04475786914282976,
"volume": 178.7395189541012,
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"formula_full": "Y1 Mg6 Cu1",
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{
"id": "jvasp-50168",
"created_at": "2022-09-04T14:36:35.953632Z",
"updated_at": "2022-09-04T14:36:35.953656Z",
"structure_string": "K2 Rb2 O2\n1.0\n4.613406 0.000000 0.000000\n0.000000 4.613406 0.000000\n0.000000 0.000000 6.711804\nK Rb O\n2 2 2\ndirect\n0.000000 0.500000 0.393080 K\n0.500000 0.000000 0.606920 K\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.760477 O\n0.500000 0.000000 0.239523 O\n",
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"Rb",
"O"
],
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"formula_full": "K2 Rb2 O2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-91616",
"created_at": "2022-09-04T14:36:13.106210Z",
"updated_at": "2022-09-04T14:36:13.106235Z",
"structure_string": "Na4 Hg2 Pb2\n1.0\n0.000000 -0.000000 6.102470\n4.818849 3.906414 0.000000\n-4.818849 3.906414 0.000000\nNa Hg Pb\n4 2 2\ndirect\n0.250000 0.137045 0.511216 Na\n0.750000 0.488783 0.862954 Na\n0.750000 0.862954 0.488783 Na\n0.250000 0.511216 0.137045 Na\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.250000 0.665043 0.665043 Pb\n0.750000 0.334956 0.334956 Pb\n",
"nsites": 8,
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"elements": [
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"Hg",
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],
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"density": 6.5592955116049945,
"density_atomic": 0.03482031958013342,
"volume": 229.7509068401648,
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"formula_full": "Na4 Hg2 Pb2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-91876",
"created_at": "2022-09-04T14:35:52.696926Z",
"updated_at": "2022-09-04T14:35:52.696953Z",
"structure_string": "Li1 Mg7\n1.0\n6.362340 0.000000 -0.000000\n-3.181170 5.509948 0.000000\n-0.000000 0.000000 5.098930\nLi Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Li\n0.167677 0.833838 0.250000 Mg\n0.666162 0.332323 0.250000 Mg\n0.666162 0.833838 0.250000 Mg\n0.330866 0.169134 0.750000 Mg\n0.330866 0.661734 0.750000 Mg\n0.838267 0.169134 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.644998008820198,
"density_atomic": 0.044755515428215674,
"volume": 178.74891895349458,
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"formula_full": "Li1 Mg7",
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"formula_anonymous": "AB7",
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},
{
"id": "jvasp-3882",
"created_at": "2022-09-04T14:36:01.543565Z",
"updated_at": "2022-09-04T14:36:01.543593Z",
"structure_string": "Tl2 Te1 Cl6\n1.0\n6.182766 -0.000000 3.569622\n2.060922 5.829168 3.569622\n0.000000 0.000000 7.139243\nTl Te Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.749999 Tl\n0.000000 0.000000 0.000000 Te\n0.253702 0.746298 0.746297 Cl\n0.253702 0.746298 0.253702 Cl\n0.746298 0.253703 0.746297 Cl\n0.746298 0.253703 0.253702 Cl\n0.746298 0.746298 0.253702 Cl\n0.253703 0.253703 0.746297 Cl\n",
"nsites": 9,
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],
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"volume": 257.3010429024713,
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"formula_full": "Tl2 Te1 Cl6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
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{
"id": "jvasp-92871",
"created_at": "2022-09-04T14:35:41.846052Z",
"updated_at": "2022-09-04T14:35:41.846079Z",
"structure_string": "Mg6 Nb1 Cd1\n1.0\n6.299423 0.040427 0.000000\n-3.114701 5.394820 0.000000\n0.000000 0.000000 4.911869\nMg Nb Cd\n6 1 1\ndirect\n0.661132 0.328275 0.250000 Mg\n0.661132 0.832857 0.250000 Mg\n0.330050 0.176847 0.750000 Mg\n0.330050 0.653205 0.750000 Mg\n0.848333 0.174168 0.750000 Mg\n0.842905 0.671454 0.750000 Mg\n0.158856 0.329427 0.250000 Nb\n0.167542 0.833771 0.250000 Cd\n",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-107623",
"created_at": "2022-09-04T14:37:03.921280Z",
"updated_at": "2022-09-04T14:37:03.921299Z",
"structure_string": "Rb2 Y1 Cu1 Cl6\n1.0\n6.291040 -0.000000 3.632134\n2.097013 5.931249 3.632134\n-0.000000 -0.000000 7.264267\nRb Y Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.754707 0.245293 0.245292 Cl\n0.245292 0.245293 0.754708 Cl\n0.245292 0.754708 0.754707 Cl\n0.245292 0.754708 0.245292 Cl\n0.754707 0.245293 0.754707 Cl\n0.754707 0.754708 0.245292 Cl\n",
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"formula_full": "Rb2 Y1 Cu1 Cl6",
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}