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{
"id": "jvasp-63436",
"created_at": "2022-09-04T14:35:59.550264Z",
"updated_at": "2022-09-04T14:35:59.550281Z",
"structure_string": "Dy2 Sn2 Au2\n1.0\n2.356059 -4.080814 0.000000\n2.356059 4.080814 0.000000\n-0.000000 -0.000000 7.323634\nDy Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
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{
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"structure_string": "Li3 Ni3 O1 F7\n1.0\n-0.032813 4.183145 4.183145\n4.183145 -0.032813 4.183145\n4.183145 4.183145 -0.032813\nLi Ni O F\n3 3 1 7\ndirect\n-0.000408 -0.000408 -0.000408 Li\n0.254855 0.254855 0.254855 Li\n0.623919 0.623919 0.623919 Li\n0.614678 0.133766 0.614678 Ni\n0.614678 0.614678 0.133766 Ni\n0.133766 0.614678 0.614678 Ni\n0.386727 0.386727 0.386727 O\n0.859099 0.383105 0.383105 F\n0.383105 0.859099 0.383105 F\n0.383105 0.383105 0.859099 F\n0.867581 0.867581 0.394198 F\n0.867581 0.394198 0.867581 F\n0.394198 0.867581 0.867581 F\n0.867127 0.867127 0.867127 F\n",
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{
"id": "jvasp-44780",
"created_at": "2022-09-04T14:38:12.458484Z",
"updated_at": "2022-09-04T14:38:12.458505Z",
"structure_string": "Li4 Mn4 F12\n1.0\n0.000000 3.523390 -0.072376\n9.930001 0.000000 0.000000\n0.000000 -0.148651 -7.218336\nLi Mn F\n4 4 12\ndirect\n0.250000 0.520385 0.835035 Li\n0.249999 0.979615 0.335035 Li\n0.750001 0.020385 0.664966 Li\n0.750001 0.479615 0.164966 Li\n0.249851 0.221280 0.961729 Mn\n0.249851 0.278720 0.461729 Mn\n0.750149 0.721280 0.538272 Mn\n0.750149 0.778720 0.038272 Mn\n0.750486 0.651749 0.270165 F\n0.749817 0.370618 0.390964 F\n0.750486 0.848251 0.770165 F\n0.749817 0.129382 0.890964 F\n0.250183 0.870618 0.109037 F\n0.250018 0.412612 0.087434 F\n0.250184 0.629382 0.609037 F\n0.249514 0.348251 0.729836 F\n0.749982 0.587388 0.912567 F\n0.250018 0.087388 0.587434 F\n0.249514 0.151749 0.229836 F\n0.749982 0.912612 0.412567 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Li-Mn",
"density": 3.1251157965477674,
"density_atomic": 0.07915880224839672,
"volume": 252.65667786686453,
"volume_molar": 7.607670390341174,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-20368",
"created_at": "2022-09-04T14:37:35.186049Z",
"updated_at": "2022-09-04T14:37:35.186085Z",
"structure_string": "Ho1 Sb1\n1.0\n3.770459 0.000000 2.176875\n1.256819 3.554822 2.176875\n0.000000 0.000000 4.353751\nHo Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500001 Sb\n",
"nsites": 2,
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"elements": [
"Ho",
"Sb"
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"chemical_system": "Ho-Sb",
"density": 8.158051784706165,
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"volume": 58.35467694241927,
"volume_molar": 17.57100392757876,
"formula_full": "Ho1 Sb1",
"formula_reduced": "HoSb",
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"spacegroup": 225
},
{
"id": "jvasp-20559",
"created_at": "2022-09-04T14:38:15.074752Z",
"updated_at": "2022-09-04T14:38:15.074773Z",
"structure_string": "Ho1 Sb1\n1.0\n3.770459 0.000000 2.176875\n1.256819 3.554822 2.176875\n0.000000 0.000000 4.353751\nHo Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500001 Sb\n",
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"formula_full": "Ho1 Sb1",
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},
{
"id": "jvasp-119965",
"created_at": "2022-09-04T14:38:53.693055Z",
"updated_at": "2022-09-04T14:38:53.693091Z",
"structure_string": "Ba2 Se1\n1.0\n4.375748 0.000000 0.000000\n0.000000 4.350010 0.000000\n0.000000 0.000000 8.590403\nBa Se\n2 1\ndirect\n-0.033328 0.000000 0.740880 Ba\n-0.033328 0.000000 0.259120 Ba\n0.466657 0.000000 0.000000 Se\n",
"nsites": 3,
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"elements": [
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"density": 3.591058266523012,
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"volume": 163.51443444141887,
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"formula_full": "Ba2 Se1",
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},
{
"id": "jvasp-109027",
"created_at": "2022-09-04T14:38:17.189073Z",
"updated_at": "2022-09-04T14:38:17.189100Z",
"structure_string": "Ca3 Y1\n1.0\n5.131864 -0.000000 2.962883\n1.710621 4.838368 2.962883\n-0.000000 -0.000000 5.925766\nCa Y\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.749999 0.750000 0.750000 Ca\n0.499999 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Y\n",
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"Y"
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"volume": 147.13586051832903,
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"formula_full": "Ca3 Y1",
"formula_reduced": "Ca3Y",
"formula_anonymous": "AB3",
"energy_above_hull": 0.4235091775,
"spacegroup": 225
},
{
"id": "jvasp-75767",
"created_at": "2022-09-04T14:35:46.729462Z",
"updated_at": "2022-09-04T14:35:46.729486Z",
"structure_string": "Mg1 As1 Au1\n1.0\n0.000000 3.138372 3.138372\n3.138372 0.000000 3.138372\n3.138372 3.138372 0.000000\nMg As Au\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 Au\n",
"nsites": 3,
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"elements": [
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"As",
"Au"
],
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"density": 7.95574544448688,
"density_atomic": 0.048526391505658566,
"volume": 61.82202935180491,
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"formula_full": "Mg1 As1 Au1",
"formula_reduced": "MgAsAu",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-85550",
"created_at": "2022-09-04T14:36:18.090749Z",
"updated_at": "2022-09-04T14:36:18.090769Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.461390 4.945281 -0.083493\n-5.461390 4.945281 0.083493\n-0.043391 0.000000 8.816563\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.508031 0.719008 0.824673 Rb\n0.280992 0.491969 0.324673 Rb\n0.970706 0.966014 0.496979 Cd\n0.033986 0.029294 -0.003021 Cd\n0.126657 0.487072 0.680231 H\n0.512928 0.873343 0.180232 H\n0.274219 0.351428 0.703001 H\n0.648571 0.725781 0.203001 H\n0.796040 0.614206 0.487487 I\n0.385794 0.203960 0.987487 I\n0.846114 0.171722 0.242853 I\n0.828278 0.153886 0.742853 I\n0.348714 -0.004199 0.486657 I\n0.004199 0.651286 0.986656 I\n0.250620 0.465650 0.650617 O\n0.534349 0.749379 0.150617 O\n",
"nsites": 16,
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"elements": [
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"H",
"I",
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],
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"volume": 476.2015429518919,
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"formula_full": "Rb2 Cd2 H4 I6 O2",
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"spacegroup": 9
},
{
"id": "jvasp-107940",
"created_at": "2022-09-04T14:35:50.447279Z",
"updated_at": "2022-09-04T14:35:50.447307Z",
"structure_string": "Li2 Sn1 Pb1\n1.0\n4.293338 -0.000000 2.478760\n1.431113 4.047798 2.478760\n-0.000000 -0.000000 4.957520\nLi Sn Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"volume": 86.15458340870613,
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"formula_full": "Li2 Sn1 Pb1",
"formula_reduced": "Li2SnPb",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-48168",
"created_at": "2022-09-04T14:37:40.288161Z",
"updated_at": "2022-09-04T14:37:40.288173Z",
"structure_string": "Li8 Mn4 F16\n1.0\n-2.987644 6.077414 4.208549\n2.987644 -6.077414 4.208549\n5.975288 0.000000 0.000000\nLi Mn F\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.612510 0.887491 0.112510 Li\n0.387490 0.112510 0.387491 Li\n0.500000 0.500000 0.500000 Li\n0.745016 0.245017 0.750000 Li\n0.254984 0.754984 0.250000 Li\n0.612510 0.887491 0.612510 Li\n0.387490 0.112510 0.887491 Li\n0.264205 0.488879 0.887663 Mn\n0.988879 0.764205 0.612338 Mn\n0.011121 0.235795 0.387662 Mn\n0.735796 0.511121 0.112338 Mn\n0.257569 0.220360 0.018605 F\n0.616758 0.367732 0.851369 F\n0.383242 0.632269 0.602342 F\n0.132269 0.883242 0.351369 F\n0.720360 0.757569 0.481395 F\n0.509821 0.009821 0.750000 F\n0.490179 0.990179 0.250000 F\n0.742431 0.779640 0.981395 F\n0.867731 0.116758 0.648632 F\n0.616758 0.367732 0.397659 F\n0.383242 0.632269 0.148631 F\n0.012085 0.512084 0.250000 F\n0.987916 0.487916 0.750000 F\n0.867731 0.116758 0.102342 F\n0.279640 0.242431 0.518605 F\n0.132269 0.883242 0.897658 F\n",
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{
"id": "jvasp-100785",
"created_at": "2022-09-04T14:36:35.925046Z",
"updated_at": "2022-09-04T14:36:35.925079Z",
"structure_string": "Yb2 Ni1 Sb2\n1.0\n4.308971 -0.008343 6.403838\n1.947743 3.843643 6.403838\n-0.013610 -0.008343 7.718561\nYb Ni Sb\n2 1 2\ndirect\n0.993943 0.993945 0.993945 Yb\n0.506314 0.506315 0.506315 Yb\n0.375159 0.375159 0.375159 Ni\n0.746285 0.746286 0.746286 Sb\n0.253296 0.253296 0.253296 Sb\n",
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}
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}