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{
"id": "jvasp-110731",
"created_at": "2022-09-04T14:38:37.766602Z",
"updated_at": "2022-09-04T14:38:37.766631Z",
"structure_string": "Na4 Fe2 O4\n1.0\n2.795128 -0.000016 0.495329\n-1.224674 5.210257 -1.223056\n-0.071661 0.319509 8.539928\nNa Fe O\n4 2 4\ndirect\n0.674819 0.512258 0.162580 Na\n0.674817 0.012259 0.662585 Na\n0.325186 0.987741 0.337415 Na\n0.325184 0.487742 0.837419 Na\n0.000001 0.500000 0.500000 Fe\n0.999998 -0.000001 0.000000 Fe\n0.366670 0.800007 0.066657 O\n0.366670 0.300008 0.566658 O\n0.633334 0.699992 0.433342 O\n0.633333 0.199993 0.933343 O\n",
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{
"id": "jvasp-111142",
"created_at": "2022-09-04T14:38:38.345348Z",
"updated_at": "2022-09-04T14:38:38.345375Z",
"structure_string": "Rb2 Na1 Co1 F6\n1.0\n5.090451 -0.000000 2.938973\n1.696817 4.799323 2.938973\n-0.000000 -0.000000 5.877947\nRb Na Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.225493 0.774507 0.774507 F\n0.225493 0.774507 0.225492 F\n0.774508 0.225492 0.774508 F\n0.225493 0.225492 0.774508 F\n0.774508 0.225492 0.225492 F\n0.774508 0.774507 0.225492 F\n",
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"formula_full": "Rb2 Na1 Co1 F6",
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{
"id": "jvasp-110377",
"created_at": "2022-09-04T14:38:38.339393Z",
"updated_at": "2022-09-04T14:38:38.339403Z",
"structure_string": "Rb2 Na1 Mo1 Br6\n1.0\n6.638464 0.000000 3.832719\n2.212821 6.258803 3.832719\n-0.000000 -0.000000 7.665437\nRb Na Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Mo\n0.760737 0.239262 0.239263 Br\n0.239262 0.239262 0.760738 Br\n0.239262 0.760737 0.760738 Br\n0.239262 0.760737 0.239263 Br\n0.760737 0.239262 0.760738 Br\n0.760737 0.760737 0.239263 Br\n",
"nsites": 10,
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"density": 4.010910981520929,
"density_atomic": 0.031398159755545135,
"volume": 318.4900031675879,
"volume_molar": 19.179916297280602,
"formula_full": "Rb2 Na1 Mo1 Br6",
"formula_reduced": "Rb2NaMoBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.2177229529999999,
"spacegroup": 225
},
{
"id": "jvasp-30883",
"created_at": "2022-09-04T14:38:31.969922Z",
"updated_at": "2022-09-04T14:38:31.969952Z",
"structure_string": "Zr4 Ga6\n1.0\n5.406916 0.001566 -1.027988\n-2.960709 4.524262 -1.027988\n-0.005543 -0.010255 7.435434\nZr Ga\n4 6\ndirect\n0.113510 0.751627 0.895656 Zr\n0.855974 0.217855 0.104343 Zr\n0.001628 0.863511 0.395656 Zr\n0.467855 0.605972 0.604342 Zr\n0.603441 0.603441 -0.000000 Ga\n0.853442 0.353441 0.499999 Ga\n0.519364 0.158232 0.730520 Ga\n0.427712 0.788842 0.269479 Ga\n0.408233 0.269364 0.230520 Ga\n0.038842 0.177711 0.769479 Ga\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ga-Zr",
"density": 7.153635716601114,
"density_atomic": 0.05500297643619017,
"volume": 181.80834289215528,
"volume_molar": 10.948754322389048,
"formula_full": "Zr4 Ga6",
"formula_reduced": "Zr2Ga3",
"formula_anonymous": "A2B3",
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{
"id": "jvasp-24214",
"created_at": "2022-09-04T14:38:34.211040Z",
"updated_at": "2022-09-04T14:38:34.211057Z",
"structure_string": "P6 Au4\n1.0\n4.743437 -0.019365 0.559498\n1.612347 5.243655 2.227583\n-0.000381 0.003447 7.861159\nP Au\n6 4\ndirect\n0.526493 0.685984 -0.000000 P\n0.473509 0.314016 -0.000000 P\n0.180103 0.449232 0.756020 P\n0.819899 0.794748 0.756020 P\n0.180103 0.205252 0.243980 P\n0.819898 0.550768 0.243980 P\n0.000001 0.889577 0.220845 Au\n0.000000 0.110423 0.779155 Au\n0.500001 0.500000 0.500000 Au\n0.500000 0.000001 0.500000 Au\n",
"nsites": 10,
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"elements": [
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"volume": 195.74346342930258,
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"formula_full": "P6 Au4",
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{
"id": "jvasp-58441",
"created_at": "2022-09-04T14:38:30.617587Z",
"updated_at": "2022-09-04T14:38:30.617612Z",
"structure_string": "Ta4 Se6\n1.0\n0.000000 6.595241 -0.019304\n3.429294 0.000000 0.000000\n0.000000 -2.276991 -9.017052\nTa Se\n4 6\ndirect\n0.886954 0.250000 0.366383 Ta\n0.113045 0.749999 0.633617 Ta\n0.678473 0.250000 0.998130 Ta\n0.321527 0.749999 0.001869 Ta\n0.274385 0.250000 0.486616 Se\n0.725615 0.749999 0.513383 Se\n0.028382 0.250000 0.842156 Se\n0.971618 0.749999 0.157843 Se\n0.523421 0.749999 0.793987 Se\n0.476579 0.250000 0.206013 Se\n",
"nsites": 10,
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"elements": [
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"density": 9.743667694411183,
"density_atomic": 0.04899809103385096,
"volume": 204.0895836756451,
"volume_molar": 12.290562005445327,
"formula_full": "Ta4 Se6",
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"spacegroup": 11
},
{
"id": "jvasp-110914",
"created_at": "2022-09-04T14:38:38.315551Z",
"updated_at": "2022-09-04T14:38:38.315571Z",
"structure_string": "Sm4 Cd2 Rh4\n1.0\n7.592896 0.000000 0.000000\n0.000000 7.592896 0.000000\n-0.000000 -0.000000 3.819017\nSm Cd Rh\n4 2 4\ndirect\n0.666229 0.166229 0.500000 Sm\n0.333772 0.833772 0.500000 Sm\n0.166229 0.333772 0.500000 Sm\n0.833772 0.666229 0.500000 Sm\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.135216 0.635217 -0.000000 Rh\n0.864784 0.364784 -0.000000 Rh\n0.635217 0.864784 -0.000000 Rh\n0.364784 0.135216 -0.000000 Rh\n",
"nsites": 10,
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"elements": [
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"Rh"
],
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"density": 9.336036752539863,
"density_atomic": 0.045418575152241875,
"volume": 220.17423414275464,
"volume_molar": 13.259202297328663,
"formula_full": "Sm4 Cd2 Rh4",
"formula_reduced": "Sm2CdRh2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-21632",
"created_at": "2022-09-04T14:38:34.352174Z",
"updated_at": "2022-09-04T14:38:34.352199Z",
"structure_string": "Tb2 B4 C4\n1.0\n5.350130 0.000000 -0.000000\n0.000000 5.350130 0.000000\n0.000000 0.000000 3.601973\nTb B C\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.137289 0.637289 0.500000 B\n0.637289 0.862711 0.500000 B\n0.862711 0.362711 0.500000 B\n0.362711 0.137289 0.500000 B\n0.838430 0.661570 0.500000 C\n0.338430 0.838430 0.500000 C\n0.661570 0.161570 0.500000 C\n0.161570 0.338430 0.500000 C\n",
"nsites": 10,
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"elements": [
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"B",
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],
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"density": 6.58945143941128,
"density_atomic": 0.09699087498220721,
"volume": 103.10248259781635,
"volume_molar": 6.208976629095005,
"formula_full": "Tb2 B4 C4",
"formula_reduced": "Tb(BC)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-36952",
"created_at": "2022-09-04T14:38:30.519149Z",
"updated_at": "2022-09-04T14:38:30.519175Z",
"structure_string": "K2 Ag2 Br6\n1.0\n6.490062 -0.059417 3.537791\n2.073834 6.150093 3.537791\n-0.083544 -0.059417 7.391204\nK Ag Br\n2 2 6\ndirect\n0.255551 0.255550 0.255551 K\n0.755551 0.755550 0.755551 K\n0.005749 0.005749 0.005749 Ag\n0.505749 0.505748 0.505748 Ag\n0.255712 0.819125 0.692363 Br\n0.819125 0.692363 0.255712 Br\n0.692364 0.255711 0.819125 Br\n0.192364 0.319125 0.755711 Br\n0.755712 0.192363 0.319126 Br\n0.319125 0.755711 0.192364 Br\n",
"nsites": 10,
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"elements": [
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"density": 4.29939922610736,
"density_atomic": 0.03347947627292592,
"volume": 298.6904549664885,
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"formula_full": "K2 Ag2 Br6",
"formula_reduced": "KAgBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "jvasp-110339",
"created_at": "2022-09-04T14:38:38.741830Z",
"updated_at": "2022-09-04T14:38:38.741847Z",
"structure_string": "Li2 Cu1 Sb1 Cl6\n1.0\n6.237082 0.000000 3.600981\n2.079027 5.880377 3.600981\n0.000000 0.000000 7.201962\nLi Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740531 0.259469 0.259469 Cl\n0.259469 0.259469 0.740530 Cl\n0.259469 0.740531 0.740530 Cl\n0.259469 0.740531 0.259469 Cl\n0.740531 0.259469 0.740530 Cl\n0.740531 0.740531 0.259469 Cl\n",
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],
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"density_atomic": 0.037858425699930656,
"volume": 264.14199257150614,
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"formula_full": "Li2 Cu1 Sb1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-38128",
"created_at": "2022-09-04T14:38:31.489478Z",
"updated_at": "2022-09-04T14:38:31.489498Z",
"structure_string": "K2 Br1 Cl6 F1\n1.0\n0.000000 4.999601 4.999601\n4.999601 0.000000 4.999601\n4.999601 4.999601 -0.000000\nK Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Br\n0.246880 0.753120 0.753120 Cl\n0.246880 0.753120 0.246880 Cl\n0.753120 0.246880 0.753120 Cl\n0.753120 0.753120 0.246880 Cl\n0.246880 0.246880 0.753120 Cl\n0.753120 0.246880 0.246880 Cl\n0.500000 0.500000 0.500000 F\n",
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"density": 2.5898454100699175,
"density_atomic": 0.04000957752853289,
"volume": 249.94015477590298,
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"formula_full": "K2 Br1 Cl6 F1",
"formula_reduced": "K2BrCl6F",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-110703",
"created_at": "2022-09-04T14:38:43.116519Z",
"updated_at": "2022-09-04T14:38:43.116540Z",
"structure_string": "Rb2 Tb1 Ag1 Cl6\n1.0\n6.507590 -0.000000 3.757159\n2.169197 6.135415 3.757159\n-0.000000 -0.000000 7.514318\nTb Rb Ag Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.752893 0.247107 0.247108 Cl\n0.247108 0.247107 0.752893 Cl\n0.247108 0.752892 0.752893 Cl\n0.247108 0.752892 0.247108 Cl\n0.752893 0.247107 0.752893 Cl\n0.752893 0.752892 0.247108 Cl\n",
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}
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}