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{
"id": "jvasp-29769",
"created_at": "2022-09-04T14:38:02.041699Z",
"updated_at": "2022-09-04T14:38:02.041716Z",
"structure_string": "Ge4 Pb4 S12\n1.0\n6.934774 0.030946 0.000000\n-1.954586 7.021019 0.000000\n0.000000 0.000000 10.421083\nGe Pb S\n4 4 12\ndirect\n0.993074 0.320822 0.795434 Ge\n0.493075 0.320821 0.704565 Ge\n0.006925 0.679179 0.204565 Ge\n0.506925 0.679180 0.295435 Ge\n0.778607 0.140171 0.417395 Pb\n0.278607 0.140171 0.082605 Pb\n0.721392 0.859830 0.917394 Pb\n0.221392 0.859830 0.582605 Pb\n0.584085 0.942048 0.177892 S\n0.084086 0.942047 0.322108 S\n0.812627 0.516772 0.715541 S\n0.587971 0.768270 0.495879 S\n0.187372 0.483228 0.284459 S\n0.687372 0.483229 0.215541 S\n0.915913 0.057953 0.677892 S\n0.415914 0.057953 0.822108 S\n0.087971 0.768270 0.004121 S\n0.412028 0.231731 0.504121 S\n0.912028 0.231731 0.995879 S\n0.312628 0.516772 0.784459 S\n",
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{
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"structure_string": "Na2 As2 Se4\n1.0\n8.616898 -0.001186 -0.001226\n8.618346 6.901167 0.175323\n4.310012 4.678578 3.535700\nNa As Se\n2 2 4\ndirect\n-0.012817 -0.000028 0.000011 Na\n0.762817 0.500028 -0.000013 Na\n0.205217 0.499966 0.000032 As\n0.544783 0.000035 -0.000034 As\n-0.028586 0.525960 0.450240 Se\n0.473554 0.474104 0.549701 Se\n0.276446 0.025897 0.450298 Se\n0.778586 0.974042 0.549758 Se\n",
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"formula_full": "Na2 As2 Se4",
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{
"id": "jvasp-14730",
"created_at": "2022-09-04T14:36:49.620038Z",
"updated_at": "2022-09-04T14:36:49.620055Z",
"structure_string": "Pr1 Zn1\n1.0\n3.703667 -0.000000 0.000000\n-0.000000 3.703667 0.000000\n-0.000000 -0.000000 3.703667\nPr Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Zn\n",
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},
{
"id": "jvasp-16552",
"created_at": "2022-09-04T14:37:43.073992Z",
"updated_at": "2022-09-04T14:37:43.074014Z",
"structure_string": "Nd1 Hg2\n1.0\n2.518071 -4.361426 0.000000\n2.518071 4.361426 -0.000000\n-0.000000 0.000000 3.469633\nNd Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.499882 Hg\n0.333333 0.666667 0.500117 Hg\n",
"nsites": 3,
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"elements": [
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"density": 11.884248763034732,
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"volume": 76.20965841780556,
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{
"id": "jvasp-117538",
"created_at": "2022-09-04T14:38:51.241567Z",
"updated_at": "2022-09-04T14:38:51.241596Z",
"structure_string": "Ba2 Br2 F2\n1.0\n4.510890 0.000000 0.000000\n-0.000000 4.510890 -0.000000\n0.000000 0.000000 7.490665\nBa Br F\n2 2 2\ndirect\n0.500000 0.000000 0.806423 Ba\n0.000000 0.500000 0.193577 Ba\n0.000000 0.500000 0.648065 Br\n0.500000 0.000000 0.351935 Br\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
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"spacegroup": 129
},
{
"id": "jvasp-17738",
"created_at": "2022-09-04T14:38:29.673969Z",
"updated_at": "2022-09-04T14:38:29.673996Z",
"structure_string": "Pr2 Sb4 Pd2\n1.0\n4.517777 -0.000000 -0.000000\n0.000000 4.517777 0.000000\n-0.000000 -0.000000 9.957340\nPr Sb Pd\n2 4 2\ndirect\n0.500000 0.000000 0.753089 Pr\n0.000000 0.500000 0.246911 Pr\n0.500000 0.000000 0.152818 Sb\n0.000000 0.500000 0.847182 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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"elements": [
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"formula_full": "Pr2 Sb4 Pd2",
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{
"id": "jvasp-3243",
"created_at": "2022-09-04T14:36:44.724689Z",
"updated_at": "2022-09-04T14:36:44.724701Z",
"structure_string": "Ca4 Sb2 O1\n1.0\n4.514284 -0.000000 -1.242098\n-0.341761 4.501329 -1.242098\n-0.017263 -0.018624 8.761670\nCa Sb O\n4 2 1\ndirect\n0.664884 0.664885 0.329769 Ca\n0.335116 0.335116 0.670231 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.860370 0.860370 0.720739 Sb\n0.139630 0.139631 0.279261 Sb\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Ca4 Sb2 O1",
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"spacegroup": 139
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{
"id": "jvasp-117900",
"created_at": "2022-09-04T14:38:53.872421Z",
"updated_at": "2022-09-04T14:38:53.872443Z",
"structure_string": "C1 Cl2\n1.0\n4.613214 0.000000 0.144311\n0.000000 3.472617 0.000000\n-0.495097 0.000000 4.741922\nC Cl\n1 2\ndirect\n0.368982 0.000000 -0.106684 C\n-0.262903 0.000000 -0.027877 Cl\n0.293920 0.000000 0.534560 Cl\n",
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"elements": [
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"volume": 76.2133478499208,
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"spacegroup": 6
},
{
"id": "jvasp-121795",
"created_at": "2022-09-04T14:38:55.559104Z",
"updated_at": "2022-09-04T14:38:55.559131Z",
"structure_string": "Ba4 Si4 Pd4\n1.0\n6.730247 -0.000000 0.000000\n0.000000 6.730247 0.000000\n-0.000000 -0.000000 6.730247\nBa Si Pd\n4 4 4\ndirect\n0.366497 0.866498 0.633503 Ba\n0.866498 0.633503 0.366497 Ba\n0.633503 0.366497 0.866498 Ba\n0.133503 0.133503 0.133503 Ba\n0.657291 0.157290 0.342710 Si\n0.157290 0.342710 0.657291 Si\n0.342710 0.657291 0.157290 Si\n0.842710 0.842710 0.842710 Si\n0.092978 0.592978 0.907022 Pd\n0.592978 0.907022 0.092978 Pd\n0.907022 0.092978 0.592978 Pd\n0.407022 0.407022 0.407022 Pd\n",
"nsites": 12,
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],
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"volume": 304.8547802706868,
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"formula_full": "Ba4 Si4 Pd4",
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{
"id": "jvasp-35851",
"created_at": "2022-09-04T14:37:33.405357Z",
"updated_at": "2022-09-04T14:37:33.405377Z",
"structure_string": "Ce2 Sb2 Au2\n1.0\n2.368527 -4.102409 -0.000000\n2.368527 4.102409 0.000000\n0.000000 0.000000 7.843610\nCe Sb Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333334 0.666668 0.750000 Sb\n0.666668 0.333334 0.250000 Sb\n0.333334 0.666668 0.250000 Au\n0.666668 0.333334 0.750000 Au\n",
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{
"id": "jvasp-76236",
"created_at": "2022-09-04T14:36:55.173713Z",
"updated_at": "2022-09-04T14:36:55.173733Z",
"structure_string": "Er16 In4 Ir4\n1.0\n8.242840 -0.000000 4.759006\n2.747613 7.771424 4.759006\n-0.000000 -0.000000 9.518011\nEr In Ir\n16 4 4\ndirect\n0.939543 0.560456 0.560458 Er\n0.939543 0.560456 0.939544 Er\n0.560457 0.939543 0.939544 Er\n0.939543 0.939543 0.560458 Er\n0.191073 0.808926 0.808927 Er\n0.191073 0.808926 0.191074 Er\n0.808926 0.808926 0.191075 Er\n0.349631 0.349631 0.951106 Er\n0.191074 0.191074 0.808927 Er\n0.951105 0.349631 0.349632 Er\n0.349631 0.951105 0.349632 Er\n0.808926 0.191074 0.191074 Er\n0.560457 0.939543 0.560458 Er\n0.808926 0.191074 0.808927 Er\n0.349631 0.349631 0.349632 Er\n0.560457 0.560456 0.939544 Er\n0.248386 0.583871 0.583872 In\n0.583871 0.583871 0.248387 In\n0.583871 0.583871 0.583872 In\n0.583871 0.248386 0.583872 In\n0.141447 0.141447 0.575659 Ir\n0.141447 0.575659 0.141447 Ir\n0.575659 0.141447 0.141447 Ir\n0.141447 0.141447 0.141447 Ir\n",
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{
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"created_at": "2022-09-04T14:36:02.002449Z",
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"structure_string": "As16 S18\n1.0\n0.000000 9.177984 0.095146\n9.707466 0.000000 0.000000\n0.000000 -2.076701 -9.716529\nAs S\n16 18\ndirect\n0.177542 0.024178 0.372378 As\n0.448320 0.774751 0.021406 As\n0.051680 0.774751 0.978594 As\n0.551679 0.225249 0.978593 As\n0.948320 0.225249 0.021406 As\n0.141472 0.579549 0.828983 As\n0.641472 0.420451 0.828982 As\n0.858528 0.420451 0.171017 As\n0.358528 0.579549 0.171017 As\n0.561413 0.676827 0.562839 As\n0.061413 0.323173 0.562840 As\n0.438587 0.323173 0.437160 As\n0.677541 0.975823 0.372378 As\n0.822458 0.975823 0.627621 As\n0.322458 0.024178 0.627622 As\n0.938586 0.676827 0.437160 As\n0.822445 0.832253 0.275961 S\n0.250000 0.431378 -0.000000 S\n0.750000 0.568622 -0.000000 S\n0.136600 0.675032 0.187956 S\n0.363400 0.675032 0.812044 S\n0.863400 0.324969 0.812044 S\n0.636599 0.324969 0.187956 S\n0.677555 0.832253 0.724038 S\n0.981765 0.166307 0.389234 S\n0.322445 0.167748 0.275961 S\n0.750000 0.554312 0.500000 S\n0.250000 0.445689 0.500000 S\n0.481765 0.833693 0.389235 S\n0.018235 0.833693 0.610765 S\n0.518235 0.166307 0.610765 S\n0.250000 0.920920 -0.000000 S\n0.177555 0.167748 0.724038 S\n0.750000 0.079081 -0.000000 S\n",
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}
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}