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{
"id": "jvasp-34521",
"created_at": "2022-09-04T14:37:28.194632Z",
"updated_at": "2022-09-04T14:37:28.194652Z",
"structure_string": "Ag6 As2 S6\n1.0\n6.732364 0.146641 -1.496005\n-1.894950 6.461841 -1.496005\n0.107342 0.146641 6.895740\nAg As S\n6 2 6\ndirect\n0.399745 0.584527 0.061003 Ag\n0.561002 0.084526 0.899745 Ag\n0.061002 0.399745 0.584527 Ag\n0.899744 0.561002 0.084528 Ag\n0.584526 0.061002 0.399745 Ag\n0.084526 0.899745 0.561003 Ag\n0.637317 0.637317 0.637318 As\n0.137317 0.137317 0.137317 As\n0.729097 0.411852 0.394661 S\n0.394660 0.729097 0.411853 S\n0.911851 0.229097 0.894661 S\n0.411852 0.394660 0.729098 S\n0.229097 0.894660 0.911853 S\n0.894659 0.911852 0.229098 S\n",
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{
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"updated_at": "2022-09-04T14:36:49.253038Z",
"structure_string": "K3 Ta1 Cl6\n1.0\n6.542338 -0.000000 3.777221\n2.180780 6.168176 3.777221\n-0.000000 -0.000000 7.554441\nK Ta Cl\n3 1 6\ndirect\n0.750000 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ta\n0.769502 0.230498 0.230498 Cl\n0.230498 0.230498 0.769501 Cl\n0.230498 0.769502 0.769501 Cl\n0.230498 0.769502 0.230498 Cl\n0.769502 0.230498 0.769501 Cl\n0.769502 0.769502 0.230498 Cl\n",
"nsites": 10,
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"spacegroup": 225
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{
"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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"elements": [
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],
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"density": 5.92266895629122,
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"volume": 304.8547802706868,
"volume_molar": 15.298986651241224,
"formula_full": "Ba4 Si4 Pd4",
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"formula_anonymous": "ABC",
"energy_above_hull": null,
"spacegroup": 198
},
{
"id": "jvasp-21251",
"created_at": "2022-09-04T14:38:01.553592Z",
"updated_at": "2022-09-04T14:38:01.553623Z",
"structure_string": "Ca2 Al8 O14\n1.0\n5.340173 -0.032617 1.282085\n1.206422 7.245787 2.774383\n-0.056926 -0.015375 7.851790\nCa Al O\n2 8 14\ndirect\n0.749999 0.801500 0.198499 Ca\n0.249999 0.198499 0.801501 Ca\n0.693321 0.247981 0.076421 Al\n0.806677 0.923578 0.752018 Al\n0.306677 0.752018 0.923579 Al\n0.193322 0.076421 0.247982 Al\n0.755581 0.560789 0.681244 Al\n0.744417 0.318754 0.439210 Al\n0.244418 0.439210 0.318755 Al\n0.255581 0.681244 0.560789 Al\n0.076321 0.941007 0.828292 O\n0.423678 0.171708 0.058993 O\n0.920353 0.749866 0.636794 O\n0.576321 0.828292 0.941007 O\n0.923678 0.058993 0.171707 O\n0.851608 0.371982 0.864123 O\n0.648390 0.135877 0.628017 O\n0.148391 0.628017 0.135877 O\n0.351608 0.864123 0.371982 O\n0.420353 0.636794 0.749867 O\n0.079645 0.250133 0.363205 O\n0.579645 0.363205 0.250133 O\n0.749999 0.531443 0.468556 O\n0.249999 0.468556 0.531444 O\n",
"nsites": 24,
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"elements": [
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"Al",
"O"
],
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"spacegroup": 15
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{
"id": "jvasp-14322",
"created_at": "2022-09-04T14:37:13.465351Z",
"updated_at": "2022-09-04T14:37:13.465368Z",
"structure_string": "Zr2 I6\n1.0\n3.664276 -6.346713 0.000000\n3.664276 6.346713 0.000000\n0.000000 -0.000000 6.554641\nZr I\n2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.330089 0.000000 0.750000 I\n0.000001 0.669912 0.250000 I\n0.330089 0.330089 0.250000 I\n0.669912 0.669912 0.750000 I\n0.000000 0.330089 0.750000 I\n0.669912 0.000001 0.250000 I\n",
"nsites": 8,
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"elements": [
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"density": 5.140999410932522,
"density_atomic": 0.026240617043189505,
"volume": 304.87087963033713,
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"formula_full": "Zr2 I6",
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},
{
"id": "jvasp-111244",
"created_at": "2022-09-04T14:38:48.553782Z",
"updated_at": "2022-09-04T14:38:48.553811Z",
"structure_string": "Ac6 Cd2\n1.0\n7.679927 0.000000 0.000000\n-3.839964 6.651011 0.000000\n-0.000000 -0.000000 5.969020\nAc Cd\n6 2\ndirect\n0.174172 0.348343 0.250000 Ac\n0.651657 0.825828 0.250000 Ac\n0.174172 0.825828 0.250000 Ac\n0.825829 0.651657 0.750000 Ac\n0.348343 0.174172 0.750000 Ac\n0.825829 0.174172 0.750000 Ac\n0.333334 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.64230359070169,
"density_atomic": 0.026238692799492168,
"volume": 304.89323767511905,
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"formula_full": "Ac6 Cd2",
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"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-100116",
"created_at": "2022-09-04T14:36:36.882186Z",
"updated_at": "2022-09-04T14:36:36.882222Z",
"structure_string": "Rb2 Eu1 Ag1 Cl6\n1.0\n6.542912 0.000000 3.777552\n2.180970 6.168717 3.777552\n0.000000 0.000000 7.555104\nRb Eu Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.499999 Ag\n0.751560 0.248439 0.248439 Cl\n0.248439 0.248439 0.751560 Cl\n0.248439 0.751561 0.751560 Cl\n0.248439 0.751561 0.248439 Cl\n0.751560 0.248439 0.751560 Cl\n0.751560 0.751561 0.248439 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density": 3.504141961008897,
"density_atomic": 0.03279394221210563,
"volume": 304.934366698633,
"volume_molar": 18.363576788206245,
"formula_full": "Rb2 Eu1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-59699",
"created_at": "2022-09-04T14:38:33.638193Z",
"updated_at": "2022-09-04T14:38:33.638217Z",
"structure_string": "Mo6 Se8\n1.0\n6.731523 -0.016237 -0.201387\n-0.207016 6.728358 -0.201387\n-0.015783 -0.016237 6.734516\nMo Se\n6 8\ndirect\n0.585981 0.453772 0.772031 Mo\n0.453772 0.772031 0.585981 Mo\n0.772030 0.585981 0.453772 Mo\n0.414018 0.546228 0.227969 Mo\n0.546228 0.227969 0.414018 Mo\n0.227969 0.414018 0.546228 Mo\n0.873918 0.255903 0.618835 Se\n0.255904 0.618835 0.873919 Se\n0.618835 0.873919 0.255903 Se\n0.126081 0.744096 0.381165 Se\n0.744096 0.381164 0.126081 Se\n0.381165 0.126081 0.744096 Se\n0.214952 0.214952 0.214952 Se\n0.785048 0.785048 0.785048 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.574121816878083,
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"volume": 304.95358646085316,
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"formula_full": "Mo6 Se8",
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"formula_anonymous": "A3B4",
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"spacegroup": 148
},
{
"id": "jvasp-21417",
"created_at": "2022-09-04T14:36:53.395438Z",
"updated_at": "2022-09-04T14:36:53.395455Z",
"structure_string": "Sr6 Zn2 Ir2 O12\n1.0\n6.730047 0.035891 -0.193457\n-0.200125 6.727167 -0.193457\n0.034654 0.035891 6.732738\nSr Zn Ir O\n6 2 2 12\ndirect\n0.613751 0.886249 0.249999 Sr\n0.249999 0.613752 0.886248 Sr\n0.886248 0.250000 0.613751 Sr\n0.386248 0.113752 0.750000 Sr\n0.750000 0.386248 0.113751 Sr\n0.113751 0.750000 0.386248 Sr\n0.749999 0.750000 0.749999 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.093921 0.286199 0.959533 O\n0.786199 0.593921 0.459532 O\n0.540467 0.213801 0.406078 O\n0.406078 0.540467 0.213800 O\n0.213800 0.406079 0.540467 O\n0.713801 0.040467 0.906079 O\n0.906079 0.713801 0.040466 O\n0.040466 0.906079 0.713801 O\n0.459532 0.786199 0.593921 O\n0.593921 0.459533 0.786199 O\n0.959533 0.093921 0.286199 O\n0.286199 0.959533 0.093921 O\n",
"nsites": 22,
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"density_atomic": 0.07214053118481273,
"volume": 304.9603272762083,
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"spacegroup": 167
},
{
"id": "jvasp-89265",
"created_at": "2022-09-04T14:35:41.013521Z",
"updated_at": "2022-09-04T14:35:41.013548Z",
"structure_string": "Fe8 Si4 O16\n1.0\n4.927782 -0.000000 0.000000\n-0.000000 6.007871 0.000000\n0.000000 0.000000 10.300966\nFe Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.015799 0.750000 0.725996 Fe\n0.515799 0.250000 0.774004 Fe\n0.984201 0.250000 0.274004 Fe\n0.484201 0.750000 0.225996 Fe\n0.500000 0.000000 0.500000 Fe\n0.569551 0.750000 0.904404 Si\n0.069551 0.250000 0.595596 Si\n0.430448 0.250000 0.095596 Si\n0.930448 0.750000 0.404404 Si\n0.262119 0.750000 0.405947 O\n0.762118 0.250000 0.094053 O\n0.215698 0.466901 0.666205 O\n0.703180 0.750000 0.053085 O\n0.203180 0.250000 0.446915 O\n0.296820 0.250000 0.946915 O\n0.796820 0.750000 0.553085 O\n0.715698 0.966901 0.833796 O\n0.215698 0.033099 0.666205 O\n0.284302 0.466901 0.166205 O\n0.784302 0.533099 0.333795 O\n0.284302 0.033099 0.166205 O\n0.784302 0.966901 0.333795 O\n0.715698 0.533099 0.833796 O\n0.237881 0.750000 0.905948 O\n0.737881 0.250000 0.594053 O\n",
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"volume": 304.9650281851572,
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"formula_full": "Fe8 Si4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-10539",
"created_at": "2022-09-04T14:37:06.338636Z",
"updated_at": "2022-09-04T14:37:06.338659Z",
"structure_string": "K4 Na2 Ga2 P4\n1.0\n5.950265 0.000000 -2.391282\n-1.015191 5.965198 -2.526114\n-0.007192 0.028552 8.580813\nK Na Ga P\n4 2 2 4\ndirect\n0.825469 0.066095 0.650936 K\n0.174533 0.933905 0.349065 K\n0.674532 0.415151 0.349062 K\n0.325470 0.584849 0.650939 K\n0.750002 -0.000000 0.000000 Na\n0.249998 -0.000000 0.000000 Na\n0.250004 0.500000 0.000000 Ga\n0.749997 0.500000 0.000001 Ga\n0.594056 0.795699 0.188111 P\n0.405945 0.204301 0.811889 P\n0.905945 0.607592 0.811888 P\n0.094056 0.392408 0.188113 P\n",
"nsites": 12,
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],
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"density_atomic": 0.03934843804564141,
"volume": 304.9676326689473,
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"formula_full": "K4 Na2 Ga2 P4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 72
},
{
"id": "jvasp-12958",
"created_at": "2022-09-04T14:36:50.743663Z",
"updated_at": "2022-09-04T14:36:50.743674Z",
"structure_string": "Rb1 Cr5 Se8\n1.0\n3.620045 0.000000 -0.699974\n-0.433432 8.758608 -2.241573\n-0.017919 0.015551 9.618175\nRb Cr Se\n1 5 8\ndirect\n0.500001 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n0.296016 0.664538 0.592030 Cr\n0.658289 0.977396 0.316575 Cr\n0.341713 0.022603 0.683426 Cr\n0.703986 0.335462 0.407971 Cr\n0.238233 0.157248 0.476466 Se\n0.425181 0.844462 0.850361 Se\n0.574821 0.155538 0.149640 Se\n0.913249 0.173889 0.826498 Se\n0.086752 0.826111 0.173504 Se\n0.829955 0.508194 0.659908 Se\n0.170047 0.491806 0.340094 Se\n0.761769 0.842752 0.523536 Se\n",
"nsites": 14,
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],
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"formula_full": "Rb1 Cr5 Se8",
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"spacegroup": 12
}
]
}