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{
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{
"id": "jvasp-109526",
"created_at": "2022-09-04T14:38:07.626842Z",
"updated_at": "2022-09-04T14:38:07.626871Z",
"structure_string": "Ga2 Ni6\n1.0\n5.071582 0.000000 0.000000\n-2.535792 4.392118 0.000000\n-0.000000 0.000000 4.077073\nGa Ni\n2 6\ndirect\n0.333334 0.666667 0.749999 Ga\n0.666667 0.333333 0.250000 Ga\n0.164497 0.328994 0.250000 Ni\n0.671006 0.835503 0.250000 Ni\n0.164497 0.835503 0.250000 Ni\n0.835503 0.671006 0.749999 Ni\n0.328994 0.164497 0.749999 Ni\n0.835503 0.164497 0.749999 Ni\n",
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{
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"structure_string": "K1 Ge1\n1.0\n-3.373657 -3.373657 0.000000\n-3.373657 -0.000000 -3.373657\n0.000000 -3.373657 -3.373657\nK Ge\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500001 0.500001 0.500001 Ge\n",
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{
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"structure_string": "Sr1 Sb1 O1\n1.0\n5.216068 0.071052 0.000000\n-0.062049 4.499226 0.000000\n0.000000 0.000000 3.637474\nSr Sb O\n1 1 1\ndirect\n-0.143056 0.415095 0.000000 Sr\n0.383369 -0.084992 0.000000 Sb\n-0.005309 -0.084881 0.000000 O\n",
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"spacegroup": 25
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{
"id": "jvasp-98092",
"created_at": "2022-09-04T14:35:53.694121Z",
"updated_at": "2022-09-04T14:35:53.694149Z",
"structure_string": "Tl12 Si4 Te12\n1.0\n9.490796 0.022732 1.092695\n1.833202 9.612872 0.154233\n-0.002627 0.011014 10.592237\nTl Si Te\n12 4 12\ndirect\n0.098169 0.962092 0.646418 Tl\n0.486607 0.618674 0.645443 Tl\n0.196220 0.150570 0.158030 Tl\n0.641738 0.220535 0.916234 Tl\n0.803780 0.849430 0.841970 Tl\n0.683360 0.712386 0.239001 Tl\n0.098132 0.568549 0.344504 Tl\n0.358262 0.779465 0.083766 Tl\n0.316640 0.287613 0.760999 Tl\n0.901868 0.431450 0.655496 Tl\n0.513394 0.381325 0.354558 Tl\n0.901831 0.037907 0.353583 Tl\n0.574861 0.982049 0.582260 Si\n0.425139 0.017950 0.417740 Si\n0.087786 0.570804 0.985199 Si\n0.912214 0.429195 0.014802 Si\n0.311877 0.442685 0.077306 Te\n0.318756 0.798070 0.406388 Te\n0.127351 0.619549 0.748180 Te\n0.221633 0.225939 0.472997 Te\n0.002850 0.201733 0.894829 Te\n0.778367 0.774060 0.527004 Te\n0.681244 0.201929 0.593613 Te\n0.580309 0.067418 0.216730 Te\n0.688123 0.557315 0.922694 Te\n0.872649 0.380450 0.251820 Te\n0.419691 0.932582 0.783270 Te\n0.997150 0.798266 0.105171 Te\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Si-Te-Tl",
"density": 7.041479412923173,
"density_atomic": 0.028986640636196548,
"volume": 965.9622289943976,
"volume_molar": 20.77557325659863,
"formula_full": "Tl12 Si4 Te12",
"formula_reduced": "Tl3SiTe3",
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"spacegroup": 2
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{
"id": "jvasp-18525",
"created_at": "2022-09-04T14:37:15.362828Z",
"updated_at": "2022-09-04T14:37:15.362840Z",
"structure_string": "Rb2 W1 Br6\n1.0\n6.530270 -0.000000 3.770253\n2.176757 6.156798 3.770253\n0.000000 0.000000 7.540507\nRb W Br\n2 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 W\n0.238698 0.761302 0.761301 Br\n0.238698 0.761302 0.238698 Br\n0.761302 0.238698 0.761302 Br\n0.761302 0.238698 0.238698 Br\n0.761302 0.761302 0.238697 Br\n0.238698 0.238698 0.761302 Br\n",
"nsites": 9,
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"elements": [
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"formula_full": "Rb2 W1 Br6",
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{
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"created_at": "2022-09-04T14:37:40.350278Z",
"updated_at": "2022-09-04T14:37:40.350307Z",
"structure_string": "Mn4 F8\n1.0\n4.705491 -0.000000 0.000000\n-0.000000 4.744235 0.000000\n0.000000 0.000000 5.592879\nMn F\n4 8\ndirect\n0.500000 0.750001 0.374803 Mn\n0.000000 0.250000 0.125197 Mn\n0.500000 0.250000 0.625197 Mn\n0.000000 0.750001 0.874803 Mn\n0.755151 0.084447 0.374072 F\n0.255151 0.915554 0.125928 F\n0.744849 0.584447 0.125928 F\n0.244849 0.415554 0.374072 F\n0.755151 0.584447 0.625929 F\n0.255151 0.415554 0.874072 F\n0.744849 0.084447 0.874072 F\n0.244849 0.915554 0.625929 F\n",
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"volume": 124.85517964432889,
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"formula_full": "Mn4 F8",
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"spacegroup": 60
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{
"id": "jvasp-64046",
"created_at": "2022-09-04T14:35:43.763966Z",
"updated_at": "2022-09-04T14:35:43.763995Z",
"structure_string": "Ba4 Li1 Rh1\n1.0\n0.000000 4.934622 4.934622\n4.934622 -0.000000 4.934622\n4.934622 4.934622 0.000000\nBa Li Rh\n4 1 1\ndirect\n0.120911 0.626363 0.626363 Ba\n0.626363 0.626363 0.626363 Ba\n0.626363 0.120911 0.626363 Ba\n0.626363 0.626363 0.120911 Ba\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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"density_atomic": 0.02496661032130034,
"volume": 240.32096959838722,
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"formula_full": "Ba4 Li1 Rh1",
"formula_reduced": "Ba4LiRh",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66207",
"created_at": "2022-09-04T14:35:42.526234Z",
"updated_at": "2022-09-04T14:35:42.526263Z",
"structure_string": "Ba1 Bi1 Sb1\n1.0\n-0.000000 3.992619 3.992619\n3.992619 -0.000000 3.992619\n3.992619 3.992619 -0.000000\nBa Bi Sb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 3,
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"density_atomic": 0.02356772443803575,
"volume": 127.29273069564262,
"volume_molar": 25.552491399131085,
"formula_full": "Ba1 Bi1 Sb1",
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"spacegroup": 216
},
{
"id": "jvasp-73382",
"created_at": "2022-09-04T14:35:54.876133Z",
"updated_at": "2022-09-04T14:35:54.876155Z",
"structure_string": "Be1 Sn2 Br2\n1.0\n-2.104311 2.104311 8.581944\n2.104311 -2.104311 8.581944\n2.104311 2.104311 -8.581944\nBe Sn Br\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.599409 0.599409 0.000000 Br\n0.400590 0.400590 0.000000 Br\n",
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"formula_full": "Be1 Sn2 Br2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-93085",
"created_at": "2022-09-04T14:35:46.427157Z",
"updated_at": "2022-09-04T14:35:46.427174Z",
"structure_string": "Mg6 Si1 Mo1\n1.0\n6.081900 0.019475 0.000000\n-3.024084 5.276817 0.000000\n0.000000 0.000000 4.761355\nMg Si Mo\n6 1 1\ndirect\n0.172078 0.845196 0.250000 Mg\n0.654805 0.327923 0.250000 Mg\n0.667529 0.832473 0.250000 Mg\n0.328278 0.665594 0.749999 Mg\n0.834408 0.171723 0.749999 Mg\n0.831390 0.668612 0.749999 Mg\n0.190925 0.309076 0.250000 Si\n0.320593 0.179408 0.749999 Mo\n",
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{
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"created_at": "2022-09-04T14:37:56.375119Z",
"updated_at": "2022-09-04T14:37:56.375139Z",
"structure_string": "K6 Ir2\n1.0\n3.706248 -6.419410 -0.000000\n3.706248 6.419410 -0.000000\n-0.000000 0.000000 5.474243\nK Ir\n6 2\ndirect\n0.185847 0.371695 0.250000 K\n0.628305 0.814153 0.250000 K\n0.185847 0.814153 0.250000 K\n0.814153 0.628305 0.750000 K\n0.371695 0.185847 0.750000 K\n0.814153 0.185847 0.750000 K\n0.333333 0.666667 0.750000 Ir\n0.666667 0.333333 0.250000 Ir\n",
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{
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