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{
"id": "jvasp-114542",
"created_at": "2022-09-04T14:38:41.692632Z",
"updated_at": "2022-09-04T14:38:41.692673Z",
"structure_string": "Ba1 Ca1 I1\n1.0\n7.360064 2.740289 0.000000\n2.457088 6.399570 0.000000\n0.000000 0.000000 4.029982\nBa Ca I\n1 1 1\ndirect\n-0.112165 0.046718 0.000000 Ba\n0.477461 -0.113511 0.000000 Ca\n0.013086 0.457762 0.000000 I\n",
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{
"id": "jvasp-110891",
"created_at": "2022-09-04T14:38:37.180745Z",
"updated_at": "2022-09-04T14:38:37.180777Z",
"structure_string": "Yb3 Cd1\n1.0\n4.785988 -0.000000 2.763192\n1.595329 4.512273 2.763192\n-0.000000 -0.000000 5.526383\nYb Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750001 0.749999 0.749999 Yb\n0.500000 0.500000 0.499999 Yb\n0.000000 0.000000 0.000000 Cd\n",
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{
"id": "jvasp-111104",
"created_at": "2022-09-04T14:38:37.183028Z",
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"structure_string": "Ba2 Cd2 Sn2\n1.0\n5.085322 -0.006417 4.222804\n2.371141 4.498692 4.222804\n-0.011677 -0.007035 8.462472\nBa Cd Sn\n2 2 2\ndirect\n0.545569 0.545568 0.705000 Ba\n0.454430 0.454430 0.295000 Ba\n0.158370 0.158369 0.276883 Cd\n0.841630 0.841628 0.723117 Cd\n0.838171 0.838170 0.103312 Sn\n0.161829 0.161828 0.896688 Sn\n",
"nsites": 6,
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"elements": [
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"density": 6.306470260095228,
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"volume": 194.0300271871569,
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"spacegroup": 12
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{
"id": "jvasp-110802",
"created_at": "2022-09-04T14:38:37.184544Z",
"updated_at": "2022-09-04T14:38:37.184569Z",
"structure_string": "Hg6 Pd2\n1.0\n5.980484 -0.000000 0.000000\n-2.990242 5.179251 0.000000\n0.000000 0.000000 5.371174\nHg Pd\n6 2\ndirect\n0.830946 0.169054 0.749999 Hg\n0.338107 0.169054 0.749999 Hg\n0.830946 0.661893 0.749999 Hg\n0.169054 0.830946 0.250000 Hg\n0.661893 0.830946 0.250000 Hg\n0.169054 0.338107 0.250000 Hg\n0.666666 0.333333 0.250000 Pd\n0.333333 0.666667 0.749999 Pd\n",
"nsites": 8,
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"density": 14.136971097659732,
"density_atomic": 0.048085869554542936,
"volume": 166.36904092845288,
"volume_molar": 12.523722282216804,
"formula_full": "Hg6 Pd2",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-110722",
"created_at": "2022-09-04T14:38:37.811556Z",
"updated_at": "2022-09-04T14:38:37.811571Z",
"structure_string": "Rb2 Y1 Hg1 Cl6\n1.0\n6.719801 -0.000000 3.879679\n2.239934 6.335489 3.879679\n-0.000000 -0.000000 7.759358\nRb Y Hg Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.761888 0.238112 0.238112 Cl\n0.238112 0.238112 0.761888 Cl\n0.238112 0.761888 0.761889 Cl\n0.238112 0.761888 0.238112 Cl\n0.761888 0.238112 0.761888 Cl\n0.761887 0.761888 0.238113 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Hg-Rb-Y",
"density": 3.3837498516895947,
"density_atomic": 0.03027175898390151,
"volume": 330.3408964546127,
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"formula_full": "Rb2 Y1 Hg1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-26790",
"created_at": "2022-09-04T14:38:31.020344Z",
"updated_at": "2022-09-04T14:38:31.020362Z",
"structure_string": "Sr8 Br12 O2\n1.0\n4.938816 -8.554281 -0.000000\n4.938816 8.554281 0.000000\n0.000000 -0.000000 7.546334\nSr Br O\n8 12 2\ndirect\n0.800061 0.600121 0.998559 Sr\n0.399880 0.199940 0.998559 Sr\n0.666667 0.333333 0.583251 Sr\n0.199940 0.800061 0.498560 Sr\n0.600121 0.800061 0.498560 Sr\n0.199940 0.399880 0.498560 Sr\n0.333333 0.666667 0.083251 Sr\n0.800061 0.199940 0.998559 Sr\n0.862604 0.137396 0.611982 Br\n0.466325 0.533675 0.794087 Br\n0.137396 0.274793 0.111982 Br\n0.274793 0.137396 0.611982 Br\n0.932652 0.466326 0.294087 Br\n0.067349 0.533675 0.794087 Br\n0.533675 0.466325 0.294087 Br\n0.725208 0.862605 0.111982 Br\n0.137396 0.862604 0.111982 Br\n0.466326 0.932652 0.794087 Br\n0.533675 0.067349 0.294087 Br\n0.862605 0.725208 0.611982 Br\n0.333333 0.666667 0.398157 O\n0.666667 0.333333 0.898157 O\n",
"nsites": 22,
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"elements": [
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"volume": 637.6353375748732,
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"formula_full": "Sr8 Br12 O2",
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"formula_anonymous": "AB4C6",
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"spacegroup": 186
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{
"id": "jvasp-21453",
"created_at": "2022-09-04T14:38:31.608318Z",
"updated_at": "2022-09-04T14:38:31.608350Z",
"structure_string": "K2 Rb4 Y2 F12\n1.0\n0.000000 6.487172 -0.008132\n6.657397 0.000000 0.000000\n0.000000 -6.432889 -9.205807\nK Rb Y F\n2 4 2 12\ndirect\n0.500000 0.500000 -0.000000 K\n0.500000 0.000000 0.500000 K\n0.736171 0.454230 0.748756 Rb\n0.736171 0.045770 0.248756 Rb\n0.263829 0.954231 0.751244 Rb\n0.263829 0.545770 0.251244 Rb\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.863213 0.464658 0.272689 F\n0.136787 0.964658 0.227311 F\n0.313822 0.815224 0.042161 F\n0.686178 0.315224 0.457839 F\n0.686178 0.184776 0.957839 F\n0.232802 0.268302 0.052696 F\n0.767197 0.731698 0.947304 F\n0.232803 0.231698 0.552696 F\n0.863213 0.035343 0.772689 F\n0.767197 0.768302 0.447304 F\n0.313822 0.684777 0.542162 F\n0.136787 0.535343 0.727311 F\n",
"nsites": 20,
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"elements": [
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"Rb",
"Y",
"F"
],
"chemical_system": "F-K-Rb-Y",
"density": 3.446305022928277,
"density_atomic": 0.05026063849330701,
"volume": 397.92570487665637,
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"formula_full": "K2 Rb4 Y2 F12",
"formula_reduced": "KRb2YF6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-102801",
"created_at": "2022-09-04T14:38:46.959879Z",
"updated_at": "2022-09-04T14:38:46.959916Z",
"structure_string": "Ba1 Sr4\n1.0\n4.196868 -0.003157 16.969288\n2.064623 3.653908 16.969288\n-0.005414 -0.003157 17.480572\nBa Sr\n1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.598518 0.598517 0.598518 Sr\n0.199520 0.199519 0.199519 Sr\n0.800482 0.800480 0.800481 Sr\n0.401483 0.401482 0.401483 Sr\n",
"nsites": 5,
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"elements": [
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"density": 3.015404255609237,
"density_atomic": 0.018613087636972486,
"volume": 268.6281877310967,
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"formula_full": "Ba1 Sr4",
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"formula_anonymous": "AB4",
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"spacegroup": 166
},
{
"id": "jvasp-110327",
"created_at": "2022-09-04T14:38:38.238137Z",
"updated_at": "2022-09-04T14:38:38.238159Z",
"structure_string": "Ac2 Cd1 Hg1\n1.0\n4.950704 0.000000 2.858291\n1.650234 4.667568 2.858291\n-0.000000 -0.000000 5.716581\nAc Cd Hg\n2 1 1\ndirect\n0.749999 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.499999 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
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"density": 9.64164310294381,
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"volume": 132.09731069929327,
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"formula_full": "Ac2 Cd1 Hg1",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-118781",
"created_at": "2022-09-04T14:38:46.967193Z",
"updated_at": "2022-09-04T14:38:46.967227Z",
"structure_string": "Na2 Cu1\n1.0\n3.598424 0.000000 0.000000\n0.000000 2.809529 0.000000\n0.000000 0.000000 7.324569\nNa Cu\n2 1\ndirect\n-0.033293 0.000000 0.717761 Na\n-0.033293 0.000000 0.282240 Na\n0.466585 0.000000 0.000000 Cu\n",
"nsites": 3,
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{
"id": "jvasp-109934",
"created_at": "2022-09-04T14:38:37.234744Z",
"updated_at": "2022-09-04T14:38:37.234763Z",
"structure_string": "Cd1 In3\n1.0\n4.620668 -0.000000 2.667744\n1.540223 4.356407 2.667744\n-0.000000 -0.000000 5.335488\nCd In\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.749999 In\n0.500000 0.500000 0.499999 In\n",
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{
"id": "jvasp-110665",
"created_at": "2022-09-04T14:38:37.204880Z",
"updated_at": "2022-09-04T14:38:37.204903Z",
"structure_string": "K3 In1 F6\n1.0\n5.567154 -0.000000 3.214198\n1.855718 5.248763 3.214198\n-0.000000 -0.000000 6.428395\nK In F\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 In\n0.770491 0.229508 0.229509 F\n0.229508 0.229508 0.770493 F\n0.229509 0.770491 0.770493 F\n0.229509 0.770491 0.229509 F\n0.770491 0.229508 0.770493 F\n0.770492 0.770491 0.229509 F\n",
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}