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{
"id": "jvasp-116525",
"created_at": "2022-09-04T14:38:43.515976Z",
"updated_at": "2022-09-04T14:38:43.516004Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n8.180117 -0.085363 0.000000\n-6.977048 4.271114 0.000000\n-0.000000 -0.000000 10.107012\nK Hg Br O\n2 2 6 2\ndirect\n0.758758 0.241243 0.329572 K\n0.241242 0.758757 0.829571 K\n-0.000010 0.000010 0.579827 Hg\n0.000010 -0.000010 0.079827 Hg\n0.844917 0.155084 0.632369 Br\n0.155083 0.844915 0.132369 Br\n0.845001 0.155000 0.026794 Br\n0.154999 0.845000 0.526794 Br\n0.539450 0.460550 0.829571 Br\n0.460550 0.539450 0.329571 Br\n0.346808 0.653192 0.329566 O\n0.653192 0.346808 0.829565 O\n",
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],
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{
"id": "jvasp-113657",
"created_at": "2022-09-04T14:38:48.095141Z",
"updated_at": "2022-09-04T14:38:48.095163Z",
"structure_string": "K1 Zn1\n1.0\n3.369300 -1.861223 -0.277971\n3.703029 -8.864144 -1.033822\n1.671391 -4.437697 -3.497895\nK Zn\n1 1\ndirect\n0.163979 0.884663 0.156687 K\n0.664051 0.384615 0.156732 Zn\n",
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{
"id": "jvasp-114772",
"created_at": "2022-09-04T14:38:43.597795Z",
"updated_at": "2022-09-04T14:38:43.597830Z",
"structure_string": "Na3 Cl1 O1\n1.0\n4.481476 -0.000000 0.000000\n-0.000000 4.481476 -0.000000\n0.000000 -0.000000 4.481476\nNa Cl O\n3 1 1\ndirect\n0.500001 0.000000 0.000000 Na\n0.000000 0.000000 0.500001 Na\n0.000000 0.500001 0.000000 Na\n0.500001 0.500001 0.500001 Cl\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"density_atomic": 0.05555290567301895,
"volume": 90.00429301447701,
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"formula_full": "Na3 Cl1 O1",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-110876",
"created_at": "2022-09-04T14:38:48.015448Z",
"updated_at": "2022-09-04T14:38:48.015482Z",
"structure_string": "Tl3 Zn1\n1.0\n4.341453 -0.090395 -3.967177\n-0.903764 4.247304 -3.967177\n0.074755 0.090395 5.880571\nTl Zn\n3 1\ndirect\n0.750000 0.249999 0.499999 Tl\n0.250001 0.750000 0.500000 Tl\n0.500000 0.499999 -0.000001 Tl\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Tl-Zn",
"density": 10.140003275361869,
"density_atomic": 0.03599659634687147,
"volume": 111.12161720666815,
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"formula_full": "Tl3 Zn1",
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"spacegroup": 139
},
{
"id": "jvasp-112764",
"created_at": "2022-09-04T14:38:43.616542Z",
"updated_at": "2022-09-04T14:38:43.616550Z",
"structure_string": "Mg2 Co2 F10\n1.0\n4.786126 0.008383 1.759759\n1.001834 4.680107 1.759759\n-0.023392 -0.018948 7.053535\nMg Co F\n2 2 10\ndirect\n0.534566 0.465434 0.750000 Mg\n0.465435 0.534565 0.250000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 -0.000000 0.500000 Co\n0.102090 0.897910 0.250000 F\n0.897910 0.102090 0.749999 F\n0.199851 0.285130 0.367184 F\n0.714870 0.800150 0.132816 F\n0.722582 0.327452 0.032464 F\n0.672548 0.277418 0.467536 F\n0.277418 0.672547 0.967535 F\n0.327452 0.722582 0.532464 F\n0.285130 0.199850 0.867184 F\n0.800150 0.714870 0.632815 F\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.08846454707891699,
"volume": 158.25548722372312,
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"formula_full": "Mg2 Co2 F10",
"formula_reduced": "MgCoF5",
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"spacegroup": 15
},
{
"id": "jvasp-110766",
"created_at": "2022-09-04T14:38:48.064864Z",
"updated_at": "2022-09-04T14:38:48.064886Z",
"structure_string": "Cd6 Pt2\n1.0\n6.041019 0.000000 0.000000\n-3.020509 5.231676 0.000000\n0.000000 0.000000 4.853782\nCd Pt\n6 2\ndirect\n0.170984 0.341967 0.250000 Cd\n0.658033 0.829017 0.250000 Cd\n0.170984 0.829017 0.250000 Cd\n0.829017 0.658034 0.750000 Cd\n0.341967 0.170984 0.750000 Cd\n0.829017 0.170984 0.750000 Cd\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333334 0.250000 Pt\n",
"nsites": 8,
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"elements": [
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"density": 11.524394607083368,
"density_atomic": 0.0521505242339618,
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"formula_full": "Cd6 Pt2",
"formula_reduced": "Cd3Pt",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-114778",
"created_at": "2022-09-04T14:38:43.639784Z",
"updated_at": "2022-09-04T14:38:43.639814Z",
"structure_string": "Rb1 Na1 Cl1\n1.0\n5.321951 -0.031492 0.000000\n0.037726 6.398634 0.000000\n0.000000 0.000000 4.327635\nRb Na Cl\n1 1 1\ndirect\n-0.075915 0.450431 0.000000 Rb\n0.423978 -0.049553 0.000000 Na\n-0.076036 -0.049559 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"Cl"
],
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"density": 1.6215034292992594,
"density_atomic": 0.0203562294547767,
"volume": 147.37503360653236,
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"formula_full": "Rb1 Na1 Cl1",
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"formula_anonymous": "ABC",
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"spacegroup": 47
},
{
"id": "jvasp-114049",
"created_at": "2022-09-04T14:38:48.071501Z",
"updated_at": "2022-09-04T14:38:48.071531Z",
"structure_string": "Ba1 Sb1 I2\n1.0\n4.339007 0.000000 0.000000\n0.000000 5.226241 0.000000\n0.000000 0.000000 7.086516\nBa Sb I\n1 1 2\ndirect\n0.500001 0.500000 0.739581 Ba\n0.000000 0.000000 0.549915 Sb\n0.000000 0.000000 0.958900 I\n0.500001 0.500000 0.251603 I\n",
"nsites": 4,
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"elements": [
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"Sb",
"I"
],
"chemical_system": "Ba-I-Sb",
"density": 5.299877155178764,
"density_atomic": 0.024891291789304923,
"volume": 160.69877103440191,
"volume_molar": 24.193765478204483,
"formula_full": "Ba1 Sb1 I2",
"formula_reduced": "BaSbI2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 25
},
{
"id": "jvasp-110698",
"created_at": "2022-09-04T14:38:47.992484Z",
"updated_at": "2022-09-04T14:38:47.992513Z",
"structure_string": "Rb2 As1 Au1 F6\n1.0\n5.504026 -0.000000 3.177751\n1.834675 5.189245 3.177751\n-0.000000 -0.000000 6.355501\nRb As Au F\n2 1 1 6\ndirect\n0.750001 0.750001 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.500001 0.500000 0.499999 Au\n0.771558 0.228443 0.228442 F\n0.228443 0.228443 0.771557 F\n0.228443 0.771558 0.771557 F\n0.228443 0.771558 0.228441 F\n0.771558 0.228443 0.771557 F\n0.771559 0.771558 0.228441 F\n",
"nsites": 10,
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"elements": [
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"Au",
"F"
],
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"density": 5.09360128937371,
"density_atomic": 0.05508908465441001,
"volume": 181.52416332079093,
"volume_molar": 10.93164062859032,
"formula_full": "Rb2 As1 Au1 F6",
"formula_reduced": "Rb2AsAuF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-114950",
"created_at": "2022-09-04T14:38:43.839516Z",
"updated_at": "2022-09-04T14:38:43.839545Z",
"structure_string": "Ga2 I1\n1.0\n6.325795 0.000000 1.024562\n0.000000 3.691627 0.000000\n1.026673 0.000000 4.673763\nGa I\n2 1\ndirect\n-0.095275 0.000000 -0.016369 Ga\n0.029110 0.000000 0.422193 Ga\n0.466165 0.000000 -0.005824 I\n",
"nsites": 3,
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"elements": [
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"density": 4.201807026218559,
"density_atomic": 0.02850065182951206,
"volume": 105.2607504539085,
"volume_molar": 21.129835191222362,
"formula_full": "Ga2 I1",
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"spacegroup": 38
},
{
"id": "jvasp-116561",
"created_at": "2022-09-04T14:38:43.894452Z",
"updated_at": "2022-09-04T14:38:43.894474Z",
"structure_string": "Ce6 Mg23 Sn1\n1.0\n8.859053 0.000000 5.114777\n2.953018 8.352395 5.114777\n-0.000000 -0.000000 10.229553\nCe Mg Sn\n6 23 1\ndirect\n0.781293 0.781293 0.218707 Ce\n0.218707 0.781293 0.218707 Ce\n0.781293 0.218707 0.218707 Ce\n0.218707 0.218707 0.781293 Ce\n0.781293 0.218707 0.781293 Ce\n0.218707 0.781293 0.781293 Ce\n0.376939 0.869181 0.376939 Mg\n0.869181 0.376940 0.376940 Mg\n0.376939 0.376940 0.376939 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.376939 0.376940 0.869181 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.623060 0.623061 0.623061 Mg\n0.623060 0.623061 0.130820 Mg\n0.623060 0.130819 0.623061 Mg\n0.500000 0.500000 0.500000 Mg\n0.166481 0.166481 0.166481 Mg\n0.500555 0.166481 0.166482 Mg\n0.166481 0.500555 0.166481 Mg\n0.166481 0.166481 0.500555 Mg\n0.833518 0.833519 0.833519 Mg\n0.499445 0.833519 0.833519 Mg\n0.833518 0.499445 0.833519 Mg\n0.833518 0.833519 0.499445 Mg\n0.130819 0.623061 0.623060 Mg\n0.000000 0.000000 0.000000 Sn\n",
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],
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"formula_full": "Ce6 Mg23 Sn1",
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},
{
"id": "jvasp-113115",
"created_at": "2022-09-04T14:38:43.953628Z",
"updated_at": "2022-09-04T14:38:43.953657Z",
"structure_string": "Ca10 Ge6 F1\n1.0\n6.946303 -0.034467 -5.845218\n-1.526603 6.776562 -5.845218\n0.027706 0.034467 9.078377\nCa Ge F\n10 6 1\ndirect\n0.250000 0.750000 0.500000 Ca\n0.230916 0.230915 0.665571 Ca\n0.068583 0.714115 -0.000000 Ca\n0.714115 0.068583 -0.000001 Ca\n0.285885 0.285885 0.354469 Ca\n0.565345 0.565344 0.334429 Ca\n0.434655 0.769084 -0.000001 Ca\n0.769085 0.434655 -0.000001 Ca\n0.750000 0.250000 0.500000 Ca\n0.931417 0.931416 0.645531 Ca\n0.633999 0.633999 0.761796 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 -0.000000 0.500000 Ge\n0.127797 0.366001 -0.000000 Ge\n0.366001 0.127797 -0.000000 Ge\n0.872203 0.872202 0.238203 Ge\n0.500000 0.500000 -0.000001 F\n",
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}
]
}