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{
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"results": [
{
"id": "jvasp-95115",
"created_at": "2022-09-04T14:36:17.908056Z",
"updated_at": "2022-09-04T14:36:17.908087Z",
"structure_string": "Tl10 Hg3 Cl16\n1.0\n8.001061 0.000001 -2.695372\n-0.908009 7.949371 -2.695372\n0.033118 0.037115 13.321346\nTl Hg Cl\n10 3 16\ndirect\n0.455759 0.922986 0.178150 Tl\n0.264100 0.264100 0.528199 Tl\n0.922986 0.722390 0.178150 Tl\n0.077014 0.277609 0.821850 Tl\n0.744838 0.544240 0.821851 Tl\n0.722390 0.255162 0.178150 Tl\n0.735900 0.735899 0.471801 Tl\n0.277609 0.744837 0.821851 Tl\n0.255162 0.455759 0.178150 Tl\n0.544241 0.077013 0.821850 Tl\n0.000000 0.000000 0.000000 Hg\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.512572 0.348830 0.369466 Cl\n0.600225 0.600225 0.200451 Cl\n0.143105 0.979364 0.630535 Cl\n0.149053 0.671921 0.000000 Cl\n0.671921 0.850947 0.000000 Cl\n0.100449 0.100449 0.200898 Cl\n0.020635 0.512571 0.369466 Cl\n0.487428 0.651169 0.630535 Cl\n0.651170 0.143105 0.630535 Cl\n0.979364 0.487428 0.630535 Cl\n0.856895 0.020635 0.369466 Cl\n0.850947 0.328079 0.000000 Cl\n0.328079 0.149053 0.000000 Cl\n0.399775 0.399774 0.799549 Cl\n0.348830 0.856894 0.369466 Cl\n0.899551 0.899550 0.799102 Cl\n",
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"volume": 848.883795879674,
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"formula_full": "Tl10 Hg3 Cl16",
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"formula_anonymous": "A3B10C16",
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"spacegroup": 87
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{
"id": "jvasp-32829",
"created_at": "2022-09-04T14:36:37.572015Z",
"updated_at": "2022-09-04T14:36:37.572044Z",
"structure_string": "Pb4 I4 Br4\n1.0\n4.454967 0.000000 0.000000\n-0.000000 8.731626 0.000000\n0.000000 0.000000 10.567566\nPb I Br\n4 4 4\ndirect\n0.750000 0.163592 0.844643 Pb\n0.250000 0.836409 0.155357 Pb\n0.250000 0.336408 0.344643 Pb\n0.750000 0.663592 0.655357 Pb\n0.250000 0.997998 0.670126 I\n0.750000 0.502003 0.170126 I\n0.750000 0.002002 0.329874 I\n0.250000 0.497998 0.829875 I\n0.750000 0.341652 0.553474 Br\n0.250000 0.658348 0.446526 Br\n0.750000 0.841652 0.946526 Br\n0.250000 0.158348 0.053475 Br\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Br-I-Pb",
"density": 6.689655131398063,
"density_atomic": 0.029192188882795633,
"volume": 411.06886668139435,
"volume_molar": 20.629288143408594,
"formula_full": "Pb4 I4 Br4",
"formula_reduced": "PbIBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-100079",
"created_at": "2022-09-04T14:36:35.870472Z",
"updated_at": "2022-09-04T14:36:35.870488Z",
"structure_string": "K2 Li1 Eu1 Cl6\n1.0\n6.302756 0.000000 3.638898\n2.100918 5.942296 3.638898\n-0.000000 -0.000000 7.277796\nK Li Eu Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Eu\n0.742677 0.257323 0.257323 Cl\n0.257323 0.257323 0.742677 Cl\n0.257323 0.742677 0.742677 Cl\n0.257323 0.742677 0.257323 Cl\n0.742677 0.257323 0.742677 Cl\n0.742677 0.742677 0.257323 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Eu-K-Li",
"density": 2.740329707083968,
"density_atomic": 0.03668726580738631,
"volume": 272.57414200615307,
"volume_molar": 16.414798506972826,
"formula_full": "K2 Li1 Eu1 Cl6",
"formula_reduced": "K2LiEuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-100036",
"created_at": "2022-09-04T14:36:37.526932Z",
"updated_at": "2022-09-04T14:36:37.526959Z",
"structure_string": "Ba1 Cd3 Ga1\n1.0\n4.551755 0.084831 -5.039247\n-0.611787 4.511253 -5.039247\n-0.072721 -0.084831 6.790229\nBa Cd Ga\n1 3 1\ndirect\n0.003467 0.003467 -0.000000 Ba\n0.743990 0.243989 0.500000 Cd\n0.243989 0.743989 0.499999 Cd\n0.388327 0.388326 -0.000000 Cd\n0.620227 0.620227 -0.000001 Ga\n",
"nsites": 5,
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"elements": [
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"Cd",
"Ga"
],
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"density": 6.647843912548046,
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"volume": 135.95433296505152,
"volume_molar": 16.374722600948967,
"formula_full": "Ba1 Cd3 Ga1",
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"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-102212",
"created_at": "2022-09-04T14:36:35.863967Z",
"updated_at": "2022-09-04T14:36:35.864003Z",
"structure_string": "Dy2 Cd2 In2\n1.0\n4.835465 -0.000000 0.000000\n-2.417733 4.187636 0.000000\n0.000000 -0.000000 7.438966\nDy Cd In\n2 2 2\ndirect\n0.000000 0.000000 0.263154 Dy\n0.000000 0.000000 0.736847 Dy\n0.333334 0.666668 0.474215 Cd\n0.666668 0.333333 0.525786 Cd\n0.666668 0.333333 0.943396 In\n0.333334 0.666668 0.056605 In\n",
"nsites": 6,
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],
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"density": 8.592550113648487,
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"volume": 150.6328671529063,
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"formula_full": "Dy2 Cd2 In2",
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"formula_anonymous": "ABC",
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"spacegroup": 164
},
{
"id": "jvasp-103209",
"created_at": "2022-09-04T14:36:34.529615Z",
"updated_at": "2022-09-04T14:36:34.529647Z",
"structure_string": "Rb3 Au1 F6\n1.0\n5.768280 -0.000000 3.330318\n1.922760 5.438386 3.330318\n-0.000000 -0.000000 6.660636\nRb Au F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750001 0.750001 Rb\n0.500000 0.500000 0.500001 Rb\n0.000000 0.000000 0.000000 Au\n0.226100 0.226100 0.773900 F\n0.226100 0.773900 0.773900 F\n0.773900 0.773900 0.226101 F\n0.226100 0.773900 0.226100 F\n0.773900 0.226100 0.773901 F\n0.773900 0.226100 0.226101 F\n",
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"density": 4.508956500011848,
"density_atomic": 0.04785947573696331,
"volume": 208.94503849060553,
"volume_molar": 12.582964328940443,
"formula_full": "Rb3 Au1 F6",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-87038",
"created_at": "2022-09-04T14:36:17.924268Z",
"updated_at": "2022-09-04T14:36:17.924292Z",
"structure_string": "Ba2 Zr2 F12\n1.0\n5.430218 0.000000 0.000000\n-0.000000 6.450863 -2.684855\n0.000000 -0.090230 6.986698\nBa Zr F\n2 2 12\ndirect\n0.432840 0.750000 0.250000 Ba\n0.567160 0.250000 0.750000 Ba\n0.000000 0.750000 0.750001 Zr\n0.000000 0.250000 0.250000 Zr\n0.752896 0.435315 0.180011 F\n0.752896 0.064684 0.319989 F\n0.247104 0.180011 0.435316 F\n0.247104 0.319989 0.064685 F\n0.834170 0.437481 0.562519 F\n0.834170 0.062519 0.937481 F\n0.165831 0.562519 0.437482 F\n0.165831 0.937481 0.062519 F\n0.752896 0.680010 0.935316 F\n0.752896 0.819989 0.564685 F\n0.247104 0.935315 0.680011 F\n0.247104 0.564684 0.819990 F\n",
"nsites": 16,
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"elements": [
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"density": 4.673322788130192,
"density_atomic": 0.06572847796915168,
"volume": 243.4256884437408,
"volume_molar": 9.162148502550703,
"formula_full": "Ba2 Zr2 F12",
"formula_reduced": "BaZrF6",
"formula_anonymous": "ABC6",
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"spacegroup": 67
},
{
"id": "jvasp-18818",
"created_at": "2022-09-04T14:36:35.791983Z",
"updated_at": "2022-09-04T14:36:35.791993Z",
"structure_string": "Ca2 Zn2 Sn2\n1.0\n2.337434 -4.048553 -0.000000\n2.337434 4.048553 -0.000000\n0.000000 0.000000 7.560470\nCa Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.755287 Ca\n0.000000 0.000000 0.255287 Ca\n0.333332 0.666666 0.943004 Zn\n0.666666 0.333332 0.443004 Zn\n0.333332 0.666666 0.535909 Sn\n0.666666 0.333332 0.035909 Sn\n",
"nsites": 6,
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"formula_full": "Ca2 Zn2 Sn2",
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"formula_anonymous": "ABC",
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"spacegroup": 186
},
{
"id": "jvasp-101479",
"created_at": "2022-09-04T14:36:35.856386Z",
"updated_at": "2022-09-04T14:36:35.856407Z",
"structure_string": "K1 Na2 Al1 F6\n1.0\n5.186480 -0.000000 2.994416\n1.728827 4.889860 2.994416\n-0.000000 -0.000000 5.988831\nK Na Al F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750001 Na\n0.000000 0.000000 0.000000 Al\n0.214286 0.214285 0.785715 F\n0.214286 0.785715 0.785715 F\n0.785715 0.785715 0.214286 F\n0.214286 0.785715 0.214286 F\n0.785715 0.214285 0.785715 F\n0.785715 0.214285 0.214286 F\n",
"nsites": 10,
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"density": 2.4713942227047507,
"density_atomic": 0.06583984647356075,
"volume": 151.8837077485545,
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"formula_full": "K1 Na2 Al1 F6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-103575",
"created_at": "2022-09-04T14:36:44.294905Z",
"updated_at": "2022-09-04T14:36:44.294925Z",
"structure_string": "K1 Rb2 Au1 Cl6\n1.0\n6.589548 -0.000000 3.804477\n2.196516 6.212685 3.804477\n-0.000000 -0.000000 7.608954\nK Rb Au Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Au\n0.767695 0.232306 0.232306 Cl\n0.232306 0.232306 0.767694 Cl\n0.232306 0.767695 0.767694 Cl\n0.232306 0.767695 0.232305 Cl\n0.767695 0.232306 0.767694 Cl\n0.767695 0.767695 0.232306 Cl\n",
"nsites": 10,
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"formula_full": "K1 Rb2 Au1 Cl6",
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},
{
"id": "jvasp-103162",
"created_at": "2022-09-04T14:36:44.316672Z",
"updated_at": "2022-09-04T14:36:44.316693Z",
"structure_string": "K2 Rb1 Er1 Cl6\n1.0\n6.875513 0.000000 3.969579\n2.291838 6.482295 3.969579\n-0.000000 0.000000 7.939159\nK Rb Er Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n0.769338 0.230662 0.230662 Cl\n0.230661 0.230662 0.769339 Cl\n0.230661 0.769339 0.769339 Cl\n0.230661 0.769339 0.230661 Cl\n0.769338 0.230662 0.769339 Cl\n0.769338 0.769339 0.230661 Cl\n",
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"density_atomic": 0.028261265262061918,
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},
{
"id": "jvasp-78887",
"created_at": "2022-09-04T14:36:44.318872Z",
"updated_at": "2022-09-04T14:36:44.318893Z",
"structure_string": "La1 Cd2\n1.0\n5.116137 0.000000 0.000000\n-2.558069 4.430704 -0.000000\n-0.000000 -0.000000 3.527975\nLa Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.333333 0.666666 0.499961 Cd\n0.666667 0.333333 0.500038 Cd\n",
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}
]
}