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{
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"results": [
{
"id": "jvasp-59074",
"created_at": "2022-09-04T14:36:58.097488Z",
"updated_at": "2022-09-04T14:36:58.097500Z",
"structure_string": "Rb12 Br8 O2\n1.0\n9.264329 0.045283 0.218368\n0.214346 9.261959 0.218368\n0.046117 0.045283 9.266787\nRb Br O\n12 8 2\ndirect\n0.220468 0.560708 0.429726 Rb\n0.720468 0.929726 0.060708 Rb\n0.060708 0.720467 0.929726 Rb\n0.439293 0.570274 0.779533 Rb\n0.570275 0.779533 0.439293 Rb\n0.779533 0.439292 0.570275 Rb\n0.929726 0.060707 0.720468 Rb\n0.070275 0.939292 0.279533 Rb\n0.939293 0.279533 0.070274 Rb\n0.560708 0.429726 0.220467 Rb\n0.429726 0.220467 0.560708 Rb\n0.279533 0.070274 0.939293 Rb\n0.878571 0.621429 0.250000 Br\n0.250001 0.878570 0.621430 Br\n0.621430 0.250000 0.878571 Br\n0.121430 0.378570 0.750000 Br\n0.750000 0.121429 0.378571 Br\n0.378571 0.750000 0.121430 Br\n0.250000 0.250000 0.250000 Br\n0.750001 0.750000 0.750001 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 22,
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"formula_full": "Rb12 Br8 O2",
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"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 167
},
{
"id": "jvasp-105002",
"created_at": "2022-09-04T14:36:46.099280Z",
"updated_at": "2022-09-04T14:36:46.099306Z",
"structure_string": "K2 Tl1 Ga1 Br6\n1.0\n6.873948 -0.000000 3.968676\n2.291316 6.480820 3.968676\n-0.000000 -0.000000 7.937351\nK Tl Ga Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.771855 0.228145 0.228146 Br\n0.228146 0.228145 0.771855 Br\n0.228146 0.771855 0.771855 Br\n0.228146 0.771855 0.228146 Br\n0.771855 0.228145 0.771855 Br\n0.771855 0.771855 0.228146 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
"Ga",
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],
"chemical_system": "Br-Ga-K-Tl",
"density": 3.905872456489797,
"density_atomic": 0.028280573505218044,
"volume": 353.59961841491304,
"volume_molar": 21.294266747768944,
"formula_full": "K2 Tl1 Ga1 Br6",
"formula_reduced": "K2TlGaBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-106540",
"created_at": "2022-09-04T14:36:58.075369Z",
"updated_at": "2022-09-04T14:36:58.075394Z",
"structure_string": "K1 Ca3\n1.0\n5.506469 -0.000000 3.179161\n1.835490 5.191548 3.179161\n-0.000000 -0.000000 6.358322\nK Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.500000 0.500000 0.500000 Ca\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-K",
"density": 1.4555942543179294,
"density_atomic": 0.022006318849295662,
"volume": 181.76597491806425,
"volume_molar": 27.36550715838031,
"formula_full": "K1 Ca3",
"formula_reduced": "KCa3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-105254",
"created_at": "2022-09-04T14:36:57.061915Z",
"updated_at": "2022-09-04T14:36:57.061942Z",
"structure_string": "Sr2 Mg1 Tl1\n1.0\n4.999195 -0.000000 2.886287\n1.666398 4.713286 2.886287\n-0.000000 -0.000000 5.772573\nSr Mg Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.749999 0.750001 0.750001 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
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"Mg",
"Tl"
],
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"density": 4.931284680596331,
"density_atomic": 0.029408081072255014,
"volume": 136.01703525544858,
"volume_molar": 20.47784330165485,
"formula_full": "Sr2 Mg1 Tl1",
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"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-22534",
"created_at": "2022-09-04T14:37:05.084409Z",
"updated_at": "2022-09-04T14:37:05.084441Z",
"structure_string": "As4 F12\n1.0\n5.082481 0.000000 0.000000\n0.000000 6.676853 0.000000\n0.000000 0.000000 7.181116\nAs F\n4 12\ndirect\n0.463331 0.206741 0.243271 As\n0.536669 0.793258 0.743271 As\n0.036669 0.706741 0.243271 As\n0.963331 0.293259 0.743271 As\n0.185366 0.322158 0.355560 F\n0.814634 0.677842 0.855560 F\n0.314634 0.822158 0.355560 F\n0.685366 0.177842 0.855560 F\n0.103060 0.055418 0.685992 F\n0.896940 0.944581 0.185992 F\n0.396940 0.555418 0.685992 F\n0.603060 0.444581 0.185992 F\n0.135589 0.310384 0.960378 F\n0.864411 0.689615 0.460378 F\n0.364411 0.810384 0.960378 F\n0.635589 0.189616 0.460378 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "As-F",
"density": 3.595586221273786,
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"volume": 243.69101715428346,
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"formula_full": "As4 F12",
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"spacegroup": 33
},
{
"id": "jvasp-102413",
"created_at": "2022-09-04T14:36:46.090338Z",
"updated_at": "2022-09-04T14:36:46.090357Z",
"structure_string": "K1 Rb2 Ir1 F6\n1.0\n5.499080 -0.000000 3.174895\n1.833027 5.184582 3.174895\n-0.000000 -0.000000 6.349791\nK Rb Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 K\n0.750001 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ir\n0.773776 0.226225 0.226225 F\n0.226225 0.226225 0.773776 F\n0.226225 0.773775 0.773776 F\n0.226225 0.773775 0.226225 F\n0.773776 0.226225 0.773776 F\n0.773776 0.773775 0.226226 F\n",
"nsites": 10,
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"elements": [
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"Rb",
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"F"
],
"chemical_system": "F-Ir-K-Rb",
"density": 4.735203444550971,
"density_atomic": 0.055237852181936206,
"volume": 181.03527934183842,
"volume_molar": 10.90219934722471,
"formula_full": "K1 Rb2 Ir1 F6",
"formula_reduced": "KRb2IrF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-12730",
"created_at": "2022-09-04T14:37:05.081789Z",
"updated_at": "2022-09-04T14:37:05.081814Z",
"structure_string": "In4 O4 F4\n1.0\n5.156855 -0.008544 -2.024998\n-1.818604 4.825547 -2.024998\n0.002163 0.003120 6.270921\nIn O F\n4 4 4\ndirect\n0.075333 0.924668 0.250000 In\n0.674667 0.325333 0.250000 In\n0.924667 0.075333 0.749999 In\n0.325333 0.674668 0.750000 In\n0.011591 0.261590 0.523181 O\n0.261590 0.011591 0.023181 O\n0.988409 0.738410 0.476818 O\n0.738409 0.988410 0.976818 O\n0.499999 0.000000 0.500000 F\n0.500000 0.500001 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.500001 -0.000000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"In",
"O",
"F"
],
"chemical_system": "F-In-O",
"density": 6.378132290718501,
"density_atomic": 0.0769144702363717,
"volume": 156.0174563137715,
"volume_molar": 7.829659024489023,
"formula_full": "In4 O4 F4",
"formula_reduced": "InOF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 70
},
{
"id": "jvasp-103172",
"created_at": "2022-09-04T14:36:45.234775Z",
"updated_at": "2022-09-04T14:36:45.234789Z",
"structure_string": "K2 In1 Ga1 I6\n1.0\n7.301803 -0.000000 4.215698\n2.433935 6.884206 4.215698\n-0.000000 -0.000000 8.431396\nK In Ga I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 In\n0.000000 0.000000 0.000000 Ga\n0.747087 0.252912 0.252913 I\n0.252912 0.252912 0.747088 I\n0.252911 0.747088 0.747089 I\n0.252911 0.747088 0.252913 I\n0.747087 0.252912 0.747089 I\n0.747087 0.747088 0.252913 I\n",
"nsites": 10,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-I-In-K",
"density": 4.012687370267168,
"density_atomic": 0.023594813201940772,
"volume": 423.8219609713824,
"volume_molar": 25.523155061488914,
"formula_full": "K2 In1 Ga1 I6",
"formula_reduced": "K2InGaI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-2598",
"created_at": "2022-09-04T14:36:55.517749Z",
"updated_at": "2022-09-04T14:36:55.517771Z",
"structure_string": "Mg3 N1 F3\n1.0\n4.234149 0.000000 0.000000\n0.000000 4.234149 0.000000\n0.000000 0.000000 4.234149\nMg N F\n3 1 3\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 7,
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"volume": 75.90989844593244,
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"formula_full": "Mg3 N1 F3",
"formula_reduced": "Mg3NF3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-103168",
"created_at": "2022-09-04T14:36:45.266802Z",
"updated_at": "2022-09-04T14:36:45.266838Z",
"structure_string": "K2 Sc1 Hg1 F6\n1.0\n5.550968 0.000000 3.204852\n1.850322 5.233502 3.204852\n0.000000 0.000000 6.409705\nK Sc Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.777491 0.222510 0.222509 F\n0.222510 0.222510 0.777491 F\n0.222508 0.777490 0.777491 F\n0.222509 0.777490 0.222510 F\n0.777491 0.222509 0.777491 F\n0.777491 0.777491 0.222508 F\n",
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"volume": 186.20835360726142,
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"formula_full": "K2 Sc1 Hg1 F6",
"formula_reduced": "K2ScHgF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-1171",
"created_at": "2022-09-04T14:36:55.506180Z",
"updated_at": "2022-09-04T14:36:55.506199Z",
"structure_string": "Na2 S1\n1.0\n3.993387 0.000000 2.305583\n1.331129 3.765001 2.305583\n0.000000 0.000000 4.611166\nNa S\n2 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.750000 0.749999 Na\n0.000000 0.000000 0.000000 S\n",
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},
{
"id": "jvasp-15808",
"created_at": "2022-09-04T14:36:57.140921Z",
"updated_at": "2022-09-04T14:36:57.140940Z",
"structure_string": "Sr1 Cd2 Sb2\n1.0\n2.388294 -4.136647 0.000000\n2.388294 4.136647 -0.000000\n-0.000000 -0.000000 7.830924\nSr Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333332 0.666666 0.366781 Cd\n0.666666 0.333332 0.633219 Cd\n0.333332 0.666666 0.752158 Sb\n0.666666 0.333332 0.247842 Sb\n",
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"formula_anonymous": "AB2C2",
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}
]
}