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{
"id": "jvasp-74169",
"created_at": "2022-09-04T14:35:58.123442Z",
"updated_at": "2022-09-04T14:35:58.123451Z",
"structure_string": "K2 Be1 Zn1\n1.0\n5.760468 0.000000 0.000000\n0.000000 5.760468 0.000000\n0.000000 -0.000000 4.061384\nK Be Zn\n2 1 1\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Zn\n",
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{
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"updated_at": "2022-09-04T14:35:58.109925Z",
"structure_string": "Rb1 Mg7\n1.0\n7.023895 -0.000000 0.000000\n-3.511948 6.082871 -0.000000\n0.000000 -0.000000 5.294681\nRb Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Rb\n0.174511 0.837255 0.250000 Mg\n0.662745 0.325488 0.250000 Mg\n0.662745 0.837255 0.250000 Mg\n0.352148 0.147852 0.750000 Mg\n0.352148 0.704296 0.750000 Mg\n0.795704 0.147852 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n",
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{
"id": "jvasp-105675",
"created_at": "2022-09-04T14:35:56.615459Z",
"updated_at": "2022-09-04T14:35:56.615485Z",
"structure_string": "Na2 Hg1 As1 F6\n1.0\n5.551107 0.000000 3.204933\n1.850369 5.233633 3.204933\n-0.000000 -0.000000 6.409865\nNa Hg As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.750000 0.750000 Na\n0.500001 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.222465 0.222464 0.777536 F\n0.222465 0.777535 0.777536 F\n0.777536 0.777535 0.222464 F\n0.222465 0.777535 0.222464 F\n0.777536 0.222464 0.777535 F\n0.777536 0.222464 0.222464 F\n",
"nsites": 10,
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"elements": [
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"As",
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"chemical_system": "As-F-Hg-Na",
"density": 3.883176391398113,
"density_atomic": 0.05369925411600892,
"volume": 186.2223258892302,
"volume_molar": 11.214570591595365,
"formula_full": "Na2 Hg1 As1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-105680",
"created_at": "2022-09-04T14:36:04.895449Z",
"updated_at": "2022-09-04T14:36:04.895467Z",
"structure_string": "Rb2 Na1 Pr1 F6\n1.0\n5.571222 0.000000 3.216546\n1.857074 5.252599 3.216546\n-0.000000 0.000000 6.433093\nRb Na Pr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750001 Rb\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Pr\n0.251914 0.251914 0.748086 F\n0.251913 0.748086 0.748086 F\n0.748085 0.748086 0.251915 F\n0.251913 0.748086 0.251915 F\n0.748086 0.251914 0.748086 F\n0.748086 0.251914 0.251915 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.05311968109956378,
"volume": 188.25414221250134,
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"formula_full": "Rb2 Na1 Pr1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-91877",
"created_at": "2022-09-04T14:35:57.488990Z",
"updated_at": "2022-09-04T14:35:57.489009Z",
"structure_string": "Ca1 Mg7\n1.0\n6.650862 -0.000000 -0.000000\n-3.325432 5.759815 -0.000000\n-0.000000 0.000000 5.215014\nCa Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Ca\n0.173510 0.836755 0.250000 Mg\n0.663246 0.326491 0.250000 Mg\n0.663246 0.836755 0.250000 Mg\n0.337817 0.162183 0.749999 Mg\n0.337817 0.675635 0.749999 Mg\n0.824365 0.162183 0.749999 Mg\n0.833333 0.666668 0.749999 Mg\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ca-Mg",
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"density_atomic": 0.04004497594936256,
"volume": 199.77537282369988,
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"formula_full": "Ca1 Mg7",
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"spacegroup": 187
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{
"id": "jvasp-91876",
"created_at": "2022-09-04T14:35:52.696926Z",
"updated_at": "2022-09-04T14:35:52.696953Z",
"structure_string": "Li1 Mg7\n1.0\n6.362340 0.000000 -0.000000\n-3.181170 5.509948 0.000000\n-0.000000 0.000000 5.098930\nLi Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Li\n0.167677 0.833838 0.250000 Mg\n0.666162 0.332323 0.250000 Mg\n0.666162 0.833838 0.250000 Mg\n0.330866 0.169134 0.750000 Mg\n0.330866 0.661734 0.750000 Mg\n0.838267 0.169134 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Li-Mg",
"density": 1.644998008820198,
"density_atomic": 0.044755515428215674,
"volume": 178.74891895349458,
"volume_molar": 13.455639382947204,
"formula_full": "Li1 Mg7",
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"spacegroup": 187
},
{
"id": "jvasp-105676",
"created_at": "2022-09-04T14:35:58.370330Z",
"updated_at": "2022-09-04T14:35:58.370365Z",
"structure_string": "Rb2 Nb1 Hg1 F6\n1.0\n5.964843 0.000000 3.443803\n1.988281 5.623708 3.443803\n0.000000 0.000000 6.887608\nRb Nb Hg F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Hg\n0.793721 0.206279 0.206278 F\n0.206278 0.206279 0.793722 F\n0.206278 0.793722 0.793721 F\n0.206278 0.793722 0.206278 F\n0.793721 0.206279 0.793721 F\n0.793721 0.793722 0.206278 F\n",
"nsites": 10,
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"elements": [
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"Hg",
"F"
],
"chemical_system": "F-Hg-Nb-Rb",
"density": 4.157229480112052,
"density_atomic": 0.04328224692566177,
"volume": 231.0416096737127,
"volume_molar": 13.913650948720756,
"formula_full": "Rb2 Nb1 Hg1 F6",
"formula_reduced": "Rb2NbHgF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-85302",
"created_at": "2022-09-04T14:35:58.033138Z",
"updated_at": "2022-09-04T14:35:58.033150Z",
"structure_string": "K4 Sn2 Br12\n1.0\n7.548836 0.000000 0.000000\n0.000000 7.373200 -0.047778\n0.000000 -0.035262 10.489974\nK Sn Br\n4 2 12\ndirect\n0.437386 0.981725 0.251921 K\n0.062614 0.481725 0.751921 K\n0.937386 0.518275 0.248078 K\n0.562615 0.018275 0.748078 K\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.701640 0.790292 0.462215 Br\n-0.002718 0.928927 0.752324 Br\n0.201640 0.709708 0.037785 Br\n0.298360 0.209708 0.537785 Br\n0.497282 0.571074 0.747675 Br\n0.002718 0.071074 0.247675 Br\n0.289533 0.199682 0.968984 Br\n0.710468 0.800319 0.031015 Br\n0.210467 0.699681 0.468984 Br\n0.502718 0.428927 0.252324 Br\n0.789533 0.300319 0.531015 Br\n0.798360 0.290292 0.962215 Br\n",
"nsites": 18,
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"elements": [
"K",
"Sn",
"Br"
],
"chemical_system": "Br-K-Sn",
"density": 3.8471327622544567,
"density_atomic": 0.030829859719846,
"volume": 583.8495589525152,
"volume_molar": 19.53346792597758,
"formula_full": "K4 Sn2 Br12",
"formula_reduced": "K2SnBr6",
"formula_anonymous": "AB2C6",
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"spacegroup": 14
},
{
"id": "jvasp-96784",
"created_at": "2022-09-04T14:36:01.395253Z",
"updated_at": "2022-09-04T14:36:01.395273Z",
"structure_string": "Sr8 Rh4 F28\n1.0\n5.526801 0.011828 0.000000\n-0.129647 8.670283 0.000000\n0.000000 0.000000 11.735853\nSr Rh F\n8 4 28\ndirect\n0.773984 0.845581 0.559642 Sr\n0.226015 0.654418 0.059642 Sr\n0.226015 0.154419 0.440357 Sr\n0.773984 0.345581 0.940357 Sr\n0.234983 0.554792 0.707742 Sr\n0.765016 0.945208 0.207742 Sr\n0.765017 0.445208 0.292258 Sr\n0.234983 0.054792 0.792258 Sr\n0.687963 0.320835 0.632556 Rh\n0.312037 0.179165 0.132557 Rh\n0.687963 0.820835 0.867443 Rh\n0.312036 0.679165 0.367443 Rh\n0.761982 0.043100 0.835359 F\n0.418872 0.396977 0.101345 F\n0.238017 0.956900 0.164641 F\n0.761982 0.543099 0.664641 F\n0.238018 0.456900 0.335359 F\n0.010723 0.212617 0.226739 F\n0.514411 0.687010 0.223694 F\n0.514411 0.187010 0.276306 F\n0.485588 0.312990 0.776306 F\n0.989277 0.287383 0.726739 F\n0.581127 0.103023 0.601345 F\n0.485588 0.812990 0.723693 F\n0.581127 0.603023 0.898655 F\n0.866754 0.824498 0.015697 F\n0.617179 0.126045 0.053966 F\n0.382820 0.373955 0.553966 F\n0.382820 0.873955 0.946034 F\n0.617179 0.626045 0.446034 F\n0.010722 0.712617 0.273261 F\n0.133245 0.675501 0.515697 F\n0.133245 0.175501 0.984303 F\n0.866755 0.324499 0.484303 F\n0.894101 0.489114 0.105448 F\n0.105898 0.010886 0.605448 F\n0.105898 0.510885 0.894551 F\n0.894101 0.989114 0.394552 F\n0.418872 0.896977 0.398655 F\n0.989277 0.787383 0.773261 F\n",
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{
"id": "jvasp-97366",
"created_at": "2022-09-04T14:35:53.025500Z",
"updated_at": "2022-09-04T14:35:53.025530Z",
"structure_string": "K4 Tl4 Br16\n1.0\n7.972900 -0.000000 0.000000\n0.000000 10.268482 0.000000\n0.000000 0.000000 10.444753\nK Tl Br\n4 4 16\ndirect\n0.177332 0.250000 0.750000 K\n0.322668 0.750000 0.750000 K\n0.822668 0.750000 0.250000 K\n0.677333 0.250000 0.250000 K\n0.750000 0.000000 0.825567 Tl\n0.750000 0.500000 0.674433 Tl\n0.250000 0.500000 0.325567 Tl\n0.250000 0.000000 0.174433 Tl\n0.639355 0.801551 0.961116 Br\n0.639355 0.698449 0.538884 Br\n0.860645 0.301551 0.538884 Br\n0.139355 0.698449 0.461116 Br\n0.989795 0.045944 0.325125 Br\n0.989795 0.454056 0.174874 Br\n0.510205 0.545944 0.174874 Br\n0.510205 0.954056 0.325125 Br\n0.010205 0.954056 0.674874 Br\n0.010205 0.545944 0.825125 Br\n0.489795 0.454056 0.825125 Br\n0.489795 0.045944 0.674874 Br\n0.360645 0.301551 0.461116 Br\n0.360645 0.198449 0.038884 Br\n0.139355 0.801551 0.038884 Br\n0.860645 0.198449 0.961116 Br\n",
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],
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{
"id": "jvasp-64149",
"created_at": "2022-09-04T14:36:01.381930Z",
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"structure_string": "Ba2 Na1 Bi1\n1.0\n-0.000000 4.316877 4.316877\n4.316877 0.000000 4.316877\n4.316877 4.316877 0.000000\nBa Na Bi\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "jvasp-94243",
"created_at": "2022-09-04T14:35:50.465191Z",
"updated_at": "2022-09-04T14:35:50.465208Z",
"structure_string": "Mg6 Fe1 Sn1\n1.0\n6.223079 -0.022004 0.000000\n-3.130595 5.422351 0.000000\n0.000000 0.000000 4.887192\nMg Fe Sn\n6 1 1\ndirect\n0.669003 0.331647 0.250000 Mg\n0.669002 0.837356 0.250000 Mg\n0.328059 0.180586 0.750000 Mg\n0.328058 0.647474 0.750000 Mg\n0.848761 0.174382 0.750000 Mg\n0.825817 0.662911 0.750000 Mg\n0.165993 0.332996 0.250000 Fe\n0.165305 0.832652 0.250000 Sn\n",
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}
]
}