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{
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{
"id": "jvasp-18270",
"created_at": "2022-09-04T14:38:05.941371Z",
"updated_at": "2022-09-04T14:38:05.941394Z",
"structure_string": "Ce2 Cu2 Sn2\n1.0\n2.303582 -3.989922 -0.000000\n2.303582 3.989922 -0.000000\n0.000000 0.000000 7.533355\nCe Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.512136 Ce\n0.000000 0.000000 0.012136 Ce\n0.666667 0.333333 0.205732 Cu\n0.333333 0.666667 0.705732 Cu\n0.333333 0.666667 0.274530 Sn\n0.666667 0.333333 0.774530 Sn\n",
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{
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"created_at": "2022-09-04T14:37:09.808279Z",
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"structure_string": "Zn8 Sb8\n1.0\n6.322838 0.000000 0.000000\n0.000000 7.807475 0.000000\n0.000000 0.000000 8.195327\nZn Sb\n8 8\ndirect\n0.456157 0.107910 0.872744 Zn\n0.956157 0.392090 0.127257 Zn\n0.543843 0.607911 0.627257 Zn\n0.043843 0.892090 0.372744 Zn\n0.543843 0.892090 0.127257 Zn\n0.043843 0.607911 0.872744 Zn\n0.456157 0.392090 0.372744 Zn\n0.956157 0.107910 0.627257 Zn\n0.141801 0.083505 0.109522 Sb\n0.641801 0.416495 0.890479 Sb\n0.858199 0.583506 0.390479 Sb\n0.358199 0.916495 0.609522 Sb\n0.858199 0.916495 0.890479 Sb\n0.358199 0.583506 0.109522 Sb\n0.141801 0.416495 0.609522 Sb\n0.641801 0.083505 0.390479 Sb\n",
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"formula_full": "Zn8 Sb8",
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"spacegroup": 61
},
{
"id": "jvasp-78575",
"created_at": "2022-09-04T14:37:10.928966Z",
"updated_at": "2022-09-04T14:37:10.928984Z",
"structure_string": "Fe1\n1.0\n0.000000 0.000000 -2.366718\n-1.231060 -2.132258 0.000000\n-1.231060 2.132258 -0.000000\nFe\n1\ndirect\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 1,
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"elements": [
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"formula_full": "Fe1",
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"formula_anonymous": "A",
"energy_above_hull": 0.48224,
"spacegroup": 191
},
{
"id": "jvasp-67727",
"created_at": "2022-09-04T14:35:57.918640Z",
"updated_at": "2022-09-04T14:35:57.918667Z",
"structure_string": "Li1 Be1 Br4\n1.0\n0.000000 4.525120 4.525120\n4.525120 0.000000 4.525120\n4.525120 4.525120 -0.000000\nLi Be Br\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Be\n0.625454 0.123636 0.625454 Br\n0.123636 0.625454 0.625454 Br\n0.625454 0.625454 0.625454 Br\n0.625454 0.625454 0.123636 Br\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Be-Br-Li",
"density": 3.0068438096728602,
"density_atomic": 0.03237657861819187,
"volume": 185.3191490909635,
"volume_molar": 18.600300022486806,
"formula_full": "Li1 Be1 Br4",
"formula_reduced": "LiBeBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.48224542,
"spacegroup": 216
},
{
"id": "jvasp-66243",
"created_at": "2022-09-04T14:35:43.806560Z",
"updated_at": "2022-09-04T14:35:43.806579Z",
"structure_string": "Ba4 Sn1 P1\n1.0\n-0.000000 4.869013 4.869013\n4.869013 -0.000000 4.869013\n4.869013 4.869013 -0.000000\nBa Sn P\n4 1 1\ndirect\n0.126971 0.624343 0.624343 Ba\n0.624343 0.624343 0.624343 Ba\n0.624343 0.126971 0.624343 Ba\n0.624343 0.624343 0.126971 Ba\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 P\n",
"nsites": 6,
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"elements": [
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"P"
],
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"density": 5.027688437502151,
"density_atomic": 0.025989531600682007,
"volume": 230.86218298149515,
"volume_molar": 23.171409367924003,
"formula_full": "Ba4 Sn1 P1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-106445",
"created_at": "2022-09-04T14:36:56.728348Z",
"updated_at": "2022-09-04T14:36:56.728381Z",
"structure_string": "Rb2 Ta1 Ag1 Cl6\n1.0\n6.314741 -0.000000 3.645818\n2.104914 5.953595 3.645818\n-0.000000 -0.000000 7.291635\nRb Ta Ag Cl\n2 1 1 6\ndirect\n0.749999 0.750001 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Ta\n0.000000 0.000000 0.000000 Ag\n0.740143 0.259857 0.259858 Cl\n0.259857 0.259857 0.740144 Cl\n0.259856 0.740144 0.740144 Cl\n0.259856 0.740144 0.259858 Cl\n0.740143 0.259857 0.740144 Cl\n0.740142 0.740144 0.259858 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.073446848360743,
"density_atomic": 0.03647877523293558,
"volume": 274.1320106320703,
"volume_molar": 16.50861554848144,
"formula_full": "Rb2 Ta1 Ag1 Cl6",
"formula_reduced": "Rb2TaAgCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-37255",
"created_at": "2022-09-04T14:37:51.517194Z",
"updated_at": "2022-09-04T14:37:51.517203Z",
"structure_string": "Sm2 Ag1 Hg1\n1.0\n0.000000 3.721826 3.721826\n3.721826 -0.000000 3.721826\n3.721826 3.721826 0.000000\nSm Ag Hg\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500001 0.500001 0.500001 Sm\n0.250001 0.250001 0.250001 Ag\n0.750002 0.750002 0.750002 Hg\n",
"nsites": 4,
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"Ag",
"Hg"
],
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"density": 9.810592992915346,
"density_atomic": 0.03879375326485613,
"volume": 103.1093839436171,
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"formula_full": "Sm2 Ag1 Hg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-29502",
"created_at": "2022-09-04T14:37:04.172753Z",
"updated_at": "2022-09-04T14:37:04.172779Z",
"structure_string": "Pb2 S2\n1.0\n4.218599 0.022231 -0.255217\n-0.037344 4.218492 -0.255217\n-0.210308 -0.213299 21.485168\nPb S\n2 2\ndirect\n0.716151 0.736157 0.932933 Pb\n0.263842 0.283849 0.067067 Pb\n0.218688 0.239281 0.941156 S\n0.760719 0.781311 0.058843 S\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Pb-S",
"density": 2.0806213433723637,
"density_atomic": 0.010473570812595822,
"volume": 381.9136826944907,
"volume_molar": 57.49844888390498,
"formula_full": "Pb2 S2",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy_above_hull": 0.4827804099999999,
"spacegroup": 12
},
{
"id": "jvasp-40105",
"created_at": "2022-09-04T14:37:48.584668Z",
"updated_at": "2022-09-04T14:37:48.584685Z",
"structure_string": "Ca1 Cd1 Pd2\n1.0\n0.000000 3.373781 3.373781\n3.373781 -0.000000 3.373781\n3.373781 3.373781 0.000000\nCa Cd Pd\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Ca\n0.750001 0.750001 0.750001 Cd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Cd",
"Pd"
],
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"density": 7.898644826232026,
"density_atomic": 0.05208100202639599,
"volume": 76.80343780583748,
"volume_molar": 11.56302783296647,
"formula_full": "Ca1 Cd1 Pd2",
"formula_reduced": "CaCdPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4828846900000001,
"spacegroup": 225
},
{
"id": "jvasp-93197",
"created_at": "2022-09-04T14:35:58.302622Z",
"updated_at": "2022-09-04T14:35:58.302654Z",
"structure_string": "Mg6 Ti1 B1\n1.0\n6.553867 1.242421 0.000000\n-2.200967 6.297025 0.000000\n0.000000 0.000000 3.605053\nMg Ti B\n6 1 1\ndirect\n0.207151 0.943873 0.250000 Mg\n0.556127 0.292849 0.250000 Mg\n0.670199 0.829802 0.250000 Mg\n0.382519 0.614628 0.749999 Mg\n0.885373 0.117481 0.749999 Mg\n0.901596 0.598404 0.749999 Mg\n0.134803 0.365198 0.250000 Ti\n0.262233 0.237767 0.749999 B\n",
"nsites": 8,
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"elements": [
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"Ti",
"B"
],
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"density": 2.140679847423709,
"density_atomic": 0.050429226701100865,
"volume": 158.63816527302333,
"volume_molar": 11.94176701477863,
"formula_full": "Mg6 Ti1 B1",
"formula_reduced": "Mg6TiB",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.4828931520833333,
"spacegroup": 38
},
{
"id": "jvasp-59030",
"created_at": "2022-09-04T14:38:16.261554Z",
"updated_at": "2022-09-04T14:38:16.261580Z",
"structure_string": "K4 Mn4 Br12\n1.0\n4.044341 0.000000 0.000000\n0.000000 9.241954 0.000000\n0.000000 0.000000 15.021558\nK Mn Br\n4 4 12\ndirect\n0.750000 0.566015 0.825036 K\n0.250000 0.433985 0.174964 K\n0.750000 0.066015 0.674965 K\n0.250000 0.933985 0.325036 K\n0.250000 0.165097 0.943918 Mn\n0.750000 0.834903 0.056082 Mn\n0.250000 0.665097 0.556082 Mn\n0.750000 0.334903 0.443918 Mn\n0.750000 0.977186 0.897079 Br\n0.250000 0.022814 0.102921 Br\n0.250000 0.169657 0.507280 Br\n0.750000 0.830342 0.492720 Br\n0.250000 0.669657 0.992720 Br\n0.750000 0.715804 0.210257 Br\n0.750000 0.215804 0.289743 Br\n0.250000 0.784196 0.710257 Br\n0.250000 0.522814 0.397079 Br\n0.250000 0.284196 0.789743 Br\n0.750000 0.330343 0.007280 Br\n0.750000 0.477186 0.602921 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-K-Mn",
"density": 3.9482228885945507,
"density_atomic": 0.035620781872621604,
"volume": 561.4699888261619,
"volume_molar": 16.90625652613387,
"formula_full": "K4 Mn4 Br12",
"formula_reduced": "KMnBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.4832353177068966,
"spacegroup": 62
},
{
"id": "jvasp-109892",
"created_at": "2022-09-04T14:37:51.185156Z",
"updated_at": "2022-09-04T14:37:51.185165Z",
"structure_string": "Rb2 Li1 Mo1 Cl6\n1.0\n6.115988 -0.000000 3.531067\n2.038663 5.766209 3.531067\n-0.000000 -0.000000 7.062134\nRb Li Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.754305 0.245695 0.245695 Cl\n0.245695 0.245695 0.754305 Cl\n0.245694 0.754305 0.754305 Cl\n0.245694 0.754305 0.245695 Cl\n0.754305 0.245695 0.754305 Cl\n0.754305 0.754305 0.245695 Cl\n",
"nsites": 10,
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],
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"volume": 249.05367703222913,
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"formula_full": "Rb2 Li1 Mo1 Cl6",
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"formula_anonymous": "ABC2D6",
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}