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{
"id": "jvasp-12978",
"created_at": "2022-09-04T14:37:07.634089Z",
"updated_at": "2022-09-04T14:37:07.634114Z",
"structure_string": "Li10 Br1 N3\n1.0\n3.669303 -6.355420 0.000000\n3.669303 6.355420 -0.000000\n-0.000000 0.000000 3.832182\nLi Br N\n10 1 3\ndirect\n0.221369 0.442738 0.000000 Li\n0.221368 0.778631 0.000000 Li\n0.557262 0.778631 0.000000 Li\n0.832380 0.664761 0.000000 Li\n0.984017 0.492009 0.500000 Li\n0.507990 0.492009 0.500000 Li\n0.507990 0.015982 0.500000 Li\n0.666667 0.333333 0.000000 Li\n0.335238 0.167619 0.000000 Li\n0.832380 0.167619 0.000000 Li\n0.000000 0.000000 0.500000 Br\n0.982955 0.491478 0.000000 N\n0.508522 0.017044 0.000000 N\n0.508521 0.491478 0.000000 N\n",
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{
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"updated_at": "2022-09-04T14:37:08.048637Z",
"structure_string": "Ba2 Pr4 S8\n1.0\n7.693070 -0.005609 -0.000144\n-2.569646 7.251110 0.000078\n-2.561830 -3.622725 6.284603\nBa Pr S\n2 4 8\ndirect\n0.625000 0.375002 0.250001 Ba\n0.875000 0.124999 0.749999 Ba\n0.125501 0.750001 0.875502 Pr\n0.249998 0.625498 0.375501 Pr\n0.374500 0.250000 0.624500 Pr\n0.750002 0.874502 0.124501 Pr\n0.144155 0.140427 0.160091 S\n0.355846 0.515935 0.996269 S\n0.640425 0.644155 0.660091 S\n0.484062 0.980334 0.839908 S\n0.480334 0.984066 0.339912 S\n0.015936 0.855846 0.496272 S\n0.859576 0.519667 0.003730 S\n0.019663 0.359573 0.503726 S\n",
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"density_atomic": 0.0399448244337345,
"volume": 350.4834530747522,
"volume_molar": 15.076147774764378,
"formula_full": "Ba2 Pr4 S8",
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{
"id": "jvasp-9701",
"created_at": "2022-09-04T14:37:08.150394Z",
"updated_at": "2022-09-04T14:37:08.150413Z",
"structure_string": "Na4 Se2 O8\n1.0\n5.778122 0.016029 -1.337954\n-3.155787 4.840245 -1.337954\n-0.000749 -0.001388 7.026233\nNa Se O\n4 2 8\ndirect\n0.191243 0.808757 0.250001 Na\n0.441243 0.558757 0.750000 Na\n0.558756 0.441244 0.250000 Na\n0.808756 0.191244 0.750000 Na\n0.125000 0.875001 0.750000 Se\n0.875000 0.125000 0.250000 Se\n0.795730 0.745842 0.603882 O\n0.254158 0.204270 0.896118 O\n0.858039 0.308152 0.103882 O\n0.204270 0.254158 0.396119 O\n0.691848 0.141960 0.396119 O\n0.308151 0.858040 0.603882 O\n0.141960 0.691849 0.896119 O\n0.745842 0.795731 0.103882 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Na-O-Se",
"density": 3.1877357189735194,
"density_atomic": 0.07112363059374516,
"volume": 196.84034522882195,
"volume_molar": 8.467144758678288,
"formula_full": "Na4 Se2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 70
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{
"id": "jvasp-12920",
"created_at": "2022-09-04T14:37:08.212372Z",
"updated_at": "2022-09-04T14:37:08.212400Z",
"structure_string": "Tl6 B2 Se6\n1.0\n0.000000 5.631251 -0.002032\n10.263880 0.000000 0.000000\n0.000000 -0.869032 -6.812098\nTl B Se\n6 2 6\ndirect\n0.731391 0.055891 0.333345 Tl\n0.268610 0.555891 0.666655 Tl\n0.268610 0.944109 0.666655 Tl\n0.731391 0.444109 0.333345 Tl\n0.195440 0.250000 0.017403 Tl\n0.804560 0.750000 0.982597 Tl\n0.609746 0.250000 0.738321 B\n0.390254 0.750000 0.261679 B\n0.244712 0.583951 0.167129 Se\n0.755288 0.083951 0.832871 Se\n0.755288 0.416049 0.832871 Se\n0.244712 0.916049 0.167129 Se\n0.683737 0.750000 0.450463 Se\n0.316263 0.250000 0.549537 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.260803037985834,
"density_atomic": 0.03555582054517607,
"volume": 393.7470654688465,
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"formula_full": "Tl6 B2 Se6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 11
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{
"id": "jvasp-101852",
"created_at": "2022-09-04T14:37:11.822240Z",
"updated_at": "2022-09-04T14:37:11.822257Z",
"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.524255 -0.027013 0.764320\n0.826411 5.199302 1.236181\n-0.059212 -0.446434 7.149518\nH C S N O\n2 4 2 2 4\ndirect\n0.677218 0.623196 0.097895 H\n0.677916 0.121480 0.598831 H\n0.336135 0.892665 0.220322 C\n0.336319 0.390906 0.720865 C\n0.839559 0.300955 0.791048 C\n0.839595 0.802177 0.290123 C\n0.256033 0.183254 0.262278 S\n0.256284 0.682047 0.761456 S\n0.623108 0.754662 0.193428 N\n0.623408 0.252790 0.694474 N\n0.793053 0.375288 0.945058 O\n0.793392 0.875226 0.444580 O\n0.125882 0.750699 0.191786 O\n0.126149 0.248339 0.693271 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.08197220511126836,
"volume": 170.78959851081865,
"volume_molar": 7.346564304114545,
"formula_full": "H2 C4 S2 N2 O4",
"formula_reduced": "HC2SNO2",
"formula_anonymous": "ABCD2E2",
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"spacegroup": 1
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{
"id": "jvasp-9355",
"created_at": "2022-09-04T14:37:17.867995Z",
"updated_at": "2022-09-04T14:37:17.868017Z",
"structure_string": "Ba2 Al1 Cu3 O8\n1.0\n3.812190 0.000000 0.000000\n-0.000000 3.812190 0.000000\n-0.000000 0.000000 11.531375\nBa Al Cu O\n2 1 3 8\ndirect\n0.500000 0.500000 0.826192 Ba\n0.500000 0.500000 0.173812 Ba\n0.500000 0.500000 0.499999 Al\n0.000000 0.000000 0.643451 Cu\n0.000000 0.000000 0.000003 Cu\n0.000000 0.000000 0.356547 Cu\n0.500000 0.000000 0.604061 O\n0.000000 0.500000 0.604061 O\n0.000000 0.500000 0.000002 O\n0.000000 0.000000 0.818986 O\n0.500000 0.000000 0.395937 O\n0.000000 0.500000 0.395937 O\n0.000000 0.000000 0.181011 O\n0.500000 0.000000 0.000002 O\n",
"nsites": 14,
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"O"
],
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"density": 6.146088642840569,
"density_atomic": 0.08354065277856268,
"volume": 167.58308122285266,
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"formula_full": "Ba2 Al1 Cu3 O8",
"formula_reduced": "Ba2AlCu3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 1.583608149285714,
"spacegroup": 123
},
{
"id": "jvasp-11534",
"created_at": "2022-09-04T14:37:18.546635Z",
"updated_at": "2022-09-04T14:37:18.546659Z",
"structure_string": "Zn2 Ni4 O8\n1.0\n5.837324 0.000385 0.000130\n2.918209 5.056006 0.000025\n2.918700 1.685583 4.766621\nZn Ni O\n2 4 8\ndirect\n0.374955 0.875029 0.875092 Zn\n0.625045 0.124970 0.124909 Zn\n0.500000 0.500000 0.500000 Ni\n0.000000 -0.000000 0.500000 Ni\n-0.000000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.000000 Ni\n0.210022 0.263314 0.263279 O\n0.236630 0.290048 0.736716 O\n0.236641 0.736693 0.736721 O\n0.236634 0.736684 0.290095 O\n0.763359 0.263306 0.263280 O\n0.763366 0.263315 0.709906 O\n0.763370 0.709951 0.263285 O\n0.789978 0.736685 0.736721 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09952158274169234,
"volume": 140.6730039285741,
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"formula_full": "Zn2 Ni4 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-10953",
"created_at": "2022-09-04T14:37:08.599972Z",
"updated_at": "2022-09-04T14:37:08.599984Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.831864 -0.017152 -0.022261\n-2.835937 5.095529 0.022844\n-2.838563 -1.749218 4.785092\nMg Ni O\n2 4 8\ndirect\n0.249985 0.874994 0.124976 Mg\n0.750014 0.125006 0.875023 Mg\n0.000000 -0.000000 0.500000 Ni\n0.499999 0.500000 0.499999 Ni\n0.499999 0.500000 -0.000000 Ni\n-0.000000 0.500000 0.499999 Ni\n0.044548 0.258735 0.755808 O\n0.002932 0.244258 0.288772 O\n0.497014 0.285797 0.741278 O\n0.544511 0.288751 0.285833 O\n0.502985 0.714203 0.258721 O\n-0.002933 0.755741 0.711226 O\n0.455487 0.711249 0.714166 O\n0.955451 0.741264 0.244191 O\n",
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"volume": 141.76484155087994,
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"formula_full": "Mg2 Ni4 O8",
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{
"id": "jvasp-10307",
"created_at": "2022-09-04T14:37:18.000769Z",
"updated_at": "2022-09-04T14:37:18.000790Z",
"structure_string": "Ca2 Co4 O8\n1.0\n2.908437 0.000611 0.000918\n1.452730 6.848333 0.427710\n1.451485 2.139033 7.774903\nCa Co O\n2 4 8\ndirect\n0.613977 0.908783 0.855341 Ca\n0.383695 0.058152 0.166547 Ca\n0.419849 0.369885 0.782513 Co\n0.836930 0.787017 0.531214 Co\n0.160744 0.179919 0.490668 Co\n0.577824 0.597055 0.239371 Co\n0.130165 0.423884 0.307859 O\n0.571465 0.228018 0.621123 O\n0.426209 0.738918 0.400762 O\n0.867508 0.543050 0.714026 O\n0.940963 0.189117 -0.078943 O\n0.229828 0.886208 0.646220 O\n0.056707 0.777821 0.100832 O\n0.767846 0.080724 0.375667 O\n",
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{
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"created_at": "2022-09-04T14:37:18.532430Z",
"updated_at": "2022-09-04T14:37:18.532452Z",
"structure_string": "Hg6 Te4 Cl4\n1.0\n7.708041 -0.000000 -2.725204\n-3.854020 6.675359 -2.725204\n-0.000000 -0.000000 8.175611\nHg Te Cl\n6 4 4\ndirect\n0.250000 0.564261 0.314261 Hg\n0.935739 0.185739 0.750000 Hg\n0.185739 0.750000 0.935740 Hg\n0.564261 0.314261 0.250000 Hg\n0.314261 0.250000 0.564261 Hg\n0.750000 0.935739 0.185740 Hg\n0.571057 0.571057 0.571057 Te\n0.000000 0.928944 0.500000 Te\n0.500000 0.000000 0.928944 Te\n0.928943 0.500000 1.000001 Te\n0.044696 0.044696 0.044696 Cl\n0.000000 0.455305 0.500000 Cl\n0.500000 0.000000 0.455305 Cl\n0.455304 0.500000 1.000000 Cl\n",
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{
"id": "jvasp-9958",
"created_at": "2022-09-04T14:37:18.780283Z",
"updated_at": "2022-09-04T14:37:18.780307Z",
"structure_string": "Mg2 Co4 O8\n1.0\n2.833198 0.000000 0.000000\n-1.416599 4.617524 -0.000000\n0.000000 -0.000000 9.362190\nMg Co O\n2 4 8\ndirect\n0.390716 0.781433 0.750000 Mg\n0.609284 0.218566 0.250000 Mg\n0.863959 0.727917 0.071075 Co\n0.136041 0.272082 0.928925 Co\n0.863959 0.727917 0.428925 Co\n0.136041 0.272082 0.571075 Co\n0.230865 0.461732 0.389089 O\n0.769135 0.538267 0.610911 O\n0.769135 0.538267 0.889089 O\n0.230865 0.461732 0.110911 O\n0.957365 0.914730 0.250000 O\n0.042635 0.085269 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"spacegroup": 63
},
{
"id": "jvasp-52139",
"created_at": "2022-09-04T14:37:18.001765Z",
"updated_at": "2022-09-04T14:37:18.001780Z",
"structure_string": "Co5 Sb1 O8\n1.0\n5.968317 -0.083394 -0.058968\n2.911938 5.043624 -0.000000\n2.911938 1.681208 4.755174\nCo Sb O\n5 1 8\ndirect\n0.093431 0.135523 0.135522 Co\n0.500000 0.000001 0.499999 Co\n0.500001 0.500000 0.499999 Co\n0.500001 0.500000 -0.000000 Co\n0.906570 0.864478 0.864476 Co\n0.000001 0.500000 0.500000 Sb\n0.268851 0.254502 0.254501 O\n0.268852 0.722145 0.254501 O\n0.268852 0.254502 0.722144 O\n0.704393 0.265204 0.265202 O\n0.295609 0.734797 0.734796 O\n0.731150 0.745499 0.277855 O\n0.731150 0.277856 0.745498 O\n0.731150 0.745499 0.745498 O\n",
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"spacegroup": 166
}
]
}