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{
"id": "jvasp-62314",
"created_at": "2022-09-04T14:36:16.474926Z",
"updated_at": "2022-09-04T14:36:16.474954Z",
"structure_string": "K10 Cu2 As4\n1.0\n2.849733 -4.936913 -0.000000\n2.849733 4.936913 0.000000\n0.000000 -0.000000 18.791587\nK Cu As\n10 2 4\ndirect\n0.333355 0.666644 0.549905 K\n0.666644 0.333355 0.049905 K\n0.666644 0.333355 0.450095 K\n0.333355 0.666644 0.950095 K\n0.999984 0.000015 0.146461 K\n0.000015 0.999984 0.646461 K\n0.000015 0.999984 0.853539 K\n0.999984 0.000015 0.353539 K\n0.333275 0.666724 0.750000 K\n0.666724 0.333275 0.250000 K\n0.333388 0.666610 0.250000 Cu\n0.666610 0.333388 0.750000 Cu\n0.333305 0.666694 0.374544 As\n0.666694 0.333305 0.874544 As\n0.666694 0.333305 0.625456 As\n0.333305 0.666694 0.125456 As\n",
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{
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"updated_at": "2022-09-04T14:36:21.816043Z",
"structure_string": "Cu4 S2 O10\n1.0\n5.380156 0.025476 -1.789304\n-2.544413 4.965547 -1.008787\n-0.007170 -0.012812 7.257181\nCu S O\n4 2 10\ndirect\n0.143920 0.078652 0.222572 Cu\n0.856082 0.921350 0.777429 Cu\n0.500001 0.000000 0.000000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.722067 0.591430 0.313495 S\n0.277935 0.408572 0.686506 S\n0.420288 0.711908 0.749094 O\n0.962815 0.671196 0.250908 O\n0.579714 0.288094 0.250907 O\n0.037187 0.328806 0.749093 O\n0.868546 0.148879 0.017423 O\n0.131456 0.851123 0.982578 O\n0.472891 0.309949 0.782839 O\n0.527111 0.690053 0.217162 O\n0.844554 0.695548 0.540100 O\n0.155448 0.304454 0.459901 O\n",
"nsites": 16,
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"density_atomic": 0.082407258074072,
"volume": 194.15765521064122,
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"formula_full": "Cu4 S2 O10",
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"spacegroup": 12
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{
"id": "jvasp-52479",
"created_at": "2022-09-04T14:36:17.699861Z",
"updated_at": "2022-09-04T14:36:17.699883Z",
"structure_string": "Li6 Sb2 S8\n1.0\n0.000000 6.366235 0.005239\n7.456920 0.000000 0.000000\n0.000000 -2.131222 -6.071646\nLi Sb S\n6 2 8\ndirect\n0.250000 0.612834 -0.000000 Li\n0.750000 0.387166 -0.000000 Li\n0.250000 0.382782 0.500000 Li\n0.250000 0.852354 0.500000 Li\n0.750001 0.617218 0.500000 Li\n0.750001 0.147646 0.500000 Li\n0.250000 0.139519 -0.000000 Sb\n0.750000 0.860481 -0.000000 Sb\n0.018670 0.366207 0.746364 S\n0.499601 0.112489 0.761910 S\n0.518670 0.633793 0.746364 S\n-0.000399 0.887511 0.761910 S\n0.000400 0.112489 0.238091 S\n0.481331 0.366207 0.253637 S\n0.500400 0.887511 0.238091 S\n0.981331 0.633793 0.253637 S\n",
"nsites": 16,
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"density": 3.1215736419164632,
"density_atomic": 0.05552606010367087,
"volume": 288.1529856454236,
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"formula_full": "Li6 Sb2 S8",
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"formula_anonymous": "AB3C4",
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"spacegroup": 13
},
{
"id": "jvasp-9707",
"created_at": "2022-09-04T14:36:39.963798Z",
"updated_at": "2022-09-04T14:36:39.963818Z",
"structure_string": "Ag4 C4 O8\n1.0\n0.000000 3.356867 -0.116746\n6.311883 0.000000 0.000000\n0.000000 -2.465266 -9.179957\nAg C O\n4 4 8\ndirect\n0.862958 0.992438 0.347841 Ag\n0.137043 0.492439 0.152159 Ag\n0.137042 0.007561 0.652159 Ag\n0.862958 0.507561 0.847842 Ag\n0.397880 0.889979 0.002605 C\n0.602121 0.110020 0.997396 C\n0.397879 0.610020 0.502605 C\n0.602121 0.389979 0.497396 C\n0.850115 0.329975 0.611732 O\n0.850116 0.170025 0.111732 O\n0.149884 0.829974 0.888269 O\n0.149885 0.670025 0.388268 O\n0.491541 0.711667 0.620169 O\n0.508459 0.211667 0.879832 O\n0.508460 0.288333 0.379832 O\n0.491541 0.788333 0.120169 O\n",
"nsites": 16,
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"elements": [
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"C",
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],
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"density": 5.138448888135258,
"density_atomic": 0.08149837007831896,
"volume": 196.32294467514123,
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"formula_full": "Ag4 C4 O8",
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{
"id": "jvasp-54988",
"created_at": "2022-09-04T14:37:11.735474Z",
"updated_at": "2022-09-04T14:37:11.735491Z",
"structure_string": "Ca12 Hg4\n1.0\n8.159607 0.000000 -2.884857\n-4.079803 7.066427 -2.884857\n-0.000000 -0.000000 8.654571\nCa Hg\n12 4\ndirect\n0.250000 0.500000 0.750000 Ca\n0.750001 0.500000 0.250000 Ca\n0.000000 0.250000 0.250000 Ca\n0.500000 0.250000 0.750000 Ca\n0.750000 0.000000 0.750000 Ca\n0.000000 0.750000 0.750000 Ca\n0.250000 0.000000 0.250000 Ca\n0.250000 0.250000 -0.000000 Ca\n0.250001 0.750000 0.500000 Ca\n0.500001 0.750000 0.250000 Ca\n0.750000 0.250000 0.500000 Ca\n0.750001 0.750000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.500000 -0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 16,
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"elements": [
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"Hg"
],
"chemical_system": "Ca-Hg",
"density": 4.270328395020197,
"density_atomic": 0.03206308592265365,
"volume": 499.0162219131709,
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"formula_full": "Ca12 Hg4",
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"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-85532",
"created_at": "2022-09-04T14:36:17.402604Z",
"updated_at": "2022-09-04T14:36:17.402632Z",
"structure_string": "Fe3 Pb4 Cl1 O8\n1.0\n3.925689 0.000022 -0.000217\n0.000029 3.925761 0.000080\n0.000784 -0.000849 15.108706\nFe Pb Cl O\n3 4 1 8\ndirect\n0.500062 0.500013 0.871737 Fe\n0.499969 0.499933 0.366124 Fe\n0.499983 0.500032 0.618931 Fe\n0.000283 0.999704 0.736160 Pb\n0.999942 0.999949 0.242723 Pb\n0.000165 0.999638 0.501675 Pb\n0.000043 0.000060 -0.004852 Pb\n0.499973 0.500030 0.118989 Cl\n0.499867 0.000080 0.618931 O\n0.499908 0.500161 0.747057 O\n0.000036 0.500065 0.900228 O\n0.499902 0.500136 0.490807 O\n0.499936 0.999960 0.337667 O\n-0.000049 0.500204 0.618931 O\n0.999952 0.499981 0.337666 O\n0.500025 0.000048 0.900228 O\n",
"nsites": 16,
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"elements": [
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"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-Pb",
"density": 8.271016583192743,
"density_atomic": 0.06871522347900048,
"volume": 232.84505514108724,
"volume_molar": 8.763910608309931,
"formula_full": "Fe3 Pb4 Cl1 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 123
},
{
"id": "jvasp-85473",
"created_at": "2022-09-04T14:36:17.318694Z",
"updated_at": "2022-09-04T14:36:17.318709Z",
"structure_string": "Cu4 As2 Cl2 O8\n1.0\n4.883220 0.000000 -0.089361\n0.000000 6.785073 0.000000\n0.004808 0.000000 6.716592\nCu As Cl O\n4 2 2 8\ndirect\n0.345832 0.250000 0.266011 Cu\n0.654168 0.750000 0.733988 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.498077 0.750000 0.239154 As\n0.501923 0.250000 0.760846 As\n0.821559 0.250000 0.261664 Cl\n0.178441 0.750000 0.738336 Cl\n0.286562 0.546368 0.206660 O\n0.713439 0.046368 0.793340 O\n0.750857 0.750000 0.049388 O\n0.286562 0.953631 0.206660 O\n0.307202 0.250000 0.551587 O\n0.692799 0.750000 0.448412 O\n0.713439 0.453632 0.793340 O\n0.249143 0.250000 0.950612 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 222.54378596910192,
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"formula_full": "Cu4 As2 Cl2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 11
},
{
"id": "jvasp-50952",
"created_at": "2022-09-04T14:36:34.804999Z",
"updated_at": "2022-09-04T14:36:34.805018Z",
"structure_string": "Tm4 Ti2 O10\n1.0\n0.000000 4.028330 0.000000\n-5.432975 2.014166 0.000000\n0.000000 -0.000000 10.380166\nTm Ti O\n4 2 10\ndirect\n0.143065 0.713871 0.930624 Tm\n0.143065 0.713871 0.569377 Tm\n0.856936 0.286128 0.069376 Tm\n0.856936 0.286128 0.430624 Tm\n0.172014 0.655973 0.250000 Ti\n0.827987 0.344026 0.750000 Ti\n0.050192 0.899616 0.377490 O\n0.050192 0.899616 0.122511 O\n0.708752 0.582496 0.910168 O\n0.708752 0.582496 0.589832 O\n0.273366 0.453269 0.750000 O\n0.726635 0.546730 0.250000 O\n0.291249 0.417503 0.089832 O\n0.291249 0.417503 0.410168 O\n0.949809 0.100383 0.622511 O\n0.949809 0.100383 0.877490 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.8084541569973105,
"density_atomic": 0.07042922939419019,
"volume": 227.17840501205117,
"volume_molar": 8.550627078842885,
"formula_full": "Tm4 Ti2 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-85570",
"created_at": "2022-09-04T14:36:21.201759Z",
"updated_at": "2022-09-04T14:36:21.201774Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n7.461892 0.428640 0.783638\n-3.555575 5.278449 -1.810707\n1.256037 0.180948 9.137779\nHg Cl O\n8 4 4\ndirect\n0.812093 0.089084 0.889777 Hg\n0.249647 0.150232 0.396290 Hg\n0.371952 -0.000359 0.707407 Hg\n0.627727 0.000539 0.290206 Hg\n-0.000160 0.500089 0.498804 Hg\n0.187554 0.911060 0.107829 Hg\n0.750010 0.849919 0.601316 Hg\n0.499828 0.500079 0.998812 Hg\n0.694095 0.590033 0.330016 Cl\n-0.030853 0.663202 0.884158 Cl\n0.030506 0.336961 0.113441 Cl\n0.305553 0.410117 0.667589 Cl\n0.740087 0.172840 0.504097 O\n0.259604 0.827337 0.493523 O\n0.475936 0.159377 0.924703 O\n0.523719 0.840785 0.072910 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.04328904044597402,
"volume": 369.6085622403311,
"volume_molar": 13.911467424453093,
"formula_full": "Hg8 Cl4 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
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{
"id": "jvasp-98462",
"created_at": "2022-09-04T14:36:16.657362Z",
"updated_at": "2022-09-04T14:36:16.657383Z",
"structure_string": "Ta10 Ge6\n1.0\n4.880642 0.000000 1.775559\n2.440321 7.183803 0.887780\n-0.015646 0.000000 7.638723\nTa Ge\n10 6\ndirect\n0.276001 0.149628 0.298369 Ta\n0.723997 0.850372 0.701631 Ta\n0.425629 0.298369 0.850372 Ta\n0.574370 0.701631 0.149628 Ta\n0.925629 0.850372 0.298369 Ta\n0.223997 0.701631 0.850372 Ta\n0.776001 0.298369 0.149628 Ta\n0.074370 0.149628 0.701631 Ta\n0.749999 0.500000 0.500000 Ta\n0.249999 0.500000 0.500000 Ta\n0.833029 0.500000 0.833941 Ge\n0.666970 0.166059 0.500000 Ge\n0.333029 0.833940 0.500000 Ge\n0.166970 0.500000 0.166059 Ge\n0.750000 -0.000000 0.000000 Ge\n0.250000 -0.000000 0.000000 Ge\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-86910",
"created_at": "2022-09-04T14:36:21.227753Z",
"updated_at": "2022-09-04T14:36:21.227783Z",
"structure_string": "Li8 Si8\n1.0\n5.070572 0.000000 2.202471\n2.535286 7.323142 1.101235\n-0.382274 0.000000 7.818099\nLi Si\n8 8\ndirect\n0.672938 0.154251 0.000882 Li\n0.828072 0.345749 0.499118 Li\n0.326180 0.500882 0.845749 Li\n0.327063 0.845749 0.999118 Li\n0.171930 0.654251 0.500882 Li\n0.327189 0.000882 0.345749 Li\n0.673821 0.499118 0.154251 Li\n0.672812 0.999118 0.654251 Li\n0.328221 0.300170 0.581311 Si\n0.909532 0.918689 0.300170 Si\n0.671780 0.699830 0.418689 Si\n0.209702 0.199830 0.918689 Si\n0.128391 0.581311 0.199830 Si\n0.090469 0.081311 0.699830 Si\n0.871610 0.418689 0.800170 Si\n0.790299 0.800170 0.081311 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.5694699722661056,
"density_atomic": 0.05396810469128258,
"volume": 296.4714082794993,
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"formula_full": "Li8 Si8",
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"spacegroup": 88
},
{
"id": "jvasp-85682",
"created_at": "2022-09-04T14:36:11.422024Z",
"updated_at": "2022-09-04T14:36:11.422045Z",
"structure_string": "H4 Pb4 Br4 O4\n1.0\n7.390297 0.000000 0.000000\n-0.000000 4.108190 0.000000\n0.000000 0.000000 10.105394\nH Pb Br O\n4 4 4 4\ndirect\n0.791648 0.250000 0.115146 H\n0.291648 0.250000 0.384854 H\n0.208353 0.750000 0.884854 H\n0.708353 0.750000 0.615146 H\n0.696682 0.250000 0.414483 Pb\n0.196682 0.250000 0.085517 Pb\n0.303318 0.750000 0.585516 Pb\n0.803319 0.750000 0.914483 Pb\n0.553184 0.750000 0.179845 Br\n0.053183 0.750000 0.320155 Br\n0.446817 0.250000 0.820154 Br\n0.946817 0.250000 0.679845 Br\n0.874728 0.250000 0.039445 O\n0.374727 0.250000 0.460555 O\n0.125273 0.750000 0.960555 O\n0.625273 0.750000 0.539444 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.05215000069199533,
"volume": 306.80728260193274,
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"formula_full": "H4 Pb4 Br4 O4",
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"formula_anonymous": "ABCD",
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"spacegroup": 62
}
]
}