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{
"id": "jvasp-46673",
"created_at": "2022-09-04T14:37:59.935321Z",
"updated_at": "2022-09-04T14:37:59.935339Z",
"structure_string": "Mn8 O4 F12\n1.0\n4.885741 -0.000000 0.000000\n0.000000 6.150604 0.000000\n0.000000 0.000000 10.425498\nMn O F\n8 4 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.515757 0.250000 0.240479 Mn\n0.015757 0.749999 0.259522 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.984243 0.250000 0.740479 Mn\n0.484243 0.749999 0.759522 Mn\n0.345830 0.749999 0.577975 O\n0.845830 0.250000 0.922025 O\n0.154170 0.749999 0.077975 O\n0.654170 0.250000 0.422025 O\n0.229928 0.987936 0.838144 F\n0.254061 0.250000 0.090452 F\n0.770072 0.012063 0.161856 F\n0.770072 0.487937 0.161856 F\n0.270072 0.512063 0.338144 F\n0.270072 0.987936 0.338144 F\n0.754061 0.749999 0.409548 F\n0.245939 0.250000 0.590452 F\n0.729928 0.012063 0.661856 F\n0.729928 0.487937 0.661856 F\n0.229928 0.512063 0.838144 F\n0.745939 0.749999 0.909548 F\n",
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{
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"structure_string": "Bi2 P8 H2 O24\n1.0\n6.568346 -0.003359 -2.661646\n-3.521165 7.746035 -1.328927\n0.008659 -0.057539 8.873393\nBi P H O\n2 8 2 24\ndirect\n0.093802 0.259303 0.259153 Bi\n0.906199 0.740696 0.740846 Bi\n0.091826 0.393830 0.664194 P\n0.908175 0.606169 0.335805 P\n0.214639 0.198796 0.893907 P\n0.785362 0.801203 0.106092 P\n0.428463 0.872646 0.160043 P\n0.571538 0.127353 0.839956 P\n0.383684 0.711852 0.418336 P\n0.616317 0.288147 0.581663 P\n0.531363 0.151362 0.244083 H\n0.468638 0.848637 0.755916 H\n0.877017 0.421657 0.301327 O\n0.828828 0.262584 0.578206 O\n0.171173 0.737415 0.421793 O\n0.685700 0.458582 0.708524 O\n0.314301 0.541417 0.291475 O\n0.550649 0.759527 0.602681 O\n0.449352 0.240472 0.397318 O\n0.517937 0.133433 0.649977 O\n0.814972 0.197402 0.955204 O\n0.185029 0.802597 0.044795 O\n0.122984 0.578342 0.698672 O\n0.574514 0.065483 0.190222 O\n0.538809 0.764440 0.094318 O\n0.461192 0.235559 0.905681 O\n0.958208 0.963441 0.251006 O\n0.041793 0.036559 0.748993 O\n0.482064 0.866566 0.350022 O\n0.248179 0.213380 0.072851 O\n0.811779 0.633765 0.149835 O\n0.188222 0.366234 0.850164 O\n0.812921 0.676272 0.441383 O\n0.187080 0.323728 0.558616 O\n0.425487 0.934516 0.809777 O\n0.751822 0.786619 0.927148 O\n",
"nsites": 36,
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{
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"created_at": "2022-09-04T14:36:10.693436Z",
"updated_at": "2022-09-04T14:36:10.693453Z",
"structure_string": "Mg4 Sn2\n1.0\n5.773721 -0.000000 -0.000000\n-2.886861 5.000190 -0.000000\n0.000000 0.000000 4.965222\nMg Sn\n4 2\ndirect\n0.668420 0.000000 0.500000 Mg\n0.000000 0.668420 0.500000 Mg\n0.331580 0.331580 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.000000 Sn\n",
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{
"id": "jvasp-91323",
"created_at": "2022-09-04T14:36:15.909851Z",
"updated_at": "2022-09-04T14:36:15.909882Z",
"structure_string": "Rb2 V6 Se4 O24\n1.0\n7.146013 -0.000001 0.000000\n-3.573005 6.188630 -0.000000\n0.000000 0.000000 11.395590\nRb V Se O\n2 6 4 24\ndirect\n0.666667 0.333333 0.031157 Rb\n0.333332 0.666667 0.531157 Rb\n0.789899 0.123623 0.709270 V\n0.666275 0.789900 0.209270 V\n0.876377 0.666276 0.709270 V\n0.210100 0.876378 0.209270 V\n0.123622 0.333724 0.209270 V\n0.333724 0.210101 0.709270 V\n0.666667 0.333333 0.477527 Se\n0.333332 0.666667 0.977527 Se\n0.000000 0.000000 0.435852 Se\n0.000000 0.000000 0.935852 Se\n0.119205 0.866056 0.368986 O\n0.880794 0.133944 0.868986 O\n0.746849 0.880794 0.368986 O\n0.133944 0.253150 0.368986 O\n0.866055 0.746850 0.868986 O\n0.253150 0.119206 0.868986 O\n0.748183 0.875513 0.676381 O\n0.216051 0.414764 0.043476 O\n0.872670 0.748184 0.176381 O\n0.875512 0.127330 0.176381 O\n0.124487 0.872671 0.676381 O\n0.127329 0.251816 0.676381 O\n0.251815 0.124487 0.176381 O\n0.540151 0.081113 0.735946 O\n0.585236 0.801287 0.043476 O\n0.459037 0.540151 0.235946 O\n0.918886 0.459037 0.735946 O\n0.540962 0.459849 0.735946 O\n0.459848 0.918887 0.235946 O\n0.198713 0.783949 0.043476 O\n0.414763 0.198714 0.543476 O\n0.783948 0.585236 0.543476 O\n0.081113 0.540963 0.235946 O\n0.801286 0.216051 0.543476 O\n",
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"density": 3.8762589167660506,
"density_atomic": 0.07143439981847668,
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"formula_full": "Rb2 V6 Se4 O24",
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{
"id": "jvasp-56672",
"created_at": "2022-09-04T14:38:30.919075Z",
"updated_at": "2022-09-04T14:38:30.919097Z",
"structure_string": "Y2 Mo2 Cl2 O8\n1.0\n6.094277 -0.002274 1.518874\n1.778964 5.828850 1.518874\n0.009334 0.006908 6.859892\nY Mo Cl O\n2 2 2 8\ndirect\n0.778352 0.778353 0.110256 Y\n0.221646 0.221648 0.889743 Y\n0.362654 0.362654 0.269265 Mo\n0.637345 0.637347 0.730734 Mo\n0.990215 0.990217 0.762517 Cl\n0.009784 0.009784 0.237482 Cl\n0.889515 0.509246 0.846258 O\n0.110483 0.490755 0.153740 O\n0.457696 0.457698 0.798704 O\n0.294801 0.294802 0.535285 O\n0.542302 0.542303 0.201295 O\n0.705198 0.705199 0.464714 O\n0.490754 0.110484 0.153740 O\n0.509244 0.889517 0.846259 O\n",
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"volume": 243.58118530232534,
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"formula_full": "Y2 Mo2 Cl2 O8",
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"spacegroup": 12
},
{
"id": "jvasp-44428",
"created_at": "2022-09-04T14:38:02.084944Z",
"updated_at": "2022-09-04T14:38:02.084969Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n5.823155 -0.000000 -0.000000\n2.911578 5.143058 -0.011102\n2.911578 1.703886 4.852621\nLi Ti V O\n2 2 2 8\ndirect\n0.127665 0.122335 0.122334 Li\n0.872334 0.877667 0.877666 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.500001 0.500000 V\n0.500000 0.500001 0.500000 V\n0.263270 0.259248 0.259248 O\n0.262808 0.258467 0.715915 O\n0.262808 0.715916 0.258467 O\n0.718232 0.259248 0.259248 O\n0.281767 0.740753 0.740752 O\n0.737191 0.741534 0.284084 O\n0.737191 0.284084 0.741534 O\n0.736729 0.740753 0.740752 O\n",
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],
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"formula_full": "Li2 Ti2 V2 O8",
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"spacegroup": 74
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{
"id": "jvasp-102420",
"created_at": "2022-09-04T14:36:42.415627Z",
"updated_at": "2022-09-04T14:36:42.415650Z",
"structure_string": "Rb2 Tl2 Cl6\n1.0\n6.781208 -0.000000 3.915132\n2.260403 6.393384 3.915132\n-0.000000 -0.000000 7.830264\nRb Tl Cl\n2 2 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.762982 0.237018 0.237018 Cl\n0.237018 0.237018 0.762981 Cl\n0.237018 0.762982 0.762982 Cl\n0.237018 0.762982 0.237018 Cl\n0.762982 0.237018 0.762981 Cl\n0.762982 0.762982 0.237018 Cl\n",
"nsites": 10,
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"formula_full": "Rb2 Tl2 Cl6",
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},
{
"id": "jvasp-51707",
"created_at": "2022-09-04T14:37:54.246343Z",
"updated_at": "2022-09-04T14:37:54.246376Z",
"structure_string": "Li8 H12 Os2\n1.0\n4.076941 2.353823 3.333973\n-4.076941 2.353823 3.333973\n-0.000000 -4.707646 3.333973\nLi H Os\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.750000 Li\n0.638133 0.861865 0.250000 Li\n0.861865 0.249999 0.638134 Li\n0.249999 0.638133 0.861866 Li\n0.138134 0.749999 0.361866 Li\n0.749999 0.361865 0.138134 Li\n0.361865 0.138134 0.750000 Li\n0.292509 0.953809 0.055563 H\n0.055562 0.292509 0.953810 H\n0.953809 0.055562 0.292509 H\n0.555562 0.453808 0.792510 H\n0.792508 0.555562 0.453810 H\n0.453808 0.792508 0.555563 H\n0.444437 0.546190 0.207491 H\n0.944436 0.707490 0.046191 H\n0.046190 0.944436 0.707491 H\n0.499999 0.499999 0.500000 H\n0.207490 0.444436 0.546191 H\n0.546190 0.207490 0.444437 H\n0.707490 0.046190 0.944437 Os\n0.000000 0.000000 0.000000 Os\n",
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"volume": 191.96478088244749,
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{
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"created_at": "2022-09-04T14:36:10.603080Z",
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"structure_string": "Pt1 N2 Cl6\n1.0\n-4.536492 -4.536492 -0.000000\n-4.536492 -0.000000 -4.536492\n0.000000 -4.536492 -4.536492\nPt N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.747851 0.252149 0.252149 Cl\n0.747851 0.252149 0.747851 Cl\n0.747851 0.747851 0.252149 Cl\n0.252149 0.747851 0.747851 Cl\n0.252149 0.747851 0.252149 Cl\n0.252149 0.252149 0.747851 Cl\n",
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{
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"structure_string": "Cu2 H4 O4\n1.0\n1.492204 5.225412 0.000000\n-1.512010 5.221887 0.000000\n0.000000 0.000000 5.327090\nCu H O\n2 4 4\ndirect\n0.178952 0.179342 0.239394 Cu\n0.821047 0.820659 0.739394 Cu\n0.510461 0.511287 0.411412 H\n0.489538 0.488714 0.911412 H\n0.883990 0.882971 0.225517 H\n0.116009 0.117030 0.725517 H\n0.552642 0.553764 0.243967 O\n0.447356 0.446237 0.743967 O\n0.796974 0.796753 0.298244 O\n0.203025 0.203248 0.798244 O\n",
"nsites": 10,
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],
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"volume": 83.59800135349928,
"volume_molar": 5.034389314054432,
"formula_full": "Cu2 H4 O4",
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"spacegroup": 36
},
{
"id": "jvasp-109231",
"created_at": "2022-09-04T14:38:20.135762Z",
"updated_at": "2022-09-04T14:38:20.135788Z",
"structure_string": "Na2 Ga1 Ag1 Br6\n1.0\n6.516091 -0.000000 3.762067\n2.172030 6.143430 3.762067\n-0.000000 -0.000000 7.524134\nNa Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.758977 0.241023 0.241023 Br\n0.241023 0.241023 0.758977 Br\n0.241023 0.758977 0.758977 Br\n0.241023 0.758977 0.241023 Br\n0.758977 0.241023 0.758977 Br\n0.758977 0.758977 0.241024 Br\n",
"nsites": 10,
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],
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"volume": 301.19972873930305,
"volume_molar": 18.138671633419005,
"formula_full": "Na2 Ga1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-99562",
"created_at": "2022-09-04T14:36:59.184615Z",
"updated_at": "2022-09-04T14:36:59.184629Z",
"structure_string": "Li1 Co1 N1\n1.0\n3.120215 0.000000 0.000000\n-1.560108 2.731041 0.000000\n0.000000 -0.000000 4.016383\nLi Co N\n1 1 1\ndirect\n0.668165 0.336329 -0.000000 Li\n0.999132 0.998262 0.500000 Co\n0.666105 0.332208 0.500000 N\n",
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"volume": 34.22534704640197,
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}
]
}