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{
"id": "jvasp-57352",
"created_at": "2022-09-04T14:37:43.102508Z",
"updated_at": "2022-09-04T14:37:43.102529Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.045192 0.006688 1.519974\n1.764959 5.781808 1.519974\n0.013349 0.009894 6.813846\nEr Mo Cl O\n2 2 2 8\ndirect\n0.221791 0.221790 0.890903 Er\n0.778209 0.778210 0.109097 Er\n0.637471 0.637470 0.730273 Mo\n0.362529 0.362529 0.269727 Mo\n0.009031 0.009030 0.236977 Cl\n0.990969 0.990969 0.763023 Cl\n0.509221 0.892334 0.845601 O\n0.490779 0.107666 0.154399 O\n0.107666 0.490779 0.154399 O\n0.543706 0.543706 0.199277 O\n0.294987 0.294987 0.537900 O\n0.892334 0.509221 0.845601 O\n0.705013 0.705013 0.462100 O\n0.456294 0.456294 0.800722 O\n",
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{
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"structure_string": "Sn2 C4 O8\n1.0\n5.060256 -0.000500 2.063005\n2.366101 5.166445 1.432657\n-0.002149 0.115713 7.244193\nSn C O\n2 4 8\ndirect\n0.865023 0.749960 0.250016 Sn\n0.134978 0.250039 0.749983 Sn\n0.894003 0.136873 0.470108 C\n0.500990 0.363102 0.029949 C\n0.105998 0.863126 0.529891 C\n0.499011 0.636896 0.970050 C\n0.126072 0.673498 0.461236 O\n0.260798 0.826498 0.038663 O\n0.873929 0.326500 0.538763 O\n0.739203 0.173500 0.961336 O\n0.754570 0.155980 0.358988 O\n0.269561 0.343940 0.141110 O\n0.245431 0.844018 0.641011 O\n0.730440 0.656059 0.858890 O\n",
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"formula_full": "Sn2 C4 O8",
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{
"id": "jvasp-58128",
"created_at": "2022-09-04T14:37:37.646412Z",
"updated_at": "2022-09-04T14:37:37.646440Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n5.210995 -0.000000 -2.735839\n-1.436350 5.009129 -2.735839\n0.298823 0.396551 6.899824\nMg Ag O\n2 4 8\ndirect\n0.374999 0.625000 0.749999 Mg\n0.624999 0.375000 0.249999 Mg\n-0.000000 -0.000000 0.500000 Ag\n0.000000 0.500000 -0.000000 Ag\n0.499999 -0.000000 0.499999 Ag\n0.000000 0.000000 0.000000 Ag\n0.734890 0.752568 0.469782 O\n0.782785 0.265109 0.030217 O\n0.247432 0.265109 0.030217 O\n0.265108 0.247433 0.530217 O\n0.265108 0.782786 0.530217 O\n0.217214 0.734891 -0.030218 O\n0.734890 0.217214 0.469782 O\n0.752567 0.734891 -0.030218 O\n",
"nsites": 14,
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"volume": 191.40979842003557,
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"formula_full": "Mg2 Ag4 O8",
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{
"id": "jvasp-56345",
"created_at": "2022-09-04T14:37:37.227776Z",
"updated_at": "2022-09-04T14:37:37.227795Z",
"structure_string": "Li2 Mg2 V2 O8\n1.0\n5.161762 0.009923 0.000000\n-2.063135 4.731529 -0.000000\n-0.000000 0.000000 6.244038\nLi Mg V O\n2 2 2 8\ndirect\n0.838319 0.161680 0.250000 Li\n0.161680 0.838320 0.750000 Li\n0.499999 0.500000 0.000000 Mg\n0.499999 0.500000 0.500000 Mg\n0.144994 0.855005 0.250000 V\n0.855004 0.144994 0.750000 V\n0.259025 0.740974 0.472637 O\n0.736282 0.772982 0.750000 O\n0.263717 0.227018 0.250000 O\n0.740973 0.259026 0.972637 O\n0.740973 0.259026 0.527363 O\n0.772981 0.736283 0.250000 O\n0.227017 0.263717 0.750000 O\n0.259025 0.740974 0.027363 O\n",
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"elements": [
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"formula_full": "Li2 Mg2 V2 O8",
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"spacegroup": 63
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{
"id": "jvasp-53255",
"created_at": "2022-09-04T14:37:58.652338Z",
"updated_at": "2022-09-04T14:37:58.652357Z",
"structure_string": "Co2 Ni4 S8\n1.0\n5.763691 -0.000000 3.327668\n1.921230 5.434060 3.327668\n-0.000000 -0.000000 6.655337\nCo Ni S\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Co\n0.875000 0.875000 0.875001 Co\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500001 Ni\n-0.000000 0.500000 0.500000 Ni\n0.267806 0.744065 0.744066 S\n0.732194 0.255935 0.255936 S\n0.255935 0.255935 0.255935 S\n0.255935 0.255935 0.732195 S\n0.744065 0.267806 0.744066 S\n0.744065 0.744065 0.267807 S\n0.744065 0.744065 0.744066 S\n0.255935 0.732194 0.255935 S\n",
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"formula_full": "Co2 Ni4 S8",
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{
"id": "jvasp-56860",
"created_at": "2022-09-04T14:37:58.569763Z",
"updated_at": "2022-09-04T14:37:58.569795Z",
"structure_string": "Ti6 Ni8\n1.0\n6.135934 -0.020028 -2.720718\n-4.176600 4.495120 -2.720718\n-0.008769 -0.020028 6.712073\nTi Ni\n6 8\ndirect\n0.499463 0.894617 0.761595 Ti\n0.238404 0.500536 0.105381 Ti\n0.500535 0.105381 0.238403 Ti\n0.105382 0.238404 0.500535 Ti\n0.894617 0.761595 0.499463 Ti\n0.761595 0.499463 0.894617 Ti\n0.580057 0.739956 0.058839 Ni\n0.419941 0.260043 0.941159 Ni\n0.739955 0.058839 0.580057 Ni\n0.058840 0.580057 0.739955 Ni\n0.260043 0.941160 0.419941 Ni\n0.000000 0.000000 0.000000 Ni\n0.941159 0.419942 0.260043 Ni\n0.499999 0.499999 0.499999 Ni\n",
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"elements": [
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"density": 6.833136896446582,
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"volume": 183.8996685214618,
"volume_molar": 7.9104977825256,
"formula_full": "Ti6 Ni8",
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"spacegroup": 148
},
{
"id": "jvasp-22116",
"created_at": "2022-09-04T14:37:44.063348Z",
"updated_at": "2022-09-04T14:37:44.063374Z",
"structure_string": "Pr2 Pd4 O8\n1.0\n5.314017 0.000000 -2.645885\n-1.317404 5.148128 -2.645885\n-0.013159 -0.016951 6.632871\nPr Pd O\n2 4 8\ndirect\n0.875001 0.625000 0.749999 Pr\n0.125000 0.375000 0.250000 Pr\n0.500000 -0.000000 -0.000000 Pd\n-0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500001 0.500000 -0.000000 Pd\n0.825016 0.627824 0.350879 O\n0.723058 0.325015 0.850880 O\n0.127823 0.025866 0.850880 O\n0.525866 0.223058 0.350880 O\n0.174986 0.372177 0.649120 O\n0.276943 0.674986 0.149120 O\n0.474135 0.776943 0.649119 O\n0.872178 0.974135 0.149119 O\n",
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"formula_full": "Pr2 Pd4 O8",
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{
"id": "jvasp-10835",
"created_at": "2022-09-04T14:37:56.514335Z",
"updated_at": "2022-09-04T14:37:56.514351Z",
"structure_string": "Ca2 Cr4 S8\n1.0\n6.446981 0.000000 3.722167\n2.148993 6.078272 3.722167\n-0.000000 -0.000000 7.444332\nCa Cr S\n2 4 8\ndirect\n0.875000 0.874999 0.875001 Ca\n0.125000 0.125000 0.125000 Ca\n0.500001 0.500000 0.500000 Cr\n0.500001 0.500000 0.000001 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500001 0.000000 0.500000 Cr\n0.731003 0.731002 0.731005 S\n0.268997 0.268997 0.693010 S\n0.268998 0.693007 0.268998 S\n0.693009 0.268997 0.268998 S\n0.731002 0.306991 0.731003 S\n0.306991 0.731002 0.731003 S\n0.268997 0.268997 0.268998 S\n0.731003 0.731002 0.306991 S\n",
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"density": 3.100363702539926,
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"volume": 291.7173464161776,
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"formula_full": "Ca2 Cr4 S8",
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{
"id": "jvasp-11811",
"created_at": "2022-09-04T14:37:37.875556Z",
"updated_at": "2022-09-04T14:37:37.875585Z",
"structure_string": "Ba4 Mn4 Sb4 O2\n1.0\n2.363380 -4.093494 -0.000000\n2.363380 4.093494 0.000000\n0.000000 -0.000000 19.923642\nBa Mn Sb O\n4 4 4 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.149354 Mn\n0.666667 0.333333 0.350646 Mn\n0.333333 0.666667 0.850646 Mn\n0.333333 0.666667 0.649354 Mn\n0.666667 0.333333 0.614038 Sb\n0.666667 0.333333 0.885962 Sb\n0.333333 0.666667 0.385962 Sb\n0.333333 0.666667 0.114038 Sb\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
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"formula_full": "Ba4 Mn4 Sb4 O2",
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{
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"updated_at": "2022-09-04T14:37:37.643477Z",
"structure_string": "Zr2 Ti4 H8\n1.0\n4.077397 4.077397 0.000000\n-0.000000 4.077397 4.077397\n4.077397 0.000000 4.077397\nZr Ti H\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.431726 0.856092 0.856092 H\n0.856092 0.856092 0.431726 H\n0.856092 0.431726 0.856092 H\n0.856092 0.856092 0.856092 H\n0.818275 0.393909 0.393909 H\n0.393909 0.393909 0.818275 H\n0.393909 0.818275 0.393909 H\n0.393909 0.393909 0.393909 H\n",
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{
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"created_at": "2022-09-04T14:37:41.769067Z",
"updated_at": "2022-09-04T14:37:41.769095Z",
"structure_string": "Bi4 Pd6 S4\n1.0\n6.889098 -0.000000 -2.435664\n-3.444548 5.966134 -2.435664\n0.000000 0.000000 7.306992\nBi Pd S\n4 6 4\ndirect\n0.492221 0.500000 0.000000 Bi\n0.500000 0.000000 0.492222 Bi\n-0.000000 0.492221 0.500000 Bi\n0.007778 0.007778 0.007778 Bi\n0.250000 0.530138 0.280139 Pd\n0.969861 0.219861 0.750001 Pd\n0.219861 0.749999 0.969861 Pd\n0.530139 0.280139 0.250000 Pd\n0.280139 0.250000 0.530139 Pd\n0.750000 0.969861 0.219862 Pd\n0.944508 0.500000 0.000001 S\n0.555492 0.555492 0.555492 S\n0.500000 -0.000000 0.944508 S\n-0.000001 0.944507 0.500000 S\n",
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},
{
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"created_at": "2022-09-04T14:37:57.546940Z",
"updated_at": "2022-09-04T14:37:57.546966Z",
"structure_string": "Nd4 O10\n1.0\n5.286721 0.000000 -2.026300\n-0.839433 5.499916 -2.190124\n-0.220816 -0.856676 7.333695\nNd O\n4 10\ndirect\n0.678996 0.840156 0.780565 Nd\n0.898433 0.659844 0.219436 Nd\n0.321004 0.159844 0.219435 Nd\n0.101566 0.340156 0.780564 Nd\n0.382054 0.656672 0.377470 O\n0.004583 0.843328 0.622530 O\n0.617945 0.343328 0.622530 O\n0.995416 0.156672 0.377470 O\n0.946006 0.250000 0.000000 O\n0.053994 0.750001 0.000001 O\n0.474856 0.522047 0.196553 O\n0.278303 0.977953 0.803447 O\n0.525144 0.477953 0.803447 O\n0.721697 0.022046 0.196553 O\n",
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}
]
}