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{
"id": "jvasp-119317",
"created_at": "2022-09-04T14:38:30.380448Z",
"updated_at": "2022-09-04T14:38:30.380468Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.996268 0.001709 0.645610\n2.468875 4.325279 0.703748\n0.560952 0.526935 8.490599\nLi Co Si O\n2 2 2 8\ndirect\n0.930815 0.079849 0.118511 Li\n0.097886 0.041957 0.632118 Li\n0.616955 0.680387 0.144261 Co\n0.401530 0.339704 0.638787 Co\n0.728653 0.645779 0.776450 Si\n0.255486 0.331321 0.277648 Si\n0.409911 -0.017762 0.778710 O\n0.022520 0.697098 0.682621 O\n0.798003 0.479137 0.963515 O\n0.242538 0.668183 0.198490 O\n0.705043 0.409542 0.679738 O\n0.334752 0.223164 0.465929 O\n0.920953 0.352235 0.272844 O\n0.534965 0.069101 0.169201 O\n",
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"elements": [
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"volume": 180.86955091035168,
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"formula_full": "Li2 Co2 Si2 O8",
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"formula_anonymous": "ABCD4",
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{
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"created_at": "2022-09-04T14:38:17.104008Z",
"updated_at": "2022-09-04T14:38:17.104026Z",
"structure_string": "Pr8 Sb6\n1.0\n7.820766 0.000000 -2.765058\n-3.910384 6.772982 -2.765058\n-0.000000 -0.000000 8.295175\nPr Sb\n8 6\ndirect\n0.359048 0.500000 -0.000000 Pr\n0.640952 0.640952 0.640952 Pr\n0.500000 -0.000000 0.359048 Pr\n0.000000 0.359048 0.500000 Pr\n0.500000 0.000000 0.859049 Pr\n0.000000 0.859048 0.500000 Pr\n0.859049 0.500000 -0.000000 Pr\n0.140952 0.140952 0.140952 Pr\n0.750001 0.875000 0.125000 Sb\n0.625000 0.375000 0.250000 Sb\n0.875000 0.125000 0.750000 Sb\n0.125000 0.750000 0.875000 Sb\n0.375000 0.250000 0.625000 Sb\n0.250000 0.625000 0.375000 Sb\n",
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],
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"density": 7.0209882465690105,
"density_atomic": 0.03186201735326198,
"volume": 439.3946511540238,
"volume_molar": 18.900688846004485,
"formula_full": "Pr8 Sb6",
"formula_reduced": "Pr4Sb3",
"formula_anonymous": "A3B4",
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"spacegroup": 220
},
{
"id": "jvasp-119316",
"created_at": "2022-09-04T14:38:30.342863Z",
"updated_at": "2022-09-04T14:38:30.342900Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n5.073329 0.031575 3.295366\n1.461346 4.846530 2.687996\n0.007138 0.031575 6.049632\nMn Cu O\n4 2 8\ndirect\n0.021527 0.978474 0.021526 Mn\n0.228474 0.271527 0.228474 Mn\n0.125001 0.625001 0.625000 Mn\n0.625000 0.625001 0.125000 Mn\n0.625000 0.125001 0.625000 Cu\n0.625001 0.625001 0.625000 Cu\n0.364542 0.406855 0.364541 O\n0.358094 0.407930 0.826048 O\n0.364542 0.864065 0.364541 O\n0.423952 0.842073 0.891906 O\n0.826049 0.407930 0.358094 O\n0.891907 0.842073 0.423951 O\n0.885459 0.385938 0.885458 O\n0.885460 0.843148 0.885458 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cu-Mn-O",
"density": 5.324841376991479,
"density_atomic": 0.0945450691793827,
"volume": 148.07752663904083,
"volume_molar": 6.3695979200925255,
"formula_full": "Mn4 Cu2 O8",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-45869",
"created_at": "2022-09-04T14:38:05.642939Z",
"updated_at": "2022-09-04T14:38:05.642957Z",
"structure_string": "Mg3 Fe3 O8\n1.0\n0.001852 4.162762 4.162762\n4.162762 0.001852 4.162762\n4.162762 4.162762 0.001852\nMg Fe O\n3 3 8\ndirect\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.125000 0.625000 0.625000 Mg\n0.993782 0.993782 0.993782 Fe\n0.256217 0.256217 0.256217 Fe\n0.625000 0.625000 0.625000 Fe\n0.855203 0.393160 0.393160 O\n0.382777 0.382777 0.382777 O\n0.393160 0.855203 0.393160 O\n0.393160 0.393160 0.855203 O\n0.856839 0.394796 0.856839 O\n0.856839 0.856839 0.394796 O\n0.394796 0.856839 0.856839 O\n0.867222 0.867222 0.867222 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.243626782682752,
"density_atomic": 0.09710536317985459,
"volume": 144.17329323067122,
"volume_molar": 6.2016561833418375,
"formula_full": "Mg3 Fe3 O8",
"formula_reduced": "Mg3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy_above_hull": 2.237147260714285,
"spacegroup": 166
},
{
"id": "jvasp-52345",
"created_at": "2022-09-04T14:38:17.067283Z",
"updated_at": "2022-09-04T14:38:17.067300Z",
"structure_string": "Ce3 Th2 O9\n1.0\n3.915862 0.000444 -0.000680\n-0.000504 5.608558 -0.001439\n-1.955796 -2.802592 9.829348\nCe Th O\n3 2 9\ndirect\n0.396676 0.388232 0.792127 Ce\n0.000660 0.039354 0.000053 Ce\n0.604617 0.596163 0.207980 Ce\n0.198113 0.193160 0.394963 Th\n0.803192 0.798246 0.605141 Th\n0.912311 0.669995 0.823416 O\n0.302012 0.545198 0.602775 O\n0.299834 0.044681 0.598429 O\n0.088995 0.846647 0.176694 O\n0.699309 0.942488 0.397335 O\n0.898230 0.155532 0.795215 O\n0.701459 0.446310 0.401673 O\n0.103080 0.360384 0.204895 O\n0.500652 0.263041 0.000052 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.911567546493932,
"density_atomic": 0.06485918768493337,
"volume": 215.85222540880147,
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"formula_full": "Ce3 Th2 O9",
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"formula_anonymous": "A2B3C9",
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"spacegroup": 44
},
{
"id": "jvasp-9489",
"created_at": "2022-09-04T14:38:28.529857Z",
"updated_at": "2022-09-04T14:38:28.529875Z",
"structure_string": "Mg2 Ni2 F10\n1.0\n4.880318 -0.437458 1.162368\n-1.751207 4.697262 1.417641\n0.610341 -0.539709 7.303481\nMg Ni F\n2 2 10\ndirect\n0.699601 0.470709 0.762148 Mg\n0.296705 0.524879 0.239634 Mg\n-0.001837 0.997797 0.000883 Ni\n0.498150 -0.002210 0.500887 Ni\n0.625781 0.875757 0.257763 F\n0.370547 0.119843 0.744001 F\n0.487742 0.305582 0.350995 F\n0.120590 0.749405 0.119984 F\n0.267851 0.290230 0.047431 F\n0.892119 0.241016 0.463851 F\n0.728485 0.705349 -0.045657 F\n0.104186 0.754540 0.537903 F\n0.875759 0.246175 0.881750 F\n0.508540 0.690003 0.650799 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 3.6275588669752055,
"density_atomic": 0.08591456454465582,
"volume": 162.95258055720248,
"volume_molar": 7.009452695147947,
"formula_full": "Mg2 Ni2 F10",
"formula_reduced": "MgNiF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0028271428571429,
"spacegroup": 2
},
{
"id": "jvasp-48085",
"created_at": "2022-09-04T14:38:28.603683Z",
"updated_at": "2022-09-04T14:38:28.603711Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.016560 -0.007085 -0.009346\n0.007535 5.174781 -0.000091\n0.046373 -0.000012 6.547651\nLi Co Si O\n2 2 2 8\ndirect\n0.499171 0.674867 0.758960 Li\n0.999172 0.325140 0.258970 Li\n0.995659 0.327431 0.761608 Co\n0.495639 0.672562 0.261601 Co\n0.494715 0.180041 0.508782 Si\n0.994691 0.819959 0.008800 Si\n0.058870 0.130948 0.998034 O\n0.112498 0.668725 0.805519 O\n0.628719 0.315345 0.712189 O\n0.169962 0.233468 0.519463 O\n0.558891 0.869047 0.498022 O\n0.612488 0.331255 0.305489 O\n0.128690 0.684665 0.212217 O\n0.669939 0.766540 0.019462 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08236408981879728,
"volume": 169.97698913203914,
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"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-86903",
"created_at": "2022-09-04T14:38:17.022762Z",
"updated_at": "2022-09-04T14:38:17.022782Z",
"structure_string": "Ti8 Fe2 Bi4\n1.0\n4.701827 0.000004 1.564062\n2.350919 7.448467 0.782035\n-0.000138 0.000004 7.849716\nTi Fe Bi\n8 2 4\ndirect\n0.579269 0.729523 0.111940 Ti\n0.920732 0.888060 0.270477 Ti\n0.308799 0.111938 0.270474 Ti\n0.808800 0.270473 0.111938 Ti\n0.691202 0.888061 0.729527 Ti\n0.079268 0.111939 0.729524 Ti\n0.420732 0.270476 0.888061 Ti\n0.191201 0.729526 0.888062 Ti\n0.250000 0.000001 -0.000001 Fe\n0.750001 -0.000001 0.000001 Fe\n0.360184 0.779630 0.500001 Bi\n0.139817 0.500000 0.220370 Bi\n0.639817 0.220369 0.500000 Bi\n0.860184 0.500000 0.779631 Bi\n",
"nsites": 14,
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],
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"density": 8.036919202932069,
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"volume": 274.90960329236805,
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"formula_full": "Ti8 Fe2 Bi4",
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"spacegroup": 140
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{
"id": "jvasp-12360",
"created_at": "2022-09-04T14:38:16.991921Z",
"updated_at": "2022-09-04T14:38:16.991947Z",
"structure_string": "In4 Fe2 S8\n1.0\n6.519989 -0.000000 3.764317\n2.173330 6.147104 3.764317\n0.000000 0.000000 7.528634\nIn Fe S\n4 2 8\ndirect\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 -0.000000 0.500000 In\n0.875000 0.874999 0.875000 Fe\n0.125000 0.125000 0.125000 Fe\n0.749170 0.749169 0.749170 S\n0.250831 0.250830 0.747508 S\n0.250831 0.747508 0.250831 S\n0.747509 0.250830 0.250831 S\n0.749170 0.252492 0.749169 S\n0.252492 0.749169 0.749170 S\n0.250831 0.250830 0.250831 S\n0.749170 0.749169 0.252492 S\n",
"nsites": 14,
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],
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"volume": 301.7405019948448,
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"formula_full": "In4 Fe2 S8",
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{
"id": "jvasp-10056",
"created_at": "2022-09-04T14:38:05.718879Z",
"updated_at": "2022-09-04T14:38:05.718899Z",
"structure_string": "Zn2 Co4 O8\n1.0\n5.856377 0.029258 -0.051003\n2.953526 5.057142 -0.051003\n2.894991 1.671424 4.727500\nZn Co O\n2 4 8\ndirect\n0.125001 0.624999 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.992283 0.992282 0.007719 Co\n0.257718 0.257718 0.242282 Co\n0.625001 0.625000 0.125001 Co\n0.625001 0.624999 0.625001 Co\n0.396973 0.396973 0.356453 O\n0.402725 0.852768 0.372253 O\n0.396973 0.396972 0.849602 O\n0.852770 0.402724 0.372253 O\n0.397232 0.847274 0.877748 O\n0.847276 0.397230 0.877748 O\n0.853028 0.853027 0.400400 O\n0.853028 0.853026 0.893548 O\n",
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],
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"formula_full": "Zn2 Co4 O8",
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"spacegroup": 74
},
{
"id": "jvasp-9814",
"created_at": "2022-09-04T14:38:30.549894Z",
"updated_at": "2022-09-04T14:38:30.549924Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n5.374269 -0.000000 -2.821561\n-1.481354 5.166079 -2.821560\n-0.248002 -0.329112 6.056633\nZn Mo O\n2 4 8\ndirect\n0.375001 0.625000 0.750000 Zn\n0.625001 0.375000 0.250000 Zn\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.752752 0.758071 0.505504 O\n0.752569 0.247250 0.994497 O\n0.241930 0.247250 0.994497 O\n0.247250 0.241930 0.494497 O\n0.247250 0.752568 0.494497 O\n0.247433 0.752751 0.005504 O\n0.752751 0.247432 0.505504 O\n0.758071 0.752751 0.005504 O\n",
"nsites": 14,
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],
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"formula_full": "Zn2 Mo4 O8",
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"spacegroup": 227
},
{
"id": "jvasp-13168",
"created_at": "2022-09-04T14:38:16.918641Z",
"updated_at": "2022-09-04T14:38:16.918660Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.948572 -0.002611 0.000000\n1.887320 4.574537 0.000000\n0.000000 -0.000000 6.068349\nLi Co P O\n2 2 2 8\ndirect\n0.331435 0.331437 0.750000 Li\n0.668563 0.668564 0.250000 Li\n0.000000 0.000000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.351127 0.351129 0.250000 P\n0.648871 0.648872 0.750000 P\n0.243503 0.694850 0.250000 O\n0.756495 0.305151 0.750000 O\n0.245680 0.245681 0.458403 O\n0.754321 0.754320 0.958404 O\n0.245680 0.245681 0.041597 O\n0.694850 0.243505 0.250000 O\n0.754321 0.754320 0.541596 O\n0.305150 0.756496 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 137.40170324172732,
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"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
}
]
}