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{
"id": "jvasp-67381",
"created_at": "2022-09-04T14:36:06.825253Z",
"updated_at": "2022-09-04T14:36:06.825263Z",
"structure_string": "Be1 Fe1 Ni1\n1.0\n-1.253076 1.253076 4.661505\n1.253076 -1.253076 4.661505\n1.253076 1.253076 -4.661505\nBe Fe Ni\n1 1 1\ndirect\n0.004993 0.004993 0.000000 Be\n0.343160 0.343160 0.000000 Fe\n0.651848 0.651848 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:36:58.142973Z",
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"structure_string": "Mn1 Ni3 O4\n1.0\n5.555638 -0.428286 0.000000\n-2.265474 5.090793 0.000000\n0.000000 0.000000 2.858652\nMn Ni O\n1 3 4\ndirect\n0.500000 0.499999 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.211081 0.788919 0.000000 O\n0.728660 0.728659 0.500000 O\n0.271340 0.271340 0.500000 O\n0.788920 0.211080 0.000000 O\n",
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{
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"structure_string": "Mg6 Re2 H14\n1.0\n2.419913 -4.191413 0.000000\n2.419913 4.191413 -0.000000\n0.000000 0.000000 10.584395\nMg Re H\n6 2 14\ndirect\n0.333332 0.666666 0.430875 Mg\n0.666666 0.333332 0.569125 Mg\n0.666666 0.333332 0.930874 Mg\n0.333332 0.666666 0.069125 Mg\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.169432 0.830566 0.599241 H\n0.661134 0.830566 0.599241 H\n0.169432 0.338865 0.599241 H\n0.830566 0.169432 0.400758 H\n0.338865 0.169432 0.400758 H\n0.830566 0.661134 0.400758 H\n0.169432 0.830566 0.900758 H\n0.338865 0.169432 0.099241 H\n0.830566 0.661134 0.099241 H\n0.333332 0.666666 0.250000 H\n0.661134 0.830566 0.900758 H\n0.169432 0.338865 0.900758 H\n0.830566 0.169432 0.099241 H\n0.666666 0.333332 0.750000 H\n",
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"density": 4.117127552844265,
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"formula_full": "Mg6 Re2 H14",
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{
"id": "jvasp-35378",
"created_at": "2022-09-04T14:37:43.012489Z",
"updated_at": "2022-09-04T14:37:43.012516Z",
"structure_string": "Ti3 B4\n1.0\n3.038391 0.000000 0.000000\n-0.000000 3.271078 0.000000\n-1.519195 -1.635539 6.873804\nTi B\n3 4\ndirect\n0.685618 0.185618 0.371238 Ti\n0.314380 0.814382 0.628762 Ti\n0.000000 0.000000 0.000000 Ti\n0.868701 0.368703 0.737405 B\n0.131297 0.631297 0.262594 B\n0.435615 0.435616 0.871234 B\n0.564383 0.564384 0.128766 B\n",
"nsites": 7,
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"elements": [
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],
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"volume": 68.31745912255798,
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"formula_full": "Ti3 B4",
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},
{
"id": "jvasp-48336",
"created_at": "2022-09-04T14:36:18.663073Z",
"updated_at": "2022-09-04T14:36:18.663101Z",
"structure_string": "Mn1 Ni3 O4\n1.0\n0.000000 2.021319 2.021319\n-4.786625 2.017459 -2.017459\n-4.786625 -2.017459 2.017459\nMn Ni O\n1 3 4\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.788939 0.788939 O\n0.500000 0.271330 0.728671 O\n0.500000 0.728671 0.271330 O\n0.000000 0.211062 0.211062 O\n",
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"density_atomic": 0.10246157210296955,
"volume": 78.07805244253268,
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"formula_full": "Mn1 Ni3 O4",
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"spacegroup": 65
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{
"id": "jvasp-54400",
"created_at": "2022-09-04T14:37:38.720430Z",
"updated_at": "2022-09-04T14:37:38.720450Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.781399 0.010188 0.003313\n2.879527 5.011669 0.006177\n2.887328 1.669479 4.723723\nMg Fe O\n2 4 8\ndirect\n0.874998 0.374999 0.875003 Mg\n0.125003 0.625002 0.124997 Mg\n0.500000 0.000000 0.499999 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.736990 0.788535 0.737142 O\n0.262669 0.762854 0.711472 O\n0.262852 0.762669 0.263009 O\n0.737332 0.237147 0.288528 O\n0.711466 0.763012 0.262673 O\n0.288534 0.236989 0.737327 O\n0.737148 0.237332 0.736990 O\n0.263011 0.211466 0.262858 O\n",
"nsites": 14,
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"elements": [
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"density": 4.860979587780993,
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"volume": 136.63728445422527,
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"formula_full": "Mg2 Fe4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-48885",
"created_at": "2022-09-04T14:35:41.622054Z",
"updated_at": "2022-09-04T14:35:41.622082Z",
"structure_string": "Li6 Co1 Si2 O8\n1.0\n5.036924 -0.018817 -0.009136\n0.534795 5.428287 -0.048474\n1.136922 0.042704 6.063707\nLi Co Si O\n6 1 2 8\ndirect\n0.846529 0.603145 0.188887 Li\n0.382605 0.737393 0.966835 Li\n0.234393 0.630158 0.393297 Li\n0.765605 0.369841 0.606704 Li\n0.617393 0.262606 0.033166 Li\n0.153469 0.396854 0.811113 Li\n0.499999 -0.000001 0.500000 Co\n0.121625 0.196180 0.276951 Si\n0.878373 0.803820 0.723049 Si\n0.702593 0.071006 0.774966 O\n0.211732 0.782719 0.705280 O\n0.297405 0.928993 0.225035 O\n0.808946 0.714053 0.482919 O\n0.765752 0.588975 0.899691 O\n0.234246 0.411024 0.100310 O\n0.191052 0.285946 0.517082 O\n0.788266 0.217280 0.294721 O\n",
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"elements": [
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"density_atomic": 0.10245794095970269,
"volume": 165.92174155330918,
"volume_molar": 5.877671075166876,
"formula_full": "Li6 Co1 Si2 O8",
"formula_reduced": "Li6Co(SiO4)2",
"formula_anonymous": "AB2C6D8",
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"spacegroup": 2
},
{
"id": "jvasp-9934",
"created_at": "2022-09-04T14:37:07.705206Z",
"updated_at": "2022-09-04T14:37:07.705226Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.006875 -0.000000 2.890721\n1.668958 4.720527 2.890721\n0.000000 0.000000 5.781442\nMg Fe O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Mg\n0.875001 0.875001 0.874999 Mg\n0.500001 0.500000 -0.000001 Fe\n0.500001 0.500000 0.499999 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.737156 0.737155 0.737154 O\n0.262845 0.262845 0.711465 O\n0.262845 0.711466 0.262845 O\n0.711466 0.262845 0.262844 O\n0.737156 0.288535 0.737154 O\n0.288535 0.737155 0.737154 O\n0.262845 0.262845 0.262845 O\n0.737156 0.737155 0.288533 O\n",
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"formula_full": "Mg2 Fe4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-10648",
"created_at": "2022-09-04T14:37:28.810806Z",
"updated_at": "2022-09-04T14:37:28.810834Z",
"structure_string": "Mg2 Co4 O8\n1.0\n5.781421 0.000103 0.000073\n2.890799 5.007011 -0.000000\n2.890799 1.669004 4.720655\nMg Co O\n2 4 8\ndirect\n0.984800 0.005066 0.005066 Mg\n0.123834 0.625388 0.625389 Mg\n0.259919 0.246693 0.246694 Co\n0.625302 0.123146 0.625776 Co\n0.625302 0.625775 0.123147 Co\n0.625302 0.625774 0.625776 Co\n0.404126 0.375785 0.375786 O\n0.404126 0.375785 0.844302 O\n0.404126 0.844301 0.375786 O\n0.841080 0.386306 0.386307 O\n0.414289 0.861902 0.861904 O\n0.845934 0.414294 0.869886 O\n0.845934 0.869884 0.414296 O\n0.845934 0.869884 0.869886 O\n",
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{
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"created_at": "2022-09-04T14:35:45.868322Z",
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"structure_string": "Li1 Y1 O3\n1.0\n3.654448 0.000000 -0.000000\n-0.000000 3.654448 -0.000000\n0.000000 0.000000 3.654448\nLi Y O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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},
{
"id": "jvasp-46920",
"created_at": "2022-09-04T14:38:01.807857Z",
"updated_at": "2022-09-04T14:38:01.807871Z",
"structure_string": "Li4 V2 O6 F2\n1.0\n5.010989 -0.026979 -0.009070\n-1.937450 4.788662 -0.049315\n-0.139462 -0.226766 5.710526\nLi V O F\n4 2 6 2\ndirect\n0.821223 0.474227 0.874602 Li\n0.763154 0.488040 0.377157 Li\n0.276981 0.526532 0.600047 Li\n0.233919 0.010761 0.376736 Li\n0.696460 0.925958 0.134819 V\n0.271384 0.071410 0.871935 V\n0.967405 0.783566 0.111770 O\n0.517805 0.220123 0.119133 O\n0.471364 0.254310 0.649855 O\n0.507846 0.754946 0.357600 O\n0.465658 0.783227 0.890147 O\n0.018742 0.217950 0.891826 O\n0.978230 0.240196 0.364760 F\n0.025108 0.744107 0.632840 F\n",
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"spacegroup": 1
},
{
"id": "jvasp-48268",
"created_at": "2022-09-04T14:35:58.317857Z",
"updated_at": "2022-09-04T14:35:58.317872Z",
"structure_string": "Li1 Co3 O6\n1.0\n4.222495 -2.437859 0.000447\n4.218588 2.431090 0.000223\n-1.407444 0.812588 4.750398\nLi Co O\n1 3 6\ndirect\n0.666668 0.666667 -0.000000 Li\n0.497198 0.005608 0.500001 Co\n0.166667 0.666668 0.500000 Co\n0.836138 0.327726 0.500001 Co\n0.240804 0.994160 0.704887 O\n0.092530 0.339175 0.295113 O\n0.765039 0.994160 0.295113 O\n0.568295 0.339175 0.704887 O\n0.438580 0.666668 0.299960 O\n0.894755 0.666668 0.700041 O\n",
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"formula_full": "Li1 Co3 O6",
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"spacegroup": 12
}
]
}