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{
"id": "jvasp-113038",
"created_at": "2022-09-04T14:38:44.338972Z",
"updated_at": "2022-09-04T14:38:44.339000Z",
"structure_string": "Ba2 Ti2 Ge6 O18\n1.0\n6.867752 0.000000 0.000000\n-3.433877 5.947647 0.000000\n-0.000000 -0.000000 10.276863\nBa Ti Ge O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.666666 0.333333 -0.000000 Ti\n0.666666 0.333333 0.500000 Ti\n0.032434 0.444648 0.750000 Ge\n0.032434 0.587787 0.250000 Ge\n0.555352 0.587787 0.750000 Ge\n0.555352 0.967566 0.250000 Ge\n0.412213 0.444648 0.250000 Ge\n0.412213 0.967566 0.750000 Ge\n0.418825 0.109008 0.892919 O\n0.262022 0.873278 0.250000 O\n0.126722 0.737978 0.750000 O\n0.611255 0.737978 0.250000 O\n0.126722 0.388745 0.250000 O\n0.690183 0.581175 0.892919 O\n0.690183 0.581175 0.607081 O\n0.690184 0.109008 0.392919 O\n0.890992 0.309816 0.607081 O\n0.418825 0.109008 0.607081 O\n0.418825 0.309816 0.392919 O\n0.690184 0.109008 0.107081 O\n0.611255 0.873278 0.750000 O\n0.890992 0.581175 0.392919 O\n0.418825 0.309816 0.107081 O\n0.890992 0.581175 0.107081 O\n0.890992 0.309816 0.892919 O\n0.262022 0.388745 0.750000 O\n",
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{
"id": "jvasp-114974",
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"structure_string": "Ge2 Cl1\n1.0\n5.843149 0.000000 -0.020440\n0.000000 3.021709 0.000000\n0.014305 0.000000 4.346155\nGe Cl\n2 1\ndirect\n-0.147187 0.000000 -0.033596 Ge\n0.084657 0.000000 0.466427 Ge\n0.462531 0.000000 -0.032831 Cl\n",
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"elements": [
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"spacegroup": 25
},
{
"id": "jvasp-115612",
"created_at": "2022-09-04T14:38:44.335926Z",
"updated_at": "2022-09-04T14:38:44.335956Z",
"structure_string": "Be1 Cd1 Br1\n1.0\n3.123411 1.295147 0.000000\n1.902678 7.724748 0.000000\n0.000000 0.000000 3.376968\nBe Cd Br\n1 1 1\ndirect\n0.114439 0.084140 0.000000 Be\n0.205105 0.379295 0.000000 Cd\n-0.070210 -0.145267 0.000000 Br\n",
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"density": 4.569825836536506,
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"volume": 73.15632210895477,
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"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-114960",
"created_at": "2022-09-04T14:38:44.331801Z",
"updated_at": "2022-09-04T14:38:44.331827Z",
"structure_string": "Ga1 I2\n1.0\n5.654107 0.000000 0.000000\n0.000000 4.370648 0.000000\n0.000000 0.000000 6.501169\nGa I\n1 2\ndirect\n0.428437 0.000000 0.000000 Ga\n-0.014218 0.000000 0.746606 I\n-0.014218 0.000000 0.253393 I\n",
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"elements": [
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"density": 3.3439898426981878,
"density_atomic": 0.01867325143202059,
"volume": 160.65761289197062,
"volume_molar": 32.250091966701255,
"formula_full": "Ga1 I2",
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"spacegroup": 25
},
{
"id": "jvasp-113027",
"created_at": "2022-09-04T14:38:44.331615Z",
"updated_at": "2022-09-04T14:38:44.331640Z",
"structure_string": "Er16 Mg4 Ni4\n1.0\n8.182003 -0.000000 4.723882\n2.727334 7.714066 4.723882\n-0.000000 -0.000000 9.447763\nEr Mg Ni\n16 4 4\ndirect\n0.184260 0.815740 0.815739 Er\n0.062846 0.062847 0.437153 Er\n0.437153 0.437154 0.062846 Er\n0.062846 0.437154 0.062846 Er\n0.437153 0.062847 0.437153 Er\n0.062846 0.437154 0.437153 Er\n0.211972 0.596009 0.596009 Er\n0.596009 0.211973 0.596009 Er\n0.437153 0.062847 0.062846 Er\n0.596009 0.596009 0.596009 Er\n0.184261 0.184261 0.815739 Er\n0.815738 0.815740 0.184261 Er\n0.184260 0.815740 0.184261 Er\n0.815739 0.184261 0.815739 Er\n0.815739 0.184261 0.184261 Er\n0.596009 0.596009 0.211972 Er\n0.829697 0.829698 0.829697 Mg\n0.829697 0.829698 0.510906 Mg\n0.829697 0.510907 0.829697 Mg\n0.510906 0.829698 0.829697 Mg\n0.391913 0.824259 0.391913 Ni\n0.391913 0.391914 0.391913 Ni\n0.391913 0.391914 0.824259 Ni\n0.824258 0.391914 0.391913 Ni\n",
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"volume": 596.3098387717192,
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"spacegroup": 216
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{
"id": "jvasp-118289",
"created_at": "2022-09-04T14:38:44.331108Z",
"updated_at": "2022-09-04T14:38:44.331133Z",
"structure_string": "Na1 Mo1 F1\n1.0\n4.365881 -0.081717 0.000000\n0.081542 4.341909 0.000000\n0.000000 0.000000 2.527677\nNa Mo F\n1 1 1\ndirect\n-0.090236 0.415938 0.000000 Na\n0.409792 -0.084096 0.000000 Mo\n-0.090206 -0.084052 0.000000 F\n",
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"volume": 47.93214021098796,
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"spacegroup": 47
},
{
"id": "jvasp-113198",
"created_at": "2022-09-04T14:38:44.327941Z",
"updated_at": "2022-09-04T14:38:44.327968Z",
"structure_string": "Li4 Fe4 O2 F8\n1.0\n2.853095 0.000078 -0.000006\n1.427035 4.863422 0.000015\n-0.000017 0.000058 12.764336\nLi Fe O F\n4 4 2 8\ndirect\n0.775024 0.449617 0.888402 Li\n0.224971 0.550385 0.388401 Li\n0.511668 0.976371 0.992409 Li\n0.488331 0.023631 0.492407 Li\n0.750077 0.500110 0.616565 Fe\n0.249926 0.499889 0.116566 Fe\n0.962634 0.075266 0.257554 Fe\n0.037362 0.924730 0.757555 Fe\n0.324301 0.351826 0.254195 O\n0.675694 0.648173 0.754195 O\n0.873612 0.252544 0.028307 F\n0.126389 0.747457 0.528307 F\n0.847864 0.304637 0.466182 F\n0.152135 0.695365 0.966183 F\n0.578276 0.843062 0.143819 F\n0.421729 0.156940 0.643819 F\n0.579211 0.841851 0.352567 F\n0.420785 0.158148 0.852568 F\n",
"nsites": 18,
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"density": 4.0795777843089605,
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"volume": 177.11401639124543,
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"formula_full": "Li4 Fe4 O2 F8",
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{
"id": "jvasp-114957",
"created_at": "2022-09-04T14:38:44.327736Z",
"updated_at": "2022-09-04T14:38:44.327772Z",
"structure_string": "Ga1 I3\n1.0\n7.305507 0.000000 0.000000\n-3.652753 6.326754 -0.000000\n0.000000 -0.000000 4.419587\nGa I\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.341807 0.000000 0.000000 I\n1.000000 0.341807 0.000000 I\n0.658193 0.658193 0.000000 I\n",
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"volume": 204.27395478336183,
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},
{
"id": "jvasp-112808",
"created_at": "2022-09-04T14:38:44.325137Z",
"updated_at": "2022-09-04T14:38:44.325166Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n4.981318 -0.000002 -0.000017\n-0.000000 10.380751 0.001023\n0.000026 -0.000703 6.714223\nLi V Si O\n4 4 4 16\ndirect\n0.242549 0.153069 0.502120 Li\n0.742549 0.346930 0.002119 Li\n0.242549 0.653067 0.997880 Li\n0.742548 0.846929 0.497879 Li\n0.744619 0.333323 0.509690 V\n0.244619 0.666675 0.490308 V\n0.244618 0.166674 0.009692 V\n0.744619 0.833324 0.990306 V\n0.249748 0.908037 0.243734 Si\n0.749748 0.591961 0.743732 Si\n0.249748 0.408036 0.256266 Si\n0.749749 0.091962 0.756265 Si\n0.119570 0.334693 0.451652 O\n0.619571 0.165305 0.951652 O\n0.129851 0.840628 0.446948 O\n0.629853 0.659371 0.946947 O\n0.129853 0.340627 0.053052 O\n0.629852 0.159369 0.553051 O\n0.575298 0.880187 0.235927 O\n0.684218 0.436992 0.740893 O\n0.575297 0.380188 0.264073 O\n0.075298 0.119811 0.764072 O\n0.684216 0.936990 0.759106 O\n0.184217 0.563007 0.259107 O\n0.619570 0.665304 0.548347 O\n0.184216 0.063007 0.240893 O\n0.075298 0.619811 0.735926 O\n0.119570 0.834693 0.048347 O\n",
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],
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"formula_full": "Li4 V4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 33
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{
"id": "jvasp-112866",
"created_at": "2022-09-04T14:38:44.322832Z",
"updated_at": "2022-09-04T14:38:44.322864Z",
"structure_string": "Tb4 Ru8\n1.0\n5.260089 0.000000 0.000000\n-2.630045 4.555371 0.000000\n-0.000000 -0.000000 8.939122\nTb Ru\n4 8\ndirect\n0.333333 0.666667 0.432991 Tb\n0.666666 0.333333 0.567009 Tb\n0.666666 0.333333 0.932991 Tb\n0.333333 0.666667 0.067009 Tb\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.829526 0.170474 0.250000 Ru\n0.829526 0.659052 0.250000 Ru\n0.340947 0.170474 0.250000 Ru\n0.170473 0.829526 0.750000 Ru\n0.170473 0.340948 0.750000 Ru\n0.659052 0.829526 0.750000 Ru\n",
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"density": 11.196523399847774,
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"volume": 214.19617424414216,
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"formula_full": "Tb4 Ru8",
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{
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"created_at": "2022-09-04T14:38:44.318584Z",
"updated_at": "2022-09-04T14:38:44.318602Z",
"structure_string": "Er4 Si8 Mo6\n1.0\n6.905470 -0.000000 0.000000\n-0.000000 6.364881 2.190405\n0.000000 0.004895 6.848115\nEr Si Mo\n4 8 6\ndirect\n0.670163 0.439185 0.190644 Er\n0.170164 0.060816 0.809356 Er\n0.329836 0.560816 0.809356 Er\n0.829836 0.939185 0.190643 Er\n0.632157 0.628988 0.503846 Si\n0.132157 0.871013 0.496154 Si\n0.367843 0.371013 0.496154 Si\n0.867843 0.128988 0.503846 Si\n0.544096 0.865737 0.910605 Si\n0.955904 0.365737 0.910606 Si\n0.455904 0.134264 0.089394 Si\n0.044096 0.634264 0.089394 Si\n0.837249 0.748824 0.751526 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.162751 0.251176 0.248473 Mo\n0.662751 0.248824 0.751527 Mo\n0.337249 0.751176 0.248473 Mo\n",
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},
{
"id": "jvasp-112863",
"created_at": "2022-09-04T14:38:44.313699Z",
"updated_at": "2022-09-04T14:38:44.313732Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.089879 -0.031422 0.640508\n0.675460 5.547082 2.486225\n0.029803 -0.204406 6.788365\nLi Ni P O\n2 2 4 14\ndirect\n0.973613 0.289039 0.171970 Li\n0.026387 0.710960 0.828030 Li\n0.360419 0.909444 0.223309 Ni\n0.639581 0.090555 0.776692 Ni\n0.404506 0.349841 0.343752 P\n0.595494 0.650158 0.656249 P\n0.868677 0.781963 0.240566 P\n0.131323 0.218036 0.759434 P\n0.581390 0.390994 0.805763 O\n0.784875 0.631875 0.477909 O\n0.311984 0.226191 0.215859 O\n0.418610 0.609005 0.194237 O\n0.040950 0.389452 0.863389 O\n0.037497 0.937885 0.256975 O\n0.959050 0.610547 0.136611 O\n0.383278 0.779590 0.546244 O\n0.688015 0.773809 0.784142 O\n0.215125 0.368124 0.522092 O\n0.665016 0.959059 0.132266 O\n0.334984 0.040941 0.867734 O\n0.616722 0.220409 0.453756 O\n0.962503 0.062114 0.743026 O\n",
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],
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}
]
}