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{
"id": "jvasp-62223",
"created_at": "2022-09-04T14:35:49.830505Z",
"updated_at": "2022-09-04T14:35:49.830525Z",
"structure_string": "Rb4 Cd10 As8\n1.0\n3.866204 -6.288007 0.000000\n3.866204 6.288007 0.000000\n-0.000000 0.000000 12.630318\nRb Cd As\n4 10 8\ndirect\n0.792902 0.207097 0.500000 Rb\n0.207097 0.792902 0.500000 Rb\n0.792902 0.207097 0.000000 Rb\n0.207097 0.792902 0.000000 Rb\n0.994011 0.994011 0.250000 Cd\n0.005988 0.005988 0.750000 Cd\n0.347740 0.347740 0.104539 Cd\n0.652259 0.652259 0.604539 Cd\n0.347740 0.347740 0.395461 Cd\n0.652259 0.652259 0.895461 Cd\n0.469677 0.765988 0.250000 Cd\n0.530322 0.234011 0.750000 Cd\n0.234011 0.530322 0.750000 Cd\n0.765988 0.469677 0.250000 Cd\n0.724519 0.724519 0.101103 As\n0.275480 0.275480 0.601103 As\n0.724519 0.724519 0.398897 As\n0.275480 0.275480 0.898897 As\n0.404220 0.092404 0.250000 As\n0.595779 0.907595 0.750000 As\n0.092404 0.404220 0.250000 As\n0.907595 0.595779 0.750000 As\n",
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{
"id": "jvasp-91965",
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"updated_at": "2022-09-04T14:35:49.726676Z",
"structure_string": "Ca1 Pb1 F6\n1.0\n5.326751 0.000000 3.075401\n1.775584 5.022109 3.075401\n0.000000 0.000000 6.150802\nCa Pb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n0.240833 0.759167 0.759167 F\n0.240833 0.759167 0.240833 F\n0.759167 0.240833 0.240833 F\n0.759166 0.759167 0.240833 F\n0.240833 0.240833 0.759167 F\n0.759167 0.240833 0.759167 F\n",
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],
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"volume": 164.54332817019142,
"volume_molar": 12.386288541997075,
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"formula_reduced": "CaPbF6",
"formula_anonymous": "ABC6",
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"spacegroup": 225
},
{
"id": "jvasp-94231",
"created_at": "2022-09-04T14:35:53.359439Z",
"updated_at": "2022-09-04T14:35:53.359458Z",
"structure_string": "Mg6 Ga1 Fe1\n1.0\n6.095578 0.020930 0.000000\n-3.029664 5.289389 0.000000\n0.000000 0.000000 4.801046\nMg Ga Fe\n6 1 1\ndirect\n0.168098 0.841227 0.250000 Mg\n0.658774 0.331902 0.250000 Mg\n0.665572 0.834429 0.250000 Mg\n0.327997 0.646660 0.750001 Mg\n0.853341 0.172004 0.750001 Mg\n0.834213 0.665788 0.750001 Mg\n0.322691 0.177309 0.750001 Ga\n0.169315 0.330685 0.250000 Fe\n",
"nsites": 8,
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"elements": [
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"Fe"
],
"chemical_system": "Fe-Ga-Mg",
"density": 2.9056692296109783,
"density_atomic": 0.051579891108306256,
"volume": 155.09920296655505,
"volume_molar": 11.675365400355053,
"formula_full": "Mg6 Ga1 Fe1",
"formula_reduced": "Mg6GaFe",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-65112",
"created_at": "2022-09-04T14:36:01.224426Z",
"updated_at": "2022-09-04T14:36:01.224451Z",
"structure_string": "Mn1 Be1 Cd4\n1.0\n-0.000000 3.945930 3.945930\n3.945930 -0.000000 3.945930\n3.945930 3.945930 -0.000000\nMn Be Cd\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Be\n0.125334 0.624888 0.624888 Cd\n0.624888 0.624888 0.624888 Cd\n0.624888 0.125334 0.624888 Cd\n0.624888 0.624888 0.125334 Cd\n",
"nsites": 6,
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"elements": [
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"Be",
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],
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"density": 6.940505539510132,
"density_atomic": 0.04882847094650127,
"volume": 122.87912940329173,
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"formula_full": "Mn1 Be1 Cd4",
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"spacegroup": 216
},
{
"id": "jvasp-93090",
"created_at": "2022-09-04T14:35:54.197877Z",
"updated_at": "2022-09-04T14:35:54.197903Z",
"structure_string": "Mg6 Ga1 Si1\n1.0\n6.137309 -0.061782 0.000000\n-3.122160 5.284174 0.000000\n0.000000 0.000000 5.097184\nMg Ga Si\n6 1 1\ndirect\n0.159102 0.853602 0.250000 Mg\n0.646397 0.340897 0.250000 Mg\n0.659390 0.840610 0.250000 Mg\n0.338435 0.642011 0.749999 Mg\n0.857989 0.161565 0.749999 Mg\n0.838787 0.661213 0.749999 Mg\n0.360176 0.139824 0.749999 Ga\n0.139723 0.360277 0.250000 Si\n",
"nsites": 8,
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"elements": [
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"formula_full": "Mg6 Ga1 Si1",
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},
{
"id": "jvasp-91901",
"created_at": "2022-09-04T14:35:53.696802Z",
"updated_at": "2022-09-04T14:35:53.696818Z",
"structure_string": "Ce1 Mg7\n1.0\n6.667764 -0.000000 -0.000000\n-3.333882 5.774452 0.000000\n0.000000 0.000000 5.144415\nCe Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Ce\n0.176378 0.838189 0.250000 Mg\n0.661811 0.323622 0.250000 Mg\n0.661811 0.838189 0.250000 Mg\n0.336242 0.163758 0.750001 Mg\n0.336242 0.672486 0.750001 Mg\n0.827514 0.163758 0.750001 Mg\n0.833333 0.666667 0.750001 Mg\n",
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"volume_molar": 14.9103523617388,
"formula_full": "Ce1 Mg7",
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"spacegroup": 187
},
{
"id": "jvasp-94735",
"created_at": "2022-09-04T14:35:48.029015Z",
"updated_at": "2022-09-04T14:35:48.029040Z",
"structure_string": "Ca1 Mg6 Ti1\n1.0\n6.240971 -1.670677 0.000000\n-4.567333 7.910852 0.000000\n0.000000 0.000000 4.484952\nCa Mg Ti\n1 6 1\ndirect\n0.250044 0.375021 0.250000 Ca\n0.749969 0.374961 0.250000 Mg\n0.749969 0.875008 0.250000 Mg\n0.249968 0.107013 0.750000 Mg\n0.249968 0.642955 0.750000 Mg\n0.714084 0.107042 0.750000 Mg\n0.785994 0.642996 0.750000 Mg\n0.250004 0.875001 0.250000 Ti\n",
"nsites": 8,
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"density": 2.073614274849876,
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"volume": 187.20575229572003,
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"formula_full": "Ca1 Mg6 Ti1",
"formula_reduced": "CaMg6Ti",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-1405",
"created_at": "2022-09-04T14:36:01.242232Z",
"updated_at": "2022-09-04T14:36:01.242243Z",
"structure_string": "Ca1 O1\n1.0\n2.945310 0.000000 1.700475\n0.981770 2.776865 1.700475\n0.000000 0.000000 3.400951\nCa O\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.499999 0.500002 O\n",
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"volume": 27.815454031278747,
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"formula_full": "Ca1 O1",
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"spacegroup": 225
},
{
"id": "jvasp-92360",
"created_at": "2022-09-04T14:36:00.572246Z",
"updated_at": "2022-09-04T14:36:00.572272Z",
"structure_string": "Ca2 Ga1 Cu2\n1.0\n3.951522 0.000000 -1.603258\n-1.071401 4.673695 -2.640664\n-0.019583 -0.033118 5.622986\nCa Ga Cu\n2 1 2\ndirect\n0.802163 0.302162 0.604324 Ca\n0.197838 0.697837 0.395676 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.737357 -0.000000 Cu\n0.500000 0.262642 -0.000000 Cu\n",
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"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-1357",
"created_at": "2022-09-04T14:35:53.714481Z",
"updated_at": "2022-09-04T14:35:53.714507Z",
"structure_string": "Sr1 Te1\n1.0\n4.087701 -0.000000 2.360036\n1.362567 3.853921 2.360036\n-0.000000 -0.000000 4.720070\nSr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500001 Te\n",
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{
"id": "jvasp-99419",
"created_at": "2022-09-04T14:36:01.249604Z",
"updated_at": "2022-09-04T14:36:01.249631Z",
"structure_string": "Ca1 Pm1 Mg2\n1.0\n4.754363 -0.000000 2.744933\n1.584788 4.482457 2.744933\n-0.000000 -0.000000 5.489866\nCa Pm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750001 0.750000 Mg\n",
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{
"id": "jvasp-3195",
"created_at": "2022-09-04T14:35:48.881325Z",
"updated_at": "2022-09-04T14:35:48.881355Z",
"structure_string": "Nd2 Se2 F2\n1.0\n4.044101 0.000000 0.000000\n0.000000 4.044101 0.000000\n0.000000 0.000000 7.175941\nNd Se F\n2 2 2\ndirect\n0.500000 0.000000 0.782692 Nd\n0.000000 0.500000 0.217308 Nd\n0.000000 0.500000 0.646039 Se\n0.500000 0.000000 0.353960 Se\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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}