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{
"id": "jvasp-67738",
"created_at": "2022-09-04T14:35:49.022455Z",
"updated_at": "2022-09-04T14:35:49.022482Z",
"structure_string": "Sr1 Be1 Pd1\n1.0\n-1.652314 1.652314 5.391135\n1.652314 -1.652314 5.391135\n1.652314 1.652314 -5.391135\nSr Be Pd\n1 1 1\ndirect\n0.667248 0.667248 0.000000 Sr\n0.944593 0.944593 0.000000 Be\n0.388161 0.388161 0.000000 Pd\n",
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"volume": 58.874246759747635,
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{
"id": "jvasp-92295",
"created_at": "2022-09-04T14:35:49.017683Z",
"updated_at": "2022-09-04T14:35:49.017709Z",
"structure_string": "Y1 Si2 Pd2\n1.0\n4.169641 -0.000000 -0.000000\n-0.000000 4.169641 -0.000000\n-2.084820 -2.084820 4.982960\nY Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.617121 0.617121 0.234243 Si\n0.382879 0.382879 0.765757 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
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"volume": 86.63327450499129,
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"formula_full": "Y1 Si2 Pd2",
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"spacegroup": 139
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{
"id": "jvasp-92307",
"created_at": "2022-09-04T14:35:49.017655Z",
"updated_at": "2022-09-04T14:35:49.017678Z",
"structure_string": "Ga2 Cu4\n1.0\n-4.227599 -0.000000 0.000000\n-2.113800 -2.586982 3.664974\n-2.113800 2.586982 3.664974\nGa Cu\n2 4\ndirect\n0.499964 0.750036 0.250036 Ga\n0.500037 0.249963 0.749963 Ga\n0.166572 0.333432 0.333423 Cu\n0.833429 0.666567 0.666576 Cu\n0.833429 0.166577 0.166567 Cu\n0.166573 0.833422 0.833431 Cu\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cu-Ga",
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"volume": 80.16560733430708,
"volume_molar": 8.046142857968093,
"formula_full": "Ga2 Cu4",
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"spacegroup": 191
},
{
"id": "jvasp-14970",
"created_at": "2022-09-04T14:35:49.016503Z",
"updated_at": "2022-09-04T14:35:49.016518Z",
"structure_string": "Si2 Mo1\n1.0\n3.031530 0.000000 -1.142981\n-0.430939 3.000744 -1.142981\n-0.007486 -0.008638 4.571900\nSi Mo\n2 1\ndirect\n0.664192 0.664192 0.328385 Si\n0.335806 0.335806 0.671614 Si\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Mo-Si",
"density": 6.082018171442515,
"density_atomic": 0.07223692477065183,
"volume": 41.53000711927911,
"volume_molar": 8.336651621203366,
"formula_full": "Si2 Mo1",
"formula_reduced": "Si2Mo",
"formula_anonymous": "AB2",
"energy_above_hull": 3.5121543666666657,
"spacegroup": 139
},
{
"id": "jvasp-66454",
"created_at": "2022-09-04T14:35:49.014400Z",
"updated_at": "2022-09-04T14:35:49.014434Z",
"structure_string": "Ba4 Fe1 W1\n1.0\n0.000000 4.779272 4.779272\n4.779272 0.000000 4.779272\n4.779272 4.779272 0.000000\nBa Fe W\n4 1 1\ndirect\n0.124825 0.625058 0.625058 Ba\n0.625058 0.625058 0.625058 Ba\n0.625058 0.124825 0.625058 Ba\n0.625058 0.625058 0.124825 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
"Ba",
"Fe",
"W"
],
"chemical_system": "Ba-Fe-W",
"density": 6.000770369346355,
"density_atomic": 0.027481220121189375,
"volume": 218.3309173879694,
"volume_molar": 21.913658612838052,
"formula_full": "Ba4 Fe1 W1",
"formula_reduced": "Ba4FeW",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-75549",
"created_at": "2022-09-04T14:35:49.009507Z",
"updated_at": "2022-09-04T14:35:49.009542Z",
"structure_string": "As1 Ru2 Pt1\n1.0\n-0.000000 3.126166 3.126166\n3.126166 0.000000 3.126166\n3.126166 3.126166 0.000000\nAs Ru Pt\n1 2 1\ndirect\n0.500001 0.500001 0.500001 As\n0.000000 0.000000 0.000000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750001 0.750001 0.750001 Pt\n",
"nsites": 4,
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"elements": [
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"Pt"
],
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"density": 12.830953832850687,
"density_atomic": 0.06546269633197144,
"volume": 61.10350205734549,
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"formula_full": "As1 Ru2 Pt1",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
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{
"id": "jvasp-3648",
"created_at": "2022-09-04T14:35:49.009044Z",
"updated_at": "2022-09-04T14:35:49.009071Z",
"structure_string": "Hg2 Br4\n1.0\n4.149853 -0.121358 0.000000\n-1.632661 3.817122 0.000000\n0.000000 0.000000 12.469954\nHg Br\n2 4\ndirect\n0.660966 0.339033 0.500213 Hg\n0.339034 0.660966 0.000213 Hg\n0.607454 0.392545 0.134364 Br\n0.392545 0.607454 0.634364 Br\n0.071343 0.928656 0.865422 Br\n0.928656 0.071343 0.365422 Br\n",
"nsites": 6,
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"elements": [
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"Br"
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"density": 6.136127471758814,
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"volume": 195.05949355806652,
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"formula_full": "Hg2 Br4",
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"spacegroup": 36
},
{
"id": "jvasp-85706",
"created_at": "2022-09-04T14:35:49.007841Z",
"updated_at": "2022-09-04T14:35:49.007867Z",
"structure_string": "Eu2 Mg1 H6\n1.0\n5.487057 -0.000239 -0.000659\n-2.743735 4.752289 0.000000\n0.000434 0.000250 3.682426\nEu Mg H\n2 1 6\ndirect\n0.666668 0.333333 0.737090 Eu\n0.333331 0.666666 0.262911 Eu\n0.000000 0.000000 0.000000 Mg\n0.628782 0.814392 0.759333 H\n0.185573 0.371207 0.759269 H\n0.185573 0.814367 0.759269 H\n0.371217 0.185608 0.240668 H\n0.814426 0.628793 0.240732 H\n0.814426 0.185633 0.240732 H\n",
"nsites": 9,
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"elements": [
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"density": 5.780892487428166,
"density_atomic": 0.09372966816377616,
"volume": 96.02082431652353,
"volume_molar": 6.425010221392617,
"formula_full": "Eu2 Mg1 H6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 164
},
{
"id": "jvasp-65065",
"created_at": "2022-09-04T14:35:49.006372Z",
"updated_at": "2022-09-04T14:35:49.006411Z",
"structure_string": "Be1 Pd4 Rh1\n1.0\n-0.000000 3.612759 3.612759\n3.612759 0.000000 3.612759\n3.612759 3.612759 0.000000\nBe Pd Rh\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.125033 0.624989 0.624989 Pd\n0.624989 0.624989 0.624989 Pd\n0.624989 0.125033 0.624989 Pd\n0.624989 0.624989 0.125033 Pd\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.46584773925802,
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"volume": 94.30766030307792,
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"formula_full": "Be1 Pd4 Rh1",
"formula_reduced": "BePd4Rh",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.177080316666667,
"spacegroup": 216
},
{
"id": "jvasp-66294",
"created_at": "2022-09-04T14:35:49.002295Z",
"updated_at": "2022-09-04T14:35:49.002324Z",
"structure_string": "Ba4 Ti1 Re1\n1.0\n-0.000000 4.709349 4.709349\n4.709349 0.000000 4.709349\n4.709349 4.709349 -0.000000\nBa Ti Re\n4 1 1\ndirect\n0.126669 0.624444 0.624444 Ba\n0.624444 0.624444 0.624444 Ba\n0.624444 0.126669 0.624444 Ba\n0.624444 0.624444 0.126669 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Re\n",
"nsites": 6,
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"spacegroup": 216
},
{
"id": "jvasp-85723",
"created_at": "2022-09-04T14:35:49.000096Z",
"updated_at": "2022-09-04T14:35:49.000123Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n4.959122 -0.636696 -1.747931\n-2.079829 7.314735 -0.143363\n-1.671764 1.759039 6.807201\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.540793 0.749055 0.437851 K\n0.459206 0.250944 0.562149 K\n0.000000 0.000000 0.000000 Mg\n0.354945 0.704043 0.887016 Mo\n0.645055 0.295956 0.112984 Mo\n0.168828 0.379839 0.080216 H\n0.831172 0.620160 0.919785 H\n0.888308 0.678169 0.272831 H\n0.111692 0.321830 0.727169 H\n0.829956 0.192238 0.040666 O\n0.170044 0.807760 0.959334 O\n0.184480 0.210503 0.825030 O\n0.815520 0.789495 0.174970 O\n0.530155 0.893736 0.746546 O\n0.616675 0.533354 0.872224 O\n0.469845 0.106263 0.253454 O\n0.020859 0.566204 0.677300 O\n0.383325 0.466644 0.127777 O\n-0.020858 0.433795 0.322700 O\n",
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{
"id": "jvasp-71021",
"created_at": "2022-09-04T14:35:48.996085Z",
"updated_at": "2022-09-04T14:35:48.996107Z",
"structure_string": "Be1 Zn2 Fe1\n1.0\n2.657151 -0.000000 0.000000\n-0.000000 2.657151 0.000000\n-0.000000 -0.000000 6.793561\nBe Zn Fe\n1 2 1\ndirect\n0.000000 0.000000 0.517211 Be\n0.000000 0.000000 0.981812 Zn\n0.500000 0.500000 0.283556 Zn\n0.500000 0.500000 0.717420 Fe\n",
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}
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