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{
"id": "jvasp-9761",
"created_at": "2022-09-04T14:38:07.114961Z",
"updated_at": "2022-09-04T14:38:07.114982Z",
"structure_string": "Ba2 Nd4 Co2 S10\n1.0\n7.022291 -0.000000 -3.503154\n-1.747590 6.801360 -3.503154\n-0.032050 -0.041326 8.725642\nBa Nd Co S\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750000 0.750000 0.500000 Ba\n0.338102 0.161897 0.000000 Nd\n0.161897 0.661897 0.000000 Nd\n0.661897 0.838103 0.000001 Nd\n0.838102 0.338103 0.000000 Nd\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.500000 0.500000 0.000000 S\n0.489634 0.989634 0.272134 S\n0.989634 0.782499 0.272134 S\n0.282499 0.489634 0.272134 S\n0.010365 0.217500 0.727866 S\n0.717501 0.510365 0.727866 S\n0.510365 0.010365 0.727866 S\n0.217501 0.717500 0.727866 S\n0.782499 0.282499 0.272134 S\n0.000000 0.000000 0.000000 S\n",
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{
"id": "jvasp-109885",
"created_at": "2022-09-04T14:38:07.114089Z",
"updated_at": "2022-09-04T14:38:07.114118Z",
"structure_string": "Rb2 Sc1 Ag1 Br6\n1.0\n6.675413 -0.000000 3.854051\n2.225138 6.293639 3.854051\n-0.000000 -0.000000 7.708103\nRb Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.757475 0.242525 0.242524 Br\n0.242525 0.242525 0.757475 Br\n0.242525 0.757475 0.757475 Br\n0.242525 0.757475 0.242524 Br\n0.757475 0.242525 0.757475 Br\n0.757475 0.757475 0.242524 Br\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.03087966087153494,
"volume": 323.8377533225457,
"volume_molar": 19.50196533910528,
"formula_full": "Rb2 Sc1 Ag1 Br6",
"formula_reduced": "Rb2ScAgBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-37041",
"created_at": "2022-09-04T14:38:07.103199Z",
"updated_at": "2022-09-04T14:38:07.103219Z",
"structure_string": "Ti3 Si1\n1.0\n3.140323 3.140323 -0.000000\n3.140323 -0.000000 -3.140323\n-0.000000 3.140323 -3.140323\nTi Si\n3 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.499999 Ti\n0.749999 0.749999 0.749999 Ti\n0.250000 0.250000 0.250000 Si\n",
"nsites": 4,
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"elements": [
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"density": 4.602907940276071,
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"volume": 61.93739787042575,
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"formula_full": "Ti3 Si1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-91941",
"created_at": "2022-09-04T14:38:07.092061Z",
"updated_at": "2022-09-04T14:38:07.092078Z",
"structure_string": "Fe6 Sn2\n1.0\n0.000000 -0.000000 -4.289801\n-2.730991 -4.730191 -0.000000\n-2.730991 4.730191 0.000000\nFe Sn\n6 2\ndirect\n0.750000 0.150241 0.300455 Fe\n0.750000 0.150198 0.849802 Fe\n0.750000 0.699545 0.849758 Fe\n0.250000 0.849758 0.699545 Fe\n0.250000 0.849802 0.150198 Fe\n0.250000 0.300455 0.150241 Fe\n0.750000 0.666680 0.333320 Sn\n0.250000 0.333320 0.666680 Sn\n",
"nsites": 8,
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"elements": [
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"density": 8.577306203342289,
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"volume": 110.83223423542935,
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"formula_full": "Fe6 Sn2",
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"spacegroup": 194
},
{
"id": "jvasp-37694",
"created_at": "2022-09-04T14:38:07.091569Z",
"updated_at": "2022-09-04T14:38:07.091601Z",
"structure_string": "Tl6 Br2\n1.0\n3.455967 -5.985909 -0.000000\n3.455967 5.985909 0.000000\n-0.000000 0.000000 6.163393\nTl Br\n6 2\ndirect\n0.832622 0.665243 0.750000 Tl\n0.832622 0.167379 0.750000 Tl\n0.334758 0.167379 0.750000 Tl\n0.167379 0.334758 0.250000 Tl\n0.167379 0.832622 0.250000 Tl\n0.665243 0.832622 0.250000 Tl\n0.666667 0.333333 0.250000 Br\n0.333333 0.666667 0.750000 Br\n",
"nsites": 8,
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"elements": [
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"density": 9.026025399667088,
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"volume": 255.00550358565064,
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"formula_full": "Tl6 Br2",
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{
"id": "jvasp-49838",
"created_at": "2022-09-04T14:38:07.091566Z",
"updated_at": "2022-09-04T14:38:07.091592Z",
"structure_string": "Li2 Ce1 O3\n1.0\n-0.000000 4.506845 0.000000\n-4.754835 2.253422 0.000000\n0.000000 0.000000 3.542710\nLi Ce O\n2 1 3\ndirect\n0.655310 0.689381 0.500000 Li\n0.344691 0.310618 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.145985 0.708029 0.500000 O\n0.854016 0.291970 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"volume": 75.91781079811201,
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"formula_full": "Li2 Ce1 O3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 65
},
{
"id": "jvasp-30040",
"created_at": "2022-09-04T14:38:07.084834Z",
"updated_at": "2022-09-04T14:38:07.084844Z",
"structure_string": "Pt2 Cl4\n1.0\n4.527994 -0.395104 -0.992681\n-0.502908 7.105591 -1.998371\n-0.058727 -0.012074 4.497386\nPt Cl\n2 4\ndirect\n0.220200 0.598916 0.287497 Pt\n0.779797 0.401084 0.712503 Pt\n0.249734 0.856786 0.112023 Cl\n0.249396 0.349268 0.531589 Cl\n0.750604 0.650734 0.468415 Cl\n0.750264 0.143216 0.887977 Cl\n",
"nsites": 6,
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"elements": [
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"density": 6.167530397034115,
"density_atomic": 0.04189075101171493,
"volume": 143.22970715712577,
"volume_molar": 14.375824291896514,
"formula_full": "Pt2 Cl4",
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"formula_anonymous": "AB2",
"energy_above_hull": 0.8064465116666666,
"spacegroup": 2
},
{
"id": "jvasp-109497",
"created_at": "2022-09-04T14:38:07.081247Z",
"updated_at": "2022-09-04T14:38:07.081279Z",
"structure_string": "Pb4 O6\n1.0\n8.222548 0.000000 0.000000\n-0.000000 3.280779 0.859629\n-0.000000 0.220215 5.843794\nPb O\n4 6\ndirect\n0.500000 0.000000 -0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.750000 0.730480 0.538076 Pb\n0.250000 0.269522 0.461924 Pb\n0.750000 0.077639 0.844610 O\n0.250000 0.922363 0.155389 O\n0.538888 0.372057 0.256190 O\n0.038888 0.627945 0.743809 O\n0.461112 0.627945 0.743809 O\n0.961112 0.372057 0.256190 O\n",
"nsites": 10,
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"elements": [
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"density": 9.838443610989929,
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"volume": 156.08775245056512,
"volume_molar": 9.399824161693381,
"formula_full": "Pb4 O6",
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"formula_anonymous": "A2B3",
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"spacegroup": 63
},
{
"id": "jvasp-20970",
"created_at": "2022-09-04T14:38:07.080655Z",
"updated_at": "2022-09-04T14:38:07.080679Z",
"structure_string": "Na20 Ge4 P12\n1.0\n0.000000 8.090625 0.015606\n7.356323 0.000000 0.000000\n0.000000 -8.064783 -13.151678\nNa Ge P\n20 4 12\ndirect\n0.167670 0.851588 0.242062 Na\n0.159112 0.336855 0.580950 Na\n0.245217 0.966153 0.915111 Na\n0.832331 0.148412 0.757938 Na\n0.832331 0.351588 0.257938 Na\n0.754785 0.466153 0.584889 Na\n0.754784 0.033847 0.084889 Na\n0.245216 0.533847 0.415111 Na\n0.915317 0.518101 0.087586 Na\n0.084684 0.018101 0.412414 Na\n0.167670 0.648411 0.742062 Na\n0.915317 0.981898 0.587586 Na\n0.563668 0.995507 0.241524 Na\n0.436332 0.495507 0.258476 Na\n0.436333 0.004493 0.758476 Na\n0.563668 0.504492 0.741524 Na\n0.840889 0.836855 0.919049 Na\n0.084684 0.481899 0.912414 Na\n0.840888 0.663145 0.419049 Na\n0.159112 0.163145 0.080950 Na\n0.484274 0.356571 0.912614 Ge\n0.515727 0.856571 0.587386 Ge\n0.515727 0.643428 0.087386 Ge\n0.484274 0.143428 0.412614 Ge\n0.764147 0.263226 0.418451 P\n0.235853 0.763225 0.081549 P\n0.816790 0.762102 0.729149 P\n0.183211 0.262103 0.770851 P\n0.183211 0.237897 0.270851 P\n0.477721 0.189761 0.566765 P\n0.522280 0.689761 0.933235 P\n0.522279 0.810239 0.433235 P\n0.477721 0.310239 0.066765 P\n0.816790 0.737897 0.229149 P\n0.764147 0.236774 0.918451 P\n0.235854 0.736774 0.581549 P\n",
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"formula_full": "Na20 Ge4 P12",
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{
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"created_at": "2022-09-04T14:38:07.070193Z",
"updated_at": "2022-09-04T14:38:07.070218Z",
"structure_string": "Tl2 Ga2 Se4\n1.0\n5.677180 0.000030 3.198871\n2.838610 5.725601 1.599456\n0.027961 0.000024 6.587693\nTl Ga Se\n2 2 4\ndirect\n0.750000 -0.000002 0.000002 Tl\n0.250000 0.000002 -0.000002 Tl\n0.250000 0.500001 0.499999 Ga\n0.750000 0.499998 0.500001 Ga\n0.838195 0.499999 0.823609 Se\n0.661805 0.176391 0.500000 Se\n0.161805 0.500000 0.176391 Se\n0.338195 0.823608 0.500000 Se\n",
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{
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"created_at": "2022-09-04T14:38:07.069052Z",
"updated_at": "2022-09-04T14:38:07.069079Z",
"structure_string": "Li2 Ti1 V1 O4\n1.0\n5.074940 -0.207803 0.000000\n2.034200 4.654056 0.000000\n-3.554571 -2.223127 2.867219\nLi Ti V O\n2 1 1 4\ndirect\n0.250000 0.750001 0.500000 Li\n0.500000 0.500001 -0.000000 Li\n0.750000 0.250000 0.500000 Ti\n0.000000 0.000000 0.000000 V\n0.503544 0.003544 0.500000 O\n0.248161 0.248162 -0.000000 O\n0.996456 0.496457 0.500000 O\n0.751838 0.751840 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:07.068433Z",
"updated_at": "2022-09-04T14:38:07.068455Z",
"structure_string": "Ba4 Sb1 Cl1\n1.0\n0.000000 4.966721 4.966721\n4.966721 -0.000000 4.966721\n4.966721 4.966721 0.000000\nBa Sb Cl\n4 1 1\ndirect\n0.121895 0.626035 0.626035 Ba\n0.626035 0.626035 0.626035 Ba\n0.626035 0.121895 0.626035 Ba\n0.626035 0.626035 0.121895 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Cl\n",
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}
]
}