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"results": [
{
"id": "jvasp-119628",
"created_at": "2022-09-04T14:38:49.711478Z",
"updated_at": "2022-09-04T14:38:49.711507Z",
"structure_string": "Ce2 Fe18 Si8\n1.0\n6.728167 0.000000 -3.764654\n-2.106461 6.389918 -3.764654\n0.034490 0.047685 7.956235\nCe Fe Si\n2 18 8\ndirect\n0.750000 0.750000 0.500001 Ce\n0.250000 0.250000 0.500000 Ce\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.948202 0.448201 0.644855 Fe\n0.696653 0.196653 0.644855 Fe\n0.196653 0.948202 0.644855 Fe\n0.448202 0.696653 0.644855 Fe\n0.303347 0.803347 0.355146 Fe\n0.803347 0.051798 0.355145 Fe\n0.051798 0.551798 0.355145 Fe\n0.066810 0.802140 0.000001 Fe\n0.551799 0.303347 0.355145 Fe\n0.697860 0.433190 0.000001 Fe\n0.197860 0.066810 0.000000 Fe\n0.802141 0.933190 0.000001 Fe\n0.302140 0.566810 0.000001 Fe\n0.566811 0.697860 0.000001 Fe\n0.933190 0.197860 0.000001 Fe\n0.433190 0.302140 0.000001 Fe\n0.205886 0.705886 0.751752 Si\n0.954134 0.794114 0.248249 Si\n0.294114 0.454133 0.248248 Si\n0.794114 0.294114 0.248248 Si\n0.454134 0.954134 0.248248 Si\n0.045867 0.205885 0.751752 Si\n0.705886 0.545866 0.751753 Si\n0.545867 0.045866 0.751752 Si\n",
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{
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"structure_string": "Nb2 Pb4 Se4 Cl2 O16\n1.0\n5.469685 0.000000 0.000000\n-0.000000 7.900971 3.179141\n0.000000 -0.098577 10.773386\nNb Pb Se Cl O\n2 4 4 2 16\ndirect\n0.479397 0.339934 0.065325 Nb\n0.979397 0.660065 0.934675 Nb\n0.947113 0.185461 0.798965 Pb\n0.447113 0.814538 0.201036 Pb\n0.984293 0.697272 0.520378 Pb\n0.484293 0.302728 0.479622 Pb\n0.494945 0.489206 0.725781 Se\n0.994945 0.510794 0.274220 Se\n0.481854 0.880597 0.798006 Se\n0.981853 0.119402 0.201995 Se\n0.005206 0.133639 0.541206 Cl\n0.505206 0.866361 0.458794 Cl\n0.234303 0.422414 0.668081 O\n0.794390 0.463162 0.045626 O\n0.294390 0.536838 0.954374 O\n0.066067 0.681289 0.128931 O\n0.566067 0.318710 0.871070 O\n0.734303 0.577586 0.331919 O\n0.214202 0.558404 0.374694 O\n0.188711 0.175232 0.063946 O\n0.039214 0.910217 0.269279 O\n0.539213 0.089783 0.730722 O\n0.702794 0.116751 0.119608 O\n0.202795 0.883248 0.880392 O\n0.402884 0.326713 0.233058 O\n0.688711 0.824767 0.936055 O\n0.714202 0.441595 0.625307 O\n0.902884 0.673287 0.766942 O\n",
"nsites": 28,
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"formula_full": "Nb2 Pb4 Se4 Cl2 O16",
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{
"id": "jvasp-11963",
"created_at": "2022-09-04T14:38:15.102082Z",
"updated_at": "2022-09-04T14:38:15.102109Z",
"structure_string": "Nb1 Al3\n1.0\n3.577113 -0.000000 -1.459754\n-0.595699 3.527162 -1.459754\n0.005368 0.006350 5.125872\nNb Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.499999 0.500000 0.000000 Al\n0.250000 0.749999 0.500000 Al\n0.750000 0.250000 0.500000 Al\n",
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},
{
"id": "jvasp-119630",
"created_at": "2022-09-04T14:38:50.219989Z",
"updated_at": "2022-09-04T14:38:50.220015Z",
"structure_string": "Nb8 Fe2 S16\n1.0\n6.674036 0.000000 0.000000\n-3.337018 5.779885 0.000000\n0.000000 0.000000 11.667544\nNb Fe S\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.493468 0.986937 0.750000 Nb\n0.013064 0.506533 0.750000 Nb\n0.493468 0.506533 0.750000 Nb\n0.506533 0.013064 0.250000 Nb\n0.986937 0.493468 0.250000 Nb\n0.506533 0.493468 0.250000 Nb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.835356 0.670711 0.614409 S\n0.164645 0.835356 0.385590 S\n0.670711 0.835356 0.385590 S\n0.164645 0.329290 0.385590 S\n0.164645 0.835356 0.114410 S\n0.670711 0.835356 0.114410 S\n0.164645 0.329290 0.114410 S\n0.666667 0.333334 0.389453 S\n0.329290 0.164645 0.885590 S\n0.835356 0.670711 0.885590 S\n0.333334 0.666667 0.610547 S\n0.329290 0.164645 0.614409 S\n0.666667 0.333334 0.110547 S\n0.333334 0.666667 0.889452 S\n0.835356 0.164645 0.885590 S\n0.835356 0.164645 0.614409 S\n",
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{
"id": "jvasp-119631",
"created_at": "2022-09-04T14:38:36.364710Z",
"updated_at": "2022-09-04T14:38:36.364736Z",
"structure_string": "Hf18 W8 S2\n1.0\n8.680610 0.000000 0.000000\n-4.340305 7.517628 0.000000\n-0.000000 -0.000000 8.553324\nHf W S\n18 8 2\ndirect\n0.196184 0.803817 0.448623 Hf\n0.089326 0.544663 0.750000 Hf\n0.455338 0.910674 0.750000 Hf\n0.455338 0.544663 0.750000 Hf\n0.910675 0.455338 0.250000 Hf\n0.544663 0.455338 0.250000 Hf\n0.607634 0.803817 0.051377 Hf\n0.196183 0.392367 0.051377 Hf\n0.196184 0.803817 0.051377 Hf\n0.544662 0.089326 0.250000 Hf\n0.803817 0.607633 0.948622 Hf\n0.803817 0.196183 0.948622 Hf\n0.392367 0.196183 0.551377 Hf\n0.803817 0.607633 0.551377 Hf\n0.803817 0.196183 0.551377 Hf\n0.607634 0.803817 0.448623 Hf\n0.196183 0.392367 0.448623 Hf\n0.392367 0.196183 0.948622 Hf\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.777347 0.888674 0.750000 W\n0.111327 0.222653 0.750000 W\n0.888674 0.111327 0.250000 W\n0.222653 0.111327 0.250000 W\n0.888674 0.777347 0.250000 W\n0.111327 0.888674 0.750000 W\n0.333334 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
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"elements": [
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],
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{
"id": "jvasp-119632",
"created_at": "2022-09-04T14:38:36.412753Z",
"updated_at": "2022-09-04T14:38:36.412772Z",
"structure_string": "Zr4 Fe2 B4 Ru10\n1.0\n9.323383 -0.000000 0.000000\n0.000000 9.323383 0.000000\n-0.000000 -0.000000 3.045481\nZr Fe B Ru\n4 2 4 10\ndirect\n0.676586 0.176586 -0.000000 Zr\n0.323414 0.823413 -0.000000 Zr\n0.176586 0.323414 -0.000000 Zr\n0.823413 0.676586 -0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.623934 0.876066 -0.000000 B\n0.376066 0.123934 -0.000000 B\n0.123934 0.623934 -0.000000 B\n0.876066 0.376066 -0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.212880 0.070397 0.500000 Ru\n0.787119 0.929602 0.500000 Ru\n0.070397 0.787119 0.500000 Ru\n0.712880 0.429602 0.500000 Ru\n0.929602 0.212880 0.500000 Ru\n0.287119 0.570397 0.500000 Ru\n0.570397 0.712880 0.500000 Ru\n0.429602 0.287119 0.500000 Ru\n-0.000000 0.500000 0.500000 Ru\n",
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"density_atomic": 0.0755487096109548,
"volume": 264.7298690208196,
"volume_molar": 7.971202673098695,
"formula_full": "Zr4 Fe2 B4 Ru10",
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},
{
"id": "jvasp-119633",
"created_at": "2022-09-04T14:38:52.013283Z",
"updated_at": "2022-09-04T14:38:52.013298Z",
"structure_string": "Sm4 Ga18 Ir6\n1.0\n7.610267 0.007058 0.000000\n-3.786722 6.601283 0.000000\n-0.000000 -0.000000 9.578790\nSm Ga Ir\n4 18 6\ndirect\n0.997211 0.669288 0.250000 Sm\n0.002790 0.330712 0.750000 Sm\n0.669288 0.997210 0.250000 Sm\n0.330713 0.002790 0.750000 Sm\n0.454489 0.661063 0.750000 Ga\n0.545512 0.338937 0.250000 Ga\n0.661063 0.454488 0.750000 Ga\n0.338937 0.545511 0.250000 Ga\n0.332898 0.332897 0.935148 Ga\n0.667103 0.667102 0.064852 Ga\n0.667103 0.667102 0.435148 Ga\n0.332898 0.332897 0.564852 Ga\n0.334660 0.000221 0.079290 Ga\n0.665340 -0.000220 0.579290 Ga\n0.000221 0.334660 0.420710 Ga\n0.334660 0.000221 0.420710 Ga\n-0.000221 0.665340 0.579290 Ga\n-0.000221 0.665340 0.920710 Ga\n0.000221 0.334660 0.079290 Ga\n0.870307 0.870305 0.750000 Ga\n0.129695 0.129694 0.250000 Ga\n0.665340 -0.000220 0.920710 Ga\n0.000000 0.000000 0.000000 Ir\n0.670721 0.329279 -0.000000 Ir\n0.329279 0.670721 -0.000000 Ir\n0.329279 0.670721 0.500000 Ir\n0.670721 0.329279 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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],
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"density": 10.38031428318365,
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"formula_full": "Sm4 Ga18 Ir6",
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{
"id": "jvasp-119634",
"created_at": "2022-09-04T14:38:36.436622Z",
"updated_at": "2022-09-04T14:38:36.436642Z",
"structure_string": "Rb2 Yb2 Zn2 Te6\n1.0\n8.579346 0.000097 0.000000\n-7.569983 4.037391 0.000000\n-0.000000 -0.000000 11.808325\nYb Rb Zn Te\n2 2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.262405 0.737595 0.250000 Rb\n0.737596 0.262405 0.750000 Rb\n0.547346 0.452655 0.250000 Zn\n0.452655 0.547345 0.750000 Zn\n0.635425 0.364577 0.061097 Te\n0.364577 0.635424 0.938902 Te\n0.364577 0.635424 0.561097 Te\n0.635425 0.364577 0.438902 Te\n0.942387 0.057615 0.250000 Te\n0.057614 0.942386 0.750000 Te\n",
"nsites": 12,
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],
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{
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"created_at": "2022-09-04T14:38:51.726765Z",
"updated_at": "2022-09-04T14:38:51.726785Z",
"structure_string": "Pr12 As4 Br12\n1.0\n9.804748 -0.000000 -3.466502\n-4.902374 8.491161 -3.466502\n-0.000000 -0.000000 10.399506\nPr As Br\n12 4 12\ndirect\n0.480957 0.490479 0.240479 Pr\n0.750000 0.240479 0.259521 Pr\n0.750000 0.009521 0.490479 Pr\n0.240479 0.480957 0.490479 Pr\n0.259521 0.750000 0.240479 Pr\n0.019043 0.259521 0.009521 Pr\n0.009521 0.019043 0.259521 Pr\n0.490479 0.750000 0.009521 Pr\n0.490479 0.240479 0.480957 Pr\n0.009521 0.490479 0.750000 Pr\n0.259521 0.009521 0.019043 Pr\n0.240479 0.259521 0.750000 Pr\n0.250000 0.500000 0.000000 As\n0.000000 0.250000 0.500000 As\n0.500000 0.000000 0.250000 As\n0.250000 0.250000 0.250000 As\n0.250000 0.758132 0.741869 Br\n0.516263 0.508132 0.758132 Br\n0.983738 0.741868 0.991869 Br\n0.741868 0.250000 0.758132 Br\n0.991869 0.983737 0.741869 Br\n0.250000 0.991868 0.508132 Br\n0.758132 0.516263 0.508132 Br\n0.508132 0.250000 0.991869 Br\n0.758132 0.741868 0.250000 Br\n0.741869 0.991868 0.983738 Br\n0.991869 0.508132 0.250000 Br\n0.508132 0.758132 0.516263 Br\n",
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},
{
"id": "jvasp-119636",
"created_at": "2022-09-04T14:38:51.758653Z",
"updated_at": "2022-09-04T14:38:51.758673Z",
"structure_string": "Rb2 Mn1 Fe1 C6 N6\n1.0\n6.112812 -0.000000 3.529233\n2.037604 5.763214 3.529233\n-0.000000 -0.000000 7.058467\nRb Mn Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750000 Rb\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.811517 0.188482 0.188482 C\n0.188482 0.811517 0.811518 C\n0.188482 0.811517 0.188483 C\n0.811517 0.188482 0.811517 C\n0.188483 0.188482 0.811518 C\n0.811517 0.811517 0.188482 C\n0.693532 0.306468 0.306468 N\n0.306468 0.693532 0.693532 N\n0.306468 0.693532 0.306468 N\n0.693532 0.306468 0.693532 N\n0.306468 0.306468 0.693532 N\n0.693532 0.693532 0.306468 N\n",
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"formula_full": "Rb2 Mn1 Fe1 C6 N6",
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{
"id": "jvasp-119637",
"created_at": "2022-09-04T14:38:52.079800Z",
"updated_at": "2022-09-04T14:38:52.079826Z",
"structure_string": "Li2 Ca4 Fe2 N4\n1.0\n5.193449 -0.000000 0.000000\n0.000000 5.193449 0.000000\n-0.000000 -0.000000 6.764658\nLi Ca Fe N\n2 4 2 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.250000 Ca\n-0.000000 0.500000 0.750000 Ca\n0.500000 0.000000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.236814 0.236814 -0.000000 N\n0.763187 0.763187 -0.000000 N\n0.263187 0.736814 0.500000 N\n0.736814 0.263187 0.500000 N\n",
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"formula_full": "Li2 Ca4 Fe2 N4",
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{
"id": "jvasp-119638",
"created_at": "2022-09-04T14:38:36.507840Z",
"updated_at": "2022-09-04T14:38:36.507869Z",
"structure_string": "Li2 Gd2 S4 O16\n1.0\n7.554616 -0.000000 0.000000\n0.000000 7.554616 0.000000\n-0.000000 -0.000000 5.947031\nLi Gd S O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n-0.000000 0.500000 0.250000 Gd\n0.500000 0.000000 0.750000 Gd\n0.222458 0.277542 0.750000 S\n0.777543 0.722458 0.750000 S\n0.722458 0.222458 0.250000 S\n0.277542 0.777543 0.250000 S\n0.903166 0.206309 0.156487 O\n0.096835 0.793691 0.156487 O\n0.293691 0.596835 0.343513 O\n0.706310 0.403166 0.343513 O\n0.793691 0.903166 0.843513 O\n0.206309 0.096835 0.843513 O\n0.913614 0.684419 0.570046 O\n0.315581 0.913614 0.429954 O\n0.413614 0.815582 0.070046 O\n0.586386 0.184419 0.070046 O\n0.596835 0.706310 0.656487 O\n0.684419 0.086386 0.429954 O\n0.815582 0.586386 0.929954 O\n0.184419 0.413614 0.929954 O\n0.086386 0.315581 0.570046 O\n0.403166 0.293691 0.656487 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Gd",
"S",
"O"
],
"chemical_system": "Gd-Li-O-S",
"density": 3.4865000089750624,
"density_atomic": 0.07071088147340454,
"volume": 339.41027886955095,
"volume_molar": 8.516568644763707,
"formula_full": "Li2 Gd2 S4 O16",
"formula_reduced": "LiGd(SO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.9100109583333333,
"spacegroup": 118
}
]
}