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{
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"results": [
{
"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",
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{
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"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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"elements": [
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"formula_anonymous": "A2B3C9",
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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",
"nsites": 20,
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"elements": [
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],
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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-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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"density_atomic": 0.05016398527666026,
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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",
"nsites": 26,
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"elements": [
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],
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"volume": 450.0773832092365,
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"formula_full": "Nb8 Fe2 S16",
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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",
"nsites": 4,
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"elements": [
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"formula_full": "Nb1 Al3",
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"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-119629",
"created_at": "2022-09-04T14:38:52.162328Z",
"updated_at": "2022-09-04T14:38:52.162346Z",
"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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"elements": [
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],
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"density": 5.889413997701616,
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"volume": 467.2948833705215,
"volume_molar": 10.050412728875228,
"formula_full": "Nb2 Pb4 Se4 Cl2 O16",
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"spacegroup": 4
},
{
"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",
"nsites": 28,
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"elements": [
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],
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"density": 7.279580775647322,
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"volume": 344.47357557694056,
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"formula_full": "Ce2 Fe18 Si8",
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"formula_anonymous": "AB4C9",
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},
{
"id": "jvasp-119626",
"created_at": "2022-09-04T14:38:52.614918Z",
"updated_at": "2022-09-04T14:38:52.614943Z",
"structure_string": "La12 Ir4 Br12\n1.0\n9.937873 -0.000000 -3.513569\n-4.968937 8.606451 -3.513569\n-0.000000 -0.000000 10.540706\nLa Ir Br\n12 4 12\ndirect\n0.263831 0.750000 0.236168 La\n0.486168 0.750000 0.013831 La\n0.236168 0.472336 0.486168 La\n0.013832 0.027663 0.263832 La\n0.236168 0.263832 0.750000 La\n0.013832 0.486168 0.750000 La\n0.486168 0.236168 0.472337 La\n0.263832 0.013832 0.027663 La\n0.750000 0.236168 0.263832 La\n0.750000 0.013832 0.486168 La\n0.472336 0.486168 0.236168 La\n0.027663 0.263832 0.013832 La\n0.250000 0.250000 0.250000 Ir\n-0.000000 0.250000 0.500000 Ir\n0.250000 0.500000 -0.000000 Ir\n0.500000 0.000000 0.250000 Ir\n0.250000 0.990738 0.509262 Br\n0.518523 0.509262 0.759262 Br\n0.250000 0.759262 0.740738 Br\n0.981476 0.740738 0.990738 Br\n0.990738 0.509262 0.250000 Br\n0.740738 0.990738 0.981477 Br\n0.759261 0.740738 0.250000 Br\n0.509261 0.759262 0.518523 Br\n0.509261 0.250000 0.990738 Br\n0.759261 0.518523 0.509262 Br\n0.740738 0.250000 0.759262 Br\n0.990738 0.981477 0.740738 Br\n",
"nsites": 28,
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"elements": [
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],
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"volume": 901.5446554281556,
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"formula_full": "La12 Ir4 Br12",
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"spacegroup": 214
},
{
"id": "jvasp-119625",
"created_at": "2022-09-04T14:38:52.596928Z",
"updated_at": "2022-09-04T14:38:52.596955Z",
"structure_string": "Sr2 Cu18 Sn8\n1.0\n7.542253 -0.020194 -4.473137\n-2.456506 7.131028 -4.473137\n0.014443 0.020194 8.768941\nSr Cu Sn\n2 18 8\ndirect\n0.750000 0.750001 -0.000000 Sr\n0.250000 0.250000 -0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.499999 Cu\n0.299686 0.447482 0.747168 Cu\n0.700313 0.552518 0.252831 Cu\n0.200313 0.947483 0.147795 Cu\n0.799686 0.052518 0.852203 Cu\n0.552517 0.299686 0.852203 Cu\n0.947481 0.799687 0.747167 Cu\n0.447482 0.700314 0.147796 Cu\n0.281354 0.565917 0.499999 Cu\n0.052518 0.200314 0.252831 Cu\n0.218645 0.718645 0.284562 Cu\n0.934082 0.218645 0.499999 Cu\n0.718644 0.434083 0.499999 Cu\n0.434082 0.934083 0.715437 Cu\n0.781354 0.281355 0.715437 Cu\n0.065917 0.781355 0.499999 Cu\n0.565917 0.065918 0.284562 Cu\n0.440180 0.312573 0.499999 Sn\n0.059819 0.559819 0.872390 Sn\n0.687427 0.187428 0.127609 Sn\n0.559819 0.687428 0.499999 Sn\n0.187427 0.059819 0.500000 Sn\n0.940180 0.440181 0.127609 Sn\n0.312572 0.812572 0.872390 Sn\n0.812572 0.940181 0.499999 Sn\n",
"nsites": 28,
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"volume": 472.5590781913338,
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"formula_full": "Sr2 Cu18 Sn8",
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"spacegroup": 140
},
{
"id": "jvasp-119623",
"created_at": "2022-09-04T14:38:51.778380Z",
"updated_at": "2022-09-04T14:38:51.778398Z",
"structure_string": "Mg2 B4 H16\n1.0\n5.531604 -0.000000 0.000000\n0.000000 5.531604 0.000000\n-0.000000 -0.000000 5.924210\nMg B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750117 0.250118 0.750000 B\n0.249882 0.749882 0.750000 B\n0.749882 0.750117 0.250000 B\n0.250118 0.249882 0.250000 B\n0.360196 0.827820 0.586106 H\n0.639803 0.172180 0.586106 H\n0.219227 0.035065 0.286554 H\n0.780772 0.964934 0.286554 H\n0.035065 0.780772 0.713446 H\n0.964934 0.219227 0.713446 H\n0.139803 0.327820 0.086106 H\n0.672179 0.139803 0.913894 H\n0.327820 0.860196 0.913894 H\n0.827820 0.639803 0.413894 H\n0.464935 0.280773 0.213446 H\n0.535064 0.719227 0.213446 H\n0.280773 0.535064 0.786554 H\n0.719227 0.464935 0.786554 H\n0.860196 0.672179 0.086106 H\n0.172180 0.360196 0.413894 H\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-119622",
"created_at": "2022-09-04T14:38:51.622308Z",
"updated_at": "2022-09-04T14:38:51.622326Z",
"structure_string": "Mg7 V1 H16\n1.0\n5.663869 -0.000000 3.270036\n1.887956 5.339947 3.270036\n-0.000000 -0.000000 6.540072\nMg V H\n7 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.372087 0.883739 0.372087 H\n0.372087 0.372087 0.883739 H\n0.627914 0.627914 0.627913 H\n0.116262 0.627914 0.627913 H\n0.627913 0.116261 0.627913 H\n0.627914 0.627914 0.116261 H\n0.116955 0.116955 0.116955 H\n0.883045 0.883045 0.883045 H\n0.116955 0.649135 0.116955 H\n0.116955 0.116955 0.649134 H\n0.883739 0.372087 0.372087 H\n0.350866 0.883045 0.883045 H\n0.883045 0.350866 0.883045 H\n0.883045 0.883045 0.350866 H\n0.649135 0.116955 0.116955 H\n0.372087 0.372087 0.372087 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"V",
"H"
],
"chemical_system": "H-Mg-V",
"density": 1.9913040979150605,
"density_atomic": 0.12133289657737958,
"volume": 197.80290982086703,
"volume_molar": 4.9633206903285325,
"formula_full": "Mg7 V1 H16",
"formula_reduced": "Mg7VH16",
"formula_anonymous": "AB7C16",
"energy_above_hull": 2.093995314583333,
"spacegroup": 225
}
]
}