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{
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"results": [
{
"id": "jvasp-31780",
"created_at": "2022-09-04T14:38:31.046659Z",
"updated_at": "2022-09-04T14:38:31.046685Z",
"structure_string": "Nb1 W7 Se16\n1.0\n-3.008432 5.991965 0.000000\n-0.000001 -0.000000 13.109390\n5.188301 2.604884 -0.000000\nNb W Se\n1 7 16\ndirect\n0.749934 0.750000 0.834726 Nb\n0.500090 0.250000 0.666606 W\n0.496184 0.750000 0.334312 W\n0.750064 0.250000 0.166632 W\n0.003685 0.750000 0.334313 W\n0.250065 0.250000 0.166656 W\n0.249934 0.750000 0.830462 W\n0.000039 0.250000 0.666605 W\n0.749935 0.878243 0.175232 Se\n0.495981 0.621032 0.664131 Se\n0.250064 0.122453 0.833183 Se\n0.500025 0.122416 0.333285 Se\n0.495981 0.878968 0.664131 Se\n0.003888 0.621032 0.664131 Se\n0.750064 0.122362 0.833362 Se\n0.750064 0.377638 0.833362 Se\n0.003888 0.878968 0.664131 Se\n0.749935 0.621757 0.175232 Se\n0.249935 0.877494 0.163231 Se\n0.000104 0.377584 0.333285 Se\n0.000104 0.122416 0.333285 Se\n0.249935 0.622506 0.163231 Se\n0.500025 0.377584 0.333285 Se\n0.250064 0.377547 0.833183 Se\n",
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{
"id": "jvasp-112658",
"created_at": "2022-09-04T14:38:42.987178Z",
"updated_at": "2022-09-04T14:38:42.987200Z",
"structure_string": "Nb12 Zn1 Se16\n1.0\n6.609642 0.002242 -2.265298\n-1.641981 8.810459 -4.781910\n-0.011711 -0.027787 10.741679\nNb Zn Se\n12 1 16\ndirect\n0.679106 0.619735 0.106827 Nb\n0.183973 0.513508 0.620531 Nb\n0.685925 0.512012 0.619341 Nb\n0.616947 0.107203 0.486578 Nb\n0.320894 0.380265 0.893172 Nb\n0.821896 0.379924 0.892443 Nb\n0.120278 0.107168 0.487965 Nb\n0.816026 0.486491 0.379469 Nb\n0.383053 0.892797 0.513421 Nb\n0.879722 0.892832 0.512035 Nb\n0.178104 0.620076 0.107556 Nb\n0.314075 0.487987 0.380659 Nb\n0.000000 0.000000 0.000000 Zn\n0.045334 0.278356 0.339525 Se\n0.958378 0.332888 0.666415 Se\n0.458396 0.333807 0.666943 Se\n0.844936 0.661226 0.939390 Se\n0.344653 0.661311 0.940181 Se\n0.543312 0.278691 0.338079 Se\n0.736191 0.061051 0.721626 Se\n0.764846 0.940567 0.278676 Se\n0.655347 0.338688 0.059818 Se\n0.155063 0.338774 0.060610 Se\n0.954666 0.721643 0.660475 Se\n0.456687 0.721308 0.661921 Se\n0.041622 0.667111 0.333584 Se\n0.263808 0.938948 0.278373 Se\n0.235154 0.059433 0.721323 Se\n0.541604 0.666192 0.333056 Se\n",
"nsites": 29,
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"elements": [
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"Zn",
"Se"
],
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"density_atomic": 0.04644793098831084,
"volume": 624.3550440879312,
"volume_molar": 12.965358481770787,
"formula_full": "Nb12 Zn1 Se16",
"formula_reduced": "Nb12ZnSe16",
"formula_anonymous": "AB12C16",
"energy_above_hull": 3.8095430022988506,
"spacegroup": 2
},
{
"id": "jvasp-16736",
"created_at": "2022-09-04T14:38:32.277911Z",
"updated_at": "2022-09-04T14:38:32.277933Z",
"structure_string": "Nb3 Si6\n1.0\n2.427556 -4.204650 -0.000000\n2.427556 4.204650 0.000000\n0.000000 -0.000000 6.656484\nNb Si\n3 6\ndirect\n0.000000 0.500000 0.333333 Nb\n0.500001 0.500001 0.666667 Nb\n0.500000 0.000000 0.000000 Nb\n0.840493 0.680984 0.000000 Si\n0.159509 0.840493 0.666667 Si\n0.680984 0.840493 0.333333 Si\n0.159508 0.319018 0.000000 Si\n0.840493 0.159509 0.666667 Si\n0.319018 0.159508 0.333333 Si\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Nb-Si",
"density": 5.465225775792996,
"density_atomic": 0.06623209822653062,
"volume": 135.88577503943347,
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"formula_full": "Nb3 Si6",
"formula_reduced": "NbSi2",
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"spacegroup": 181
},
{
"id": "jvasp-98190",
"created_at": "2022-09-04T14:35:57.339617Z",
"updated_at": "2022-09-04T14:35:57.339635Z",
"structure_string": "Nb10 Si6\n1.0\n5.962120 -0.000000 -2.884644\n-1.395671 5.796336 -2.884639\n-0.004806 -0.006092 7.593785\nNb Si\n10 6\ndirect\n0.184539 0.016125 0.700688 Nb\n0.016148 0.516126 0.700688 Nb\n0.684547 0.184566 0.700697 Nb\n0.983852 0.483875 0.299314 Nb\n0.516149 0.684566 0.700697 Nb\n0.815461 0.983876 0.299314 Nb\n0.483851 0.315435 0.299304 Nb\n0.315453 0.815435 0.299304 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.629557 0.129573 0.999990 Si\n0.870432 0.629574 0.999991 Si\n0.129568 0.370427 0.000011 Si\n0.370443 0.870428 0.000011 Si\n0.750000 0.750001 0.500001 Si\n0.249999 0.250000 0.500000 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Nb-Si",
"density": 6.950540138652976,
"density_atomic": 0.06101751580385164,
"volume": 262.2197870433464,
"volume_molar": 9.8695279227016,
"formula_full": "Nb10 Si6",
"formula_reduced": "Nb5Si3",
"formula_anonymous": "A3B5",
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"spacegroup": 140
},
{
"id": "jvasp-56927",
"created_at": "2022-09-04T14:37:10.971055Z",
"updated_at": "2022-09-04T14:37:10.971074Z",
"structure_string": "Nb10 Si6\n1.0\n3.803127 -6.587209 0.000000\n3.803127 6.587209 -0.000000\n-0.000000 -0.000000 5.313342\nNb Si\n10 6\ndirect\n0.248908 0.248908 0.750000 Nb\n0.751093 0.000000 0.750000 Nb\n0.000000 0.248907 0.250000 Nb\n0.333333 0.666667 0.000000 Nb\n0.000000 0.751093 0.750000 Nb\n0.666667 0.333333 0.000000 Nb\n0.248907 0.000000 0.250000 Nb\n0.333333 0.666667 0.500000 Nb\n0.751093 0.751093 0.250000 Nb\n0.666667 0.333333 0.500000 Nb\n0.392557 0.392557 0.250000 Si\n0.000000 0.607443 0.250000 Si\n0.000000 0.392557 0.750000 Si\n0.607443 0.000000 0.250000 Si\n0.607443 0.607443 0.750000 Si\n0.392557 0.000000 0.750000 Si\n",
"nsites": 16,
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"elements": [
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"density": 6.846111662025028,
"density_atomic": 0.060100757379915264,
"volume": 266.2196068322252,
"volume_molar": 10.020074658846987,
"formula_full": "Nb10 Si6",
"formula_reduced": "Nb5Si3",
"formula_anonymous": "A3B5",
"energy_above_hull": 5.3061141,
"spacegroup": 193
},
{
"id": "jvasp-56966",
"created_at": "2022-09-04T14:37:38.162123Z",
"updated_at": "2022-09-04T14:37:38.162148Z",
"structure_string": "Nb10 Si6\n1.0\n4.820736 -0.000000 1.725823\n2.410367 7.154147 0.862912\n-0.000952 -0.000000 7.598441\nNb Si\n10 6\ndirect\n0.576143 0.704040 0.143675 Nb\n0.719819 0.856325 0.704038 Nb\n0.423858 0.295961 0.856324 Nb\n0.250001 0.500000 0.500000 Nb\n0.923859 0.856325 0.295960 Nb\n0.780183 0.295961 0.143675 Nb\n0.280182 0.143676 0.295960 Nb\n0.076143 0.143676 0.704039 Nb\n0.219819 0.704040 0.856324 Nb\n0.750001 0.500000 0.499999 Nb\n0.164743 0.500000 0.170515 Si\n0.250000 0.000000 -0.000000 Si\n0.750001 0.000000 -0.000000 Si\n0.664743 0.170516 0.499999 Si\n0.335259 0.829485 0.499999 Si\n0.835259 0.500000 0.829484 Si\n",
"nsites": 16,
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"density": 6.9545467836988175,
"density_atomic": 0.06105268940511544,
"volume": 262.06871729813435,
"volume_molar": 9.863841902262575,
"formula_full": "Nb10 Si6",
"formula_reduced": "Nb5Si3",
"formula_anonymous": "A3B5",
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"spacegroup": 140
},
{
"id": "jvasp-19588",
"created_at": "2022-09-04T14:37:54.105485Z",
"updated_at": "2022-09-04T14:37:54.105507Z",
"structure_string": "Nb3 Si1\n1.0\n4.090852 -0.000000 -0.000000\n-0.000000 4.090852 0.000000\n-0.000000 -0.000000 4.090852\nNb Si\n3 1\ndirect\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Si\n",
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],
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"volume": 68.46069493106054,
"volume_molar": 10.306998535056628,
"formula_full": "Nb3 Si1",
"formula_reduced": "Nb3Si",
"formula_anonymous": "AB3",
"energy_above_hull": 4.8478792,
"spacegroup": 221
},
{
"id": "jvasp-15938",
"created_at": "2022-09-04T14:38:30.157434Z",
"updated_at": "2022-09-04T14:38:30.157460Z",
"structure_string": "Nb6 Si2\n1.0\n5.143504 -0.000000 0.000000\n0.000000 5.143504 0.000000\n-0.000000 -0.000000 5.143504\nNb Si\n6 2\ndirect\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.749999 Nb\n0.500000 0.749999 0.000000 Nb\n0.500000 0.250000 0.000000 Nb\n0.749999 0.000000 0.500000 Nb\n0.250000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
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"volume": 136.0746562052289,
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"spacegroup": 223
},
{
"id": "jvasp-98688",
"created_at": "2022-09-04T14:35:42.835822Z",
"updated_at": "2022-09-04T14:35:42.835849Z",
"structure_string": "Nb24 Si8\n1.0\n5.221230 0.000000 0.000000\n0.000000 10.283564 0.000000\n0.000000 -0.000000 10.283564\nNb Si\n24 8\ndirect\n0.476254 0.603409 0.765953 Nb\n0.216662 0.153095 0.834815 Nb\n0.716662 0.334815 0.846904 Nb\n0.283338 0.834815 0.346905 Nb\n0.783338 0.653095 0.334815 Nb\n0.783338 0.846904 0.165185 Nb\n0.283338 0.665185 0.153095 Nb\n0.764008 0.560097 0.036748 Nb\n0.264008 0.963252 0.060097 Nb\n0.264008 0.536747 0.439903 Nb\n0.764008 0.939903 0.463252 Nb\n0.235992 0.439903 0.963252 Nb\n0.735992 0.036748 0.939903 Nb\n0.735992 0.463252 0.560097 Nb\n0.235992 0.060097 0.536747 Nb\n0.716662 0.165185 0.653095 Nb\n0.976254 0.234047 0.103409 Nb\n0.976254 0.265953 0.396591 Nb\n0.476254 0.896591 0.734047 Nb\n0.523746 0.396591 0.234047 Nb\n0.023746 0.765953 0.896591 Nb\n0.023746 0.734047 0.603409 Nb\n0.523746 0.103409 0.265953 Nb\n0.216662 0.346905 0.665185 Nb\n0.029140 0.044638 0.277477 Si\n0.529140 0.722523 0.544638 Si\n0.529140 0.777477 0.955362 Si\n0.029140 0.455362 0.222523 Si\n0.970860 0.955362 0.722523 Si\n0.470860 0.277477 0.455362 Si\n0.470860 0.222523 0.044638 Si\n0.970860 0.544638 0.777477 Si\n",
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},
{
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"created_at": "2022-09-04T14:36:33.783602Z",
"updated_at": "2022-09-04T14:36:33.783621Z",
"structure_string": "Nb3 Si6\n1.0\n2.427556 -4.204652 0.000000\n2.427556 4.204652 -0.000000\n0.000000 0.000000 6.656481\nNb Si\n3 6\ndirect\n0.500001 0.500001 0.333333 Nb\n0.500000 0.000001 0.000000 Nb\n0.000001 0.500000 0.666667 Nb\n0.319017 0.159509 0.666667 Si\n0.159509 0.319017 0.000000 Si\n0.159509 0.840492 0.333333 Si\n0.680984 0.840493 0.666667 Si\n0.840493 0.680984 0.000000 Si\n0.840492 0.159509 0.333333 Si\n",
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},
{
"id": "jvasp-100646",
"created_at": "2022-09-04T14:36:34.281473Z",
"updated_at": "2022-09-04T14:36:34.281500Z",
"structure_string": "Nb6 Si1 Sn1\n1.0\n5.241907 0.000000 -0.000000\n0.000000 5.241907 0.000000\n-0.000000 0.000000 5.241907\nNb Si Sn\n6 1 1\ndirect\n0.000000 0.500000 0.757555 Nb\n0.500000 0.242446 0.000000 Nb\n0.757555 0.000000 0.500000 Nb\n0.000000 0.500000 0.242446 Nb\n0.500000 0.757555 0.000000 Nb\n0.242446 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Sn\n",
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"density_atomic": 0.05554206882089389,
"volume": 144.0349661046574,
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"formula_full": "Nb6 Si1 Sn1",
"formula_reduced": "Nb6SiSn",
"formula_anonymous": "ABC6",
"energy_above_hull": 5.2915933375,
"spacegroup": 200
},
{
"id": "jvasp-79890",
"created_at": "2022-09-04T14:37:17.528512Z",
"updated_at": "2022-09-04T14:37:17.528539Z",
"structure_string": "Nb1 Si1 Tc2\n1.0\n-0.000000 3.097392 3.097392\n3.097392 0.000000 3.097392\n3.097392 3.097392 -0.000000\nNb Si Tc\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Si\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Tc\n",
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"volume": 59.43174919547293,
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"formula_anonymous": "ABC2",
"energy_above_hull": 4.79322525,
"spacegroup": 225
}
]
}