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{
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{
"id": "mp-1017451",
"created_at": "2022-09-04T14:42:59.093179Z",
"structure_string": "Mg12 Nb2 Si2\n1.0\n4.817293 0.000000 0.000000\n0.000000 6.250935 0.000000\n0.000000 0.000000 10.613758\nMg Nb Si\n12 2 2\ndirect\n0.000000 0.254365 0.086318 Mg\n0.000000 0.745635 0.086318 Mg\n0.000000 0.500000 0.833751 Mg\n0.500000 0.247043 0.919258 Mg\n0.500000 0.752957 0.919258 Mg\n0.500000 0.500000 0.667806 Mg\n0.000000 0.754365 0.586318 Mg\n0.000000 0.245635 0.586318 Mg\n0.000000 0.000000 0.333751 Mg\n0.500000 0.747043 0.419258 Mg\n0.500000 0.252957 0.419258 Mg\n0.500000 0.000000 0.167806 Mg\n0.500000 0.500000 0.179255 Nb\n0.500000 0.000000 0.679255 Nb\n0.000000 0.500000 0.308036 Si\n0.000000 0.000000 0.808036 Si\n",
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{
"id": "mp-1026705",
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"structure_string": "Mg14 Nb1 Si1\n1.0\n6.247957 0.073396 0.000000\n-3.060416 5.300795 0.000000\n0.000000 0.000000 10.166088\nMg Nb Si\n14 1 1\ndirect\n0.166393 0.333196 0.625000 Mg\n0.166882 0.833441 0.625000 Mg\n0.666967 0.335510 0.125000 Mg\n0.664527 0.331799 0.625000 Mg\n0.666967 0.831455 0.125000 Mg\n0.664527 0.832727 0.625000 Mg\n0.329407 0.163819 0.367161 Mg\n0.329407 0.163819 0.882839 Mg\n0.329407 0.665589 0.367161 Mg\n0.329407 0.665589 0.882839 Mg\n0.838901 0.169451 0.372128 Mg\n0.838901 0.169451 0.877872 Mg\n0.841066 0.670534 0.372725 Mg\n0.841066 0.670534 0.877275 Mg\n0.162039 0.831019 0.125000 Nb\n0.164135 0.332067 0.125000 Si\n",
"nsites": 16,
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"elements": [
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"formula_full": "Mg14 Nb1 Si1",
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"spacegroup": 38
},
{
"id": "mp-1017436",
"created_at": "2022-09-04T14:41:23.817132Z",
"structure_string": "Mg12 Nb2 Si2\n1.0\n5.069383 0.000000 0.000000\n0.000000 5.747118 0.000000\n0.000000 0.000000 10.892457\nMg Nb Si\n12 2 2\ndirect\n0.500000 0.251223 0.423198 Mg\n0.500000 0.748777 0.423198 Mg\n0.000000 0.744404 0.080961 Mg\n0.000000 0.255596 0.080961 Mg\n0.000000 0.000000 0.322095 Mg\n0.000000 0.500000 0.325194 Mg\n0.500000 0.751223 0.923198 Mg\n0.500000 0.248777 0.923198 Mg\n0.000000 0.244404 0.580961 Mg\n0.000000 0.755596 0.580961 Mg\n0.000000 0.500000 0.822095 Mg\n0.000000 0.000000 0.825194 Mg\n0.500000 0.500000 0.175482 Nb\n0.500000 0.000000 0.675482 Nb\n0.500000 0.000000 0.168907 Si\n0.500000 0.500000 0.668907 Si\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Nb-Si",
"density": 2.792347477251837,
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"volume": 317.34457059743477,
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"formula_full": "Mg12 Nb2 Si2",
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"updated_at": "2021-11-28T01:35:16.366000Z",
"spacegroup": 38
},
{
"id": "mp-1026404",
"created_at": "2022-09-04T14:46:54.078875Z",
"structure_string": "Mg14 Nb1 Sn1\n1.0\n6.329232 0.056570 0.000000\n-3.115625 5.396420 0.000000\n0.000000 0.000000 10.261659\nMg Nb Sn\n14 1 1\ndirect\n0.166635 0.333317 0.625000 Mg\n0.166138 0.833069 0.625000 Mg\n0.667423 0.335129 0.125000 Mg\n0.665859 0.333215 0.625000 Mg\n0.667423 0.832293 0.125000 Mg\n0.665859 0.832644 0.625000 Mg\n0.331193 0.159751 0.372424 Mg\n0.331193 0.159751 0.877576 Mg\n0.331193 0.671444 0.372424 Mg\n0.331193 0.671444 0.877576 Mg\n0.832012 0.166006 0.378015 Mg\n0.832012 0.166006 0.871985 Mg\n0.841145 0.670573 0.371816 Mg\n0.841145 0.670573 0.878184 Mg\n0.165420 0.832709 0.125000 Nb\n0.164156 0.332077 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Nb-Sn",
"density": 2.601292034850197,
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"volume": 352.29758213872674,
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"formula_full": "Mg14 Nb1 Sn1",
"formula_reduced": "Mg14NbSn",
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"energy": -36.02103122,
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"updated_at": "2021-11-28T01:37:41.183000Z",
"spacegroup": 38
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{
"id": "mp-1021399",
"created_at": "2022-09-04T14:47:10.730878Z",
"structure_string": "Mg12 Nb2 Sn2\n1.0\n5.132668 0.000000 0.000000\n0.000000 6.039204 0.000000\n0.000000 0.000000 11.056438\nMg Nb Sn\n12 2 2\ndirect\n0.500000 0.251531 0.417780 Mg\n0.500000 0.748469 0.417780 Mg\n0.000000 0.739077 0.083054 Mg\n0.000000 0.260923 0.083054 Mg\n0.000000 0.000000 0.334827 Mg\n0.000000 0.500000 0.326912 Mg\n0.500000 0.751531 0.917780 Mg\n0.500000 0.248469 0.917780 Mg\n0.000000 0.239077 0.583054 Mg\n0.000000 0.760923 0.583054 Mg\n0.000000 0.500000 0.834827 Mg\n0.000000 0.000000 0.826912 Mg\n0.500000 0.500000 0.169351 Nb\n0.500000 0.000000 0.669351 Nb\n0.500000 0.000000 0.167238 Sn\n0.500000 0.500000 0.667238 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Nb-Sn",
"density": 3.4637926629985634,
"density_atomic": 0.0466854849384485,
"volume": 342.7189418958562,
"volume_molar": 12.899385682594419,
"formula_full": "Mg12 Nb2 Sn2",
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"updated_at": "2021-11-28T01:37:54.206000Z",
"spacegroup": 38
},
{
"id": "mp-1026397",
"created_at": "2022-09-04T14:44:05.345580Z",
"structure_string": "Mg14 Nb1 Sn1\n1.0\n6.318835 0.000000 -0.000000\n-3.159418 5.472271 0.000000\n0.000000 0.000000 10.277102\nMg Nb Sn\n14 1 1\ndirect\n0.165493 0.832746 0.125000 Mg\n0.168810 0.834404 0.625000 Mg\n0.667254 0.334507 0.125000 Mg\n0.665596 0.331190 0.625000 Mg\n0.667254 0.832746 0.125000 Mg\n0.665596 0.834404 0.625000 Mg\n0.328542 0.171458 0.381345 Mg\n0.328542 0.171458 0.868655 Mg\n0.328542 0.657085 0.381345 Mg\n0.328542 0.657085 0.868655 Mg\n0.842915 0.171458 0.381345 Mg\n0.842915 0.171458 0.868655 Mg\n0.833333 0.666667 0.379091 Mg\n0.833333 0.666667 0.870909 Mg\n0.166667 0.333333 0.625000 Nb\n0.166667 0.333333 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
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"volume": 355.36551281158444,
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"formula_full": "Mg14 Nb1 Sn1",
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{
"id": "mp-1021397",
"created_at": "2022-09-04T14:46:58.771953Z",
"structure_string": "Mg12 Nb2 Sn2\n1.0\n4.988995 0.000000 0.000000\n0.000000 6.351768 0.000000\n0.000000 0.000000 10.817070\nMg Nb Sn\n12 2 2\ndirect\n0.000000 0.255327 0.084520 Mg\n0.000000 0.744673 0.084520 Mg\n0.000000 0.500000 0.833549 Mg\n0.500000 0.253881 0.918670 Mg\n0.500000 0.746119 0.918670 Mg\n0.500000 0.500000 0.665709 Mg\n0.000000 0.755327 0.584520 Mg\n0.000000 0.244673 0.584520 Mg\n0.000000 0.000000 0.333549 Mg\n0.500000 0.753881 0.418670 Mg\n0.500000 0.246119 0.418670 Mg\n0.500000 0.000000 0.165709 Mg\n0.500000 0.500000 0.167455 Nb\n0.500000 0.000000 0.667455 Nb\n0.000000 0.500000 0.326907 Sn\n0.000000 0.000000 0.826907 Sn\n",
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{
"id": "mp-1016321",
"created_at": "2022-09-04T14:47:07.352438Z",
"structure_string": "Sr2 Mg12 Nb2\n1.0\n5.187434 0.000000 0.000000\n0.000000 6.696625 0.000000\n0.000000 0.000000 11.333304\nSr Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.342196 Sr\n0.000000 0.000000 0.842196 Sr\n0.000000 0.274419 0.089965 Mg\n0.000000 0.725581 0.089965 Mg\n0.000000 0.500000 0.830444 Mg\n0.500000 0.269032 0.919274 Mg\n0.500000 0.730968 0.919274 Mg\n0.500000 0.500000 0.657870 Mg\n0.000000 0.774419 0.589965 Mg\n0.000000 0.225581 0.589965 Mg\n0.000000 0.000000 0.330444 Mg\n0.500000 0.769032 0.419274 Mg\n0.500000 0.230968 0.419274 Mg\n0.500000 0.000000 0.157870 Mg\n0.500000 0.500000 0.151012 Nb\n0.500000 0.000000 0.651012 Nb\n",
"nsites": 16,
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{
"id": "mp-1016329",
"created_at": "2022-09-04T14:42:37.799964Z",
"structure_string": "Sr1 Mg6 Nb1\n1.0\n6.480780 0.000000 0.000000\n0.000000 6.480780 0.000000\n0.000000 0.000000 4.597241\nSr Mg Nb\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.722379 0.277621 0.000000 Mg\n0.277621 0.722379 0.000000 Mg\n0.722379 0.722379 0.000000 Mg\n0.277621 0.277621 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n",
"nsites": 8,
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"spacegroup": 123
},
{
"id": "mp-1026599",
"created_at": "2022-09-04T14:41:07.768766Z",
"structure_string": "Sr1 Mg14 Nb1\n1.0\n6.526498 -0.009338 0.000000\n-3.271336 5.666119 0.000000\n0.000000 0.000000 10.351784\nSr Mg Nb\n1 14 1\ndirect\n0.163980 0.331990 0.125000 Sr\n0.167959 0.333979 0.625000 Mg\n0.164945 0.832472 0.625000 Mg\n0.662260 0.327955 0.125000 Mg\n0.666120 0.335971 0.625000 Mg\n0.662260 0.834304 0.125000 Mg\n0.666120 0.830149 0.625000 Mg\n0.333548 0.152270 0.379895 Mg\n0.333548 0.152270 0.870105 Mg\n0.333548 0.681279 0.379895 Mg\n0.333548 0.681279 0.870105 Mg\n0.822232 0.161116 0.387058 Mg\n0.822232 0.161116 0.862942 Mg\n0.842619 0.671310 0.365578 Mg\n0.842619 0.671310 0.884421 Mg\n0.182462 0.841230 0.125000 Nb\n",
"nsites": 16,
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"elements": [
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{
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"structure_string": "Sr1 Mg14 Nb1\n1.0\n6.556521 -0.000000 0.000000\n-3.278261 5.678114 -0.000000\n0.000000 -0.000000 10.233908\nSr Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.176914 0.838457 0.125000 Mg\n0.164257 0.832128 0.625000 Mg\n0.661543 0.323086 0.125000 Mg\n0.667872 0.335743 0.625000 Mg\n0.661543 0.838457 0.125000 Mg\n0.667872 0.832128 0.625000 Mg\n0.332908 0.167092 0.392350 Mg\n0.332908 0.167092 0.857650 Mg\n0.332908 0.665817 0.392350 Mg\n0.332908 0.665817 0.857650 Mg\n0.834183 0.167092 0.392350 Mg\n0.834183 0.167092 0.857650 Mg\n0.833333 0.666667 0.369044 Mg\n0.833333 0.666667 0.880956 Mg\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
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},
{
"id": "mp-1026432",
"created_at": "2022-09-04T14:42:27.210973Z",
"structure_string": "Mg14 Ti1 Nb1\n1.0\n6.344703 0.000000 0.000000\n-3.172351 5.494673 -0.000000\n0.000000 0.000000 9.992529\nMg Ti Nb\n14 1 1\ndirect\n0.168689 0.834344 0.125000 Mg\n0.169173 0.834586 0.625000 Mg\n0.665656 0.331311 0.125000 Mg\n0.665414 0.330827 0.625000 Mg\n0.665656 0.834344 0.125000 Mg\n0.665414 0.834586 0.625000 Mg\n0.328422 0.171578 0.376791 Mg\n0.328422 0.171578 0.873209 Mg\n0.328422 0.656846 0.376791 Mg\n0.328422 0.656846 0.873209 Mg\n0.843154 0.171578 0.376791 Mg\n0.843154 0.171578 0.873209 Mg\n0.833333 0.666667 0.374998 Mg\n0.833333 0.666667 0.875002 Mg\n0.166667 0.333333 0.125000 Ti\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Nb"
],
"chemical_system": "Mg-Nb-Ti",
"density": 2.2930037950668125,
"density_atomic": 0.04592946813862337,
"volume": 348.36022815916635,
"volume_molar": 13.111714557251346,
"formula_full": "Mg14 Ti1 Nb1",
"formula_reduced": "Mg14TiNb",
"formula_anonymous": "ABC14",
"energy": -38.22972165,
"energy_per_atom": -2.389357603125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.22972165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9984196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.843000Z",
"spacegroup": 187
}
]
}