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{
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{
"id": "jvasp-17266",
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{
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"structure_string": "Sc1 Si1 Pd2\n1.0\n-0.000000 3.159693 3.159693\n3.159693 0.000000 3.159693\n3.159693 3.159693 -0.000000\nSc Si Pd\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Sc\n0.749998 0.749998 0.749998 Si\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Sc4 Si4 Pd4\n1.0\n4.013530 -0.000000 0.000000\n0.000000 6.578213 0.000000\n-0.000000 -0.000000 7.561010\nSc Si Pd\n4 4 4\ndirect\n0.250000 0.018680 0.313591 Sc\n0.250000 0.518680 0.186409 Sc\n0.750000 0.981319 0.686409 Sc\n0.750000 0.481319 0.813591 Sc\n0.250000 0.273613 0.615119 Si\n0.250000 0.773613 0.884881 Si\n0.750000 0.726387 0.384881 Si\n0.750000 0.226387 0.115119 Si\n0.250000 0.160225 0.931585 Pd\n0.250000 0.660224 0.568415 Pd\n0.750000 0.839775 0.068415 Pd\n0.750000 0.339775 0.431585 Pd\n",
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"elements": [
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"density": 5.97125903726665,
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"formula_full": "Sc4 Si4 Pd4",
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{
"id": "jvasp-15241",
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"updated_at": "2022-09-04T14:36:40.189059Z",
"structure_string": "Sc1 Si2 Ni2\n1.0\n3.592747 0.000000 -1.326617\n-0.489851 3.559196 -1.326617\n-0.005289 -0.006066 5.513929\nSc Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.621206 0.621205 0.242409 Si\n0.378795 0.378795 0.757590 Si\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n",
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"volume": 70.45038656529198,
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"formula_full": "Sc1 Si2 Ni2",
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"spacegroup": 139
},
{
"id": "jvasp-23791",
"created_at": "2022-09-04T14:37:50.565542Z",
"updated_at": "2022-09-04T14:37:50.565567Z",
"structure_string": "Sc4 Si4 Ni4\n1.0\n4.019530 0.000000 0.000000\n0.000000 6.440208 0.000000\n0.000000 0.000000 6.957428\nSc Si Ni\n4 4 4\ndirect\n0.750000 0.006969 0.203135 Sc\n0.250000 0.993032 0.796865 Sc\n0.750000 0.506969 0.296865 Sc\n0.250000 0.493031 0.703135 Sc\n0.250000 0.300571 0.092539 Si\n0.750000 0.699429 0.907461 Si\n0.250000 0.800571 0.407461 Si\n0.750000 0.199429 0.592540 Si\n0.250000 0.687183 0.080230 Ni\n0.750000 0.312818 0.919770 Ni\n0.250000 0.187182 0.419770 Ni\n0.750000 0.812818 0.580230 Ni\n",
"nsites": 12,
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"density": 4.858315960131464,
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"volume": 180.1042201061679,
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"formula_full": "Sc4 Si4 Ni4",
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"spacegroup": 62
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{
"id": "jvasp-16116",
"created_at": "2022-09-04T14:36:08.344801Z",
"updated_at": "2022-09-04T14:36:08.344821Z",
"structure_string": "Sc2 Si2 Au2\n1.0\n2.125311 -3.681146 0.000000\n2.125311 3.681146 -0.000000\n0.000000 0.000000 6.867643\nSc Si Au\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.295043 Si\n0.333333 0.666667 0.704957 Si\n0.666667 0.333333 0.784951 Au\n0.666667 0.333333 0.215048 Au\n",
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"elements": [
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"formula_full": "Sc2 Si2 Au2",
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"spacegroup": 187
},
{
"id": "jvasp-21925",
"created_at": "2022-09-04T14:38:30.188316Z",
"updated_at": "2022-09-04T14:38:30.188352Z",
"structure_string": "Sc2 Si14 Rh6\n1.0\n6.665498 -0.012492 4.307368\n2.338629 6.241782 4.307368\n-0.018057 -0.012492 7.936117\nSc Si Rh\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750001 Si\n0.931919 0.148733 0.327676 Si\n0.148732 0.327676 0.931920 Si\n0.327676 0.931919 0.148733 Si\n0.351268 0.568081 0.172325 Si\n0.568081 0.172325 0.351268 Si\n0.172324 0.351268 0.568081 Si\n0.648732 0.431920 0.827676 Si\n0.827676 0.648733 0.431920 Si\n0.672324 0.068081 0.851268 Si\n0.851268 0.672324 0.068081 Si\n0.068081 0.851268 0.672325 Si\n0.250000 0.250000 0.250000 Si\n0.431919 0.827676 0.648733 Si\n0.750000 0.428361 0.071639 Rh\n0.428360 0.071640 0.750000 Rh\n0.928360 0.250000 0.571640 Rh\n0.250000 0.571640 0.928361 Rh\n0.571639 0.928361 0.250000 Rh\n0.071639 0.750000 0.428361 Rh\n",
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"density_atomic": 0.06643916905728037,
"volume": 331.12996914565196,
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"formula_full": "Sc2 Si14 Rh6",
"formula_reduced": "ScSi7Rh3",
"formula_anonymous": "AB3C7",
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"spacegroup": 167
},
{
"id": "jvasp-21926",
"created_at": "2022-09-04T14:38:14.580491Z",
"updated_at": "2022-09-04T14:38:14.580518Z",
"structure_string": "Sc2 Si14 Ir6\n1.0\n6.686069 -0.004440 4.418430\n2.373889 6.250455 4.418430\n-0.006439 -0.004440 8.014112\nSc Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750001 0.750000 Si\n0.934145 0.149963 0.327216 Si\n0.149963 0.327217 0.934145 Si\n0.327216 0.934146 0.149962 Si\n0.350037 0.565855 0.172783 Si\n0.565855 0.172784 0.350037 Si\n0.172783 0.350038 0.565854 Si\n0.649963 0.434146 0.827216 Si\n0.827216 0.649963 0.434145 Si\n0.672784 0.065855 0.850037 Si\n0.850037 0.672784 0.065854 Si\n0.065854 0.850038 0.672783 Si\n0.250000 0.250000 0.250000 Si\n0.434145 0.827217 0.649962 Si\n0.750000 0.427162 0.072838 Ir\n0.427162 0.072838 0.750000 Ir\n0.927162 0.250000 0.572838 Ir\n0.250000 0.572839 0.927161 Ir\n0.572838 0.927162 0.250000 Ir\n0.072838 0.750001 0.427161 Ir\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-20844",
"created_at": "2022-09-04T14:37:46.955673Z",
"updated_at": "2022-09-04T14:37:46.955697Z",
"structure_string": "Sc2 Si6 Ni2\n1.0\n3.851805 0.000000 0.000000\n0.000000 3.808917 -0.706551\n0.000000 -0.009707 10.567593\nSc Si Ni\n2 6 2\ndirect\n0.000000 0.825839 0.651677 Sc\n0.000000 0.165487 0.330974 Sc\n0.500001 0.277381 0.554763 Si\n0.000000 0.552688 0.105376 Si\n0.500001 0.713939 0.427877 Si\n0.000000 0.438629 0.877258 Si\n0.500001 0.052893 0.105788 Si\n0.500001 0.938423 0.876845 Si\n0.500001 0.383228 0.766456 Ni\n0.500001 0.608094 0.216187 Ni\n",
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"volume": 155.01291145263832,
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"formula_full": "Sc2 Si6 Ni2",
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{
"id": "jvasp-80268",
"created_at": "2022-09-04T14:37:16.492817Z",
"updated_at": "2022-09-04T14:37:16.492840Z",
"structure_string": "Sc1 Si2 Tc1\n1.0\n-8.748610 -5.105728 -2.525186\n-6.400160 -2.706033 1.280478\n-4.062692 0.402302 0.058882\nSc Si Tc\n1 2 1\ndirect\n1.000000 -0.000001 -0.000000 Sc\n0.671456 0.104566 0.000394 Si\n0.328545 -0.104567 -0.000395 Si\n0.500000 -0.000001 -0.000000 Tc\n",
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"formula_full": "Sc1 Si2 Tc1",
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{
"id": "jvasp-23771",
"created_at": "2022-09-04T14:37:34.962246Z",
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"structure_string": "Sc4 Si8 Rh4\n1.0\n4.055996 -0.000000 0.000000\n0.000000 6.362651 0.000000\n0.000000 0.000000 9.600618\nSc Si Rh\n4 8 4\ndirect\n0.250000 0.736823 0.816625 Sc\n0.250000 0.236823 0.683376 Sc\n0.750001 0.263177 0.183376 Sc\n0.750001 0.763177 0.316624 Sc\n0.250000 0.733723 0.526789 Si\n0.750001 0.266277 0.473211 Si\n0.250000 0.233723 0.973211 Si\n0.750001 0.766277 0.026789 Si\n0.250000 0.459166 0.340253 Si\n0.750001 0.040834 0.840253 Si\n0.250000 0.959166 0.159747 Si\n0.750001 0.540834 0.659747 Si\n0.750001 0.414319 0.901581 Rh\n0.250000 0.585681 0.098419 Rh\n0.750001 0.914319 0.598419 Rh\n0.250000 0.085681 0.401581 Rh\n",
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{
"id": "jvasp-4406",
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"structure_string": "Sc1 Si2\n1.0\n2.024410 -3.506381 0.000000\n2.024410 3.506381 0.000000\n0.000000 0.000000 3.633249\nSc Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
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}