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{
"id": "jvasp-111134",
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"structure_string": "Na2 Li1 Tl1 F6\n1.0\n5.054381 -0.000000 2.918148\n1.684794 4.765316 2.918148\n0.000000 -0.000000 5.836296\nNa Li Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.750001 0.750001 Na\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Tl\n0.261874 0.261874 0.738127 F\n0.261873 0.738127 0.738127 F\n0.738125 0.738127 0.261875 F\n0.261873 0.738127 0.261875 F\n0.738126 0.261874 0.738127 F\n0.738126 0.261874 0.261875 F\n",
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"structure_string": "Li6 Mo2 P4 O16\n1.0\n9.043157 0.000000 0.000000\n-0.000000 4.037899 2.836018\n-0.000000 0.054892 7.780321\nLi Mo P O\n6 2 4 16\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.139292 0.314482 0.692500 Li\n0.860708 0.685518 0.307501 Li\n0.639292 0.685518 0.807501 Li\n0.360708 0.314482 0.192500 Li\n0.500000 0.000000 -0.000000 Li\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.182756 0.803823 0.220044 P\n0.682756 0.196177 0.279957 P\n0.317244 0.803823 0.720044 P\n0.817244 0.196177 0.779957 P\n0.400327 0.744352 0.908937 O\n0.346135 0.509679 0.700910 O\n0.146251 0.838987 0.741406 O\n0.367308 0.136901 0.512287 O\n0.900327 0.255647 0.591064 O\n0.099674 0.744352 0.408937 O\n0.599674 0.255648 0.091063 O\n0.846135 0.490321 0.799090 O\n0.153865 0.509679 0.200910 O\n0.867309 0.863098 0.987713 O\n0.632692 0.863098 0.487713 O\n0.132692 0.136902 0.012287 O\n0.353749 0.838988 0.241406 O\n0.646251 0.161012 0.758594 O\n0.653865 0.490321 0.299090 O\n0.853750 0.161012 0.258594 O\n",
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{
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"created_at": "2022-09-04T14:38:45.142690Z",
"updated_at": "2022-09-04T14:38:45.142718Z",
"structure_string": "Mg1 Cu3 Sn4 O12\n1.0\n6.297428 -0.000000 -2.226477\n-3.148714 5.453732 -2.226477\n-0.000000 -0.000000 6.679431\nMg Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.526797 0.832078 0.694718 O\n0.305281 0.473203 0.167921 O\n0.832079 0.694719 0.526796 O\n0.862641 0.167921 0.694719 O\n0.832079 0.305281 0.137359 O\n0.694720 0.862640 0.167921 O\n0.473204 0.167921 0.305281 O\n0.694720 0.526796 0.832078 O\n0.167922 0.694719 0.862640 O\n0.305281 0.137359 0.832078 O\n0.167922 0.305281 0.473203 O\n0.137360 0.832078 0.305280 O\n",
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{
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"created_at": "2022-09-04T14:38:40.333021Z",
"updated_at": "2022-09-04T14:38:40.333035Z",
"structure_string": "Rb2 Mo1 I6 O18\n1.0\n7.550454 -0.049572 -0.988798\n-1.120341 7.467037 -0.988798\n-0.042973 -0.049572 7.614803\nRb Mo I O\n2 1 6 18\ndirect\n0.166762 0.166762 0.166762 Rb\n0.833238 0.833239 0.833238 Rb\n0.500000 0.500000 0.500000 Mo\n0.706496 0.123073 0.340730 I\n0.659270 0.293504 0.876927 I\n0.293504 0.876928 0.659269 I\n0.123073 0.340731 0.706496 I\n0.340731 0.706497 0.123073 I\n0.876927 0.659270 0.293503 I\n0.072741 0.096567 0.687849 O\n0.304696 0.321037 0.553737 O\n0.927259 0.903434 0.312150 O\n0.695304 0.678964 0.446262 O\n0.687849 0.072741 0.096567 O\n0.606464 0.088775 0.706475 O\n0.393536 0.911225 0.293524 O\n0.706475 0.606465 0.088775 O\n0.553737 0.304696 0.321036 O\n0.293525 0.393536 0.911224 O\n0.321037 0.553738 0.304696 O\n0.903433 0.312151 0.927259 O\n0.446264 0.695305 0.678963 O\n0.088775 0.706476 0.606464 O\n0.096567 0.687850 0.072740 O\n0.911225 0.293525 0.393535 O\n0.678964 0.446263 0.695304 O\n0.312151 0.927260 0.903433 O\n",
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{
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"created_at": "2022-09-04T14:38:39.955466Z",
"updated_at": "2022-09-04T14:38:39.955486Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.867974 0.040253 -0.298586\n-0.157473 6.055480 -0.084399\n-0.028492 0.036834 8.360033\nLi Mn O F\n4 8 12 4\ndirect\n0.209060 0.003244 0.106174 Li\n0.709062 0.503244 0.606171 Li\n0.790941 0.996755 0.893825 Li\n0.290939 0.496754 0.393828 Li\n0.250003 0.749994 0.749998 Mn\n0.749996 0.250005 0.250002 Mn\n0.000001 0.500003 0.000000 Mn\n0.500000 -0.000003 0.500000 Mn\n0.750000 0.750003 0.249995 Mn\n-0.000001 -0.000001 0.500000 Mn\n0.500001 0.500002 0.000001 Mn\n0.249999 0.249996 0.750002 Mn\n0.241778 0.287022 0.979375 O\n0.226733 0.725033 0.975894 O\n0.726724 0.225041 0.475893 O\n0.456778 0.501975 0.764451 O\n0.956774 0.001986 0.264450 O\n0.741783 0.787030 0.479372 O\n0.543222 0.498023 0.235547 O\n0.258216 0.212969 0.520626 O\n0.773267 0.274966 0.024106 O\n0.273278 0.774958 0.524107 O\n0.043225 0.998012 0.735549 O\n0.758223 0.712977 0.020625 O\n0.472882 0.993847 0.233307 F\n0.527118 0.006151 0.766692 F\n0.027114 0.506157 0.266693 F\n0.972886 0.493841 0.733306 F\n",
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"created_at": "2022-09-04T14:38:41.774888Z",
"updated_at": "2022-09-04T14:38:41.774916Z",
"structure_string": "Li2 Er2 S4 O16\n1.0\n7.443968 -0.000000 0.000000\n0.000000 7.443968 0.000000\n-0.000000 -0.000000 5.796162\nLi Er 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 Er\n0.500000 0.000000 0.750000 Er\n0.775707 0.724294 0.750000 S\n0.224293 0.275707 0.750000 S\n0.724294 0.224293 0.250000 S\n0.275707 0.775707 0.250000 S\n0.709801 0.406958 0.348393 O\n0.290199 0.593042 0.348393 O\n0.093042 0.790199 0.151607 O\n0.906958 0.209801 0.151607 O\n0.406958 0.290199 0.651606 O\n0.593042 0.709801 0.651606 O\n0.186673 0.414887 0.933746 O\n0.414887 0.813327 0.066253 O\n0.313327 0.914888 0.433747 O\n0.686673 0.085113 0.433747 O\n0.209801 0.093042 0.848393 O\n0.585113 0.186673 0.066253 O\n0.085113 0.313327 0.566253 O\n0.914888 0.686673 0.566253 O\n0.813327 0.585113 0.933746 O\n0.790199 0.906958 0.848393 O\n",
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"created_at": "2022-09-04T14:38:34.392614Z",
"updated_at": "2022-09-04T14:38:34.392635Z",
"structure_string": "Na6 Ca6 Al2 As8\n1.0\n4.706874 -8.152545 0.000000\n4.706874 8.152545 -0.000000\n-0.000000 0.000000 7.184064\nNa Ca Al As\n6 6 2 8\ndirect\n0.136343 0.863656 0.827813 Na\n0.863655 0.727310 0.327813 Na\n0.272689 0.136344 0.327813 Na\n0.727310 0.863655 0.827813 Na\n0.136344 0.272689 0.827813 Na\n0.863656 0.136343 0.327813 Na\n0.474894 0.949789 0.499543 Ca\n0.474894 0.525105 0.499543 Ca\n0.525105 0.474894 0.999543 Ca\n0.949789 0.474894 0.999543 Ca\n0.050210 0.525105 0.499543 Ca\n0.525105 0.050210 0.999543 Ca\n0.333332 0.666667 0.120983 Al\n0.666667 0.333332 0.620982 Al\n0.333332 0.666667 0.769693 As\n0.189726 0.810273 0.228858 As\n0.810273 0.620547 0.728858 As\n0.379453 0.189726 0.728858 As\n0.620547 0.810273 0.228858 As\n0.189726 0.379453 0.228858 As\n0.810273 0.189726 0.728858 As\n0.666667 0.333332 0.269693 As\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Al",
"As"
],
"chemical_system": "Al-As-Ca-Na",
"density": 3.107380595357122,
"density_atomic": 0.03990218843037255,
"volume": 551.3482058356014,
"volume_molar": 15.092256833252023,
"formula_full": "Na6 Ca6 Al2 As8",
"formula_reduced": "Na3Ca3AlAs4",
"formula_anonymous": "AB3C3D4",
"energy_above_hull": 0.7426116418181821,
"spacegroup": 186
}
]
}