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{
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{
"id": "mp-27649",
"created_at": "2022-09-04T14:43:34.043313Z",
"structure_string": "Ba2 U4 O14\n1.0\n-3.601555 3.601555 6.124931\n3.601555 -3.601555 6.124931\n3.601555 3.601555 -6.124931\nBa U O\n2 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.875000 0.625000 0.250000 U\n0.375000 0.625000 0.250000 U\n0.375000 0.125000 0.750000 U\n0.375000 0.625000 0.750000 U\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.717905 0.717905 0.000000 O\n0.467905 0.967905 0.500000 O\n0.032095 0.532095 0.500000 O\n0.282095 0.282095 0.000000 O\n0.875000 0.361415 0.986415 O\n0.111415 0.625000 0.986415 O\n0.638585 0.125000 0.013585 O\n0.375000 0.888585 0.013585 O\n0.875000 0.888585 0.513585 O\n0.638585 0.625000 0.513585 O\n0.111415 0.125000 0.486415 O\n0.375000 0.361415 0.486415 O\n",
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},
{
"id": "mp-1210356",
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"structure_string": "Na6 Pd3 F18\n1.0\n4.675317 -8.097886 0.000000\n4.675317 8.097886 0.000000\n0.000000 0.000000 5.305059\nNa Pd F\n6 3 18\ndirect\n0.292049 0.000000 0.500000 Na\n0.000000 0.292049 0.500000 Na\n0.707951 0.707951 0.500000 Na\n0.625313 0.000000 0.000000 Na\n0.000000 0.625313 0.000000 Na\n0.374687 0.374687 0.000000 Na\n0.333333 0.666667 0.494460 Pd\n0.666667 0.333333 0.505540 Pd\n0.000000 0.000000 0.000000 Pd\n0.468653 0.250995 0.297410 F\n0.749005 0.217658 0.297410 F\n0.250995 0.468653 0.702590 F\n0.782342 0.531347 0.297410 F\n0.217658 0.749005 0.702590 F\n0.531347 0.782342 0.702590 F\n0.107591 0.200358 0.204013 F\n0.799642 0.907233 0.204013 F\n0.200358 0.107591 0.795987 F\n0.092767 0.892409 0.204013 F\n0.907233 0.799642 0.795987 F\n0.892409 0.092767 0.795987 F\n0.136751 0.545558 0.284797 F\n0.454442 0.591194 0.284797 F\n0.545558 0.136751 0.715203 F\n0.408806 0.863249 0.284797 F\n0.591194 0.454442 0.715203 F\n0.863249 0.408806 0.715203 F\n",
"nsites": 27,
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"elements": [
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],
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"density": 3.303583330421246,
"density_atomic": 0.06721416828965733,
"volume": 401.70102058905724,
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"formula_full": "Na6 Pd3 F18",
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"formula_anonymous": "AB2C6",
"energy": -120.94616777000002,
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"updated_at": "2021-11-28T01:36:17.716000Z",
"spacegroup": 150
},
{
"id": "mp-974330",
"created_at": "2022-09-04T14:43:34.659290Z",
"structure_string": "S1 Br3\n1.0\n-1.941519 1.941519 8.120640\n1.941519 -1.941519 8.120640\n1.941519 1.941519 -8.120640\nS Br\n1 3\ndirect\n0.000000 0.000000 0.000000 S\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"volume": 122.44288087851533,
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"formula_full": "S1 Br3",
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"formula_anonymous": "AB3",
"energy": -8.89772648,
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"updated_at": "2021-11-28T01:36:20.918000Z",
"spacegroup": 139
},
{
"id": "mp-1179614",
"created_at": "2022-09-04T14:43:34.876179Z",
"structure_string": "Sb2 H6 S2 O8 F12\n1.0\n5.290201 0.000000 0.000000\n0.149272 8.178235 0.000000\n2.529139 0.454403 9.691350\nSb H S O F\n2 6 2 8 12\ndirect\n0.865796 0.747159 0.683470 Sb\n0.134204 0.252841 0.316530 Sb\n0.397080 0.741003 0.410441 H\n0.602920 0.258997 0.589559 H\n0.799865 0.543612 0.173535 H\n0.200135 0.456388 0.826465 H\n0.816831 0.979805 0.180354 H\n0.183169 0.020195 0.819646 H\n0.570228 0.767565 0.190808 S\n0.429772 0.232435 0.809192 S\n0.575268 0.759462 0.343674 O\n0.424732 0.240538 0.656326 O\n0.666898 0.602755 0.130530 O\n0.333102 0.397245 0.869470 O\n0.796944 0.882337 0.124392 O\n0.203056 0.117663 0.875608 O\n0.325746 0.808004 0.164127 O\n0.674254 0.191996 0.835873 O\n0.132205 0.705831 0.516091 F\n0.867795 0.294169 0.483909 F\n0.997736 0.557097 0.770634 F\n0.002264 0.442903 0.229366 F\n0.124169 0.875197 0.740155 F\n0.875831 0.124803 0.259845 F\n0.637692 0.605489 0.625058 F\n0.362308 0.394511 0.374942 F\n0.618478 0.785856 0.852717 F\n0.381522 0.214144 0.147283 F\n0.746491 0.933856 0.596127 F\n0.253509 0.066144 0.403873 F\n",
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"elements": [
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"S",
"O",
"F"
],
"chemical_system": "F-H-O-S-Sb",
"density": 2.6521390458979632,
"density_atomic": 0.07154927169827852,
"volume": 419.29147967444374,
"volume_molar": 8.416774366893932,
"formula_full": "Sb2 H6 S2 O8 F12",
"formula_reduced": "SbH3S(O2F3)2",
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"energy": -160.09386464,
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"updated_at": "2021-11-28T01:36:14.817000Z",
"spacegroup": 2
},
{
"id": "mp-557581",
"created_at": "2022-09-04T14:43:35.050762Z",
"structure_string": "Zn12 H24 C24 O48\n1.0\n10.074615 0.000000 0.000000\n0.000000 11.526959 0.000000\n0.000000 11.180706 14.763534\nZn H C O\n12 24 24 48\ndirect\n0.576392 0.375248 0.368319 Zn\n0.423608 0.624752 0.631681 Zn\n0.889146 0.429171 0.312126 Zn\n0.923608 0.375248 0.868319 Zn\n0.110854 0.570829 0.687874 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.389146 0.570829 0.187874 Zn\n0.610854 0.429171 0.812126 Zn\n0.076392 0.624752 0.131681 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.203845 0.993050 0.505818 H\n0.796155 0.006950 0.494182 H\n0.960674 0.200162 0.272949 H\n0.249623 0.490109 0.872176 H\n0.698169 0.747395 0.738360 H\n0.166402 0.232734 0.076492 H\n0.893541 0.472089 0.463210 H\n0.801831 0.747395 0.238360 H\n0.250377 0.490109 0.372176 H\n0.539326 0.200162 0.772949 H\n0.333598 0.232734 0.576492 H\n0.833598 0.767266 0.923508 H\n0.296155 0.993050 0.005818 H\n0.198169 0.252605 0.761640 H\n0.749623 0.509891 0.627824 H\n0.393541 0.527911 0.036790 H\n0.703845 0.006950 0.994182 H\n0.606459 0.472089 0.963210 H\n0.750377 0.509891 0.127824 H\n0.460674 0.799838 0.227051 H\n0.666402 0.767266 0.423508 H\n0.039326 0.799838 0.727051 H\n0.301831 0.252605 0.261640 H\n0.106459 0.527911 0.536790 H\n0.331215 0.499026 0.829205 C\n0.515597 0.309200 0.710001 C\n0.168785 0.499026 0.329205 C\n0.714397 0.468799 0.953182 C\n0.777918 0.125257 0.446940 C\n0.015597 0.690800 0.789999 C\n0.396572 0.224849 0.530825 C\n0.214397 0.531201 0.546818 C\n0.785603 0.468799 0.453182 C\n0.984403 0.309200 0.210001 C\n0.285603 0.531201 0.046818 C\n0.831215 0.500974 0.670795 C\n0.871652 0.769939 0.184960 C\n0.371652 0.230061 0.315040 C\n0.277918 0.874743 0.053060 C\n0.722082 0.125257 0.946940 C\n0.896572 0.775151 0.969175 C\n0.222082 0.874743 0.553060 C\n0.484403 0.690800 0.289999 C\n0.103428 0.224849 0.030825 C\n0.628348 0.769939 0.684960 C\n0.668785 0.500974 0.170795 C\n0.128348 0.230061 0.815040 C\n0.603428 0.775151 0.469175 C\n0.917094 0.657174 0.194529 O\n0.504312 0.679228 0.360825 O\n0.197126 0.558929 0.245988 O\n0.344096 0.835009 0.561485 O\n0.582906 0.657174 0.694529 O\n0.526915 0.664557 0.522201 O\n0.623178 0.206393 0.907173 O\n0.942761 0.549450 0.633485 O\n0.302874 0.558929 0.745988 O\n0.113357 0.113618 0.034257 O\n0.995688 0.679228 0.860825 O\n0.473085 0.335443 0.477799 O\n0.010728 0.586870 0.782589 O\n0.442761 0.450550 0.866515 O\n0.057239 0.450550 0.366515 O\n0.792511 0.477345 0.002500 O\n0.897288 0.900397 0.122403 O\n0.123178 0.793607 0.592827 O\n0.082906 0.342826 0.805471 O\n0.802874 0.441071 0.754012 O\n0.489272 0.586870 0.282589 O\n0.155904 0.835009 0.061485 O\n0.510728 0.413130 0.717411 O\n0.602712 0.900397 0.622403 O\n0.207489 0.522655 0.997500 O\n0.753397 0.457076 0.390494 O\n0.386643 0.113618 0.534257 O\n0.376822 0.793607 0.092827 O\n0.397288 0.099603 0.377597 O\n0.495688 0.320772 0.639175 O\n0.253397 0.542924 0.109506 O\n0.746603 0.457076 0.890494 O\n0.004312 0.320772 0.139175 O\n0.655904 0.164991 0.438515 O\n0.876822 0.206393 0.407173 O\n0.886643 0.886382 0.965743 O\n0.292511 0.522655 0.497500 O\n0.557239 0.549450 0.133485 O\n0.026915 0.335443 0.977799 O\n0.246603 0.542924 0.609506 O\n0.613357 0.886382 0.465743 O\n0.989272 0.413130 0.217411 O\n0.973085 0.664557 0.022201 O\n0.707489 0.477345 0.502500 O\n0.417094 0.342826 0.305471 O\n0.697126 0.441071 0.254012 O\n0.102712 0.099603 0.877597 O\n0.844096 0.164991 0.938515 O\n",
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"formula_full": "Zn12 H24 C24 O48",
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{
"id": "mp-1028352",
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"structure_string": "Na1 Mg14 Ni1\n1.0\n6.369138 -0.035574 0.000000\n-3.215377 5.569196 0.000000\n0.000000 0.000000 9.999502\nNa Mg Ni\n1 14 1\ndirect\n0.164714 0.832357 0.125000 Na\n0.167277 0.333638 0.625000 Mg\n0.171691 0.835845 0.625000 Mg\n0.668945 0.339089 0.125000 Mg\n0.664552 0.329263 0.625000 Mg\n0.668945 0.829854 0.125000 Mg\n0.664552 0.835288 0.625000 Mg\n0.326889 0.175666 0.366441 Mg\n0.326889 0.175666 0.883559 Mg\n0.326889 0.651224 0.366441 Mg\n0.326889 0.651224 0.883559 Mg\n0.846525 0.173263 0.360344 Mg\n0.846525 0.173263 0.889656 Mg\n0.830060 0.665030 0.384146 Mg\n0.830060 0.665030 0.865854 Mg\n0.168597 0.334298 0.125000 Ni\n",
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{
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"structure_string": "K8 La4 I20\n1.0\n9.331517 0.000000 0.000000\n0.000000 9.983692 0.000000\n0.000000 0.000000 14.711036\nK La I\n8 4 20\ndirect\n0.949682 0.005095 0.828740 K\n0.050318 0.994905 0.171260 K\n0.449682 0.994905 0.671260 K\n0.050318 0.505095 0.171260 K\n0.550318 0.005095 0.328740 K\n0.949682 0.494905 0.828740 K\n0.550318 0.494905 0.328740 K\n0.449682 0.505095 0.671260 K\n0.922575 0.750000 0.505542 La\n0.077425 0.250000 0.494458 La\n0.422575 0.250000 0.994458 La\n0.577425 0.750000 0.005542 La\n0.128956 0.750000 0.682014 I\n0.871044 0.250000 0.317986 I\n0.628956 0.250000 0.817986 I\n0.371044 0.750000 0.182014 I\n0.833711 0.044553 0.578337 I\n0.166289 0.955447 0.421663 I\n0.333711 0.955447 0.921663 I\n0.166289 0.544553 0.421663 I\n0.666289 0.044553 0.078337 I\n0.833711 0.455447 0.578337 I\n0.666289 0.455447 0.078337 I\n0.333711 0.544553 0.921663 I\n0.571337 0.750000 0.506915 I\n0.428663 0.250000 0.493085 I\n0.071337 0.250000 0.993085 I\n0.928663 0.750000 0.006915 I\n0.665079 0.750000 0.793176 I\n0.334921 0.250000 0.206824 I\n0.165079 0.250000 0.706824 I\n0.834921 0.750000 0.293176 I\n",
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"formula_full": "K8 La4 I20",
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{
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{
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{
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}