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{
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"results": [
{
"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",
"nsites": 30,
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"F"
],
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"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",
"formula_anonymous": "ABC3D4E6",
"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",
"nsites": 108,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.8066350681138472,
"density_atomic": 0.06299269947008686,
"volume": 1714.4843911838643,
"volume_molar": 9.560061420863088,
"formula_full": "Zn12 H24 C24 O48",
"formula_reduced": "ZnH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -698.18025413,
"energy_per_atom": -6.464631982685185,
"energy_above_hull": null,
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"energy_uncorrected": -665.20425413,
"band_gap": 4.5082,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.12e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.340000Z",
"spacegroup": 14
},
{
"id": "mp-1028352",
"created_at": "2022-09-04T14:43:35.129322Z",
"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",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Ni"
],
"chemical_system": "Mg-Na-Ni",
"density": 1.9818215972144728,
"density_atomic": 0.04525548138575837,
"volume": 353.5483329326623,
"volume_molar": 13.306986414898974,
"formula_full": "Na1 Mg14 Ni1",
"formula_reduced": "NaMg14Ni",
"formula_anonymous": "ABC14",
"energy": -28.5827244,
"energy_per_atom": -1.786420275,
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"updated_at": "2021-11-28T01:36:18.608000Z",
"spacegroup": 38
},
{
"id": "mp-1212017",
"created_at": "2022-09-04T14:43:35.161427Z",
"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",
"nsites": 32,
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"elements": [
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],
"chemical_system": "I-K-La",
"density": 4.127342511170621,
"density_atomic": 0.023348731663275567,
"volume": 1370.5241236007573,
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"formula_full": "K8 La4 I20",
"formula_reduced": "K2LaI5",
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"energy": -115.59932462,
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"updated_at": "2021-11-28T01:36:21.880000Z",
"spacegroup": 62
},
{
"id": "mp-530714",
"created_at": "2022-09-04T14:43:33.565995Z",
"structure_string": "Ba56 Al4 Sb44\n1.0\n-9.263568 9.263568 12.280850\n9.263568 -9.263568 12.280850\n9.263568 9.263568 -12.280850\nBa Al Sb\n56 4 44\ndirect\n0.626314 0.286424 0.975821 Ba\n0.900493 0.060603 0.524179 Ba\n0.132144 0.498326 0.723117 Ba\n0.659027 0.525209 0.776883 Ba\n0.400493 0.876314 0.839890 Ba\n0.810603 0.786424 0.660110 Ba\n0.036424 0.560603 0.160110 Ba\n0.126314 0.150493 0.339890 Ba\n0.894563 0.748252 0.894221 Ba\n0.159027 0.382144 0.133818 Ba\n0.250342 0.604031 0.605779 Ba\n0.275209 0.998326 0.366182 Ba\n0.751748 0.605437 0.105779 Ba\n0.310603 0.650493 0.024179 Ba\n0.895969 0.249658 0.394221 Ba\n0.248326 0.025209 0.866182 Ba\n0.981118 0.875000 0.606118 Ba\n0.536424 0.376314 0.475821 Ba\n0.632144 0.909027 0.633818 Ba\n0.625000 0.018882 0.893882 Ba\n0.498252 0.104031 0.353689 Ba\n0.394563 0.500342 0.146311 Ba\n0.625000 0.518882 0.393882 Ba\n0.481118 0.875000 0.106118 Ba\n0.750342 0.144563 0.646311 Ba\n0.001674 0.367856 0.276883 Ba\n0.775209 0.409027 0.276883 Ba\n0.354031 0.248252 0.853689 Ba\n0.395969 0.001748 0.646311 Ba\n0.974791 0.840973 0.223117 Ba\n0.748326 0.882144 0.223117 Ba\n0.999658 0.105437 0.853689 Ba\n0.268882 0.375000 0.393882 Ba\n0.125000 0.731118 0.106118 Ba\n0.355437 0.749658 0.353689 Ba\n0.251748 0.145969 0.146311 Ba\n0.125000 0.231118 0.606118 Ba\n0.117856 0.340973 0.866182 Ba\n0.213576 0.873686 0.024179 Ba\n0.768882 0.375000 0.893882 Ba\n0.501674 0.224791 0.633818 Ba\n0.854031 0.000342 0.105779 Ba\n0.439397 0.599507 0.475821 Ba\n0.998252 0.644563 0.394221 Ba\n0.474791 0.251674 0.133818 Ba\n0.499658 0.645969 0.894221 Ba\n0.590973 0.867856 0.366182 Ba\n0.855437 0.501748 0.605779 Ba\n0.623686 0.099507 0.160110 Ba\n0.713576 0.689397 0.339890 Ba\n0.939397 0.463576 0.839890 Ba\n0.349507 0.373686 0.660110 Ba\n0.090973 0.724791 0.723117 Ba\n0.617856 0.751674 0.776883 Ba\n0.849507 0.189397 0.975821 Ba\n0.123686 0.963576 0.524179 Ba\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.853417 0.445573 0.142200 Sb\n0.961217 0.053373 0.357800 Sb\n0.195573 0.553373 0.092156 Sb\n0.353417 0.211217 0.407844 Sb\n0.192963 0.560041 0.371748 Sb\n0.071216 0.938294 0.128252 Sb\n0.310041 0.438294 0.867078 Sb\n0.692963 0.321216 0.632922 Sb\n0.571216 0.442963 0.132922 Sb\n0.688294 0.060041 0.367078 Sb\n0.370356 0.870356 0.240713 Sb\n0.250000 0.250000 0.000000 Sb\n0.120356 0.120356 0.740713 Sb\n0.461217 0.103417 0.907844 Sb\n0.803373 0.945573 0.592156 Sb\n0.188294 0.821216 0.628252 Sb\n0.810041 0.942963 0.871748 Sb\n0.620356 0.879644 0.000000 Sb\n0.870356 0.629644 0.500000 Sb\n0.054427 0.646583 0.857800 Sb\n0.446627 0.538783 0.642200 Sb\n0.750000 0.750000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.303373 0.711217 0.857800 Sb\n0.695573 0.603417 0.642200 Sb\n0.879644 0.620356 0.000000 Sb\n0.129644 0.370356 0.500000 Sb\n0.939959 0.307037 0.628252 Sb\n0.561706 0.428784 0.871748 Sb\n0.946627 0.304427 0.907844 Sb\n0.288783 0.146583 0.592156 Sb\n0.629644 0.129644 0.759287 Sb\n0.500000 0.000000 0.500000 Sb\n0.379644 0.379644 0.259287 Sb\n0.061706 0.189959 0.132922 Sb\n0.178784 0.807037 0.367078 Sb\n0.057037 0.928784 0.867078 Sb\n0.439959 0.811706 0.632922 Sb\n0.678784 0.311706 0.371748 Sb\n0.557037 0.689959 0.128252 Sb\n0.396583 0.038783 0.092156 Sb\n0.554427 0.696627 0.407844 Sb\n0.788783 0.196627 0.142200 Sb\n0.896583 0.804427 0.357800 Sb\n",
"nsites": 104,
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"elements": [
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"Sb"
],
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"density": 5.182237728287287,
"density_atomic": 0.024671089763586847,
"volume": 4215.460322044558,
"volume_molar": 24.409707141872364,
"formula_full": "Ba56 Al4 Sb44",
"formula_reduced": "Ba14AlSb11",
"formula_anonymous": "AB11C14",
"energy": -419.67031847,
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"updated_at": "2021-11-28T01:36:27.594000Z",
"spacegroup": 142
},
{
"id": "mp-1075720",
"created_at": "2022-09-04T14:43:33.701898Z",
"structure_string": "Mg10 Si18\n1.0\n5.427374 0.000000 0.000000\n-2.030427 7.120939 0.000000\n-1.901876 -0.661497 12.542551\nMg Si\n10 18\ndirect\n0.191121 0.001440 0.733181 Mg\n0.828189 0.939237 0.438204 Mg\n0.573141 0.568431 0.526953 Mg\n0.533366 0.605024 0.278690 Mg\n0.970183 0.317153 0.552004 Mg\n0.385953 0.143846 0.520859 Mg\n0.226009 0.926044 0.284054 Mg\n0.378144 0.726456 0.886727 Mg\n0.050530 0.186722 0.102133 Mg\n0.821661 0.491549 0.943262 Mg\n0.783471 0.761830 0.091237 Si\n0.210780 0.289202 0.886303 Si\n0.122665 0.274256 0.346006 Si\n0.721822 0.713428 0.759434 Si\n0.009503 0.541448 0.169873 Si\n0.756210 0.228645 0.766687 Si\n0.631822 0.280427 0.351078 Si\n0.038315 0.567231 0.712090 Si\n0.593182 0.272832 0.134244 Si\n0.662728 0.950120 0.639132 Si\n0.927516 0.936998 0.925841 Si\n0.311721 0.913497 0.070621 Si\n0.709061 0.991502 0.221232 Si\n0.406785 0.395877 0.721760 Si\n0.560629 0.110452 0.935205 Si\n0.349227 0.523975 0.059953 Si\n0.189592 0.754032 0.561368 Si\n0.056788 0.588487 0.381630 Si\n",
"nsites": 28,
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],
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"formula_full": "Mg10 Si18",
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