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{
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"results": [
{
"id": "mp-1197500",
"created_at": "2022-09-04T14:48:06.174957Z",
"structure_string": "Ba6 Li4 B20 H12 O44\n1.0\n3.709794 5.759239 0.000000\n-3.709794 5.759239 0.000000\n0.000000 5.138305 20.486837\nBa Li B H O\n6 4 20 12 44\ndirect\n0.862887 0.923977 0.095755 Ba\n0.076023 0.137113 0.404245 Ba\n0.137113 0.076023 0.904245 Ba\n0.923977 0.862887 0.595755 Ba\n0.747931 0.252069 0.250000 Ba\n0.252069 0.747931 0.750000 Ba\n0.272946 0.185482 0.039327 Li\n0.814518 0.727054 0.460673 Li\n0.727054 0.814518 0.960673 Li\n0.185482 0.272946 0.539327 Li\n0.386189 0.414182 0.132397 B\n0.585818 0.613811 0.367603 B\n0.613811 0.585818 0.867603 B\n0.414182 0.386189 0.632397 B\n0.179062 0.402202 0.246931 B\n0.597798 0.820938 0.253069 B\n0.820938 0.597798 0.753069 B\n0.402202 0.179062 0.746931 B\n0.753661 0.459225 0.089974 B\n0.540775 0.246339 0.410026 B\n0.246339 0.540775 0.910026 B\n0.459225 0.753661 0.589974 B\n0.401558 0.733001 0.049795 B\n0.266999 0.598442 0.450205 B\n0.598442 0.266999 0.950205 B\n0.733001 0.401558 0.549795 B\n0.291794 0.087530 0.184085 B\n0.912470 0.708206 0.315915 B\n0.708206 0.912470 0.815915 B\n0.087530 0.291794 0.684085 B\n0.868936 0.377470 0.000711 H\n0.622530 0.131064 0.499289 H\n0.131064 0.622530 0.999289 H\n0.377470 0.868936 0.500711 H\n0.023692 0.412964 0.129168 H\n0.587036 0.976308 0.370832 H\n0.976308 0.587036 0.870832 H\n0.412964 0.023692 0.629168 H\n0.221761 0.822203 0.186697 H\n0.177797 0.778239 0.313303 H\n0.778239 0.177797 0.813303 H\n0.822203 0.221761 0.686697 H\n0.623117 0.335342 0.126256 O\n0.664658 0.376883 0.373744 O\n0.376883 0.664658 0.873744 O\n0.335342 0.623117 0.626256 O\n0.308565 0.246934 0.126837 O\n0.753066 0.691435 0.373163 O\n0.691435 0.753066 0.873163 O\n0.246934 0.308565 0.626837 O\n0.622989 0.666984 0.053887 O\n0.333016 0.377011 0.446113 O\n0.377011 0.333016 0.946113 O\n0.666984 0.622989 0.553887 O\n0.174996 0.204647 0.242667 O\n0.795353 0.825004 0.257333 O\n0.825004 0.795353 0.757333 O\n0.204647 0.174996 0.742667 O\n0.295021 0.597953 0.082256 O\n0.402047 0.704979 0.417744 O\n0.704979 0.402047 0.917744 O\n0.597953 0.295021 0.582256 O\n0.928128 0.327009 0.042063 O\n0.672991 0.071872 0.457937 O\n0.071872 0.672991 0.957937 O\n0.327009 0.928128 0.542063 O\n0.865091 0.499743 0.136582 O\n0.500257 0.134909 0.363418 O\n0.134909 0.500257 0.863418 O\n0.499743 0.865091 0.636582 O\n0.063387 0.488214 0.302932 O\n0.511786 0.936613 0.197068 O\n0.936613 0.511786 0.697068 O\n0.488214 0.063387 0.802932 O\n0.160090 0.977967 0.171508 O\n0.022033 0.839910 0.328492 O\n0.839910 0.022033 0.828492 O\n0.977967 0.160090 0.671508 O\n0.292335 0.920600 0.014744 O\n0.079400 0.707665 0.485256 O\n0.707665 0.079400 0.985256 O\n0.920600 0.292335 0.514744 O\n0.295931 0.495130 0.199401 O\n0.504870 0.704069 0.300599 O\n0.704069 0.504870 0.800599 O\n0.495130 0.295931 0.699401 O\n",
"nsites": 86,
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"elements": [
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],
"chemical_system": "B-Ba-H-Li-O",
"density": 3.3839798328774116,
"density_atomic": 0.09823780441272505,
"volume": 875.4267312275167,
"volume_molar": 6.130166279673015,
"formula_full": "Ba6 Li4 B20 H12 O44",
"formula_reduced": "Ba3Li2B10(H3O11)2",
"formula_anonymous": "A2B3C6D10E22",
"energy": -638.11952371,
"energy_per_atom": -7.419994461744185,
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"energy_uncorrected": -607.89152371,
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"updated_at": "2021-11-28T01:38:27.078000Z",
"spacegroup": 15
},
{
"id": "mp-1040921",
"created_at": "2022-09-04T14:48:06.175364Z",
"structure_string": "Mg6 Mn12 O24\n1.0\n2.932759 5.486199 0.000000\n-2.932759 5.486199 0.000000\n0.000000 1.498339 14.832798\nMg Mn O\n6 12 24\ndirect\n0.168365 0.168365 0.953817 Mg\n0.500604 0.500604 0.624658 Mg\n0.500724 0.500724 0.998188 Mg\n0.830497 0.830497 0.290300 Mg\n0.168428 0.168428 0.710504 Mg\n0.499859 0.499859 0.375739 Mg\n0.172171 0.671238 0.834438 Mn\n0.668308 0.668308 0.833309 Mn\n0.500215 0.000426 0.500226 Mn\n0.671238 0.172171 0.834438 Mn\n0.835273 0.835273 0.667357 Mn\n0.000067 0.000067 0.500431 Mn\n0.829334 0.327697 0.165368 Mn\n0.000426 0.500215 0.500226 Mn\n0.327697 0.829334 0.165368 Mn\n0.164152 0.164152 0.333416 Mn\n0.331318 0.331318 0.167782 Mn\n0.833200 0.833200 0.044938 Mn\n0.349966 0.349966 0.911684 O\n0.496884 0.496884 0.758736 O\n0.353160 0.814635 0.909076 O\n0.814635 0.353160 0.909076 O\n0.531117 0.981169 0.750985 O\n0.677547 0.677547 0.575817 O\n0.981169 0.531117 0.750985 O\n0.838855 0.838855 0.906459 O\n0.690493 0.140305 0.581928 O\n0.825775 0.825775 0.425336 O\n0.989976 0.989975 0.756797 O\n0.140305 0.690493 0.581928 O\n0.860034 0.309483 0.418091 O\n0.009066 0.009066 0.243083 O\n0.309483 0.860034 0.418091 O\n0.174455 0.174455 0.574748 O\n0.158749 0.158749 0.091818 O\n0.015954 0.467968 0.248456 O\n0.322631 0.322631 0.423800 O\n0.467968 0.015954 0.248456 O\n0.190896 0.647150 0.091773 O\n0.505028 0.505028 0.241135 O\n0.647150 0.190896 0.091773 O\n0.648606 0.648606 0.089089 O\n",
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"elements": [
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"density_atomic": 0.08799303138531682,
"volume": 477.31052492195914,
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"formula_full": "Mg6 Mn12 O24",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -335.57188723,
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"updated_at": "2021-11-28T01:38:25.753000Z",
"spacegroup": 8
},
{
"id": "mp-1189635",
"created_at": "2022-09-04T14:48:06.183850Z",
"structure_string": "Zn3 Sn3 Se9 N1 O4\n1.0\n7.636847 0.000000 0.000000\n-0.778007 7.805969 0.000000\n-3.259793 -3.078324 9.199136\nZn Sn Se N O\n3 3 9 1 4\ndirect\n0.289307 0.766752 0.310603 Zn\n0.901516 0.814449 0.945224 Zn\n0.119557 0.283628 0.598036 Zn\n0.601724 0.516826 0.545672 Sn\n0.320535 0.202371 0.085120 Sn\n0.724634 0.577025 0.200234 Sn\n0.978268 0.829845 0.207368 Se\n0.414149 0.176862 0.414061 Se\n0.712730 0.507953 0.809909 Se\n0.240149 0.847609 0.942438 Se\n0.918072 0.594618 0.489407 Se\n0.394121 0.748881 0.549727 Se\n0.667473 0.241360 0.053765 Se\n0.992594 0.287595 0.828832 Se\n0.472332 0.804082 0.160216 Se\n0.867978 0.044403 0.912971 N\n0.303662 0.167878 0.541656 O\n0.925478 0.134875 0.659553 O\n0.971990 0.379189 0.450627 O\n0.177860 0.417860 0.812200 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "N-O-Se-Sn-Zn",
"density": 4.060601257244171,
"density_atomic": 0.036470527433206786,
"volume": 548.3880110214637,
"volume_molar": 16.512348967338433,
"formula_full": "Zn3 Sn3 Se9 N1 O4",
"formula_reduced": "Zn3Sn3Se9NO4",
"formula_anonymous": "AB3C3D4E9",
"energy": -85.60321422,
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"updated_at": "2021-11-28T01:38:28.877000Z",
"spacegroup": 1
},
{
"id": "mp-1234397",
"created_at": "2022-09-04T14:48:06.162345Z",
"structure_string": "Mg1 Ti1 Mn5 P6 O24\n1.0\n9.149412 0.118734 -0.117785\n4.424903 -7.431411 -0.009365\n4.622832 -2.406034 -7.168185\nMg Ti Mn P O\n1 1 5 6 24\ndirect\n0.365365 0.890900 0.881536 Mg\n0.529970 0.159937 0.154974 Ti\n0.964914 0.011374 0.980484 Mn\n0.112024 0.636322 0.655546 Mn\n0.505760 0.486957 0.498529 Mn\n0.738773 0.728951 0.738049 Mn\n0.934914 0.349542 0.367935 Mn\n0.229131 0.258798 0.553492 P\n0.242292 0.963674 0.260059 P\n0.236018 0.544041 0.976219 P\n0.728570 0.454639 0.054338 P\n0.728339 0.052273 0.752345 P\n0.734900 0.760972 0.437455 P\n0.075017 0.098482 0.366168 O\n0.067819 0.478347 0.109116 O\n0.063457 0.350366 0.502814 O\n0.195831 0.098629 0.746328 O\n0.401586 0.170139 0.398275 O\n0.284500 0.397864 0.559549 O\n0.207132 0.962788 0.110821 O\n0.293748 0.766262 0.402801 O\n0.571830 0.630412 0.989266 O\n0.298729 0.543812 0.776073 O\n0.735446 0.267901 0.062992 O\n0.564364 0.004949 0.798638 O\n0.409654 0.033676 0.167712 O\n0.193010 0.743250 0.972355 O\n0.712981 0.439859 0.239304 O\n0.399450 0.402404 0.042700 O\n0.730405 0.241896 0.585786 O\n0.729972 0.079032 0.913114 O\n0.736868 0.587112 0.427083 O\n0.569754 0.804503 0.619877 O\n0.733645 0.924091 0.252946 O\n0.895200 0.726423 0.482239 O\n0.897743 0.507095 0.878185 O\n0.895167 0.879824 0.706769 O\n",
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"elements": [
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],
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"density_atomic": 0.0757965211209522,
"volume": 488.14905292232737,
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"formula_full": "Mg1 Ti1 Mn5 P6 O24",
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"energy": -303.36977603,
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"spacegroup": 1
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{
"id": "mp-771658",
"created_at": "2022-09-04T14:48:06.164943Z",
"structure_string": "Li4 Ni2 H24 S4 O28\n1.0\n11.840401 0.000000 0.000000\n0.000000 5.850366 0.000000\n0.000000 1.658817 8.439528\nLi Ni H S O\n4 2 24 4 28\ndirect\n0.378526 0.654420 0.164094 Li\n0.878526 0.345580 0.335906 Li\n0.121474 0.654420 0.664094 Li\n0.621474 0.345580 0.835906 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.805551 0.029157 0.139866 H\n0.848435 0.651872 0.032760 H\n0.060062 0.348806 0.106740 H\n0.394166 0.075090 0.228131 H\n0.629665 0.088554 0.245465 H\n0.087128 0.676476 0.212973 H\n0.587128 0.323524 0.287027 H\n0.129665 0.911446 0.254535 H\n0.894166 0.924910 0.271869 H\n0.560062 0.651194 0.393260 H\n0.348435 0.348128 0.467240 H\n0.305551 0.970843 0.360134 H\n0.694449 0.029157 0.639866 H\n0.651565 0.651872 0.532760 H\n0.439938 0.348806 0.606740 H\n0.105834 0.075090 0.728131 H\n0.870335 0.088554 0.745465 H\n0.412872 0.676476 0.712973 H\n0.912872 0.323524 0.787027 H\n0.370335 0.911446 0.754535 H\n0.605834 0.924910 0.771869 H\n0.939938 0.651194 0.893260 H\n0.151565 0.348128 0.967240 H\n0.194449 0.970843 0.860134 H\n0.632742 0.719077 0.077299 S\n0.132742 0.280923 0.422701 S\n0.867258 0.719077 0.577299 S\n0.367258 0.280923 0.922701 S\n0.408213 0.302634 0.082780 O\n0.927968 0.691030 0.998442 O\n0.880992 0.059634 0.181919 O\n0.731622 0.563938 0.122018 O\n0.662413 0.967612 0.078884 O\n0.115042 0.832137 0.164485 O\n0.540893 0.641282 0.196309 O\n0.040893 0.358718 0.303691 O\n0.615042 0.167863 0.335515 O\n0.162413 0.032388 0.421116 O\n0.231622 0.436062 0.377982 O\n0.380992 0.940366 0.318081 O\n0.427968 0.308970 0.501558 O\n0.908213 0.697366 0.417220 O\n0.091787 0.302634 0.582780 O\n0.572032 0.691030 0.498442 O\n0.619008 0.059634 0.681919 O\n0.768378 0.563938 0.622018 O\n0.837587 0.967612 0.578884 O\n0.384958 0.832137 0.664485 O\n0.959107 0.641282 0.696309 O\n0.459107 0.358718 0.803691 O\n0.884958 0.167863 0.835515 O\n0.337587 0.032388 0.921116 O\n0.268378 0.436062 0.877982 O\n0.119008 0.940366 0.818081 O\n0.072032 0.308970 0.001558 O\n0.591787 0.697366 0.917220 O\n",
"nsites": 62,
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"formula_full": "Li4 Ni2 H24 S4 O28",
"formula_reduced": "Li2NiH12(SO7)2",
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"spacegroup": 14
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{
"id": "mp-758859",
"created_at": "2022-09-04T14:48:06.172596Z",
"structure_string": "Co4 O4 F4\n1.0\n4.480373 0.000000 0.000000\n0.000000 4.480373 0.000000\n0.000000 0.000000 6.085983\nCo O F\n4 4 4\ndirect\n0.471936 0.471936 0.000000 Co\n0.528064 0.528064 0.500000 Co\n0.028064 0.971936 0.250000 Co\n0.971936 0.028064 0.750000 Co\n0.680043 0.319957 0.750000 O\n0.819957 0.819957 0.500000 O\n0.180043 0.180043 0.000000 O\n0.319957 0.680043 0.250000 O\n0.721670 0.278330 0.250000 F\n0.778330 0.778330 0.000000 F\n0.221670 0.221670 0.500000 F\n0.278330 0.721670 0.750000 F\n",
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"formula_full": "Co4 O4 F4",
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{
"id": "mp-1245911",
"created_at": "2022-09-04T14:48:06.230225Z",
"structure_string": "Sr8 Ca4 N8\n1.0\n7.027855 0.900953 0.000000\n12.140329 5.806569 0.000000\n0.000000 0.000000 18.678414\nSr Ca N\n8 4 8\ndirect\n0.000000 0.528409 0.858245 Sr\n0.000000 0.471591 0.141755 Sr\n0.000000 0.971591 0.358245 Sr\n0.000000 0.028409 0.641755 Sr\n0.000000 0.142578 0.983756 Sr\n0.000000 0.857422 0.016244 Sr\n0.000000 0.357422 0.483756 Sr\n0.000000 0.642578 0.516244 Sr\n0.000000 0.305089 0.658409 Ca\n0.000000 0.694911 0.341591 Ca\n0.000000 0.194911 0.158409 Ca\n0.000000 0.805089 0.841591 Ca\n0.000000 0.454920 0.607671 N\n0.000000 0.545080 0.392329 N\n0.000000 0.045080 0.107671 N\n0.000000 0.954920 0.892329 N\n0.000000 0.189443 0.575862 N\n0.000000 0.810557 0.424138 N\n0.000000 0.310557 0.075862 N\n0.000000 0.689443 0.924138 N\n",
"nsites": 20,
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"formula_full": "Sr8 Ca4 N8",
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