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{
"id": "mp-1234041",
"created_at": "2022-09-04T14:44:07.265028Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n8.939884 -0.105549 -0.000727\n-0.113533 10.416386 2.035814\n-0.000557 -0.000462 4.067036\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.251785 0.726327 0.134654 Ba\n0.739903 0.031297 0.982682 Ba\n0.257371 0.992724 0.500930 Mg\n0.041525 0.273763 0.360891 Nb\n0.242828 0.460191 0.767781 Nb\n0.448856 0.281059 0.357736 Nb\n0.570143 0.731984 0.631573 Nb\n0.762350 0.540468 0.227639 Nb\n0.928115 0.734864 0.630641 Nb\n0.746991 0.599595 0.698029 N\n0.909098 0.419371 0.288173 N\n0.094169 0.866179 0.565541 O\n0.087081 0.299402 0.848066 O\n0.095374 0.593984 0.701053 O\n0.247830 0.439582 0.278066 O\n0.249289 0.174695 0.410422 O\n0.402072 0.596567 0.699430 O\n0.408770 0.309837 0.843074 O\n0.417772 0.870643 0.561468 O\n0.569547 0.143333 0.426816 O\n0.574369 0.729353 0.133065 O\n0.586959 0.425492 0.285245 O\n0.755263 0.859080 0.568487 O\n0.922629 0.723612 0.136408 O\n0.914604 0.134620 0.430496 O\n",
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"formula_full": "Ba2 Mg1 Nb6 N2 O14",
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{
"id": "mp-1519944",
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"structure_string": "Ba1 Ca1 Ce1 Fe1 O6\n1.0\n0.000000 -4.168545 -4.168545\n4.168545 0.000000 -4.168545\n4.168545 -4.168545 0.000000\nBa Ca Ce Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.737166 0.262834 0.262834 O\n0.262834 0.737166 0.737166 O\n0.737166 0.262834 0.737166 O\n0.262834 0.737166 0.262834 O\n0.737166 0.737166 0.262834 O\n0.262834 0.262834 0.737166 O\n",
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],
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"density": 5.379896433863745,
"density_atomic": 0.06902660632838449,
"volume": 144.87167386480496,
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"formula_full": "Ba1 Ca1 Ce1 Fe1 O6",
"formula_reduced": "BaCaCeFeO6",
"formula_anonymous": "ABCDE6",
"energy": -75.83362955,
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"updated_at": "2021-11-28T01:36:30.540000Z",
"spacegroup": 216
},
{
"id": "mp-1213602",
"created_at": "2022-09-04T14:44:07.420424Z",
"structure_string": "Gd4 Sb4 O16\n1.0\n5.367608 -0.457123 -0.013501\n-0.196711 7.400171 0.930534\n-0.227424 -0.410708 8.135503\nGd Sb O\n4 4 16\ndirect\n0.232619 0.133094 0.636877 Gd\n0.767392 0.866885 0.363100 Gd\n0.233709 0.169347 0.105728 Gd\n0.766277 0.830633 0.894294 Gd\n0.218578 0.629628 0.217193 Sb\n0.781435 0.370347 0.782791 Sb\n0.758330 0.330412 0.333887 Sb\n0.241696 0.669623 0.666095 Sb\n0.087932 0.418584 0.629790 O\n0.912023 0.581449 0.370220 O\n0.626475 0.279787 0.564992 O\n0.373574 0.720194 0.435061 O\n0.975870 0.406050 0.130254 O\n0.024119 0.593923 0.869715 O\n0.427577 0.416943 0.245268 O\n0.572422 0.583051 0.754711 O\n0.043048 0.854691 0.143865 O\n0.956935 0.145336 0.856134 O\n0.572410 0.107333 0.256891 O\n0.427491 0.892657 0.743156 O\n0.484387 0.236513 0.885540 O\n0.515706 0.763497 0.114454 O\n0.018211 0.154158 0.384432 O\n0.981785 0.845866 0.615552 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.020016474325863,
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"volume": 324.54483377570875,
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"formula_full": "Gd4 Sb4 O16",
"formula_reduced": "GdSbO4",
"formula_anonymous": "ABC4",
"energy": -217.12224705999995,
"energy_per_atom": -9.046760294166665,
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"spacegroup": 2
},
{
"id": "mp-1111144",
"created_at": "2022-09-04T14:44:07.424419Z",
"structure_string": "K2 Rb1 Ga1 F6\n1.0\n0.000000 4.544144 4.544144\n4.544144 0.000000 4.544144\n4.544144 4.544144 0.000000\nK Rb Ga F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.788340 0.211660 0.211660 F\n0.211660 0.211660 0.788340 F\n0.211660 0.788340 0.788340 F\n0.211660 0.788340 0.211660 F\n0.788340 0.211660 0.788340 F\n0.788340 0.788340 0.211660 F\n",
"nsites": 10,
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"elements": [
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"Rb",
"Ga",
"F"
],
"chemical_system": "F-Ga-K-Rb",
"density": 3.073724438929552,
"density_atomic": 0.05328607703770911,
"volume": 187.6662827500563,
"volume_molar": 11.301527706267988,
"formula_full": "K2 Rb1 Ga1 F6",
"formula_reduced": "K2RbGaF6",
"formula_anonymous": "ABC2D6",
"energy": -47.79669779,
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"updated_at": "2021-11-28T01:36:25.244000Z",
"spacegroup": 225
},
{
"id": "mp-862258",
"created_at": "2022-09-04T14:44:07.429238Z",
"structure_string": "Sc2 Zn1 Pt1\n1.0\n0.000000 3.319709 3.319709\n3.319709 0.000000 3.319709\n3.319709 3.319709 0.000000\nSc Zn Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"Zn",
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],
"chemical_system": "Pt-Sc-Zn",
"density": 7.9522336275542225,
"density_atomic": 0.054667592450823706,
"volume": 73.16949257639624,
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"formula_full": "Sc2 Zn1 Pt1",
"formula_reduced": "Sc2ZnPt",
"formula_anonymous": "ABC2",
"energy": -23.33766182,
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"updated_at": "2021-11-28T01:36:29.429000Z",
"spacegroup": 225
},
{
"id": "mp-1025426",
"created_at": "2022-09-04T14:44:07.437827Z",
"structure_string": "Ce2 I6\n1.0\n2.175120 -7.558138 0.000000\n2.175120 7.558138 0.000000\n0.000000 0.000000 10.179559\nCe I\n2 6\ndirect\n0.257167 0.742833 0.250000 Ce\n0.742833 0.257167 0.750000 Ce\n0.651719 0.348281 0.067046 I\n0.348281 0.651719 0.932954 I\n0.348281 0.651719 0.567046 I\n0.651719 0.348281 0.432954 I\n0.908898 0.091102 0.250000 I\n0.091102 0.908898 0.750000 I\n",
"nsites": 8,
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],
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"density": 5.167941567106384,
"density_atomic": 0.023901931012171338,
"volume": 334.70099114277593,
"volume_molar": 25.195206014666372,
"formula_full": "Ce2 I6",
"formula_reduced": "CeI3",
"formula_anonymous": "AB3",
"energy": -34.47361025,
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"updated_at": "2021-11-28T01:36:33.415000Z",
"spacegroup": 63
},
{
"id": "mp-1056702",
"created_at": "2022-09-04T14:44:07.550735Z",
"structure_string": "Mg1\n1.0\n0.000000 2.252800 2.252800\n2.252800 0.000000 2.252800\n2.252800 2.252800 0.000000\nMg\n1\ndirect\n0.000000 0.000000 0.000000 Mg\n",
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"formula_full": "Mg1",
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"updated_at": "2021-11-28T01:36:33.591000Z",
"spacegroup": 225
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{
"id": "mp-773511",
"created_at": "2022-09-04T14:44:07.658695Z",
"structure_string": "Co5 Ni1 O12\n1.0\n2.443018 4.243629 0.002237\n-2.458526 4.240376 0.001119\n0.001969 0.003420 9.617988\nCo Ni O\n5 1 12\ndirect\n0.166661 0.666678 0.500000 Co\n0.666661 0.666677 0.000000 Co\n0.333339 0.333323 0.000000 Co\n0.833339 0.333322 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.999824 0.667691 0.098176 O\n0.332486 0.667691 0.901824 O\n0.167288 0.332930 0.401851 O\n0.500218 0.667070 0.401851 O\n0.499782 0.332930 0.598149 O\n0.166834 0.000000 0.598152 O\n0.832712 0.667070 0.598149 O\n0.667514 0.332309 0.098176 O\n0.332338 0.000000 0.098225 O\n0.000176 0.332309 0.901824 O\n0.667662 0.000000 0.901775 O\n0.833166 0.000000 0.401848 O\n",
"nsites": 18,
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],
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"volume": 199.98089237980395,
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"formula_full": "Co5 Ni1 O12",
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{
"id": "mp-1218664",
"created_at": "2022-09-04T14:44:07.201479Z",
"structure_string": "Sr3 Ca1 Al8 H24 C8 O44\n1.0\n5.673172 0.000000 0.000000\n0.000000 9.146146 0.000000\n0.000000 0.030155 16.158001\nSr Ca Al H C O\n3 1 8 24 8 44\ndirect\n0.500000 0.524016 0.585816 Sr\n0.000000 0.023340 0.914906 Sr\n0.000000 0.476155 0.414081 Sr\n0.500000 0.980277 0.088166 Ca\n0.748005 0.171522 0.295495 Al\n0.251922 0.327829 0.796184 Al\n0.248345 0.828195 0.704548 Al\n0.751766 0.673826 0.203186 Al\n0.751655 0.828195 0.704548 Al\n0.248234 0.673826 0.203186 Al\n0.251995 0.171522 0.295495 Al\n0.748078 0.327829 0.796184 Al\n0.500000 0.368744 0.219620 H\n0.500000 0.131512 0.719925 H\n0.000000 0.631362 0.780370 H\n0.000000 0.868733 0.280196 H\n0.000000 0.033920 0.393794 H\n0.000000 0.466339 0.894067 H\n0.500000 0.966154 0.606029 H\n0.500000 0.534342 0.105940 H\n0.000000 0.387441 0.243833 H\n0.000000 0.112823 0.744231 H\n0.500000 0.612602 0.756059 H\n0.500000 0.888231 0.254844 H\n0.500000 0.983982 0.367695 H\n0.500000 0.515901 0.867591 H\n0.000000 0.015940 0.632522 H\n0.000000 0.484202 0.132417 H\n0.637682 0.659199 0.970132 H\n0.362049 0.840986 0.470102 H\n0.137517 0.340798 0.029898 H\n0.862074 0.159001 0.529921 H\n0.862483 0.340798 0.029898 H\n0.137926 0.159001 0.529921 H\n0.362318 0.659199 0.970132 H\n0.637951 0.840986 0.470102 H\n0.500000 0.248529 0.949732 C\n0.500000 0.247914 0.448945 C\n0.000000 0.750118 0.050631 C\n0.000000 0.752086 0.550975 C\n0.000000 0.079127 0.144835 C\n0.000000 0.418355 0.646219 C\n0.500000 0.918091 0.855806 C\n0.500000 0.582185 0.353527 C\n0.500000 0.285479 0.258124 O\n0.500000 0.214278 0.758663 O\n0.000000 0.714433 0.741744 O\n0.000000 0.785652 0.241785 O\n0.000000 0.304479 0.284858 O\n0.000000 0.194664 0.785851 O\n0.500000 0.694811 0.714506 O\n0.500000 0.809395 0.211411 O\n0.799337 0.095360 0.183232 O\n0.199569 0.401781 0.684727 O\n0.300848 0.902122 0.816697 O\n0.699325 0.599316 0.314923 O\n0.699152 0.902122 0.816697 O\n0.300675 0.599316 0.314923 O\n0.200663 0.095360 0.183232 O\n0.800431 0.401781 0.684727 O\n0.500000 0.597002 0.959186 O\n0.500000 0.902906 0.459049 O\n0.000000 0.402863 0.040978 O\n0.000000 0.097047 0.540922 O\n0.700975 0.239860 0.408863 O\n0.299342 0.260122 0.909906 O\n0.200954 0.760167 0.591044 O\n0.798636 0.743572 0.090847 O\n0.799046 0.760167 0.591044 O\n0.201364 0.743572 0.090847 O\n0.299025 0.239860 0.408863 O\n0.700658 0.260122 0.909906 O\n0.500000 0.034006 0.312219 O\n0.500000 0.465807 0.812251 O\n0.000000 0.965910 0.687981 O\n0.000000 0.535099 0.187449 O\n0.000000 0.044493 0.068174 O\n0.000000 0.453819 0.569308 O\n0.500000 0.952360 0.933111 O\n0.500000 0.546065 0.430343 O\n0.500000 0.225528 0.027770 O\n0.500000 0.264390 0.527224 O\n0.000000 0.763664 0.972342 O\n0.000000 0.735545 0.472711 O\n0.000000 0.047681 0.333842 O\n0.000000 0.452007 0.834227 O\n0.500000 0.952392 0.665972 O\n0.500000 0.548491 0.165813 O\n",
"nsites": 88,
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"elements": [
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"density": 2.660028906082054,
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"volume": 838.4008523938791,
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"formula_full": "Sr3 Ca1 Al8 H24 C8 O44",
"formula_reduced": "Sr3CaAl8H24(C2O11)4",
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{
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{
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