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{
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"results": [
{
"id": "mp-1182433",
"created_at": "2022-09-04T14:40:39.663714Z",
"structure_string": "Ba4 O16\n1.0\n8.588572 0.000000 0.000000\n0.000000 4.801488 0.000000\n0.000000 0.040362 8.731385\nBa O\n4 16\ndirect\n0.363783 0.234742 0.670555 Ba\n0.863783 0.765258 0.829445 Ba\n0.636217 0.765258 0.329445 Ba\n0.136217 0.234742 0.170555 Ba\n0.490923 0.729566 0.620752 O\n0.990923 0.270434 0.879248 O\n0.509077 0.270434 0.379248 O\n0.009077 0.729566 0.120752 O\n0.706804 0.230726 0.665283 O\n0.206804 0.769274 0.834717 O\n0.293196 0.769274 0.334717 O\n0.793196 0.230726 0.165283 O\n0.794621 0.086013 0.569806 O\n0.294621 0.913987 0.930194 O\n0.205379 0.913987 0.430194 O\n0.705379 0.086013 0.069806 O\n0.048958 0.288463 0.732033 O\n0.548958 0.711537 0.767967 O\n0.951042 0.711537 0.267967 O\n0.451042 0.288463 0.232033 O\n",
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"spacegroup": 14
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{
"id": "mp-1174",
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"structure_string": "Mg1 Sc1\n1.0\n3.596731 0.000000 0.000000\n0.000000 3.596731 0.000000\n0.000000 0.000000 3.596731\nMg Sc\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sc\n",
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],
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"volume": 46.52901665776509,
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"formula_full": "Mg1 Sc1",
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},
{
"id": "mp-1182388",
"created_at": "2022-09-04T14:40:39.756645Z",
"structure_string": "Ba2 V4 P4 H16 O28\n1.0\n5.006949 0.000000 -5.024300\n0.000000 14.013462 0.000000\n-0.360124 0.000000 9.684931\nBa V P H O\n2 4 4 16 28\ndirect\n0.421618 0.713223 0.425107 Ba\n0.421618 0.286777 0.925107 Ba\n0.015227 0.555293 0.626727 V\n0.015227 0.444707 0.126727 V\n0.549315 0.999114 0.822607 V\n0.549315 0.000886 0.322607 V\n0.494212 0.508219 0.646347 P\n0.494212 0.491781 0.146347 P\n0.999647 0.963782 0.328426 P\n0.999647 0.036218 0.828426 P\n0.800941 0.708454 0.402376 H\n0.800941 0.291546 0.902376 H\n0.854719 0.812606 0.314113 H\n0.854719 0.187394 0.814113 H\n0.602882 0.696164 0.158769 H\n0.602882 0.303836 0.658769 H\n0.546324 0.700802 0.859772 H\n0.546324 0.299198 0.359772 H\n0.833878 0.649720 0.000176 H\n0.833878 0.350280 0.500176 H\n0.172547 0.600702 0.961276 H\n0.172547 0.399298 0.461276 H\n0.200406 0.854983 0.701752 H\n0.200406 0.145017 0.201752 H\n0.326312 0.915341 0.901096 H\n0.326312 0.084659 0.401096 H\n0.964083 0.681177 0.619879 O\n0.964083 0.318823 0.119879 O\n0.676298 0.553519 0.635235 O\n0.676298 0.446481 0.135235 O\n0.654613 0.550330 0.337822 O\n0.654613 0.449670 0.837822 O\n0.308547 0.575948 0.966984 O\n0.308547 0.424052 0.466984 O\n0.283087 0.577236 0.599380 O\n0.283087 0.422764 0.099380 O\n0.085688 0.431358 0.673787 O\n0.085688 0.568642 0.173787 O\n0.291367 0.007189 0.505545 O\n0.291367 0.992811 0.005545 O\n0.803456 0.979498 0.816471 O\n0.803456 0.020502 0.316471 O\n0.892835 0.968817 0.123230 O\n0.892835 0.031183 0.623230 O\n0.364566 0.887966 0.825914 O\n0.364566 0.112034 0.325914 O\n0.667673 0.742782 0.261051 O\n0.667673 0.257218 0.761051 O\n0.735425 0.711718 0.929967 O\n0.735425 0.288282 0.429967 O\n0.035043 0.856245 0.395320 O\n0.035043 0.143755 0.895320 O\n0.482690 0.105834 0.846868 O\n0.482690 0.894166 0.346868 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P-V",
"density": 2.70694355194644,
"density_atomic": 0.08254550464680871,
"volume": 654.1846249659786,
"volume_molar": 7.295540545505433,
"formula_full": "Ba2 V4 P4 H16 O28",
"formula_reduced": "BaV2P2(H4O7)2",
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"energy": -362.30363272,
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"band_gap": 2.4038,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.811000Z",
"spacegroup": 7
},
{
"id": "mp-571093",
"created_at": "2022-09-04T14:40:39.648368Z",
"structure_string": "Ba1 Al1 Si1 H1\n1.0\n2.167114 -3.753551 0.000000\n2.167114 3.753551 0.000000\n0.000000 0.000000 5.262552\nBa Al Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.999564 Ba\n0.666667 0.333333 0.534752 Al\n0.333333 0.666667 0.457693 Si\n0.666667 0.333333 0.865090 H\n",
"nsites": 4,
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"elements": [
"Ba",
"Al",
"Si",
"H"
],
"chemical_system": "Al-Ba-H-Si",
"density": 3.7511077174063314,
"density_atomic": 0.046720718891238376,
"volume": 85.61512097687623,
"volume_molar": 12.889657742679432,
"formula_full": "Ba1 Al1 Si1 H1",
"formula_reduced": "BaAlSiH",
"formula_anonymous": "ABCD",
"energy": -16.32433537,
"energy_per_atom": -4.0810838425,
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"energy_uncorrected": -16.21633537,
"band_gap": 0.7092999999999998,
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"total_magnetization": 0.0004528,
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"updated_at": "2021-11-28T01:35:05.449000Z",
"spacegroup": 156
},
{
"id": "mp-1245345",
"created_at": "2022-09-04T14:40:39.529366Z",
"structure_string": "Mn12 Cd32 N36\n1.0\n7.014177 0.000000 -0.471757\n0.000000 10.488721 0.000000\n-6.034821 0.000000 17.897482\nMn Cd N\n12 32 36\ndirect\n0.504755 0.090179 0.739438 Mn\n0.495245 0.590179 0.760562 Mn\n0.495245 0.909821 0.260562 Mn\n0.504755 0.409821 0.239438 Mn\n0.858133 0.878734 0.591535 Mn\n0.141867 0.378734 0.908465 Mn\n0.141867 0.121266 0.408465 Mn\n0.858133 0.621266 0.091535 Mn\n0.784332 0.391674 0.571632 Mn\n0.215668 0.891674 0.928368 Mn\n0.215668 0.608326 0.428368 Mn\n0.784332 0.108326 0.071632 Mn\n0.566229 0.924914 0.124759 Cd\n0.433771 0.424914 0.375241 Cd\n0.433771 0.075086 0.875241 Cd\n0.566229 0.575086 0.624759 Cd\n0.572020 0.110025 0.579017 Cd\n0.427980 0.610025 0.920983 Cd\n0.427980 0.889975 0.420983 Cd\n0.572020 0.389975 0.079017 Cd\n0.826555 0.830253 0.761029 Cd\n0.173445 0.330253 0.738971 Cd\n0.173445 0.169746 0.238971 Cd\n0.826555 0.669747 0.261029 Cd\n0.672577 0.358583 0.733448 Cd\n0.327423 0.858583 0.766552 Cd\n0.327423 0.641417 0.266552 Cd\n0.672577 0.141417 0.233448 Cd\n0.673444 0.337044 0.904945 Cd\n0.326556 0.837044 0.595055 Cd\n0.326556 0.662956 0.095055 Cd\n0.673444 0.162956 0.404945 Cd\n0.021031 0.119735 0.858661 Cd\n0.978969 0.619735 0.641339 Cd\n0.978969 0.880265 0.141339 Cd\n0.021031 0.380265 0.358661 Cd\n0.023056 0.108166 0.586203 Cd\n0.976944 0.608166 0.913797 Cd\n0.976944 0.891834 0.413797 Cd\n0.023056 0.391834 0.086203 Cd\n0.223607 0.359140 0.540673 Cd\n0.776393 0.859140 0.959327 Cd\n0.776393 0.640860 0.459327 Cd\n0.223607 0.140860 0.040673 Cd\n0.590611 0.330131 0.601625 N\n0.409389 0.830131 0.898375 N\n0.409389 0.669869 0.398375 N\n0.590611 0.169869 0.101625 N\n0.477600 0.230024 0.786687 N\n0.522400 0.730024 0.713313 N\n0.522400 0.769976 0.213313 N\n0.477600 0.269976 0.286687 N\n0.720863 0.074054 0.978720 N\n0.279137 0.574054 0.521280 N\n0.279137 0.925946 0.021280 N\n0.720863 0.425946 0.478720 N\n0.596396 0.884690 0.556742 N\n0.403604 0.384690 0.943258 N\n0.403604 0.115310 0.443258 N\n0.596396 0.615310 0.056742 N\n0.739215 0.034839 0.773760 N\n0.260785 0.534839 0.726240 N\n0.260785 0.965161 0.226240 N\n0.739215 0.465161 0.273760 N\n0.029497 0.321769 0.612544 N\n0.970503 0.821769 0.887456 N\n0.970503 0.678231 0.387456 N\n0.029497 0.178231 0.112544 N\n0.001809 0.323924 0.814188 N\n0.998191 0.823924 0.685812 N\n0.998191 0.676076 0.185812 N\n0.001809 0.176076 0.314188 N\n0.025897 0.182605 0.467794 N\n0.974103 0.682605 0.032206 N\n0.974103 0.817395 0.532206 N\n0.025897 0.317395 0.967794 N\n0.359959 0.051842 0.646075 N\n0.640041 0.551842 0.853925 N\n0.640041 0.948158 0.353925 N\n0.359959 0.448158 0.146075 N\n",
"nsites": 80,
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"elements": [
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"Cd",
"N"
],
"chemical_system": "Cd-Mn-N",
"density": 6.143087204663425,
"density_atomic": 0.06216720469794123,
"volume": 1286.8521335116316,
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"formula_full": "Mn12 Cd32 N36",
"formula_reduced": "Mn3Cd8N9",
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"energy": -421.4929995,
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"spacegroup": 14
},
{
"id": "mp-1097187",
"created_at": "2022-09-04T14:40:39.606950Z",
"structure_string": "Li2 Mg1 Zn1\n1.0\n-5.650745 5.804599 7.990925\n5.650745 -5.804599 7.990925\n5.650745 5.804599 -7.990925\nLi Mg Zn\n2 1 1\ndirect\n0.261001 0.000000 0.261001 Li\n0.738999 0.000000 0.738999 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
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"Mg",
"Zn"
],
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"density_atomic": 0.0038152676781840543,
"volume": 1048.4192296315819,
"volume_molar": 157.8432044083037,
"formula_full": "Li2 Mg1 Zn1",
"formula_reduced": "Li2MgZn",
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"energy": -2.7524977,
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{
"id": "mp-849513",
"created_at": "2022-09-04T14:40:39.648015Z",
"structure_string": "Fe4 Sb2 P6 O24\n1.0\n7.712082 -4.345020 0.000000\n7.712082 4.345020 0.000000\n5.264080 0.000000 7.116521\nFe Sb P O\n4 2 6 24\ndirect\n0.850845 0.850845 0.850845 Fe\n0.649155 0.649155 0.649155 Fe\n0.350845 0.350845 0.350845 Fe\n0.149155 0.149155 0.149155 Fe\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.540739 0.959261 0.250000 P\n0.250000 0.540739 0.959261 P\n0.959261 0.250000 0.540739 P\n0.040739 0.750000 0.459261 P\n0.750000 0.459261 0.040739 P\n0.459261 0.040739 0.750000 P\n0.492938 0.883773 0.697278 O\n0.883773 0.697278 0.492938 O\n0.733224 0.940006 0.082923 O\n0.697278 0.492938 0.883773 O\n0.383773 0.992938 0.197278 O\n0.559994 0.766776 0.417077 O\n0.082923 0.733224 0.940006 O\n0.417077 0.559994 0.766776 O\n0.007062 0.802722 0.616227 O\n0.766776 0.417077 0.559994 O\n0.059994 0.917077 0.266776 O\n0.802722 0.616227 0.007062 O\n0.197278 0.383773 0.992938 O\n0.940006 0.082923 0.733224 O\n0.233224 0.582923 0.440006 O\n0.992938 0.197278 0.383773 O\n0.582923 0.440006 0.233224 O\n0.917077 0.266776 0.059994 O\n0.440006 0.233224 0.582923 O\n0.616227 0.007062 0.802722 O\n0.302722 0.507062 0.116227 O\n0.266776 0.059994 0.917077 O\n0.116227 0.302722 0.507062 O\n0.507062 0.116227 0.302722 O\n",
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"formula_full": "Fe4 Sb2 P6 O24",
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"spacegroup": 167
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{
"id": "mp-1224610",
"created_at": "2022-09-04T14:40:40.147635Z",
"structure_string": "Ho12 Ge5 S28\n1.0\n9.818766 0.000000 0.000000\n-4.907119 10.254126 0.000000\n-4.907061 -3.788302 9.542301\nHo Ge S\n12 5 28\ndirect\n0.064017 0.932228 0.297503 Ho\n0.592435 0.466261 0.813394 Ho\n0.924762 0.702266 0.576429 Ho\n0.413319 0.182060 0.050214 Ho\n0.401511 0.748782 0.529798 Ho\n0.869940 0.233844 0.996886 Ho\n0.916228 0.038316 0.694154 Ho\n0.430840 0.570306 0.202498 Ho\n0.086484 0.317680 0.453607 Ho\n0.586005 0.805951 0.929083 Ho\n0.635368 0.270762 0.499169 Ho\n0.103612 0.757819 0.978910 Ho\n0.412119 0.083709 0.747032 Ge\n0.918676 0.579811 0.251245 Ge\n0.667652 0.001390 0.334133 Ge\n0.169298 0.501531 0.836039 Ge\n0.230796 0.232005 0.231643 Ge\n0.648135 0.245780 0.749434 S\n0.166633 0.733720 0.261347 S\n0.304155 0.212877 0.781973 S\n0.803361 0.698994 0.296252 S\n0.532197 0.045829 0.946239 S\n0.028823 0.545502 0.452247 S\n0.586314 0.008644 0.488749 S\n0.088842 0.507673 0.992769 S\n0.942744 0.039682 0.456660 S\n0.443219 0.539738 0.962729 S\n0.718405 0.203093 0.298972 S\n0.218632 0.699728 0.797721 S\n0.225107 0.891288 0.557883 S\n0.724544 0.390650 0.057856 S\n0.977666 0.302494 0.652160 S\n0.476182 0.817921 0.135456 S\n0.314938 0.224037 0.460816 S\n0.833997 0.735307 0.001583 S\n0.083080 0.915397 0.818720 S\n0.533274 0.389583 0.296568 S\n0.688679 0.950146 0.782165 S\n0.177513 0.417349 0.270601 S\n0.645918 0.743636 0.482421 S\n0.151667 0.240132 0.994583 S\n0.915435 0.072826 0.160892 S\n0.401708 0.564418 0.662203 S\n0.283904 0.037505 0.195284 S\n0.792865 0.532329 0.694980 S\n",
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"formula_full": "Ho12 Ge5 S28",
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{
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