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{
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{
"id": "mp-1112654",
"created_at": "2022-09-04T14:45:54.049835Z",
"structure_string": "Cs3 Al1 I6\n1.0\n0.000000 6.396422 6.396422\n6.396422 0.000000 6.396422\n6.396422 6.396422 0.000000\nCs Al I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Al\n0.782636 0.217364 0.217364 I\n0.217364 0.217364 0.782636 I\n0.217364 0.782636 0.782636 I\n0.217364 0.782636 0.217364 I\n0.782636 0.217364 0.782636 I\n0.782636 0.782636 0.217364 I\n",
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"spacegroup": 225
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{
"id": "mp-1147532",
"created_at": "2022-09-04T14:48:30.977769Z",
"structure_string": "Cu1 Br2\n1.0\n-2.413633 2.413633 7.836689\n2.413633 -2.413633 7.836689\n2.413633 2.413633 -7.836689\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n",
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"spacegroup": 139
},
{
"id": "mp-1202741",
"created_at": "2022-09-04T14:47:20.599272Z",
"structure_string": "Cs12 Hg4 Br20\n1.0\n9.625381 0.000000 0.000000\n0.000000 11.420126 0.000000\n0.000000 0.000000 14.539412\nCs Hg Br\n12 4 20\ndirect\n0.916891 0.250000 0.050291 Cs\n0.416891 0.250000 0.449709 Cs\n0.083109 0.750000 0.949709 Cs\n0.583109 0.750000 0.550291 Cs\n0.916793 0.021751 0.330784 Cs\n0.416793 0.478249 0.169216 Cs\n0.083207 0.521751 0.669216 Cs\n0.583207 0.978249 0.830784 Cs\n0.083207 0.978249 0.669216 Cs\n0.583207 0.521751 0.830784 Cs\n0.916793 0.478249 0.330784 Cs\n0.416793 0.021751 0.169216 Cs\n0.804866 0.250000 0.613055 Hg\n0.304866 0.250000 0.886945 Hg\n0.195134 0.750000 0.386945 Hg\n0.695134 0.750000 0.113055 Hg\n0.668909 0.250000 0.261294 Br\n0.168909 0.250000 0.238706 Br\n0.331091 0.750000 0.738706 Br\n0.831091 0.750000 0.761294 Br\n0.684577 0.050851 0.565440 Br\n0.184577 0.449149 0.934560 Br\n0.315423 0.550851 0.434560 Br\n0.815423 0.949149 0.065440 Br\n0.315423 0.949149 0.434560 Br\n0.815423 0.550851 0.065440 Br\n0.684577 0.449149 0.565440 Br\n0.184577 0.050851 0.934560 Br\n0.540425 0.250000 0.989466 Br\n0.040425 0.250000 0.510534 Br\n0.459575 0.750000 0.010534 Br\n0.959575 0.750000 0.489466 Br\n0.874580 0.250000 0.789482 Br\n0.374580 0.250000 0.710518 Br\n0.125420 0.750000 0.210518 Br\n0.625420 0.750000 0.289482 Br\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Br-Cs-Hg",
"density": 4.151102089573812,
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"volume": 1598.2167131522824,
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"formula_full": "Cs12 Hg4 Br20",
"formula_reduced": "Cs3HgBr5",
"formula_anonymous": "AB3C5",
"energy": -105.02793684,
"energy_per_atom": -2.9174426899999997,
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"updated_at": "2021-11-28T01:38:07.166000Z",
"spacegroup": 62
},
{
"id": "mp-1022509",
"created_at": "2022-09-04T14:46:19.359036Z",
"structure_string": "Mg12 Zr2 Ni2\n1.0\n4.879187 0.000000 0.000000\n0.000000 5.884911 0.000000\n0.000000 0.000000 11.372764\nMg Zr Ni\n12 2 2\ndirect\n0.500000 0.745998 0.931170 Mg\n0.500000 0.254002 0.931170 Mg\n0.000000 0.247348 0.582364 Mg\n0.000000 0.752652 0.582364 Mg\n0.000000 0.500000 0.834166 Mg\n0.000000 0.000000 0.804663 Mg\n0.500000 0.245998 0.431170 Mg\n0.500000 0.754002 0.431170 Mg\n0.000000 0.747348 0.082364 Mg\n0.000000 0.252652 0.082364 Mg\n0.000000 0.000000 0.334166 Mg\n0.000000 0.500000 0.304663 Mg\n0.500000 0.500000 0.682914 Zr\n0.500000 0.000000 0.182914 Zr\n0.500000 0.000000 0.651186 Ni\n0.500000 0.500000 0.151186 Ni\n",
"nsites": 16,
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"elements": [
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"Zr",
"Ni"
],
"chemical_system": "Mg-Ni-Zr",
"density": 3.007783959773392,
"density_atomic": 0.04899667320878592,
"volume": 326.5527831210168,
"volume_molar": 12.290917659528219,
"formula_full": "Mg12 Zr2 Ni2",
"formula_reduced": "Mg6ZrNi",
"formula_anonymous": "ABC6",
"energy": -46.67318048,
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"updated_at": "2021-11-28T01:37:21.396000Z",
"spacegroup": 38
},
{
"id": "mp-1097702",
"created_at": "2022-09-04T14:39:58.671270Z",
"structure_string": "Be2 Pd1 Ru1\n1.0\n-4.244556 4.705792 6.626624\n4.244556 -4.705792 6.626624\n4.244556 4.705792 -6.626624\nBe Pd Ru\n2 1 1\ndirect\n0.000000 0.249992 0.249992 Be\n0.000000 0.750008 0.750008 Be\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Be-Pd-Ru",
"density": 0.7073038001601971,
"density_atomic": 0.007555142777724976,
"volume": 529.4406893001816,
"volume_molar": 79.70915887592798,
"formula_full": "Be2 Pd1 Ru1",
"formula_reduced": "Be2PdRu",
"formula_anonymous": "ABC2",
"energy": -11.66823521,
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"updated_at": "2021-11-28T01:34:41.201000Z",
"spacegroup": 71
},
{
"id": "mp-601275",
"created_at": "2022-09-04T14:44:58.378528Z",
"structure_string": "K12 Al4 H24\n1.0\n3.238512 0.000000 0.000000\n0.000000 13.085759 0.000000\n0.000000 0.000000 15.211531\nK Al H\n12 4 24\ndirect\n0.500000 0.471023 0.719732 K\n0.500000 0.746235 0.117226 K\n0.500000 0.253765 0.882774 K\n0.500000 0.700428 0.851903 K\n0.500000 0.299572 0.148097 K\n0.000000 0.028977 0.219732 K\n0.000000 0.799572 0.351903 K\n0.000000 0.200428 0.648097 K\n0.500000 0.528977 0.280268 K\n0.000000 0.246235 0.382774 K\n0.000000 0.753765 0.617226 K\n0.000000 0.971023 0.780268 K\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.094236 0.072408 H\n0.000000 0.333306 0.775198 H\n0.000000 0.058548 0.946080 H\n0.000000 0.666694 0.224802 H\n0.000000 0.381012 0.254696 H\n0.000000 0.627436 0.991424 H\n0.000000 0.005837 0.426611 H\n0.500000 0.505837 0.073389 H\n0.500000 0.166694 0.275198 H\n0.000000 0.594236 0.427592 H\n0.500000 0.833306 0.724802 H\n0.500000 0.494163 0.926611 H\n0.500000 0.127436 0.508576 H\n0.500000 0.558548 0.553920 H\n0.000000 0.994163 0.573389 H\n0.500000 0.118988 0.754696 H\n0.500000 0.872564 0.491424 H\n0.000000 0.372564 0.008576 H\n0.000000 0.941452 0.053920 H\n0.500000 0.441452 0.446080 H\n0.000000 0.405764 0.572408 H\n0.500000 0.881012 0.245304 H\n0.000000 0.618988 0.745304 H\n0.500000 0.905764 0.927592 H\n",
"nsites": 40,
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"elements": [
"K",
"Al",
"H"
],
"chemical_system": "Al-H-K",
"density": 1.5488889598925504,
"density_atomic": 0.06205012149867494,
"volume": 644.6401559560876,
"volume_molar": 9.70528439678978,
"formula_full": "K12 Al4 H24",
"formula_reduced": "K3AlH6",
"formula_anonymous": "AB3C6",
"energy": -116.67873933,
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"spacegroup": 58
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{
"id": "mp-567720",
"created_at": "2022-09-04T14:44:17.076762Z",
"structure_string": "Cu4 Hg4 Se4 Br4\n1.0\n4.327989 0.000000 0.000000\n0.000000 9.823335 0.000000\n0.000000 0.000000 10.307399\nCu Hg Se Br\n4 4 4 4\ndirect\n0.000000 0.217596 0.098979 Cu\n0.000000 0.217596 0.401021 Cu\n0.000000 0.782404 0.598979 Cu\n0.000000 0.782404 0.901021 Cu\n0.500000 0.790088 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.209912 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.759417 0.497692 Se\n0.500000 0.240583 0.502308 Se\n0.500000 0.759417 0.002308 Se\n0.500000 0.240583 0.997692 Se\n0.000000 0.977717 0.750000 Br\n0.000000 0.022283 0.250000 Br\n0.000000 0.567024 0.750000 Br\n0.000000 0.432976 0.250000 Br\n",
"nsites": 16,
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"elements": [
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"Se",
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],
"chemical_system": "Br-Cu-Hg-Se",
"density": 6.411435316366559,
"density_atomic": 0.03651117348665488,
"volume": 438.2220145799512,
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"formula_full": "Cu4 Hg4 Se4 Br4",
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"formula_anonymous": "ABCD",
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"spacegroup": 51
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{
"id": "mp-1096937",
"created_at": "2022-09-04T14:42:08.796945Z",
"structure_string": "Cu1 I1\n1.0\n0.000000 2.862089 2.862089\n2.862089 0.000000 2.862089\n2.862089 2.862089 0.000000\nCu I\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 I\n",
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"volume": 46.889910009516825,
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{
"id": "mp-1187401",
"created_at": "2022-09-04T14:41:07.067178Z",
"structure_string": "Th1 Ag1 Hg2\n1.0\n0.000000 3.642725 3.642725\n3.642725 0.000000 3.642725\n3.642725 3.642725 0.000000\nTh Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"volume": 96.67388117611965,
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"formula_full": "Th1 Ag1 Hg2",
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"formula_anonymous": "ABC2",
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{
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"created_at": "2022-09-04T14:40:54.902929Z",
"structure_string": "Mg18 Pd6\n1.0\n4.021080 -6.964714 0.000000\n4.021080 6.964714 0.000000\n0.000000 0.000000 8.410765\nMg Pd\n18 6\ndirect\n0.000000 0.000000 0.496620 Mg\n0.000000 0.000000 0.996620 Mg\n0.666667 0.333333 0.115581 Mg\n0.333333 0.666667 0.615581 Mg\n0.666667 0.333333 0.615581 Mg\n0.333333 0.666667 0.115581 Mg\n0.376333 0.000000 0.395096 Mg\n0.376333 0.376333 0.895096 Mg\n0.000000 0.623667 0.895096 Mg\n0.000000 0.376333 0.395096 Mg\n0.623667 0.623667 0.395096 Mg\n0.623667 0.000000 0.895096 Mg\n0.718781 0.000000 0.238860 Mg\n0.718781 0.718781 0.738860 Mg\n0.000000 0.281219 0.738860 Mg\n0.000000 0.718781 0.238860 Mg\n0.281219 0.281219 0.238860 Mg\n0.281219 0.000000 0.738860 Mg\n0.672383 0.000000 0.567484 Pd\n0.672383 0.672383 0.067484 Pd\n0.000000 0.327617 0.067484 Pd\n0.000000 0.672383 0.567484 Pd\n0.327617 0.327617 0.567484 Pd\n0.327617 0.000000 0.067484 Pd\n",
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{
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"created_at": "2022-09-04T14:40:25.280109Z",
"structure_string": "K5 Sb4\n1.0\n6.555164 0.000000 0.000000\n-0.742741 6.846831 0.000000\n-0.006389 -0.228245 8.473393\nK Sb\n5 4\ndirect\n0.735404 0.292302 0.977258 K\n0.709071 0.977771 0.359212 K\n0.000000 0.500000 0.500000 K\n0.290929 0.022229 0.640788 K\n0.264596 0.707698 0.022742 K\n0.516752 0.475574 0.333849 Sb\n0.779563 0.821194 0.786098 Sb\n0.220437 0.178806 0.213902 Sb\n0.483248 0.524426 0.666151 Sb\n",
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{
"id": "mp-567643",
"created_at": "2022-09-04T14:45:37.874030Z",
"structure_string": "Ba12 Na15 Li8 N6\n1.0\n11.559400 -6.191756 0.000000\n11.559400 6.191756 0.000000\n8.242805 0.000000 10.198712\nBa Na Li N\n12 15 8 6\ndirect\n0.677826 0.019828 0.019828 Ba\n0.273520 0.638611 0.273520 Ba\n0.638611 0.273520 0.273520 Ba\n0.980172 0.980172 0.322174 Ba\n0.019828 0.677826 0.019828 Ba\n0.273520 0.273520 0.638611 Ba\n0.726480 0.726480 0.361389 Ba\n0.726480 0.361389 0.726480 Ba\n0.980172 0.322174 0.980172 Ba\n0.019828 0.019828 0.677826 Ba\n0.322174 0.980172 0.980172 Ba\n0.361389 0.726480 0.726480 Ba\n0.646420 0.144757 0.646420 Na\n0.915227 0.602434 0.602434 Na\n0.397566 0.084773 0.397566 Na\n0.144757 0.646420 0.646420 Na\n0.397566 0.397566 0.084773 Na\n0.797992 0.797992 0.797992 Na\n0.646420 0.646420 0.144757 Na\n0.500000 0.500000 0.500000 Na\n0.602434 0.602434 0.915227 Na\n0.353580 0.353580 0.855243 Na\n0.602434 0.915227 0.602434 Na\n0.084773 0.397566 0.397566 Na\n0.353580 0.855243 0.353580 Na\n0.855243 0.353580 0.353580 Na\n0.202008 0.202008 0.202008 Na\n0.961522 0.961522 0.961522 Li\n0.038478 0.038478 0.038478 Li\n0.000000 0.202928 0.797072 Li\n0.797072 0.000000 0.202928 Li\n0.202928 0.000000 0.797072 Li\n0.202928 0.797072 0.000000 Li\n0.797072 0.202928 0.000000 Li\n0.000000 0.797072 0.202928 Li\n0.145594 0.855294 0.145594 N\n0.854406 0.144706 0.854406 N\n0.145594 0.145594 0.855294 N\n0.144706 0.854406 0.854406 N\n0.854406 0.854406 0.144706 N\n0.855294 0.145594 0.145594 N\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Li",
"N"
],
"chemical_system": "Ba-Li-N-Na",
"density": 2.425385880133885,
"density_atomic": 0.028084028633199868,
"volume": 1459.9045078429867,
"volume_molar": 21.443293761924362,
"formula_full": "Ba12 Na15 Li8 N6",
"formula_reduced": "Ba12Na15Li8N6",
"formula_anonymous": "A6B8C12D15",
"energy": -119.57636931,
"energy_per_atom": -2.9164968124390245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.41036931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1502385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.095000Z",
"spacegroup": 166
}
]
}