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{
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{
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{
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{
"id": "mp-1034797",
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"structure_string": "Rb1 Na1 Mg14 O15\n1.0\n4.212568 0.000000 0.000000\n0.000000 8.376669 0.000000\n0.000000 0.000000 10.410615\nRb Na Mg O\n1 1 14 15\ndirect\n0.000000 0.500000 0.446394 Rb\n0.000000 0.000000 0.020172 Na\n0.000000 0.500000 0.981823 Mg\n0.000000 0.000000 0.481249 Mg\n0.500000 0.759784 0.985031 Mg\n0.500000 0.240216 0.985031 Mg\n0.500000 0.754743 0.569980 Mg\n0.500000 0.245257 0.569980 Mg\n0.500000 0.000000 0.783442 Mg\n0.500000 0.500000 0.768510 Mg\n0.500000 0.000000 0.273111 Mg\n0.500000 0.500000 0.175411 Mg\n0.000000 0.728549 0.768849 Mg\n0.000000 0.271451 0.768849 Mg\n0.000000 0.751000 0.186439 Mg\n0.000000 0.249000 0.186439 Mg\n0.000000 0.500000 0.787322 O\n0.000000 0.000000 0.260165 O\n0.000000 0.500000 0.186589 O\n0.500000 0.766125 0.769723 O\n0.500000 0.233875 0.769723 O\n0.500000 0.751233 0.198501 O\n0.500000 0.248767 0.198501 O\n0.500000 0.000000 0.965701 O\n0.500000 0.500000 0.979266 O\n0.500000 0.000000 0.473915 O\n0.500000 0.500000 0.577459 O\n0.000000 0.744198 0.982161 O\n0.000000 0.255802 0.982161 O\n0.000000 0.798339 0.584054 O\n0.000000 0.201661 0.584054 O\n",
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"formula_full": "Rb1 Na1 Mg14 O15",
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"spacegroup": 25
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{
"id": "mp-1186323",
"created_at": "2022-09-04T14:48:21.466954Z",
"structure_string": "Nd1 Sm3\n1.0\n5.156853 0.000000 0.000000\n0.000000 5.156853 0.000000\n0.000000 0.000000 5.156853\nNd Sm\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n",
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"formula_full": "Nd1 Sm3",
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"updated_at": "2021-11-28T01:39:02.172000Z",
"spacegroup": 221
},
{
"id": "mp-630866",
"created_at": "2022-09-04T14:48:21.472095Z",
"structure_string": "Fe3 Pb4 Cl1 O8\n1.0\n3.976381 0.000000 0.000000\n0.000000 3.976381 0.000000\n0.000000 0.000000 15.593986\nFe Pb Cl O\n3 4 1 8\ndirect\n0.500000 0.500000 0.753463 Fe\n0.500000 0.500000 0.246537 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.612646 Pb\n0.000000 0.000000 0.119240 Pb\n0.000000 0.000000 0.387354 Pb\n0.000000 0.000000 0.880760 Pb\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.632245 O\n0.000000 0.500000 0.786675 O\n0.500000 0.500000 0.367755 O\n0.500000 0.000000 0.213325 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.213325 O\n0.500000 0.000000 0.786675 O\n",
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"density_atomic": 0.06489135797871293,
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"formula_full": "Fe3 Pb4 Cl1 O8",
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},
{
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"created_at": "2022-09-04T14:48:21.587937Z",
"structure_string": "Yb1 Ho2 Se4\n1.0\n4.118928 0.000000 0.000000\n0.000000 7.023918 0.000000\n0.000000 2.233389 6.840190\nYb Ho Se\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.756272 0.243190 Se\n0.000000 0.257922 0.233409 Se\n0.500000 0.243728 0.756810 Se\n0.000000 0.742078 0.766591 Se\n",
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"elements": [
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"density": 6.870109308030561,
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"volume": 197.89362252852214,
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"formula_full": "Yb1 Ho2 Se4",
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"spacegroup": 10
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{
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"structure_string": "Mg4 Si6\n1.0\n2.195331 5.022798 0.000000\n-2.195331 5.022798 0.000000\n0.000000 4.033407 8.034872\nMg Si\n4 6\ndirect\n0.155635 0.155635 0.973781 Mg\n0.844365 0.844365 0.026219 Mg\n0.122570 0.122570 0.622052 Mg\n0.877430 0.877430 0.377948 Mg\n0.409704 0.409704 0.646037 Si\n0.210773 0.210773 0.285434 Si\n0.789227 0.789227 0.714566 Si\n0.590296 0.590296 0.353963 Si\n0.517742 0.517742 0.843325 Si\n0.482258 0.482258 0.156675 Si\n",
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"formula_full": "Mg4 Si6",
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{
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"structure_string": "Ba2 Cu3 Cl2 O4\n1.0\n-2.780020 2.780020 7.205162\n2.780020 -2.780020 7.205162\n2.780020 2.780020 -7.205162\nBa Cu Cl O\n2 3 2 4\ndirect\n0.638401 0.638401 0.000000 Ba\n0.361599 0.361599 0.000000 Ba\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.250000 0.750000 0.500000 Cl\n0.750000 0.250000 0.500000 Cl\n0.244346 0.755654 0.000000 O\n0.755654 0.755654 0.511308 O\n0.755654 0.244346 0.000000 O\n0.244346 0.244346 0.488692 O\n",
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{
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"structure_string": "Zr10 Ga3 Sb3\n1.0\n-0.000081 -0.000141 -5.721319\n-8.371062 -0.000522 -0.000119\n-4.185080 7.249813 0.000119\nZr Ga Sb\n10 3 3\ndirect\n0.506231 0.333330 0.333327 Zr\n0.506231 0.666673 0.666670 Zr\n0.993775 0.666691 0.666667 Zr\n0.993775 0.333333 0.333309 Zr\n0.750024 0.250031 0.749969 Zr\n0.750028 0.749847 0.000008 Zr\n0.750028 0.999992 0.250153 Zr\n0.249971 0.749941 0.250059 Zr\n0.249981 0.250086 0.999979 Zr\n0.249981 0.000021 0.749914 Zr\n0.750005 0.612305 0.387695 Ga\n0.750014 0.387748 0.000019 Ga\n0.750014 0.999981 0.612252 Ga\n0.249981 0.391864 0.608136 Sb\n0.249980 0.608168 0.000010 Sb\n0.249980 0.999990 0.391832 Sb\n",
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{
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"structure_string": "Rb2 Hg1 Sb1 F6\n1.0\n0.000000 4.886166 4.886166\n4.886166 0.000000 4.886166\n4.886166 4.886166 0.000000\nRb Hg Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.785497 0.214503 0.214503 F\n0.214503 0.214503 0.785497 F\n0.214503 0.785497 0.785497 F\n0.214503 0.785497 0.214503 F\n0.785497 0.214503 0.785497 F\n0.785497 0.785497 0.214503 F\n",
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{
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"created_at": "2022-09-04T14:48:22.202223Z",
"structure_string": "H12 Pd2 C4 S4 O12\n1.0\n4.935431 0.000000 0.000000\n0.000000 11.417594 0.000000\n-3.121476 0.000000 7.443439\nH Pd C S O\n12 2 4 4 12\ndirect\n0.485572 0.163733 0.544797 H\n0.485572 0.336267 0.044797 H\n0.514428 0.836267 0.455203 H\n0.514428 0.663733 0.955203 H\n0.332598 0.263500 0.658530 H\n0.332598 0.236500 0.158530 H\n0.667402 0.736500 0.341470 H\n0.667402 0.763500 0.841470 H\n0.093136 0.167489 0.484713 H\n0.093136 0.332511 0.984713 H\n0.906864 0.832511 0.515287 H\n0.906864 0.667489 0.015287 H\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.309499 0.177981 0.593415 C\n0.309499 0.322019 0.093415 C\n0.690501 0.822019 0.406585 C\n0.690501 0.677981 0.906585 C\n0.350883 0.066087 0.753376 S\n0.350883 0.433913 0.253376 S\n0.649117 0.933913 0.246624 S\n0.649117 0.566087 0.746624 S\n0.624705 0.097105 0.915515 O\n0.624705 0.402895 0.415515 O\n0.375295 0.902895 0.084485 O\n0.375295 0.597105 0.584485 O\n0.090767 0.086099 0.804255 O\n0.090767 0.413901 0.304255 O\n0.909233 0.913901 0.195745 O\n0.909233 0.586099 0.695745 O\n0.362378 0.952403 0.676900 O\n0.362378 0.547597 0.176900 O\n0.637622 0.047597 0.323100 O\n0.637622 0.452403 0.823100 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"H",
"Pd",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-Pd-S",
"density": 2.3485484992602528,
"density_atomic": 0.08105981402553876,
"volume": 419.44335067543994,
"volume_molar": 7.429255584157471,
"formula_full": "H12 Pd2 C4 S4 O12",
"formula_reduced": "H6PdC2(SO3)2",
"formula_anonymous": "AB2C2D6E6",
"energy": -194.05941676,
"energy_per_atom": -5.7076299047058825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.81541676,
"band_gap": 1.5616,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1261749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.542000Z",
"spacegroup": 14
}
]
}