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{
"id": "mp-1178872",
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"structure_string": "U2 Se4 O18\n1.0\n6.641866 5.642230 0.000000\n-6.641866 5.642230 0.000000\n0.000000 0.338969 5.730303\nU Se O\n2 4 18\ndirect\n0.307387 0.692613 0.250000 U\n0.692613 0.307387 0.750000 U\n0.885908 0.729904 0.556488 Se\n0.270096 0.114092 0.943512 Se\n0.114092 0.270096 0.443512 Se\n0.729904 0.885908 0.056488 Se\n0.394661 0.790134 0.494084 O\n0.209866 0.605339 0.005916 O\n0.605339 0.209866 0.505916 O\n0.790134 0.394661 0.994084 O\n0.479330 0.520670 0.250000 O\n0.520670 0.479330 0.750000 O\n0.060587 0.725372 0.431783 O\n0.274628 0.939413 0.068217 O\n0.939413 0.274628 0.568217 O\n0.725372 0.060587 0.931783 O\n0.775628 0.554612 0.533565 O\n0.445388 0.224372 0.966435 O\n0.224372 0.445388 0.466435 O\n0.554612 0.775628 0.033565 O\n0.802585 0.870521 0.417328 O\n0.129479 0.197415 0.082672 O\n0.197415 0.129479 0.582672 O\n0.870521 0.802585 0.917328 O\n",
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{
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"structure_string": "Li1 Zn2 Ir1\n1.0\n0.000000 3.027040 3.027040\n3.027040 0.000000 3.027040\n3.027040 3.027040 0.000000\nLi Zn Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1191950",
"created_at": "2022-09-04T14:39:06.117780Z",
"structure_string": "Tm4 Ni13 C4\n1.0\n0.000000 0.000000 3.825013\n5.964944 5.816299 0.000000\n-5.964944 5.816299 0.000000\nTm Ni C\n4 13 4\ndirect\n0.500000 0.186363 0.813637 Tm\n0.500000 0.813637 0.186363 Tm\n0.500000 0.651507 0.651507 Tm\n0.500000 0.348493 0.348493 Tm\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.783930 0.430102 Ni\n0.000000 0.216070 0.569898 Ni\n0.000000 0.569898 0.216070 Ni\n0.000000 0.430102 0.783930 Ni\n0.000000 0.924819 0.708736 Ni\n0.000000 0.075181 0.291264 Ni\n0.000000 0.291264 0.075181 Ni\n0.000000 0.708736 0.924819 Ni\n0.500000 0.875865 0.875865 Ni\n0.500000 0.124135 0.124135 Ni\n0.000000 0.556849 0.443151 C\n0.000000 0.443151 0.556849 C\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
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"formula_full": "Tm4 Ni13 C4",
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},
{
"id": "mp-1224819",
"created_at": "2022-09-04T14:39:09.060013Z",
"structure_string": "Ga3 Si1 Ni4\n1.0\n3.233706 -3.285687 0.000000\n3.233706 3.285687 0.000000\n-0.104798 0.000000 4.608862\nGa Si Ni\n3 1 4\ndirect\n0.342674 0.157454 0.653079 Ga\n0.157454 0.653079 0.342674 Ga\n0.653079 0.342674 0.157454 Ga\n0.841461 0.841461 0.841461 Si\n0.134544 0.134544 0.134544 Ni\n0.653628 0.857254 0.359906 Ni\n0.857254 0.359906 0.653628 Ni\n0.359906 0.653628 0.857254 Ni\n",
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"formula_full": "Ga3 Si1 Ni4",
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{
"id": "mp-1208420",
"created_at": "2022-09-04T14:39:09.060804Z",
"structure_string": "Tb10 Bi2 Pd4\n1.0\n-3.940622 3.940622 6.875902\n3.940622 -3.940622 6.875902\n3.940622 3.940622 -6.875902\nTb Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.795284 0.295284 0.810884 Tb\n0.204716 0.704716 0.189116 Tb\n0.484400 0.984400 0.189116 Tb\n0.295284 0.484400 0.500000 Tb\n0.015600 0.204716 0.500000 Tb\n0.515600 0.015600 0.810884 Tb\n0.704716 0.515600 0.500000 Tb\n0.984400 0.795284 0.500000 Tb\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.135769 0.635769 0.771538 Pd\n0.864231 0.364231 0.228462 Pd\n0.635769 0.864231 0.500000 Pd\n0.364231 0.135769 0.500000 Pd\n",
"nsites": 16,
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"elements": [
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"formula_full": "Tb10 Bi2 Pd4",
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"spacegroup": 140
},
{
"id": "mp-1388089",
"created_at": "2022-09-04T14:39:09.064598Z",
"structure_string": "Mg2 Sn2 F10\n1.0\n3.287266 4.544963 0.000000\n-3.287266 4.544963 0.000000\n0.000000 3.702012 7.258232\nMg Sn F\n2 2 10\ndirect\n0.512323 0.487677 0.750000 Mg\n0.487677 0.512323 0.250000 Mg\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.141908 0.858092 0.250000 F\n0.858092 0.141908 0.750000 F\n0.703309 0.775657 0.140044 F\n0.224343 0.296691 0.359956 F\n0.674173 0.293474 0.439986 F\n0.706526 0.325827 0.060014 F\n0.325827 0.706526 0.560014 F\n0.293474 0.674173 0.939986 F\n0.775657 0.703309 0.640044 F\n0.296691 0.224343 0.859956 F\n",
"nsites": 14,
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"volume": 216.88326437733582,
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"formula_full": "Mg2 Sn2 F10",
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"updated_at": "2021-11-28T01:34:24.402000Z",
"spacegroup": 15
},
{
"id": "mp-1075397",
"created_at": "2022-09-04T14:39:09.092615Z",
"structure_string": "Mg6 Si8\n1.0\n7.193743 0.221927 -6.360359\n2.477188 6.626099 -5.690230\n0.339029 -0.604603 5.712904\nMg Si\n6 8\ndirect\n0.378954 0.968925 0.926648 Mg\n0.617408 0.503060 0.367197 Mg\n0.732738 0.142875 0.718885 Mg\n0.968656 0.073767 0.407986 Mg\n0.062666 0.345287 0.430143 Mg\n0.130314 0.765037 0.741480 Mg\n0.097932 0.378993 0.016143 Si\n0.598622 0.095551 0.958185 Si\n0.838334 0.733851 0.881703 Si\n0.192447 0.640747 0.140193 Si\n0.423718 0.370945 0.344484 Si\n0.531809 0.605087 0.955198 Si\n0.812846 0.684469 0.217094 Si\n0.367324 0.945018 0.401881 Si\n",
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"volume": 267.8103628669794,
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"formula_full": "Mg6 Si8",
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{
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"structure_string": "Th2 Si4\n1.0\n-2.061647 2.061647 7.249629\n2.061647 -2.061647 7.249629\n2.061647 2.061647 -7.249629\nTh Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.583076 0.583076 0.000000 Si\n0.333076 0.833076 0.500000 Si\n0.166924 0.666924 0.500000 Si\n0.416924 0.416924 0.000000 Si\n",
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{
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"structure_string": "Hg1\n1.0\n2.360017 -2.156525 0.000000\n2.360017 2.156525 0.000000\n0.389438 0.000000 3.173109\nHg\n1\ndirect\n0.500000 0.500000 0.500000 Hg\n",
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{
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"structure_string": "Ta4 Al4 Cu4\n1.0\n-2.532639 -4.386722 0.000000\n-2.528231 4.384177 0.000000\n0.000000 0.000000 -7.920230\nTa Al Cu\n4 4 4\ndirect\n0.665663 0.331337 0.563987 Ta\n0.332461 0.664896 0.431859 Ta\n0.332461 0.664896 0.068141 Ta\n0.665663 0.331337 0.936013 Ta\n0.170005 0.339993 0.750000 Al\n0.169180 0.829040 0.750000 Al\n0.659866 0.829028 0.750000 Al\n0.830687 0.661420 0.250000 Al\n0.830133 0.172475 0.250000 Cu\n0.342322 0.172455 0.250000 Cu\n0.000780 0.001562 0.500048 Cu\n0.000780 0.001562 0.999952 Cu\n",
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"formula_full": "Ta4 Al4 Cu4",
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{
"id": "mp-758176",
"created_at": "2022-09-04T14:39:08.930056Z",
"structure_string": "Li6 Cu6 P6 O24\n1.0\n6.373588 3.829812 0.000000\n-6.373588 3.829812 0.000000\n0.000000 0.489479 9.460306\nLi Cu P O\n6 6 6 24\ndirect\n0.250653 0.048777 0.250793 Li\n0.794162 0.742147 0.258303 Li\n0.218331 0.958602 0.749153 Li\n0.958602 0.218331 0.249153 Li\n0.048777 0.250653 0.750793 Li\n0.742147 0.794162 0.758303 Li\n0.449452 0.399056 0.465937 Cu\n0.592027 0.020579 0.458211 Cu\n0.943870 0.524826 0.480914 Cu\n0.020579 0.592027 0.958211 Cu\n0.524826 0.943870 0.980914 Cu\n0.399056 0.449452 0.965937 Cu\n0.658056 0.332690 0.172844 P\n0.998643 0.000153 0.003507 P\n0.000153 0.998643 0.503507 P\n0.678244 0.337310 0.772983 P\n0.332690 0.658056 0.672844 P\n0.337310 0.678244 0.272983 P\n0.221827 0.123655 0.441085 O\n0.446502 0.292054 0.120848 O\n0.510800 0.120034 0.821310 O\n0.628635 0.504824 0.827358 O\n0.827492 0.547516 0.122930 O\n0.643850 0.324940 0.341780 O\n0.995708 0.997464 0.165633 O\n0.997464 0.995708 0.665633 O\n0.694337 0.354588 0.607546 O\n0.905187 0.782059 0.445086 O\n0.712370 0.166197 0.128132 O\n0.111597 0.880570 0.947857 O\n0.886778 0.373438 0.827681 O\n0.880570 0.111597 0.447857 O\n0.166197 0.712370 0.628132 O\n0.373438 0.886778 0.327681 O\n0.120034 0.510800 0.321310 O\n0.292054 0.446502 0.620848 O\n0.324940 0.643850 0.841780 O\n0.354588 0.694337 0.107546 O\n0.123655 0.221827 0.941085 O\n0.547516 0.827492 0.622930 O\n0.504824 0.628635 0.327358 O\n0.782059 0.905187 0.945086 O\n",
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{
"id": "mp-1206093",
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"structure_string": "Th2 Ni2 Ge4\n1.0\n2.133629 -8.313998 0.000000\n2.133629 8.313998 0.000000\n0.000000 0.000000 4.265893\nTh Ni Ge\n2 2 4\ndirect\n0.607865 0.392135 0.750000 Th\n0.392136 0.607865 0.250000 Th\n0.818285 0.181715 0.750000 Ni\n0.181715 0.818285 0.250000 Ni\n0.958576 0.041424 0.750000 Ge\n0.041424 0.958576 0.250000 Ge\n0.250694 0.749306 0.750000 Ge\n0.749306 0.250694 0.250000 Ge\n",
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"Ge"
],
"chemical_system": "Ge-Ni-Th",
"density": 9.567714829624213,
"density_atomic": 0.052859276199252216,
"volume": 151.34524297767766,
"volume_molar": 11.392779457099705,
"formula_full": "Th2 Ni2 Ge4",
"formula_reduced": "ThNiGe2",
"formula_anonymous": "ABC2",
"energy": -50.74362838,
"energy_per_atom": -6.3429535475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.74362838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.006000Z",
"spacegroup": 63
}
]
}