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{
"id": "mp-755142",
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"structure_string": "La4 Mg2 O8\n1.0\n2.785717 -6.238273 0.000000\n2.785717 6.238273 0.000000\n0.000000 0.000000 5.670196\nLa Mg O\n4 2 8\ndirect\n0.137677 0.862323 0.487037 La\n0.362323 0.637677 0.987037 La\n0.637677 0.362323 0.012963 La\n0.862323 0.137677 0.512963 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.735026 0.764974 0.250000 O\n0.179034 0.820966 0.063304 O\n0.320966 0.679034 0.563304 O\n0.235026 0.264974 0.250000 O\n0.764974 0.735026 0.750000 O\n0.820966 0.179034 0.936696 O\n0.679034 0.320966 0.436696 O\n0.264974 0.235026 0.750000 O\n",
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{
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{
"id": "mp-977583",
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"structure_string": "Li1 Np1 Ir2\n1.0\n0.000000 3.209642 3.209642\n3.209642 0.000000 3.209642\n3.209642 3.209642 0.000000\nLi Np Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Np\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"formula_full": "Li1 Np1 Ir2",
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"spacegroup": 225
},
{
"id": "mp-568146",
"created_at": "2022-09-04T14:40:18.963411Z",
"structure_string": "Pd1 Se6 Br2\n1.0\n4.845219 0.000000 0.000000\n1.448622 7.670588 0.000000\n0.645785 3.339310 7.461352\nPd Se Br\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.051279 0.517384 0.755315 Se\n0.948721 0.482616 0.244685 Se\n0.147498 0.729301 0.280654 Se\n0.163599 0.217722 0.492064 Se\n0.836401 0.782278 0.507936 Se\n0.852502 0.270699 0.719346 Se\n0.379633 0.840925 0.864158 Br\n0.620367 0.159075 0.135842 Br\n",
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"formula_full": "Pd1 Se6 Br2",
"formula_reduced": "Pd(Se3Br)2",
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"energy": -34.58351826,
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"spacegroup": 2
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{
"id": "mp-19241",
"created_at": "2022-09-04T14:40:18.988325Z",
"structure_string": "Ba2 Ni2 O6\n1.0\n2.859453 -4.952718 0.000000\n2.859453 4.952718 0.000000\n0.000000 0.000000 4.826092\nBa Ni O\n2 2 6\ndirect\n0.666667 0.333333 0.749738 Ba\n0.333333 0.666667 0.249738 Ba\n0.000000 0.000000 0.488317 Ni\n0.000000 0.000000 0.988317 Ni\n0.853563 0.146437 0.238149 O\n0.707126 0.853563 0.738149 O\n0.146437 0.292874 0.738149 O\n0.853563 0.707126 0.238149 O\n0.146437 0.853563 0.738149 O\n0.292874 0.146437 0.238149 O\n",
"nsites": 10,
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"volume": 136.69485086092675,
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"formula_full": "Ba2 Ni2 O6",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:59.544000Z",
"spacegroup": 186
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{
"id": "mp-12005",
"created_at": "2022-09-04T14:40:18.985094Z",
"structure_string": "Tm2 Al3 Si2\n1.0\n2.000485 5.044400 0.000000\n-2.000485 5.044400 0.000000\n0.000000 1.226666 6.463548\nTm Al Si\n2 3 2\ndirect\n0.619334 0.619334 0.677076 Tm\n0.380666 0.380666 0.322924 Tm\n0.305110 0.305110 0.866866 Al\n0.000000 0.000000 0.000000 Al\n0.694890 0.694890 0.133134 Al\n0.093894 0.093894 0.360771 Si\n0.906106 0.906106 0.639229 Si\n",
"nsites": 7,
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"elements": [
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"Al",
"Si"
],
"chemical_system": "Al-Si-Tm",
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"density_atomic": 0.05366019538648075,
"volume": 130.45051270468525,
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"formula_full": "Tm2 Al3 Si2",
"formula_reduced": "Tm2Al3Si2",
"formula_anonymous": "A2B2C3",
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{
"id": "mp-1185324",
"created_at": "2022-09-04T14:40:18.988149Z",
"structure_string": "Li1 Dy2 In1\n1.0\n0.000000 3.728132 3.728132\n3.728132 0.000000 3.728132\n3.728132 3.728132 0.000000\nLi Dy In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"density": 7.15844297386971,
"density_atomic": 0.03859723137170063,
"volume": 103.63437629707263,
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"formula_full": "Li1 Dy2 In1",
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{
"id": "mp-1213399",
"created_at": "2022-09-04T14:40:19.011039Z",
"structure_string": "Cu2 N8 O6\n1.0\n0.000000 0.000000 -3.784806\n-4.125852 -7.146187 0.000000\n-4.125852 7.146187 0.000000\nCu N O\n2 8 6\ndirect\n0.750000 0.000000 0.000000 Cu\n0.250000 0.000000 0.000000 Cu\n0.750000 0.768952 0.006458 N\n0.750000 0.237506 0.231048 N\n0.250000 0.762494 0.993542 N\n0.750000 0.993542 0.762494 N\n0.250000 0.006458 0.768952 N\n0.250000 0.231048 0.237506 N\n0.750000 0.666667 0.333333 N\n0.250000 0.333333 0.666667 N\n0.750000 0.843141 0.419324 O\n0.750000 0.576183 0.156859 O\n0.250000 0.423817 0.580676 O\n0.750000 0.580676 0.423817 O\n0.250000 0.419324 0.843141 O\n0.250000 0.156859 0.576183 O\n",
"nsites": 16,
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"formula_full": "Cu2 N8 O6",
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{
"id": "mp-1209606",
"created_at": "2022-09-04T14:40:19.013563Z",
"structure_string": "Rb4 Fe4 Br16\n1.0\n7.743136 0.000000 0.000000\n0.000000 10.129272 0.000000\n0.000000 0.000000 12.191424\nRb Fe Br\n4 4 16\ndirect\n0.250000 0.659542 0.184199 Rb\n0.750000 0.340458 0.815801 Rb\n0.750000 0.159542 0.315801 Rb\n0.250000 0.840458 0.684199 Rb\n0.250000 0.191569 0.062747 Fe\n0.750000 0.808431 0.937253 Fe\n0.750000 0.691569 0.437253 Fe\n0.250000 0.308431 0.562747 Fe\n0.250000 0.403613 0.388121 Br\n0.750000 0.596387 0.611879 Br\n0.750000 0.903613 0.111879 Br\n0.250000 0.096387 0.888121 Br\n0.250000 0.030527 0.201935 Br\n0.750000 0.969473 0.798065 Br\n0.750000 0.530527 0.298065 Br\n0.250000 0.469473 0.701935 Br\n0.001892 0.325771 0.082476 Br\n0.998108 0.674229 0.917524 Br\n0.998108 0.825771 0.417524 Br\n0.501892 0.674229 0.917524 Br\n0.001892 0.174229 0.582476 Br\n0.498108 0.325771 0.082476 Br\n0.498108 0.174229 0.582476 Br\n0.501892 0.825771 0.417524 Br\n",
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{
"id": "mp-33775",
"created_at": "2022-09-04T14:40:19.029746Z",
"structure_string": "La5 Ag1 Se8\n1.0\n-4.519567 4.519567 4.580454\n4.519567 -4.519567 4.580454\n4.519567 4.519567 -4.580454\nLa Ag Se\n5 1 8\ndirect\n0.632077 0.749146 0.619613 La\n0.987536 0.367923 0.117069 La\n0.129533 0.012464 0.380387 La\n0.500000 0.500000 0.000000 La\n0.250854 0.870467 0.882931 La\n0.750000 0.250000 0.500000 Ag\n0.245369 0.486649 0.604203 Se\n0.864554 0.614608 0.887306 Se\n0.513351 0.117554 0.758720 Se\n0.882446 0.641166 0.395797 Se\n0.727302 0.977248 0.112694 Se\n0.385392 0.272698 0.249945 Se\n0.022752 0.135446 0.750055 Se\n0.358834 0.754631 0.241280 Se\n",
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{
"id": "mp-1208749",
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"structure_string": "Sm20 B20 C20\n1.0\n8.295542 0.000000 0.000000\n0.000000 8.326944 0.000000\n0.000000 0.000000 12.266426\nSm B C\n20 20 20\ndirect\n0.159404 0.007788 0.578369 Sm\n0.340596 0.992212 0.078369 Sm\n0.840596 0.507788 0.921631 Sm\n0.659404 0.492212 0.421631 Sm\n0.158116 0.409045 0.097125 Sm\n0.341884 0.590955 0.597125 Sm\n0.841884 0.909045 0.402875 Sm\n0.658116 0.090955 0.902875 Sm\n0.449639 0.098222 0.359461 Sm\n0.050361 0.901778 0.859461 Sm\n0.550361 0.598222 0.140539 Sm\n0.949639 0.401778 0.640539 Sm\n0.061214 0.303526 0.366908 Sm\n0.438786 0.696474 0.866908 Sm\n0.938786 0.803526 0.133092 Sm\n0.561214 0.196474 0.633092 Sm\n0.754425 0.211793 0.175298 Sm\n0.745575 0.788207 0.675298 Sm\n0.245575 0.711793 0.324702 Sm\n0.254425 0.288207 0.824702 Sm\n0.381998 0.400797 0.286986 B\n0.118002 0.599203 0.786986 B\n0.618002 0.900797 0.213014 B\n0.881998 0.099203 0.713014 B\n0.018269 0.110630 0.040557 B\n0.481731 0.889370 0.540557 B\n0.981731 0.610630 0.459443 B\n0.518269 0.389370 0.959443 B\n0.316030 0.305289 0.508588 B\n0.183970 0.694711 0.008588 B\n0.683970 0.805289 0.991412 B\n0.816030 0.194711 0.491412 B\n0.438305 0.296103 0.180176 B\n0.061695 0.703897 0.680176 B\n0.561695 0.796103 0.319824 B\n0.938305 0.203897 0.819824 B\n0.096305 0.023783 0.260885 B\n0.403695 0.976217 0.760885 B\n0.903695 0.523783 0.239115 B\n0.596305 0.476217 0.739115 B\n0.146188 0.004625 0.375226 C\n0.353812 0.995375 0.875226 C\n0.853812 0.504625 0.124774 C\n0.646188 0.495375 0.624774 C\n0.253820 0.296541 0.620569 C\n0.246180 0.703459 0.120569 C\n0.746180 0.796541 0.879431 C\n0.753820 0.203459 0.379431 C\n0.056374 0.112528 0.158771 C\n0.443626 0.887472 0.658771 C\n0.943626 0.612528 0.341229 C\n0.556374 0.387472 0.841229 C\n0.475177 0.304391 0.061861 C\n0.024823 0.695609 0.561861 C\n0.524823 0.804391 0.438139 C\n0.975177 0.195609 0.938139 C\n0.353699 0.399346 0.407841 C\n0.146301 0.600654 0.907841 C\n0.646301 0.899346 0.092159 C\n0.853699 0.100654 0.592159 C\n",
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{
"id": "mp-1218004",
"created_at": "2022-09-04T14:40:21.528582Z",
"structure_string": "Ta4 V6 Ge2\n1.0\n2.496924 -4.324800 0.000000\n2.496924 4.324800 0.000000\n0.000000 0.000000 8.402861\nTa V Ge\n4 6 2\ndirect\n0.333333 0.666667 0.437820 Ta\n0.666667 0.333333 0.562180 Ta\n0.666667 0.333333 0.937820 Ta\n0.333333 0.666667 0.062180 Ta\n0.827095 0.172905 0.250000 V\n0.827095 0.654191 0.250000 V\n0.345809 0.172905 0.250000 V\n0.172905 0.827095 0.750000 V\n0.172905 0.345809 0.750000 V\n0.654191 0.827095 0.750000 V\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"V",
"Ge"
],
"chemical_system": "Ge-Ta-V",
"density": 10.748679792439981,
"density_atomic": 0.06612302580696604,
"volume": 181.47989831910874,
"volume_molar": 9.107479106568002,
"formula_full": "Ta4 V6 Ge2",
"formula_reduced": "Ta2V3Ge",
"formula_anonymous": "AB2C3",
"energy": -114.14940332999998,
"energy_per_atom": -9.5124502775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.14940332999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0162914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.598000Z",
"spacegroup": 194
}
]
}