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{
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{
"id": "mp-1195711",
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{
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{
"id": "mp-1201507",
"created_at": "2022-09-04T14:42:37.947025Z",
"structure_string": "Ge6 Pb6 O20\n1.0\n5.208173 -7.942466 0.000000\n5.208173 7.942466 0.000000\n-6.904090 0.000000 6.522374\nGe Pb O\n6 6 20\ndirect\n0.845897 0.242213 0.977529 Ge\n0.977529 0.845897 0.242213 Ge\n0.242213 0.977529 0.845897 Ge\n0.154103 0.757787 0.022471 Ge\n0.022471 0.154103 0.757787 Ge\n0.757787 0.022471 0.154103 Ge\n0.489105 0.327569 0.793383 Pb\n0.793383 0.489105 0.327569 Pb\n0.327569 0.793383 0.489105 Pb\n0.510895 0.672431 0.206617 Pb\n0.206617 0.510895 0.672431 Pb\n0.672431 0.206617 0.510895 Pb\n0.720969 0.022204 0.953449 O\n0.953449 0.720969 0.022204 O\n0.022204 0.953449 0.720969 O\n0.279031 0.977796 0.046551 O\n0.046551 0.279031 0.977796 O\n0.977796 0.046551 0.279031 O\n0.962941 0.467592 0.211826 O\n0.211826 0.962941 0.467592 O\n0.467592 0.211826 0.962941 O\n0.037059 0.532408 0.788174 O\n0.788174 0.037059 0.532408 O\n0.532408 0.788174 0.037059 O\n0.651214 0.179351 0.760288 O\n0.760288 0.651214 0.179351 O\n0.179351 0.760288 0.651214 O\n0.348786 0.820649 0.239712 O\n0.239712 0.348786 0.820649 O\n0.820649 0.239712 0.348786 O\n0.583759 0.583759 0.583759 O\n0.416241 0.416241 0.416241 O\n",
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{
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{
"id": "mp-20012",
"created_at": "2022-09-04T14:42:38.121036Z",
"structure_string": "In1 Sb1\n1.0\n0.000000 3.316611 3.316611\n3.316611 0.000000 3.316611\n3.316611 3.316611 0.000000\nIn Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Sb\n",
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{
"id": "mp-30836",
"created_at": "2022-09-04T14:42:38.147117Z",
"structure_string": "Ta1 Pd3\n1.0\n-1.967034 1.967034 4.038662\n1.967034 -1.967034 4.038662\n1.967034 1.967034 -4.038662\nTa Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Pd\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
"id": "mp-1186853",
"created_at": "2022-09-04T14:42:38.148736Z",
"structure_string": "Rb20\n1.0\n12.299084 0.000000 0.000000\n0.000000 12.299084 0.000000\n0.000000 0.000000 12.299084\nRb\n20\ndirect\n0.875000 0.702783 0.047217 Rb\n0.062768 0.062768 0.062768 Rb\n0.202783 0.452783 0.125000 Rb\n0.812768 0.312768 0.187232 Rb\n0.452783 0.125000 0.202783 Rb\n0.547217 0.625000 0.297217 Rb\n0.187232 0.812768 0.312768 Rb\n0.797217 0.952783 0.375000 Rb\n0.937232 0.562768 0.437232 Rb\n0.125000 0.202783 0.452783 Rb\n0.625000 0.297217 0.547217 Rb\n0.437232 0.937232 0.562768 Rb\n0.297217 0.547217 0.625000 Rb\n0.687232 0.687232 0.687232 Rb\n0.047217 0.875000 0.702783 Rb\n0.952783 0.375000 0.797217 Rb\n0.312768 0.187232 0.812768 Rb\n0.702783 0.047217 0.875000 Rb\n0.562768 0.437232 0.937232 Rb\n0.375000 0.797217 0.952783 Rb\n",
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{
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"structure_string": "Li10 Ti3 Mn5 O16\n1.0\n6.031948 0.000000 0.000000\n-2.991744 5.455428 0.000000\n-0.027121 -0.359578 10.102330\nLi Ti Mn O\n10 3 5 16\ndirect\n0.819043 0.629134 0.561618 Li\n0.420626 0.257642 0.546901 Li\n0.684238 0.358714 0.777954 Li\n0.177935 0.813838 0.076576 Li\n0.857737 0.253895 0.546801 Li\n0.356684 0.697686 0.269013 Li\n0.645713 0.812049 0.075069 Li\n0.237489 0.459571 0.052846 Li\n0.025120 0.044890 0.991150 Li\n0.007437 0.988235 0.485839 Li\n0.835359 0.654291 0.290365 Ti\n0.163015 0.845603 0.791585 Ti\n0.669571 0.865173 0.780870 Ti\n0.655487 0.300385 0.035925 Mn\n0.343048 0.671445 0.520064 Mn\n0.340426 0.171812 0.285798 Mn\n0.848004 0.171246 0.285848 Mn\n0.188017 0.356954 0.780161 Mn\n0.982979 0.953640 0.170532 O\n0.876619 0.728213 0.897138 O\n0.521108 0.504213 0.165215 O\n0.692642 0.365077 0.409983 O\n0.996413 0.502477 0.163882 O\n0.332974 0.162935 0.896010 O\n0.506726 0.999518 0.162617 O\n0.145716 0.808886 0.398399 O\n0.840001 0.164892 0.894072 O\n0.513067 0.001162 0.672847 O\n0.684783 0.809545 0.401424 O\n0.030202 0.547898 0.674777 O\n0.367666 0.717878 0.896657 O\n0.532385 0.547523 0.675611 O\n0.163197 0.305301 0.434151 O\n0.996872 0.981650 0.675002 O\n",
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{
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"structure_string": "Li2 Mg1 Ag1\n1.0\n-5.583944 5.604012 7.886966\n5.583944 -5.604012 7.886966\n5.583944 5.604012 -7.886966\nLi Mg Ag\n2 1 1\ndirect\n0.271065 0.000000 0.271065 Li\n0.728935 0.000000 0.728935 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Ag\n",
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{
"id": "mp-756225",
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"structure_string": "Li3 Co4 Sb1 O8\n1.0\n3.080277 5.154714 0.000000\n-3.080277 5.154714 0.000000\n0.000000 3.608565 5.015089\nLi Co Sb O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Sb\n0.740214 0.740214 0.755258 O\n0.271078 0.736655 0.228458 O\n0.736655 0.271078 0.228458 O\n0.259786 0.259786 0.244742 O\n0.250058 0.250058 0.730781 O\n0.728922 0.263345 0.771542 O\n0.263345 0.728922 0.771542 O\n0.749942 0.749942 0.269219 O\n",
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{
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"structure_string": "Hf2 Cr2 Cu2 S8\n1.0\n3.551289 0.000000 0.000000\n0.000000 6.095299 0.000000\n0.000000 0.021677 11.584715\nHf Cr Cu S\n2 2 2 8\ndirect\n0.250000 0.247431 0.504476 Hf\n0.750000 0.752569 0.495524 Hf\n0.250000 0.266632 0.989379 Cr\n0.750000 0.733368 0.010621 Cr\n0.750000 0.764117 0.770120 Cu\n0.250000 0.235883 0.229880 Cu\n0.750000 0.422303 0.881540 S\n0.750000 0.080362 0.634242 S\n0.250000 0.919638 0.365758 S\n0.250000 0.577697 0.118460 S\n0.250000 0.910188 0.893281 S\n0.250000 0.587684 0.630037 S\n0.750000 0.412316 0.369963 S\n0.750000 0.089812 0.106719 S\n",
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"energy_uncorrected": -93.12873161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7134123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.892000Z",
"spacegroup": 11
},
{
"id": "mp-1220681",
"created_at": "2022-09-04T14:42:38.450198Z",
"structure_string": "Nb2 Se3\n1.0\n1.726834 -2.990964 0.000000\n1.726834 2.990964 0.000000\n0.000000 0.000000 13.706298\nNb Se\n2 3\ndirect\n0.000000 0.000000 0.495783 Nb\n0.000000 0.000000 0.752101 Nb\n0.666667 0.333333 0.628230 Se\n0.333333 0.666667 0.372488 Se\n0.666667 0.333333 0.876398 Se\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Nb",
"Se"
],
"chemical_system": "Nb-Se",
"density": 4.957491340414235,
"density_atomic": 0.03531490659879382,
"volume": 141.5832712458816,
"volume_molar": 17.052687774079192,
"formula_full": "Nb2 Se3",
"formula_reduced": "Nb2Se3",
"formula_anonymous": "A2B3",
"energy": -36.07215563,
"energy_per_atom": -7.214431125999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.65615563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.150175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.476000Z",
"spacegroup": 156
}
]
}