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{
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{
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{
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"structure_string": "Pt2 Rh2 O5\n1.0\n3.513908 0.000000 0.000000\n0.000000 3.513908 0.000000\n0.000000 0.000000 9.066203\nPt Rh O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.266713 Rh\n0.500000 0.500000 0.733287 Rh\n0.500000 0.000000 0.145897 O\n0.500000 0.000000 0.854103 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.145897 O\n0.000000 0.500000 0.854103 O\n",
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{
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"structure_string": "K2 Ti1 N2\n1.0\n3.211847 0.000000 0.000035\n-1.605924 2.781542 0.000000\n-0.000100 -0.000058 10.451368\nK Ti N\n2 1 2\ndirect\n0.666664 0.333332 0.279283 K\n0.333336 0.666668 0.720717 K\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333334 0.898750 N\n0.333333 0.666666 0.101250 N\n",
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{
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"structure_string": "La2 Mg12 Ni2\n1.0\n4.834803 0.000000 0.000000\n0.000000 6.266038 0.000000\n0.000000 0.000000 12.206856\nLa Mg Ni\n2 12 2\ndirect\n0.500000 0.500000 0.203856 La\n0.500000 0.000000 0.703856 La\n0.000000 0.756091 0.056573 Mg\n0.000000 0.243909 0.056573 Mg\n0.000000 0.000000 0.312317 Mg\n0.500000 0.252350 0.428208 Mg\n0.500000 0.747650 0.428208 Mg\n0.500000 0.000000 0.150455 Mg\n0.000000 0.256091 0.556573 Mg\n0.000000 0.743909 0.556573 Mg\n0.000000 0.500000 0.812317 Mg\n0.500000 0.752350 0.928208 Mg\n0.500000 0.247650 0.928208 Mg\n0.500000 0.500000 0.650455 Mg\n0.000000 0.500000 0.363810 Ni\n0.000000 0.000000 0.863810 Ni\n",
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{
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"structure_string": "Si4 Sn2 O12\n1.0\n4.519775 4.916147 0.000000\n-4.519775 4.916147 0.000000\n0.000000 1.805349 5.105715\nSi Sn O\n4 2 12\ndirect\n0.781690 0.616036 0.257094 Si\n0.383964 0.218310 0.242906 Si\n0.616036 0.781690 0.757094 Si\n0.218310 0.383964 0.742906 Si\n0.889380 0.110620 0.250000 Sn\n0.110620 0.889380 0.750000 Sn\n0.651405 0.636425 0.032938 O\n0.363575 0.348595 0.467062 O\n0.348595 0.363575 0.967062 O\n0.636425 0.651405 0.532938 O\n0.900889 0.394629 0.302173 O\n0.605371 0.099111 0.197827 O\n0.099111 0.605371 0.697827 O\n0.394629 0.900889 0.802173 O\n0.812481 0.948653 0.644962 O\n0.051347 0.187519 0.855038 O\n0.948653 0.812481 0.144962 O\n0.187519 0.051347 0.355038 O\n",
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{
"id": "mp-863735",
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"structure_string": "Er1 Rh2 Pb1\n1.0\n0.000000 3.360816 3.360816\n3.360816 0.000000 3.360816\n3.360816 3.360816 0.000000\nEr Rh Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.500000 0.500000 0.500000 Pb\n",
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{
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"structure_string": "Rb2 Li1 Rh1 F6\n1.0\n0.000000 4.196226 4.196226\n4.196226 0.000000 4.196226\n4.196226 4.196226 0.000000\nRb Li Rh 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 Li\n0.000000 0.000000 0.000000 Rh\n0.758052 0.241948 0.241948 F\n0.241948 0.241948 0.758052 F\n0.241948 0.758052 0.758052 F\n0.241948 0.758052 0.241948 F\n0.758052 0.241948 0.758052 F\n0.758052 0.758052 0.241948 F\n",
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{
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{
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"structure_string": "Sr4 Ti2 Si4 O16\n1.0\n8.488218 0.000000 0.000000\n0.000000 8.488218 0.000000\n0.000000 0.000000 5.108699\nSr Ti Si O\n4 2 4 16\ndirect\n0.173354 0.673354 0.997883 Sr\n0.826646 0.326646 0.997883 Sr\n0.673354 0.826646 0.997883 Sr\n0.326646 0.173354 0.997883 Sr\n0.500000 0.500000 0.554368 Ti\n0.000000 0.000000 0.554368 Ti\n0.370550 0.870550 0.530629 Si\n0.629450 0.129450 0.530629 Si\n0.870550 0.629450 0.530629 Si\n0.129450 0.370550 0.530629 Si\n0.500000 0.000000 0.656516 O\n0.000000 0.500000 0.656516 O\n0.371834 0.871834 0.216509 O\n0.628166 0.128166 0.216509 O\n0.871834 0.628166 0.216509 O\n0.128166 0.371834 0.216509 O\n0.205264 0.919438 0.673722 O\n0.794736 0.080562 0.673722 O\n0.705264 0.580562 0.673722 O\n0.294736 0.419438 0.673722 O\n0.080562 0.205264 0.673722 O\n0.919438 0.794736 0.673722 O\n0.419438 0.705264 0.673722 O\n0.580562 0.294736 0.673722 O\n0.500000 0.500000 0.220188 O\n0.000000 0.000000 0.220188 O\n",
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"energy_uncorrected": -201.46325752,
"band_gap": 3.8662,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.525000Z",
"spacegroup": 100
},
{
"id": "mp-1184612",
"created_at": "2022-09-04T14:45:55.509425Z",
"structure_string": "Hf2 Tc1 Ni1\n1.0\n0.000000 3.232222 3.232222\n3.232222 0.000000 3.232222\n3.232222 3.232222 0.000000\nHf Tc Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Tc",
"Ni"
],
"chemical_system": "Hf-Ni-Tc",
"density": 12.629979126751698,
"density_atomic": 0.059227915732794525,
"volume": 67.53572112930522,
"volume_molar": 10.167740474219556,
"formula_full": "Hf2 Tc1 Ni1",
"formula_reduced": "Hf2TcNi",
"formula_anonymous": "ABC2",
"energy": -38.03436253,
"energy_per_atom": -9.5085906325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.03436253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0106835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.229000Z",
"spacegroup": 225
}
]
}