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{
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{
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"structure_string": "Pr2 Ni8 Sn4\n1.0\n-3.848914 -3.848914 3.932158\n-3.848914 3.848914 -3.932158\n3.848914 -3.848914 -3.932158\nPr Ni Sn\n2 8 4\ndirect\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.726332 0.450216 0.449594 Ni\n0.273668 0.723263 0.723885 Ni\n0.000622 0.950216 0.223885 Ni\n0.999378 0.223263 0.949594 Ni\n0.999378 0.276115 0.549784 Ni\n0.000622 0.550406 0.276737 Ni\n0.273668 0.050406 0.049784 Ni\n0.726332 0.776115 0.776737 Ni\n0.321249 0.410625 0.410625 Sn\n0.678751 0.089375 0.089375 Sn\n0.000000 0.910625 0.589375 Sn\n0.000000 0.589375 0.910625 Sn\n",
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{
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{
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"structure_string": "Rb3 Na1 Mo2 O8\n1.0\n-3.145327 -5.447923 -0.000204\n-3.145354 5.447938 -0.000011\n-0.000274 -0.000141 -8.007576\nRb Na Mo O\n3 1 2 8\ndirect\n0.666619 0.333310 0.331858 Rb\n0.333381 0.666690 0.668142 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Na\n0.333341 0.666669 0.225411 Mo\n0.666659 0.333331 0.774589 Mo\n0.178381 0.821551 0.305866 O\n0.178480 0.356830 0.305866 O\n0.643209 0.821653 0.305883 O\n0.821619 0.178449 0.694134 O\n0.821520 0.643170 0.694134 O\n0.356791 0.178347 0.694117 O\n0.333392 0.666696 0.002738 O\n0.666608 0.333304 0.997262 O\n",
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{
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"created_at": "2022-09-04T14:39:28.716923Z",
"structure_string": "Pr10 Ru4\n1.0\n3.336678 8.328012 0.000000\n-3.336678 8.328012 0.000000\n0.000000 0.846448 7.388605\nPr Ru\n10 4\ndirect\n0.018996 0.796599 0.914639 Pr\n0.203401 0.981004 0.585361 Pr\n0.981004 0.203401 0.085361 Pr\n0.796599 0.018996 0.414639 Pr\n0.359345 0.207329 0.815032 Pr\n0.792671 0.640655 0.684968 Pr\n0.640655 0.792671 0.184968 Pr\n0.207329 0.359345 0.315032 Pr\n0.575381 0.424619 0.750000 Pr\n0.424619 0.575381 0.250000 Pr\n0.176952 0.601580 0.574732 Ru\n0.398420 0.823048 0.925268 Ru\n0.823048 0.398420 0.425268 Ru\n0.601580 0.176952 0.074732 Ru\n",
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{
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"structure_string": "Pr3 Zn11\n1.0\n4.515586 0.000000 0.000000\n2.257793 -6.682876 4.504472\n2.257793 -6.682876 -4.504472\nPr Zn\n3 11\ndirect\n0.000000 0.000000 0.000000 Pr\n0.300789 0.699211 0.699211 Pr\n0.699211 0.300789 0.300789 Pr\n0.000000 0.500000 0.500000 Zn\n0.500000 0.302159 0.697841 Zn\n0.500000 0.697841 0.302159 Zn\n0.338489 0.301831 0.021191 Zn\n0.661511 0.698169 0.978809 Zn\n0.338489 0.021191 0.301831 Zn\n0.661511 0.978809 0.698169 Zn\n0.137172 0.581796 0.143860 Zn\n0.862828 0.418204 0.856140 Zn\n0.137172 0.143860 0.581796 Zn\n0.862828 0.856140 0.418204 Zn\n",
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{
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"structure_string": "Sr4 Si2 S8\n1.0\n6.687479 0.000000 0.000000\n0.000000 6.680482 0.000000\n0.000000 2.569917 7.876471\nSr Si S\n4 2 8\ndirect\n0.250000 0.721824 0.949192 Sr\n0.750000 0.278176 0.050808 Sr\n0.250000 0.767318 0.431746 Sr\n0.750000 0.232682 0.568254 Sr\n0.250000 0.277263 0.799242 Si\n0.750000 0.722737 0.200758 Si\n0.250000 0.109519 0.064047 S\n0.750000 0.890481 0.935953 S\n0.250000 0.086430 0.633539 S\n0.750000 0.913570 0.366461 S\n0.497747 0.487697 0.740163 S\n0.997747 0.512303 0.259837 S\n0.502253 0.512303 0.259837 S\n0.002253 0.487697 0.740163 S\n",
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"density_atomic": 0.039785619782910196,
"volume": 351.885934576132,
"volume_molar": 15.1364759248687,
"formula_full": "Sr4 Si2 S8",
"formula_reduced": "Sr2SiS4",
"formula_anonymous": "AB2C4",
"energy": -76.72599449,
"energy_per_atom": -5.480428177857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.70199449,
"band_gap": 2.8995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024943,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.750000Z",
"spacegroup": 11
}
]
}