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{
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{
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{
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"structure_string": "Sr4 Ca4 Ge4\n1.0\n4.969256 0.000000 0.000000\n0.000000 8.156003 0.000000\n0.000000 0.000000 9.207337\nSr Ca Ge\n4 4 4\ndirect\n0.250000 0.521974 0.178268 Sr\n0.250000 0.021974 0.321732 Sr\n0.750000 0.978026 0.678268 Sr\n0.750000 0.478026 0.821732 Sr\n0.750000 0.852586 0.073208 Ca\n0.250000 0.147414 0.926792 Ca\n0.750000 0.352586 0.426792 Ca\n0.250000 0.647414 0.573208 Ca\n0.750000 0.233201 0.106481 Ge\n0.250000 0.266799 0.606481 Ge\n0.250000 0.766799 0.893519 Ge\n0.750000 0.733201 0.393519 Ge\n",
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{
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{
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"structure_string": "Rb4 Cr16 Bi4 O56\n1.0\n17.237117 0.000000 0.000000\n0.000000 8.419310 0.000000\n0.000000 0.238969 8.916806\nRb Cr Bi O\n4 16 4 56\ndirect\n0.623189 0.245593 0.501585 Rb\n0.123189 0.254407 0.498415 Rb\n0.876811 0.745593 0.501585 Rb\n0.376811 0.754407 0.498415 Rb\n0.815749 0.083169 0.788005 Cr\n0.684251 0.583169 0.788005 Cr\n0.941313 0.089808 0.204969 Cr\n0.447165 0.131243 0.269658 Cr\n0.552835 0.868757 0.730342 Cr\n0.441313 0.410192 0.795031 Cr\n0.795451 0.335134 0.236217 Cr\n0.704549 0.835134 0.236217 Cr\n0.295451 0.164866 0.763783 Cr\n0.947165 0.368757 0.730342 Cr\n0.558687 0.589808 0.204969 Cr\n0.315749 0.416831 0.211995 Cr\n0.052835 0.631243 0.269658 Cr\n0.204549 0.664866 0.763783 Cr\n0.184251 0.916831 0.211995 Cr\n0.058687 0.910192 0.795031 Cr\n0.876184 0.708738 0.995873 Bi\n0.623816 0.208738 0.995873 Bi\n0.123816 0.291262 0.004127 Bi\n0.376184 0.791262 0.004127 Bi\n0.839564 0.889776 0.798861 O\n0.792914 0.443834 0.381869 O\n0.003448 0.767801 0.866980 O\n0.399756 0.299836 0.190614 O\n0.165702 0.566196 0.905413 O\n0.146028 0.833132 0.719750 O\n0.950175 0.359479 0.550381 O\n0.665702 0.933804 0.094587 O\n0.244666 0.869245 0.077643 O\n0.101717 0.470386 0.223007 O\n0.660436 0.389776 0.798861 O\n0.918278 0.961713 0.073801 O\n0.601717 0.029614 0.776993 O\n0.549825 0.859479 0.550381 O\n0.496552 0.267801 0.866980 O\n0.450175 0.140521 0.449619 O\n0.646028 0.666868 0.280250 O\n0.853972 0.166868 0.280250 O\n0.204751 0.225184 0.801759 O\n0.536815 0.131425 0.201886 O\n0.255334 0.369245 0.077643 O\n0.985136 0.999414 0.341836 O\n0.514864 0.499414 0.341836 O\n0.503448 0.732199 0.133020 O\n0.722262 0.622644 0.627373 O\n0.996552 0.232199 0.133020 O\n0.353972 0.333132 0.719750 O\n0.704751 0.274816 0.198241 O\n0.049825 0.640521 0.449619 O\n0.398283 0.970386 0.223007 O\n0.581722 0.461713 0.073801 O\n0.418278 0.538287 0.926199 O\n0.100244 0.799836 0.190614 O\n0.898283 0.529614 0.776993 O\n0.081722 0.038287 0.926199 O\n0.834298 0.433804 0.094587 O\n0.295249 0.725184 0.801759 O\n0.755334 0.130755 0.922357 O\n0.600244 0.700164 0.809386 O\n0.963185 0.631425 0.201886 O\n0.795249 0.774816 0.198241 O\n0.339564 0.610224 0.201139 O\n0.463185 0.868575 0.798114 O\n0.485136 0.500586 0.658164 O\n0.777738 0.122644 0.627373 O\n0.277738 0.377356 0.372627 O\n0.707086 0.943834 0.381869 O\n0.036815 0.368575 0.798114 O\n0.334298 0.066196 0.905413 O\n0.014864 0.000586 0.658164 O\n0.899756 0.200164 0.809386 O\n0.207086 0.556166 0.618131 O\n0.222262 0.877356 0.372627 O\n0.744666 0.630755 0.922357 O\n0.292914 0.056166 0.618131 O\n0.160436 0.110224 0.201139 O\n",
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{
"id": "mp-1202743",
"created_at": "2022-09-04T14:40:06.945745Z",
"structure_string": "K6 Nb4 Cu6 Se16\n1.0\n0.000000 -5.752356 0.000000\n10.634899 -2.876178 -6.330699\n10.732912 -2.876178 8.874428\nK Nb Cu Se\n6 4 6 16\ndirect\n0.729214 0.712339 0.905597 K\n0.347150 0.787661 0.594403 K\n0.270786 0.287661 0.094403 K\n0.652850 0.212339 0.405597 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.157148 0.470805 0.779828 Nb\n0.407781 0.029195 0.720172 Nb\n0.842852 0.529195 0.220172 Nb\n0.592219 0.970805 0.279828 Nb\n0.277694 0.250000 0.750000 Cu\n0.722306 0.750000 0.250000 Cu\n0.904803 0.034950 0.718916 Cu\n0.658669 0.465050 0.781084 Cu\n0.095197 0.965050 0.281084 Cu\n0.341331 0.534950 0.218916 Cu\n0.953637 0.305076 0.875603 Se\n0.134316 0.194924 0.624397 Se\n0.046363 0.694924 0.124397 Se\n0.865684 0.805076 0.375603 Se\n0.485681 0.416467 0.657713 Se\n0.559861 0.083533 0.842287 Se\n0.514319 0.583533 0.342287 Se\n0.440139 0.916467 0.157713 Se\n0.870118 0.629282 0.686427 Se\n0.185827 0.870718 0.813573 Se\n0.129882 0.370718 0.313573 Se\n0.814173 0.129282 0.186427 Se\n0.743934 0.969497 0.607254 Se\n0.320685 0.530503 0.892746 Se\n0.256066 0.030503 0.392746 Se\n0.679315 0.469497 0.107254 Se\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Nb",
"Cu",
"Se"
],
"chemical_system": "Cu-K-Nb-Se",
"density": 4.002795959127529,
"density_atomic": 0.03427026991050552,
"volume": 933.7539530200909,
"volume_molar": 17.572492938416918,
"formula_full": "K6 Nb4 Cu6 Se16",
"formula_reduced": "K3Nb2Cu3Se8",
"formula_anonymous": "A2B3C3D8",
"energy": -161.99156533,
"energy_per_atom": -5.0622364165625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.43956533,
"band_gap": 1.6021,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.503000Z",
"spacegroup": 15
},
{
"id": "mp-601833",
"created_at": "2022-09-04T14:40:07.543247Z",
"structure_string": "Fe13 Ge3\n1.0\n5.729464 0.000000 0.000000\n0.000000 5.729464 0.000000\n0.000000 0.000000 5.729464\nFe Ge\n13 3\ndirect\n0.751903 0.751903 0.248097 Fe\n0.751903 0.751903 0.751903 Fe\n0.751903 0.248097 0.248097 Fe\n0.248097 0.248097 0.751903 Fe\n0.248097 0.751903 0.751903 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.248097 0.751903 0.248097 Fe\n0.751903 0.248097 0.751903 Fe\n0.500000 0.000000 0.000000 Fe\n0.248097 0.248097 0.248097 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge",
"density": 8.333652731741012,
"density_atomic": 0.08507030654626685,
"volume": 188.07972663526425,
"volume_molar": 7.0790161743742654,
"formula_full": "Fe13 Ge3",
"formula_reduced": "Fe13Ge3",
"formula_anonymous": "A3B13",
"energy": -125.23708694,
"energy_per_atom": -7.82731793375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.23708694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.5801773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.605000Z",
"spacegroup": 221
}
]
}