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{
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{
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{
"id": "mp-1102195",
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"structure_string": "Ti4 Si4 Pt4\n1.0\n3.823072 0.000000 0.000000\n0.000000 6.371220 0.000000\n0.000000 0.000000 7.397893\nTi Si Pt\n4 4 4\ndirect\n0.250000 0.026899 0.325453 Ti\n0.250000 0.526899 0.174547 Ti\n0.750000 0.973101 0.674547 Ti\n0.750000 0.473101 0.825453 Ti\n0.250000 0.257513 0.624311 Si\n0.250000 0.757513 0.875689 Si\n0.750000 0.742487 0.375689 Si\n0.750000 0.242487 0.124311 Si\n0.250000 0.148824 0.935383 Pt\n0.250000 0.648824 0.564617 Pt\n0.750000 0.851176 0.064617 Pt\n0.750000 0.351176 0.435383 Pt\n",
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{
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"structure_string": "Sr2 Th6\n1.0\n3.688480 -6.388634 0.000000\n3.688480 6.388634 0.000000\n0.000000 0.000000 5.974948\nSr Th\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.160817 0.321635 0.250000 Th\n0.678365 0.839183 0.250000 Th\n0.160817 0.839183 0.250000 Th\n0.839183 0.678365 0.750000 Th\n0.321635 0.160817 0.750000 Th\n0.839183 0.160817 0.750000 Th\n",
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{
"id": "mp-1183540",
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"structure_string": "Ca1 Zn1 O3\n1.0\n3.876625 0.000000 0.000000\n0.000000 3.876625 0.000000\n0.000000 0.000000 3.876625\nCa Zn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Cs1 Mn1 P6 O18\n1.0\n5.332040 0.000000 0.000000\n2.437826 8.756767 0.000000\n2.385488 0.581515 9.071722\nCs Mn P O\n1 1 6 18\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.500000 Mn\n0.860480 0.215663 0.542571 P\n0.624839 0.445994 0.770635 P\n0.139520 0.784337 0.457429 P\n0.375161 0.554006 0.229365 P\n0.250334 0.239031 0.255586 P\n0.749666 0.760969 0.744414 P\n0.213404 0.233412 0.106403 O\n0.557623 0.899489 0.687779 O\n0.786596 0.766588 0.893597 O\n0.442377 0.100511 0.312221 O\n0.796643 0.376432 0.616692 O\n0.203357 0.623568 0.383308 O\n0.072696 0.099411 0.602615 O\n0.740578 0.370014 0.900367 O\n0.927304 0.900589 0.397385 O\n0.259422 0.629986 0.099633 O\n0.966680 0.272687 0.374543 O\n0.637297 0.617552 0.726695 O\n0.033320 0.727313 0.625457 O\n0.362703 0.382448 0.273305 O\n0.594525 0.180385 0.552461 O\n0.339535 0.431323 0.803413 O\n0.405475 0.819615 0.447539 O\n0.660465 0.568677 0.196587 O\n",
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{
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{
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"structure_string": "Pr1 Ni2 Sb2\n1.0\n-2.191849 2.191849 5.333750\n2.191849 -2.191849 5.333750\n2.191849 2.191849 -5.333750\nPr Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.363006 0.363006 0.000000 Sb\n0.636994 0.636994 0.000000 Sb\n",
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{
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"structure_string": "Tm11 Ni60 C6\n1.0\n-6.196205 6.196205 6.196205\n6.196205 -6.196205 6.196205\n6.196205 6.196205 -6.196205\nTm Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.662337 Tm\n0.337663 0.000000 0.000000 Tm\n0.662337 0.662337 0.662337 Tm\n0.000000 0.337663 0.000000 Tm\n0.337663 0.337663 0.337663 Tm\n0.000000 0.662337 0.000000 Tm\n0.662337 0.000000 0.000000 Tm\n0.000000 0.000000 0.337663 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.681161 0.829304 0.148143 Ni\n0.148143 0.681161 0.829304 Ni\n0.466982 0.148143 0.318839 Ni\n0.318839 0.170696 0.851857 Ni\n0.148143 0.829304 0.681161 Ni\n0.851857 0.681161 0.533018 Ni\n0.148143 0.466982 0.318839 Ni\n0.829304 0.148143 0.681161 Ni\n0.851857 0.533018 0.681161 Ni\n0.318839 0.148143 0.466982 Ni\n0.829304 0.681161 0.148143 Ni\n0.170696 0.318839 0.851857 Ni\n0.318839 0.851857 0.170696 Ni\n0.466982 0.318839 0.148143 Ni\n0.681161 0.851857 0.533018 Ni\n0.533018 0.681161 0.851857 Ni\n0.681161 0.148143 0.829304 Ni\n0.318839 0.466982 0.148143 Ni\n0.681161 0.533018 0.851857 Ni\n0.851857 0.318839 0.170696 Ni\n0.148143 0.318839 0.466982 Ni\n0.170696 0.851857 0.318839 Ni\n0.533018 0.851857 0.681161 Ni\n0.851857 0.170696 0.318839 Ni\n0.651851 0.418962 0.418962 Ni\n0.418962 0.651851 0.418962 Ni\n0.767110 0.767110 0.348149 Ni\n0.000000 0.581038 0.232890 Ni\n0.767110 0.418962 0.000000 Ni\n0.581038 0.000000 0.232890 Ni\n0.418962 0.767110 0.000000 Ni\n0.418962 0.418962 0.651851 Ni\n0.232890 0.232890 0.651851 Ni\n0.000000 0.418962 0.767110 Ni\n0.418962 0.000000 0.767110 Ni\n0.581038 0.348149 0.581038 Ni\n0.348149 0.581038 0.581038 Ni\n0.767110 0.000000 0.418962 Ni\n0.651851 0.232890 0.232890 Ni\n0.232890 0.651851 0.232890 Ni\n0.000000 0.767110 0.418962 Ni\n0.348149 0.767110 0.767110 Ni\n0.000000 0.232890 0.581038 Ni\n0.232890 0.000000 0.581038 Ni\n0.767110 0.348149 0.767110 Ni\n0.581038 0.232890 0.000000 Ni\n0.232890 0.581038 0.000000 Ni\n0.581038 0.581038 0.348149 Ni\n0.250000 0.500000 0.750000 Ni\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.500000 0.250000 0.750000 Ni\n0.500000 0.750000 0.250000 Ni\n0.750000 0.500000 0.250000 Ni\n0.856524 0.000000 0.856524 Ni\n0.856524 0.856524 0.000000 Ni\n0.143476 0.143476 0.000000 Ni\n0.000000 0.856524 0.856524 Ni\n0.000000 0.143476 0.143476 Ni\n0.143476 0.000000 0.143476 Ni\n0.707932 0.000000 0.707932 C\n0.707932 0.707932 0.000000 C\n0.292068 0.292068 0.000000 C\n0.000000 0.707932 0.707932 C\n0.000000 0.292068 0.292068 C\n0.292068 0.000000 0.292068 C\n",
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{
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"structure_string": "Tb20 In40 Rh19\n1.0\n13.612234 0.000000 0.000000\n0.000000 13.612234 0.000000\n0.000000 0.000000 9.434923\nTb In Rh\n20 40 19\ndirect\n0.704124 0.798646 0.264645 Tb\n0.295876 0.798646 0.264645 Tb\n0.704124 0.201354 0.264645 Tb\n0.295876 0.201354 0.264645 Tb\n0.798646 0.704124 0.735355 Tb\n0.201354 0.704124 0.735355 Tb\n0.798646 0.295876 0.735355 Tb\n0.201354 0.295876 0.735355 Tb\n0.500000 0.000000 0.357254 Tb\n0.000000 0.500000 0.642746 Tb\n0.775176 0.000000 0.769672 Tb\n0.224824 0.000000 0.769672 Tb\n0.500000 0.722015 0.766178 Tb\n0.500000 0.277985 0.766178 Tb\n0.722015 0.500000 0.233822 Tb\n0.277985 0.500000 0.233822 Tb\n0.000000 0.775176 0.230328 Tb\n0.000000 0.224824 0.230328 Tb\n0.500000 0.000000 0.851416 Tb\n0.000000 0.500000 0.148584 Tb\n0.113728 0.000000 0.237158 In\n0.886272 0.000000 0.237158 In\n0.500000 0.385441 0.239054 In\n0.500000 0.614559 0.239054 In\n0.385441 0.500000 0.760946 In\n0.614559 0.500000 0.760946 In\n0.000000 0.113728 0.762842 In\n0.000000 0.886272 0.762842 In\n0.639851 0.639851 0.500000 In\n0.360149 0.639851 0.500000 In\n0.639851 0.360149 0.500000 In\n0.360149 0.360149 0.500000 In\n0.869066 0.869066 0.500000 In\n0.130934 0.869066 0.500000 In\n0.869066 0.130934 0.500000 In\n0.130934 0.130934 0.500000 In\n0.629369 0.870625 0.594801 In\n0.370631 0.870625 0.594801 In\n0.629369 0.129375 0.594801 In\n0.370631 0.129375 0.594801 In\n0.870625 0.629369 0.405199 In\n0.129375 0.629369 0.405199 In\n0.870625 0.370631 0.405199 In\n0.129375 0.370631 0.405199 In\n0.151138 0.151138 0.000000 In\n0.848862 0.151138 0.000000 In\n0.151138 0.848862 0.000000 In\n0.848862 0.848862 0.000000 In\n0.349204 0.349204 0.000000 In\n0.650796 0.349204 0.000000 In\n0.349204 0.650796 0.000000 In\n0.650796 0.650796 0.000000 In\n0.330577 0.000000 0.099188 In\n0.669423 0.000000 0.099188 In\n0.500000 0.169816 0.099225 In\n0.500000 0.830184 0.099225 In\n0.169816 0.500000 0.900775 In\n0.830184 0.500000 0.900775 In\n0.000000 0.330577 0.900812 In\n0.000000 0.669423 0.900812 In\n0.275919 0.000000 0.408140 Rh\n0.724081 0.000000 0.408140 Rh\n0.500000 0.221685 0.407423 Rh\n0.500000 0.778315 0.407423 Rh\n0.221685 0.500000 0.592577 Rh\n0.778315 0.500000 0.592577 Rh\n0.000000 0.275919 0.591860 Rh\n0.000000 0.724081 0.591860 Rh\n0.845184 0.654013 0.104233 Rh\n0.154816 0.654013 0.104233 Rh\n0.845184 0.345987 0.104233 Rh\n0.154816 0.345987 0.104233 Rh\n0.654013 0.845184 0.895767 Rh\n0.345987 0.845184 0.895767 Rh\n0.654013 0.154816 0.895767 Rh\n0.345987 0.154816 0.895767 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 79,
"nelements": 3,
"elements": [
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"In",
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],
"chemical_system": "In-Rh-Tb",
"density": 9.238584969253473,
"density_atomic": 0.04518870740061259,
"volume": 1748.2243804771688,
"volume_molar": 13.326649745945959,
"formula_full": "Tb20 In40 Rh19",
"formula_reduced": "Tb20In40Rh19",
"formula_anonymous": "A19B20C40",
"energy": -389.9060733,
"energy_per_atom": -4.935519915189873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.9060733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9415663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.440000Z",
"spacegroup": 115
},
{
"id": "mp-631586",
"created_at": "2022-09-04T14:46:59.287452Z",
"structure_string": "B2 Ir1 Cl1\n1.0\n0.000000 2.850219 2.850219\n2.850219 0.000000 2.850219\n2.850219 2.850219 0.000000\nB Ir Cl\n2 1 1\ndirect\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ir",
"Cl"
],
"chemical_system": "B-Cl-Ir",
"density": 8.939078500536343,
"density_atomic": 0.08637644050113588,
"volume": 46.30892378515411,
"volume_molar": 6.971971436957752,
"formula_full": "B2 Ir1 Cl1",
"formula_reduced": "B2IrCl",
"formula_anonymous": "ABC2",
"energy": -16.97546807,
"energy_per_atom": -4.2438670175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.36146807,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0589009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.154000Z",
"spacegroup": 225
},
{
"id": "mp-2672",
"created_at": "2022-09-04T14:46:59.288234Z",
"structure_string": "K4 O4\n1.0\n3.413281 -3.531743 0.000000\n3.413281 3.531743 0.000000\n0.000000 0.000000 6.565060\nK O\n4 4\ndirect\n0.908996 0.591004 0.750000 K\n0.591004 0.908996 0.250000 K\n0.091004 0.408996 0.250000 K\n0.408996 0.091004 0.750000 K\n0.586880 0.413120 0.430901 O\n0.913120 0.086880 0.930901 O\n0.413120 0.586880 0.569099 O\n0.086880 0.913120 0.069099 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "K-O",
"density": 2.312132547633942,
"density_atomic": 0.05054289983952446,
"volume": 158.28138127017425,
"volume_molar": 11.91490947120271,
"formula_full": "K4 O4",
"formula_reduced": "KO",
"formula_anonymous": "AB",
"energy": -34.59699374,
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"energy_above_hull": null,
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"energy_uncorrected": -32.73699374,
"band_gap": 2.3575,
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"updated_at": "2021-11-28T01:37:47.758000Z",
"spacegroup": 64
}
]
}