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{
"id": "mp-759121",
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.894275 0.000000 0.000000\n1.228098 6.385088 0.000000\n0.449541 2.191373 9.205695\nLi Fe Si O\n4 4 4 16\ndirect\n0.572413 0.844971 0.740434 Li\n0.433966 0.652954 0.328557 Li\n0.566034 0.347046 0.671443 Li\n0.427587 0.155029 0.259566 Li\n0.006416 0.934090 0.287844 Fe\n0.804170 0.638522 0.075318 Fe\n0.195830 0.361478 0.924682 Fe\n0.993584 0.065910 0.712156 Fe\n0.139120 0.712658 0.617843 Si\n0.279492 0.827234 0.999953 Si\n0.720508 0.172766 0.000047 Si\n0.860880 0.287342 0.382157 Si\n0.541925 0.732607 0.951358 O\n0.280022 0.898580 0.643908 O\n0.881082 0.810897 0.674210 O\n0.811355 0.935490 0.112623 O\n0.111153 0.656443 0.980017 O\n0.152710 0.699968 0.446224 O\n0.279126 0.847732 0.168526 O\n0.744195 0.525457 0.280324 O\n0.255805 0.474543 0.719676 O\n0.720874 0.152268 0.831474 O\n0.847290 0.300032 0.553776 O\n0.888847 0.343557 0.019983 O\n0.188645 0.064510 0.887377 O\n0.118918 0.189103 0.325790 O\n0.719978 0.101420 0.356092 O\n0.458075 0.267393 0.048642 O\n",
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"formula_full": "Li4 Fe4 Si4 O16",
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{
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"structure_string": "Rb1 Hf1 Mg14 O15\n1.0\n9.069294 0.000000 0.000000\n0.000000 8.725066 0.000000\n0.000000 0.000000 4.370698\nRb Hf Mg O\n1 1 14 15\ndirect\n0.032662 0.000000 0.000000 Rb\n0.495669 0.500000 0.000000 Hf\n0.984357 0.500000 0.000000 Mg\n0.511336 0.000000 0.000000 Mg\n-0.010323 0.245236 0.500000 Mg\n-0.010323 0.754764 0.500000 Mg\n0.506587 0.245469 0.500000 Mg\n0.506587 0.754531 0.500000 Mg\n0.279931 0.000000 0.500000 Mg\n0.231628 0.500000 0.500000 Mg\n0.741483 0.000000 0.500000 Mg\n0.757049 0.500000 0.500000 Mg\n0.246103 0.246011 0.000000 Mg\n0.246103 0.753989 -0.000000 Mg\n0.760093 0.241679 0.000000 Mg\n0.760093 0.758321 0.000000 Mg\n0.300168 0.000000 0.000000 O\n0.725179 0.000000 0.000000 O\n0.740871 0.500000 0.000000 O\n0.244649 0.235296 0.500000 O\n0.244649 0.764704 0.500000 O\n0.742700 0.254564 0.500000 O\n0.742700 0.745436 0.500000 O\n0.953008 0.000000 0.500000 O\n0.993756 0.500000 0.500000 O\n0.507970 0.000000 0.500000 O\n0.523477 0.500000 0.500000 O\n-0.005597 0.279654 0.000000 O\n-0.005597 0.720346 -0.000000 O\n0.501516 0.261210 0.000000 O\n0.501516 0.738790 -0.000000 O\n",
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"formula_full": "Rb1 Hf1 Mg14 O15",
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"spacegroup": 25
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{
"id": "mp-1541909",
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"structure_string": "Cs2 Te2 Au2\n1.0\n5.570999 0.000000 0.000000\n0.000000 7.826381 0.000000\n0.000000 0.000000 6.272051\nCs Te Au\n2 2 2\ndirect\n0.500000 0.250000 0.737748 Cs\n0.500000 0.750000 0.262252 Cs\n0.000000 0.750000 0.722190 Te\n0.000000 0.250000 0.277810 Te\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n",
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},
{
"id": "mp-619015",
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"structure_string": "Cs6 Cd6 Cl18\n1.0\n3.787545 -6.560220 0.000000\n3.787545 6.560220 0.000000\n0.000000 0.000000 18.873340\nCs Cd Cl\n6 6 18\ndirect\n0.333333 0.666667 0.090151 Cs\n0.666667 0.333333 0.909849 Cs\n0.666667 0.333333 0.590151 Cs\n0.000000 0.000000 0.250000 Cs\n0.333333 0.666667 0.409849 Cs\n0.000000 0.000000 0.750000 Cs\n0.666667 0.333333 0.339482 Cd\n0.333333 0.666667 0.660518 Cd\n0.666667 0.333333 0.160518 Cd\n0.000000 0.000000 0.500000 Cd\n0.333333 0.666667 0.839482 Cd\n0.000000 0.000000 0.000000 Cd\n0.835582 0.164418 0.082551 Cl\n0.835582 0.671164 0.082551 Cl\n0.835582 0.164418 0.417449 Cl\n0.164418 0.328836 0.582551 Cl\n0.835582 0.671164 0.417449 Cl\n0.985165 0.492583 0.250000 Cl\n0.328836 0.164418 0.082551 Cl\n0.507417 0.492583 0.250000 Cl\n0.328836 0.164418 0.417449 Cl\n0.671164 0.835582 0.917449 Cl\n0.164418 0.835582 0.917449 Cl\n0.164418 0.835582 0.582551 Cl\n0.671164 0.835582 0.582551 Cl\n0.507417 0.014835 0.250000 Cl\n0.164418 0.328836 0.917449 Cl\n0.492583 0.985165 0.750000 Cl\n0.492583 0.507417 0.750000 Cl\n0.014835 0.507417 0.750000 Cl\n",
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"volume": 937.8966068947382,
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"spacegroup": 194
},
{
"id": "mp-1202507",
"created_at": "2022-09-04T14:46:08.673426Z",
"structure_string": "Eu32 Al32 F160\n1.0\n0.000000 -0.000000 -14.544704\n-10.122256 10.122256 -7.272352\n10.122256 10.122256 -7.272352\nEu Al F\n32 32 160\ndirect\n0.047161 0.194149 0.467085 Eu\n0.208395 0.305851 0.032915 Eu\n0.014246 0.532915 0.694149 Eu\n0.741310 0.967085 0.805851 Eu\n0.952839 0.805851 0.532915 Eu\n0.791605 0.694149 0.967085 Eu\n0.985754 0.467085 0.305851 Eu\n0.258690 0.032915 0.194149 Eu\n0.539026 0.196820 0.466737 Eu\n0.702584 0.303180 0.033263 Eu\n0.505764 0.533263 0.696820 Eu\n0.235846 0.966737 0.803180 Eu\n0.460974 0.803180 0.533263 Eu\n0.297416 0.696820 0.966737 Eu\n0.494236 0.466737 0.303180 Eu\n0.764154 0.033263 0.196820 Eu\n0.713879 0.318513 0.503493 Eu\n0.035884 0.181487 0.996507 Eu\n0.717372 0.496507 0.818513 Eu\n0.532392 0.003493 0.681487 Eu\n0.286121 0.681487 0.496507 Eu\n0.964116 0.818513 0.003493 Eu\n0.282628 0.503493 0.181487 Eu\n0.467608 0.996507 0.318513 Eu\n0.214267 0.500305 0.819311 Eu\n0.033884 0.999695 0.680689 Eu\n0.533578 0.180689 0.000305 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{
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"formula_full": "Pb7 Br2 F12",
"formula_reduced": "Pb7(BrF6)2",
"formula_anonymous": "A2B7C12",
"energy": -104.13785675999998,
"energy_per_atom": -4.958945559999999,
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"energy_uncorrected": -97.52585676,
"band_gap": 4.063400000000001,
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"updated_at": "2021-11-28T01:37:23.031000Z",
"spacegroup": 174
},
{
"id": "mp-1200900",
"created_at": "2022-09-04T14:46:15.950645Z",
"structure_string": "Ho4 N12 O36\n1.0\n6.156179 0.000000 0.000000\n0.000000 9.707886 0.000000\n0.000000 0.614245 11.065446\nHo N O\n4 12 36\ndirect\n0.673425 0.278831 0.736171 Ho\n0.173425 0.221169 0.263829 Ho\n0.326575 0.721169 0.263829 Ho\n0.826575 0.778831 0.736171 Ho\n0.376827 0.166639 0.492028 N\n0.876827 0.333361 0.507972 N\n0.623173 0.833361 0.507972 N\n0.123173 0.666639 0.492028 N\n0.725571 0.209406 0.209773 N\n0.225571 0.290594 0.790227 N\n0.274429 0.790594 0.790227 N\n0.774429 0.709406 0.209773 N\n0.718839 0.519670 0.881010 N\n0.218839 0.980330 0.118990 N\n0.281161 0.480330 0.118990 N\n0.781161 0.019670 0.881010 N\n0.424021 0.272308 0.423020 O\n0.924021 0.227692 0.576980 O\n0.575979 0.727692 0.576980 O\n0.075979 0.772308 0.423020 O\n0.242930 0.081233 0.452183 O\n0.742930 0.418767 0.547817 O\n0.757070 0.918767 0.547817 O\n0.257070 0.581233 0.452183 O\n0.458855 0.148274 0.595350 O\n0.958855 0.351726 0.404650 O\n0.541145 0.851726 0.404650 O\n0.041145 0.648274 0.595350 O\n0.820096 0.112402 0.271546 O\n0.320096 0.387598 0.728454 O\n0.179904 0.887598 0.728454 O\n0.679904 0.612402 0.271546 O\n0.526200 0.203645 0.186630 O\n0.026200 0.296355 0.813370 O\n0.473800 0.796355 0.813370 O\n0.973800 0.703645 0.186630 O\n0.839084 0.311019 0.170796 O\n0.339084 0.188981 0.829204 O\n0.160916 0.688981 0.829204 O\n0.660916 0.811019 0.170796 O\n0.728646 0.533064 0.762757 O\n0.228646 0.966936 0.237243 O\n0.271354 0.466936 0.237243 O\n0.771354 0.033064 0.762757 O\n0.660617 0.404231 0.926010 O\n0.160617 0.095769 0.073990 O\n0.339383 0.595769 0.073990 O\n0.839383 0.904231 0.926010 O\n0.768908 0.620563 0.939312 O\n0.268908 0.879437 0.060688 O\n0.231092 0.379437 0.060688 O\n0.731092 0.120563 0.939312 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "Ho-N-O",
"density": 3.5248719344869386,
"density_atomic": 0.0786318536308804,
"volume": 661.3096041726593,
"volume_molar": 7.658652927437766,
"formula_full": "Ho4 N12 O36",
"formula_reduced": "Ho(NO3)3",
"formula_anonymous": "AB3C9",
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"energy_uncorrected": -347.39839195,
"band_gap": 3.2838,
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"total_magnetization": 0.0039078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.476000Z",
"spacegroup": 14
}
]
}