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{
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{
"id": "mp-1206488",
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{
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{
"id": "mp-1026384",
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"structure_string": "K1 Rb1 Mg14\n1.0\n6.899169 0.000000 -0.000000\n-3.449585 5.974855 0.000000\n-0.000000 -0.000000 10.540387\nK Rb Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 Rb\n0.172212 0.836105 0.125000 Mg\n0.173563 0.836781 0.625000 Mg\n0.663895 0.327788 0.125000 Mg\n0.663219 0.326437 0.625000 Mg\n0.663895 0.836105 0.125000 Mg\n0.663219 0.836781 0.625000 Mg\n0.346907 0.153093 0.372169 Mg\n0.346907 0.153093 0.877831 Mg\n0.346907 0.693814 0.372169 Mg\n0.346907 0.693814 0.877831 Mg\n0.806186 0.153093 0.372169 Mg\n0.806186 0.153093 0.877831 Mg\n0.833333 0.666667 0.375455 Mg\n0.833333 0.666667 0.874545 Mg\n",
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"elements": [
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{
"id": "mp-2718",
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"structure_string": "C48 N24\n1.0\n11.125133 0.000000 0.000000\n0.000000 11.125133 0.000000\n0.000000 0.000000 11.125133\nC N\n48 24\ndirect\n0.091968 0.912789 0.995194 C\n0.995194 0.091968 0.912789 C\n0.912789 0.995194 0.091968 C\n0.587211 0.004806 0.591968 C\n0.495194 0.408032 0.087211 C\n0.087211 0.495194 0.408032 C\n0.504806 0.908032 0.412789 C\n0.004806 0.591968 0.587211 C\n0.412789 0.504806 0.908032 C\n0.591968 0.587211 0.004806 C\n0.908032 0.412789 0.504806 C\n0.408032 0.087211 0.495194 C\n0.908032 0.087211 0.004806 C\n0.004806 0.908032 0.087211 C\n0.087211 0.004806 0.908032 C\n0.412789 0.995194 0.408032 C\n0.504806 0.591968 0.912789 C\n0.912789 0.504806 0.591968 C\n0.495194 0.091968 0.587211 C\n0.995194 0.408032 0.412789 C\n0.587211 0.495194 0.091968 C\n0.408032 0.412789 0.995194 C\n0.091968 0.587211 0.495194 C\n0.591968 0.912789 0.504806 C\n0.184717 0.824743 0.989933 C\n0.989933 0.184717 0.824743 C\n0.824743 0.989933 0.184717 C\n0.675257 0.010067 0.684717 C\n0.489933 0.315283 0.175257 C\n0.175257 0.489933 0.315283 C\n0.510067 0.815283 0.324743 C\n0.010067 0.684717 0.675257 C\n0.324743 0.510067 0.815283 C\n0.684717 0.675257 0.010067 C\n0.815283 0.324743 0.510067 C\n0.315283 0.175257 0.489933 C\n0.815283 0.175257 0.010067 C\n0.010067 0.815283 0.175257 C\n0.175257 0.010067 0.815283 C\n0.324743 0.989933 0.315283 C\n0.510067 0.684717 0.824743 C\n0.824743 0.510067 0.684717 C\n0.489933 0.184717 0.675257 C\n0.989933 0.315283 0.324743 C\n0.675257 0.489933 0.184717 C\n0.315283 0.324743 0.989933 C\n0.184717 0.675257 0.489933 C\n0.684717 0.824743 0.510067 C\n0.260632 0.752622 0.984677 N\n0.984677 0.260632 0.752622 N\n0.752622 0.984677 0.260632 N\n0.747378 0.015323 0.760632 N\n0.484677 0.239368 0.247378 N\n0.247378 0.484677 0.239368 N\n0.515323 0.739368 0.252622 N\n0.015323 0.760632 0.747378 N\n0.252622 0.515323 0.739368 N\n0.760632 0.747378 0.015323 N\n0.739368 0.252622 0.515323 N\n0.239368 0.247378 0.484677 N\n0.739368 0.247378 0.015323 N\n0.015323 0.739368 0.247378 N\n0.247378 0.015323 0.739368 N\n0.252622 0.984677 0.239368 N\n0.515323 0.760632 0.752622 N\n0.752622 0.515323 0.760632 N\n0.484677 0.260632 0.747378 N\n0.984677 0.239368 0.252622 N\n0.747378 0.484677 0.260632 N\n0.239368 0.252622 0.984677 N\n0.260632 0.747378 0.484677 N\n0.760632 0.752622 0.515323 N\n",
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},
{
"id": "mp-1018764",
"created_at": "2022-09-04T14:40:38.650006Z",
"structure_string": "Li3 Ho1 Sb2\n1.0\n2.271319 -3.934040 0.000000\n2.271319 3.934040 0.000000\n0.000000 0.000000 7.149719\nLi Ho Sb\n3 1 2\ndirect\n0.666667 0.333333 0.351078 Li\n0.333333 0.666667 0.648922 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ho\n0.666667 0.333333 0.753831 Sb\n0.333333 0.666667 0.246169 Sb\n",
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{
"id": "mp-27220",
"created_at": "2022-09-04T14:40:39.781231Z",
"structure_string": "Tl20 Sb4 O20\n1.0\n5.541324 -6.060430 0.000000\n5.541324 6.060430 0.000000\n0.000000 0.000000 14.133478\nTl Sb O\n20 4 20\ndirect\n0.742027 0.257973 0.099304 Tl\n0.257973 0.742027 0.599304 Tl\n0.474921 0.525079 0.760447 Tl\n0.525079 0.474921 0.260447 Tl\n0.312217 0.360979 0.004555 Tl\n0.687783 0.639021 0.504555 Tl\n0.639021 0.687783 0.004555 Tl\n0.360979 0.312217 0.504555 Tl\n0.198203 0.118785 0.748673 Tl\n0.801797 0.881215 0.248673 Tl\n0.881215 0.801797 0.748673 Tl\n0.118785 0.198203 0.248673 Tl\n0.963041 0.361081 0.609583 Tl\n0.036959 0.638919 0.109583 Tl\n0.638919 0.036959 0.609583 Tl\n0.361081 0.963041 0.109583 Tl\n0.928200 0.396775 0.866645 Tl\n0.071800 0.603225 0.366645 Tl\n0.603225 0.071800 0.866645 Tl\n0.396775 0.928200 0.366645 Tl\n0.244185 0.755815 0.895867 Sb\n0.755815 0.244185 0.395867 Sb\n0.006360 0.993640 0.479302 Sb\n0.993640 0.006360 0.979302 Sb\n0.062793 0.937207 0.345274 O\n0.937207 0.062793 0.845274 O\n0.945945 0.054055 0.612042 O\n0.054055 0.945945 0.112042 O\n0.819319 0.180681 0.264176 O\n0.180681 0.819319 0.764176 O\n0.694523 0.305477 0.529879 O\n0.305477 0.694523 0.029879 O\n0.246657 0.018590 0.511595 O\n0.753343 0.981410 0.011595 O\n0.981410 0.753343 0.511595 O\n0.018590 0.246657 0.011595 O\n0.483828 0.777423 0.862452 O\n0.516172 0.222577 0.362452 O\n0.222577 0.516172 0.862452 O\n0.777423 0.483828 0.362452 O\n0.241661 0.998627 0.940051 O\n0.758339 0.001373 0.440051 O\n0.001373 0.758339 0.940051 O\n0.998627 0.241661 0.440051 O\n",
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{
"id": "mp-1222276",
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"structure_string": "Li1 Ho1 Se2\n1.0\n4.069737 0.000000 0.000000\n0.000000 4.069737 0.000000\n0.000000 0.000000 5.548166\nLi Ho Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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{
"id": "mp-29251",
"created_at": "2022-09-04T14:40:34.190547Z",
"structure_string": "Te12 Br4 O22\n1.0\n3.499253 -6.026304 0.000000\n3.499253 6.026304 0.000000\n0.000000 0.000000 15.938436\nTe Br O\n12 4 22\ndirect\n0.068777 0.068777 0.857812 Te\n0.931223 0.931223 0.357812 Te\n0.068777 0.068777 0.642188 Te\n0.931223 0.931223 0.142188 Te\n0.216142 0.524896 0.084731 Te\n0.783858 0.475104 0.584731 Te\n0.524896 0.216142 0.415269 Te\n0.475104 0.783858 0.915269 Te\n0.783858 0.475104 0.915269 Te\n0.216142 0.524896 0.415269 Te\n0.475104 0.783858 0.584731 Te\n0.524896 0.216142 0.084731 Te\n0.138380 0.472183 0.750000 Br\n0.861620 0.527817 0.250000 Br\n0.472183 0.138380 0.750000 Br\n0.527817 0.861620 0.250000 Br\n0.927296 0.927296 0.750000 O\n0.072704 0.072704 0.250000 O\n0.962242 0.201811 0.096271 O\n0.037758 0.798189 0.596271 O\n0.201811 0.962242 0.403729 O\n0.798189 0.037758 0.903729 O\n0.037758 0.798189 0.903729 O\n0.962242 0.201811 0.403729 O\n0.798189 0.037758 0.596271 O\n0.201811 0.962242 0.096271 O\n0.814924 0.515826 0.035390 O\n0.185076 0.484174 0.535390 O\n0.515826 0.814924 0.464610 O\n0.484174 0.185076 0.964610 O\n0.185076 0.484174 0.964610 O\n0.814924 0.515826 0.464610 O\n0.425249 0.425249 0.113372 O\n0.574751 0.574751 0.613372 O\n0.425249 0.425249 0.386628 O\n0.574751 0.574751 0.886628 O\n0.515826 0.814924 0.035390 O\n0.484174 0.185076 0.535390 O\n",
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"formula_full": "Te12 Br4 O22",
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"energy": -206.17933827,
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{
"id": "mp-9798",
"created_at": "2022-09-04T14:40:34.197027Z",
"structure_string": "Rb2 Sb4 Se8\n1.0\n6.893930 0.000000 0.000000\n1.796178 6.874004 0.000000\n0.852159 1.518135 9.550426\nRb Sb Se\n2 4 8\ndirect\n0.192163 0.181274 0.567298 Rb\n0.807837 0.818726 0.432702 Rb\n0.851128 0.811949 0.957800 Sb\n0.148872 0.188051 0.042200 Sb\n0.417976 0.603753 0.164372 Sb\n0.582024 0.396247 0.835628 Sb\n0.212889 0.849041 0.886740 Se\n0.787111 0.150959 0.113260 Se\n0.309350 0.933942 0.268131 Se\n0.690650 0.066058 0.731869 Se\n0.404078 0.586487 0.590670 Se\n0.595922 0.413513 0.409330 Se\n0.085914 0.481948 0.217288 Se\n0.914086 0.518052 0.782712 Se\n",
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"formula_full": "Rb2 Sb4 Se8",
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{
"id": "mp-1094796",
"created_at": "2022-09-04T14:40:39.863777Z",
"structure_string": "Mg5 Cd1\n1.0\n5.729374 -2.671736 0.000000\n5.729374 2.671736 0.000000\n4.483484 0.000000 4.456711\nMg Cd\n5 1\ndirect\n0.000000 0.664559 0.335441 Mg\n0.167335 0.167335 0.167335 Mg\n0.335441 0.000000 0.664559 Mg\n0.664559 0.335441 0.000000 Mg\n0.832665 0.832665 0.832665 Mg\n0.500000 0.500000 0.500000 Cd\n",
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"spacegroup": 155
},
{
"id": "mp-555930",
"created_at": "2022-09-04T14:40:41.642111Z",
"structure_string": "Pr6 W2 Cl6 O12\n1.0\n4.714980 -8.166585 0.000000\n4.714980 8.166585 0.000000\n0.000000 0.000000 5.445932\nPr W Cl O\n6 2 6 12\ndirect\n0.685881 0.090386 0.250000 Pr\n0.404505 0.314119 0.250000 Pr\n0.090386 0.404505 0.750000 Pr\n0.909614 0.595495 0.250000 Pr\n0.595495 0.685881 0.750000 Pr\n0.314119 0.909614 0.750000 Pr\n0.333333 0.666667 0.250000 W\n0.666667 0.333333 0.750000 W\n0.951859 0.759481 0.750000 Cl\n0.240519 0.192378 0.750000 Cl\n0.759481 0.807622 0.250000 Cl\n0.807622 0.048141 0.750000 Cl\n0.192378 0.951859 0.250000 Cl\n0.048141 0.240519 0.250000 Cl\n0.635951 0.475731 0.518675 O\n0.364049 0.524269 0.481325 O\n0.475731 0.839780 0.018675 O\n0.839780 0.364049 0.981325 O\n0.524269 0.160220 0.518675 O\n0.364049 0.524269 0.018675 O\n0.524269 0.160220 0.981325 O\n0.839780 0.364049 0.518675 O\n0.475731 0.839780 0.481325 O\n0.635951 0.475731 0.981325 O\n0.160220 0.635951 0.481325 O\n0.160220 0.635951 0.018675 O\n",
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"Cl",
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],
"chemical_system": "Cl-O-Pr-W",
"density": 6.405620847786007,
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"volume_molar": 9.71404488630354,
"formula_full": "Pr6 W2 Cl6 O12",
"formula_reduced": "Pr3W(ClO2)3",
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},
{
"id": "mp-1246262",
"created_at": "2022-09-04T14:40:39.886499Z",
"structure_string": "Zn4 Ir2 N6\n1.0\n5.723246 0.067861 0.000000\n-2.851904 4.883456 0.000000\n0.000000 0.000000 5.365796\nZn Ir N\n4 2 6\ndirect\n0.337356 0.840162 0.468636 Zn\n0.662644 0.502806 0.468636 Zn\n0.662644 0.159838 0.968636 Zn\n0.337356 0.497194 0.968636 Zn\n0.000000 0.805757 0.980016 Ir\n0.000000 0.194243 0.480016 Ir\n0.321467 0.828714 0.847056 N\n0.678533 0.507247 0.847056 N\n0.678533 0.171286 0.347056 N\n0.321467 0.492753 0.347056 N\n0.000000 0.871219 0.332981 N\n0.000000 0.128781 0.832981 N\n",
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"elements": [
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],
"chemical_system": "Ir-N-Zn",
"density": 8.0285437010604,
"density_atomic": 0.07946584548300595,
"volume": 151.00827188161287,
"volume_molar": 7.578275576628523,
"formula_full": "Zn4 Ir2 N6",
"formula_reduced": "Zn2IrN3",
"formula_anonymous": "AB2C3",
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"total_magnetization": 0.001939,
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"updated_at": "2021-11-28T01:35:05.796000Z",
"spacegroup": 36
}
]
}