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{
"id": "mp-1194420",
"created_at": "2022-09-04T14:44:27.779699Z",
"structure_string": "Zn2 C4 Br8 N12\n1.0\n7.019343 0.000000 0.000000\n0.562729 7.920269 0.000000\n0.800540 3.403518 12.184155\nZn C Br N\n2 4 8 12\ndirect\n0.016879 0.624765 0.738340 Zn\n0.983121 0.375235 0.261660 Zn\n0.654238 0.336217 0.616930 C\n0.345762 0.663783 0.383070 C\n0.755555 0.274063 0.962033 C\n0.244445 0.725937 0.037967 C\n0.707922 0.626244 0.874707 Br\n0.292078 0.373756 0.125293 Br\n0.769835 0.666028 0.558957 Br\n0.230165 0.333972 0.441043 Br\n0.106109 0.330762 0.768163 Br\n0.893891 0.669238 0.231837 Br\n0.116547 0.904591 0.698448 Br\n0.883453 0.095409 0.301552 Br\n0.777853 0.213963 0.580828 N\n0.222147 0.786037 0.419172 N\n0.591983 0.482097 0.629678 N\n0.408017 0.517903 0.370322 N\n0.624964 0.157345 0.637546 N\n0.375036 0.842655 0.362454 N\n0.749925 0.166414 0.890909 N\n0.250075 0.833586 0.109091 N\n0.749425 0.410242 0.994628 N\n0.250575 0.589758 0.005372 N\n0.776022 0.090604 0.993615 N\n0.223978 0.909396 0.006385 N\n",
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],
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},
{
"id": "mp-12467",
"created_at": "2022-09-04T14:44:27.859461Z",
"structure_string": "Ca10 Sb6\n1.0\n4.543524 -7.869614 0.000000\n4.543524 7.869614 0.000000\n0.000000 0.000000 6.990218\nCa Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n0.251986 0.000000 0.250000 Ca\n0.251986 0.251986 0.750000 Ca\n0.000000 0.748014 0.750000 Ca\n0.000000 0.251986 0.250000 Ca\n0.748014 0.748014 0.250000 Ca\n0.748014 0.000000 0.750000 Ca\n0.610912 0.000000 0.250000 Sb\n0.610912 0.610912 0.750000 Sb\n0.000000 0.389088 0.750000 Sb\n0.000000 0.610912 0.250000 Sb\n0.389088 0.389088 0.250000 Sb\n0.389088 0.000000 0.750000 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.7581600080882582,
"density_atomic": 0.03200759251879212,
"volume": 499.881395034824,
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"formula_full": "Ca10 Sb6",
"formula_reduced": "Ca5Sb3",
"formula_anonymous": "A3B5",
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"energy_uncorrected": -60.60006142,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:38.694000Z",
"spacegroup": 193
},
{
"id": "mp-28873",
"created_at": "2022-09-04T14:44:27.865394Z",
"structure_string": "Cs1 Br1 O3\n1.0\n3.460485 -3.316076 0.000000\n3.460485 3.316076 0.000000\n0.282792 0.000000 4.784490\nCs Br O\n1 1 3\ndirect\n0.998303 0.998303 0.998303 Cs\n0.466658 0.466658 0.466658 Br\n0.522734 0.118641 0.522734 O\n0.522734 0.522734 0.118641 O\n0.118641 0.522734 0.522734 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 3.944049284522915,
"density_atomic": 0.045534745224977684,
"volume": 109.80625839226819,
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"formula_full": "Cs1 Br1 O3",
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"formula_anonymous": "ABC3",
"energy": -22.68367378,
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"updated_at": "2021-11-28T01:36:38.157000Z",
"spacegroup": 160
},
{
"id": "mp-1200848",
"created_at": "2022-09-04T14:44:27.799632Z",
"structure_string": "Si25 C25\n1.0\n-1.549100 -2.683119 0.000000\n1.549100 -2.683119 0.000000\n0.000000 -1.788746 63.164802\nSi C\n25 25\ndirect\n0.000019 0.000019 0.999944 Si\n0.960029 0.960029 0.119914 Si\n0.906869 0.906869 0.279393 Si\n0.880054 0.880054 0.359839 Si\n0.853178 0.853178 0.440465 Si\n0.799964 0.799964 0.600108 Si\n0.746684 0.746684 0.759947 Si\n0.720024 0.720024 0.839928 Si\n0.693347 0.693347 0.919958 Si\n0.640017 0.640017 0.079950 Si\n0.613409 0.613409 0.159774 Si\n0.586838 0.586838 0.239487 Si\n0.533267 0.533267 0.400200 Si\n0.493203 0.493203 0.520392 Si\n0.440007 0.440007 0.679980 Si\n0.400012 0.400012 0.799963 Si\n0.346690 0.346690 0.959930 Si\n0.320017 0.320017 0.039950 Si\n0.266789 0.266789 0.199633 Si\n0.226817 0.226817 0.319550 Si\n0.173179 0.173179 0.480463 Si\n0.146590 0.146590 0.560229 Si\n0.119999 0.119999 0.640002 Si\n0.093338 0.093338 0.719987 Si\n0.040020 0.040020 0.879939 Si\n0.989966 0.989966 0.030102 C\n0.950008 0.950008 0.149977 C\n0.896834 0.896834 0.309497 C\n0.869957 0.869957 0.390128 C\n0.843144 0.843144 0.470567 C\n0.789940 0.789940 0.630181 C\n0.736670 0.736670 0.789991 C\n0.709995 0.709995 0.870014 C\n0.683330 0.683330 0.950009 C\n0.630017 0.630017 0.109949 C\n0.603428 0.603428 0.189715 C\n0.576831 0.576831 0.269507 C\n0.523156 0.523156 0.430531 C\n0.483188 0.483188 0.550435 C\n0.429977 0.429977 0.710069 C\n0.389957 0.389957 0.830130 C\n0.336675 0.336675 0.989975 C\n0.309999 0.309999 0.070002 C\n0.256771 0.256771 0.229686 C\n0.216710 0.216710 0.349869 C\n0.163182 0.163182 0.510455 C\n0.136600 0.136600 0.590199 C\n0.110002 0.110002 0.669993 C\n0.083333 0.083333 0.750001 C\n0.029968 0.029968 0.910095 C\n",
"nsites": 50,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Si",
"density": 3.1700623074733945,
"density_atomic": 0.09522379397634924,
"volume": 525.0788475453784,
"volume_molar": 6.324197460033699,
"formula_full": "Si25 C25",
"formula_reduced": "SiC",
"formula_anonymous": "AB",
"energy": -374.9363925,
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"updated_at": "2021-11-28T01:36:34.892000Z",
"spacegroup": 160
},
{
"id": "mp-1188220",
"created_at": "2022-09-04T14:44:27.801540Z",
"structure_string": "Si6 O12\n1.0\n-4.495790 4.495790 4.495790\n4.495790 -4.495790 4.495790\n4.495790 4.495790 -4.495790\nSi O\n6 12\ndirect\n0.500000 0.750000 0.250000 Si\n0.750000 0.500000 0.250000 Si\n0.250000 0.750000 0.500000 Si\n0.250000 0.500000 0.750000 Si\n0.500000 0.250000 0.750000 Si\n0.750000 0.250000 0.500000 Si\n0.662575 0.366513 0.000000 O\n0.296062 0.633487 0.633487 O\n0.662575 0.000000 0.366513 O\n0.366513 0.662575 0.000000 O\n0.000000 0.662575 0.366513 O\n0.633487 0.296062 0.633487 O\n0.633487 0.633487 0.296062 O\n0.000000 0.366513 0.662575 O\n0.366513 0.000000 0.662575 O\n0.337425 0.337425 0.703938 O\n0.703938 0.337425 0.337425 O\n0.337425 0.703938 0.337425 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 1.6469609857779863,
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"volume": 363.4779268029263,
"volume_molar": 12.160640213112215,
"formula_full": "Si6 O12",
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"energy": -150.59833632,
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"updated_at": "2021-11-28T01:36:42.796000Z",
"spacegroup": 217
},
{
"id": "mp-607223",
"created_at": "2022-09-04T14:44:27.818277Z",
"structure_string": "Np3 In1\n1.0\n4.581060 0.000000 0.000000\n0.000000 4.581060 0.000000\n0.000000 0.000000 4.581060\nNp In\n3 1\ndirect\n0.000000 0.500000 0.500000 Np\n0.500000 0.000000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n0.000000 0.000000 0.000000 In\n",
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],
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"density": 14.26380859380066,
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},
{
"id": "mp-18121",
"created_at": "2022-09-04T14:44:27.819336Z",
"structure_string": "Fe8 P4 O16 F4\n1.0\n3.302181 6.588917 0.000000\n-3.302181 6.588917 0.000000\n0.000000 4.718692 8.796001\nFe P O F\n8 4 16 4\ndirect\n0.261018 0.055017 0.641493 Fe\n0.055017 0.261018 0.141493 Fe\n0.738982 0.944983 0.358507 Fe\n0.944983 0.738982 0.858507 Fe\n0.660791 0.217488 0.006572 Fe\n0.782512 0.339209 0.493428 Fe\n0.339209 0.782512 0.993428 Fe\n0.217488 0.660791 0.506572 Fe\n0.234221 0.419423 0.306284 P\n0.580577 0.765779 0.193716 P\n0.765779 0.580577 0.693716 P\n0.419423 0.234221 0.806284 P\n0.356197 0.070112 0.802169 O\n0.643803 0.929888 0.197831 O\n0.929888 0.643803 0.697831 O\n0.070112 0.356197 0.302169 O\n0.088140 0.646812 0.363973 O\n0.353188 0.911860 0.136027 O\n0.911860 0.353188 0.636027 O\n0.646812 0.088140 0.863973 O\n0.384686 0.458371 0.144179 O\n0.390581 0.222153 0.418909 O\n0.615314 0.541629 0.855821 O\n0.458371 0.384686 0.644179 O\n0.222153 0.390581 0.918909 O\n0.609419 0.777847 0.581091 O\n0.777847 0.609419 0.081091 O\n0.541629 0.615314 0.355821 O\n0.126644 0.907975 0.605505 F\n0.092025 0.873356 0.894495 F\n0.873356 0.092025 0.394495 F\n0.907975 0.126644 0.105505 F\n",
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{
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0.424444 H\n0.685309 0.124279 0.984949 H\n0.314691 0.124279 0.984949 H\n0.107945 0.126079 0.539618 H\n0.892055 0.126079 0.539618 H\n0.226562 0.150640 0.063346 H\n0.773438 0.150640 0.063346 H\n0.327152 0.207862 0.486571 H\n0.672848 0.207862 0.486571 H\n0.178363 0.198472 0.182061 H\n0.821637 0.198472 0.182061 H\n0.389878 0.208915 0.303934 H\n0.610122 0.208915 0.303934 H\n0.110122 0.291085 0.803934 H\n0.889878 0.291085 0.803934 H\n0.321637 0.301528 0.682061 H\n0.678363 0.301528 0.682061 H\n0.172848 0.292138 0.986571 H\n0.827152 0.292138 0.986571 H\n0.273438 0.349360 0.563346 H\n0.726562 0.349360 0.563346 H\n0.607945 0.373921 0.039618 H\n0.392055 0.373921 0.039618 H\n0.814691 0.375721 0.484949 H\n0.185309 0.375721 0.484949 H\n0.257242 0.372437 0.924444 H\n0.742758 0.372437 0.924444 H\n0.818379 0.405960 0.664046 H\n0.181621 0.405960 0.664046 H\n0.891847 0.414703 0.131674 H\n0.108153 0.414703 0.131674 H\n0.762582 0.422313 0.243954 H\n0.237418 0.422313 0.243954 H\n0.388219 0.448703 0.366835 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