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{
"id": "mp-759327",
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"structure_string": "Li2 Co2 Si2 O8\n1.0\n-2.788378 2.895213 3.914152\n2.788378 -2.895213 3.914152\n2.788378 2.895213 -3.914152\nLi Co Si O\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.390623 0.640623 0.750000 Si\n0.609377 0.359377 0.250000 Si\n0.260637 0.269339 0.508702 O\n0.739363 0.248065 0.008702 O\n0.266111 0.755772 0.510339 O\n0.745432 0.755772 0.989661 O\n0.260637 0.751935 0.991298 O\n0.739363 0.730661 0.491298 O\n0.733889 0.244228 0.489661 O\n0.254568 0.244228 0.010339 O\n",
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{
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"structure_string": "Sb4 Mo20 O62\n1.0\n7.408080 0.000000 0.000000\n0.000000 8.194364 0.000000\n0.000000 0.000000 20.430667\nSb Mo O\n4 20 62\ndirect\n0.679288 0.728373 0.250000 Sb\n0.672318 0.260031 0.250000 Sb\n0.672318 0.739969 0.750000 Sb\n0.679288 0.271627 0.750000 Sb\n0.995532 0.206039 0.410661 Mo\n0.003860 0.706107 0.410356 Mo\n0.498083 0.710774 0.911406 Mo\n0.223637 0.293661 0.250000 Mo\n0.003860 0.706107 0.089644 Mo\n0.995532 0.206039 0.089339 Mo\n0.003860 0.293893 0.589644 Mo\n0.003860 0.293893 0.910356 Mo\n0.231927 0.793684 0.250000 Mo\n0.506241 0.788735 0.089751 Mo\n0.506241 0.211265 0.589751 Mo\n0.498083 0.289226 0.411406 Mo\n0.995532 0.793961 0.589339 Mo\n0.498083 0.710774 0.588594 Mo\n0.231927 0.206316 0.750000 Mo\n0.506241 0.211265 0.910249 Mo\n0.995532 0.793961 0.910661 Mo\n0.498083 0.289226 0.088594 Mo\n0.506241 0.788735 0.410249 Mo\n0.223637 0.706339 0.750000 Mo\n0.739459 0.262443 0.379323 O\n0.932298 0.741996 0.999843 O\n0.451587 0.745333 0.188731 O\n0.070639 0.237725 0.683872 O\n0.742486 0.727811 0.120506 O\n0.739459 0.737557 0.879323 O\n0.258443 0.230118 0.426257 O\n0.973753 0.994209 0.408040 O\n0.228488 0.507024 0.250000 O\n0.257101 0.993811 0.750000 O\n0.019496 0.505407 0.593301 O\n0.973753 0.005791 0.591960 O\n0.522410 0.999845 0.595389 O\n0.973753 0.994209 0.091960 O\n0.973753 0.005791 0.908040 O\n0.259906 0.231179 0.926289 O\n0.446516 0.734608 0.811445 O\n0.742486 0.727811 0.379494 O\n0.715576 0.505893 0.750000 O\n0.451587 0.745333 0.311269 O\n0.019496 0.505407 0.906699 O\n0.259906 0.231179 0.573711 O\n0.739459 0.262443 0.120677 O\n0.070639 0.762275 0.183872 O\n0.066445 0.752301 0.684111 O\n0.522410 0.000155 0.404611 O\n0.259906 0.768821 0.073711 O\n0.479401 0.499370 0.913772 O\n0.258443 0.769882 0.573743 O\n0.228488 0.492976 0.750000 O\n0.932298 0.258004 0.000157 O\n0.451587 0.254667 0.688731 O\n0.446516 0.265392 0.311445 O\n0.446516 0.734608 0.688555 O\n0.932298 0.741996 0.500157 O\n0.019496 0.494593 0.406699 O\n0.566055 0.244775 0.499971 O\n0.479401 0.500630 0.086228 O\n0.066445 0.247699 0.315889 O\n0.479401 0.499370 0.586228 O\n0.019496 0.494593 0.093301 O\n0.066445 0.752301 0.815889 O\n0.259906 0.768821 0.426289 O\n0.070639 0.762275 0.316128 O\n0.742486 0.272189 0.620506 O\n0.258443 0.769882 0.926257 O\n0.522410 0.999845 0.904611 O\n0.257101 0.006189 0.250000 O\n0.715576 0.494107 0.250000 O\n0.066445 0.247699 0.184111 O\n0.479401 0.500630 0.413772 O\n0.566055 0.244775 0.000029 O\n0.446516 0.265392 0.188555 O\n0.566055 0.755225 0.999971 O\n0.739459 0.737557 0.620677 O\n0.932298 0.258004 0.499843 O\n0.258443 0.230118 0.073743 O\n0.742486 0.272189 0.879494 O\n0.566055 0.755225 0.500029 O\n0.451587 0.254667 0.811269 O\n0.070639 0.237725 0.816128 O\n0.522410 0.000155 0.095389 O\n",
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"elements": [
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"density": 4.54929193106523,
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"formula_full": "Sb4 Mo20 O62",
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"spacegroup": 28
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{
"id": "mp-569860",
"created_at": "2022-09-04T14:45:53.921806Z",
"structure_string": "Nd1 Ni2 Sn2\n1.0\n-2.207759 2.207759 5.260221\n2.207759 -2.207759 5.260221\n2.207759 2.207759 -5.260221\nNd Ni Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.635305 0.635305 0.000000 Sn\n0.364695 0.364695 0.000000 Sn\n",
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"updated_at": "2021-11-28T01:37:09.323000Z",
"spacegroup": 139
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{
"id": "mp-1046939",
"created_at": "2022-09-04T14:45:52.722584Z",
"structure_string": "Ba2 Tl2 W4 O12\n1.0\n3.890571 0.000000 0.000000\n-0.007780 3.891643 0.000000\n-1.929466 -1.932439 22.598629\nBa Tl W O\n2 2 4 12\ndirect\n0.169474 0.162913 0.326751 Ba\n0.836483 0.838169 0.672877 Ba\n0.724572 0.718226 0.451202 Tl\n0.271851 0.265692 0.547962 Tl\n0.543729 0.541162 0.082204 W\n0.390795 0.393669 0.784928 W\n0.614131 0.607698 0.215215 W\n0.457750 0.460026 0.918524 W\n0.890917 0.392951 0.785778 O\n0.041763 0.539834 0.079480 O\n0.210878 0.226954 0.440409 O\n0.458959 0.961195 0.921046 O\n0.771681 0.790881 0.559072 O\n0.614661 0.107198 0.214641 O\n0.114485 0.607166 0.215480 O\n0.347411 0.349625 0.696006 O\n0.389482 0.893242 0.785048 O\n0.541763 0.040505 0.080866 O\n0.958420 0.460575 0.919730 O\n0.658632 0.651870 0.304275 O\n",
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{
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"structure_string": "Yb4 Mn4 B16\n1.0\n3.347475 0.000000 0.000000\n0.000000 5.901099 0.000000\n0.000000 0.000000 11.426602\nYb Mn B\n4 4 16\ndirect\n0.500000 0.375650 0.151296 Yb\n0.500000 0.624350 0.848704 Yb\n0.500000 0.124350 0.651296 Yb\n0.500000 0.875650 0.348704 Yb\n0.500000 0.379065 0.421186 Mn\n0.500000 0.620935 0.578814 Mn\n0.500000 0.120935 0.921186 Mn\n0.500000 0.879065 0.078814 Mn\n0.000000 0.113161 0.046829 B\n0.000000 0.886839 0.953171 B\n0.000000 0.386839 0.546829 B\n0.000000 0.613161 0.453171 B\n0.000000 0.138373 0.466920 B\n0.000000 0.861627 0.533080 B\n0.000000 0.361627 0.966920 B\n0.000000 0.638373 0.033080 B\n0.000000 0.023153 0.190799 B\n0.000000 0.976847 0.809201 B\n0.000000 0.476847 0.690799 B\n0.000000 0.523153 0.309201 B\n0.000000 0.220579 0.317212 B\n0.000000 0.779421 0.682788 B\n0.000000 0.279421 0.817212 B\n0.000000 0.720579 0.182788 B\n",
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{
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{
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"structure_string": "Ba2 Mg12 Mn2\n1.0\n5.256602 0.000000 0.000000\n0.000000 6.790343 0.000000\n0.000000 0.000000 11.798228\nBa Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.165783 Ba\n0.500000 0.000000 0.665783 Ba\n0.500000 0.258098 0.419937 Mg\n0.500000 0.741902 0.419937 Mg\n0.000000 0.778783 0.081287 Mg\n0.000000 0.221217 0.081287 Mg\n0.000000 0.000000 0.327032 Mg\n0.000000 0.500000 0.347498 Mg\n0.500000 0.758098 0.919937 Mg\n0.500000 0.241902 0.919937 Mg\n0.000000 0.278783 0.581287 Mg\n0.000000 0.721217 0.581287 Mg\n0.000000 0.500000 0.827032 Mg\n0.000000 0.000000 0.847498 Mg\n0.500000 0.000000 0.157235 Mn\n0.500000 0.500000 0.657235 Mn\n",
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{
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{
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"structure_string": "Rb4 Tm4 N16 O60\n1.0\n11.626072 0.000000 0.000000\n0.000000 10.626601 0.000000\n0.000000 6.213088 11.002069\nRb Tm N O\n4 4 16 60\ndirect\n0.298101 0.686935 0.951312 Rb\n0.201899 0.686935 0.451312 Rb\n0.701899 0.313065 0.048688 Rb\n0.798101 0.313065 0.548688 Rb\n0.352785 0.296402 0.419180 Tm\n0.147215 0.296402 0.919180 Tm\n0.647215 0.703598 0.580820 Tm\n0.852785 0.703598 0.080820 Tm\n0.902052 0.414033 0.254280 N\n0.597948 0.414033 0.754280 N\n0.097948 0.585967 0.745720 N\n0.402052 0.585967 0.245720 N\n0.642350 0.704953 0.969028 N\n0.857650 0.704953 0.469028 N\n0.357650 0.295047 0.030972 N\n0.142350 0.295047 0.530972 N\n0.760749 0.914886 0.617923 N\n0.739251 0.914886 0.117923 N\n0.239251 0.085114 0.382077 N\n0.260749 0.085114 0.882077 N\n0.583061 0.268628 0.352916 N\n0.916939 0.268628 0.852916 N\n0.416939 0.731372 0.647084 N\n0.083061 0.731372 0.147084 N\n0.894240 0.450380 0.141765 O\n0.605760 0.450380 0.641765 O\n0.105760 0.549620 0.858235 O\n0.394240 0.549620 0.358235 O\n0.375523 0.483874 0.220663 O\n0.124477 0.483874 0.720663 O\n0.624477 0.516126 0.779337 O\n0.875523 0.516126 0.279337 O\n0.931838 0.293794 0.334415 O\n0.568162 0.293794 0.834415 O\n0.068162 0.706206 0.665585 O\n0.431838 0.706206 0.165585 O\n0.688861 0.589041 0.057589 O\n0.811139 0.589041 0.557589 O\n0.311139 0.410959 0.942411 O\n0.188861 0.410959 0.442411 O\n0.203073 0.180314 0.568818 O\n0.296927 0.180314 0.068818 O\n0.796927 0.819686 0.431182 O\n0.703073 0.819686 0.931182 O\n0.548587 0.702022 0.926324 O\n0.951413 0.702022 0.426324 O\n0.451413 0.297978 0.073676 O\n0.048587 0.297978 0.573676 O\n0.225092 0.223965 0.318109 O\n0.274908 0.223965 0.818109 O\n0.774908 0.776035 0.681891 O\n0.725092 0.776035 0.181891 O\n0.314717 0.041892 0.465729 O\n0.185283 0.041892 0.965729 O\n0.685283 0.958108 0.534271 O\n0.814717 0.958108 0.034271 O\n0.818165 0.998379 0.638504 O\n0.681835 0.998379 0.138504 O\n0.181835 0.001621 0.361496 O\n0.318165 0.001621 0.861496 O\n0.498036 0.202381 0.338551 O\n0.001964 0.202381 0.838551 O\n0.501964 0.797619 0.661449 O\n0.998036 0.797619 0.161449 O\n0.678963 0.274264 0.309579 O\n0.821037 0.274264 0.809579 O\n0.321037 0.725736 0.690421 O\n0.178963 0.725736 0.190421 O\n0.561776 0.331692 0.416633 O\n0.938224 0.331692 0.916633 O\n0.438224 0.668308 0.583367 O\n0.061776 0.668308 0.083367 O\n0.471325 0.120494 0.672062 O\n0.028675 0.120494 0.172062 O\n0.528675 0.879506 0.327938 O\n0.971325 0.879506 0.827938 O\n0.933683 0.743386 0.888645 O\n0.566317 0.743386 0.388645 O\n0.066317 0.256614 0.111355 O\n0.433683 0.256614 0.611355 O\n0.066812 0.899638 0.774156 O\n0.433188 0.899638 0.274156 O\n0.933188 0.100362 0.225844 O\n0.566812 0.100362 0.725844 O\n",
"nsites": 84,
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"elements": [
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"Tm",
"N",
"O"
],
"chemical_system": "N-O-Rb-Tm",
"density": 2.6896848579081754,
"density_atomic": 0.06179844384946558,
"volume": 1359.2575276590303,
"volume_molar": 9.74480971506223,
"formula_full": "Rb4 Tm4 N16 O60",
"formula_reduced": "RbTmN4O15",
"formula_anonymous": "ABC4D15",
"energy": -517.77240048,
"energy_per_atom": -6.163957148571429,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -517.77240048,
"band_gap": 0.5326,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:37:10.298000Z",
"spacegroup": 14
},
{
"id": "mp-1025194",
"created_at": "2022-09-04T14:45:52.743609Z",
"structure_string": "Pr2 Fe2 Si2 C1\n1.0\n2.005534 5.427621 0.000000\n-2.005534 5.427621 0.000000\n0.000000 4.349414 5.505828\nPr Fe Si C\n2 2 2 1\ndirect\n0.441094 0.441094 0.301587 Pr\n0.558906 0.558906 0.698413 Pr\n0.805350 0.805350 0.086786 Fe\n0.194650 0.194650 0.913214 Fe\n0.820359 0.820359 0.744683 Si\n0.179641 0.179641 0.255317 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"Si",
"C"
],
"chemical_system": "C-Fe-Pr-Si",
"density": 6.395942704243534,
"density_atomic": 0.05839906059692444,
"volume": 119.86494180642097,
"volume_molar": 10.312050739249655,
"formula_full": "Pr2 Fe2 Si2 C1",
"formula_reduced": "Pr2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy": -50.48714666,
"energy_per_atom": -7.212449522857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:10.470000Z",
"spacegroup": 12
},
{
"id": "mp-1177929",
"created_at": "2022-09-04T14:45:52.800710Z",
"structure_string": "Li2 Mg1 Co3 O8\n1.0\n2.866282 4.895808 0.000000\n-2.866282 4.895808 0.000000\n0.000000 3.221280 4.945848\nLi Mg Co O\n2 1 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.264167 0.264167 0.202276 O\n0.288026 0.751627 0.202094 O\n0.758639 0.758639 0.213129 O\n0.751627 0.288026 0.202094 O\n0.248373 0.711974 0.797906 O\n0.241361 0.241361 0.786871 O\n0.711974 0.248373 0.797906 O\n0.735833 0.735833 0.797724 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mg-O",
"density": 4.103043288228653,
"density_atomic": 0.10085884277637425,
"volume": 138.8078587322384,
"volume_molar": 5.970860456283821,
"formula_full": "Li2 Mg1 Co3 O8",
"formula_reduced": "Li2MgCo3O8",
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"spacegroup": 12
},
{
"id": "mp-29483",
"created_at": "2022-09-04T14:45:52.750983Z",
"structure_string": "Mg4 In4 Br12\n1.0\n4.010462 0.000000 0.000000\n0.000000 9.642312 0.000000\n0.000000 0.000000 15.658998\nMg In Br\n4 4 12\ndirect\n0.250000 0.161497 0.553269 Mg\n0.750000 0.838503 0.446731 Mg\n0.250000 0.661497 0.946731 Mg\n0.750000 0.338503 0.053269 Mg\n0.250000 0.471573 0.324419 In\n0.750000 0.528427 0.675581 In\n0.250000 0.971573 0.175581 In\n0.750000 0.028427 0.824419 In\n0.750000 0.479938 0.900873 Br\n0.250000 0.520062 0.099127 Br\n0.750000 0.979938 0.599127 Br\n0.250000 0.020062 0.400873 Br\n0.750000 0.825117 0.002581 Br\n0.250000 0.174883 0.997419 Br\n0.750000 0.325117 0.497419 Br\n0.250000 0.674883 0.502581 Br\n0.750000 0.226173 0.206569 Br\n0.250000 0.773827 0.793431 Br\n0.750000 0.726173 0.293431 Br\n0.250000 0.273827 0.706569 Br\n",
"nsites": 20,
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"elements": [
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"In",
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],
"chemical_system": "Br-In-Mg",
"density": 4.155465016565667,
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"volume": 605.5354236290152,
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"formula_full": "Mg4 In4 Br12",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:09.377000Z",
"spacegroup": 62
}
]
}