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{
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{
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{
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"structure_string": "P8 Br16 N8\n1.0\n11.919238 0.000000 0.000000\n0.000000 11.919238 0.000000\n0.000000 0.000000 6.784853\nP Br N\n8 16 8\ndirect\n0.042698 0.837994 0.948843 P\n0.337994 0.457302 0.448843 P\n0.837994 0.957302 0.051157 P\n0.457302 0.662006 0.551157 P\n0.542698 0.337994 0.551157 P\n0.162006 0.042698 0.051157 P\n0.662006 0.542698 0.448843 P\n0.957302 0.162006 0.948843 P\n0.098829 0.808659 0.643275 Br\n0.670687 0.943517 0.913538 Br\n0.401171 0.691341 0.856725 Br\n0.170687 0.443517 0.586462 Br\n0.308659 0.401171 0.143275 Br\n0.598829 0.308659 0.856725 Br\n0.808659 0.901171 0.356725 Br\n0.829313 0.556483 0.586462 Br\n0.943517 0.329313 0.086462 Br\n0.443517 0.829313 0.413538 Br\n0.556483 0.170687 0.413538 Br\n0.056483 0.670687 0.086462 Br\n0.191341 0.098829 0.356725 Br\n0.329313 0.056483 0.913538 Br\n0.901171 0.191341 0.643275 Br\n0.691341 0.598829 0.143275 Br\n0.414283 0.372029 0.568916 N\n0.372029 0.585717 0.431084 N\n0.872029 0.085717 0.068916 N\n0.585717 0.627971 0.568916 N\n0.914283 0.872029 0.931084 N\n0.127971 0.914283 0.068916 N\n0.085717 0.127971 0.931084 N\n0.627971 0.414283 0.431084 N\n",
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"formula_full": "P8 Br16 N8",
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{
"id": "mp-1204264",
"created_at": "2022-09-04T14:46:32.603259Z",
"structure_string": "In24 Ga8 Ir4 O30\n1.0\n6.935130 0.000000 0.000000\n0.000000 7.574376 0.000000\n0.000000 0.000000 19.867682\nIn Ga Ir O\n24 8 4 30\ndirect\n0.257896 0.507940 0.742164 In\n0.742104 0.507940 0.257836 In\n0.757896 0.007940 0.757836 In\n0.242104 0.007940 0.242164 In\n0.981281 0.775014 0.375371 In\n0.018719 0.775014 0.624629 In\n0.481281 0.275014 0.124629 In\n0.518719 0.275014 0.875371 In\n0.530569 0.734738 0.870928 In\n0.469431 0.734738 0.129072 In\n0.030569 0.234738 0.629072 In\n0.969431 0.234738 0.370928 In\n0.522794 0.254630 0.625743 In\n0.477206 0.254630 0.374257 In\n0.022794 0.754630 0.874257 In\n0.977206 0.754630 0.125743 In\n0.518941 0.755044 0.632705 In\n0.481059 0.755044 0.367295 In\n0.018941 0.255044 0.867295 In\n0.981059 0.255044 0.132705 In\n0.500000 0.517885 0.500000 In\n0.000000 0.017885 0.000000 In\n0.000000 0.499204 0.500000 In\n0.500000 0.999204 0.000000 In\n0.765211 0.503691 0.750709 Ga\n0.234789 0.503691 0.249291 Ga\n0.265211 0.003691 0.749291 Ga\n0.734789 0.003691 0.250709 Ga\n0.256294 0.512456 0.986298 Ga\n0.743706 0.512456 0.013702 Ga\n0.756294 0.012456 0.513702 Ga\n0.243706 0.012456 0.486298 Ga\n0.738639 0.507158 0.393112 Ir\n0.261361 0.507158 0.606888 Ir\n0.238639 0.007158 0.106888 Ir\n0.761361 0.007158 0.893112 Ir\n0.764265 0.717576 0.703760 O\n0.235735 0.717576 0.296240 O\n0.264265 0.217576 0.796240 O\n0.735735 0.217576 0.203760 O\n0.531638 0.503260 0.801003 O\n0.468362 0.503260 0.198997 O\n0.031638 0.003260 0.698997 O\n0.968362 0.003260 0.301003 O\n0.986396 0.507183 0.810367 O\n0.013604 0.507183 0.189633 O\n0.486396 0.007183 0.689633 O\n0.513604 0.007183 0.310367 O\n0.764880 0.289752 0.704836 O\n0.235120 0.289752 0.295164 O\n0.264880 0.789752 0.795164 O\n0.735120 0.789752 0.204836 O\n0.279479 0.716181 0.931324 O\n0.720521 0.716181 0.068676 O\n0.779479 0.216181 0.568676 O\n0.220521 0.216181 0.431324 O\n0.254771 0.302816 0.934437 O\n0.745229 0.302816 0.065563 O\n0.754771 0.802816 0.565563 O\n0.245229 0.802816 0.434437 O\n0.390808 0.504380 0.065543 O\n0.609192 0.504380 0.934457 O\n0.890808 0.004380 0.434457 O\n0.109192 0.004380 0.565543 O\n0.000000 0.562571 0.000000 O\n0.500000 0.062571 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Ga-In-Ir-O",
"density": 7.259070825246485,
"density_atomic": 0.06324049620434992,
"volume": 1043.635075011639,
"volume_molar": 9.522602005747347,
"formula_full": "In24 Ga8 Ir4 O30",
"formula_reduced": "In12Ga4Ir2O15",
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"updated_at": "2021-11-28T01:37:33.004000Z",
"spacegroup": 34
},
{
"id": "mp-971831",
"created_at": "2022-09-04T14:46:32.616213Z",
"structure_string": "Tm3 Th1\n1.0\n-2.503220 2.503220 4.940902\n2.503220 -2.503220 4.940902\n2.503220 2.503220 -4.940902\nTm Th\n3 1\ndirect\n0.750000 0.250000 0.500000 Tm\n0.250000 0.750000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Th\n",
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"spacegroup": 139
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{
"id": "mp-1250185",
"created_at": "2022-09-04T14:46:32.624073Z",
"structure_string": "Ca8 Mn8 Si12 O48\n1.0\n-6.006641 6.006641 5.939744\n6.006641 -6.006641 5.939744\n6.006641 6.006641 -5.939744\nCa Mn Si O\n8 8 12 48\ndirect\n0.875000 0.004180 0.629180 Ca\n0.375000 0.245820 0.370820 Ca\n0.254180 0.125000 0.629180 Ca\n0.495820 0.625000 0.370820 Ca\n0.375000 0.745820 0.870820 Ca\n0.875000 0.504180 0.129180 Ca\n0.995820 0.625000 0.870820 Ca\n0.754180 0.125000 0.129180 Ca\n0.125000 0.875000 0.250000 Mn\n0.625000 0.875000 0.250000 Mn\n0.125000 0.375000 0.250000 Mn\n0.625000 0.375000 0.250000 Mn\n0.125000 0.375000 0.750000 Mn\n0.625000 0.875000 0.750000 Mn\n0.625000 0.375000 0.750000 Mn\n0.125000 0.875000 0.750000 Mn\n0.500000 0.500000 0.000000 Si\n0.000442 0.125000 0.375442 Si\n0.000000 0.000000 0.000000 Si\n0.375000 0.999558 0.124558 Si\n0.250000 0.750000 0.500000 Si\n0.375000 0.499558 0.624558 Si\n0.875000 0.250442 0.875442 Si\n0.500442 0.125000 0.875442 Si\n0.875000 0.750442 0.375442 Si\n0.249558 0.625000 0.124558 Si\n0.750000 0.250000 0.500000 Si\n0.749558 0.625000 0.624558 Si\n0.713796 0.065978 0.446081 O\n0.615598 0.482322 0.438980 O\n0.134402 0.073381 0.366724 O\n0.318586 0.986282 0.252298 O\n0.016016 0.263718 0.832304 O\n0.517715 0.463796 0.147819 O\n0.315978 0.369897 0.852181 O\n0.732322 0.793342 0.366724 O\n0.433713 0.766016 0.252298 O\n0.426619 0.365598 0.633276 O\n0.236282 0.483984 0.167696 O\n0.017678 0.884402 0.561020 O\n0.513718 0.181414 0.747702 O\n0.316287 0.068586 0.832304 O\n0.323381 0.456658 0.438980 O\n0.036204 0.982285 0.852181 O\n0.043342 0.176619 0.561020 O\n0.130103 0.184022 0.147819 O\n0.431414 0.183713 0.167696 O\n0.619897 0.267715 0.553919 O\n0.017715 0.869897 0.053919 O\n0.706658 0.767678 0.633276 O\n0.733984 0.066287 0.747702 O\n0.232285 0.880103 0.446081 O\n0.536204 0.684022 0.053919 O\n0.634402 0.267678 0.061020 O\n0.115598 0.676619 0.133276 O\n0.931414 0.763718 0.247702 O\n0.233984 0.486282 0.667696 O\n0.732285 0.286204 0.352181 O\n0.934022 0.380103 0.647819 O\n0.517678 0.956658 0.133276 O\n0.816287 0.983984 0.247702 O\n0.823381 0.384402 0.866724 O\n0.013718 0.266016 0.332304 O\n0.232322 0.865598 0.938980 O\n0.736282 0.568586 0.752298 O\n0.933713 0.681414 0.667696 O\n0.926619 0.293342 0.061020 O\n0.213796 0.767715 0.647819 O\n0.206658 0.573381 0.938980 O\n0.119897 0.565978 0.352181 O\n0.818586 0.566287 0.332304 O\n0.630103 0.482285 0.946081 O\n0.815978 0.963796 0.946081 O\n0.543342 0.982322 0.866724 O\n0.516016 0.683713 0.752298 O\n0.434022 0.786204 0.553919 O\n",
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"formula_full": "Ca8 Mn8 Si12 O48",
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{
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"structure_string": "La8 Si4 I8 O16\n1.0\n8.582554 0.000000 0.000000\n-0.013533 8.597118 0.000000\n-1.992876 -3.722771 11.536282\nLa Si I O\n8 4 8 16\ndirect\n0.222692 0.216048 0.186648 La\n0.363424 0.715751 0.186806 La\n0.159381 0.433058 0.875084 La\n0.282654 0.934341 0.876914 La\n0.717346 0.065659 0.123086 La\n0.840619 0.566942 0.124916 La\n0.636576 0.284249 0.813194 La\n0.777308 0.783952 0.813352 La\n0.939119 0.199712 0.974567 Si\n0.451433 0.301309 0.025868 Si\n0.548567 0.698691 0.974132 Si\n0.060881 0.800288 0.025433 Si\n0.002268 0.056165 0.334913 I\n0.345047 0.437587 0.661982 I\n0.513705 0.090360 0.349965 I\n0.654953 0.562413 0.338018 I\n0.850334 0.411020 0.649445 I\n0.997732 0.943835 0.665087 I\n0.486295 0.909640 0.650035 I\n0.149666 0.588980 0.350555 I\n0.213288 0.926088 0.093577 O\n0.383608 0.245952 0.884419 O\n0.062908 0.744434 0.883938 O\n0.937092 0.255566 0.116062 O\n0.668448 0.573450 0.905054 O\n0.882036 0.857620 0.036599 O\n0.117964 0.142380 0.963401 O\n0.910763 0.361086 0.929626 O\n0.556756 0.861001 0.930100 O\n0.786712 0.073912 0.906423 O\n0.616392 0.754048 0.115581 O\n0.364305 0.641090 0.962174 O\n0.331552 0.426550 0.094946 O\n0.635695 0.358910 0.037826 O\n0.089237 0.638914 0.070374 O\n0.443244 0.138999 0.069900 O\n",
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{
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"structure_string": "Sm6 Ge26 Ru8\n1.0\n9.099267 0.000000 0.000000\n0.000000 9.099267 0.000000\n0.000000 0.000000 9.099267\nSm Ge Ru\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Sm\n0.000000 0.250000 0.500000 Sm\n0.750000 0.500000 0.000000 Sm\n0.500000 0.000000 0.250000 Sm\n0.000000 0.750000 0.500000 Sm\n0.250000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.645534 0.203557 0.500000 Ge\n0.796443 0.500000 0.645534 Ge\n0.500000 0.354466 0.796443 Ge\n0.354466 0.796443 0.500000 Ge\n0.203557 0.500000 0.354466 Ge\n0.500000 0.645534 0.203557 Ge\n0.645534 0.796443 0.500000 Ge\n0.796443 0.500000 0.354466 Ge\n0.354466 0.203557 0.500000 Ge\n0.203557 0.500000 0.645534 Ge\n0.500000 0.645534 0.796443 Ge\n0.500000 0.354466 0.203557 Ge\n0.145534 0.000000 0.703557 Ge\n0.296443 0.145534 0.000000 Ge\n0.000000 0.296443 0.854466 Ge\n0.854466 0.000000 0.296443 Ge\n0.703557 0.854466 0.000000 Ge\n0.000000 0.703557 0.145534 Ge\n0.145534 0.000000 0.296443 Ge\n0.296443 0.854466 0.000000 Ge\n0.854466 0.000000 0.703557 Ge\n0.703557 0.145534 0.000000 Ge\n0.000000 0.296443 0.145534 Ge\n0.000000 0.703557 0.854466 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Na2 Zn4 P4 O16\n1.0\n5.055205 -0.018530 -0.929872\n-2.633544 8.379211 -1.124026\n0.028681 -0.068227 8.947254\nNa Zn P O\n2 4 4 16\ndirect\n0.410326 0.698470 0.187712 Na\n0.589674 0.301530 0.812288 Na\n0.779908 0.386565 0.244170 Zn\n0.220092 0.613435 0.755830 Zn\n0.319011 0.109177 0.387755 Zn\n0.680989 0.890823 0.612245 Zn\n0.163589 0.258610 0.079751 P\n0.836411 0.741390 0.920249 P\n0.093178 0.749630 0.439948 P\n0.906822 0.250370 0.560052 P\n0.146094 0.131946 0.181829 O\n0.853906 0.868054 0.818171 O\n0.718104 0.117327 0.624140 O\n0.281896 0.882673 0.375860 O\n0.220996 0.200041 0.922639 O\n0.779004 0.799959 0.077361 O\n0.723462 0.243109 0.394818 O\n0.276538 0.756891 0.605182 O\n0.189254 0.226646 0.547591 O\n0.810746 0.773354 0.452409 O\n0.058013 0.590313 0.333367 O\n0.941987 0.409687 0.666633 O\n0.416050 0.412191 0.156219 O\n0.583950 0.587809 0.843781 O\n0.893141 0.307303 0.057265 O\n0.106859 0.692697 0.942735 O\n",
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"structure_string": "Cd4 Si2 O8\n1.0\n0.000000 4.409253 4.409253\n4.409253 0.000000 4.409253\n4.409253 4.409253 0.000000\nCd Si O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.625000 Cd\n0.125000 0.625000 0.625000 Cd\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.890124 0.890124 0.329629 O\n0.920371 0.359876 0.359876 O\n0.359876 0.359876 0.920371 O\n0.890124 0.890124 0.890124 O\n0.359876 0.920371 0.359876 O\n0.329629 0.890124 0.890124 O\n0.359876 0.359876 0.359876 O\n0.890124 0.329629 0.890124 O\n",
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}