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{
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"results": [
{
"id": "mp-736272",
"created_at": "2022-09-04T14:45:11.567652Z",
"structure_string": "Hg2 H32 C12 N8 Cl4\n1.0\n4.700591 4.414577 0.000000\n-4.700591 4.414577 0.000000\n0.000000 1.361784 16.413568\nHg H C N Cl\n2 32 12 8 4\ndirect\n0.190867 0.809133 0.250000 Hg\n0.809133 0.190867 0.750000 Hg\n0.745570 0.072050 0.162883 H\n0.072050 0.745570 0.662883 H\n0.254430 0.927950 0.837117 H\n0.927950 0.254430 0.337117 H\n0.937773 0.248817 0.132251 H\n0.248817 0.937773 0.632251 H\n0.062227 0.751183 0.867749 H\n0.751183 0.062227 0.367749 H\n0.801810 0.127670 0.060480 H\n0.127670 0.801810 0.560480 H\n0.198190 0.872330 0.939520 H\n0.872330 0.198190 0.439520 H\n0.611641 0.667844 0.064474 H\n0.667844 0.611641 0.564474 H\n0.388359 0.332156 0.935526 H\n0.332156 0.388359 0.435526 H\n0.614635 0.402404 0.179983 H\n0.402404 0.614635 0.679983 H\n0.385365 0.597596 0.820017 H\n0.597596 0.385365 0.320017 H\n0.494590 0.292381 0.097477 H\n0.292381 0.494590 0.597477 H\n0.505410 0.707619 0.902523 H\n0.707619 0.505410 0.402523 H\n0.752750 0.508489 0.999221 H\n0.508489 0.752750 0.499221 H\n0.247250 0.491511 0.000779 H\n0.491511 0.247250 0.500779 H\n0.871352 0.617282 0.083825 H\n0.617282 0.871352 0.583825 H\n0.128648 0.382718 0.916175 H\n0.382718 0.128648 0.416175 H\n0.213428 0.877316 0.126111 C\n0.877316 0.213428 0.626111 C\n0.786572 0.122684 0.873889 C\n0.122684 0.786572 0.373889 C\n0.642925 0.359972 0.116962 C\n0.359972 0.642925 0.616962 C\n0.357075 0.640028 0.883038 C\n0.640028 0.357075 0.383038 C\n0.725857 0.548134 0.062676 C\n0.548134 0.725857 0.562676 C\n0.274143 0.451866 0.937324 C\n0.451866 0.274143 0.437324 C\n0.224521 0.913717 0.055598 N\n0.913717 0.224521 0.555598 N\n0.775479 0.086283 0.944402 N\n0.086283 0.775479 0.444402 N\n0.792282 0.190717 0.117148 N\n0.190717 0.792282 0.617148 N\n0.207718 0.809283 0.882852 N\n0.809283 0.207718 0.382852 N\n0.646378 0.856072 0.262447 Cl\n0.856072 0.646378 0.762447 Cl\n0.353622 0.143928 0.737553 Cl\n0.143928 0.353622 0.237553 Cl\n",
"nsites": 58,
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"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 2.0267455586735186,
"density_atomic": 0.08514388021496354,
"volume": 681.1998684293794,
"volume_molar": 7.072899126508971,
"formula_full": "Hg2 H32 C12 N8 Cl4",
"formula_reduced": "HgH16C6(N2Cl)2",
"formula_anonymous": "AB2C4D6E16",
"energy": -311.17285166,
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"band_gap": 3.7758,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.347000Z",
"spacegroup": 15
},
{
"id": "mp-570480",
"created_at": "2022-09-04T14:45:11.627790Z",
"structure_string": "Tc8 Br32\n1.0\n6.482693 0.000000 0.000000\n0.000000 13.649831 0.000000\n0.000000 0.000000 15.995966\nTc Br\n8 32\ndirect\n0.401950 0.629354 0.183023 Tc\n0.598050 0.370646 0.816977 Tc\n0.901950 0.870646 0.816977 Tc\n0.598050 0.129354 0.316977 Tc\n0.401950 0.870646 0.683023 Tc\n0.098050 0.129354 0.183023 Tc\n0.901950 0.629354 0.316977 Tc\n0.098050 0.370646 0.683023 Tc\n0.271312 0.474745 0.804445 Br\n0.760586 0.982340 0.919802 Br\n0.541262 0.758704 0.580005 Br\n0.076191 0.733605 0.196246 Br\n0.760586 0.517660 0.419802 Br\n0.239414 0.482340 0.580198 Br\n0.041262 0.741296 0.419995 Br\n0.239414 0.017660 0.080198 Br\n0.923809 0.233605 0.303754 Br\n0.958738 0.258704 0.580005 Br\n0.923809 0.266395 0.803754 Br\n0.076191 0.766395 0.696246 Br\n0.728688 0.525255 0.195555 Br\n0.458738 0.258704 0.919995 Br\n0.576191 0.733605 0.303754 Br\n0.260586 0.517660 0.080198 Br\n0.423809 0.233605 0.196246 Br\n0.458738 0.241296 0.419995 Br\n0.228688 0.974745 0.804445 Br\n0.541262 0.741296 0.080005 Br\n0.041262 0.758704 0.919995 Br\n0.739414 0.017660 0.419802 Br\n0.958738 0.241296 0.080005 Br\n0.271312 0.025255 0.304445 Br\n0.771312 0.474745 0.695555 Br\n0.576191 0.766395 0.803754 Br\n0.728688 0.974745 0.695555 Br\n0.771312 0.025255 0.195555 Br\n0.228688 0.525255 0.304445 Br\n0.260586 0.982340 0.580198 Br\n0.739414 0.482340 0.919802 Br\n0.423809 0.266395 0.696246 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tc",
"Br"
],
"chemical_system": "Br-Tc",
"density": 3.9194308963242803,
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"volume": 1415.4456627620568,
"volume_molar": 21.310032548211492,
"formula_full": "Tc8 Br32",
"formula_reduced": "TcBr4",
"formula_anonymous": "AB4",
"energy": -163.83372602000003,
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"band_gap": 0.4588,
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"updated_at": "2021-11-28T01:36:52.649000Z",
"spacegroup": 61
},
{
"id": "mp-1201560",
"created_at": "2022-09-04T14:45:11.630194Z",
"structure_string": "P28 Pb4\n1.0\n6.913400 0.000000 0.000000\n0.000000 9.818248 0.000000\n0.000000 6.826461 10.644164\nP Pb\n28 4\ndirect\n0.620686 0.913704 0.636126 P\n0.120686 0.086296 0.863874 P\n0.379314 0.086296 0.363874 P\n0.879314 0.913704 0.136126 P\n0.580630 0.899042 0.911860 P\n0.080630 0.100958 0.588140 P\n0.419370 0.100958 0.088140 P\n0.919370 0.899042 0.411860 P\n0.927588 0.861879 0.702130 P\n0.427588 0.138121 0.797870 P\n0.072412 0.138121 0.297870 P\n0.572412 0.861879 0.202130 P\n0.074177 0.765297 0.598676 P\n0.574177 0.234703 0.901324 P\n0.925823 0.234703 0.401324 P\n0.425823 0.765297 0.098676 P\n0.585994 0.551007 0.912215 P\n0.085994 0.448993 0.587785 P\n0.414006 0.448993 0.087785 P\n0.914006 0.551007 0.412215 P\n0.902354 0.541258 0.680302 P\n0.402354 0.458742 0.819698 P\n0.097646 0.458742 0.319698 P\n0.597646 0.541258 0.180302 P\n0.945097 0.206097 0.689880 P\n0.445097 0.793903 0.810120 P\n0.054903 0.793903 0.310120 P\n0.554903 0.206097 0.189880 P\n0.521433 0.700095 0.555577 Pb\n0.021433 0.299905 0.944423 Pb\n0.478567 0.299905 0.444423 Pb\n0.978567 0.700095 0.055577 Pb\n",
"nsites": 32,
"nelements": 2,
"elements": [
"P",
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],
"chemical_system": "P-Pb",
"density": 3.898113096680087,
"density_atomic": 0.04429071975273373,
"volume": 722.4989835037595,
"volume_molar": 13.596845555051743,
"formula_full": "P28 Pb4",
"formula_reduced": "P7Pb",
"formula_anonymous": "AB7",
"energy": -166.5469538,
"energy_per_atom": -5.20459230625,
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"updated_at": "2021-11-28T01:36:52.070000Z",
"spacegroup": 14
},
{
"id": "mp-3118",
"created_at": "2022-09-04T14:45:11.692437Z",
"structure_string": "Mg6 Te2 O12\n1.0\n4.299857 -4.350386 0.000000\n4.299857 4.350386 0.000000\n-0.101652 0.000000 6.115906\nMg Te O\n6 2 12\ndirect\n0.751897 0.446731 0.935808 Mg\n0.446731 0.935808 0.751897 Mg\n0.064192 0.248103 0.553269 Mg\n0.553269 0.064192 0.248103 Mg\n0.248103 0.553269 0.064192 Mg\n0.935808 0.751897 0.446731 Mg\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.544264 0.409520 0.197896 O\n0.197896 0.544264 0.409520 O\n0.409520 0.197896 0.544264 O\n0.455736 0.590480 0.802104 O\n0.802104 0.455736 0.590480 O\n0.590480 0.802104 0.455736 O\n0.073511 0.931307 0.698085 O\n0.698085 0.073511 0.931307 O\n0.068693 0.301915 0.926489 O\n0.301915 0.926489 0.068693 O\n0.926489 0.068693 0.301915 O\n0.931307 0.698085 0.073511 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Te",
"density": 4.3037584250627825,
"density_atomic": 0.08740924983565773,
"volume": 228.80873634773147,
"volume_molar": 6.889592087018836,
"formula_full": "Mg6 Te2 O12",
"formula_reduced": "Mg3TeO6",
"formula_anonymous": "AB3C6",
"energy": -126.24175473,
"energy_per_atom": -6.3120877365,
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"updated_at": "2021-11-28T01:36:53.690000Z",
"spacegroup": 148
},
{
"id": "mp-1181849",
"created_at": "2022-09-04T14:45:11.569454Z",
"structure_string": "K8 Cu2 I4 O40\n1.0\n10.779151 0.000000 0.000000\n0.000000 9.138095 0.000000\n0.000000 7.356988 10.715553\nK Cu I O\n8 2 4 40\ndirect\n0.183245 0.419525 0.797577 K\n0.316755 0.419525 0.297577 K\n0.816755 0.580475 0.202423 K\n0.683245 0.580475 0.702423 K\n0.425412 0.987021 0.187852 K\n0.074588 0.987021 0.687852 K\n0.574588 0.012979 0.812148 K\n0.925412 0.012979 0.312148 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.241435 0.924064 0.477749 I\n0.258565 0.924064 0.977749 I\n0.758565 0.075936 0.522251 I\n0.741435 0.075936 0.022251 I\n0.463013 0.449350 0.959033 O\n0.036987 0.449350 0.459033 O\n0.536987 0.550650 0.040967 O\n0.963013 0.550650 0.540967 O\n0.296269 0.485894 0.584177 O\n0.203731 0.485894 0.084177 O\n0.703731 0.514106 0.415823 O\n0.796269 0.514106 0.915823 O\n0.144606 0.757536 0.606875 O\n0.355394 0.757536 0.106875 O\n0.855394 0.242464 0.393125 O\n0.644606 0.242464 0.893125 O\n0.392839 0.043939 0.375023 O\n0.107161 0.043939 0.875023 O\n0.607161 0.956061 0.624977 O\n0.892839 0.956061 0.124977 O\n0.129286 0.861289 0.100345 O\n0.370714 0.861289 0.600345 O\n0.870714 0.138711 0.899655 O\n0.629286 0.138711 0.399655 O\n0.191493 0.891391 0.358734 O\n0.308507 0.891391 0.858734 O\n0.808507 0.108609 0.641266 O\n0.691493 0.108609 0.141266 O\n0.329569 0.125001 0.946091 O\n0.170431 0.125001 0.446091 O\n0.670431 0.874999 0.053909 O\n0.829569 0.874999 0.553909 O\n0.003853 0.458404 0.975468 O\n0.496147 0.458404 0.475468 O\n0.996147 0.541596 0.024532 O\n0.503853 0.541596 0.524532 O\n0.439493 0.567109 0.847004 O\n0.060507 0.567109 0.347004 O\n0.560507 0.432891 0.152996 O\n0.939493 0.432891 0.652996 O\n0.218308 0.400691 0.035840 O\n0.281692 0.400691 0.535840 O\n0.781692 0.599309 0.964160 O\n0.718308 0.599309 0.464160 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 2.4974708895115807,
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"volume": 1055.4916772623908,
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"formula_full": "K8 Cu2 I4 O40",
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"spacegroup": 14
},
{
"id": "mp-744386",
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"structure_string": "Al9 Fe2 Si4 H1 O24\n1.0\n8.408358 3.900131 0.000000\n-8.408358 3.900131 0.000000\n0.000000 0.104890 5.781151\nAl Fe Si H O\n9 2 4 1 24\ndirect\n0.672013 0.327987 0.000000 Al\n0.327987 0.672013 0.000000 Al\n0.674543 0.325457 0.500000 Al\n0.325457 0.674543 0.500000 Al\n0.855613 0.681684 0.735308 Al\n0.681684 0.855613 0.735308 Al\n0.144387 0.318316 0.264692 Al\n0.318316 0.144387 0.264692 Al\n0.000000 0.000000 0.000000 Al\n0.361284 0.361284 0.734290 Fe\n0.638716 0.638716 0.265710 Fe\n0.967597 0.303363 0.760930 Si\n0.303363 0.967597 0.760930 Si\n0.032403 0.696637 0.239070 Si\n0.696637 0.032403 0.239070 Si\n0.000000 0.000000 0.500000 H\n0.230413 0.230413 0.045602 O\n0.769587 0.769587 0.954398 O\n0.178832 0.178832 0.472453 O\n0.821168 0.821168 0.527547 O\n0.098749 0.421972 0.986636 O\n0.421972 0.098749 0.986636 O\n0.901251 0.578028 0.013364 O\n0.578028 0.901251 0.013364 O\n0.586704 0.907028 0.478402 O\n0.907028 0.586704 0.478402 O\n0.413296 0.092972 0.521598 O\n0.092972 0.413296 0.521598 O\n0.910726 0.094923 0.779618 O\n0.094923 0.910726 0.779618 O\n0.089274 0.905077 0.220382 O\n0.905077 0.089274 0.220382 O\n0.771384 0.273872 0.750914 O\n0.273872 0.771384 0.750914 O\n0.228616 0.726128 0.249086 O\n0.726128 0.228616 0.249086 O\n0.625263 0.430380 0.742514 O\n0.430380 0.625263 0.742514 O\n0.374737 0.569620 0.257486 O\n0.569620 0.374737 0.257486 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Al9 Fe2 Si4 H1 O24",
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"energy": -317.01720366,
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{
"id": "mp-1208131",
"created_at": "2022-09-04T14:45:11.573098Z",
"structure_string": "Tl4 Pb4 F28\n1.0\n0.000000 5.663017 0.000000\n8.189917 0.000000 -4.071637\n-8.014512 0.000000 -8.265564\nTl Pb F\n4 4 28\ndirect\n0.741877 0.918560 0.737357 Tl\n0.258123 0.081440 0.262643 Tl\n0.241877 0.581440 0.762643 Tl\n0.758123 0.418560 0.237357 Tl\n0.242983 0.231329 0.959063 Pb\n0.757017 0.768671 0.040937 Pb\n0.742983 0.268671 0.540937 Pb\n0.257017 0.731329 0.459063 Pb\n0.048021 0.884332 0.591544 F\n0.951979 0.115668 0.408456 F\n0.548021 0.615668 0.908456 F\n0.451979 0.384332 0.091544 F\n0.542251 0.128581 0.856890 F\n0.457749 0.871419 0.143110 F\n0.042251 0.371419 0.643110 F\n0.957749 0.628581 0.356890 F\n0.041406 0.076950 0.819208 F\n0.958594 0.923050 0.180792 F\n0.541406 0.423050 0.680792 F\n0.458594 0.576950 0.319208 F\n0.226299 0.383061 0.856818 F\n0.773701 0.616939 0.143182 F\n0.726299 0.116939 0.643182 F\n0.273701 0.883061 0.356818 F\n0.073208 0.671576 0.950984 F\n0.926792 0.328424 0.049016 F\n0.573208 0.828424 0.549016 F\n0.426792 0.171576 0.450984 F\n0.263954 0.569833 0.553869 F\n0.736046 0.430167 0.446131 F\n0.763954 0.930167 0.946131 F\n0.236046 0.069833 0.053869 F\n0.409937 0.803183 0.767881 F\n0.590063 0.196817 0.232119 F\n0.909937 0.696817 0.732119 F\n0.090063 0.303183 0.267881 F\n",
"nsites": 36,
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"volume": 568.1504865531962,
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"formula_full": "Tl4 Pb4 F28",
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