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{
"id": "mp-776223",
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"structure_string": "Li2 Co4 P6 O24\n1.0\n8.391702 0.000000 0.000000\n-4.188557 7.290691 0.000000\n-4.180679 -2.446734 7.556150\nLi Co P O\n2 4 6 24\ndirect\n0.185086 0.263271 0.861696 Li\n0.814914 0.736729 0.138304 Li\n0.714178 0.853405 0.571353 Co\n0.297956 0.663418 0.943373 Co\n0.702044 0.336582 0.056627 Co\n0.285822 0.146595 0.428647 Co\n0.500052 0.537668 0.750710 P\n0.789343 0.251877 0.749906 P\n0.213983 0.964458 0.749366 P\n0.786017 0.035542 0.250634 P\n0.210657 0.748123 0.250094 P\n0.499948 0.462332 0.249290 P\n0.319219 0.463977 0.082855 O\n0.628252 0.833954 0.108209 O\n0.264375 0.776598 0.103479 O\n0.327053 0.505880 0.792064 O\n0.611196 0.737156 0.726934 O\n0.387628 0.377113 0.583377 O\n0.862324 0.118401 0.735887 O\n0.970394 0.464302 0.798200 O\n0.293936 0.832111 0.802464 O\n0.810428 0.011056 0.429047 O\n0.011591 0.120831 0.277133 O\n0.422019 0.807169 0.423513 O\n0.577981 0.192831 0.576487 O\n0.988409 0.879169 0.722867 O\n0.189572 0.988944 0.570953 O\n0.706064 0.167889 0.197536 O\n0.029606 0.535698 0.201800 O\n0.137676 0.881599 0.264113 O\n0.612372 0.622887 0.416623 O\n0.388804 0.262844 0.273066 O\n0.672947 0.494120 0.207936 O\n0.735625 0.223402 0.896521 O\n0.371748 0.166046 0.891791 O\n0.680781 0.536023 0.917145 O\n",
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"spacegroup": 2
},
{
"id": "mp-1228923",
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"structure_string": "Al1 Cr2\n1.0\n-1.450336 -1.514979 1.514979\n-1.450336 1.514979 -1.514979\n-1.450336 -4.316064 -4.316064\nAl Cr\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.326135 0.326135 0.347730 Cr\n0.673865 0.673865 0.652270 Cr\n",
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"formula_full": "Al1 Cr2",
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"updated_at": "2021-11-28T01:36:57.914000Z",
"spacegroup": 69
},
{
"id": "mp-1189582",
"created_at": "2022-09-04T14:45:29.662440Z",
"structure_string": "Y10 Ni4 Bi2\n1.0\n-3.856727 3.856727 6.826657\n3.856727 -3.856727 6.826657\n3.856727 3.856727 -6.826657\nY Ni Bi\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.018760 0.518760 0.809945 Y\n0.708814 0.208814 0.190055 Y\n0.518760 0.708814 0.500000 Y\n0.208814 0.018760 0.500000 Y\n0.981240 0.481240 0.190055 Y\n0.291186 0.791186 0.809945 Y\n0.481240 0.291186 0.500000 Y\n0.791186 0.981240 0.500000 Y\n0.368058 0.868058 0.236115 Ni\n0.631942 0.131942 0.763885 Ni\n0.868058 0.631942 0.500000 Ni\n0.131942 0.368058 0.500000 Ni\n0.750000 0.750000 0.000000 Bi\n0.250000 0.250000 0.000000 Bi\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.30331873686634,
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"volume": 406.16815521045663,
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"formula_full": "Y10 Ni4 Bi2",
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"formula_anonymous": "AB2C5",
"energy": -102.91039412,
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"updated_at": "2021-11-28T01:36:56.458000Z",
"spacegroup": 140
},
{
"id": "mp-1112166",
"created_at": "2022-09-04T14:45:29.672193Z",
"structure_string": "Cs2 Rb1 Ru1 F6\n1.0\n0.000000 4.723774 4.723774\n4.723774 0.000000 4.723774\n4.723774 4.723774 0.000000\nCs Rb Ru F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ru\n0.784787 0.215213 0.215213 F\n0.215213 0.215213 0.784787 F\n0.215213 0.784787 0.784787 F\n0.215213 0.784787 0.215213 F\n0.784787 0.215213 0.784787 F\n0.784787 0.784787 0.215213 F\n",
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"elements": [
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"density": 4.460960024052785,
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"formula_full": "Cs2 Rb1 Ru1 F6",
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{
"id": "mp-17259",
"created_at": "2022-09-04T14:45:29.677119Z",
"structure_string": "Na4 Sr4 Cr4 F24\n1.0\n9.364799 0.000000 0.000000\n0.000000 5.681651 0.000000\n0.000000 0.635698 9.824365\nNa Sr Cr F\n4 4 4 24\ndirect\n0.047047 0.277390 0.397619 Na\n0.547047 0.722610 0.102381 Na\n0.952953 0.722610 0.602381 Na\n0.452953 0.277390 0.897619 Na\n0.326959 0.765119 0.490642 Sr\n0.826959 0.234881 0.009358 Sr\n0.673041 0.234881 0.509358 Sr\n0.173041 0.765119 0.990642 Sr\n0.918140 0.768568 0.264242 Cr\n0.418140 0.231432 0.235758 Cr\n0.081860 0.231432 0.735758 Cr\n0.581860 0.768568 0.764242 Cr\n0.024994 0.001103 0.148575 F\n0.524994 0.998897 0.351425 F\n0.975006 0.998897 0.851425 F\n0.475006 0.001103 0.648575 F\n0.682987 0.526718 0.873684 F\n0.182987 0.473282 0.626316 F\n0.317013 0.473282 0.126316 F\n0.817013 0.526718 0.373684 F\n0.912314 0.319985 0.625748 F\n0.412314 0.680015 0.874252 F\n0.087686 0.680015 0.374252 F\n0.587686 0.319985 0.125748 F\n0.528610 0.533365 0.636911 F\n0.028610 0.466635 0.863089 F\n0.471390 0.466635 0.363089 F\n0.971390 0.533365 0.136911 F\n0.241030 0.135888 0.850132 F\n0.741030 0.864112 0.649868 F\n0.758970 0.864112 0.149868 F\n0.258970 0.135888 0.350132 F\n0.628331 0.004625 0.892301 F\n0.128331 0.995375 0.607699 F\n0.371669 0.995375 0.107699 F\n0.871669 0.004625 0.392301 F\n",
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"density_atomic": 0.0688691936041824,
"volume": 522.7300933259909,
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"formula_full": "Na4 Sr4 Cr4 F24",
"formula_reduced": "NaSrCrF6",
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},
{
"id": "mp-1213246",
"created_at": "2022-09-04T14:45:29.696576Z",
"structure_string": "Eu4 Ni2 Ru2 O12\n1.0\n5.698916 0.000000 0.000000\n0.000000 5.467586 0.000000\n0.000000 5.445211 7.815048\nEu Ni Ru O\n4 2 2 12\ndirect\n0.059583 0.734686 0.751291 Eu\n0.940417 0.265314 0.248709 Eu\n0.559583 0.265314 0.748709 Eu\n0.440417 0.734686 0.251291 Eu\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.472774 0.847002 0.745798 O\n0.527226 0.152998 0.254202 O\n0.972774 0.152998 0.754202 O\n0.027226 0.847002 0.245798 O\n0.791523 0.758053 0.550130 O\n0.208477 0.241947 0.449870 O\n0.291523 0.241947 0.949870 O\n0.708477 0.758053 0.050130 O\n0.304630 0.657946 0.545657 O\n0.695370 0.342054 0.454343 O\n0.804630 0.342054 0.954343 O\n0.195370 0.657946 0.045657 O\n",
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],
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{
"id": "mp-723036",
"created_at": "2022-09-04T14:45:33.793688Z",
"structure_string": "Fe4 H64 C16 S16 N32 Cl8\n1.0\n13.784539 0.000000 0.000000\n0.000000 13.784539 0.000000\n0.000000 0.000000 9.175493\nFe H C S N Cl\n4 64 16 16 32 8\ndirect\n0.250000 0.250000 0.750000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.750000 0.250000 Fe\n0.750000 0.250000 0.250000 Fe\n0.918784 0.056742 0.737824 H\n0.081216 0.943258 0.737824 H\n0.443258 0.418784 0.237824 H\n0.556742 0.581216 0.237824 H\n0.581216 0.443258 0.762176 H\n0.418784 0.556742 0.762176 H\n0.056742 0.081216 0.262176 H\n0.943258 0.918784 0.262176 H\n0.857793 0.137300 0.620029 H\n0.142207 0.862700 0.620029 H\n0.362700 0.357793 0.120029 H\n0.637300 0.642207 0.120029 H\n0.642207 0.362700 0.879971 H\n0.357793 0.637300 0.879971 H\n0.137300 0.142207 0.379971 H\n0.862700 0.857793 0.379971 H\n0.943351 0.251240 0.489108 H\n0.056649 0.748760 0.489108 H\n0.248760 0.443351 0.989108 H\n0.751240 0.556649 0.989108 H\n0.556649 0.248760 0.010892 H\n0.443351 0.751240 0.010892 H\n0.251240 0.056649 0.510892 H\n0.748760 0.943351 0.510892 H\n0.065808 0.271216 0.532465 H\n0.934192 0.728784 0.532465 H\n0.228784 0.565808 0.032465 H\n0.771216 0.434192 0.032465 H\n0.434192 0.228784 0.967535 H\n0.565808 0.771216 0.967535 H\n0.271216 0.934192 0.467535 H\n0.728784 0.065808 0.467535 H\n0.328928 0.857972 0.824564 H\n0.671072 0.142028 0.824564 H\n0.642028 0.828928 0.324564 H\n0.357972 0.171072 0.324564 H\n0.171072 0.642028 0.675436 H\n0.828928 0.357972 0.675436 H\n0.857972 0.671072 0.175436 H\n0.142028 0.328928 0.175436 H\n0.405690 0.915130 0.698094 H\n0.594310 0.084870 0.698094 H\n0.584870 0.905690 0.198094 H\n0.415130 0.094310 0.198094 H\n0.094310 0.584870 0.801906 H\n0.905690 0.415130 0.801906 H\n0.915130 0.594310 0.301906 H\n0.084870 0.405690 0.301906 H\n0.247777 0.079661 0.974239 H\n0.752223 0.920339 0.974239 H\n0.420339 0.747777 0.474239 H\n0.579661 0.252223 0.474239 H\n0.252223 0.420339 0.525761 H\n0.747777 0.579661 0.525761 H\n0.079661 0.752223 0.025761 H\n0.920339 0.247777 0.025761 H\n0.244557 0.952302 0.993993 H\n0.755443 0.047698 0.993993 H\n0.547698 0.744557 0.493993 H\n0.452302 0.255443 0.493993 H\n0.255443 0.547698 0.506007 H\n0.744557 0.452302 0.506007 H\n0.952302 0.755443 0.006007 H\n0.047698 0.244557 0.006007 H\n0.002432 0.164544 0.651178 C\n0.997568 0.835456 0.651178 C\n0.335456 0.502432 0.151178 C\n0.664544 0.497568 0.151178 C\n0.497568 0.335456 0.848822 C\n0.502432 0.664544 0.848822 C\n0.164544 0.997568 0.348822 C\n0.835456 0.002432 0.348822 C\n0.325475 0.007229 0.822232 C\n0.674525 0.992771 0.822232 C\n0.492771 0.825475 0.322232 C\n0.507229 0.174525 0.322232 C\n0.174525 0.492771 0.677768 C\n0.825475 0.507229 0.677768 C\n0.007229 0.674525 0.177768 C\n0.992771 0.325475 0.177768 C\n0.104484 0.132633 0.748300 S\n0.895516 0.867367 0.748300 S\n0.367367 0.604484 0.248300 S\n0.632633 0.395516 0.248300 S\n0.395516 0.367367 0.751700 S\n0.604484 0.632633 0.751700 S\n0.132633 0.895516 0.251700 S\n0.867367 0.104484 0.251700 S\n0.365252 0.110074 0.733477 S\n0.634748 0.889926 0.733477 S\n0.389926 0.865252 0.233477 S\n0.610074 0.134748 0.233477 S\n0.134748 0.389926 0.766523 S\n0.865252 0.610074 0.766523 S\n0.110074 0.634748 0.266523 S\n0.889926 0.365252 0.266523 S\n0.918872 0.118359 0.676794 N\n0.081128 0.881641 0.676794 N\n0.381641 0.418872 0.176794 N\n0.618359 0.581128 0.176794 N\n0.581128 0.381641 0.823206 N\n0.418872 0.618359 0.823206 N\n0.118359 0.081128 0.323206 N\n0.881641 0.918872 0.323206 N\n0.003248 0.234125 0.549612 N\n0.996752 0.765875 0.549612 N\n0.265875 0.503248 0.049612 N\n0.734125 0.496752 0.049612 N\n0.496752 0.265875 0.950388 N\n0.503248 0.734125 0.950388 N\n0.234125 0.996752 0.450388 N\n0.765875 0.003248 0.450388 N\n0.352099 0.919607 0.773016 N\n0.647901 0.080393 0.773016 N\n0.580393 0.852099 0.273016 N\n0.419607 0.147901 0.273016 N\n0.147901 0.580393 0.726984 N\n0.852099 0.419607 0.726984 N\n0.919607 0.647901 0.226984 N\n0.080393 0.352099 0.226984 N\n0.267661 0.012369 0.938429 N\n0.732339 0.987631 0.938429 N\n0.487631 0.767661 0.438429 N\n0.512369 0.232339 0.438429 N\n0.232339 0.487631 0.561571 N\n0.767661 0.512369 0.561571 N\n0.012369 0.732339 0.061571 N\n0.987631 0.267661 0.061571 N\n0.249590 0.240679 0.027659 Cl\n0.750410 0.759321 0.027659 Cl\n0.259321 0.749590 0.527659 Cl\n0.740679 0.250410 0.527659 Cl\n0.250410 0.259321 0.472341 Cl\n0.749590 0.740679 0.472341 Cl\n0.240679 0.750410 0.972341 Cl\n0.759321 0.249590 0.972341 Cl\n",
"nsites": 140,
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"elements": [
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{
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