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{
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"results": [
{
"id": "mp-757038",
"created_at": "2022-09-04T14:48:19.816863Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.249698 0.000000 0.000000\n0.000000 7.851193 0.000000\n0.000000 0.000000 8.657022\nLi Si Bi O\n4 4 4 16\ndirect\n0.974681 0.779183 0.081539 Li\n0.974681 0.279183 0.418461 Li\n0.474681 0.720817 0.581539 Li\n0.474681 0.220817 0.918461 Li\n0.986347 0.236515 0.079217 Si\n0.986347 0.736515 0.420783 Si\n0.486347 0.263485 0.579217 Si\n0.486347 0.763485 0.920783 Si\n0.452729 0.475380 0.271397 Bi\n0.452729 0.975380 0.228603 Bi\n0.952729 0.024620 0.771397 Bi\n0.952729 0.524620 0.728603 Bi\n0.345751 0.731464 0.091333 O\n0.259128 0.343311 0.080749 O\n0.071736 0.032834 0.081763 O\n0.792967 0.280380 0.221051 O\n0.792967 0.780380 0.278949 O\n0.071736 0.532834 0.418237 O\n0.259128 0.843311 0.419251 O\n0.345751 0.231464 0.408667 O\n0.845751 0.768536 0.591333 O\n0.759128 0.156689 0.580749 O\n0.571736 0.467166 0.581763 O\n0.292967 0.219620 0.721051 O\n0.292967 0.719620 0.778949 O\n0.571736 0.967166 0.918237 O\n0.759128 0.656689 0.919251 O\n0.845751 0.268536 0.908667 O\n",
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"formula_full": "Li4 Si4 Bi4 O16",
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"spacegroup": 33
},
{
"id": "mp-860928",
"created_at": "2022-09-04T14:48:19.751335Z",
"structure_string": "Li12 Mn8 P12 O48\n1.0\n4.322181 8.071678 0.000000\n-4.322181 8.071678 0.000000\n0.000000 8.055575 14.471388\nLi Mn P O\n12 8 12 48\ndirect\n0.498036 0.739560 0.841676 Li\n0.063064 0.234191 0.428332 Li\n0.639047 0.360953 0.750000 Li\n0.765809 0.936936 0.071668 Li\n0.260440 0.501964 0.658324 Li\n0.000000 0.500000 0.000000 Li\n0.739560 0.498036 0.341676 Li\n0.234191 0.063064 0.928332 Li\n0.360953 0.639047 0.250000 Li\n0.936936 0.765809 0.571668 Li\n0.501964 0.260440 0.158324 Li\n0.500000 0.000000 0.500000 Li\n0.213897 0.709888 0.030501 Mn\n0.860530 0.794310 0.335076 Mn\n0.205690 0.139470 0.164924 Mn\n0.290112 0.786103 0.469499 Mn\n0.709888 0.213897 0.530501 Mn\n0.794310 0.860530 0.835076 Mn\n0.139470 0.205690 0.664924 Mn\n0.786103 0.290112 0.969499 Mn\n0.020716 0.976201 0.867838 P\n0.050475 0.542972 0.193743 P\n0.661995 0.593085 0.527241 P\n0.406915 0.338005 0.972759 P\n0.457028 0.949525 0.306257 P\n0.023799 0.979284 0.632162 P\n0.976201 0.020716 0.367838 P\n0.542972 0.050475 0.693743 P\n0.593085 0.661995 0.027241 P\n0.338005 0.406915 0.472759 P\n0.949525 0.457028 0.806257 P\n0.979284 0.023799 0.132162 P\n0.588006 0.928743 0.790477 O\n0.713582 0.976696 0.611267 O\n0.822419 0.990186 0.372045 O\n0.137434 0.938937 0.051265 O\n0.458122 0.694906 0.978718 O\n0.010778 0.864693 0.219780 O\n0.207660 0.893869 0.884202 O\n0.249525 0.500506 0.173250 O\n0.800988 0.673009 0.466746 O\n0.607563 0.974611 0.307078 O\n0.675392 0.510302 0.626141 O\n0.928743 0.588006 0.290477 O\n0.241657 0.529315 0.982364 O\n0.976696 0.713582 0.111267 O\n0.470685 0.758343 0.517636 O\n0.990186 0.822419 0.872045 O\n0.489698 0.324608 0.873858 O\n0.938937 0.137434 0.551265 O\n0.025389 0.392437 0.192922 O\n0.694906 0.458122 0.478718 O\n0.864693 0.010778 0.719780 O\n0.326991 0.199012 0.033254 O\n0.106131 0.792340 0.615798 O\n0.499494 0.750475 0.326750 O\n0.500506 0.249525 0.673250 O\n0.893869 0.207660 0.384202 O\n0.673009 0.800988 0.966746 O\n0.135307 0.989222 0.280220 O\n0.305094 0.541878 0.521282 O\n0.974611 0.607563 0.807078 O\n0.061063 0.862566 0.448735 O\n0.510302 0.675392 0.126141 O\n0.009814 0.177581 0.127955 O\n0.529315 0.241657 0.482364 O\n0.023304 0.286418 0.888733 O\n0.758343 0.470685 0.017636 O\n0.071257 0.411994 0.709523 O\n0.324608 0.489698 0.373859 O\n0.392437 0.025389 0.692922 O\n0.199012 0.326991 0.533254 O\n0.750475 0.499494 0.826750 O\n0.792340 0.106131 0.115798 O\n0.989222 0.135307 0.780220 O\n0.541878 0.305094 0.021282 O\n0.862566 0.061063 0.948735 O\n0.177581 0.009814 0.627955 O\n0.286418 0.023304 0.388733 O\n0.411994 0.071257 0.209523 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"P",
"O"
],
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"density": 2.7339554559186805,
"density_atomic": 0.07922879034423089,
"volume": 1009.733957219571,
"volume_molar": 7.600950025660095,
"formula_full": "Li12 Mn8 P12 O48",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -599.38837836,
"energy_per_atom": -7.492354729500001,
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"updated_at": "2021-11-28T01:40:04.316000Z",
"spacegroup": 15
},
{
"id": "mp-1111931",
"created_at": "2022-09-04T14:48:20.507390Z",
"structure_string": "K2 Sc1 Hg1 F6\n1.0\n0.000000 4.585524 4.585524\n4.585524 0.000000 4.585524\n4.585524 4.585524 0.000000\nK Sc Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.778812 0.221188 0.221188 F\n0.221188 0.221188 0.778812 F\n0.221187 0.778812 0.778812 F\n0.221188 0.778812 0.221188 F\n0.778812 0.221187 0.778812 F\n0.778812 0.778813 0.221187 F\n",
"nsites": 10,
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"elements": [
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"Sc",
"Hg",
"F"
],
"chemical_system": "F-Hg-K-Sc",
"density": 3.769306120555526,
"density_atomic": 0.05185648694771835,
"volume": 192.83990467927356,
"volume_molar": 11.61309050123568,
"formula_full": "K2 Sc1 Hg1 F6",
"formula_reduced": "K2ScHgF6",
"formula_anonymous": "ABC2D6",
"energy": -51.14817051,
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"updated_at": "2021-11-28T01:38:48.793000Z",
"spacegroup": 225
},
{
"id": "mp-559987",
"created_at": "2022-09-04T14:48:20.314685Z",
"structure_string": "Li4 Al4 P16 O48\n1.0\n8.361720 0.000000 0.000000\n0.000000 9.053219 0.000000\n0.000000 0.000000 12.584991\nLi Al P O\n4 4 16 48\ndirect\n0.005925 0.750000 0.000000 Li\n0.494075 0.250000 0.500000 Li\n0.505925 0.750000 0.500000 Li\n0.994075 0.250000 0.000000 Li\n0.132044 0.250000 0.500000 Al\n0.367956 0.750000 0.000000 Al\n0.632044 0.250000 0.000000 Al\n0.867956 0.750000 0.500000 Al\n0.317057 0.006362 0.361036 P\n0.682943 0.993638 0.638964 P\n0.182943 0.506362 0.138964 P\n0.535617 0.511874 0.148076 P\n0.535617 0.988126 0.851924 P\n0.964383 0.488126 0.648076 P\n0.317057 0.493638 0.638964 P\n0.964383 0.011874 0.351924 P\n0.464383 0.488126 0.851924 P\n0.035617 0.988126 0.648076 P\n0.035617 0.511874 0.351924 P\n0.464383 0.011874 0.148076 P\n0.817057 0.493638 0.861036 P\n0.817057 0.006362 0.138964 P\n0.182943 0.993638 0.861036 P\n0.682943 0.506362 0.361036 P\n0.526811 0.634908 0.067957 O\n0.906560 0.625648 0.895781 O\n0.093440 0.374352 0.104219 O\n0.366848 0.621374 0.880921 O\n0.199086 0.636675 0.063412 O\n0.526811 0.865092 0.932043 O\n0.133152 0.121374 0.619079 O\n0.473189 0.365092 0.932043 O\n0.593440 0.374352 0.395781 O\n0.894472 0.079789 0.244608 O\n0.973189 0.365092 0.567957 O\n0.894472 0.420211 0.755392 O\n0.300914 0.136675 0.436588 O\n0.593440 0.125648 0.604219 O\n0.093440 0.125648 0.895781 O\n0.866848 0.621374 0.619079 O\n0.973189 0.134908 0.432043 O\n0.605528 0.920211 0.744608 O\n0.133152 0.378626 0.380921 O\n0.358629 0.460514 0.180785 O\n0.633152 0.121374 0.880921 O\n0.026811 0.634908 0.432043 O\n0.800914 0.136675 0.063412 O\n0.858629 0.460514 0.319215 O\n0.406560 0.874352 0.395781 O\n0.633152 0.378626 0.119079 O\n0.406560 0.625648 0.604219 O\n0.866848 0.878626 0.380921 O\n0.699086 0.863325 0.563412 O\n0.366848 0.878626 0.119079 O\n0.473189 0.134908 0.067957 O\n0.394472 0.420211 0.744608 O\n0.141371 0.539486 0.680785 O\n0.026811 0.865092 0.567957 O\n0.605528 0.579789 0.255392 O\n0.641371 0.539486 0.819215 O\n0.641371 0.960514 0.180785 O\n0.199086 0.863325 0.936588 O\n0.358629 0.039486 0.819215 O\n0.141371 0.960514 0.319215 O\n0.699086 0.636675 0.436588 O\n0.858629 0.039486 0.680785 O\n0.800914 0.363325 0.936588 O\n0.394472 0.079789 0.255392 O\n0.105528 0.920211 0.755392 O\n0.105528 0.579789 0.244608 O\n0.906560 0.874352 0.104219 O\n0.300914 0.363325 0.563412 O\n",
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"elements": [
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"volume": 952.6898894061765,
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"formula_full": "Li4 Al4 P16 O48",
"formula_reduced": "LiAl(PO3)4",
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"energy": -548.55749028,
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{
"id": "mp-859878",
"created_at": "2022-09-04T14:48:25.464305Z",
"structure_string": "Nb3 Fe1 P6 O24\n1.0\n7.835056 -4.392361 0.000000\n7.835056 4.392361 0.000000\n5.372683 0.000000 7.198279\nNb Fe P O\n3 1 6 24\ndirect\n0.859364 0.859364 0.859364 Nb\n0.641445 0.641445 0.641445 Nb\n0.360144 0.360144 0.360144 Nb\n0.141907 0.141907 0.141907 Fe\n0.529183 0.967394 0.249368 P\n0.249368 0.529183 0.967394 P\n0.967394 0.249368 0.529183 P\n0.034832 0.757123 0.459830 P\n0.757123 0.459830 0.034832 P\n0.459830 0.034832 0.757123 P\n0.499249 0.866990 0.716586 O\n0.866990 0.716586 0.499249 O\n0.711529 0.937288 0.080116 O\n0.716586 0.499249 0.866990 O\n0.565697 0.789388 0.419736 O\n0.365571 0.991756 0.221581 O\n0.080116 0.711529 0.937288 O\n0.419736 0.565697 0.789388 O\n0.789388 0.419736 0.565697 O\n0.003375 0.779613 0.635418 O\n0.060944 0.921793 0.285815 O\n0.779613 0.635418 0.003375 O\n0.221581 0.365571 0.991756 O\n0.937288 0.080116 0.711529 O\n0.991756 0.221581 0.365571 O\n0.210011 0.578912 0.439065 O\n0.578912 0.439065 0.210011 O\n0.921793 0.285815 0.060944 O\n0.635418 0.003375 0.779613 O\n0.439065 0.210011 0.578912 O\n0.280938 0.503630 0.134406 O\n0.285815 0.060944 0.921793 O\n0.134406 0.280938 0.503630 O\n0.503630 0.134406 0.280938 O\n",
"nsites": 34,
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"formula_full": "Nb3 Fe1 P6 O24",
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"energy": -284.58832078,
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"spacegroup": 146
},
{
"id": "mp-1518764",
"created_at": "2022-09-04T14:48:25.465824Z",
"structure_string": "Ba2 Tb4 Sm2 O12\n1.0\n0.000000 5.992162 0.000000\n0.000000 0.000000 6.200634\n8.648889 0.000000 0.000000\nBa Tb Sm O\n2 4 2 12\ndirect\n0.747530 0.975507 0.500000 Ba\n0.252470 0.475507 0.500000 Ba\n0.743390 0.512373 0.761375 Tb\n0.256610 0.012373 0.761375 Tb\n0.743390 0.512373 0.238624 Tb\n0.256610 0.012373 0.238624 Tb\n0.236687 0.572781 0.000000 Sm\n0.763313 0.072781 0.000000 Sm\n0.400717 0.932190 0.000000 O\n0.807453 0.536162 0.500000 O\n0.192547 0.036162 0.500000 O\n0.599283 0.432190 0.000000 O\n0.590051 0.175150 0.735296 O\n0.046499 0.304156 0.837229 O\n0.953501 0.804157 0.162771 O\n0.409949 0.675150 0.264704 O\n0.953501 0.804157 0.837229 O\n0.409949 0.675150 0.735296 O\n0.590051 0.175150 0.264704 O\n0.046499 0.304156 0.162771 O\n",
"nsites": 20,
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"volume": 321.3512302446127,
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"formula_full": "Ba2 Tb4 Sm2 O12",
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{
"id": "mp-1197866",
"created_at": "2022-09-04T14:48:19.217372Z",
"structure_string": "Cs4 U2 Si12 O30\n1.0\n3.702815 -8.296648 0.000000\n3.702815 8.296648 0.000000\n0.000000 0.000000 13.704096\nCs U Si O\n4 2 12 30\ndirect\n0.111200 0.888800 0.173185 Cs\n0.888800 0.111200 0.673185 Cs\n0.222140 0.777860 0.868060 Cs\n0.777860 0.222140 0.368060 Cs\n0.368811 0.631189 0.518231 U\n0.631189 0.368811 0.018231 U\n0.356746 0.643254 0.249528 Si\n0.643254 0.356746 0.749528 Si\n0.389637 0.019861 0.593340 Si\n0.980139 0.610363 0.593340 Si\n0.610363 0.980139 0.093340 Si\n0.019861 0.389637 0.093340 Si\n0.825821 0.740896 0.443063 Si\n0.259104 0.174179 0.443063 Si\n0.174179 0.259104 0.943063 Si\n0.740896 0.825821 0.943063 Si\n0.546805 0.453195 0.272228 Si\n0.453195 0.546805 0.772228 Si\n0.329714 0.670286 0.361945 O\n0.670286 0.329714 0.861945 O\n0.497290 0.858560 0.194359 O\n0.141440 0.502710 0.194359 O\n0.502710 0.141440 0.694359 O\n0.858560 0.497290 0.694359 O\n0.453911 0.546089 0.234302 O\n0.546089 0.453911 0.734302 O\n0.490537 0.941897 0.546858 O\n0.058103 0.509463 0.546858 O\n0.509463 0.058103 0.046858 O\n0.941897 0.490537 0.046858 O\n0.390256 0.157340 0.516223 O\n0.842660 0.609744 0.516223 O\n0.609744 0.842660 0.016223 O\n0.157340 0.390256 0.016223 O\n0.161097 0.838903 0.629648 O\n0.838903 0.161097 0.129648 O\n0.683773 0.772256 0.487296 O\n0.227744 0.316227 0.487296 O\n0.316227 0.227744 0.987296 O\n0.772256 0.683773 0.987296 O\n0.049388 0.950612 0.417451 O\n0.950612 0.049388 0.917451 O\n0.745033 0.619997 0.338523 O\n0.380003 0.254967 0.338523 O\n0.254967 0.380003 0.838523 O\n0.619997 0.745033 0.838523 O\n0.607547 0.392453 0.180878 O\n0.392453 0.607547 0.680878 O\n",
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