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{
"count": 146323,
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"results": [
{
"id": "mp-772976",
"created_at": "2022-09-04T14:44:58.927408Z",
"structure_string": "Li8 Mn15 Ni1 O32\n1.0\n5.910788 -5.932573 0.000000\n5.910788 5.932573 0.000000\n-0.043651 0.000000 8.374421\nLi Mn Ni O\n8 15 1 32\ndirect\n0.121474 0.126463 0.625989 Li\n0.878526 0.374011 0.873537 Li\n0.873537 0.878526 0.374011 Li\n0.625989 0.121474 0.126463 Li\n0.623124 0.623124 0.623124 Li\n0.376876 0.376876 0.376876 Li\n0.374011 0.873537 0.878526 Li\n0.126463 0.625989 0.121474 Li\n0.004635 0.248843 0.252229 Mn\n0.000000 0.504061 0.495939 Mn\n0.995365 0.747771 0.751157 Mn\n0.750560 0.500000 0.249440 Mn\n0.756609 0.243391 0.500000 Mn\n0.747771 0.751157 0.995365 Mn\n0.751157 0.995365 0.747771 Mn\n0.504061 0.495939 0.000000 Mn\n0.500000 0.249440 0.750560 Mn\n0.500000 0.756609 0.243391 Mn\n0.495939 0.000000 0.504061 Mn\n0.248843 0.252229 0.004635 Mn\n0.243391 0.500000 0.756609 Mn\n0.252229 0.004635 0.248843 Mn\n0.249440 0.750560 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.019488 0.248762 0.022904 O\n0.022904 0.019488 0.248762 O\n0.011609 0.737506 0.513901 O\n0.997544 0.516390 0.726701 O\n0.002456 0.273299 0.483610 O\n0.988391 0.486099 0.262494 O\n0.977096 0.751238 0.980512 O\n0.980512 0.977096 0.751238 O\n0.776258 0.241266 0.269047 O\n0.769179 0.495668 0.483141 O\n0.760870 0.760870 0.760870 O\n0.751238 0.980512 0.977096 O\n0.730953 0.758734 0.223742 O\n0.737506 0.513901 0.011609 O\n0.758734 0.223742 0.730953 O\n0.726701 0.997544 0.516390 O\n0.516859 0.504332 0.230821 O\n0.516390 0.726701 0.997544 O\n0.513901 0.011609 0.737506 O\n0.504332 0.230821 0.516859 O\n0.495668 0.483141 0.769179 O\n0.486099 0.262494 0.988391 O\n0.483610 0.002456 0.273299 O\n0.483141 0.769179 0.495668 O\n0.273299 0.483610 0.002456 O\n0.241266 0.269047 0.776258 O\n0.262494 0.988391 0.486099 O\n0.269047 0.776258 0.241266 O\n0.248762 0.022904 0.019488 O\n0.239130 0.239130 0.239130 O\n0.230821 0.516859 0.504332 O\n0.223742 0.730953 0.758734 O\n",
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"elements": [
"Li",
"Mn",
"Ni",
"O"
],
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"density": 4.100393743769859,
"density_atomic": 0.09534869809080433,
"volume": 587.3179300955844,
"volume_molar": 6.315912939120445,
"formula_full": "Li8 Mn15 Ni1 O32",
"formula_reduced": "Li8Mn15NiO32",
"formula_anonymous": "AB8C15D32",
"energy": -430.9809026,
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"updated_at": "2021-11-28T01:36:45.591000Z",
"spacegroup": 155
},
{
"id": "mp-775158",
"created_at": "2022-09-04T14:39:32.518545Z",
"structure_string": "Li8 Mn13 Cr3 O32\n1.0\n5.822821 5.893914 0.000000\n-5.822821 5.893914 0.000000\n0.000000 5.776023 8.597955\nLi Mn Cr O\n8 13 3 32\ndirect\n0.184788 0.184788 0.883886 Li\n0.682288 0.682288 0.887380 Li\n0.566091 0.065815 0.616481 Li\n0.065815 0.566091 0.616481 Li\n0.433909 0.934185 0.383519 Li\n0.934185 0.433909 0.383519 Li\n0.815212 0.815212 0.116114 Li\n0.317712 0.317712 0.112620 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.121219 0.873275 0.754882 Mn\n0.873275 0.121219 0.754882 Mn\n0.374918 0.625586 0.749871 Mn\n0.625586 0.374918 0.749871 Mn\n0.000000 0.000000 0.500000 Mn\n0.248687 0.248687 0.501074 Mn\n0.751313 0.751313 0.498926 Mn\n0.625082 0.374414 0.250129 Mn\n0.126725 0.878781 0.245118 Mn\n0.878781 0.126725 0.245118 Mn\n0.374414 0.625082 0.250129 Mn\n0.748583 0.251417 0.000000 Cr\n0.251417 0.748583 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.020040 0.745803 0.979796 O\n0.745803 0.020040 0.979796 O\n0.247801 0.518980 0.975931 O\n0.518980 0.247801 0.975931 O\n0.854512 0.355204 0.763572 O\n0.355204 0.854512 0.763572 O\n0.143612 0.644931 0.744802 O\n0.644931 0.143612 0.744802 O\n0.395658 0.395658 0.735735 O\n0.888454 0.888454 0.753880 O\n0.105090 0.105090 0.757938 O\n0.605832 0.605832 0.756184 O\n0.503430 0.731764 0.522979 O\n0.731764 0.503430 0.522979 O\n0.999528 0.225094 0.525811 O\n0.225094 0.999528 0.525811 O\n0.496570 0.268236 0.477021 O\n0.268236 0.496570 0.477021 O\n0.000472 0.774906 0.474189 O\n0.774906 0.000472 0.474189 O\n0.604342 0.604342 0.264265 O\n0.394168 0.394168 0.243816 O\n0.894910 0.894910 0.242062 O\n0.111546 0.111546 0.246120 O\n0.355069 0.856388 0.255198 O\n0.644796 0.145488 0.236428 O\n0.145488 0.644796 0.236428 O\n0.856388 0.355069 0.255198 O\n0.481020 0.752199 0.024069 O\n0.979960 0.254197 0.020204 O\n0.752199 0.481020 0.024069 O\n0.254197 0.979960 0.020204 O\n",
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.045316079617712,
"density_atomic": 0.0948911323834922,
"volume": 590.1499812825722,
"volume_molar": 6.3463683157053845,
"formula_full": "Li8 Mn13 Cr3 O32",
"formula_reduced": "Li8Mn13Cr3O32",
"formula_anonymous": "A3B8C13D32",
"energy": -441.1346151,
"energy_per_atom": -7.877403841071429,
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"updated_at": "2021-11-28T01:34:25.931000Z",
"spacegroup": 12
},
{
"id": "mp-1213661",
"created_at": "2022-09-04T14:41:14.483472Z",
"structure_string": "Fe8 S12 O84\n1.0\n5.395104 -9.344595 0.000000\n5.395104 9.344595 0.000000\n0.000000 0.000000 17.180343\nFe S O\n8 12 84\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.666667 0.333333 0.500745 Fe\n0.333333 0.666667 0.499255 Fe\n0.666667 0.333333 0.999255 Fe\n0.333333 0.666667 0.000745 Fe\n0.242293 0.410329 0.620503 S\n0.757707 0.589671 0.379497 S\n0.589671 0.831963 0.620503 S\n0.242293 0.831963 0.879497 S\n0.410329 0.168037 0.379497 S\n0.757707 0.168037 0.120503 S\n0.168037 0.757707 0.620503 S\n0.589671 0.757707 0.879497 S\n0.831963 0.242293 0.379497 S\n0.410329 0.242293 0.120503 S\n0.168037 0.410329 0.879497 S\n0.831963 0.589671 0.120503 S\n0.331654 0.509819 0.684849 O\n0.668346 0.490181 0.315151 O\n0.490181 0.821835 0.684849 O\n0.331654 0.821835 0.815151 O\n0.509819 0.178165 0.315151 O\n0.668346 0.178165 0.184849 O\n0.178165 0.668346 0.684849 O\n0.490181 0.668346 0.815151 O\n0.821835 0.331654 0.315151 O\n0.509819 0.331654 0.184849 O\n0.178165 0.509819 0.815151 O\n0.821835 0.490181 0.184849 O\n0.581029 0.202027 0.575124 O\n0.418971 0.797973 0.424876 O\n0.797973 0.379002 0.575124 O\n0.581029 0.379002 0.924876 O\n0.202027 0.620998 0.424876 O\n0.418971 0.620998 0.075124 O\n0.620998 0.418971 0.575124 O\n0.797973 0.418971 0.924876 O\n0.379002 0.581029 0.424876 O\n0.202027 0.581029 0.075124 O\n0.620998 0.202027 0.924876 O\n0.379002 0.797973 0.075124 O\n0.212601 0.497011 0.560705 O\n0.787399 0.502989 0.439295 O\n0.502989 0.715590 0.560705 O\n0.212601 0.715590 0.939295 O\n0.497011 0.284410 0.439295 O\n0.787399 0.284410 0.060705 O\n0.284410 0.787399 0.560705 O\n0.502989 0.787399 0.939295 O\n0.715590 0.212601 0.439295 O\n0.497011 0.212601 0.060705 O\n0.284410 0.497011 0.939295 O\n0.715590 0.502989 0.060705 O\n0.702093 0.194701 0.763808 O\n0.297907 0.805299 0.236192 O\n0.805299 0.507392 0.763808 O\n0.702093 0.507392 0.736192 O\n0.194701 0.492608 0.236192 O\n0.297907 0.492608 0.263808 O\n0.492608 0.297907 0.763808 O\n0.805299 0.297907 0.736192 O\n0.507392 0.702093 0.236192 O\n0.194701 0.702093 0.263808 O\n0.492608 0.194701 0.736192 O\n0.507392 0.805299 0.263808 O\n0.932925 0.108420 0.547173 O\n0.067075 0.891580 0.452827 O\n0.891580 0.824505 0.547173 O\n0.932925 0.824505 0.952827 O\n0.108420 0.175495 0.452827 O\n0.067075 0.175495 0.047173 O\n0.175495 0.067075 0.547173 O\n0.891580 0.067075 0.952827 O\n0.824505 0.932925 0.452827 O\n0.108420 0.932925 0.047173 O\n0.175495 0.108420 0.952827 O\n0.824505 0.891580 0.047173 O\n0.103209 0.301624 0.651059 O\n0.896791 0.698376 0.348941 O\n0.698376 0.801585 0.651059 O\n0.103209 0.801585 0.848941 O\n0.301624 0.198415 0.348941 O\n0.896791 0.198415 0.151059 O\n0.198415 0.896791 0.651059 O\n0.698376 0.896791 0.848941 O\n0.801585 0.103209 0.348941 O\n0.301624 0.103209 0.151059 O\n0.198415 0.301624 0.848941 O\n0.801585 0.698376 0.151059 O\n0.322186 0.346764 0.586445 O\n0.677814 0.653236 0.413555 O\n0.653236 0.975422 0.586445 O\n0.322186 0.975422 0.913555 O\n0.346764 0.024578 0.413555 O\n0.677814 0.024578 0.086445 O\n0.024578 0.677814 0.586445 O\n0.653236 0.677814 0.913555 O\n0.975422 0.322186 0.413555 O\n0.346764 0.322186 0.086445 O\n0.024578 0.346764 0.913555 O\n0.975422 0.653236 0.086445 O\n",
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"elements": [
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],
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"volume": 1732.2961103409948,
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"formula_full": "Fe8 S12 O84",
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"formula_anonymous": "A2B3C21",
"energy": -574.61528894,
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"updated_at": "2021-11-28T01:35:15.035000Z",
"spacegroup": 163
},
{
"id": "mp-1196648",
"created_at": "2022-09-04T14:46:16.937013Z",
"structure_string": "Nd12 Zn2 Fe26\n1.0\n8.047255 0.000000 0.000000\n0.000000 8.047255 0.000000\n-4.023627 -4.023627 11.392827\nNd Zn Fe\n12 2 26\ndirect\n0.975163 0.475163 0.623764 Nd\n0.648601 0.148601 0.623764 Nd\n0.148601 0.975163 0.623764 Nd\n0.475163 0.648601 0.623764 Nd\n0.024837 0.524837 0.376236 Nd\n0.351399 0.851399 0.376236 Nd\n0.851399 0.024837 0.376236 Nd\n0.524837 0.351399 0.376236 Nd\n0.607768 0.607768 0.215536 Nd\n0.107768 0.107768 0.215536 Nd\n0.392232 0.392232 0.784464 Nd\n0.892232 0.892232 0.784464 Nd\n0.250000 0.250000 0.500000 Zn\n0.750000 0.750000 0.500000 Zn\n0.118123 0.618123 0.879887 Fe\n0.761764 0.261764 0.879887 Fe\n0.261764 0.118123 0.879887 Fe\n0.618123 0.761764 0.879887 Fe\n0.881877 0.381877 0.120113 Fe\n0.238236 0.738236 0.120113 Fe\n0.738236 0.881877 0.120113 Fe\n0.381877 0.238236 0.120113 Fe\n0.710064 0.566721 0.000000 Fe\n0.289936 0.433279 0.000000 Fe\n0.789936 0.066721 0.000000 Fe\n0.210064 0.933279 0.000000 Fe\n0.566721 0.289936 0.000000 Fe\n0.433279 0.710064 0.000000 Fe\n0.066721 0.210064 0.000000 Fe\n0.933279 0.789936 0.000000 Fe\n0.289917 0.789917 0.807364 Fe\n0.517447 0.017447 0.807364 Fe\n0.017447 0.289917 0.807364 Fe\n0.789917 0.517447 0.807364 Fe\n0.710083 0.210083 0.192636 Fe\n0.482553 0.982553 0.192636 Fe\n0.982553 0.710083 0.192636 Fe\n0.210083 0.482553 0.192636 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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"formula_full": "Nd12 Zn2 Fe26",
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"energy": -280.64322845,
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"spacegroup": 140
},
{
"id": "mp-1196608",
"created_at": "2022-09-04T14:42:26.972947Z",
"structure_string": "Nd12 Tl2 Fe26\n1.0\n8.075368 0.000000 0.000000\n0.000000 8.075368 0.000000\n-4.037684 -4.037684 11.727986\nNd Tl Fe\n12 2 26\ndirect\n0.604836 0.604836 0.209672 Nd\n0.104836 0.104836 0.209672 Nd\n0.395164 0.395164 0.790328 Nd\n0.895164 0.895164 0.790328 Nd\n0.977840 0.477840 0.630054 Nd\n0.652214 0.152214 0.630054 Nd\n0.152214 0.977840 0.630054 Nd\n0.477840 0.652214 0.630054 Nd\n0.022160 0.522160 0.369946 Nd\n0.347786 0.847786 0.369946 Nd\n0.847786 0.022160 0.369946 Nd\n0.522160 0.347786 0.369946 Nd\n0.250000 0.250000 0.500000 Tl\n0.750000 0.750000 0.500000 Tl\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.710169 0.566066 0.000000 Fe\n0.289831 0.433934 0.000000 Fe\n0.789831 0.066066 0.000000 Fe\n0.210169 0.933934 0.000000 Fe\n0.566066 0.289831 0.000000 Fe\n0.433934 0.710169 0.000000 Fe\n0.066066 0.210169 0.000000 Fe\n0.933934 0.789831 0.000000 Fe\n0.120483 0.620483 0.882795 Fe\n0.762312 0.262312 0.882795 Fe\n0.262312 0.120483 0.882795 Fe\n0.620483 0.762312 0.882795 Fe\n0.879517 0.379517 0.117205 Fe\n0.237688 0.737688 0.117205 Fe\n0.737688 0.879517 0.117205 Fe\n0.379517 0.237688 0.117205 Fe\n0.293287 0.793288 0.812449 Fe\n0.519162 0.019162 0.812449 Fe\n0.019162 0.293287 0.812449 Fe\n0.793288 0.519162 0.812449 Fe\n0.706712 0.206712 0.187551 Fe\n0.480838 0.980838 0.187551 Fe\n0.980838 0.706712 0.187551 Fe\n0.206712 0.480838 0.187551 Fe\n",
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"volume": 764.8003604758958,
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"formula_full": "Nd12 Tl2 Fe26",
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{
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"volume_molar": 11.203357369783367,
"formula_full": "Pr12 Fe26 As2",
"formula_reduced": "Pr6Fe13As",
"formula_anonymous": "AB6C13",
"energy": -291.59446173,
"energy_per_atom": -7.28986154325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.59446173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.5947211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.517000Z",
"spacegroup": 140
},
{
"id": "mp-1198021",
"created_at": "2022-09-04T14:46:21.421109Z",
"structure_string": "Pr12 Fe26 Hg2\n1.0\n8.070798 0.000000 0.000000\n0.000000 8.070798 0.000000\n-4.035399 -4.035399 11.648288\nPr Fe Hg\n12 26 2\ndirect\n0.976737 0.476737 0.628156 Pr\n0.651419 0.151419 0.628156 Pr\n0.151419 0.976737 0.628156 Pr\n0.476737 0.651419 0.628156 Pr\n0.023263 0.523263 0.371844 Pr\n0.348581 0.848581 0.371844 Pr\n0.848581 0.023263 0.371844 Pr\n0.523263 0.348581 0.371844 Pr\n0.605480 0.605480 0.210961 Pr\n0.105480 0.105480 0.210961 Pr\n0.394520 0.394520 0.789039 Pr\n0.894520 0.894520 0.789039 Pr\n0.119733 0.619733 0.882729 Fe\n0.762996 0.262996 0.882729 Fe\n0.262996 0.119733 0.882729 Fe\n0.619733 0.762996 0.882729 Fe\n0.880267 0.380267 0.117271 Fe\n0.237004 0.737004 0.117271 Fe\n0.737004 0.880267 0.117271 Fe\n0.380267 0.237004 0.117271 Fe\n0.710879 0.566557 0.000000 Fe\n0.289121 0.433443 0.000000 Fe\n0.789121 0.066557 0.000000 Fe\n0.210879 0.933443 0.000000 Fe\n0.566557 0.289121 0.000000 Fe\n0.433443 0.710879 0.000000 Fe\n0.066557 0.210879 0.000000 Fe\n0.933443 0.789121 0.000000 Fe\n0.292777 0.792777 0.811985 Fe\n0.519207 0.019207 0.811985 Fe\n0.019207 0.292777 0.811985 Fe\n0.792777 0.519207 0.811985 Fe\n0.707223 0.207223 0.188015 Fe\n0.480793 0.980793 0.188015 Fe\n0.980793 0.707223 0.188015 Fe\n0.207223 0.480793 0.188015 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Hg\n0.750000 0.750000 0.500000 Hg\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"Hg"
],
"chemical_system": "Fe-Hg-Pr",
"density": 7.756269267391183,
"density_atomic": 0.05271872957800163,
"volume": 758.7436252767958,
"volume_molar": 11.423152280423896,
"formula_full": "Pr12 Fe26 Hg2",
"formula_reduced": "Pr6Fe13Hg",
"formula_anonymous": "AB6C13",
"energy": -279.4772349,
"energy_per_atom": -6.9869308724999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.4772349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.5708781,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.931000Z",
"spacegroup": 140
}
]
}