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{
"id": "mp-781673",
"created_at": "2022-09-04T14:40:15.895978Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n5.301455 0.000000 0.000000\n2.365041 5.273758 0.000000\n0.276657 0.253557 22.210948\nLi Mn B O\n5 10 10 30\ndirect\n0.028416 0.142864 0.813037 Li\n0.773416 0.256893 0.587257 Li\n0.226681 0.743238 0.413247 Li\n0.979882 0.853908 0.187814 Li\n0.575996 0.655683 0.988415 Li\n0.526169 0.135456 0.879979 Mn\n0.276109 0.265713 0.520545 Mn\n0.869907 0.077554 0.325459 Mn\n0.325396 0.525542 0.277117 Mn\n0.929627 0.322788 0.076488 Mn\n0.076383 0.668148 0.922656 Mn\n0.671763 0.475736 0.724982 Mn\n0.128609 0.924124 0.675216 Mn\n0.723695 0.734389 0.479768 Mn\n0.475555 0.864270 0.122389 Mn\n0.576714 0.002399 0.749545 B\n0.223446 0.397968 0.650617 B\n0.826709 0.197519 0.455809 B\n0.376223 0.401364 0.145581 B\n0.972632 0.204043 0.943928 B\n0.020693 0.801069 0.052591 B\n0.627805 0.598047 0.856350 B\n0.172077 0.803085 0.544281 B\n0.776864 0.602287 0.350046 B\n0.425632 0.994295 0.250813 B\n0.004689 0.115219 0.408075 O\n0.407793 0.068247 0.798553 O\n0.483326 0.135006 0.294761 O\n0.010009 0.314327 0.659041 O\n0.621326 0.113583 0.466439 O\n0.177635 0.290599 0.932332 O\n0.791157 0.085075 0.740686 O\n0.349644 0.226549 0.105414 O\n0.943269 0.046435 0.898335 O\n0.393943 0.332926 0.601584 O\n0.202948 0.488188 0.192923 O\n0.797238 0.286969 0.990811 O\n0.268724 0.546123 0.694707 O\n0.862816 0.349887 0.501295 O\n0.423104 0.512824 0.868290 O\n0.573126 0.497035 0.130472 O\n0.140122 0.647385 0.498693 O\n0.740403 0.447698 0.306037 O\n0.193413 0.744508 0.004097 O\n0.802961 0.513900 0.808796 O\n0.604806 0.666986 0.398242 O\n0.074106 0.923939 0.102213 O\n0.661999 0.754288 0.901443 O\n0.204127 0.924135 0.258995 O\n0.796753 0.733969 0.056702 O\n0.377462 0.888758 0.533043 O\n0.987857 0.691744 0.341741 O\n0.530498 0.854353 0.705391 O\n0.599404 0.919880 0.201876 O\n0.995458 0.885851 0.591332 O\n",
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],
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"volume": 620.9868045883373,
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"formula_full": "Li5 Mn10 B10 O30",
"formula_reduced": "LiMn2(BO3)2",
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"spacegroup": 1
},
{
"id": "mp-1175518",
"created_at": "2022-09-04T14:40:55.536877Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.891278 0.000000 0.000000\n-2.640425 -5.884731 0.000000\n-2.877475 0.143451 -8.124765\nLi Mn Co O\n9 2 5 16\ndirect\n0.757409 0.744921 0.257177 Li\n0.251977 0.998108 0.499050 Li\n0.246153 0.747477 0.254916 Li\n0.748023 0.001892 0.500950 Li\n0.753847 0.252523 0.745084 Li\n0.242591 0.255079 0.742823 Li\n0.244215 0.500818 0.000190 Li\n0.755785 0.499182 0.999810 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.515862 0.258448 0.254646 Co\n0.484138 0.741552 0.745354 Co\n0.500000 0.000000 0.000000 Co\n0.001378 0.254233 0.251283 Co\n0.998622 0.745767 0.748717 Co\n0.112600 0.012461 0.237329 O\n0.610601 0.257121 0.489158 O\n0.607983 0.010931 0.234167 O\n0.148670 0.269396 0.485663 O\n0.126220 0.520663 0.754494 O\n0.600901 0.503814 0.737909 O\n0.646661 0.779278 0.990671 O\n0.114779 0.762093 0.990286 O\n0.399099 0.496186 0.262091 O\n0.851330 0.730604 0.514337 O\n0.873780 0.479337 0.245506 O\n0.389399 0.742879 0.510842 O\n0.392017 0.989069 0.765833 O\n0.887400 0.987539 0.762671 O\n0.885221 0.237907 0.009714 O\n0.353339 0.220722 0.009329 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.262273698719275,
"density_atomic": 0.11360646271533016,
"volume": 281.67411637649633,
"volume_molar": 5.300878678962132,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.10006671,
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"updated_at": "2021-11-28T01:34:58.303000Z",
"spacegroup": 2
},
{
"id": "mp-9780",
"created_at": "2022-09-04T14:40:26.747326Z",
"structure_string": "Rb2 Hf2 Ag2 Te6\n1.0\n4.246102 0.000000 0.000000\n0.000000 9.274198 0.000000\n0.000000 4.263189 10.218767\nRb Hf Ag Te\n2 2 2 6\ndirect\n0.750000 0.747869 0.282327 Rb\n0.250000 0.252131 0.717673 Rb\n0.250000 0.693533 0.832258 Hf\n0.750000 0.306467 0.167742 Hf\n0.250000 0.075421 0.398627 Ag\n0.750000 0.924579 0.601373 Ag\n0.250000 0.738800 0.564170 Te\n0.750000 0.894387 0.862241 Te\n0.750000 0.456397 0.875080 Te\n0.750000 0.261200 0.435830 Te\n0.250000 0.543603 0.124920 Te\n0.250000 0.105613 0.137759 Te\n",
"nsites": 12,
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"elements": [
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"Hf",
"Ag",
"Te"
],
"chemical_system": "Ag-Hf-Rb-Te",
"density": 6.227956555955067,
"density_atomic": 0.029820571546769425,
"volume": 402.40677416861934,
"volume_molar": 20.194585306841315,
"formula_full": "Rb2 Hf2 Ag2 Te6",
"formula_reduced": "RbHfAgTe3",
"formula_anonymous": "ABCD3",
"energy": -58.18457524,
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"updated_at": "2021-11-28T01:34:58.302000Z",
"spacegroup": 11
},
{
"id": "mp-676727",
"created_at": "2022-09-04T14:40:54.346913Z",
"structure_string": "Sr18 Th1 Cl40\n1.0\n4.307811 -0.000003 2.487293\n1.435934 4.061444 2.487293\n-0.242936 -0.171781 94.937887\nSr Th Cl\n18 1 40\ndirect\n0.996249 0.996249 0.053225 Sr\n0.997296 0.997296 0.105689 Sr\n0.999958 0.999958 0.157900 Sr\n-0.000005 -0.000005 0.210525 Sr\n0.999996 0.999996 0.263159 Sr\n0.999996 0.999996 0.315793 Sr\n0.999986 0.999986 0.368421 Sr\n0.999990 0.999990 0.421053 Sr\n0.000000 0.000000 0.473686 Sr\n-0.000000 -0.000000 0.526314 Sr\n0.000010 0.000010 0.578947 Sr\n0.000014 0.000014 0.631579 Sr\n0.000004 0.000004 0.684207 Sr\n0.000004 0.000004 0.736841 Sr\n0.000005 0.000005 0.789475 Sr\n0.000042 0.000042 0.842100 Sr\n0.002704 0.002704 0.894311 Sr\n0.003751 0.003751 0.946775 Sr\n0.000000 0.000000 0.000000 Th\n0.248269 0.248269 0.013428 Cl\n0.520392 0.520392 0.023092 Cl\n0.241560 0.241560 0.067126 Cl\n0.753163 0.753163 0.038972 Cl\n0.248425 0.248425 0.118671 Cl\n0.748760 0.748760 0.092304 Cl\n0.249553 0.249553 0.171123 Cl\n0.749360 0.749360 0.144840 Cl\n0.249546 0.249546 0.223755 Cl\n0.750453 0.750453 0.197298 Cl\n0.249552 0.249552 0.276386 Cl\n0.750440 0.750440 0.249932 Cl\n0.249574 0.249574 0.329014 Cl\n0.750477 0.750477 0.302558 Cl\n0.249514 0.249514 0.381649 Cl\n0.249526 0.249526 0.434283 Cl\n0.750455 0.750455 0.355190 Cl\n0.249543 0.249543 0.486913 Cl\n0.750428 0.750428 0.407826 Cl\n0.750449 0.750449 0.460458 Cl\n0.249551 0.249551 0.539542 Cl\n0.750457 0.750457 0.513087 Cl\n0.249572 0.249572 0.592174 Cl\n0.750474 0.750474 0.565717 Cl\n0.249545 0.249545 0.644810 Cl\n0.750486 0.750486 0.618351 Cl\n0.249523 0.249523 0.697442 Cl\n0.249560 0.249560 0.750068 Cl\n0.750426 0.750426 0.670986 Cl\n0.750448 0.750448 0.723614 Cl\n0.249547 0.249547 0.802702 Cl\n0.250640 0.250640 0.855160 Cl\n0.750454 0.750454 0.776245 Cl\n0.251240 0.251240 0.907696 Cl\n0.750447 0.750447 0.828877 Cl\n0.246837 0.246837 0.961028 Cl\n0.751575 0.751575 0.881329 Cl\n0.479608 0.479608 0.976908 Cl\n0.758440 0.758440 0.932874 Cl\n0.751731 0.751731 0.986572 Cl\n",
"nsites": 59,
"nelements": 3,
"elements": [
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"Th",
"Cl"
],
"chemical_system": "Cl-Sr-Th",
"density": 3.2192348334397605,
"density_atomic": 0.035441639535118266,
"volume": 1664.708539838805,
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"formula_full": "Sr18 Th1 Cl40",
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"formula_anonymous": "AB18C40",
"energy": -277.87063872,
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"updated_at": "2021-11-28T01:34:58.301000Z",
"spacegroup": 166
},
{
"id": "mp-1095995",
"created_at": "2022-09-04T14:40:56.137544Z",
"structure_string": "Na1 Tl1 Hg2\n1.0\n-5.949219 6.021277 8.548806\n5.949219 -6.021277 8.548806\n5.949219 6.021277 -8.548806\nNa Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Tl\n0.248512 0.000000 0.248512 Hg\n0.751488 0.000000 0.751488 Hg\n",
"nsites": 4,
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],
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"volume": 1224.9377418440108,
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"formula_full": "Na1 Tl1 Hg2",
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{
"id": "mp-555489",
"created_at": "2022-09-04T14:40:53.755206Z",
"structure_string": "Li4 Y24 B12 O56\n1.0\n15.631344 0.000000 0.000000\n0.000000 8.430572 0.000000\n0.000000 8.142548 8.903773\nLi Y B O\n4 24 12 56\ndirect\n0.894205 0.883619 0.936235 Li\n0.105795 0.116381 0.063765 Li\n0.394205 0.116381 0.563765 Li\n0.605795 0.883619 0.436235 Li\n0.666324 0.412502 0.165080 Y\n0.826413 0.014942 0.443871 Y\n0.178314 0.451232 0.692679 Y\n0.513444 0.664690 0.283738 Y\n0.821686 0.548768 0.307321 Y\n0.644239 0.147024 0.575766 Y\n0.678314 0.548768 0.807321 Y\n0.833676 0.412502 0.665080 Y\n0.355761 0.852976 0.424234 Y\n0.321686 0.451232 0.192679 Y\n0.855761 0.147024 0.075766 Y\n0.013444 0.335310 0.216262 Y\n0.986556 0.664690 0.783738 Y\n0.503773 0.239252 0.061235 Y\n0.144239 0.852976 0.924234 Y\n0.326413 0.985058 0.056129 Y\n0.173587 0.985058 0.556129 Y\n0.496227 0.760748 0.938765 Y\n0.166324 0.587498 0.334920 Y\n0.673587 0.014942 0.943871 Y\n0.003773 0.760748 0.438765 Y\n0.996227 0.239252 0.561235 Y\n0.333676 0.587498 0.834920 Y\n0.486556 0.335310 0.716262 Y\n0.808054 0.955915 0.722222 B\n0.672574 0.543112 0.528262 B\n0.327426 0.456888 0.471738 B\n0.000139 0.211137 0.854381 B\n0.827426 0.543112 0.028262 B\n0.691946 0.955915 0.222222 B\n0.172574 0.456888 0.971738 B\n0.499861 0.211137 0.354381 B\n0.308054 0.044085 0.777778 B\n0.500139 0.788863 0.645619 B\n0.999861 0.788863 0.145619 B\n0.191946 0.044085 0.277778 B\n0.394170 0.051269 0.800516 O\n0.585318 0.849051 0.618723 O\n0.414682 0.150949 0.381277 O\n0.269210 0.556108 0.495397 O\n0.730790 0.443892 0.504603 O\n0.205665 0.363102 0.921119 O\n0.586961 0.531903 0.507840 O\n0.035030 0.697238 0.093174 O\n0.909886 0.526531 0.463654 O\n0.550963 0.181154 0.276993 O\n0.098172 0.297898 0.395245 O\n0.776771 0.047151 0.775681 O\n0.413039 0.468097 0.492160 O\n0.913039 0.531903 0.007840 O\n0.276771 0.952849 0.724319 O\n0.249838 0.118983 0.822024 O\n0.750162 0.881017 0.177976 O\n0.794335 0.636898 0.078881 O\n0.964970 0.302762 0.906826 O\n0.590114 0.526531 0.963654 O\n0.579801 0.065169 0.776984 O\n0.723229 0.047151 0.275681 O\n0.294335 0.363102 0.421119 O\n0.090114 0.473469 0.536346 O\n0.949037 0.181154 0.776993 O\n0.230790 0.556108 0.995397 O\n0.449037 0.818846 0.723007 O\n0.894170 0.948731 0.699484 O\n0.920199 0.065169 0.276984 O\n0.914682 0.849051 0.118723 O\n0.250162 0.118983 0.322024 O\n0.420199 0.934831 0.223016 O\n0.901828 0.702102 0.604755 O\n0.414991 0.713910 0.124862 O\n0.585009 0.286090 0.875138 O\n0.767847 0.273477 0.878096 O\n0.605830 0.948731 0.199484 O\n0.598172 0.702102 0.104755 O\n0.050963 0.818846 0.223007 O\n0.705665 0.636898 0.578881 O\n0.749838 0.881017 0.677976 O\n0.232153 0.726523 0.121904 O\n0.732153 0.273477 0.378096 O\n0.267847 0.726523 0.621904 O\n0.914991 0.286090 0.375138 O\n0.401828 0.297898 0.895245 O\n0.105830 0.051269 0.300516 O\n0.464970 0.697238 0.593174 O\n0.409886 0.473469 0.036346 O\n0.535030 0.302762 0.406826 O\n0.079801 0.934831 0.723016 O\n0.769210 0.443892 0.004603 O\n0.085318 0.150949 0.881277 O\n0.086961 0.468097 0.992160 O\n0.085009 0.713910 0.624862 O\n0.223229 0.952849 0.224319 O\n",
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],
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"formula_full": "Li4 Y24 B12 O56",
"formula_reduced": "LiY6B3O14",
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"updated_at": "2021-11-28T01:34:58.296000Z",
"spacegroup": 14
},
{
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"structure_string": "Fe2 Co1 Ge1\n1.0\n0.000000 2.863545 2.863545\n2.863545 0.000000 2.863545\n2.863545 2.863545 0.000000\nFe Co Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ge\n",
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},
{
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