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{
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{
"id": "mp-1078397",
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"structure_string": "La2 Bi2 S4 O2\n1.0\n4.055497 0.000000 0.000000\n0.000000 4.055497 0.000000\n0.000000 0.000000 14.173265\nLa Bi S O\n2 2 4 2\ndirect\n0.500000 0.000000 0.587742 La\n0.000000 0.500000 0.412258 La\n0.000000 0.500000 0.867775 Bi\n0.500000 0.000000 0.132225 Bi\n0.500000 0.000000 0.890020 S\n0.000000 0.500000 0.109980 S\n0.000000 0.500000 0.690201 S\n0.500000 0.000000 0.309799 S\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.504643 0.000000 0.000000\n0.000000 7.254028 0.000000\n0.000000 0.000000 10.471417\nLi Si Bi O\n4 4 4 16\ndirect\n0.248530 0.491960 0.157106 Li\n0.748530 0.991960 0.342894 Li\n0.248530 0.008040 0.657106 Li\n0.748530 0.508040 0.842894 Li\n0.751079 0.739086 0.090322 Si\n0.251079 0.239086 0.409678 Si\n0.751079 0.760914 0.590322 Si\n0.251079 0.260914 0.909678 Si\n0.249994 0.980944 0.158288 Bi\n0.749994 0.480944 0.341712 Bi\n0.249994 0.519056 0.658288 Bi\n0.749994 0.019056 0.841712 Bi\n0.193460 0.256742 0.063974 O\n0.038255 0.705749 0.124698 O\n0.591429 0.572879 0.158784 O\n0.673103 0.942288 0.151158 O\n0.173103 0.442288 0.348842 O\n0.091429 0.072879 0.341216 O\n0.538255 0.205749 0.375302 O\n0.693460 0.756742 0.436026 O\n0.193460 0.243258 0.563974 O\n0.038255 0.794251 0.624698 O\n0.591429 0.927121 0.658784 O\n0.673103 0.557712 0.651158 O\n0.173103 0.057712 0.848842 O\n0.091429 0.427121 0.841216 O\n0.538255 0.294251 0.875302 O\n0.693460 0.743258 0.936026 O\n",
"nsites": 28,
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"density_atomic": 0.06696443219285797,
"volume": 418.1324187049004,
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"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
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"updated_at": "2021-11-28T01:35:49.266000Z",
"spacegroup": 33
},
{
"id": "mp-1111455",
"created_at": "2022-09-04T14:42:49.802550Z",
"structure_string": "Cs1 Rb2 Pd1 F6\n1.0\n0.000000 4.812153 4.812153\n4.812153 0.000000 4.812153\n4.812153 4.812153 0.000000\nCs Rb Pd F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Pd\n0.785771 0.214229 0.214229 F\n0.214229 0.214229 0.785771 F\n0.214229 0.785771 0.785771 F\n0.214229 0.785771 0.214229 F\n0.785771 0.214229 0.785771 F\n0.785771 0.785771 0.214229 F\n",
"nsites": 10,
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"elements": [
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"Pd",
"F"
],
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"density_atomic": 0.044869550946597635,
"volume": 222.86828793766387,
"volume_molar": 13.421442009008219,
"formula_full": "Cs1 Rb2 Pd1 F6",
"formula_reduced": "CsRb2PdF6",
"formula_anonymous": "ABC2D6",
"energy": -43.65294886999999,
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"updated_at": "2021-11-28T01:35:49.141000Z",
"spacegroup": 225
},
{
"id": "mp-753079",
"created_at": "2022-09-04T14:42:48.042431Z",
"structure_string": "Li1 Mn7 O3 F9\n1.0\n6.371218 0.000000 0.000000\n0.006985 6.419213 0.000000\n0.043989 0.018810 6.452329\nLi Mn O F\n1 7 3 9\ndirect\n0.509309 0.493323 0.510457 Li\n0.062437 0.564257 0.247036 Mn\n0.432392 0.261083 0.060513 Mn\n0.241880 0.928183 0.543304 Mn\n0.988419 0.027203 0.027117 Mn\n0.745828 0.038346 0.413444 Mn\n0.567108 0.767400 0.948299 Mn\n0.957551 0.427651 0.756557 Mn\n0.114628 0.330196 0.031806 O\n0.029895 0.878560 0.315103 O\n0.661166 0.042070 0.096986 O\n0.440893 0.581371 0.201342 F\n0.202540 0.568496 0.575609 F\n0.424970 0.192498 0.441213 F\n0.569833 0.809688 0.589015 F\n0.289088 0.937580 0.872609 F\n0.818883 0.409293 0.437992 F\n0.595354 0.442720 0.817899 F\n0.946935 0.097094 0.683297 F\n0.900888 0.702988 0.930402 F\n",
"nsites": 20,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8415607910632215,
"density_atomic": 0.07578953458972171,
"volume": 263.8886768241525,
"volume_molar": 7.9458737840259825,
"formula_full": "Li1 Mn7 O3 F9",
"formula_reduced": "LiMn7(OF3)3",
"formula_anonymous": "AB3C7D9",
"energy": -150.71747918,
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"updated_at": "2021-11-28T01:35:52.325000Z",
"spacegroup": 1
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{
"id": "mp-1070917",
"created_at": "2022-09-04T14:42:57.140256Z",
"structure_string": "Nd2 Co2 Si1 C1\n1.0\n-1.960001 3.012195 4.477684\n1.960001 -3.012195 4.477684\n1.960001 3.012195 -4.477684\nNd Co Si C\n2 2 1 1\ndirect\n0.690582 0.190582 0.500000 Nd\n0.309418 0.809418 0.500000 Nd\n0.794075 0.500000 0.294075 Co\n0.205925 0.500000 0.705925 Co\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
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"elements": [
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"Si",
"C"
],
"chemical_system": "C-Co-Nd-Si",
"density": 7.010771279183746,
"density_atomic": 0.05674119024271198,
"volume": 105.74328762464864,
"volume_molar": 10.613349375013335,
"formula_full": "Nd2 Co2 Si1 C1",
"formula_reduced": "Nd2Co2SiC",
"formula_anonymous": "ABC2D2",
"energy": -41.07648289,
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"spacegroup": 71
},
{
"id": "mp-1372792",
"created_at": "2022-09-04T14:43:00.257076Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.785856 0.000000 0.000000\n2.893253 5.102729 0.000000\n1.472821 1.008108 9.613033\nLi Mn Co O\n9 2 5 16\ndirect\n0.251093 0.124753 0.244115 Li\n0.247959 0.377795 0.752244 Li\n0.248617 0.624904 0.244962 Li\n0.753020 0.620841 0.247901 Li\n0.749302 0.874620 0.754891 Li\n0.753831 0.131973 0.244447 Li\n0.245202 0.868222 0.755180 Li\n0.749779 0.375085 0.755835 Li\n0.999880 0.500022 0.000009 Li\n0.000709 0.000165 0.999540 Mn\n0.500537 0.750506 0.500063 Mn\n0.000226 0.250213 0.499297 Co\n0.000029 0.749841 0.500593 Co\n0.500158 0.499949 0.000042 Co\n0.500042 0.999690 0.000166 Co\n0.499465 0.249483 0.499965 Co\n0.141057 0.833319 0.111552 O\n0.137242 0.083768 0.616201 O\n0.140183 0.303655 0.107394 O\n0.605699 0.297570 0.102902 O\n0.615453 0.566034 0.617185 O\n0.644705 0.844408 0.115948 O\n0.140974 0.566091 0.618668 O\n0.618577 0.044223 0.613797 O\n0.382650 0.457140 0.384343 O\n0.393676 0.702935 0.898755 O\n0.383615 0.932515 0.384591 O\n0.857349 0.932275 0.384004 O\n0.857141 0.166432 0.889407 O\n0.864068 0.419536 0.380965 O\n0.357072 0.156034 0.883008 O\n0.860690 0.696001 0.892030 O\n",
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],
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"volume": 283.81187172806534,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -145.71890137,
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{
"id": "mp-1114074",
"created_at": "2022-09-04T14:42:57.157864Z",
"structure_string": "Rb2 In1 As1 Cl6\n1.0\n0.000000 5.457668 5.457668\n5.457668 0.000000 5.457668\n5.457668 5.457668 0.000000\nRb In As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.768309 0.231691 0.231691 Cl\n0.231691 0.231691 0.768309 Cl\n0.231691 0.768309 0.768309 Cl\n0.231691 0.768309 0.231691 Cl\n0.768309 0.231691 0.768309 Cl\n0.768309 0.768309 0.231691 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "As-Cl-In-Rb",
"density": 2.9285342017746316,
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"volume": 325.12572622365434,
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"formula_full": "Rb2 In1 As1 Cl6",
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"energy": -36.46538895,
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"spacegroup": 225
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{
"id": "mp-1100637",
"created_at": "2022-09-04T14:42:57.158914Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.444091 10.560238 0.000000\n-1.444091 10.560238 0.000000\n0.000000 4.019891 9.515737\nLi Mn Co O\n9 2 5 16\ndirect\n0.636266 0.636266 0.797581 Li\n0.867089 0.867089 0.456581 Li\n0.130651 0.130651 0.054869 Li\n0.127816 0.127816 0.554369 Li\n0.369111 0.369111 0.196479 Li\n0.628868 0.628868 0.313794 Li\n0.867384 0.867384 0.942181 Li\n0.374461 0.374461 0.676483 Li\n0.250467 0.250467 0.624828 Li\n0.999949 0.999949 0.003968 Mn\n0.499985 0.499985 0.746075 Mn\n0.499651 0.499651 0.253650 Co\n0.753639 0.753639 0.854613 Co\n0.000575 0.000575 0.494204 Co\n0.249458 0.249458 0.126121 Co\n0.746544 0.746544 0.396315 Co\n0.556801 0.556801 0.023715 O\n0.811027 0.811027 0.672375 O\n0.055353 0.055353 0.279331 O\n0.051102 0.051102 0.795763 O\n0.309664 0.309664 0.397965 O\n0.560388 0.560388 0.524505 O\n0.803496 0.803496 0.152163 O\n0.302017 0.302017 0.928616 O\n0.688778 0.688778 0.579302 O\n0.948720 0.948720 0.206625 O\n0.190353 0.190353 0.851425 O\n0.198201 0.198201 0.324268 O\n0.442381 0.442381 0.983887 O\n0.695418 0.695418 0.100009 O\n0.943888 0.943888 0.720160 O\n0.440496 0.440496 0.467776 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.28495155,
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{
"id": "mp-1179227",
"created_at": "2022-09-04T14:42:57.165072Z",
"structure_string": "Sr10 Cr6 Cl2 O24\n1.0\n5.141283 -8.904964 0.000000\n5.141283 8.904964 0.000000\n0.000000 0.000000 7.379301\nSr Cr Cl O\n10 6 2 24\ndirect\n0.998049 0.746016 0.755729 Sr\n0.333333 0.666667 0.497773 Sr\n0.746016 0.747967 0.255729 Sr\n0.666667 0.333333 0.499973 Sr\n0.252033 0.998049 0.255729 Sr\n0.253984 0.252033 0.755729 Sr\n0.001951 0.253984 0.255729 Sr\n0.666667 0.333333 0.997773 Sr\n0.747967 0.001951 0.755729 Sr\n0.333333 0.666667 0.999973 Sr\n0.032102 0.405363 0.753485 Cr\n0.373262 0.967898 0.753485 Cr\n0.594637 0.626738 0.753485 Cr\n0.967898 0.594637 0.253485 Cr\n0.626738 0.032102 0.253485 Cr\n0.405363 0.373262 0.253485 Cr\n0.000000 0.000000 0.509941 Cl\n0.000000 0.000000 0.009941 Cl\n0.161743 0.681526 0.250595 O\n0.735773 0.097953 0.444831 O\n0.093298 0.346885 0.570310 O\n0.264227 0.902047 0.944831 O\n0.130419 0.599694 0.746320 O\n0.253587 0.906702 0.570310 O\n0.519782 0.838257 0.250595 O\n0.480218 0.161743 0.750595 O\n0.653115 0.746413 0.570310 O\n0.400306 0.530725 0.746320 O\n0.318474 0.480218 0.250595 O\n0.362180 0.264227 0.444831 O\n0.906702 0.653115 0.070310 O\n0.838257 0.318474 0.750595 O\n0.869581 0.400306 0.246320 O\n0.097953 0.362180 0.944831 O\n0.902047 0.637820 0.444831 O\n0.599694 0.469275 0.246320 O\n0.346885 0.253587 0.070310 O\n0.681526 0.519782 0.750595 O\n0.637820 0.735773 0.944831 O\n0.746413 0.093298 0.070310 O\n0.469275 0.869581 0.746320 O\n0.530725 0.130419 0.246320 O\n",
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"elements": [
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"formula_full": "Sr10 Cr6 Cl2 O24",
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{
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"structure_string": "Li4 Ni4 P12 O36\n1.0\n9.632796 0.000000 0.000000\n-3.164999 8.809002 0.000000\n-2.374562 -4.057485 8.117119\nLi Ni P O\n4 4 12 36\ndirect\n0.503928 0.932771 0.347350 Li\n0.326100 0.154158 0.360788 Li\n0.673900 0.845842 0.639212 Li\n0.496072 0.067229 0.652650 Li\n0.276072 0.228863 0.750676 Ni\n0.211684 0.296542 0.096873 Ni\n0.788316 0.703458 0.903127 Ni\n0.723928 0.771137 0.249324 Ni\n0.924811 0.089608 0.187721 P\n0.899664 0.151385 0.513902 P\n0.839902 0.213570 0.943770 P\n0.646840 0.393421 0.997369 P\n0.075189 0.910392 0.812279 P\n0.100336 0.848615 0.486098 P\n0.160098 0.786430 0.056230 P\n0.291365 0.658368 0.427017 P\n0.408059 0.562471 0.692086 P\n0.353160 0.606579 0.002631 P\n0.591941 0.437529 0.307914 P\n0.708635 0.341632 0.572983 P\n0.937703 0.189533 0.367992 O\n0.993182 0.727205 0.048544 O\n0.831854 0.167566 0.094848 O\n0.806289 0.376981 0.000205 O\n0.062297 0.810467 0.632008 O\n0.006818 0.272795 0.951456 O\n0.168146 0.832434 0.905152 O\n0.193711 0.623019 0.999795 O\n0.136413 0.693901 0.403655 O\n0.047099 0.174992 0.636628 O\n0.190127 0.098128 0.883565 O\n0.322419 0.426509 0.970710 O\n0.367512 0.635605 0.847506 O\n0.286962 0.592198 0.566042 O\n0.297647 0.925769 0.214068 O\n0.092695 0.139628 0.191489 O\n0.251576 0.517497 0.269044 O\n0.443537 0.822413 0.496918 O\n0.355566 0.375369 0.633389 O\n0.252345 0.015839 0.561435 O\n0.580343 0.680151 0.731985 O\n0.503409 0.251026 0.844537 O\n0.496591 0.748974 0.155463 O\n0.419657 0.319849 0.268015 O\n0.747655 0.984161 0.438565 O\n0.644434 0.624631 0.366611 O\n0.556463 0.177587 0.503082 O\n0.748424 0.482503 0.730956 O\n0.907305 0.860372 0.808511 O\n0.702353 0.074231 0.785932 O\n0.713038 0.407802 0.433958 O\n0.632488 0.364395 0.152494 O\n0.677581 0.573491 0.029290 O\n0.809873 0.901872 0.116435 O\n0.952901 0.825008 0.363372 O\n0.863587 0.306099 0.596345 O\n",
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},
{
"id": "mp-774598",
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"structure_string": "Li12 Mn6 Si12 O36\n1.0\n0.000000 10.715988 12.206132\n3.162734 0.000000 12.206132\n3.162734 10.715988 0.000000\nLi Mn Si O\n12 6 12 36\ndirect\n0.987395 0.987395 0.512605 Li\n0.655488 0.655488 0.844512 Li\n0.082945 0.450587 0.546349 Li\n0.799704 0.067575 0.921292 Li\n0.328708 0.038571 0.450296 Li\n0.703651 0.329882 0.167055 Li\n0.737395 0.737395 0.262605 Li\n0.405488 0.405488 0.594512 Li\n0.329882 0.703651 0.799413 Li\n0.038571 0.328708 0.182425 Li\n0.067575 0.799704 0.211429 Li\n0.450587 0.082945 0.920118 Li\n0.867803 0.867803 0.632197 Mn\n0.920138 0.228081 0.746494 Mn\n0.503506 0.144713 0.329862 Mn\n0.617803 0.617803 0.382197 Mn\n0.144713 0.503506 0.021919 Mn\n0.228081 0.920138 0.105287 Mn\n0.485679 0.485679 0.014321 Si\n0.163850 0.163850 0.336150 Si\n0.558839 0.956984 0.054234 Si\n0.288464 0.579403 0.429730 Si\n0.820270 0.547597 0.961536 Si\n0.195766 0.820057 0.691161 Si\n0.913850 0.913850 0.086150 Si\n0.235679 0.235679 0.764321 Si\n0.820057 0.195766 0.293016 Si\n0.547597 0.820270 0.670597 Si\n0.579403 0.288464 0.702403 Si\n0.956984 0.558839 0.429943 Si\n0.425931 0.984663 0.085304 O\n0.746984 0.292097 0.775914 O\n0.597040 0.023474 0.928151 O\n0.028961 0.828022 0.604217 O\n0.469902 0.420878 0.158325 O\n0.185358 0.078323 0.445617 O\n0.803172 0.680518 0.890964 O\n0.763113 0.504524 0.923612 O\n0.397727 0.122807 0.304455 O\n0.945545 0.074989 0.852273 O\n0.326388 0.441248 0.486887 O\n0.359036 0.624653 0.446828 O\n0.804383 0.959298 0.064642 O\n0.091675 0.299105 0.780098 O\n0.645783 0.711200 0.221039 O\n0.321849 0.798665 0.652960 O\n0.474086 0.064995 0.503016 O\n0.164696 0.745897 0.824069 O\n0.745897 0.164696 0.265337 O\n0.064995 0.474086 0.957903 O\n0.798665 0.321849 0.226526 O\n0.711200 0.645783 0.421978 O\n0.299105 0.091675 0.829122 O\n0.959298 0.804383 0.171677 O\n0.624653 0.359036 0.569482 O\n0.441248 0.326388 0.745476 O\n0.074989 0.945545 0.127193 O\n0.122807 0.397727 0.175011 O\n0.504524 0.763113 0.808752 O\n0.680518 0.803172 0.625347 O\n0.078323 0.185358 0.290702 O\n0.420878 0.469902 0.950895 O\n0.828022 0.028961 0.538800 O\n0.023474 0.597040 0.451335 O\n0.292097 0.746984 0.185005 O\n0.984663 0.425931 0.504103 O\n",
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},
{
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]
}