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{
"id": "mp-1220848",
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"structure_string": "Nd12 Ni28 P20\n1.0\n3.923499 0.000000 0.000000\n0.000000 16.555055 0.000000\n0.000000 8.266809 14.368757\nNd Ni P\n12 28 20\ndirect\n0.000000 0.383838 0.440781 Nd\n0.000000 0.441063 0.175853 Nd\n0.000000 0.175146 0.384058 Nd\n0.500000 0.616385 0.558413 Nd\n0.500000 0.559108 0.824812 Nd\n0.500000 0.824575 0.616369 Nd\n0.000000 0.119593 0.646972 Nd\n0.000000 0.646604 0.233862 Nd\n0.000000 0.235855 0.120337 Nd\n0.500000 0.878465 0.355309 Nd\n0.500000 0.354279 0.765288 Nd\n0.500000 0.766129 0.880129 Nd\n0.000000 0.300338 0.656498 Ni\n0.000000 0.657816 0.042641 Ni\n0.000000 0.041537 0.301928 Ni\n0.500000 0.696441 0.346670 Ni\n0.500000 0.344088 0.957792 Ni\n0.500000 0.956788 0.696797 Ni\n0.000000 0.932524 0.825993 Ni\n0.000000 0.825411 0.241850 Ni\n0.000000 0.248532 0.926310 Ni\n0.500000 0.074219 0.175344 Ni\n0.500000 0.176220 0.751375 Ni\n0.500000 0.750312 0.073803 Ni\n0.000000 0.986955 0.565610 Ni\n0.000000 0.565590 0.447222 Ni\n0.000000 0.446746 0.986697 Ni\n0.500000 0.013530 0.432962 Ni\n0.500000 0.433635 0.552848 Ni\n0.500000 0.553821 0.013972 Ni\n0.000000 0.716771 0.774096 Ni\n0.000000 0.774152 0.508930 Ni\n0.000000 0.509912 0.716201 Ni\n0.500000 0.284145 0.225711 Ni\n0.500000 0.225707 0.491180 Ni\n0.500000 0.490912 0.283364 Ni\n0.000000 0.088511 0.058683 Ni\n0.500000 0.941216 0.149612 Ni\n0.500000 0.149956 0.910298 Ni\n0.500000 0.905310 0.937867 Ni\n0.000000 0.667079 0.666371 P\n0.500000 0.333280 0.333455 P\n0.000000 0.819641 0.982644 P\n0.000000 0.978313 0.202299 P\n0.000000 0.198190 0.817891 P\n0.500000 0.182070 0.021107 P\n0.500000 0.019048 0.795215 P\n0.500000 0.795343 0.186061 P\n0.000000 0.872649 0.723104 P\n0.000000 0.723112 0.404397 P\n0.000000 0.405724 0.871451 P\n0.500000 0.128723 0.277132 P\n0.500000 0.277277 0.594801 P\n0.500000 0.594462 0.128494 P\n0.000000 0.608886 0.928982 P\n0.000000 0.928703 0.462630 P\n0.000000 0.462661 0.608807 P\n0.500000 0.392363 0.071077 P\n0.500000 0.070797 0.538031 P\n0.500000 0.537745 0.390914 P\n",
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"elements": [
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"density": 7.105774663488681,
"density_atomic": 0.06428769816279047,
"volume": 933.3045312661051,
"volume_molar": 9.36748543205051,
"formula_full": "Nd12 Ni28 P20",
"formula_reduced": "Nd3Ni7P5",
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"energy": -382.9258561,
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"updated_at": "2021-11-28T01:37:10.355000Z",
"spacegroup": 6
},
{
"id": "mp-1219151",
"created_at": "2022-09-04T14:45:56.667710Z",
"structure_string": "Sm4 Ga7 Ag5\n1.0\n4.443152 0.000000 0.000000\n0.000000 7.099360 0.000000\n0.000000 0.042396 10.371152\nSm Ga Ag\n4 7 5\ndirect\n0.500000 0.783093 0.170056 Sm\n0.500000 0.282033 0.330323 Sm\n0.000000 0.215587 0.830836 Sm\n0.000000 0.717483 0.669773 Sm\n0.500000 0.922283 0.847689 Ga\n0.500000 0.421963 0.652021 Ga\n0.000000 0.078573 0.152110 Ga\n0.000000 0.578089 0.347723 Ga\n0.500000 0.202758 0.037660 Ga\n0.000000 0.297971 0.537471 Ga\n0.000000 0.797017 0.962269 Ga\n0.500000 0.540593 0.902457 Ag\n0.500000 0.043396 0.599017 Ag\n0.000000 0.458946 0.097763 Ag\n0.000000 0.959751 0.402017 Ag\n0.500000 0.700465 0.460814 Ag\n",
"nsites": 16,
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"elements": [
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"Ga",
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],
"chemical_system": "Ag-Ga-Sm",
"density": 8.267813800511034,
"density_atomic": 0.048908305165367136,
"volume": 327.14280214579776,
"volume_molar": 12.313125019642651,
"formula_full": "Sm4 Ga7 Ag5",
"formula_reduced": "Sm4Ga7Ag5",
"formula_anonymous": "A4B5C7",
"energy": -62.13453548,
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"updated_at": "2021-11-28T01:37:10.333000Z",
"spacegroup": 6
},
{
"id": "mp-758017",
"created_at": "2022-09-04T14:45:57.147551Z",
"structure_string": "Li4 Mn3 Co1 P4 O16\n1.0\n6.118800 0.000000 0.000000\n0.000000 4.774759 0.000000\n0.000000 0.036646 10.528534\nLi Mn Co P O\n4 3 1 4 16\ndirect\n0.250455 0.999285 0.000850 Li\n0.749545 0.999285 0.000850 Li\n0.748961 0.499802 0.499304 Li\n0.251039 0.499802 0.499304 Li\n0.500000 0.521369 0.780617 Mn\n0.000000 0.477676 0.219719 Mn\n0.000000 0.022793 0.717767 Mn\n0.500000 0.974999 0.278649 Co\n0.000000 0.919325 0.406018 P\n0.000000 0.585481 0.907268 P\n0.500000 0.411951 0.095891 P\n0.500000 0.084649 0.590716 P\n0.000000 0.789458 0.541959 O\n0.203816 0.790711 0.335540 O\n0.796184 0.790711 0.335540 O\n0.500000 0.762545 0.595914 O\n0.500000 0.734304 0.099126 O\n0.201803 0.718388 0.837337 O\n0.798197 0.718388 0.837337 O\n0.000000 0.708583 0.043710 O\n0.500000 0.291843 0.958559 O\n0.700541 0.275966 0.165993 O\n0.299459 0.275966 0.165993 O\n0.000000 0.263478 0.904511 O\n0.000000 0.240826 0.404839 O\n0.701167 0.217886 0.661442 O\n0.298833 0.217886 0.661442 O\n0.500000 0.206645 0.453807 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O-P",
"density": 3.408519954812394,
"density_atomic": 0.09102745767112444,
"volume": 307.5994948816648,
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"formula_full": "Li4 Mn3 Co1 P4 O16",
"formula_reduced": "Li4Mn3Co(PO4)4",
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"updated_at": "2021-11-28T01:37:13.076000Z",
"spacegroup": 6
},
{
"id": "mp-1100563",
"created_at": "2022-09-04T14:45:57.757317Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.883713 0.000000 0.000000\n0.000000 5.218821 0.000000\n0.000000 2.281771 19.340017\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.868266 0.869625 Li\n0.500000 0.633506 0.626167 Li\n0.500000 0.369103 0.376225 Li\n0.500000 0.127387 0.127426 Li\n0.000000 0.366549 0.868457 Li\n0.000000 0.126427 0.629410 Li\n0.000000 0.881499 0.374922 Li\n0.000000 0.626505 0.127670 Li\n0.000000 0.750256 0.748936 Li\n0.000000 0.997081 0.999633 Mn\n0.500000 0.497866 0.997964 Mn\n0.000000 0.501332 0.500364 Co\n0.000000 0.250640 0.250734 Co\n0.500000 0.251298 0.749365 Co\n0.500000 0.000702 0.501962 Co\n0.500000 0.750128 0.250856 Co\n0.500000 0.156233 0.940948 O\n0.500000 0.990166 0.696650 O\n0.500000 0.676615 0.447191 O\n0.500000 0.435826 0.193472 O\n0.000000 0.658509 0.938430 O\n0.000000 0.418271 0.694404 O\n0.000000 0.171654 0.441371 O\n0.000000 0.938386 0.192161 O\n0.500000 0.512689 0.802358 O\n0.500000 0.328151 0.553878 O\n0.500000 0.064554 0.307350 O\n0.500000 0.836498 0.058095 O\n0.000000 0.082789 0.804261 O\n0.000000 0.826439 0.563151 O\n0.000000 0.563130 0.309167 O\n0.000000 0.341544 0.057397 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.124838855743819,
"density_atomic": 0.10994328022919139,
"volume": 291.0591709951872,
"volume_molar": 5.47749780381852,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.09759201,
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"updated_at": "2021-11-28T01:37:10.625000Z",
"spacegroup": 6
},
{
"id": "mp-1175320",
"created_at": "2022-09-04T14:45:57.944267Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865736 0.000000 0.000000\n0.000000 8.687069 0.000000\n0.000000 4.227036 8.760965\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.828985 0.833299 Li\n0.500000 0.505085 0.505644 Li\n0.500000 0.167297 0.158387 Li\n0.000000 0.471278 0.993484 Li\n0.000000 0.194243 0.668900 Li\n0.000000 0.832337 0.335176 Li\n0.500000 0.337328 0.834195 Li\n0.000000 0.021807 0.993768 Mn\n0.000000 0.332431 0.334007 Mn\n0.500000 0.675834 0.160848 Mn\n0.500000 0.986474 0.507483 Mn\n0.000000 0.646601 0.671488 Co\n0.500000 0.079208 0.845149 O\n0.500000 0.729039 0.523813 O\n0.500000 0.405150 0.179214 O\n0.000000 0.768603 0.008256 O\n0.000000 0.441718 0.667125 O\n0.000000 0.063862 0.356373 O\n0.500000 0.590330 0.816438 O\n0.500000 0.260316 0.488974 O\n0.500000 0.936312 0.145915 O\n0.000000 0.229826 0.999891 O\n0.000000 0.894685 0.659800 O\n0.000000 0.601251 0.312373 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9534559015066666,
"density_atomic": 0.11003981356024564,
"volume": 218.10287770853276,
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.00001248,
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{
"id": "mp-1311459",
"created_at": "2022-09-04T14:45:58.670980Z",
"structure_string": "Sr10 Mn10 O26\n1.0\n-7.766790 0.000037 -0.000027\n-3.883365 0.009681 8.752950\n-0.000042 8.738357 0.009516\nSr Mn O\n10 10 26\ndirect\n0.998878 0.501208 0.499465 Sr\n0.499918 0.501190 0.499464 Sr\n0.191994 0.115719 0.282193 Sr\n0.692282 0.115722 0.282188 Sr\n0.108413 0.282437 0.885735 Sr\n0.609126 0.282442 0.885744 Sr\n0.890674 0.717505 0.114226 Sr\n0.391844 0.717489 0.114223 Sr\n0.807832 0.884730 0.717977 Sr\n0.307448 0.884723 0.717969 Sr\n0.499784 0.000356 0.999875 Mn\n0.000139 0.999779 0.000009 Mn\n0.299694 0.400625 0.195578 Mn\n0.700247 0.599505 0.804785 Mn\n0.097932 0.804178 0.399088 Mn\n0.799708 0.400604 0.194438 Mn\n0.200174 0.599610 0.805590 Mn\n0.402380 0.195210 0.600303 Mn\n0.902378 0.195216 0.600135 Mn\n0.597534 0.804969 0.399037 Mn\n0.250268 0.999546 0.000441 O\n0.750185 0.999562 0.000447 O\n0.298853 0.402305 0.713896 O\n0.798704 0.402621 0.716988 O\n0.140364 0.719249 0.597043 O\n0.640654 0.718674 0.596825 O\n0.200429 0.599101 0.285132 O\n0.701215 0.597548 0.285570 O\n0.358152 0.283709 0.403687 O\n0.856415 0.287137 0.403266 O\n0.464013 0.071995 0.788637 O\n0.964201 0.071634 0.789809 O\n0.393738 0.212517 0.070027 O\n0.894443 0.211124 0.071988 O\n0.034314 0.931351 0.214516 O\n0.535581 0.928845 0.212435 O\n0.105419 0.789143 0.930092 O\n0.607040 0.785958 0.930095 O\n0.955414 0.588483 0.833801 O\n0.456099 0.588496 0.833789 O\n0.043356 0.412480 0.166291 O\n0.544165 0.412482 0.166290 O\n0.834307 0.831474 0.408854 O\n0.334231 0.831470 0.408848 O\n0.171169 0.159938 0.586595 O\n0.668891 0.159943 0.586617 O\n",
"nsites": 46,
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"formula_full": "Sr10 Mn10 O26",
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{
"id": "mp-766539",
"created_at": "2022-09-04T14:45:58.550617Z",
"structure_string": "Li12 Fe1 Ni3 P4 C4 O28\n1.0\n6.446846 0.000000 0.000000\n0.000000 8.377666 0.000000\n0.000000 0.794319 9.909994\nLi Fe Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901653 0.618550 Li\n0.000000 0.904889 0.117795 Li\n0.229443 0.723573 0.876464 Li\n0.770557 0.723573 0.876464 Li\n0.230020 0.724679 0.377067 Li\n0.769980 0.724679 0.377067 Li\n0.728724 0.276595 0.623353 Li\n0.271276 0.276595 0.623353 Li\n0.727567 0.276458 0.122166 Li\n0.272433 0.276458 0.122166 Li\n0.500000 0.096871 0.882222 Li\n0.500000 0.097149 0.382832 Li\n0.000000 0.337277 0.390424 Fe\n0.500000 0.667272 0.604402 Ni\n0.500000 0.667784 0.103316 Ni\n0.000000 0.332676 0.896895 Ni\n0.000000 0.585759 0.641337 P\n0.000000 0.588379 0.138330 P\n0.500000 0.415005 0.860585 P\n0.500000 0.414214 0.360489 P\n0.500000 0.960757 0.648431 C\n0.500000 0.961032 0.148452 C\n0.000000 0.039361 0.851488 C\n0.000000 0.033468 0.352253 C\n0.500000 0.923428 0.524392 O\n0.000000 0.891942 0.821047 O\n0.500000 0.924164 0.024445 O\n0.500000 0.844287 0.743505 O\n0.000000 0.886573 0.320897 O\n0.500000 0.844388 0.243555 O\n0.187108 0.690531 0.589297 O\n0.812892 0.690531 0.589297 O\n0.187372 0.691973 0.085754 O\n0.812628 0.691973 0.085754 O\n0.500000 0.582336 0.914793 O\n0.000000 0.563095 0.798864 O\n0.500000 0.581591 0.415484 O\n0.000000 0.569880 0.295770 O\n0.500000 0.437572 0.702915 O\n0.000000 0.418176 0.586458 O\n0.500000 0.437399 0.202920 O\n0.000000 0.417761 0.088243 O\n0.312854 0.309345 0.912104 O\n0.687146 0.309345 0.912104 O\n0.685721 0.308689 0.412155 O\n0.314279 0.308689 0.412155 O\n0.000000 0.156074 0.756289 O\n0.500000 0.108419 0.679094 O\n0.000000 0.149458 0.255993 O\n0.000000 0.077251 0.975419 O\n0.500000 0.108694 0.179481 O\n0.000000 0.070282 0.475911 O\n",
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"volume": 535.2340443284954,
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"formula_full": "Li12 Fe1 Ni3 P4 C4 O28",
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},
{
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"created_at": "2022-09-04T14:45:59.335919Z",
"structure_string": "Mg1 Cd4 Tc4 O12\n1.0\n5.703138 0.161250 -0.000145\n0.149813 5.531968 0.000030\n-0.000064 0.000022 7.990991\nMg Cd Tc O\n1 4 4 12\ndirect\n0.721131 0.639528 0.250019 Mg\n0.419573 0.317215 0.249983 Cd\n0.975307 0.075440 0.250006 Cd\n0.527180 0.473210 0.749933 Cd\n0.007665 0.985537 0.749983 Cd\n0.025959 0.517085 0.985363 Tc\n0.502579 0.991132 0.508651 Tc\n0.025944 0.517200 0.514626 Tc\n0.502592 0.991084 0.991343 Tc\n0.824538 0.825950 0.046929 O\n0.719651 0.338982 0.445332 O\n0.205717 0.203051 0.551918 O\n0.312069 0.707516 0.935571 O\n0.205743 0.202935 0.948134 O\n0.312085 0.707570 0.564371 O\n0.824613 0.826060 0.453129 O\n0.719679 0.338876 0.054725 O\n0.429943 0.880046 0.249978 O\n0.071903 0.487482 0.250016 O\n0.610441 0.065354 0.750012 O\n0.912832 0.563513 0.749979 O\n",
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