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{
"id": "mp-557126",
"created_at": "2022-09-04T14:46:34.085132Z",
"structure_string": "Na4 Pr4 Si24 O56\n1.0\n-3.886544 7.818076 9.990821\n3.886544 -7.818076 9.990821\n3.886544 7.818076 -9.990821\nNa Pr Si O\n4 4 24 56\ndirect\n0.750000 0.750000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.021563 0.250000 0.771563 Pr\n0.521563 0.750000 0.771563 Pr\n0.978437 0.750000 0.228437 Pr\n0.478437 0.250000 0.228437 Pr\n0.472639 0.003654 0.770090 Si\n0.027361 0.797451 0.531015 Si\n0.333487 0.731773 0.065260 Si\n0.766436 0.297451 0.770090 Si\n0.633786 0.677401 0.311187 Si\n0.275884 0.092205 0.660441 Si\n0.733564 0.503654 0.531015 Si\n0.866214 0.177401 0.043615 Si\n0.224116 0.884557 0.816321 Si\n0.972639 0.202549 0.468985 Si\n0.775884 0.115443 0.183679 Si\n0.166513 0.231773 0.398286 Si\n0.068236 0.407795 0.183679 Si\n0.833487 0.768227 0.601714 Si\n0.266436 0.496346 0.468985 Si\n0.568236 0.384557 0.660441 Si\n0.527361 0.996346 0.229910 Si\n0.666513 0.268227 0.934740 Si\n0.931764 0.592205 0.816321 Si\n0.133786 0.822599 0.956385 Si\n0.724116 0.907795 0.339559 Si\n0.366214 0.322599 0.688813 Si\n0.431764 0.615443 0.339559 Si\n0.233564 0.702549 0.229910 Si\n0.883703 0.426235 0.933666 O\n0.383703 0.450037 0.457468 O\n0.142515 0.809993 0.826335 O\n0.702222 0.915073 0.981319 O\n0.856224 0.121041 0.311057 O\n0.810136 0.603594 0.542193 O\n0.797778 0.779097 0.212851 O\n0.066246 0.279097 0.981319 O\n0.770069 0.257611 0.027680 O\n0.642515 0.816180 0.332522 O\n0.310136 0.767943 0.206542 O\n0.189864 0.396406 0.457807 O\n0.492569 0.950037 0.066334 O\n0.992569 0.926235 0.542532 O\n0.857485 0.190007 0.173665 O\n0.061401 0.267943 0.457807 O\n0.137589 0.031053 0.168642 O\n0.205256 0.892260 0.428107 O\n0.689864 0.232057 0.793458 O\n0.362411 0.531053 0.893464 O\n0.116297 0.573765 0.066334 O\n0.690016 0.378959 0.735183 O\n0.616297 0.549963 0.542532 O\n0.483658 0.309993 0.667478 O\n0.202222 0.220903 0.787149 O\n0.933754 0.720903 0.018681 O\n0.983658 0.316180 0.173665 O\n0.356224 0.045167 0.735183 O\n0.561401 0.103594 0.793458 O\n0.729931 0.757611 0.487542 O\n0.007431 0.073765 0.457468 O\n0.809984 0.545167 0.688943 O\n0.294744 0.722851 0.687004 O\n0.862411 0.968947 0.831358 O\n0.229931 0.742389 0.972320 O\n0.297778 0.084927 0.018681 O\n0.016342 0.683820 0.826335 O\n0.566246 0.584927 0.787149 O\n0.190016 0.454833 0.311057 O\n0.964153 0.392260 0.687004 O\n0.035847 0.607740 0.312996 O\n0.643776 0.954833 0.264817 O\n0.705256 0.277149 0.312996 O\n0.433754 0.415073 0.212851 O\n0.535847 0.222851 0.428107 O\n0.516342 0.690007 0.332522 O\n0.270069 0.242389 0.512458 O\n0.507431 0.049963 0.933666 O\n0.309984 0.621041 0.264817 O\n0.464153 0.777149 0.571893 O\n0.794744 0.107740 0.571893 O\n0.357485 0.183820 0.667478 O\n0.143776 0.878959 0.688943 O\n0.637589 0.468947 0.106536 O\n0.438599 0.896406 0.206542 O\n0.938599 0.732057 0.542193 O\n",
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"volume": 1214.2962282322633,
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"formula_full": "Na4 Pr4 Si24 O56",
"formula_reduced": "NaPr(Si3O7)2",
"formula_anonymous": "ABC6D14",
"energy": -720.4717687,
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"updated_at": "2021-11-28T01:37:29.618000Z",
"spacegroup": 72
},
{
"id": "mp-771001",
"created_at": "2022-09-04T14:46:34.181753Z",
"structure_string": "Li4 Ti3 Fe5 O16\n1.0\n2.917234 4.974396 0.000000\n-2.917234 4.974396 0.000000\n0.000000 0.136208 9.675609\nLi Ti Fe O\n4 3 5 16\ndirect\n0.670560 0.670560 0.891898 Li\n0.991157 0.991157 0.993388 Li\n0.994921 0.994921 0.496026 Li\n0.337105 0.337105 0.397404 Li\n0.347145 0.837844 0.218293 Ti\n0.837844 0.347145 0.218293 Ti\n0.173553 0.173553 0.721362 Ti\n0.669460 0.669460 0.502624 Fe\n0.825818 0.825818 0.210538 Fe\n0.339749 0.339749 0.996581 Fe\n0.174771 0.656391 0.711633 Fe\n0.656391 0.174771 0.711633 Fe\n0.327382 0.832170 0.600627 O\n0.518972 0.518972 0.331597 O\n0.658416 0.658416 0.096588 O\n0.998332 0.998332 0.308403 O\n0.994174 0.994174 0.805946 O\n0.832170 0.327382 0.600627 O\n0.524830 0.966294 0.338374 O\n0.966294 0.524830 0.338374 O\n0.163383 0.163383 0.097838 O\n0.837784 0.837784 0.611167 O\n0.036990 0.485168 0.834333 O\n0.485168 0.036990 0.834333 O\n0.336743 0.336743 0.604498 O\n0.151871 0.671734 0.103950 O\n0.480745 0.480745 0.828437 O\n0.671734 0.151871 0.103950 O\n",
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"elements": [
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"Ti",
"Fe",
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],
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"density": 4.178214733828297,
"density_atomic": 0.09970985938993339,
"volume": 280.8147576510057,
"volume_molar": 6.03966427878444,
"formula_full": "Li4 Ti3 Fe5 O16",
"formula_reduced": "Li4Ti3Fe5O16",
"formula_anonymous": "A3B4C5D16",
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"updated_at": "2021-11-28T01:37:35.572000Z",
"spacegroup": 8
},
{
"id": "mp-1175898",
"created_at": "2022-09-04T14:46:34.260250Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.831720 0.000000 0.000000\n0.000000 5.068060 0.000000\n0.000000 1.668629 9.711507\nLi Mn Co O\n9 2 5 16\ndirect\n0.001444 0.247598 0.242079 Li\n0.243126 0.247320 0.759430 Li\n0.502447 0.252677 0.242854 Li\n0.243126 0.752680 0.240570 Li\n0.502447 0.747323 0.757146 Li\n0.752431 0.751683 0.241692 Li\n0.752431 0.248317 0.758308 Li\n0.001444 0.752402 0.757921 Li\n0.000643 0.000000 0.000000 Li\n0.999773 0.500000 0.500000 Mn\n0.248211 0.500000 0.000000 Mn\n0.500208 0.500000 0.500000 Co\n0.757570 0.500000 0.000000 Co\n0.500944 0.000000 0.000000 Co\n0.747981 0.000000 0.500000 Co\n0.252042 0.000000 0.500000 Co\n0.759535 0.378161 0.387082 O\n0.010517 0.392428 0.885241 O\n0.236989 0.376257 0.389705 O\n0.002564 0.854129 0.387184 O\n0.266456 0.860322 0.892686 O\n0.503394 0.862650 0.386308 O\n0.485680 0.377472 0.885013 O\n0.738725 0.859844 0.887253 O\n0.266456 0.139678 0.107314 O\n0.503394 0.137350 0.613692 O\n0.738725 0.140156 0.112747 O\n0.485680 0.622528 0.114987 O\n0.759535 0.621839 0.612918 O\n0.010517 0.607572 0.114759 O\n0.002564 0.145871 0.612816 O\n0.236989 0.623743 0.610295 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.182762786707961,
"density_atomic": 0.1114871822328052,
"volume": 287.0285117905148,
"volume_molar": 5.401644062924374,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.86898971,
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"spacegroup": 3
},
{
"id": "mp-1194538",
"created_at": "2022-09-04T14:46:32.477807Z",
"structure_string": "Nd10 As8 Au3 O10\n1.0\n-4.631846 4.631846 7.385357\n4.631846 -4.631846 7.385357\n4.631846 4.631846 -7.385357\nNd As Au O\n10 8 3 10\ndirect\n0.337359 0.337359 0.000000 Nd\n0.662641 0.662641 0.000000 Nd\n0.119749 0.725463 0.195417 Nd\n0.530046 0.924332 0.804583 Nd\n0.725463 0.530046 0.605714 Nd\n0.924332 0.119749 0.394286 Nd\n0.880251 0.274537 0.804583 Nd\n0.469954 0.075668 0.195417 Nd\n0.274537 0.469954 0.394286 Nd\n0.075668 0.880251 0.605714 Nd\n0.247576 0.128513 0.376090 As\n0.752424 0.871487 0.623910 As\n0.128513 0.752424 0.880937 As\n0.871487 0.247576 0.119063 As\n0.269677 0.407907 0.677584 As\n0.730323 0.592093 0.322416 As\n0.407907 0.730323 0.138230 As\n0.592093 0.269677 0.861770 As\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.451676 0.354953 0.297907 O\n0.057046 0.153769 0.702093 O\n0.354953 0.057046 0.903277 O\n0.153769 0.451676 0.096723 O\n0.548324 0.645047 0.702093 O\n0.942954 0.846231 0.297907 O\n0.645047 0.942954 0.096723 O\n0.846231 0.548324 0.903277 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 31,
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"elements": [
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],
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"formula_full": "Nd10 As8 Au3 O10",
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"spacegroup": 87
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{
"id": "mp-1221941",
"created_at": "2022-09-04T14:46:32.475902Z",
"structure_string": "Mn2 Re2 C20 O20\n1.0\n3.647027 9.113697 0.000000\n-3.647027 9.113697 0.000000\n0.000000 8.870827 11.889341\nMn Re C O\n2 2 20 20\ndirect\n0.303758 0.837394 0.027221 Mn\n0.162606 0.696242 0.972779 Mn\n0.697146 0.163497 0.473136 Re\n0.836503 0.302854 0.526864 Re\n0.396898 0.917611 0.051023 C\n0.082389 0.603102 0.948977 C\n0.597998 0.078236 0.447807 C\n0.921764 0.402002 0.552193 C\n0.269496 0.023496 0.886523 C\n0.976504 0.730504 0.113477 C\n0.732332 0.962434 0.624020 C\n0.037566 0.267668 0.375980 C\n0.567416 0.635561 0.961604 C\n0.364439 0.432584 0.038396 C\n0.413149 0.378887 0.543237 C\n0.621113 0.586851 0.456763 C\n0.311917 0.641925 0.164662 C\n0.358075 0.688083 0.835338 C\n0.686859 0.372544 0.325100 C\n0.627456 0.313141 0.674900 C\n0.031478 0.022544 0.093711 C\n0.977456 0.968522 0.906289 C\n0.988562 0.963723 0.401467 C\n0.036277 0.011438 0.598533 C\n0.247512 0.140763 0.799188 O\n0.859237 0.752488 0.200812 O\n0.755251 0.845188 0.711336 O\n0.154812 0.244749 0.288664 O\n0.458300 0.969310 0.064448 O\n0.030690 0.541700 0.935552 O\n0.536534 0.026360 0.434256 O\n0.973640 0.463466 0.565744 O\n0.311454 0.524011 0.251539 O\n0.475989 0.688546 0.748461 O\n0.688357 0.490176 0.238039 O\n0.509824 0.311643 0.761961 O\n0.863405 0.135428 0.138623 O\n0.864572 0.136595 0.861377 O\n0.156433 0.851036 0.356059 O\n0.148964 0.843567 0.643941 O\n0.731855 0.509379 0.922436 O\n0.490621 0.268145 0.077564 O\n0.248658 0.505267 0.582321 O\n0.494733 0.751342 0.417679 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 790.3534313543959,
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"formula_full": "Mn2 Re2 C20 O20",
"formula_reduced": "MnRe(CO)10",
"formula_anonymous": "ABC10D10",
"energy": -366.65499811,
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"spacegroup": 5
},
{
"id": "mp-766526",
"created_at": "2022-09-04T14:46:32.543127Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n8.851870 0.000000 0.000000\n-2.729533 8.460543 0.000000\n-1.527319 -2.156311 10.095872\nLi Mn B O\n11 12 12 36\ndirect\n0.721180 0.739079 0.021655 Li\n0.971046 0.988330 0.270822 Li\n0.062856 0.345318 0.045760 Li\n0.563325 0.845715 0.545477 Li\n0.340897 0.040964 0.061179 Li\n0.591232 0.291098 0.309084 Li\n0.840303 0.541143 0.556498 Li\n0.470364 0.487819 0.770718 Li\n0.221315 0.237604 0.519279 Li\n0.813097 0.095855 0.796184 Li\n0.091397 0.791278 0.808469 Li\n0.936881 0.928560 0.566741 Mn\n0.433858 0.430015 0.070670 Mn\n0.680880 0.678448 0.317491 Mn\n0.984880 0.352745 0.335183 Mn\n0.728299 0.101078 0.087054 Mn\n0.086502 0.719830 0.098419 Mn\n0.334987 0.964226 0.348601 Mn\n0.476916 0.849086 0.835578 Mn\n0.231172 0.597758 0.580595 Mn\n0.834405 0.474680 0.845007 Mn\n0.584915 0.223151 0.596560 Mn\n0.188916 0.178199 0.818315 Mn\n0.790898 0.459474 0.125308 B\n0.459156 0.797094 0.123538 B\n0.291192 0.957456 0.624362 B\n0.036937 0.708286 0.376463 B\n0.999073 0.998503 0.999921 B\n0.505684 0.500699 0.504154 B\n0.248075 0.241397 0.248138 B\n0.750112 0.750967 0.750330 B\n0.959182 0.291529 0.624683 B\n0.709074 0.043235 0.373434 B\n0.541275 0.208844 0.875734 B\n0.209429 0.542779 0.873520 B\n0.882630 0.963293 0.077764 O\n0.830677 0.578203 0.049929 O\n0.497164 0.911061 0.044944 O\n0.546223 0.692058 0.132214 O\n0.799088 0.941313 0.379593 O\n0.878404 0.353532 0.130880 O\n0.909055 0.699872 0.442703 O\n0.665434 0.448000 0.193262 O\n0.334320 0.794552 0.189673 O\n0.078739 0.826700 0.299642 O\n0.991323 0.408862 0.549835 O\n0.742324 0.161676 0.299013 O\n0.762717 0.878329 0.684808 O\n0.251195 0.351202 0.168823 O\n0.529250 0.632625 0.447803 O\n0.357635 0.155617 0.247500 O\n0.855224 0.662075 0.740430 O\n0.606048 0.406001 0.491844 O\n0.382799 0.856048 0.633830 O\n0.121737 0.604673 0.386294 O\n0.166940 0.946716 0.693358 O\n0.583457 0.026246 0.443137 O\n0.835035 0.275307 0.695433 O\n0.384305 0.459387 0.578227 O\n0.632854 0.712250 0.827162 O\n0.132887 0.209555 0.328374 O\n0.325748 0.070867 0.543904 O\n0.577621 0.325512 0.798648 O\n0.241553 0.659787 0.797657 O\n0.104160 0.909611 0.992104 O\n0.299608 0.440475 0.880235 O\n0.049809 0.188894 0.630473 O\n0.630945 0.104705 0.882512 O\n0.416523 0.196328 0.944404 O\n0.084995 0.527703 0.944202 O\n0.008651 0.121656 0.929608 O\n",
"nsites": 71,
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"elements": [
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],
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"density": 3.165423263366163,
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"volume": 756.0962776953534,
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"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -566.545641,
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},
{
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