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{
"id": "mp-757258",
"created_at": "2022-09-04T14:43:45.272010Z",
"structure_string": "Fe26 Ni4 O40\n1.0\n3.026172 5.255118 0.000000\n-3.026172 5.255118 0.000000\n0.000000 3.538897 24.688681\nFe Ni O\n26 4 40\ndirect\n0.699308 0.201185 0.897940 Fe\n0.674978 0.674978 0.974402 Fe\n0.600537 0.600537 0.700300 Fe\n0.002422 0.002422 0.000170 Fe\n0.728531 0.728531 0.825213 Fe\n0.201185 0.699308 0.897940 Fe\n0.598978 0.099884 0.699506 Fe\n0.500598 0.997517 0.501722 Fe\n0.099884 0.598978 0.699506 Fe\n0.072654 0.072654 0.773490 Fe\n0.475101 0.475101 0.575428 Fe\n0.873399 0.873399 0.377642 Fe\n0.995919 0.995919 0.502305 Fe\n0.125702 0.125702 0.625273 Fe\n0.524632 0.524632 0.425557 Fe\n0.923329 0.923329 0.225552 Fe\n0.997517 0.500598 0.501722 Fe\n0.902282 0.398201 0.299941 Fe\n0.398201 0.902282 0.299941 Fe\n0.798355 0.301731 0.100894 Fe\n0.276906 0.276906 0.173720 Fe\n0.399449 0.399449 0.299944 Fe\n0.797954 0.797954 0.101263 Fe\n0.200541 0.200541 0.401513 Fe\n0.326138 0.326138 0.023625 Fe\n0.301731 0.798355 0.100894 Fe\n0.798347 0.798347 0.599960 Ni\n0.200147 0.200147 0.899019 Ni\n0.398896 0.398896 0.799546 Ni\n0.599526 0.599526 0.199751 Ni\n0.853699 0.329327 0.948803 O\n0.862439 0.862439 0.947469 O\n0.542763 0.542763 0.852722 O\n0.756881 0.756881 0.747554 O\n0.355459 0.355459 0.944624 O\n0.546415 0.064589 0.852630 O\n0.064589 0.546415 0.852630 O\n0.951940 0.462184 0.652520 O\n0.248527 0.734726 0.749259 O\n0.734726 0.248527 0.749259 O\n0.329327 0.853699 0.948803 O\n0.653504 0.653504 0.551589 O\n0.855266 0.855266 0.456719 O\n0.045427 0.045427 0.853893 O\n0.441673 0.441673 0.655118 O\n0.257513 0.257513 0.748311 O\n0.940474 0.940474 0.653971 O\n0.462184 0.951940 0.652520 O\n0.868471 0.334942 0.448796 O\n0.334942 0.868471 0.448796 O\n0.664465 0.138859 0.549218 O\n0.520383 0.066435 0.345765 O\n0.138859 0.664465 0.549218 O\n0.068493 0.068493 0.346157 O\n0.740077 0.740077 0.253307 O\n0.552429 0.552429 0.344277 O\n0.344054 0.344054 0.446704 O\n0.943724 0.943724 0.148469 O\n0.145238 0.145238 0.547783 O\n0.741698 0.264510 0.253076 O\n0.264510 0.741698 0.253076 O\n0.668643 0.132078 0.049033 O\n0.066435 0.520383 0.345765 O\n0.938236 0.466285 0.148713 O\n0.466285 0.938236 0.148713 O\n0.656330 0.656330 0.051065 O\n0.456298 0.456298 0.149911 O\n0.248979 0.248979 0.253400 O\n0.143417 0.143417 0.047656 O\n0.132078 0.668643 0.049033 O\n",
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"volume": 785.2428032005349,
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"formula_full": "Fe26 Ni4 O40",
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"formula_anonymous": "A2B13C20",
"energy": -550.11144701,
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"updated_at": "2021-11-28T01:36:14.347000Z",
"spacegroup": 8
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{
"id": "mp-1176057",
"created_at": "2022-09-04T14:43:45.742728Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.964063 0.000000 0.000000\n0.392163 9.861333 0.000000\n1.318862 2.967875 9.853071\nLi Mn Co O\n9 2 5 16\ndirect\n0.927836 0.687411 0.131642 Li\n0.420637 0.177127 0.131941 Li\n0.318029 0.564338 0.379302 Li\n0.814140 0.055512 0.367783 Li\n0.689946 0.438332 0.622908 Li\n0.190299 0.936577 0.623198 Li\n0.071999 0.319000 0.871753 Li\n0.568765 0.813918 0.872080 Li\n0.387303 0.883789 0.250523 Li\n0.991687 0.996871 0.006073 Mn\n0.873060 0.376824 0.252204 Mn\n0.501763 0.503980 0.998920 Co\n0.756461 0.755287 0.489467 Co\n0.247835 0.246581 0.503685 Co\n0.130544 0.622859 0.744541 Co\n0.617333 0.122191 0.749217 Co\n0.485913 0.862724 0.054048 O\n0.959165 0.358027 0.064281 O\n0.831934 0.719207 0.334187 O\n0.301267 0.222387 0.320150 O\n0.183716 0.603450 0.564880 O\n0.726313 0.100883 0.570683 O\n0.596290 0.476326 0.812448 O\n0.054537 0.978437 0.816170 O\n0.446224 0.529618 0.186284 O\n0.917939 0.032492 0.170648 O\n0.771516 0.395646 0.437111 O\n0.309878 0.893984 0.444514 O\n0.185581 0.271220 0.686078 O\n0.662131 0.769920 0.676658 O\n0.507848 0.136141 0.934853 O\n0.052109 0.648938 0.931767 O\n",
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"elements": [
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
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{
"id": "mp-1173626",
"created_at": "2022-09-04T14:43:46.530316Z",
"structure_string": "Nd4 C2 O10\n1.0\n3.821129 0.036714 0.000000\n-1.878769 3.327552 0.000000\n0.000000 0.000000 15.700792\nNd C O\n4 2 10\ndirect\n0.355129 0.644871 0.401975 Nd\n0.355129 0.644871 0.098025 Nd\n0.644871 0.355129 0.901975 Nd\n0.644871 0.355129 0.598025 Nd\n0.096051 0.903949 0.250000 C\n0.903949 0.096051 0.750000 C\n0.000256 0.999744 0.678419 O\n0.290679 0.709321 0.250000 O\n0.999744 0.000256 0.321581 O\n0.000256 0.999744 0.821581 O\n0.315194 0.684806 0.930506 O\n0.315194 0.684806 0.569494 O\n0.684806 0.315194 0.430506 O\n0.684806 0.315194 0.069494 O\n0.999744 0.000256 0.178419 O\n0.709321 0.290679 0.750000 O\n",
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"elements": [
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"density": 6.295591648586726,
"density_atomic": 0.07971356870779914,
"volume": 200.71865128319826,
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"formula_full": "Nd4 C2 O10",
"formula_reduced": "Nd2CO5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:36:12.020000Z",
"spacegroup": 63
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{
"id": "mp-1028492",
"created_at": "2022-09-04T14:43:48.107475Z",
"structure_string": "Te2 W4 S6\n1.0\n1.636303 -2.834160 0.000000\n1.636303 2.834160 0.000000\n0.000000 0.000000 37.226062\nTe W S\n2 4 6\ndirect\n0.333333 0.666667 0.709631 Te\n0.333333 0.666667 0.605507 Te\n0.333333 0.666667 0.093915 W\n0.333333 0.666667 0.469617 W\n0.666667 0.333333 0.281809 W\n0.666667 0.333333 0.657585 W\n0.333333 0.666667 0.323306 S\n0.666667 0.333333 0.052407 S\n0.666667 0.333333 0.428152 S\n0.666667 0.333333 0.135410 S\n0.666667 0.333333 0.511115 S\n0.333333 0.666667 0.240296 S\n",
"nsites": 12,
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"elements": [
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"density": 5.68918823326873,
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"volume": 345.2750389497762,
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"formula_full": "Te2 W4 S6",
"formula_reduced": "TeW2S3",
"formula_anonymous": "AB2C3",
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"spacegroup": 156
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{
"id": "mp-35889",
"created_at": "2022-09-04T14:43:45.454988Z",
"structure_string": "K4 C2 O3\n1.0\n5.417940 0.000000 0.000000\n-2.506536 4.847276 0.000000\n-0.460315 -0.264485 7.134359\nK C O\n4 2 3\ndirect\n0.978223 0.976331 0.985116 K\n0.005035 0.016423 0.497328 K\n0.334515 0.661260 0.753700 K\n0.637934 0.307683 0.246027 K\n0.336320 0.701112 0.248370 C\n0.691484 0.301582 0.739607 C\n0.196312 0.432167 0.217647 O\n0.435060 0.193551 0.790706 O\n0.806117 0.566891 0.707499 O\n",
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"elements": [
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],
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"density": 2.0243361743011006,
"density_atomic": 0.04803475835098827,
"volume": 187.36432343923374,
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"formula_full": "K4 C2 O3",
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"energy": -46.3008355,
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{
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"created_at": "2022-09-04T14:43:46.172400Z",
"structure_string": "Sm2 Ag1 Sb3\n1.0\n9.256600 0.000000 0.000000\n0.000000 9.256600 0.000000\n0.000000 0.000000 40.654644\nSm Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242809 Sm\n0.500000 0.500000 0.757191 Sm\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.690803 Sb\n0.500000 0.500000 0.309197 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"volume": 3483.478680198693,
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},
{
"id": "mp-1042261",
"created_at": "2022-09-04T14:43:46.357607Z",
"structure_string": "Ca2 Ag4 O8\n1.0\n3.876596 0.000000 0.000000\n-1.900884 6.838495 0.000000\n-1.183357 -1.395626 8.130804\nCa Ag O\n2 4 8\ndirect\n0.307016 0.358976 0.680378 Ca\n0.692984 0.641024 0.319622 Ca\n0.659523 0.957562 0.671485 Ag\n0.092259 0.308384 0.024464 Ag\n0.907741 0.691616 0.975536 Ag\n0.340477 0.042438 0.328515 Ag\n0.877745 0.901703 0.161423 O\n0.564134 0.715590 0.775162 O\n0.435866 0.284410 0.224838 O\n0.122255 0.098297 0.838577 O\n0.294844 0.805029 0.460733 O\n0.876972 0.427243 0.836716 O\n0.705156 0.194971 0.539267 O\n0.123028 0.572757 0.163284 O\n",
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],
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"volume": 215.54828371757245,
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"formula_full": "Ca2 Ag4 O8",
"formula_reduced": "Ca(AgO2)2",
"formula_anonymous": "AB2C4",
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{
"id": "mp-1174817",
"created_at": "2022-09-04T14:43:46.425652Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.458804 6.435493 0.000000\n-1.458804 6.435493 0.000000\n0.000000 5.323346 13.478697\nLi Mn Co O\n8 2 4 14\ndirect\n0.286040 0.286040 0.065982 Li\n0.856259 0.856259 0.222632 Li\n0.426948 0.426948 0.361674 Li\n0.715030 0.715030 0.925491 Li\n0.149529 0.149529 0.778928 Li\n0.993310 0.993310 0.506224 Li\n0.573849 0.573849 0.639080 Li\n0.286562 0.286562 0.572005 Li\n0.999151 0.999151 0.999521 Mn\n0.143902 0.143902 0.287541 Mn\n0.571930 0.571930 0.143023 Co\n0.724135 0.724135 0.438524 Co\n0.849250 0.849250 0.706316 Co\n0.425309 0.425309 0.850699 Co\n0.433925 0.433925 0.093327 O\n0.013828 0.013828 0.246813 O\n0.582090 0.582090 0.379830 O\n0.868457 0.868457 0.960466 O\n0.291575 0.291575 0.818861 O\n0.145324 0.145324 0.525900 O\n0.721008 0.721008 0.684022 O\n0.130238 0.130238 0.036377 O\n0.710393 0.710393 0.192246 O\n0.272837 0.272837 0.325458 O\n0.561041 0.561041 0.905594 O\n0.990927 0.990927 0.758053 O\n0.852378 0.852378 0.459376 O\n0.424776 0.424776 0.616036 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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"energy": -181.7833857,
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{
"id": "mp-1030268",
"created_at": "2022-09-04T14:43:46.437045Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.653303 -2.863606 0.000000\n1.653303 2.863606 0.000000\n0.000000 0.000000 37.593056\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.043095 Te\n0.333333 0.666667 0.144743 Te\n0.000000 0.000000 0.093898 Mo\n0.333333 0.666667 0.281816 Mo\n0.000000 0.000000 0.469655 W\n0.333333 0.666667 0.657537 W\n0.000000 0.000000 0.702394 Se\n0.000000 0.000000 0.612674 Se\n0.000000 0.000000 0.322471 S\n0.333333 0.666667 0.428874 S\n0.333333 0.666667 0.510439 S\n0.000000 0.000000 0.241151 S\n",
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"elements": [
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],
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"formula_full": "Te2 Mo2 W2 Se2 S4",
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"spacegroup": 156
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{
"id": "mp-1112905",
"created_at": "2022-09-04T14:43:46.708623Z",
"structure_string": "Cs2 Hg1 Bi1 Br6\n1.0\n0.000000 5.875412 5.875412\n5.875412 0.000000 5.875412\n5.875412 5.875412 0.000000\nCs Hg Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.754624 0.245376 0.245376 Br\n0.245376 0.245376 0.754624 Br\n0.245376 0.754624 0.754624 Br\n0.245376 0.754624 0.245376 Br\n0.754624 0.245376 0.754624 Br\n0.754624 0.754624 0.245376 Br\n",
"nsites": 10,
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"formula_full": "Cs2 Hg1 Bi1 Br6",
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}