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{
"id": "mp-1219212",
"created_at": "2022-09-04T14:45:27.860297Z",
"structure_string": "Sm2 Al4 Fe13\n1.0\n4.893663 -4.275003 0.000000\n4.893663 4.275003 0.000000\n1.159109 0.000000 6.393752\nSm Al Fe\n2 4 13\ndirect\n0.653837 0.653837 0.653837 Sm\n0.344625 0.344625 0.344625 Sm\n0.090568 0.090568 0.090568 Al\n0.995826 0.995826 0.511701 Al\n0.511701 0.995826 0.995826 Al\n0.995826 0.511701 0.995826 Al\n0.711474 0.291856 0.001906 Fe\n0.001906 0.711474 0.291856 Fe\n0.291856 0.001906 0.711474 Fe\n0.001906 0.291856 0.711474 Fe\n0.711474 0.001906 0.291856 Fe\n0.291856 0.711474 0.001906 Fe\n0.337915 0.337915 0.840213 Fe\n0.840213 0.337915 0.337915 Fe\n0.337915 0.840213 0.337915 Fe\n0.657117 0.657117 0.165628 Fe\n0.165628 0.657117 0.657117 Fe\n0.657117 0.165628 0.657117 Fe\n0.901241 0.901241 0.901241 Fe\n",
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{
"id": "mp-695964",
"created_at": "2022-09-04T14:43:01.906887Z",
"structure_string": "Na4 Fe8 H12 S8 O32\n1.0\n-2.501847 6.947855 -2.988522\n6.045501 6.966899 6.831362\n8.573192 -0.014800 -3.078021\nNa Fe H S O\n4 8 12 8 32\ndirect\n0.610289 0.214429 0.872889 Na\n0.112729 0.712264 0.373563 Na\n0.888866 0.287301 0.627940 Na\n0.387909 0.787443 0.125183 Na\n0.248867 0.749962 0.748854 Fe\n0.000987 0.999812 0.500015 Fe\n0.499039 0.499423 0.999921 Fe\n0.750189 0.250154 0.250213 Fe\n0.420503 0.407500 0.405460 Fe\n0.919914 0.906824 0.904166 Fe\n0.079860 0.093056 0.095736 Fe\n0.581602 0.595940 0.595539 Fe\n0.411861 0.304910 0.191280 H\n0.912100 0.803498 0.691223 H\n0.089507 0.194643 0.309824 H\n0.585793 0.696487 0.808948 H\n0.091757 0.347173 0.383914 H\n0.591452 0.848036 0.884215 H\n0.408090 0.152826 0.115484 H\n0.908869 0.651068 0.615014 H\n0.213381 0.222605 0.508338 H\n0.713117 0.722782 0.007747 H\n0.286957 0.278090 0.991292 H\n0.786780 0.777099 0.491506 H\n0.229930 0.468178 0.685922 S\n0.731304 0.968210 0.187267 S\n0.268850 0.031830 0.813807 S\n0.769685 0.531922 0.313855 S\n0.873513 0.377755 0.919446 S\n0.372531 0.878314 0.416201 S\n0.628687 0.120964 0.582323 S\n0.127799 0.620518 0.082756 S\n0.327612 0.412459 0.860672 O\n0.830046 0.911904 0.361679 O\n0.169853 0.087961 0.639644 O\n0.669711 0.587823 0.140074 O\n0.854811 0.395053 0.340383 O\n0.356393 0.895283 0.840039 O\n0.645716 0.105059 0.160951 O\n0.141710 0.604736 0.659228 O\n0.376523 0.482936 0.592476 O\n0.877224 0.981574 0.092629 O\n0.123189 0.017013 0.908783 O\n0.624762 0.518349 0.410541 O\n0.710887 0.366780 0.997645 O\n0.211797 0.865888 0.496555 O\n0.789611 0.134511 0.502970 O\n0.288207 0.633544 0.002468 O\n0.577252 0.253857 0.592544 O\n0.076606 0.753814 0.091636 O\n0.920612 0.244374 0.908851 O\n0.419113 0.746289 0.402971 O\n0.707925 0.045863 0.755385 O\n0.207248 0.546154 0.255981 O\n0.797537 0.454046 0.747091 O\n0.294097 0.956298 0.244196 O\n0.497976 0.353412 0.217359 O\n0.998892 0.851466 0.717065 O\n0.002271 0.146902 0.283873 O\n0.500803 0.647662 0.780810 O\n0.209908 0.294209 0.413553 O\n0.708612 0.793773 0.911900 O\n0.290305 0.206235 0.085875 O\n0.790075 0.703754 0.584337 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 2.8512199670091083,
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"volume_molar": 7.229992621193748,
"formula_full": "Na4 Fe8 H12 S8 O32",
"formula_reduced": "NaFe2H3(SO4)2",
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},
{
"id": "mp-1174463",
"created_at": "2022-09-04T14:44:25.357540Z",
"structure_string": "Li8 Mn6 O14\n1.0\n1.438902 2.722836 0.000000\n-1.438902 2.722836 0.000000\n0.000000 0.822335 34.506842\nLi Mn O\n8 6 14\ndirect\n0.699510 0.699510 0.932995 Li\n0.300490 0.300490 0.067005 Li\n0.857938 0.857938 0.214039 Li\n0.428885 0.428885 0.357112 Li\n0.000000 0.000000 0.500000 Li\n0.571115 0.571115 0.642888 Li\n0.142062 0.142062 0.785961 Li\n0.000000 0.000000 0.000000 Li\n0.424711 0.424711 0.857053 Mn\n0.575289 0.575289 0.142947 Mn\n0.142920 0.142920 0.285690 Mn\n0.714382 0.714382 0.428586 Mn\n0.285618 0.285618 0.571414 Mn\n0.857080 0.857080 0.714310 Mn\n0.065921 0.065921 0.887529 O\n0.639767 0.639767 0.036362 O\n0.201709 0.201709 0.176257 O\n0.767293 0.767293 0.318866 O\n0.338728 0.338728 0.461678 O\n0.910293 0.910293 0.604499 O\n0.482259 0.482259 0.747163 O\n0.360233 0.360233 0.963638 O\n0.934079 0.934079 0.112471 O\n0.517741 0.517741 0.252837 O\n0.089707 0.089707 0.395501 O\n0.661272 0.661272 0.538322 O\n0.232707 0.232707 0.681134 O\n0.798291 0.798291 0.823743 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.740967336051689,
"density_atomic": 0.1035547727932506,
"volume": 270.3883099227365,
"volume_molar": 5.815415936475799,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -196.48744452,
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},
{
"id": "mp-1173350",
"created_at": "2022-09-04T14:44:21.550687Z",
"structure_string": "Sr13 Mn8 O30\n1.0\n6.855191 0.026932 -0.250335\n0.031085 9.839999 0.052683\n0.073782 0.048589 10.654850\nSr Mn O\n13 8 30\ndirect\n0.001550 0.817499 0.532924 Sr\n0.999828 0.687944 0.034191 Sr\n0.175504 0.004969 0.822736 Sr\n0.173693 0.496675 0.326356 Sr\n0.355418 0.345882 0.696146 Sr\n0.354639 0.143244 0.208811 Sr\n0.500444 0.498982 0.001245 Sr\n0.645408 0.855583 0.791890 Sr\n0.644154 0.654023 0.305982 Sr\n0.825264 0.501750 0.673514 Sr\n0.821424 0.997312 0.175634 Sr\n0.999898 0.313398 0.966994 Sr\n0.997056 0.181530 0.469332 Sr\n0.219261 0.667703 0.782754 Mn\n0.218419 0.830982 0.280198 Mn\n0.417027 0.666049 0.577059 Mn\n0.420587 0.832490 0.073368 Mn\n0.579028 0.167753 0.928102 Mn\n0.582300 0.333230 0.424896 Mn\n0.781458 0.167989 0.722124 Mn\n0.780873 0.333500 0.219763 Mn\n0.028034 0.251136 0.713627 O\n0.032376 0.257630 0.211428 O\n0.159968 0.518671 0.884521 O\n0.161589 0.581254 0.620052 O\n0.129852 0.982644 0.362089 O\n0.158577 0.914457 0.116062 O\n0.309908 0.783077 0.913823 O\n0.314851 0.815696 0.666219 O\n0.336780 0.245244 0.955701 O\n0.308580 0.716922 0.416923 O\n0.320802 0.673952 0.161190 O\n0.324502 0.283809 0.451333 O\n0.488029 0.596999 0.749260 O\n0.500534 0.499133 0.502319 O\n0.487568 0.894140 0.241003 O\n0.512287 0.103691 0.762026 O\n0.502593 0.001612 0.005062 O\n0.512171 0.404428 0.253485 O\n0.674562 0.715977 0.550384 O\n0.678170 0.325851 0.839211 O\n0.690634 0.280022 0.584426 O\n0.661400 0.754070 0.044288 O\n0.684431 0.184326 0.334424 O\n0.688783 0.222428 0.086684 O\n0.841243 0.085962 0.886869 O\n0.872146 0.016271 0.640615 O\n0.838579 0.418065 0.383240 O\n0.842991 0.483281 0.119521 O\n0.967182 0.742052 0.789991 O\n0.971644 0.748714 0.288205 O\n",
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{
"id": "mp-1201765",
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"structure_string": "Er8 Fe16 H24\n1.0\n5.269614 -5.580650 0.000000\n5.269614 5.580650 0.000000\n-0.640431 0.000000 7.648682\nEr Fe H\n8 16 24\ndirect\n0.862351 0.862351 0.862351 Er\n0.137649 0.137649 0.137649 Er\n0.366619 0.871231 0.366619 Er\n0.871231 0.366619 0.366619 Er\n0.366619 0.366619 0.871231 Er\n0.633381 0.128769 0.633381 Er\n0.128769 0.633381 0.633381 Er\n0.633381 0.633381 0.128769 Er\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.750573 0.000000 0.249427 Fe\n0.249427 0.000000 0.750573 Fe\n0.000000 0.249427 0.750573 Fe\n0.000000 0.750573 0.249427 Fe\n0.249427 0.750573 0.000000 Fe\n0.750573 0.249427 0.000000 Fe\n0.751547 0.493740 0.751547 Fe\n0.493740 0.751547 0.751547 Fe\n0.751547 0.751547 0.493740 Fe\n0.248453 0.506260 0.248453 Fe\n0.506260 0.248453 0.248453 Fe\n0.248453 0.248453 0.506260 Fe\n0.648286 0.854281 0.648286 H\n0.854281 0.648286 0.648286 H\n0.648286 0.648286 0.854281 H\n0.351714 0.145719 0.351714 H\n0.145719 0.351714 0.351714 H\n0.351714 0.351714 0.145719 H\n0.842749 0.136373 0.842749 H\n0.136373 0.842749 0.842749 H\n0.842749 0.842749 0.136373 H\n0.157251 0.863627 0.157251 H\n0.863627 0.157251 0.157251 H\n0.157251 0.157251 0.863627 H\n0.665311 0.365385 0.160988 H\n0.160988 0.365385 0.665311 H\n0.365385 0.160988 0.665311 H\n0.365385 0.665311 0.160988 H\n0.160988 0.665311 0.365385 H\n0.665311 0.160988 0.365385 H\n0.334689 0.634615 0.839012 H\n0.839012 0.634615 0.334689 H\n0.634615 0.839012 0.334689 H\n0.634615 0.334689 0.839012 H\n0.839012 0.334689 0.634615 H\n0.334689 0.839012 0.634615 H\n",
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{
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"structure_string": "Eu3 V1\n1.0\n-2.622341 2.622341 4.857140\n2.622341 -2.622341 4.857140\n2.622341 2.622341 -4.857140\nEu V\n3 1\ndirect\n0.750000 0.250000 0.500000 Eu\n0.250000 0.750000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 V\n",
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{
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"structure_string": "Co30 As12\n1.0\n3.393400 -5.877541 0.000000\n3.393400 5.877541 0.000000\n0.000000 0.000000 12.379380\nCo As\n30 12\ndirect\n0.000000 0.000000 0.947143 Co\n0.000000 0.000000 0.447143 Co\n0.333333 0.666667 0.085826 Co\n0.666667 0.333333 0.585826 Co\n0.333333 0.666667 0.585826 Co\n0.666667 0.333333 0.085826 Co\n0.270609 0.000000 0.117477 Co\n0.270609 0.270609 0.617477 Co\n0.000000 0.729391 0.617477 Co\n0.000000 0.270609 0.117477 Co\n0.729391 0.729391 0.117477 Co\n0.729391 0.000000 0.617477 Co\n0.626377 0.000000 0.212210 Co\n0.626377 0.626377 0.712210 Co\n0.000000 0.373623 0.712210 Co\n0.000000 0.626377 0.212210 Co\n0.373623 0.373623 0.212210 Co\n0.373623 0.000000 0.712210 Co\n0.306856 0.000000 0.322330 Co\n0.306856 0.306856 0.822330 Co\n0.000000 0.693144 0.822330 Co\n0.000000 0.306856 0.322330 Co\n0.693144 0.693144 0.322330 Co\n0.693144 0.000000 0.822330 Co\n0.630012 0.000000 0.423271 Co\n0.630012 0.630012 0.923271 Co\n0.000000 0.369988 0.923271 Co\n0.000000 0.630012 0.423271 Co\n0.369988 0.369988 0.423271 Co\n0.369988 0.000000 0.923271 Co\n0.000000 0.000000 0.244937 As\n0.000000 0.000000 0.744937 As\n0.333333 0.666667 0.290074 As\n0.666667 0.333333 0.790074 As\n0.333333 0.666667 0.790074 As\n0.666667 0.333333 0.290074 As\n0.671350 0.000000 0.016084 As\n0.671350 0.671350 0.516084 As\n0.000000 0.328650 0.516084 As\n0.000000 0.671350 0.016084 As\n0.328650 0.328650 0.016084 As\n0.328650 0.000000 0.516084 As\n",
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{
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