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{
"id": "mp-27677",
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{
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{
"id": "mp-1046067",
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"structure_string": "Ca2 Mn10 O14\n1.0\n3.161269 -0.000123 0.000000\n1.580432 5.202489 -0.000029\n0.000000 -0.000131 18.277800\nCa Mn O\n2 10 14\ndirect\n0.201795 0.596355 0.750014 Ca\n0.798155 0.403733 0.249982 Ca\n0.000039 0.999835 0.500059 Mn\n0.276532 0.446870 0.073865 Mn\n0.723483 0.553109 0.926114 Mn\n0.540600 0.918803 0.153339 Mn\n0.459370 0.081248 0.846696 Mn\n0.000215 0.999793 0.999978 Mn\n0.723556 0.552966 0.573900 Mn\n0.276436 0.447032 0.426094 Mn\n0.459324 0.081313 0.653340 Mn\n0.540632 0.918749 0.346651 Mn\n0.547265 0.905486 0.750009 O\n0.452659 0.094654 0.249992 O\n0.351888 0.296171 0.971188 O\n0.648125 0.703822 0.028785 O\n0.648135 0.703772 0.471269 O\n0.351833 0.296254 0.528741 O\n0.816273 0.367315 0.835552 O\n0.183709 0.632710 0.164441 O\n0.183701 0.632731 0.335555 O\n0.816265 0.367323 0.664435 O\n0.092840 0.814446 0.895208 O\n0.907172 0.185533 0.104763 O\n0.907231 0.185400 0.395222 O\n0.092770 0.814576 0.604812 O\n",
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"spacegroup": 63
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{
"id": "mp-1228280",
"created_at": "2022-09-04T14:39:29.737438Z",
"structure_string": "Ca2 Al4 Si8 O33\n1.0\n7.582001 0.000000 0.000000\n2.526312 9.678842 0.000000\n2.644610 0.588347 9.736929\nCa Al Si O\n2 4 8 33\ndirect\n0.727000 0.259508 0.262331 Ca\n0.276838 0.745715 0.741058 Ca\n0.731013 0.177919 0.567375 Al\n0.734008 0.566891 0.176754 Al\n0.268382 0.821836 0.434767 Al\n0.266219 0.434472 0.823322 Al\n0.145929 0.146762 0.381067 Si\n0.147211 0.380234 0.145484 Si\n0.854672 0.852438 0.619523 Si\n0.854474 0.619825 0.854353 Si\n0.316501 0.303859 0.539179 Si\n0.318258 0.538525 0.302067 Si\n0.683412 0.696057 0.461641 Si\n0.681464 0.461849 0.698788 Si\n0.264230 0.450131 0.448909 O\n0.735835 0.549242 0.551082 O\n0.725479 0.299318 0.677403 O\n0.728809 0.674207 0.300495 O\n0.273993 0.700964 0.323913 O\n0.269875 0.327203 0.699883 O\n0.249928 0.987310 0.356559 O\n0.250633 0.354650 0.987102 O\n0.750233 0.011851 0.643499 O\n0.749058 0.646244 0.012734 O\n0.215665 0.240140 0.240136 O\n0.783025 0.759611 0.760394 O\n0.915269 0.172952 0.411914 O\n0.916693 0.410182 0.170691 O\n0.084891 0.826999 0.590214 O\n0.084038 0.591644 0.830180 O\n0.197412 0.198516 0.511197 O\n0.198945 0.511492 0.197749 O\n0.804396 0.800461 0.488889 O\n0.801581 0.488890 0.802708 O\n0.011556 0.026670 0.140322 O\n0.984028 0.972194 0.862053 O\n0.543680 0.234720 0.479972 O\n0.545167 0.478231 0.233308 O\n0.456756 0.765501 0.520946 O\n0.455152 0.523027 0.767562 O\n0.387946 0.927786 0.824816 O\n0.410700 0.868137 0.945711 O\n0.601146 0.072293 0.160880 O\n0.624929 0.161816 0.065891 O\n0.474805 0.930427 0.016369 O\n0.991440 0.094309 0.832478 O\n0.007330 0.903989 0.169335 O\n",
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"volume": 714.5444345970421,
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"formula_full": "Ca2 Al4 Si8 O33",
"formula_reduced": "Ca2Al4Si8O33",
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"spacegroup": 1
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{
"id": "mp-780338",
"created_at": "2022-09-04T14:39:29.775511Z",
"structure_string": "Li8 Cr8 S16 O64\n1.0\n8.999921 0.000000 0.000000\n0.000000 9.159170 0.000000\n0.000000 0.078665 13.670132\nLi Cr S O\n8 8 16 64\ndirect\n0.040915 0.947689 0.377007 Li\n0.959085 0.947689 0.877007 Li\n0.534594 0.552902 0.370439 Li\n0.465406 0.552902 0.870439 Li\n0.800845 0.231824 0.127914 Li\n0.199155 0.231824 0.627914 Li\n0.477040 0.039662 0.627146 Li\n0.522960 0.039662 0.127146 Li\n0.146746 0.856908 0.123633 Cr\n0.853254 0.856908 0.623633 Cr\n0.645135 0.638482 0.124500 Cr\n0.354865 0.638482 0.624500 Cr\n0.144304 0.364705 0.374501 Cr\n0.855696 0.364705 0.874501 Cr\n0.646285 0.138697 0.375731 Cr\n0.353715 0.138697 0.875731 Cr\n0.185086 0.922680 0.725149 S\n0.814914 0.922680 0.225149 S\n0.564923 0.838448 0.488651 S\n0.435077 0.838448 0.988651 S\n0.064079 0.658838 0.490489 S\n0.935921 0.658838 0.990489 S\n0.314940 0.574721 0.221506 S\n0.685060 0.574721 0.721506 S\n0.816361 0.426364 0.277105 S\n0.183639 0.426364 0.777105 S\n0.563038 0.338939 0.011018 S\n0.436962 0.338939 0.511018 S\n0.065257 0.159663 0.009856 S\n0.934743 0.159663 0.509856 S\n0.685635 0.077678 0.776425 S\n0.314365 0.077678 0.276425 S\n0.549043 0.001546 0.474150 O\n0.450957 0.001546 0.974150 O\n0.254123 0.983565 0.351982 O\n0.745877 0.983565 0.851982 O\n0.782387 0.978003 0.326634 O\n0.217613 0.978003 0.826634 O\n0.018053 0.919402 0.722508 O\n0.981947 0.919402 0.222508 O\n0.525859 0.814136 0.080403 O\n0.474141 0.814136 0.580403 O\n0.278562 0.801158 0.012833 O\n0.721438 0.801158 0.512833 O\n0.246248 0.773443 0.718205 O\n0.753752 0.773443 0.218205 O\n0.515789 0.756935 0.405251 O\n0.484211 0.756935 0.905251 O\n0.019334 0.744320 0.406317 O\n0.980666 0.744320 0.906317 O\n0.257046 0.728301 0.218107 O\n0.742954 0.728301 0.718107 O\n0.222500 0.695173 0.515282 O\n0.777500 0.695173 0.015282 O\n0.025164 0.688354 0.080651 O\n0.974836 0.688354 0.580651 O\n0.485457 0.584569 0.224272 O\n0.514543 0.584569 0.724272 O\n0.714900 0.520906 0.825690 O\n0.285100 0.520906 0.325690 O\n0.749674 0.515126 0.351988 O\n0.250326 0.515126 0.851988 O\n0.049766 0.498705 0.472513 O\n0.950234 0.498705 0.972513 O\n0.546843 0.499796 0.025725 O\n0.453157 0.499796 0.525725 O\n0.740565 0.482066 0.646349 O\n0.259435 0.482066 0.146349 O\n0.778193 0.474897 0.173974 O\n0.221807 0.474897 0.673974 O\n0.981103 0.421167 0.279549 O\n0.018897 0.421167 0.779549 O\n0.525348 0.311563 0.420012 O\n0.474652 0.311563 0.920012 O\n0.722663 0.302077 0.988320 O\n0.277337 0.302077 0.488320 O\n0.758208 0.269694 0.278682 O\n0.241792 0.269694 0.778682 O\n0.521476 0.252939 0.095827 O\n0.478524 0.252939 0.595827 O\n0.012099 0.237583 0.094263 O\n0.987901 0.237583 0.594263 O\n0.742578 0.229532 0.781643 O\n0.257422 0.229532 0.281643 O\n0.778136 0.199508 0.486823 O\n0.221864 0.199508 0.986823 O\n0.025268 0.187060 0.418318 O\n0.974732 0.187060 0.918318 O\n0.516090 0.081697 0.777283 O\n0.483910 0.081697 0.277283 O\n0.715699 0.021597 0.674090 O\n0.284301 0.021597 0.174090 O\n0.247706 0.019968 0.649791 O\n0.752294 0.019968 0.149791 O\n0.051952 0.996118 0.022570 O\n0.948048 0.996118 0.522570 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:29.662759Z",
"structure_string": "Li2 Fe2 Si8 O19\n1.0\n0.013917 4.946942 0.005807\n-6.756593 2.454506 0.088181\n-3.755758 0.003369 11.927894\nLi Fe Si O\n2 2 8 19\ndirect\n0.757966 0.803641 0.637058 Li\n0.564294 0.198736 0.363917 Li\n0.684502 0.600034 0.404343 Fe\n0.297983 0.405506 0.593378 Fe\n0.466596 0.758339 0.926731 Si\n0.866058 0.980751 0.168962 Si\n0.081142 0.864861 0.418649 Si\n0.328515 0.438905 0.829649 Si\n0.767042 0.558501 0.168888 Si\n0.951973 0.135527 0.580393 Si\n0.849635 0.019346 0.829701 Si\n0.225450 0.240555 0.072619 Si\n0.172562 0.967998 0.888572 O\n0.740829 0.834228 0.900091 O\n0.873185 0.998812 0.296570 O\n0.405722 0.866008 0.415169 O\n0.452643 0.612446 0.850584 O\n0.048435 0.636857 0.457542 O\n0.121939 0.528514 0.711815 O\n0.863642 0.755463 0.172612 O\n0.154905 0.365667 0.938082 O\n0.520603 0.632101 0.061112 O\n0.622009 0.244766 0.825581 O\n0.655497 0.466104 0.288112 O\n0.694139 0.362965 0.542141 O\n0.063647 0.384306 0.148793 O\n0.275618 0.136355 0.583158 O\n0.875372 0.000071 0.702349 O\n0.892079 0.000306 0.499706 O\n0.573278 0.168063 0.099701 O\n0.139810 0.029877 0.109268 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.73303684308804,
"density_atomic": 0.07798623173778277,
"volume": 397.50606368868984,
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"formula_full": "Li2 Fe2 Si8 O19",
"formula_reduced": "Li2Fe2Si8O19",
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"updated_at": "2021-11-28T01:34:26.046000Z",
"spacegroup": 1
},
{
"id": "mp-1282822",
"created_at": "2022-09-04T14:39:29.664715Z",
"structure_string": "Sr12 Ta4 Co4 O28\n1.0\n-3.955737 3.955964 -0.003571\n-1.973138 1.973300 10.802910\n7.913854 7.914406 0.000035\nSr Ta Co O\n12 4 4 28\ndirect\n0.519239 0.961406 0.498863 Sr\n0.019349 0.961416 0.751172 Sr\n0.519241 0.961444 0.998848 Sr\n0.019140 0.961429 0.251113 Sr\n0.808461 0.383932 0.250179 Sr\n0.308494 0.383915 0.499806 Sr\n0.808559 0.383908 0.750224 Sr\n0.308539 0.383885 0.999782 Sr\n0.684439 0.632887 0.498827 Sr\n0.184573 0.632831 0.751281 Sr\n0.684495 0.632815 0.998740 Sr\n0.184416 0.632866 0.251149 Sr\n0.901674 0.196658 0.500123 Ta\n0.401634 0.196806 0.749778 Ta\n0.901581 0.196858 0.000203 Ta\n0.401622 0.196709 0.249895 Ta\n0.609359 0.786327 0.748030 Co\n0.109403 0.786278 0.001915 Co\n0.609351 0.786361 0.248129 Co\n0.109393 0.786347 0.501890 Co\n0.699569 0.602001 0.249441 O\n0.199594 0.602065 0.500574 O\n0.699652 0.602008 0.749388 O\n0.199665 0.601907 0.000598 O\n0.805100 0.390104 0.498443 O\n0.305020 0.390170 0.751661 O\n0.805067 0.390166 0.998349 O\n0.305114 0.390096 0.251542 O\n0.989412 0.019513 0.502249 O\n0.489396 0.019579 0.747970 O\n0.989396 0.019609 0.002039 O\n0.489455 0.019535 0.247735 O\n0.330139 0.807569 0.382610 O\n0.859624 0.805450 0.617561 O\n0.330298 0.807421 0.882342 O\n0.859760 0.805372 0.117798 O\n0.830164 0.807506 0.367478 O\n0.359810 0.805366 0.632343 O\n0.830277 0.807464 0.867573 O\n0.359594 0.805446 0.132359 O\n0.147067 0.205460 0.374918 O\n0.645772 0.208583 0.625083 O\n0.146948 0.205665 0.874897 O\n0.645672 0.208584 0.125111 O\n0.647112 0.205460 0.375084 O\n0.145642 0.208562 0.624897 O\n0.646893 0.205681 0.875105 O\n0.145826 0.208587 0.124904 O\n",
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"elements": [
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],
"chemical_system": "Co-O-Sr-Ta",
"density": 6.03549573276719,
"density_atomic": 0.07095056050769163,
"volume": 676.5274249637027,
"volume_molar": 8.487798710691159,
"formula_full": "Sr12 Ta4 Co4 O28",
"formula_reduced": "Sr3TaCoO7",
"formula_anonymous": "ABC3D7",
"energy": -375.3206269,
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"total_magnetization": 5e-07,
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"updated_at": "2021-11-28T01:34:30.397000Z",
"spacegroup": 41
},
{
"id": "mp-1516692",
"created_at": "2022-09-04T14:39:29.671636Z",
"structure_string": "Ba1 Na1 Nd1 Fe1 O6\n1.0\n0.000000 -4.183206 -4.183206\n4.183206 0.000000 -4.183206\n4.183206 -4.183206 0.000000\nBa Na Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Fe\n0.775668 0.224332 0.224332 O\n0.224332 0.775668 0.775668 O\n0.775668 0.224332 0.775668 O\n0.224332 0.775668 0.224332 O\n0.775668 0.775668 0.224332 O\n0.224332 0.224332 0.775668 O\n",
"nsites": 10,
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"elements": [
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"Na",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Na-Nd-O",
"density": 5.176511026351102,
"density_atomic": 0.0683033884635271,
"volume": 146.40562093548021,
"volume_molar": 8.816752573286648,
"formula_full": "Ba1 Na1 Nd1 Fe1 O6",
"formula_reduced": "BaNaNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.93495404000001,
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"energy_uncorrected": -61.55695404,
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"updated_at": "2021-11-28T01:34:23.237000Z",
"spacegroup": 216
}
]
}