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{
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{
"id": "mp-780497",
"created_at": "2022-09-04T14:43:07.709017Z",
"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n6.326693 0.000000 0.000000\n0.000000 8.252208 0.000000\n0.000000 4.116498 7.157174\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.250633 0.982311 0.301634 Li\n0.749367 0.982311 0.301634 Li\n0.249190 0.301950 0.716189 Li\n0.750810 0.301950 0.716189 Li\n0.749330 0.714807 0.984091 Li\n0.250670 0.714807 0.984091 Li\n0.000000 0.359657 0.012778 Mn\n0.000000 0.012096 0.628562 Mn\n0.500000 0.012417 0.626879 Mn\n0.500000 0.358930 0.006775 Fe\n0.000000 0.632956 0.358963 Fe\n0.500000 0.631784 0.359951 Fe\n0.000000 0.997359 0.000807 B\n0.500000 0.997604 0.002634 B\n0.251629 0.666011 0.665244 B\n0.748371 0.666011 0.665244 B\n0.251616 0.335864 0.332827 B\n0.748384 0.335864 0.332827 B\n0.500000 0.915366 0.196184 O\n0.000000 0.916732 0.195010 O\n0.250049 0.580232 0.556805 O\n0.749951 0.580232 0.556805 O\n0.000000 0.191187 0.887463 O\n0.500000 0.192951 0.891304 O\n0.249949 0.859724 0.579719 O\n0.750051 0.859724 0.579719 O\n0.253537 0.558016 0.859111 O\n0.746463 0.558016 0.859111 O\n0.253625 0.253776 0.220659 O\n0.746375 0.253776 0.220659 O\n0.000000 0.883203 0.921318 O\n0.500000 0.887196 0.919600 O\n0.250365 0.529430 0.252843 O\n0.749635 0.529430 0.252843 O\n0.749965 0.223160 0.526764 O\n0.250035 0.223160 0.526764 O\n",
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"formula_full": "Li6 Mn3 Fe3 B6 O18",
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"updated_at": "2021-11-28T01:36:04.111000Z",
"spacegroup": 6
},
{
"id": "mp-779257",
"created_at": "2022-09-04T14:43:08.034639Z",
"structure_string": "Li3 Cu3 P2 O8\n1.0\n6.216525 0.000000 0.000000\n0.000000 5.115746 0.000000\n0.000000 0.049563 5.482551\nLi Cu P O\n3 3 2 8\ndirect\n0.250313 0.507014 0.326557 Li\n0.500000 0.004246 0.154789 Li\n0.749687 0.507014 0.326557 Li\n0.000000 0.516725 0.817954 Cu\n0.237786 0.001348 0.658451 Cu\n0.762214 0.001348 0.658451 Cu\n0.000000 0.002725 0.184389 P\n0.500000 0.497713 0.835101 P\n0.000000 0.100240 0.914950 O\n0.000000 0.698730 0.198837 O\n0.209285 0.115060 0.304513 O\n0.299060 0.592207 0.685141 O\n0.500000 0.194539 0.846496 O\n0.500000 0.611227 0.098164 O\n0.700940 0.592207 0.685141 O\n0.790715 0.115060 0.304513 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-Li-O-P",
"density": 3.8228843209411143,
"density_atomic": 0.0917657555079795,
"volume": 174.35698002408665,
"volume_molar": 6.562514226209737,
"formula_full": "Li3 Cu3 P2 O8",
"formula_reduced": "Li3Cu3(PO4)2",
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"energy": -101.49708393,
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"updated_at": "2021-11-28T01:36:14.815000Z",
"spacegroup": 6
},
{
"id": "mp-38468",
"created_at": "2022-09-04T14:43:08.609055Z",
"structure_string": "Li7 Ti12 O24\n1.0\n3.998507 0.000000 0.000000\n0.000000 4.019080 0.000000\n0.000000 0.021424 26.163260\nLi Ti O\n7 12 24\ndirect\n0.500000 0.749767 0.957064 Li\n0.000000 0.750605 0.872213 Li\n0.500000 0.249007 0.705106 Li\n0.000000 0.751030 0.540253 Li\n0.500000 0.749679 0.288433 Li\n0.500000 0.249496 0.377301 Li\n0.000000 0.249296 0.119976 Li\n0.500000 0.250623 0.869070 Ti\n0.000000 0.750847 0.712784 Ti\n0.000000 0.249776 0.963799 Ti\n0.500000 0.249138 0.538254 Ti\n0.500000 0.751147 0.791593 Ti\n0.000000 0.749434 0.380058 Ti\n0.000000 0.277316 0.624361 Ti\n0.500000 0.249451 0.207331 Ti\n0.500000 0.748878 0.458430 Ti\n0.000000 0.749432 0.039853 Ti\n0.000000 0.249743 0.286132 Ti\n0.500000 0.749458 0.128791 Ti\n0.500000 0.750443 0.871093 O\n0.500000 0.249848 0.950729 O\n0.000000 0.248578 0.700834 O\n0.000000 0.750368 0.789429 O\n0.000000 0.250421 0.881739 O\n0.000000 0.749777 0.962119 O\n0.500000 0.748505 0.536384 O\n0.500000 0.247548 0.617398 O\n0.500000 0.749597 0.713813 O\n0.500000 0.250676 0.793528 O\n0.000000 0.249545 0.367487 O\n0.000000 0.748984 0.456229 O\n0.000000 0.246694 0.547868 O\n0.000000 0.740238 0.633298 O\n0.500000 0.749453 0.205391 O\n0.500000 0.249630 0.287118 O\n0.500000 0.749618 0.378928 O\n0.500000 0.249194 0.460882 O\n0.000000 0.249405 0.038497 O\n0.000000 0.749325 0.117890 O\n0.000000 0.249493 0.210351 O\n0.000000 0.749707 0.298790 O\n0.500000 0.749437 0.047848 O\n0.500000 0.249394 0.129887 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
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"chemical_system": "Li-O-Ti",
"density": 3.9769680995273524,
"density_atomic": 0.10227090214125915,
"volume": 420.45194771634374,
"volume_molar": 5.8884204929394945,
"formula_full": "Li7 Ti12 O24",
"formula_reduced": "Li7Ti12O24",
"formula_anonymous": "A7B12C24",
"energy": -362.65226524,
"energy_per_atom": -8.433773610232558,
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"updated_at": "2021-11-28T01:36:05.674000Z",
"spacegroup": 6
},
{
"id": "mp-759927",
"created_at": "2022-09-04T14:43:08.868150Z",
"structure_string": "Fe12 O12 F12\n1.0\n14.169414 -0.018595 0.000000\n-0.012426 9.439726 0.000000\n0.000000 0.000000 3.085344\nFe O F\n12 12 12\ndirect\n0.005073 0.008277 0.000000 Fe\n0.012330 0.497381 0.000000 Fe\n0.156089 0.246248 0.500000 Fe\n0.165738 0.728242 0.500000 Fe\n0.346115 0.997577 0.000000 Fe\n0.333029 0.514253 0.000000 Fe\n0.486897 0.746002 0.500000 Fe\n0.500944 0.227532 0.500000 Fe\n0.672642 0.007690 0.000000 Fe\n0.677254 0.500175 0.000000 Fe\n0.819186 0.250738 0.500000 Fe\n0.818982 0.751199 0.500000 Fe\n0.064672 0.404252 0.500000 O\n0.098990 0.147298 0.000000 O\n0.098170 0.657862 0.000000 O\n0.268875 0.594678 0.500000 O\n0.397112 0.902831 0.500000 O\n0.434058 0.155966 0.000000 O\n0.437756 0.646102 0.000000 O\n0.605265 0.095570 0.500000 O\n0.728422 0.404727 0.500000 O\n0.730795 0.906101 0.500000 O\n0.772994 0.153888 0.000000 O\n0.767882 0.656840 0.000000 O\n0.069830 0.903683 0.500000 F\n0.236200 0.340130 0.000000 F\n0.229143 0.850988 0.000000 F\n0.267157 0.094734 0.500000 F\n0.400232 0.400421 0.500000 F\n0.562263 0.354033 0.000000 F\n0.564510 0.843752 0.000000 F\n0.601710 0.601646 0.500000 F\n0.898772 0.354707 0.000000 F\n0.903142 0.850645 0.000000 F\n0.935159 0.104438 0.500000 F\n0.932609 0.599390 0.500000 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.386385022827123,
"density_atomic": 0.08723452088766905,
"volume": 412.6806639582146,
"volume_molar": 6.90339179801841,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -256.88156963,
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"updated_at": "2021-11-28T01:36:00.912000Z",
"spacegroup": 6
},
{
"id": "mp-1224196",
"created_at": "2022-09-04T14:43:09.062285Z",
"structure_string": "Ho3 Er9 Mn2 Bi4\n1.0\n0.000000 0.000000 -4.273869\n-4.113977 -7.126454 0.000000\n-12.332937 7.121260 0.000000\nHo Er Mn Bi\n3 9 2 4\ndirect\n0.000000 0.733250 0.500058 Ho\n0.000000 0.233092 0.999991 Ho\n0.000000 0.383363 0.383774 Ho\n0.000000 0.883498 0.883852 Er\n0.000000 0.883498 0.116142 Er\n0.000000 0.383461 0.616192 Er\n0.500000 0.108027 0.500096 Er\n0.500000 0.608372 0.999988 Er\n0.500000 0.195640 0.196183 Er\n0.500000 0.695686 0.696292 Er\n0.500000 0.696036 0.303589 Er\n0.500000 0.195680 0.803752 Er\n0.500000 0.999592 0.000015 Mn\n0.500000 0.499800 0.500254 Mn\n0.000000 0.999911 0.333020 Bi\n0.000000 0.500243 0.833100 Bi\n0.000000 0.500388 0.166747 Bi\n0.000000 0.000264 0.666955 Bi\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Er",
"Mn",
"Bi"
],
"chemical_system": "Bi-Er-Ho-Mn",
"density": 9.76719960878159,
"density_atomic": 0.03593954492674895,
"volume": 500.8410662040138,
"volume_molar": 16.756307772605833,
"formula_full": "Ho3 Er9 Mn2 Bi4",
"formula_reduced": "Ho3Er9(MnBi2)2",
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"updated_at": "2021-11-28T01:36:02.641000Z",
"spacegroup": 6
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{
"id": "mp-27413",
"created_at": "2022-09-04T14:43:09.736951Z",
"structure_string": "Mo8 P5\n1.0\n3.205908 0.000000 0.000000\n0.000000 6.584276 0.000000\n0.000000 3.142536 8.936180\nMo P\n8 5\ndirect\n0.000000 0.995719 0.002419 Mo\n0.000000 0.763526 0.780087 Mo\n0.000000 0.209188 0.249292 Mo\n0.000000 0.641998 0.307438 Mo\n0.000000 0.201342 0.571008 Mo\n0.500000 0.602186 0.051964 Mo\n0.500000 0.389872 0.781526 Mo\n0.500000 0.871013 0.497377 Mo\n0.000000 0.575767 0.574887 P\n0.000000 0.375136 0.982568 P\n0.500000 0.937561 0.207549 P\n0.500000 0.347599 0.376314 P\n0.500000 0.021793 0.787871 P\n",
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"volume": 188.63009814986358,
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"energy": -120.23961208999998,
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{
"id": "mp-1218476",
"created_at": "2022-09-04T14:43:09.787843Z",
"structure_string": "Sr1 Ca3 Ti4 O12\n1.0\n7.762198 0.000000 0.000000\n0.000000 5.468838 0.000000\n0.000000 0.012084 5.508677\nSr Ca Ti O\n1 3 4 12\ndirect\n0.500000 0.495384 0.522790 Sr\n0.500000 0.005007 0.034054 Ca\n0.000000 0.505693 0.463834 Ca\n0.000000 0.998468 0.970144 Ca\n0.247791 0.002323 0.502355 Ti\n0.752519 0.502102 0.998802 Ti\n0.752209 0.002323 0.502355 Ti\n0.247481 0.502102 0.998802 Ti\n0.285715 0.208470 0.789955 O\n0.726341 0.280024 0.281252 O\n0.788951 0.782744 0.215349 O\n0.212415 0.710814 0.711907 O\n0.211049 0.782744 0.215349 O\n0.787585 0.710814 0.711907 O\n0.714285 0.208470 0.789955 O\n0.273659 0.280024 0.281252 O\n0.500000 0.569397 0.996980 O\n0.500000 0.949290 0.480462 O\n0.000000 0.431060 0.009210 O\n0.000000 0.072750 0.523285 O\n",
"nsites": 20,
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"volume": 233.84445903736164,
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"formula_full": "Sr1 Ca3 Ti4 O12",
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"energy": -169.57476301,
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{
"id": "mp-754612",
"created_at": "2022-09-04T14:43:09.952436Z",
"structure_string": "Mn6 O7 F5\n1.0\n9.134986 0.000000 0.000000\n0.000000 4.746118 0.000000\n0.000000 0.461280 4.742216\nMn O F\n6 7 5\ndirect\n0.175213 0.981400 0.989635 Mn\n0.824787 0.981400 0.989635 Mn\n0.500000 0.014344 0.968476 Mn\n0.325141 0.509377 0.523114 Mn\n0.000000 0.488178 0.495030 Mn\n0.674859 0.509377 0.523114 Mn\n0.656642 0.825151 0.817552 O\n0.343358 0.825151 0.817552 O\n0.166079 0.300061 0.699442 O\n0.833921 0.300061 0.699442 O\n0.500000 0.321018 0.696620 O\n0.168088 0.689819 0.309296 O\n0.831912 0.689819 0.309296 O\n0.000000 0.793668 0.801494 F\n0.500000 0.709925 0.305115 F\n0.000000 0.163058 0.171423 F\n0.650285 0.199098 0.191881 F\n0.349715 0.199098 0.191881 F\n",
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"density": 4.333961365238687,
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"volume": 205.6021961146188,
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"formula_full": "Mn6 O7 F5",
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{
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"structure_string": "Mn3 Si6 Pd9\n1.0\n3.505084 0.000000 0.000000\n0.000000 6.531763 0.000000\n0.000000 0.068283 11.306192\nMn Si Pd\n3 6 9\ndirect\n0.500000 0.898768 0.508060 Mn\n0.500000 0.403353 0.994645 Mn\n0.500000 0.794450 0.799288 Mn\n0.000000 0.001511 0.671946 Si\n0.000000 0.506093 0.171444 Si\n0.000000 0.497019 0.830336 Si\n0.000000 0.003154 0.327041 Si\n0.500000 0.995080 0.000208 Si\n0.500000 0.489832 0.501126 Si\n0.500000 0.306827 0.301528 Pd\n0.500000 0.303328 0.699036 Pd\n0.500000 0.802890 0.196840 Pd\n0.000000 0.729806 0.997818 Pd\n0.000000 0.221716 0.497922 Pd\n0.000000 0.637115 0.628383 Pd\n0.000000 0.142289 0.127798 Pd\n0.000000 0.127308 0.872522 Pd\n0.000000 0.639660 0.374058 Pd\n",
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{
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{
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"structure_string": "U4 Te1 Se7\n1.0\n4.170615 0.000000 0.000000\n0.000000 7.613506 0.000000\n0.000000 0.069483 9.156242\nU Te Se\n4 1 7\ndirect\n0.500000 0.764263 0.139771 U\n0.500000 0.255547 0.369840 U\n0.000000 0.222464 0.865295 U\n0.000000 0.753057 0.621929 U\n0.500000 0.535717 0.836960 Te\n0.500000 0.638073 0.432593 Se\n0.500000 0.144151 0.070365 Se\n0.000000 0.359435 0.568019 Se\n0.000000 0.853150 0.932215 Se\n0.500000 0.030719 0.664293 Se\n0.000000 0.471892 0.163723 Se\n0.000000 0.971531 0.334998 Se\n",
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],
"chemical_system": "Se-Te-U",
"density": 9.323588715795536,
"density_atomic": 0.04127424979837262,
"volume": 290.7381735251586,
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"formula_full": "U4 Te1 Se7",
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]
}