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{
"id": "mp-704325",
"created_at": "2022-09-04T14:45:15.512507Z",
"structure_string": "Gd16 Mo28 O108\n1.0\n7.452458 11.644833 0.000000\n-7.452458 11.644833 0.000000\n0.000000 3.768084 14.066298\nGd Mo O\n16 28 108\ndirect\n0.184598 0.570970 0.436704 Gd\n0.551828 0.670269 0.854591 Gd\n0.075660 0.685227 0.934698 Gd\n0.827735 0.943471 0.644551 Gd\n0.172265 0.056529 0.355449 Gd\n0.924340 0.314773 0.065302 Gd\n0.448172 0.329731 0.145409 Gd\n0.056529 0.172265 0.855449 Gd\n0.670269 0.551828 0.354591 Gd\n0.429030 0.815402 0.063296 Gd\n0.943471 0.827735 0.144551 Gd\n0.815402 0.429030 0.563296 Gd\n0.314773 0.924340 0.565302 Gd\n0.570970 0.184598 0.936704 Gd\n0.329731 0.448172 0.645409 Gd\n0.685227 0.075660 0.434698 Gd\n0.831996 0.638063 0.701665 Mo\n0.110163 0.350105 0.613064 Mo\n0.743842 0.132128 0.145830 Mo\n0.056860 0.454305 0.834325 Mo\n0.757002 0.365564 0.855206 Mo\n0.981069 0.880914 0.398711 Mo\n0.350105 0.110163 0.113064 Mo\n0.484525 0.375465 0.399957 Mo\n0.867872 0.256158 0.354170 Mo\n0.361937 0.168004 0.798335 Mo\n0.454305 0.056860 0.334325 Mo\n0.256158 0.867872 0.854170 Mo\n0.168004 0.361937 0.298335 Mo\n0.132128 0.743842 0.645830 Mo\n0.242998 0.634436 0.144794 Mo\n0.634436 0.242998 0.644794 Mo\n0.018931 0.119086 0.601289 Mo\n0.889837 0.649895 0.386936 Mo\n0.545695 0.943140 0.665675 Mo\n0.880914 0.981069 0.898711 Mo\n0.515475 0.624535 0.600043 Mo\n0.375465 0.484525 0.899957 Mo\n0.119086 0.018931 0.101289 Mo\n0.638063 0.831996 0.201665 Mo\n0.365564 0.757002 0.355206 Mo\n0.624535 0.515475 0.100043 Mo\n0.943140 0.545695 0.165675 Mo\n0.649895 0.889837 0.886936 Mo\n0.394773 0.446505 0.786016 O\n0.281367 0.685169 0.372240 O\n0.342731 0.266905 0.696139 O\n0.190047 0.437064 0.785243 O\n0.402312 0.208744 0.885266 O\n0.856457 0.957023 0.475961 O\n0.412353 0.575994 0.612387 O\n0.901662 0.298733 0.230821 O\n0.957023 0.856457 0.975961 O\n0.922109 0.680407 0.256215 O\n0.809953 0.562936 0.214757 O\n0.098338 0.701267 0.769179 O\n0.561741 0.815131 0.918653 O\n0.181262 0.228733 0.568777 O\n0.439750 0.987015 0.597433 O\n0.013623 0.580239 0.434124 O\n0.587647 0.424006 0.387613 O\n0.314831 0.718633 0.127760 O\n0.393688 0.806945 0.233012 O\n0.363829 0.455922 0.474894 O\n0.489146 0.665010 0.397251 O\n0.945905 0.255568 0.558675 O\n0.562936 0.809953 0.714757 O\n0.560250 0.012985 0.402567 O\n0.193055 0.606312 0.266988 O\n0.195796 0.623656 0.586229 O\n0.058909 0.115043 0.711435 O\n0.161400 0.988399 0.897650 O\n0.776879 0.190945 0.372046 O\n0.184869 0.438259 0.581347 O\n0.655326 0.955602 0.577041 O\n0.115043 0.058909 0.211435 O\n0.446505 0.394773 0.286016 O\n0.012985 0.560250 0.902567 O\n0.700921 0.124966 0.581635 O\n0.665010 0.489146 0.897251 O\n0.208744 0.402312 0.385266 O\n0.818738 0.771267 0.431223 O\n0.941091 0.884957 0.288565 O\n0.809055 0.223121 0.127954 O\n0.575994 0.412353 0.112387 O\n0.680407 0.922109 0.756215 O\n0.463536 0.767254 0.559677 O\n0.744432 0.054095 0.941325 O\n0.038455 0.469439 0.260970 O\n0.510854 0.334990 0.602749 O\n0.149535 0.240357 0.343585 O\n0.553495 0.605227 0.713984 O\n0.298733 0.901662 0.730821 O\n0.884957 0.941091 0.788565 O\n0.701267 0.098338 0.269179 O\n0.942639 0.074644 0.879026 O\n0.042977 0.143543 0.024039 O\n0.011601 0.838600 0.602350 O\n0.606312 0.193055 0.766988 O\n0.636171 0.544078 0.525106 O\n0.124966 0.700921 0.081635 O\n0.987015 0.439750 0.097433 O\n0.419761 0.986377 0.065876 O\n0.875034 0.299079 0.918365 O\n0.469439 0.038455 0.760970 O\n0.334990 0.510854 0.102749 O\n0.054095 0.744432 0.441325 O\n0.791256 0.597688 0.614734 O\n0.806945 0.393688 0.733012 O\n0.850465 0.759643 0.656415 O\n0.266905 0.342731 0.196139 O\n0.925356 0.057361 0.620974 O\n0.376344 0.804204 0.913771 O\n0.437064 0.190047 0.285243 O\n0.077891 0.319593 0.743785 O\n0.961545 0.530561 0.739030 O\n0.438259 0.184869 0.081347 O\n0.057361 0.925356 0.120974 O\n0.530561 0.961545 0.239030 O\n0.733095 0.657269 0.803861 O\n0.344674 0.044398 0.422959 O\n0.718633 0.314831 0.627760 O\n0.804204 0.376344 0.413771 O\n0.240357 0.149535 0.843585 O\n0.536464 0.232746 0.440323 O\n0.657269 0.733095 0.303861 O\n0.544078 0.636171 0.025106 O\n0.228733 0.181262 0.068777 O\n0.838600 0.011601 0.102350 O\n0.232746 0.536464 0.940323 O\n0.759643 0.850465 0.156415 O\n0.455922 0.363829 0.974894 O\n0.255568 0.945905 0.058675 O\n0.605227 0.553495 0.213984 O\n0.143543 0.042977 0.524039 O\n0.771267 0.818738 0.931223 O\n0.580239 0.013623 0.934124 O\n0.815131 0.561741 0.418653 O\n0.623656 0.195796 0.086229 O\n0.223121 0.809055 0.627954 O\n0.986377 0.419761 0.565876 O\n0.988399 0.161400 0.397650 O\n0.074644 0.942639 0.379026 O\n0.319593 0.077891 0.243785 O\n0.299079 0.875034 0.418365 O\n0.685169 0.281367 0.872240 O\n0.767254 0.463536 0.059677 O\n0.955602 0.655326 0.077041 O\n0.424006 0.587647 0.887613 O\n0.044398 0.344674 0.922959 O\n0.597688 0.791256 0.114734 O\n0.190945 0.776879 0.872046 O\n",
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"elements": [
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"chemical_system": "Gd-Mo-O",
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"volume": 2441.420637241322,
"volume_molar": 9.672749165681669,
"formula_full": "Gd16 Mo28 O108",
"formula_reduced": "Gd4Mo7O27",
"formula_anonymous": "A4B7C27",
"energy": -1450.04040709,
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"updated_at": "2021-11-28T01:37:00.363000Z",
"spacegroup": 15
},
{
"id": "mp-28663",
"created_at": "2022-09-04T14:45:15.565990Z",
"structure_string": "Mg28 Si10 O48\n1.0\n5.941146 0.000000 0.000000\n0.000000 10.178614 0.000000\n0.000000 0.000000 14.348675\nMg Si O\n28 10 48\ndirect\n0.756128 0.418874 0.669564 Mg\n0.756128 0.581126 0.330436 Mg\n0.243872 0.918874 0.830436 Mg\n0.243872 0.081126 0.169564 Mg\n0.243872 0.581126 0.330436 Mg\n0.243872 0.418874 0.669564 Mg\n0.756128 0.081126 0.169564 Mg\n0.756128 0.918874 0.830436 Mg\n0.000000 0.320608 0.324029 Mg\n0.000000 0.679392 0.675971 Mg\n0.000000 0.820608 0.175971 Mg\n0.000000 0.179392 0.824029 Mg\n0.759717 0.246595 0.502403 Mg\n0.759717 0.753405 0.497597 Mg\n0.240283 0.746595 0.997597 Mg\n0.240283 0.253405 0.002403 Mg\n0.240283 0.753405 0.497597 Mg\n0.240283 0.246595 0.502403 Mg\n0.759717 0.253405 0.002403 Mg\n0.759717 0.746595 0.997597 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.854501 0.325423 Mg\n0.500000 0.145499 0.674577 Mg\n0.500000 0.354501 0.174577 Mg\n0.500000 0.645499 0.825423 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.497810 0.124726 Si\n0.000000 0.502190 0.875274 Si\n0.000000 0.997810 0.375274 Si\n0.000000 0.002190 0.624726 Si\n0.500000 0.674095 0.188627 Si\n0.500000 0.325905 0.811373 Si\n0.500000 0.174095 0.311373 Si\n0.500000 0.825905 0.688627 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.717729 0.247220 0.262130 O\n0.717729 0.752780 0.737870 O\n0.282271 0.747220 0.237870 O\n0.282271 0.252780 0.762130 O\n0.282271 0.752780 0.737870 O\n0.282271 0.247220 0.262130 O\n0.717729 0.252780 0.762130 O\n0.717729 0.747220 0.237870 O\n0.785157 0.074752 0.926415 O\n0.785157 0.925248 0.073585 O\n0.214843 0.574752 0.573585 O\n0.214843 0.425248 0.426415 O\n0.214843 0.925248 0.073585 O\n0.214843 0.074752 0.926415 O\n0.785157 0.425248 0.426415 O\n0.785157 0.574752 0.573585 O\n0.765607 0.078772 0.587445 O\n0.765607 0.921228 0.412555 O\n0.234393 0.578772 0.912555 O\n0.234393 0.421228 0.087445 O\n0.234393 0.921228 0.412555 O\n0.234393 0.078772 0.587445 O\n0.765607 0.421228 0.087445 O\n0.765607 0.578772 0.912555 O\n0.500000 0.971704 0.740211 O\n0.500000 0.028296 0.259789 O\n0.500000 0.471704 0.759789 O\n0.500000 0.528296 0.240211 O\n0.500000 0.669530 0.075027 O\n0.500000 0.330470 0.924973 O\n0.500000 0.169530 0.424973 O\n0.500000 0.830470 0.575027 O\n0.500000 0.672281 0.414068 O\n0.500000 0.327719 0.585932 O\n0.500000 0.172281 0.085932 O\n0.500000 0.827719 0.914068 O\n0.000000 0.995738 0.258396 O\n0.000000 0.004262 0.741604 O\n0.000000 0.652997 0.085979 O\n0.000000 0.347003 0.914021 O\n0.000000 0.152997 0.414021 O\n0.000000 0.847003 0.585979 O\n0.000000 0.646447 0.424237 O\n0.000000 0.353553 0.575763 O\n0.000000 0.146447 0.075763 O\n0.000000 0.853553 0.924237 O\n0.000000 0.504262 0.758396 O\n0.000000 0.495738 0.241604 O\n",
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"formula_full": "Mg28 Si10 O48",
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"spacegroup": 55
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{
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"structure_string": "He4 Si4 O8\n1.0\n8.772267 -2.595543 0.000000\n8.772267 2.595543 0.000000\n8.004297 0.000000 4.429531\nHe Si O\n4 4 8\ndirect\n0.679955 0.679955 0.679955 He\n0.320045 0.320045 0.320045 He\n0.179955 0.179955 0.179955 He\n0.820045 0.820045 0.820045 He\n0.937617 0.937617 0.937617 Si\n0.062383 0.062383 0.062383 Si\n0.437617 0.437617 0.437617 Si\n0.562383 0.562383 0.562383 Si\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.693909 0.250000 0.806091 O\n0.250000 0.806091 0.693909 O\n0.806091 0.693909 0.250000 O\n0.306091 0.750000 0.193909 O\n0.750000 0.193909 0.306091 O\n0.193909 0.306091 0.750000 O\n",
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"formula_full": "He4 Si4 O8",
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"spacegroup": 167
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{
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"structure_string": "La4 B4 I5\n1.0\n2.180408 9.756997 0.000000\n-2.180408 9.756997 0.000000\n0.000000 3.297653 9.921429\nLa B I\n4 4 5\ndirect\n0.510054 0.510054 0.749354 La\n0.490238 0.490238 0.250465 La\n0.135289 0.135289 0.932813 La\n0.864786 0.864786 0.067126 La\n0.315878 0.684074 0.000080 B\n0.684074 0.315878 0.000080 B\n0.996936 0.996936 0.094866 B\n0.002887 0.002887 0.905405 B\n0.686518 0.686518 0.680532 I\n0.313579 0.313579 0.319874 I\n0.329725 0.329725 0.850595 I\n0.670704 0.670704 0.148078 I\n0.013632 0.013632 0.490932 I\n",
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"energy": -70.76957655999999,
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"spacegroup": 8
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{
"id": "mp-1664575",
"created_at": "2022-09-04T14:45:15.418047Z",
"structure_string": "Li8 Co6 Sn10 O32\n1.0\n3.057873 5.326972 0.013352\n-9.160113 5.317949 0.049511\n-0.028392 0.040533 9.864497\nLi Co Sn O\n8 6 10 32\ndirect\n0.504153 0.169044 0.890830 Li\n0.002061 0.668506 0.893024 Li\n0.964041 0.010953 0.985465 Li\n0.466813 0.510990 0.984708 Li\n0.986378 0.000194 0.498963 Li\n0.490680 0.501751 0.497808 Li\n0.500917 0.831297 0.404778 Li\n0.008683 0.335114 0.405402 Li\n0.246226 0.586274 0.215982 Co\n0.747009 0.912600 0.713755 Co\n0.244194 0.418833 0.710653 Co\n0.743175 0.084520 0.215287 Co\n0.505547 0.668165 0.713187 Co\n0.005944 0.168527 0.712614 Co\n0.504959 0.330444 0.213579 Sn\n0.997660 0.831521 0.216308 Sn\n0.511327 0.159306 0.496563 Sn\n0.004267 0.662548 0.495205 Sn\n0.252018 0.084085 0.213726 Sn\n0.755960 0.584305 0.213205 Sn\n0.252222 0.912411 0.715218 Sn\n0.755919 0.412871 0.715758 Sn\n0.511778 0.833668 0.984977 Sn\n0.010437 0.333463 0.981990 Sn\n0.517013 0.333939 0.589411 O\n0.006149 0.833393 0.594618 O\n0.278751 0.239653 0.344819 O\n0.769304 0.742146 0.344864 O\n0.513919 0.161459 0.106417 O\n0.996532 0.671457 0.100332 O\n0.983142 0.005918 0.311493 O\n0.502860 0.498142 0.312959 O\n0.984871 0.991910 0.803915 O\n0.486194 0.503139 0.799419 O\n0.246606 0.073800 0.588542 O\n0.731600 0.586031 0.600678 O\n0.732779 0.229616 0.334945 O\n0.221494 0.746833 0.346652 O\n0.514344 0.016271 0.333136 O\n0.993530 0.516629 0.346090 O\n0.238522 0.919734 0.094435 O\n0.744206 0.419695 0.093384 O\n0.751598 0.068222 0.602664 O\n0.251628 0.572375 0.599929 O\n0.483711 0.985425 0.848240 O\n0.990056 0.488302 0.846216 O\n0.292125 0.747729 0.838410 O\n0.777812 0.257901 0.847700 O\n0.515696 0.827791 0.615798 O\n0.016502 0.341299 0.609003 O\n0.752538 0.927816 0.103316 O\n0.257653 0.414314 0.097956 O\n0.739594 0.770346 0.840303 O\n0.239067 0.271319 0.835881 O\n0.505406 0.665318 0.095195 O\n0.992728 0.160988 0.099968 O\n",
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"formula_full": "Li8 Co6 Sn10 O32",
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{
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