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{
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"results": [
{
"id": "mp-1218411",
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"structure_string": "Sr6 Ca2 Mn4 O16\n1.0\n-3.826623 3.825030 0.000455\n-3.826210 -3.824617 0.000517\n-3.827980 0.000104 12.447263\nSr Ca Mn O\n6 2 4 16\ndirect\n0.178306 0.178260 0.643982 Sr\n0.678220 0.678258 0.643991 Sr\n0.324473 0.324451 0.350726 Sr\n0.824430 0.824452 0.350717 Sr\n0.070829 0.570814 0.858100 Sr\n0.570820 0.070805 0.858084 Sr\n0.429222 0.929182 0.142286 Ca\n0.929210 0.429228 0.142305 Ca\n0.497891 0.497811 0.004471 Mn\n0.997760 0.997772 0.004387 Mn\n0.251808 0.751965 0.496167 Mn\n0.751918 0.251957 0.496178 Mn\n0.332005 0.832006 0.336084 O\n0.832056 0.332040 0.336078 O\n0.077192 0.077184 0.845545 O\n0.577196 0.577204 0.845523 O\n0.420617 0.420613 0.158469 O\n0.920562 0.920582 0.158495 O\n0.172271 0.672299 0.655365 O\n0.672325 0.172313 0.655364 O\n0.246376 0.246297 0.007180 O\n0.746367 0.746331 0.007173 O\n0.746302 0.246289 0.007196 O\n0.246285 0.746293 0.007207 O\n0.501411 0.001373 0.497241 O\n0.001422 0.501425 0.497229 O\n0.001373 0.001374 0.497227 O\n0.501360 0.501427 0.497228 O\n",
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],
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"volume": 364.32631049563554,
"volume_molar": 7.835801158486366,
"formula_full": "Sr6 Ca2 Mn4 O16",
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"spacegroup": 99
},
{
"id": "mp-1202779",
"created_at": "2022-09-04T14:39:48.549256Z",
"structure_string": "Rb2 H24 Au2 C8 S8 O24\n1.0\n9.792668 0.000000 0.000000\n0.000000 9.792668 0.000000\n0.000000 0.000000 9.496489\nRb H Au C S O\n2 24 2 8 8 24\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.581863 0.151247 0.766743 H\n0.081863 0.348753 0.733257 H\n0.418137 0.848753 0.766743 H\n0.918137 0.651247 0.733257 H\n0.848753 0.581863 0.233257 H\n0.651247 0.081863 0.266743 H\n0.151247 0.418137 0.233257 H\n0.348753 0.918137 0.266743 H\n0.578753 0.134606 0.954748 H\n0.078753 0.365394 0.545252 H\n0.421247 0.865394 0.954748 H\n0.921247 0.634606 0.545252 H\n0.865394 0.578753 0.045252 H\n0.634606 0.078753 0.454748 H\n0.134606 0.421247 0.045252 H\n0.365394 0.921247 0.454748 H\n0.659792 0.004032 0.849029 H\n0.159792 0.495968 0.650971 H\n0.340208 0.995968 0.849029 H\n0.840208 0.504032 0.650971 H\n0.995968 0.659792 0.150971 H\n0.504032 0.159792 0.349029 H\n0.004032 0.340208 0.150971 H\n0.495968 0.840208 0.349029 H\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.637327 0.113154 0.858949 C\n0.137327 0.386846 0.641051 C\n0.362673 0.886846 0.858949 C\n0.862673 0.613154 0.641051 C\n0.886846 0.637327 0.141051 C\n0.613154 0.137327 0.358949 C\n0.113154 0.362673 0.141051 C\n0.386846 0.862673 0.358949 C\n0.793625 0.204534 0.867294 S\n0.293625 0.295466 0.632706 S\n0.206375 0.795466 0.867294 S\n0.706375 0.704534 0.632706 S\n0.795466 0.793625 0.132706 S\n0.704534 0.293625 0.367294 S\n0.204534 0.206375 0.132706 S\n0.295466 0.706375 0.367294 S\n0.861713 0.156628 0.008068 O\n0.361713 0.343372 0.491932 O\n0.138287 0.843372 0.008068 O\n0.638287 0.656628 0.491932 O\n0.843372 0.861713 0.991932 O\n0.656628 0.361713 0.508068 O\n0.156628 0.138287 0.991932 O\n0.343372 0.638287 0.508068 O\n0.878023 0.166363 0.748092 O\n0.378023 0.333637 0.751908 O\n0.121977 0.833637 0.748092 O\n0.621977 0.666363 0.751908 O\n0.833637 0.878023 0.251908 O\n0.666363 0.378023 0.248092 O\n0.166363 0.121977 0.251908 O\n0.333637 0.621977 0.248092 O\n0.762203 0.348371 0.886561 O\n0.262203 0.151629 0.613439 O\n0.237797 0.651629 0.886561 O\n0.737797 0.848371 0.613439 O\n0.651629 0.762203 0.113439 O\n0.848371 0.262203 0.386561 O\n0.348371 0.237797 0.113439 O\n0.151629 0.737797 0.386561 O\n",
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"volume_molar": 8.065051055451486,
"formula_full": "Rb2 H24 Au2 C8 S8 O24",
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"energy": -382.23523602,
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"updated_at": "2021-11-28T01:34:24.212000Z",
"spacegroup": 114
},
{
"id": "mp-677489",
"created_at": "2022-09-04T14:39:49.565610Z",
"structure_string": "Cs2 Ti2 Cu2 O2 F10\n1.0\n-3.642601 3.646817 5.388633\n3.642601 -3.646817 5.388633\n3.642601 3.646817 -5.388633\nCs Ti Cu O F\n2 2 2 2 10\ndirect\n0.626978 0.376978 0.250000 Cs\n0.373022 0.623022 0.750000 Cs\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.041830 0.291830 0.750000 O\n0.958170 0.708170 0.250000 O\n0.314670 0.081632 0.648791 F\n0.314216 0.064216 0.250000 F\n0.932841 0.081632 0.266962 F\n0.314670 0.665879 0.233038 F\n0.067159 0.334121 0.148791 F\n0.932841 0.665879 0.851209 F\n0.067159 0.918368 0.733038 F\n0.685330 0.334121 0.766962 F\n0.685330 0.918368 0.351209 F\n0.685784 0.935784 0.750000 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cs-Cu-F-O-Ti",
"density": 4.121185768685526,
"density_atomic": 0.06286491522781253,
"volume": 286.3282314908219,
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"formula_full": "Cs2 Ti2 Cu2 O2 F10",
"formula_reduced": "CsTiCuOF5",
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"energy": -107.54052953,
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"updated_at": "2021-11-28T01:34:32.657000Z",
"spacegroup": 74
},
{
"id": "mp-705132",
"created_at": "2022-09-04T14:39:49.571568Z",
"structure_string": "La20 Mo24 O84\n1.0\n5.910460 0.000000 0.000000\n0.000000 11.337100 0.000000\n0.000000 0.000000 25.777726\nLa Mo O\n20 24 84\ndirect\n0.253078 0.475140 0.969352 La\n0.259643 0.067613 0.813818 La\n0.759643 0.432387 0.186182 La\n0.778449 0.686461 0.050970 La\n0.278449 0.813539 0.949030 La\n0.221551 0.186461 0.449030 La\n0.752071 0.278658 0.899765 La\n0.256877 0.437913 0.816100 La\n0.247929 0.778658 0.600235 La\n0.243123 0.562087 0.316100 La\n0.246922 0.524860 0.469352 La\n0.240357 0.932387 0.313818 La\n0.743123 0.937913 0.683900 La\n0.252071 0.221342 0.100235 La\n0.756877 0.062087 0.183900 La\n0.746922 0.975140 0.530648 La\n0.721551 0.313539 0.550970 La\n0.740357 0.567613 0.686182 La\n0.753078 0.024860 0.030648 La\n0.747929 0.721342 0.399765 La\n0.502057 0.250748 0.688831 Mo\n0.736537 0.800838 0.277870 Mo\n0.747357 0.974045 0.894524 Mo\n0.497943 0.750748 0.811169 Mo\n0.260566 0.925313 0.080945 Mo\n0.263463 0.300838 0.222130 Mo\n0.242667 0.837644 0.460707 Mo\n0.742667 0.662356 0.539293 Mo\n0.239434 0.074687 0.580945 Mo\n0.006007 0.752067 0.815795 Mo\n0.236537 0.699162 0.722130 Mo\n0.997943 0.749252 0.188831 Mo\n0.247357 0.525955 0.105476 Mo\n0.257333 0.162356 0.960707 Mo\n0.739434 0.425313 0.419055 Mo\n0.252643 0.474045 0.605476 Mo\n0.493993 0.247933 0.315795 Mo\n0.760566 0.574687 0.919055 Mo\n0.993993 0.252067 0.684205 Mo\n0.506007 0.747933 0.184205 Mo\n0.757333 0.337644 0.039293 Mo\n0.002057 0.249252 0.311169 Mo\n0.752643 0.025955 0.394524 Mo\n0.763463 0.199162 0.777870 Mo\n0.472901 0.027678 0.114027 O\n0.255656 0.673218 0.856048 O\n0.512465 0.333060 0.455264 O\n0.744344 0.173218 0.643952 O\n0.450609 0.416239 0.059679 O\n0.168445 0.602050 0.044615 O\n0.319124 0.710375 0.420478 O\n0.488203 0.399672 0.264205 O\n0.237353 0.851001 0.773312 O\n0.755656 0.826782 0.143952 O\n0.021680 0.886756 0.873671 O\n0.806986 0.455679 0.984284 O\n0.250462 0.326793 0.727003 O\n0.489673 0.600972 0.761809 O\n0.286128 0.430769 0.166247 O\n0.986073 0.540324 0.395278 O\n0.248663 0.823951 0.142794 O\n0.948198 0.410814 0.093953 O\n0.972901 0.472322 0.885973 O\n0.491676 0.734112 0.320425 O\n0.486219 0.887615 0.860837 O\n0.521680 0.613244 0.126329 O\n0.944740 0.753766 0.481817 O\n0.513781 0.387615 0.639163 O\n0.989673 0.899028 0.238191 O\n0.551802 0.589186 0.593953 O\n0.751337 0.323951 0.357206 O\n0.008324 0.265888 0.820425 O\n0.749538 0.826793 0.772997 O\n0.010327 0.399028 0.261809 O\n0.180876 0.289625 0.920478 O\n0.748663 0.676049 0.857206 O\n0.668445 0.897950 0.955385 O\n0.991676 0.765888 0.679575 O\n0.487904 0.763904 0.678138 O\n0.987904 0.736096 0.321862 O\n0.693014 0.544321 0.484284 O\n0.762647 0.351001 0.726688 O\n0.055260 0.253766 0.018183 O\n0.527099 0.527678 0.385973 O\n0.486073 0.959676 0.604722 O\n0.306986 0.044321 0.015716 O\n0.819124 0.789625 0.579522 O\n0.262647 0.148999 0.273312 O\n0.513927 0.459676 0.895278 O\n0.713872 0.930769 0.333753 O\n0.444740 0.746234 0.518183 O\n0.448198 0.089186 0.906047 O\n0.981886 0.355085 0.464381 O\n0.987535 0.666940 0.955264 O\n0.510327 0.100972 0.738191 O\n0.950609 0.083761 0.940321 O\n0.481886 0.144915 0.535619 O\n0.249538 0.673207 0.227003 O\n0.549391 0.916239 0.440321 O\n0.051802 0.910814 0.406047 O\n0.013927 0.040324 0.104722 O\n0.978320 0.386756 0.626329 O\n0.027099 0.972322 0.614027 O\n0.750462 0.173207 0.272997 O\n0.831555 0.102050 0.455385 O\n0.988203 0.100328 0.735795 O\n0.786128 0.069231 0.833753 O\n0.018114 0.855085 0.035619 O\n0.478320 0.113244 0.373671 O\n0.012096 0.236096 0.178138 O\n0.737353 0.648999 0.226688 O\n0.049391 0.583761 0.559679 O\n0.244344 0.326782 0.356048 O\n0.555260 0.246234 0.981817 O\n0.012465 0.166940 0.544736 O\n0.511797 0.899672 0.235795 O\n0.011797 0.600328 0.764205 O\n0.013781 0.112385 0.360837 O\n0.986219 0.612385 0.139163 O\n0.512096 0.263904 0.821862 O\n0.331555 0.397950 0.544615 O\n0.508324 0.234112 0.179575 O\n0.213872 0.569231 0.666247 O\n0.251337 0.176049 0.642794 O\n0.518114 0.644915 0.964381 O\n0.680876 0.210375 0.079522 O\n0.193014 0.955679 0.515716 O\n0.487535 0.833060 0.044736 O\n",
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"density": 6.176303263198048,
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"formula_full": "La20 Mo24 O84",
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"energy": -1126.09610108,
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"spacegroup": 19
},
{
"id": "mp-1179953",
"created_at": "2022-09-04T14:39:49.608153Z",
"structure_string": "Rb4 Na4 B16 H16 O52\n1.0\n11.194996 0.000000 0.000000\n0.000000 7.280038 0.000000\n0.000000 0.768003 14.401840\nRb Na B H O\n4 4 16 16 52\ndirect\n0.586332 0.966072 0.617421 Rb\n0.086332 0.033928 0.882579 Rb\n0.413668 0.033928 0.382579 Rb\n0.913668 0.966072 0.117421 Rb\n0.601503 0.023743 0.843486 Na\n0.101503 0.976257 0.656514 Na\n0.398497 0.976257 0.156514 Na\n0.898497 0.023743 0.343486 Na\n0.596945 0.364355 0.410378 B\n0.096945 0.635645 0.089622 B\n0.403055 0.635645 0.589622 B\n0.903055 0.364355 0.910378 B\n0.815879 0.629261 0.293784 B\n0.315879 0.370739 0.206216 B\n0.184121 0.370739 0.706216 B\n0.684121 0.629261 0.793784 B\n0.597739 0.635214 0.290515 B\n0.097739 0.364786 0.209485 B\n0.402261 0.364786 0.709485 B\n0.902261 0.635214 0.790515 B\n0.699673 0.346726 0.258794 B\n0.199673 0.653274 0.241206 B\n0.300327 0.653274 0.741206 B\n0.800327 0.346726 0.758794 B\n0.567428 0.318962 0.749396 H\n0.067428 0.681038 0.750604 H\n0.432572 0.681038 0.250604 H\n0.932572 0.318962 0.249396 H\n0.511936 0.354468 0.536478 H\n0.011936 0.645532 0.963522 H\n0.488064 0.645532 0.463522 H\n0.988064 0.354468 0.036478 H\n0.770961 0.270096 0.632077 H\n0.270961 0.729904 0.867923 H\n0.229039 0.729904 0.367923 H\n0.729039 0.270096 0.132077 H\n0.995638 0.637955 0.295351 H\n0.495638 0.362045 0.204649 H\n0.004362 0.362045 0.704649 H\n0.504362 0.637955 0.795351 H\n0.610199 0.482396 0.227035 O\n0.110199 0.517604 0.272965 O\n0.389801 0.517604 0.772965 O\n0.889801 0.482396 0.727035 O\n0.814626 0.443893 0.279589 O\n0.314626 0.556107 0.220411 O\n0.185374 0.556107 0.720411 O\n0.685374 0.443893 0.779589 O\n0.654495 0.255453 0.348343 O\n0.154495 0.744547 0.151657 O\n0.345505 0.744547 0.651657 O\n0.845505 0.255453 0.848343 O\n0.569235 0.545000 0.387845 O\n0.069235 0.455000 0.112155 O\n0.430765 0.455000 0.612155 O\n0.930765 0.545000 0.887845 O\n0.713272 0.732891 0.296222 O\n0.213272 0.267109 0.203778 O\n0.286728 0.267109 0.703778 O\n0.786728 0.732891 0.796222 O\n0.503055 0.761016 0.261702 O\n0.003055 0.238984 0.238298 O\n0.496945 0.238984 0.738298 O\n0.996945 0.761016 0.761702 O\n0.561800 0.279159 0.493971 O\n0.061800 0.720841 0.006029 O\n0.438200 0.720841 0.506029 O\n0.938200 0.279159 0.993971 O\n0.721106 0.206056 0.192749 O\n0.221106 0.793944 0.307251 O\n0.278894 0.793944 0.807251 O\n0.778894 0.206056 0.692749 O\n0.923201 0.721404 0.302708 O\n0.423201 0.278596 0.197292 O\n0.076799 0.278596 0.697292 O\n0.576799 0.721404 0.802708 O\n0.712992 0.980429 0.419718 O\n0.212992 0.019571 0.080282 O\n0.287008 0.019571 0.580282 O\n0.787008 0.980429 0.919718 O\n0.547967 0.459430 0.003292 O\n0.047967 0.540570 0.496708 O\n0.452033 0.540570 0.996708 O\n0.952033 0.459430 0.503292 O\n0.651977 0.736789 0.060746 O\n0.151977 0.263211 0.439254 O\n0.348023 0.263211 0.939254 O\n0.848023 0.736789 0.560746 O\n0.563165 0.834747 0.047192 O\n0.063165 0.165253 0.452808 O\n0.436835 0.165253 0.952808 O\n0.936835 0.834747 0.547192 O\n",
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