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{
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{
"id": "mp-1206480",
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{
"id": "mp-1268088",
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"structure_string": "Ba1 Al1 Cu1 Ag1 O5\n1.0\n3.895576 0.048505 0.527278\n0.037387 4.523764 0.062916\n1.266752 0.209826 7.206732\nBa Al Cu Ag O\n1 1 1 1 5\ndirect\n0.980986 0.011453 0.991574 Ba\n0.971904 0.130529 0.460760 Al\n0.395649 0.513425 0.262611 Cu\n0.559482 0.530209 0.701053 Ag\n0.191686 0.440006 0.533453 O\n0.647552 0.015954 0.678443 O\n0.864025 0.388178 0.282800 O\n0.308356 0.945878 0.283191 O\n0.580357 0.524365 0.994032 O\n",
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"formula_full": "Ba1 Al1 Cu1 Ag1 O5",
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},
{
"id": "mp-864625",
"created_at": "2022-09-04T14:46:25.592239Z",
"structure_string": "Ho2 Ir1 Rh1\n1.0\n0.000000 3.415281 3.415281\n3.415281 0.000000 3.415281\n3.415281 3.415281 0.000000\nHo Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Ho2 Ir1 Rh1",
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},
{
"id": "mp-777743",
"created_at": "2022-09-04T14:46:25.594970Z",
"structure_string": "Fe10 O6 F14\n1.0\n3.375640 3.418333 0.000000\n-3.375640 3.418333 0.000000\n0.000000 0.065743 15.612827\nFe O F\n10 6 14\ndirect\n0.041627 0.977185 0.808330 Fe\n0.993565 0.006435 0.000000 Fe\n0.022815 0.958373 0.191670 Fe\n0.973993 0.025817 0.398238 Fe\n0.974183 0.026007 0.601762 Fe\n0.459022 0.476207 0.896349 Fe\n0.494136 0.496569 0.300071 Fe\n0.523793 0.540978 0.103651 Fe\n0.525167 0.474833 0.500000 Fe\n0.503431 0.505864 0.699929 Fe\n0.818961 0.812068 0.100946 O\n0.676845 0.321440 0.397571 O\n0.678560 0.323155 0.602429 O\n0.313966 0.681687 0.793813 O\n0.318313 0.686034 0.206187 O\n0.187932 0.181039 0.899054 O\n0.798144 0.791938 0.897284 F\n0.802825 0.797400 0.295059 F\n0.784328 0.801821 0.500160 F\n0.805758 0.800425 0.706664 F\n0.704133 0.287638 0.794797 F\n0.679518 0.320482 0.000000 F\n0.712362 0.295867 0.205203 F\n0.310256 0.689744 0.000000 F\n0.292835 0.704885 0.401476 F\n0.295115 0.707165 0.598524 F\n0.199575 0.194242 0.293336 F\n0.208062 0.201856 0.102716 F\n0.202600 0.197175 0.704941 F\n0.198179 0.215672 0.499840 F\n",
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"formula_full": "Fe10 O6 F14",
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"energy": -207.38679039,
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{
"id": "mp-1029763",
"created_at": "2022-09-04T14:46:25.600521Z",
"structure_string": "Zn4 Si4 N8\n1.0\n2.763423 -5.813773 0.000000\n2.763423 5.813773 0.000000\n0.000000 0.000000 5.637988\nZn Si N\n4 4 8\ndirect\n0.328501 0.671499 0.071013 Zn\n0.671499 0.328501 0.928987 Zn\n0.171499 0.828501 0.571013 Zn\n0.828501 0.171499 0.428987 Zn\n0.079684 0.920316 0.134273 Si\n0.920316 0.079684 0.865727 Si\n0.420316 0.579684 0.634273 Si\n0.579684 0.420316 0.365727 Si\n0.431794 0.568206 0.330118 N\n0.568206 0.431794 0.669882 N\n0.068206 0.931794 0.830118 N\n0.931794 0.068206 0.169882 N\n0.907773 0.592227 0.250000 N\n0.592227 0.907773 0.750000 N\n0.092227 0.407773 0.750000 N\n0.407773 0.092227 0.250000 N\n",
"nsites": 16,
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"elements": [
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"density": 4.455064770824016,
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"volume": 181.15886096372662,
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"spacegroup": 64
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{
"id": "mp-1199851",
"created_at": "2022-09-04T14:46:25.605014Z",
"structure_string": "Er4 C12 O32\n1.0\n7.231529 0.000000 0.000000\n0.000000 8.885058 0.000000\n0.000000 0.000000 12.686882\nEr C O\n4 12 32\ndirect\n0.750108 0.471309 0.800941 Er\n0.249892 0.971309 0.699059 Er\n0.749892 0.528691 0.300941 Er\n0.250108 0.028691 0.199059 Er\n0.448269 0.211973 0.954416 C\n0.551731 0.711973 0.545584 C\n0.051731 0.788027 0.454416 C\n0.948269 0.288027 0.045584 C\n0.941550 0.776415 0.038787 C\n0.058450 0.276415 0.461213 C\n0.558450 0.223585 0.538787 C\n0.441550 0.723585 0.961213 C\n0.024253 0.651811 0.742907 C\n0.975747 0.151811 0.757093 C\n0.475747 0.348189 0.242907 C\n0.524253 0.848189 0.257093 C\n0.878770 0.373806 0.987915 O\n0.121230 0.873806 0.512085 O\n0.621230 0.626194 0.487915 O\n0.378770 0.126194 0.012085 O\n0.517809 0.305892 0.902633 O\n0.482191 0.805892 0.597367 O\n0.982191 0.694108 0.402633 O\n0.017809 0.194108 0.097367 O\n0.871919 0.706480 0.971363 O\n0.128081 0.206480 0.528637 O\n0.628081 0.293520 0.471363 O\n0.371919 0.793520 0.028637 O\n0.511993 0.640519 0.900857 O\n0.488007 0.140519 0.599143 O\n0.988007 0.359481 0.400857 O\n0.011993 0.859481 0.099143 O\n0.844533 0.246119 0.773486 O\n0.155467 0.746119 0.726514 O\n0.655467 0.753881 0.273486 O\n0.344533 0.253881 0.226514 O\n0.051522 0.530991 0.798076 O\n0.948478 0.030991 0.701924 O\n0.448478 0.469009 0.298076 O\n0.551522 0.969009 0.201924 O\n0.577356 0.462398 0.668622 O\n0.422644 0.962398 0.831378 O\n0.922644 0.537602 0.168622 O\n0.077356 0.037602 0.331378 O\n0.856747 0.672741 0.706342 O\n0.143253 0.172741 0.793658 O\n0.643253 0.327259 0.206342 O\n0.356747 0.827259 0.293658 O\n",
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{
"id": "mp-6189",
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"structure_string": "Ca4 Cu4 Si16 O40\n1.0\n7.376571 0.000000 0.000000\n0.000000 7.376571 0.000000\n0.000000 0.000000 15.434723\nCa Cu Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.583901 Cu\n0.000000 0.500000 0.916099 Cu\n0.000000 0.500000 0.416099 Cu\n0.500000 0.000000 0.083901 Cu\n0.176070 0.251892 0.647980 Si\n0.823930 0.748108 0.647980 Si\n0.251892 0.176070 0.852020 Si\n0.751892 0.323930 0.647980 Si\n0.248108 0.676070 0.647980 Si\n0.323930 0.751892 0.852020 Si\n0.676070 0.248108 0.852020 Si\n0.748108 0.823930 0.852020 Si\n0.323930 0.248108 0.352020 Si\n0.676070 0.751892 0.352020 Si\n0.248108 0.323930 0.147980 Si\n0.748108 0.176070 0.352020 Si\n0.251892 0.823930 0.352020 Si\n0.176070 0.748108 0.147980 Si\n0.823930 0.251892 0.147980 Si\n0.751892 0.676070 0.147980 Si\n0.254918 0.101163 0.582704 O\n0.745082 0.898837 0.582704 O\n0.101163 0.254918 0.917296 O\n0.601163 0.245082 0.582704 O\n0.398837 0.754918 0.582704 O\n0.245082 0.601163 0.917296 O\n0.754918 0.398837 0.917296 O\n0.898837 0.745082 0.917296 O\n0.245082 0.398837 0.417296 O\n0.754918 0.601163 0.417296 O\n0.398837 0.245082 0.082704 O\n0.898837 0.254918 0.417296 O\n0.101163 0.745082 0.417296 O\n0.254918 0.898837 0.082704 O\n0.745082 0.101163 0.082704 O\n0.247245 0.043498 0.373045 O\n0.601163 0.754918 0.082704 O\n0.747245 0.543498 0.626955 O\n0.456502 0.252755 0.873045 O\n0.956502 0.247245 0.626955 O\n0.043498 0.752755 0.626955 O\n0.247245 0.956502 0.873045 O\n0.752755 0.043498 0.873045 O\n0.543498 0.747245 0.873045 O\n0.710159 0.710159 0.250000 O\n0.789841 0.210159 0.250000 O\n0.210159 0.789841 0.250000 O\n0.289841 0.289841 0.250000 O\n0.789841 0.789841 0.750000 O\n0.710159 0.289841 0.750000 O\n0.289841 0.710159 0.750000 O\n0.210159 0.210159 0.750000 O\n0.956502 0.752755 0.126955 O\n0.747245 0.456502 0.126955 O\n0.252755 0.543498 0.126955 O\n0.456502 0.747245 0.373045 O\n0.543498 0.252755 0.373045 O\n0.043498 0.247245 0.126955 O\n0.752755 0.956502 0.373045 O\n0.252755 0.456502 0.626955 O\n",
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{
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"structure_string": "La20 Sm12 Cr24 Fe8 O80\n1.0\n-0.019493 -0.007018 11.034268\n11.477545 0.023219 -0.020190\n-5.696034 16.019286 -5.516786\nLa Sm Cr Fe O\n20 12 24 8 80\ndirect\n0.309636 0.062311 0.613876 La\n0.305590 0.564264 0.612928 La\n0.812343 0.062087 0.613990 La\n0.804004 0.566071 0.616372 La\n0.186708 0.435105 0.380953 La\n0.189018 0.435037 0.884606 La\n0.191932 0.935347 0.380216 La\n0.690793 0.434612 0.382072 La\n0.688959 0.936549 0.379637 La\n0.050450 0.309508 0.120031 La\n0.055129 0.302881 0.616910 La\n0.057099 0.807777 0.618470 La\n0.554957 0.301348 0.614676 La\n0.438865 0.191769 0.378299 La\n0.436543 0.195707 0.884387 La\n0.435392 0.693869 0.380797 La\n0.439842 0.697219 0.887137 La\n0.939283 0.198953 0.382220 La\n0.941500 0.192305 0.882892 La\n0.946549 0.690274 0.382172 La\n0.304787 0.059977 0.112910 Sm\n0.303829 0.565874 0.115073 Sm\n0.800516 0.062312 0.110135 Sm\n0.803629 0.561781 0.118003 Sm\n0.188390 0.939739 0.884562 Sm\n0.701556 0.436324 0.892461 Sm\n0.694228 0.935763 0.883824 Sm\n0.052220 0.803910 0.116743 Sm\n0.553691 0.302961 0.114442 Sm\n0.546608 0.804112 0.118486 Sm\n0.557416 0.796728 0.614154 Sm\n0.938680 0.702612 0.887366 Sm\n0.004790 0.999713 0.000304 Cr\n0.001978 0.996461 0.496182 Cr\n0.003207 0.501847 0.997599 Cr\n0.002260 0.502528 0.503605 Cr\n0.504560 0.997254 0.998144 Cr\n0.506988 0.998922 0.503807 Cr\n0.505716 0.500290 0.000561 Cr\n0.503194 0.498215 0.500427 Cr\n0.253860 0.251042 0.002761 Cr\n0.252593 0.249389 0.501364 Cr\n0.250429 0.750472 0.000052 Cr\n0.254862 0.752164 0.502041 Cr\n0.750144 0.247290 0.996319 Cr\n0.753036 0.249704 0.501483 Cr\n0.752758 0.748781 0.001998 Cr\n0.751699 0.750887 0.498452 Cr\n0.116580 0.119771 0.242882 Cr\n0.120583 0.120965 0.745407 Cr\n0.120734 0.623912 0.241941 Cr\n0.620690 0.124364 0.241380 Cr\n0.618625 0.620317 0.247759 Cr\n0.369548 0.882848 0.253916 Cr\n0.859755 0.376881 0.246547 Cr\n0.870030 0.876273 0.750593 Cr\n0.112484 0.613201 0.753598 Fe\n0.614965 0.100071 0.747781 Fe\n0.617226 0.608608 0.754157 Fe\n0.368185 0.388408 0.245868 Fe\n0.368965 0.398303 0.756433 Fe\n0.374472 0.896037 0.755374 Fe\n0.856671 0.400808 0.755304 Fe\n0.862719 0.897635 0.246791 Fe\n0.112478 0.111820 0.474971 O\n0.116261 0.109549 0.974057 O\n0.116508 0.618615 0.481235 O\n0.107489 0.613356 0.967243 O\n0.614712 0.113535 0.479547 O\n0.614211 0.105722 0.969961 O\n0.615798 0.620673 0.479477 O\n0.615415 0.606203 0.970305 O\n0.136944 0.388106 0.024206 O\n0.139053 0.384724 0.527968 O\n0.136331 0.885586 0.027819 O\n0.138062 0.887093 0.524406 O\n0.634063 0.382169 0.022936 O\n0.641127 0.386296 0.528800 O\n0.635635 0.881655 0.027841 O\n0.640177 0.884257 0.527590 O\n0.369811 0.109562 0.485589 O\n0.363644 0.102051 0.972908 O\n0.365301 0.610020 0.479472 O\n0.366469 0.608429 0.976811 O\n0.865001 0.106773 0.475103 O\n0.861045 0.101399 0.970934 O\n0.863050 0.616103 0.476979 O\n0.864859 0.609252 0.970494 O\n0.391975 0.397061 0.030223 O\n0.391219 0.389687 0.529160 O\n0.388303 0.894591 0.025746 O\n0.397267 0.890032 0.530370 O\n0.880261 0.400336 0.021670 O\n0.889581 0.391403 0.529140 O\n0.889184 0.894791 0.028316 O\n0.887319 0.885812 0.519059 O\n0.082005 0.107582 0.120618 O\n0.065861 0.097461 0.620191 O\n0.086989 0.606947 0.118310 O\n0.094873 0.623169 0.644704 O\n0.583060 0.104742 0.118493 O\n0.581659 0.102925 0.631040 O\n0.591103 0.608907 0.122931 O\n0.601265 0.618952 0.645131 O\n0.457258 0.381181 0.357477 O\n0.453532 0.396830 0.872609 O\n0.447908 0.899211 0.379765 O\n0.462671 0.893025 0.871448 O\n0.948515 0.393734 0.366005 O\n0.947109 0.392247 0.872519 O\n0.947825 0.891246 0.368658 O\n0.960422 0.894765 0.875300 O\n0.359012 0.264952 0.138792 O\n0.350264 0.276272 0.649147 O\n0.352907 0.767889 0.136233 O\n0.359243 0.777758 0.646724 O\n0.837003 0.267104 0.130038 O\n0.848399 0.277827 0.648699 O\n0.863368 0.763188 0.144762 O\n0.826556 0.775652 0.624764 O\n0.205036 0.225628 0.364170 O\n0.207205 0.227300 0.865252 O\n0.198318 0.726128 0.364373 O\n0.209770 0.734338 0.860546 O\n0.698588 0.220974 0.363161 O\n0.703281 0.226274 0.854566 O\n0.693293 0.729501 0.373968 O\n0.717516 0.732140 0.860095 O\n0.423321 0.070888 0.243084 O\n0.426294 0.070792 0.751855 O\n0.410325 0.565744 0.243674 O\n0.426826 0.570447 0.752463 O\n0.899697 0.067304 0.243212 O\n0.905549 0.070882 0.749401 O\n0.914753 0.555846 0.245051 O\n0.923263 0.569143 0.757934 O\n0.181779 0.432548 0.249381 O\n0.177311 0.440303 0.752083 O\n0.154577 0.929631 0.245263 O\n0.184403 0.931941 0.755812 O\n0.653092 0.422243 0.244998 O\n0.671028 0.432719 0.759181 O\n0.674553 0.925874 0.244543 O\n0.650415 0.922738 0.749611 O\n",
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"elements": [
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],
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"density_atomic": 0.07094316734183596,
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"formula_full": "La20 Sm12 Cr24 Fe8 O80",
"formula_reduced": "La5Sm3Cr6(FeO10)2",
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"updated_at": "2021-11-28T01:37:36.889000Z",
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},
{
"id": "mp-1193721",
"created_at": "2022-09-04T14:46:25.611752Z",
"structure_string": "Fe1 H12 C8 S2 N2 O2\n1.0\n5.748245 0.062855 -0.985770\n-1.406154 7.577447 -2.633446\n0.075027 0.141172 8.239435\nFe H C S N O\n1 12 8 2 2 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.090830 0.721776 0.385515 H\n0.909170 0.278224 0.614485 H\n0.127187 0.928031 0.349578 H\n0.872813 0.071969 0.650422 H\n0.045750 0.733526 0.169793 H\n0.954250 0.266474 0.830207 H\n0.694083 0.863843 0.183794 H\n0.305917 0.136157 0.816206 H\n0.407414 0.821432 0.049213 H\n0.592586 0.178568 0.950787 H\n0.489938 0.014474 0.231476 H\n0.510062 0.985526 0.768524 H\n0.153548 0.790640 0.302540 C\n0.846452 0.209360 0.697460 C\n0.406725 0.782616 0.293074 C\n0.593275 0.217384 0.706926 C\n0.509280 0.875838 0.183840 C\n0.490720 0.124162 0.816160 C\n0.916944 0.351528 0.308501 C\n0.083056 0.648472 0.691499 C\n0.157938 0.302274 0.242224 S\n0.842062 0.697726 0.757776 S\n0.739649 0.384687 0.354296 N\n0.260351 0.615313 0.645704 N\n0.529956 0.702895 0.369798 O\n0.470044 0.297105 0.630202 O\n",
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{
"id": "mp-754105",
"created_at": "2022-09-04T14:46:25.612874Z",
"structure_string": "Li4 Ti1 Cr1 O6\n1.0\n4.393712 2.528389 0.000000\n-4.393712 2.528389 0.000000\n0.000000 1.684091 4.833439\nLi Ti Cr O\n4 1 1 6\ndirect\n0.000185 0.999815 0.500000 Li\n0.495751 0.504249 0.000000 Li\n0.657305 0.342695 0.500000 Li\n0.334250 0.665750 0.500000 Li\n0.831758 0.168242 0.000000 Ti\n0.163775 0.836225 0.000000 Cr\n0.776821 0.783898 0.232387 O\n0.216102 0.223179 0.767613 O\n0.417014 0.070850 0.223865 O\n0.929150 0.582986 0.776135 O\n0.575717 0.938992 0.771989 O\n0.061008 0.424283 0.228011 O\n",
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{
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"structure_string": "Hf4 Ge4 O8\n1.0\n-3.220997 3.220997 5.362490\n3.220997 -3.220997 5.362490\n3.220997 3.220997 -5.362490\nHf Ge O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Hf\n0.375000 0.625000 0.750000 Hf\n0.375000 0.625000 0.250000 Hf\n0.375000 0.125000 0.750000 Hf\n0.375000 0.125000 0.250000 Ge\n0.875000 0.125000 0.750000 Ge\n0.875000 0.125000 0.250000 Ge\n0.875000 0.625000 0.750000 Ge\n0.172446 0.453658 0.281211 O\n0.172446 0.891235 0.718789 O\n0.203658 0.422446 0.781211 O\n0.577554 0.796342 0.218789 O\n0.641235 0.422446 0.218789 O\n0.577554 0.358765 0.781211 O\n0.546342 0.827554 0.718789 O\n0.108765 0.827554 0.281211 O\n",
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}
]
}