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{
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"created_at": "2022-09-04T14:42:02.624222Z",
"structure_string": "Ti4 Mn8 O16\n1.0\n6.232877 -0.000014 0.000007\n-0.000014 6.232936 0.000006\n0.000010 0.000009 8.709393\nTi Mn O\n4 8 16\ndirect\n0.499998 0.244636 0.000000 Ti\n0.755360 0.499997 0.749999 Ti\n0.244639 0.500000 0.250001 Ti\n0.499996 0.755360 0.500002 Ti\n0.000005 0.255425 0.000001 Mn\n0.744576 0.000000 0.749997 Mn\n0.255428 0.000002 0.250005 Mn\n0.000001 0.744580 0.499998 Mn\n0.251850 0.251858 0.624997 Mn\n0.748151 0.251850 0.375001 Mn\n0.251851 0.748149 0.875003 Mn\n0.748145 0.748150 0.125002 Mn\n0.271836 0.036417 0.996309 O\n0.963584 0.271837 0.746292 O\n0.036415 0.728160 0.246290 O\n0.271835 0.963581 0.503692 O\n0.728165 0.036415 0.003690 O\n0.728159 0.963586 0.496308 O\n0.036414 0.271837 0.253706 O\n0.963582 0.728164 0.753711 O\n0.270564 0.486080 0.022228 O\n0.513923 0.270566 0.772223 O\n0.486081 0.729430 0.272225 O\n0.270564 0.513922 0.477771 O\n0.729435 0.486080 0.977772 O\n0.729441 0.513922 0.522227 O\n0.486081 0.270567 0.227775 O\n0.513922 0.729430 0.727774 O\n",
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{
"id": "mp-757655",
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"structure_string": "Li17 Ni11 O28\n1.0\n6.439196 0.000000 0.000000\n-0.060360 7.594302 0.000000\n-0.508800 -3.740624 9.479762\nLi Ni O\n17 11 28\ndirect\n0.239201 0.747628 0.996484 Li\n0.466422 0.109799 0.144428 Li\n0.760799 0.252372 0.003516 Li\n0.968192 0.604116 0.146385 Li\n0.181211 0.970359 0.290369 Li\n0.072186 0.288285 0.215305 Li\n0.676721 0.466505 0.285678 Li\n0.388678 0.312620 0.425448 Li\n0.897053 0.820103 0.431221 Li\n0.611322 0.687380 0.574552 Li\n0.500000 0.000000 0.500000 Li\n0.102947 0.179897 0.568779 Li\n0.323279 0.533495 0.714322 Li\n0.533578 0.890201 0.855572 Li\n0.927814 0.711715 0.784695 Li\n0.818789 0.029641 0.709631 Li\n0.031808 0.395884 0.853615 Li\n0.859010 0.933888 0.074075 Ni\n0.353546 0.428993 0.072374 Ni\n0.568821 0.790832 0.216394 Ni\n0.785105 0.145607 0.357665 Ni\n0.285442 0.646008 0.358050 Ni\n0.000000 0.500000 0.500000 Ni\n0.714558 0.353992 0.641950 Ni\n0.214895 0.854393 0.642335 Ni\n0.431179 0.209168 0.783606 Ni\n0.140990 0.066112 0.925925 Ni\n0.646454 0.571007 0.927626 Ni\n0.575646 0.846427 0.047784 O\n0.923836 0.677349 0.975430 O\n0.424354 0.153573 0.952216 O\n0.076164 0.322651 0.024570 O\n0.142884 0.011468 0.091255 O\n0.367777 0.397404 0.248437 O\n0.263467 0.697129 0.191225 O\n0.775004 0.182506 0.182731 O\n0.640769 0.529683 0.102991 O\n0.506028 0.049071 0.319149 O\n0.873376 0.901869 0.250299 O\n0.065158 0.240913 0.395651 O\n0.568928 0.728871 0.379672 O\n0.003094 0.558613 0.332809 O\n0.305448 0.609515 0.533255 O\n0.694552 0.390485 0.466745 O\n0.203517 0.893268 0.469536 O\n0.431072 0.271129 0.620328 O\n0.493972 0.950929 0.680851 O\n0.796483 0.106732 0.530464 O\n0.632223 0.602596 0.751563 O\n0.996906 0.441387 0.667191 O\n0.934842 0.759087 0.604349 O\n0.126624 0.098131 0.749701 O\n0.224996 0.817494 0.817269 O\n0.736533 0.302871 0.808775 O\n0.359231 0.470317 0.897009 O\n0.857116 0.988532 0.908745 O\n",
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"elements": [
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"chemical_system": "Li-Ni-O",
"density": 4.34004411615356,
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"volume": 463.5717286147235,
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"formula_full": "Li17 Ni11 O28",
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"formula_anonymous": "A11B17C28",
"energy": -321.24875664,
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"spacegroup": 2
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{
"id": "mp-1520006",
"created_at": "2022-09-04T14:42:02.639657Z",
"structure_string": "Sr1 Ca1 Ce1 Ge1 O6\n1.0\n0.000000 -4.104287 -4.104287\n4.104287 0.000000 -4.104287\n4.104287 -4.104287 -0.000000\nSr Ca Ce Ge O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ge\n0.732525 0.267475 0.267475 O\n0.267475 0.732525 0.732525 O\n0.732525 0.267475 0.732525 O\n0.267475 0.732525 0.267475 O\n0.732525 0.732525 0.267475 O\n0.267475 0.267475 0.732525 O\n",
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"density": 5.241321882033122,
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"formula_full": "Sr1 Ca1 Ce1 Ge1 O6",
"formula_reduced": "SrCaCeGeO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:45.357000Z",
"spacegroup": 216
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{
"id": "mp-753482",
"created_at": "2022-09-04T14:42:02.669181Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n0.000038 -1.520454 2.489762\n-1.710435 4.202025 2.566176\n-5.108509 0.070069 0.042966\nLi Mn Co O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Co\n0.000006 0.779926 0.730344 O\n0.999994 0.220074 0.269656 O\n0.500008 0.236890 0.720195 O\n0.499992 0.763110 0.279806 O\n",
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"chemical_system": "Co-Li-Mn-O",
"density": 4.3637237955469805,
"density_atomic": 0.10963794033393261,
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"formula_full": "Li2 Mn1 Co1 O4",
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"energy": -55.25581404,
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{
"id": "mp-1218293",
"created_at": "2022-09-04T14:42:02.694997Z",
"structure_string": "Sr1 Eu1 Si4\n1.0\n-2.186077 2.186077 6.959198\n2.186077 -2.186077 6.959198\n2.186077 2.186077 -6.959198\nSr Eu Si\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Eu\n0.667083 0.167083 0.500000 Si\n0.585146 0.585146 0.000000 Si\n0.832917 0.332917 0.500000 Si\n0.414854 0.414854 0.000000 Si\n",
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"formula_full": "Sr1 Eu1 Si4",
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{
"id": "mp-735556",
"created_at": "2022-09-04T14:42:02.523730Z",
"structure_string": "Na4 Co2 H16 C4 O20\n1.0\n3.615417 4.325946 0.000000\n-3.615417 4.325946 0.000000\n0.000000 1.863454 14.295133\nNa Co H C O\n4 2 16 4 20\ndirect\n0.403511 0.755770 0.563578 Na\n0.244230 0.596489 0.936422 Na\n0.596489 0.244230 0.436422 Na\n0.755770 0.403511 0.063578 Na\n0.041805 0.958195 0.750000 Co\n0.958195 0.041805 0.250000 Co\n0.533980 0.214314 0.628041 H\n0.785686 0.466020 0.871959 H\n0.466020 0.785686 0.371959 H\n0.214314 0.533980 0.128041 H\n0.742348 0.362280 0.624313 H\n0.637720 0.257652 0.875687 H\n0.257652 0.637720 0.375687 H\n0.362280 0.742348 0.124313 H\n0.851065 0.763897 0.440754 H\n0.236103 0.148935 0.059246 H\n0.148935 0.236103 0.559246 H\n0.763897 0.851065 0.940754 H\n0.888773 0.800913 0.545950 H\n0.199087 0.111227 0.954050 H\n0.111227 0.199087 0.454050 H\n0.800913 0.888773 0.045950 H\n0.484114 0.964344 0.785986 C\n0.035656 0.515886 0.714014 C\n0.515886 0.035656 0.214014 C\n0.964344 0.484114 0.285986 C\n0.291299 0.958698 0.845374 O\n0.041302 0.708701 0.654626 O\n0.708701 0.041301 0.154626 O\n0.958698 0.291299 0.345374 O\n0.051454 0.542350 0.800662 O\n0.457650 0.948546 0.699338 O\n0.948546 0.457650 0.199338 O\n0.542350 0.051454 0.300662 O\n0.686471 0.989194 0.816736 O\n0.010806 0.313529 0.683264 O\n0.313529 0.010806 0.183264 O\n0.989194 0.686471 0.316736 O\n0.593789 0.355944 0.594002 O\n0.644056 0.406211 0.905998 O\n0.406211 0.644056 0.405998 O\n0.355944 0.593789 0.094002 O\n0.221511 0.150528 0.504096 O\n0.849472 0.778489 0.995904 O\n0.778489 0.849472 0.495904 O\n0.150528 0.221511 0.004096 O\n",
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{
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{
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"structure_string": "K4 In4 P8 O32\n1.0\n8.570393 0.000000 0.000000\n0.000000 9.610061 0.000000\n0.000000 4.243796 8.813520\nK In P O\n4 4 8 32\ndirect\n0.365022 0.092475 0.819800 K\n0.865022 0.407525 0.180200 K\n0.634978 0.907525 0.180200 K\n0.134978 0.592475 0.819800 K\n0.626850 0.491414 0.744155 In\n0.126850 0.008586 0.255845 In\n0.373150 0.508586 0.255845 In\n0.873150 0.991414 0.744155 In\n0.677833 0.325511 0.506519 P\n0.177833 0.174489 0.493481 P\n0.322167 0.674489 0.493481 P\n0.822167 0.825511 0.506519 P\n0.563159 0.738115 0.909029 P\n0.063159 0.761885 0.090971 P\n0.436841 0.261885 0.090971 P\n0.936841 0.238115 0.909029 P\n0.588000 0.340961 0.635477 O\n0.088000 0.159039 0.364523 O\n0.412000 0.659039 0.364523 O\n0.912000 0.840961 0.635477 O\n0.582710 0.380795 0.359134 O\n0.082710 0.119205 0.640866 O\n0.417290 0.619205 0.640866 O\n0.917290 0.880795 0.359134 O\n0.736891 0.157374 0.553208 O\n0.236891 0.342626 0.446792 O\n0.263109 0.842626 0.446792 O\n0.763109 0.657374 0.553208 O\n0.841628 0.403899 0.474102 O\n0.341628 0.096101 0.525898 O\n0.158372 0.596101 0.525898 O\n0.658372 0.903899 0.474102 O\n0.657574 0.888442 0.857605 O\n0.157574 0.611558 0.142395 O\n0.342426 0.111558 0.142395 O\n0.842426 0.388442 0.857605 O\n0.515112 0.689478 0.078009 O\n0.015112 0.810522 0.921991 O\n0.484888 0.310522 0.921991 O\n0.984888 0.189478 0.078009 O\n0.650858 0.611380 0.886451 O\n0.150858 0.888620 0.113549 O\n0.349142 0.388620 0.113549 O\n0.849142 0.111380 0.886451 O\n0.394661 0.770525 0.841364 O\n0.894661 0.729475 0.158636 O\n0.605339 0.229475 0.158636 O\n0.105339 0.270525 0.841364 O\n",
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{
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"structure_string": "Ca3 Sn1 F6\n1.0\n-3.452765 -5.725648 1.730899\n-3.254099 5.814945 -0.413837\n3.261246 3.487680 -7.416414\nCa Sn F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sn\n0.078891 0.548453 0.782059 F\n0.921109 0.451547 0.217941 F\n0.971829 0.994417 0.728876 F\n0.028171 0.005583 0.271124 F\n0.456850 0.338335 0.755821 F\n0.543150 0.661665 0.244179 F\n",
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{
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"structure_string": "Ta2 Al2 Fe8\n1.0\n2.389971 -4.139552 0.000000\n2.389971 4.139552 0.000000\n0.000000 0.000000 7.690778\nTa Al Fe\n2 2 8\ndirect\n0.666667 0.333333 0.923421 Ta\n0.333333 0.666667 0.076579 Ta\n0.333333 0.666667 0.444293 Al\n0.666667 0.333333 0.555707 Al\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.830536 0.169464 0.251601 Fe\n0.830536 0.661072 0.251601 Fe\n0.338928 0.169464 0.251601 Fe\n0.169464 0.830536 0.748399 Fe\n0.169464 0.338928 0.748399 Fe\n0.661072 0.830536 0.748399 Fe\n",
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"elements": [
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],
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"formula_reduced": "TaAlFe4",
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{
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"created_at": "2022-09-04T14:42:02.623193Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.133993 0.000000 0.000000\n-1.666551 5.667584 0.000000\n-1.734447 -0.535074 9.897859\nLi Mn Co O\n9 2 5 16\ndirect\n0.501167 0.125195 0.872228 Li\n0.504376 0.629152 0.872441 Li\n0.492194 0.381188 0.621630 Li\n0.497180 0.869564 0.623080 Li\n0.507806 0.618812 0.378370 Li\n0.502820 0.130436 0.376920 Li\n0.498833 0.874805 0.127772 Li\n0.495624 0.370848 0.127559 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Co\n0.996049 0.256690 0.743598 Co\n0.005577 0.746150 0.744594 Co\n0.003951 0.743310 0.256402 Co\n0.994423 0.253850 0.255406 Co\n0.224541 0.820010 0.940280 O\n0.221461 0.290682 0.935070 O\n0.231673 0.059362 0.677392 O\n0.234489 0.566673 0.697584 O\n0.226626 0.287032 0.436334 O\n0.220107 0.821311 0.430355 O\n0.230881 0.555390 0.180029 O\n0.219788 0.058407 0.178241 O\n0.769119 0.444610 0.819971 O\n0.780212 0.941593 0.821759 O\n0.773374 0.712968 0.563666 O\n0.779893 0.178689 0.569645 O\n0.768327 0.940638 0.322608 O\n0.765511 0.433327 0.302416 O\n0.775459 0.179990 0.059720 O\n0.778539 0.709318 0.064930 O\n",
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"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11111059615469959,
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:35:38.704000Z",
"spacegroup": 2
},
{
"id": "mp-1190079",
"created_at": "2022-09-04T14:42:02.672262Z",
"structure_string": "Tb4 Si8 Mo6\n1.0\n6.950402 0.000000 0.000000\n0.000000 6.768149 0.000000\n0.000000 2.238514 6.516166\nTb Si Mo\n4 8 6\ndirect\n0.331537 0.560682 0.809570 Tb\n0.831537 0.939318 0.190430 Tb\n0.668463 0.439318 0.190430 Tb\n0.168463 0.060682 0.809570 Tb\n0.544941 0.869554 0.909211 Si\n0.044941 0.630446 0.090789 Si\n0.455059 0.130446 0.090789 Si\n0.955059 0.369554 0.909211 Si\n0.132251 0.870601 0.494824 Si\n0.632251 0.629399 0.505176 Si\n0.867749 0.129399 0.505176 Si\n0.367749 0.370601 0.494824 Si\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.837216 0.750357 0.750715 Mo\n0.337216 0.749643 0.249285 Mo\n0.162784 0.249643 0.249285 Mo\n0.662784 0.250357 0.750715 Mo\n",
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"nelements": 3,
"elements": [
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"Mo"
],
"chemical_system": "Mo-Si-Tb",
"density": 7.779277151970358,
"density_atomic": 0.05872195830626163,
"volume": 306.5292868150248,
"volume_molar": 10.255347290347176,
"formula_full": "Tb4 Si8 Mo6",
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"formula_anonymous": "A2B3C4",
"energy": -138.39484353999998,
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"updated_at": "2021-11-28T01:35:33.303000Z",
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}
]
}