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{
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},
{
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0.733165 Sb\n0.280223 0.968138 0.766835 Sb\n0.219777 0.968138 0.266835 Sb\n0.719777 0.031862 0.233165 Sb\n0.717285 0.269146 0.942150 Sb\n0.217285 0.730854 0.557850 Sb\n0.282715 0.730854 0.057850 Sb\n0.782715 0.269146 0.442150 Sb\n0.278593 0.232684 0.953120 Sb\n0.778593 0.767316 0.546880 Sb\n0.721407 0.767316 0.046880 Sb\n0.221408 0.232684 0.453120 Sb\n0.981196 0.754653 0.814319 Sb\n0.481196 0.245347 0.685681 Sb\n0.018804 0.245347 0.185681 Sb\n0.518804 0.754653 0.314319 Sb\n",
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"elements": [
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},
{
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"created_at": "2022-09-04T14:43:00.139892Z",
"structure_string": "La20 Ti20 O68\n1.0\n5.565879 0.000000 0.000000\n0.000000 7.889577 0.000000\n0.000000 3.940896 31.681523\nLa Ti O\n20 20 68\ndirect\n0.047430 0.356735 0.293909 La\n0.452570 0.356735 0.793909 La\n0.908756 0.143109 0.717243 La\n0.502010 0.702363 0.594093 La\n0.499099 0.252099 0.996244 La\n0.091244 0.856891 0.282757 La\n0.408756 0.856891 0.782757 La\n0.498756 0.206933 0.587149 La\n0.000901 0.252099 0.496244 La\n0.002010 0.297637 0.905907 La\n0.501244 0.793067 0.412851 La\n0.997990 0.702363 0.094093 La\n0.500901 0.747901 0.003756 La\n0.497990 0.297637 0.405907 La\n0.591244 0.143109 0.217243 La\n0.001244 0.206933 0.087149 La\n0.952570 0.643265 0.706091 La\n0.999099 0.747901 0.503756 La\n0.998756 0.793067 0.912851 La\n0.547430 0.643265 0.206091 La\n0.009336 0.545070 0.406897 Ti\n0.510289 0.952745 0.092503 Ti\n0.990664 0.454930 0.593103 Ti\n0.490664 0.545070 0.906897 Ti\n0.509336 0.454930 0.093103 Ti\n0.458273 0.409414 0.678040 Ti\n0.541727 0.590586 0.321960 Ti\n0.958273 0.590586 0.821960 Ti\n0.463214 0.914431 0.676682 Ti\n0.489711 0.047255 0.907497 Ti\n0.500000 0.500000 0.500000 Ti\n0.989711 0.952745 0.592503 Ti\n0.963214 0.085569 0.823318 Ti\n0.036786 0.914431 0.176682 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.536786 0.085569 0.323318 Ti\n0.000000 0.500000 0.000000 Ti\n0.041727 0.409414 0.178040 Ti\n0.010289 0.047255 0.407497 Ti\n0.200325 0.909668 0.712018 O\n0.942066 0.250259 0.999639 O\n0.283218 0.502897 0.449079 O\n0.808208 0.574382 0.880150 O\n0.452815 0.794258 0.910628 O\n0.294044 0.519206 0.862179 O\n0.691792 0.574382 0.380150 O\n0.216782 0.502897 0.949079 O\n0.047185 0.794258 0.410628 O\n0.804172 0.045045 0.879708 O\n0.542794 0.165694 0.669274 O\n0.071931 0.663343 0.172010 O\n0.314053 0.124029 0.278551 O\n0.571931 0.336657 0.327990 O\n0.057934 0.749741 0.000361 O\n0.799675 0.090332 0.287982 O\n0.957206 0.165694 0.169274 O\n0.287779 0.117030 0.863396 O\n0.438168 0.709839 0.080146 O\n0.695828 0.045045 0.379708 O\n0.195828 0.954955 0.120292 O\n0.308208 0.425618 0.619850 O\n0.283486 0.447820 0.035546 O\n0.281697 0.047825 0.449657 O\n0.042794 0.834306 0.830726 O\n0.212221 0.117030 0.363396 O\n0.700325 0.090332 0.787982 O\n0.299675 0.909668 0.212018 O\n0.557934 0.250259 0.499639 O\n0.428069 0.663343 0.672010 O\n0.938168 0.290161 0.419854 O\n0.217328 0.016839 0.535882 O\n0.787779 0.882970 0.636604 O\n0.825031 0.399388 0.225154 O\n0.218303 0.047825 0.949657 O\n0.783486 0.552180 0.464454 O\n0.952815 0.205742 0.589372 O\n0.782672 0.983161 0.464118 O\n0.705956 0.480794 0.137821 O\n0.205956 0.519206 0.362179 O\n0.815397 0.621651 0.292313 O\n0.718303 0.952175 0.550343 O\n0.717328 0.983161 0.964118 O\n0.716514 0.552180 0.964454 O\n0.547185 0.205742 0.089372 O\n0.174969 0.600612 0.774846 O\n0.684603 0.621651 0.792313 O\n0.282672 0.016839 0.035882 O\n0.184603 0.378349 0.707687 O\n0.928069 0.336657 0.827990 O\n0.685947 0.875971 0.721449 O\n0.191792 0.425618 0.119850 O\n0.814053 0.875971 0.221449 O\n0.457206 0.834306 0.330726 O\n0.716782 0.497103 0.550921 O\n0.304172 0.954955 0.620292 O\n0.315397 0.378349 0.207687 O\n0.185947 0.124029 0.778551 O\n0.794044 0.480794 0.637821 O\n0.781697 0.952175 0.050343 O\n0.325031 0.600612 0.274846 O\n0.061832 0.709839 0.580146 O\n0.712221 0.882970 0.136604 O\n0.674969 0.399388 0.725154 O\n0.216514 0.447820 0.535546 O\n0.442066 0.749741 0.500361 O\n0.561832 0.290161 0.919854 O\n0.783218 0.497103 0.050921 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "La-O-Ti",
"density": 5.757177509085094,
"density_atomic": 0.07763011414823502,
"volume": 1391.2126909123638,
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"formula_full": "La20 Ti20 O68",
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"updated_at": "2021-11-28T01:35:54.029000Z",
"spacegroup": 14
},
{
"id": "mp-686087",
"created_at": "2022-09-04T14:40:57.941809Z",
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Cl\n0.478425 0.105660 0.684650 Cl\n0.603421 0.976678 0.183946 Cl\n0.420923 0.315384 0.294137 Cl\n0.816645 0.921877 0.796332 Cl\n0.447650 0.198356 0.396651 Cl\n0.301942 0.050891 0.103325 Cl\n0.683971 0.707573 0.580733 Cl\n0.626423 0.105253 0.922221 Cl\n0.703543 0.578088 0.683268 Cl\n0.604431 0.515715 0.374941 Cl\n0.588301 0.229678 0.603169 Cl\n0.604181 0.588564 0.229035 Cl\n0.859828 0.984705 0.588219 Cl\n0.625931 0.396848 0.485158 Cl\n0.484949 0.358714 0.088610 Cl\n0.626600 0.730083 0.141090 Cl\n0.796277 0.479951 0.874115 Cl\n0.697954 0.249059 0.801364 Cl\n0.897901 0.698662 0.948990 Cl\n0.771618 0.874982 0.359756 Cl\n0.411634 0.140941 0.014889 Cl\n0.919159 0.792544 0.816045 Cl\n0.625528 0.020256 0.703623 Cl\n0.521383 0.127031 0.206046 Cl\n0.806634 0.613484 0.556730 Cl\n0.943123 0.886355 0.693036 Cl\n0.603178 0.126525 0.419424 Cl\n0.873113 0.791575 0.476695 Cl\n0.729404 0.140477 0.624834 Cl\n0.806773 0.693312 0.249978 Cl\n0.683759 0.476702 0.103088 Cl\n0.703588 0.625635 0.020001 Cl\n0.873663 0.358911 0.769911 Cl\n0.772047 0.396860 0.412077 Cl\n0.896280 0.270481 0.911398 Cl\n0.985420 0.589195 0.857436 Cl\n0.641147 0.229487 0.126211 Cl\n0.911717 0.896373 0.270810 Cl\n0.896334 0.126547 0.985179 Cl\n0.911796 0.515171 0.640664 Cl\n0.873166 0.581815 0.396279 Cl\n0.749876 0.193146 0.306576 Cl\n0.749825 0.056687 0.443170 Cl\n0.896406 0.313993 0.523432 Cl\n0.985067 0.896047 0.127853 Cl\n0.860074 0.375283 0.272064 Cl\n0.729817 0.088506 0.104167 Cl\n0.817214 0.395106 0.020963 Cl\n0.919440 0.626810 0.103337 Cl\n0.943169 0.556759 0.249914 Cl\n0.979720 0.184489 0.605482 Cl\n0.896480 0.081916 0.373220 Cl\n0.979942 0.295147 0.374334 Cl\n0.872957 0.014726 0.104117 Cl\n",
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"elements": [
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"Nb",
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],
"chemical_system": "Cl-Li-Nb",
"density": 3.1474695726778537,
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"formula_full": "Li9 Nb48 Cl120",
"formula_reduced": "Li3(Nb2Cl5)8",
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"energy": -1026.87184991,
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"updated_at": "2021-11-28T01:35:09Z",
"spacegroup": 1
},
{
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{
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"created_at": "2022-09-04T14:47:38.533994Z",
"structure_string": "Cu8 H96 N48 O48\n1.0\n7.587464 0.000000 0.000000\n0.000000 12.086998 0.000000\n0.000000 0.000000 25.884704\nCu H N O\n8 96 48 48\ndirect\n0.500000 0.515340 0.405626 Cu\n0.500000 0.484660 0.594374 Cu\n0.000000 0.015340 0.094374 Cu\n0.000000 0.984660 0.905626 Cu\n0.500000 0.586165 0.111043 Cu\n0.500000 0.413835 0.888957 Cu\n0.000000 0.086165 0.388957 Cu\n0.000000 0.913835 0.611043 Cu\n0.745096 0.536421 0.315314 H\n0.745096 0.463579 0.684686 H\n0.754904 0.036421 0.184686 H\n0.754904 0.963579 0.815314 H\n0.254904 0.463579 0.684686 H\n0.254904 0.536421 0.315314 H\n0.245096 0.963579 0.815314 H\n0.245096 0.036421 0.184686 H\n0.897813 0.282943 0.388055 H\n0.897813 0.717057 0.611945 H\n0.602187 0.782943 0.111945 H\n0.602187 0.217057 0.888055 H\n0.102187 0.717057 0.611945 H\n0.102187 0.282943 0.388055 H\n0.397813 0.217057 0.888055 H\n0.397813 0.782943 0.111945 H\n0.393758 0.284466 0.287524 H\n0.393758 0.715534 0.712476 H\n0.106242 0.784466 0.212476 H\n0.106242 0.215534 0.787524 H\n0.606242 0.715534 0.712476 H\n0.606242 0.284466 0.287524 H\n0.893758 0.215534 0.787524 H\n0.893758 0.784466 0.212476 H\n0.801673 0.532595 0.443310 H\n0.801673 0.467405 0.556690 H\n0.698327 0.032595 0.056690 H\n0.698327 0.967405 0.943310 H\n0.198327 0.467405 0.556690 H\n0.198327 0.532595 0.443310 H\n0.301673 0.967405 0.943310 H\n0.301673 0.032595 0.056690 H\n0.899611 0.766972 0.360604 H\n0.899611 0.233028 0.639396 H\n0.600389 0.266972 0.139396 H\n0.600389 0.733028 0.860604 H\n0.100389 0.233028 0.639396 H\n0.100389 0.766972 0.360604 H\n0.399611 0.733028 0.860604 H\n0.399611 0.266972 0.139396 H\n0.674338 0.630902 0.466475 H\n0.674338 0.369098 0.533525 H\n0.825662 0.130902 0.033525 H\n0.825662 0.869098 0.966475 H\n0.325662 0.369098 0.533525 H\n0.325662 0.630902 0.466475 H\n0.174338 0.869098 0.966475 H\n0.174338 0.130902 0.033525 H\n0.691221 0.541549 0.083607 H\n0.691221 0.458451 0.916393 H\n0.808779 0.041549 0.416393 H\n0.808779 0.958451 0.583607 H\n0.308779 0.458451 0.916393 H\n0.308779 0.541549 0.083607 H\n0.191221 0.958451 0.583607 H\n0.191221 0.041549 0.416393 H\n0.898444 0.430174 0.129601 H\n0.898444 0.569826 0.870399 H\n0.601556 0.930174 0.370399 H\n0.601556 0.069826 0.629601 H\n0.101556 0.569826 0.870399 H\n0.101556 0.430174 0.129601 H\n0.398444 0.069826 0.629601 H\n0.398444 0.930174 0.370399 H\n0.812779 0.806099 0.874819 H\n0.812779 0.193901 0.125181 H\n0.687221 0.306099 0.625181 H\n0.687221 0.693901 0.374819 H\n0.187221 0.193901 0.125181 H\n0.187221 0.806099 0.874819 H\n0.312779 0.693901 0.374819 H\n0.312779 0.306099 0.625181 H\n0.721533 0.568089 0.110875 H\n0.721533 0.431911 0.889125 H\n0.778467 0.068089 0.389125 H\n0.778467 0.931911 0.610875 H\n0.278467 0.431911 0.889125 H\n0.278467 0.568089 0.110875 H\n0.221533 0.931911 0.610875 H\n0.221533 0.068089 0.389125 H\n0.693386 0.741360 0.393283 H\n0.693386 0.258640 0.606717 H\n0.806614 0.241360 0.106717 H\n0.806614 0.758640 0.893283 H\n0.306614 0.258640 0.606717 H\n0.306614 0.741360 0.393283 H\n0.193386 0.758640 0.893283 H\n0.193386 0.241360 0.106717 H\n0.948797 0.605705 0.183571 H\n0.948797 0.394295 0.816429 H\n0.551203 0.105705 0.316429 H\n0.551203 0.894295 0.683571 H\n0.051203 0.394295 0.816429 H\n0.051203 0.605705 0.183571 H\n0.448797 0.894295 0.683571 H\n0.448797 0.105705 0.316429 H\n0.642899 0.510850 0.339664 N\n0.642899 0.489150 0.660336 N\n0.857101 0.010850 0.160336 N\n0.857101 0.989150 0.839664 N\n0.357101 0.489150 0.660336 N\n0.357101 0.510850 0.339664 N\n0.142899 0.989150 0.839664 N\n0.142899 0.010850 0.160336 N\n0.676298 0.548357 0.456336 N\n0.676298 0.451643 0.543664 N\n0.823702 0.048357 0.043664 N\n0.823702 0.951643 0.956336 N\n0.323702 0.451643 0.543664 N\n0.323702 0.548357 0.456336 N\n0.176298 0.951643 0.956336 N\n0.176298 0.048357 0.043664 N\n0.657747 0.059881 0.250356 N\n0.657747 0.940119 0.749644 N\n0.842253 0.559881 0.249644 N\n0.842253 0.440119 0.750356 N\n0.342253 0.940119 0.749644 N\n0.342253 0.059881 0.250356 N\n0.157747 0.440119 0.750356 N\n0.157747 0.559881 0.249644 N\n0.665239 0.449785 0.005237 N\n0.665239 0.550215 0.994763 N\n0.834761 0.949785 0.494763 N\n0.834761 0.050215 0.505237 N\n0.334761 0.550215 0.994763 N\n0.334761 0.449785 0.005237 N\n0.165239 0.050215 0.505237 N\n0.165239 0.949785 0.494763 N\n0.500000 0.770533 0.287158 N\n0.500000 0.229467 0.712842 N\n0.000000 0.270533 0.212842 N\n0.000000 0.729467 0.787158 N\n0.500000 0.233398 0.438177 N\n0.500000 0.766602 0.561823 N\n0.000000 0.733398 0.061823 N\n0.000000 0.266602 0.938177 N\n0.500000 0.303679 0.213348 N\n0.500000 0.696321 0.786652 N\n0.000000 0.803679 0.286652 N\n0.000000 0.196321 0.713348 N\n0.500000 0.827095 0.025238 N\n0.500000 0.172905 0.974762 N\n0.000000 0.327095 0.474762 N\n0.000000 0.672905 0.525238 N\n0.500000 0.531824 0.309193 O\n0.500000 0.468176 0.690807 O\n0.000000 0.031824 0.190807 O\n0.000000 0.968176 0.809193 O\n0.500000 0.881388 0.371272 O\n0.500000 0.118612 0.628728 O\n0.000000 0.381388 0.128728 O\n0.000000 0.618612 0.871272 O\n0.500000 0.829745 0.251570 O\n0.500000 0.170255 0.748430 O\n0.000000 0.329745 0.248430 O\n0.000000 0.670255 0.751570 O\n0.500000 0.337664 0.443245 O\n0.500000 0.662336 0.556755 O\n0.000000 0.837664 0.056755 O\n0.000000 0.162336 0.943245 O\n0.500000 0.191169 0.391962 O\n0.500000 0.808831 0.608038 O\n0.000000 0.691169 0.108038 O\n0.000000 0.308831 0.891962 O\n0.500000 0.171574 0.476833 O\n0.500000 0.828426 0.523167 O\n0.000000 0.671574 0.023167 O\n0.000000 0.328426 0.976833 O\n0.500000 0.278537 0.116348 O\n0.500000 0.721463 0.883652 O\n0.000000 0.778537 0.383652 O\n0.000000 0.221463 0.616348 O\n0.500000 0.053218 0.238034 O\n0.500000 0.946782 0.761966 O\n0.000000 0.553218 0.261966 O\n0.000000 0.446782 0.738034 O\n0.500000 0.315498 0.271063 O\n0.500000 0.684502 0.728937 O\n0.000000 0.815498 0.228937 O\n0.000000 0.184502 0.771063 O\n0.500000 0.750061 0.129326 O\n0.500000 0.249939 0.870674 O\n0.000000 0.250061 0.370674 O\n0.000000 0.749939 0.629326 O\n0.500000 0.609984 0.989319 O\n0.500000 0.390016 0.010681 O\n0.000000 0.109984 0.510681 O\n0.000000 0.890016 0.489319 O\n0.500000 0.922790 0.035554 O\n0.500000 0.077210 0.964446 O\n0.000000 0.422790 0.464446 O\n0.000000 0.577210 0.535554 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Cu",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O",
"density": 1.430783569560887,
"density_atomic": 0.08425034711615012,
"volume": 2373.8774598076593,
"volume_molar": 7.147912104976483,
"formula_full": "Cu8 H96 N48 O48",
"formula_reduced": "CuH12(NO)6",
"formula_anonymous": "AB6C6D12",
"energy": -1005.04159261,
"energy_per_atom": -5.02520796305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -954.73759261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6117004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.321000Z",
"spacegroup": 58
}
]
}