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{
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"results": [
{
"id": "mp-1220891",
"created_at": "2022-09-04T14:44:03.889067Z",
"structure_string": "Rb16 Sn32 S72\n1.0\n0.000000 -12.017471 0.000000\n-12.040596 0.000000 0.000000\n0.000000 0.000000 -27.113308\nRb Sn S\n16 32 72\ndirect\n0.306691 0.478545 0.483414 Rb\n0.693309 0.021455 0.983414 Rb\n0.193309 0.978545 0.516586 Rb\n0.806691 0.521455 0.016586 Rb\n0.691893 0.423285 0.719360 Rb\n0.308107 0.076715 0.219360 Rb\n0.808107 0.923285 0.280640 Rb\n0.191893 0.576715 0.780640 Rb\n0.802368 0.551630 0.538577 Rb\n0.197632 0.948370 0.038577 Rb\n0.697632 0.051630 0.461423 Rb\n0.302368 0.448370 0.961423 Rb\n0.716946 0.950717 0.764265 Rb\n0.283054 0.549283 0.264265 Rb\n0.783054 0.450717 0.235735 Rb\n0.216946 0.049283 0.735735 Rb\n0.540192 0.182877 0.610500 Sn\n0.459808 0.317123 0.110500 Sn\n0.959808 0.682877 0.389500 Sn\n0.040192 0.817123 0.889500 Sn\n0.841790 0.203547 0.608411 Sn\n0.158210 0.296453 0.108411 Sn\n0.658210 0.703547 0.391589 Sn\n0.341790 0.796453 0.891589 Sn\n0.521038 0.868241 0.585514 Sn\n0.478962 0.631759 0.085514 Sn\n0.978962 0.368241 0.414486 Sn\n0.021038 0.131759 0.914486 Sn\n0.335801 0.686565 0.638041 Sn\n0.664199 0.813435 0.138041 Sn\n0.164199 0.186565 0.361959 Sn\n0.835801 0.313435 0.861959 Sn\n0.035505 0.393586 0.655207 Sn\n0.964495 0.106414 0.155207 Sn\n0.464495 0.893586 0.344793 Sn\n0.535505 0.606414 0.844793 Sn\n0.038562 0.704694 0.639187 Sn\n0.961438 0.795306 0.139187 Sn\n0.461438 0.204694 0.360813 Sn\n0.538562 0.295306 0.860813 Sn\n0.357185 0.369539 0.663031 Sn\n0.642815 0.130461 0.163031 Sn\n0.142815 0.869539 0.336969 Sn\n0.857185 0.630461 0.836969 Sn\n0.844097 0.897609 0.592657 Sn\n0.155903 0.602391 0.092657 Sn\n0.655903 0.397609 0.407343 Sn\n0.344097 0.102391 0.907343 Sn\n0.919677 0.061934 0.551683 S\n0.080323 0.438066 0.051683 S\n0.580323 0.561934 0.448317 S\n0.419677 0.938066 0.948317 S\n0.376936 0.311921 0.579256 S\n0.623064 0.188079 0.079256 S\n0.123064 0.811921 0.420744 S\n0.876936 0.688079 0.920744 S\n0.942359 0.559294 0.687360 S\n0.057641 0.940706 0.187360 S\n0.557641 0.059294 0.312640 S\n0.442359 0.440706 0.812640 S\n0.188026 0.329657 0.709129 S\n0.811974 0.170343 0.209129 S\n0.311974 0.829657 0.290871 S\n0.688026 0.670343 0.790871 S\n0.436392 0.546813 0.687940 S\n0.563608 0.953187 0.187940 S\n0.063608 0.046813 0.312060 S\n0.936392 0.453187 0.812060 S\n0.893502 0.845165 0.675309 S\n0.106498 0.654835 0.175309 S\n0.606498 0.345165 0.324691 S\n0.393502 0.154835 0.824691 S\n0.988254 0.341719 0.572027 S\n0.011746 0.158281 0.072027 S\n0.511746 0.841719 0.427973 S\n0.488254 0.658281 0.927973 S\n0.487532 0.828267 0.670374 S\n0.512468 0.671733 0.170374 S\n0.012468 0.328267 0.329626 S\n0.987532 0.171733 0.829626 S\n0.692124 0.813954 0.544204 S\n0.307876 0.686046 0.044204 S\n0.807876 0.313954 0.455796 S\n0.192124 0.186046 0.955796 S\n0.180296 0.555531 0.605579 S\n0.819704 0.944469 0.105579 S\n0.319704 0.055531 0.394421 S\n0.680296 0.444469 0.894421 S\n0.482099 0.224633 0.696533 S\n0.517901 0.275367 0.196533 S\n0.017901 0.724633 0.303467 S\n0.982099 0.775367 0.803467 S\n0.380544 0.739419 0.551913 S\n0.619456 0.760581 0.051913 S\n0.119456 0.239419 0.448087 S\n0.880544 0.260581 0.948087 S\n0.907701 0.247585 0.691555 S\n0.092299 0.252415 0.191555 S\n0.592299 0.747585 0.308445 S\n0.407701 0.752415 0.808445 S\n0.193550 0.792387 0.683820 S\n0.806450 0.707613 0.183820 S\n0.306450 0.292387 0.316180 S\n0.693550 0.207613 0.816180 S\n0.699552 0.054445 0.642136 S\n0.300448 0.445555 0.142136 S\n0.800448 0.554445 0.357864 S\n0.199552 0.945555 0.857864 S\n0.680947 0.312012 0.578455 S\n0.319053 0.187988 0.078455 S\n0.819053 0.812012 0.421545 S\n0.180947 0.687988 0.921545 S\n0.461834 0.046101 0.551780 S\n0.538166 0.453899 0.051780 S\n0.038166 0.546101 0.448220 S\n0.961834 0.953899 0.948220 S\n0.987884 0.765985 0.555994 S\n0.012116 0.734015 0.055994 S\n0.512116 0.265985 0.444006 S\n0.487884 0.234015 0.944006 S\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"S"
],
"chemical_system": "Rb-S-Sn",
"density": 3.1638073183248956,
"density_atomic": 0.030587055492903262,
"volume": 3923.2282436549713,
"volume_molar": 19.68852726408151,
"formula_full": "Rb16 Sn32 S72",
"formula_reduced": "Rb2Sn4S9",
"formula_anonymous": "A2B4C9",
"energy": -550.73123296,
"energy_per_atom": -4.5894269413333335,
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"band_gap": 1.6863,
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"is_magnetic": false,
"total_magnetization": 5.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.550000Z",
"spacegroup": 19
},
{
"id": "mp-686484",
"created_at": "2022-09-04T14:44:03.948359Z",
"structure_string": "Li4 Ca36 Mg4 P28 O112\n1.0\n10.418717 0.000000 0.000000\n-5.209249 12.824830 0.000000\n-0.000042 -4.231887 17.542243\nLi Ca Mg P O\n4 36 4 28 112\ndirect\n0.763921 0.533358 0.923600 Li\n0.222588 0.443489 0.405098 Li\n0.965845 0.939402 0.656661 Li\n0.467806 0.939616 0.154467 Li\n0.306950 0.207098 0.964954 Ca\n0.607823 0.208431 0.672848 Ca\n0.314680 0.029822 0.767674 Ca\n0.891083 0.201378 0.967805 Ca\n0.508907 0.034928 0.973108 Ca\n0.723957 0.029915 0.775244 Ca\n0.155762 0.709181 0.712587 Ca\n0.345874 0.708676 0.920029 Ca\n0.564260 0.708563 0.717375 Ca\n0.804725 0.208757 0.462817 Ca\n0.112385 0.208639 0.171520 Ca\n0.934951 0.311062 0.785508 Ca\n0.167489 0.312729 0.575286 Ca\n0.819944 0.029228 0.263745 Ca\n0.365996 0.312861 0.795627 Ca\n0.390634 0.203944 0.470812 Ca\n0.001104 0.027638 0.474661 Ca\n0.219378 0.026014 0.276800 Ca\n0.626834 0.811395 0.529629 Ca\n0.653352 0.709483 0.213762 Ca\n0.845617 0.706569 0.418407 Ca\n0.063513 0.705702 0.217200 Ca\n0.896364 0.813060 0.824422 Ca\n0.199958 0.814812 0.549260 Ca\n0.560087 0.526644 0.524518 Ca\n0.956719 0.527464 0.516369 Ca\n0.430501 0.311465 0.283553 Ca\n0.773073 0.530473 0.723313 Ca\n0.666617 0.310426 0.075784 Ca\n0.861495 0.309411 0.299269 Ca\n0.127035 0.809717 0.031498 Ca\n0.386868 0.808078 0.325176 Ca\n0.698008 0.814599 0.050517 Ca\n0.055930 0.526924 0.023268 Ca\n0.455098 0.527497 0.016120 Ca\n0.276995 0.527286 0.224252 Ca\n0.001069 0.000978 0.002675 Mg\n0.503814 0.002206 0.498795 Mg\n0.253093 0.498795 0.751210 Mg\n0.753940 0.502703 0.251345 Mg\n0.602214 0.206208 0.865026 P\n0.199520 0.910834 0.890490 P\n0.478954 0.912993 0.655880 P\n0.690750 0.911735 0.911164 P\n0.026902 0.598851 0.845111 P\n0.318823 0.595536 0.586311 P\n0.961205 0.410736 0.640398 P\n0.552429 0.597782 0.865300 P\n0.188230 0.412098 0.909672 P\n0.474577 0.408341 0.660618 P\n0.101103 0.203936 0.364747 P\n0.828105 0.101673 0.595695 P\n0.698630 0.910353 0.388871 P\n0.979752 0.913010 0.156431 P\n0.032392 0.098446 0.839974 P\n0.289869 0.101045 0.617463 P\n0.188574 0.914232 0.411042 P\n0.525466 0.602187 0.347688 P\n0.822414 0.600356 0.090832 P\n0.852669 0.705712 0.620420 P\n0.456051 0.406851 0.137873 P\n0.056653 0.600907 0.364333 P\n0.685279 0.409365 0.409799 P\n0.969494 0.411594 0.159545 P\n0.326324 0.099375 0.094482 P\n0.527897 0.100165 0.336751 P\n0.789080 0.096081 0.116654 P\n0.350907 0.701237 0.116200 P\n0.481592 0.243337 0.873967 O\n0.692832 0.243988 0.805685 O\n0.691865 0.244624 0.944141 O\n0.297235 0.031017 0.904281 O\n0.539685 0.077381 0.844642 O\n0.526842 0.032346 0.692117 O\n0.153120 0.875178 0.803723 O\n0.072408 0.892187 0.936113 O\n0.451187 0.892097 0.568638 O\n0.723781 0.031981 0.914915 O\n0.333368 0.854113 0.688245 O\n0.588737 0.873659 0.675093 O\n0.291502 0.854506 0.914733 O\n0.968618 0.667046 0.803556 O\n0.563388 0.877632 0.959259 O\n0.649897 0.847189 0.822513 O\n0.218886 0.647273 0.562665 O\n0.809626 0.888986 0.939384 O\n0.474894 0.668667 0.585792 O\n0.055473 0.647310 0.933649 O\n0.986694 0.534019 0.654704 O\n0.163952 0.601433 0.808569 O\n0.302055 0.599946 0.676923 O\n0.902224 0.483246 0.829606 O\n0.287854 0.488141 0.537087 O\n0.437646 0.601451 0.816989 O\n0.556076 0.673302 0.946055 O\n0.969702 0.371282 0.552250 O\n0.810425 0.352017 0.667044 O\n0.693792 0.641157 0.830543 O\n0.259327 0.534356 0.942468 O\n0.549165 0.531831 0.664765 O\n0.072880 0.392037 0.684010 O\n0.986414 0.247033 0.373957 O\n0.036534 0.374143 0.928342 O\n0.188242 0.388155 0.816228 O\n0.194333 0.248664 0.304282 O\n0.328097 0.389397 0.694731 O\n0.531733 0.486187 0.879023 O\n0.449799 0.349404 0.574644 O\n0.187403 0.242955 0.446175 O\n0.694211 0.100932 0.562260 O\n0.947473 0.164612 0.555048 O\n0.565623 0.373434 0.708465 O\n0.263319 0.348637 0.936555 O\n0.833924 0.141267 0.684917 O\n0.800529 0.034296 0.406930 O\n0.043681 0.082354 0.349240 O\n0.028506 0.031402 0.194021 O\n0.940946 0.168382 0.835049 O\n0.203704 0.147427 0.577800 O\n0.653640 0.873698 0.299898 O\n0.573985 0.892986 0.435683 O\n0.957037 0.890771 0.067253 O\n0.833330 0.981220 0.579650 O\n0.356942 0.165983 0.693504 O\n0.177567 0.143258 0.814785 O\n0.224992 0.027888 0.414917 O\n0.831763 0.848540 0.184498 O\n0.048029 0.101417 0.922524 O\n0.410709 0.097192 0.564768 O\n0.095647 0.876555 0.175785 O\n0.783728 0.849799 0.414827 O\n0.949104 0.988286 0.786186 O\n0.193788 0.983681 0.624179 O\n0.467067 0.665376 0.304128 O\n0.065970 0.876700 0.456785 O\n0.152749 0.849558 0.326029 O\n0.721744 0.646237 0.059439 O\n0.312466 0.890765 0.444673 O\n0.976066 0.666594 0.084767 O\n0.555475 0.645562 0.435357 O\n0.794716 0.744516 0.555685 O\n0.483373 0.532756 0.158424 O\n0.662240 0.603275 0.308663 O\n0.810098 0.604263 0.175871 O\n0.809634 0.745170 0.696292 O\n0.014319 0.742966 0.621154 O\n0.403936 0.483505 0.327560 O\n0.788143 0.483235 0.035922 O\n0.940839 0.602873 0.316081 O\n0.059857 0.671720 0.446225 O\n0.463974 0.372218 0.054403 O\n0.307743 0.349670 0.164736 O\n0.191264 0.640613 0.324068 O\n0.755015 0.534139 0.445384 O\n0.788446 0.577723 0.594690 O\n0.058055 0.534813 0.166293 O\n0.564559 0.391019 0.183530 O\n0.533484 0.373081 0.429274 O\n0.683051 0.386676 0.320019 O\n0.834092 0.390080 0.193258 O\n0.039021 0.488512 0.376425 O\n0.947044 0.350393 0.071286 O\n0.194854 0.103947 0.060998 O\n0.449829 0.168859 0.057839 O\n0.064439 0.372693 0.209177 O\n0.768420 0.351512 0.439656 O\n0.339535 0.143692 0.184974 O\n0.442735 0.169436 0.331071 O\n0.698736 0.145311 0.074301 O\n0.328923 0.983953 0.077986 O\n0.863125 0.171749 0.195604 O\n0.680530 0.145099 0.309898 O\n0.542067 0.100991 0.426726 O\n0.912448 0.101699 0.067507 O\n0.450127 0.983029 0.285679 O\n0.694102 0.983230 0.127511 O\n0.297658 0.748420 0.056887 O\n0.306418 0.748171 0.198707 O\n0.517458 0.745677 0.120405 O\n0.292069 0.578959 0.094657 O\n",
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"elements": [
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],
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"density": 2.9945347040132932,
"density_atomic": 0.0784994911762178,
"volume": 2343.964237767501,
"volume_molar": 7.671566617522826,
"formula_full": "Li4 Ca36 Mg4 P28 O112",
"formula_reduced": "LiCa9Mg(PO4)7",
"formula_anonymous": "ABC7D9E28",
"energy": -1388.71649575,
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"updated_at": "2021-11-28T01:36:20.501000Z",
"spacegroup": 1
},
{
"id": "mp-851257",
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"structure_string": "V8 O4 F20\n1.0\n5.266093 0.000000 0.000000\n2.626142 4.757012 0.000000\n2.566261 0.985959 17.221717\nV O F\n8 4 20\ndirect\n0.600880 0.649912 0.119884 V\n0.131256 0.107649 0.623888 V\n0.234106 0.286030 0.253546 V\n0.746467 0.726727 0.756678 V\n0.872047 0.877331 0.373525 V\n0.391036 0.373883 0.873710 V\n0.012933 0.001060 0.002298 V\n0.491760 0.518730 0.504247 V\n0.392433 0.790173 0.559890 O\n0.382103 0.795067 0.047766 O\n0.134374 0.560077 0.307022 O\n0.601753 0.579486 0.828297 O\n0.831756 0.845878 0.090034 F\n0.911456 0.329548 0.061230 F\n0.346550 0.943243 0.192371 F\n0.629439 0.054198 0.287248 F\n0.352845 0.312835 0.583887 F\n0.145768 0.527066 0.785845 F\n0.416653 0.411228 0.162218 F\n0.907088 0.908078 0.669146 F\n0.111104 0.698017 0.460156 F\n0.847564 0.440769 0.683391 F\n0.089602 0.084005 0.336150 F\n0.887606 0.284886 0.536369 F\n0.626108 0.214926 0.962723 F\n0.651789 0.671178 0.411983 F\n0.860908 0.458418 0.206645 F\n0.372380 0.958803 0.711105 F\n0.679223 0.044723 0.815161 F\n0.102793 0.688892 0.937924 F\n0.591858 0.201849 0.437964 F\n0.178853 0.160805 0.913340 F\n",
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},
{
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"created_at": "2022-09-04T14:44:04.030933Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.706238 0.000000 0.049886\n0.000000 5.734178 0.000000\n0.159108 0.000000 15.593909\nMn O F\n12 10 14\ndirect\n0.056349 0.160110 0.413691 Mn\n0.992478 0.842901 0.245233 Mn\n0.022673 0.137768 0.078916 Mn\n0.992478 0.157099 0.745233 Mn\n0.022673 0.862232 0.578916 Mn\n0.056349 0.839890 0.913691 Mn\n0.492464 0.334262 0.588203 Mn\n0.485973 0.347358 0.924743 Mn\n0.495081 0.348563 0.251058 Mn\n0.492464 0.665738 0.088203 Mn\n0.485973 0.652642 0.424743 Mn\n0.495081 0.651437 0.751058 Mn\n0.225570 0.109224 0.301921 O\n0.213320 0.110749 0.636612 O\n0.232716 0.109032 0.972247 O\n0.213320 0.889251 0.136612 O\n0.232716 0.890968 0.472247 O\n0.225570 0.890776 0.801921 O\n0.296381 0.390801 0.479952 O\n0.296381 0.609199 0.979952 O\n0.702006 0.623151 0.195521 O\n0.702006 0.376849 0.695521 O\n0.252641 0.389153 0.143056 F\n0.248888 0.599898 0.311899 F\n0.252641 0.610847 0.643056 F\n0.248888 0.400102 0.811899 F\n0.750712 0.376880 0.034268 F\n0.745004 0.389522 0.363651 F\n0.750712 0.623120 0.534268 F\n0.745004 0.610478 0.863651 F\n0.755668 0.123464 0.183224 F\n0.775587 0.129938 0.516718 F\n0.756487 0.877052 0.359089 F\n0.775587 0.870062 0.016718 F\n0.756487 0.122948 0.859089 F\n0.755668 0.876536 0.683224 F\n",
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"density": 4.2826943764122865,
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"formula_full": "Mn12 O10 F14",
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