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{
"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",
"nsites": 184,
"nelements": 5,
"elements": [
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"Ca",
"Mg",
"P",
"O"
],
"chemical_system": "Ca-Li-Mg-O-P",
"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",
"created_at": "2022-09-04T14:44:03.994750Z",
"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",
"nsites": 32,
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"elements": [
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],
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"density": 3.2774293494031155,
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"formula_full": "V8 O4 F20",
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"energy": -228.09107877,
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"updated_at": "2021-11-28T01:36:22.202000Z",
"spacegroup": 1
},
{
"id": "mp-778751",
"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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"formula_full": "Mn12 O10 F14",
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"spacegroup": 7
},
{
"id": "mp-1201837",
"created_at": "2022-09-04T14:44:04.034501Z",
"structure_string": "Mo6 Cl8 O18\n1.0\n5.942860 -6.427142 0.000000\n5.942860 6.427142 0.000000\n-1.008030 0.000000 8.695379\nMo Cl O\n6 8 18\ndirect\n0.419844 0.419844 0.124141 Mo\n0.124141 0.419844 0.419844 Mo\n0.419844 0.124141 0.419844 Mo\n0.580156 0.580156 0.875859 Mo\n0.875859 0.580156 0.580156 Mo\n0.580156 0.875859 0.580156 Mo\n0.704818 0.704818 0.399336 Cl\n0.399336 0.704818 0.704818 Cl\n0.704818 0.399336 0.704818 Cl\n0.295182 0.295182 0.600664 Cl\n0.600664 0.295182 0.295182 Cl\n0.295182 0.600664 0.295182 Cl\n0.772739 0.772739 0.772739 Cl\n0.227261 0.227261 0.227261 Cl\n0.400401 0.400401 0.919390 O\n0.919390 0.400401 0.400401 O\n0.400401 0.919390 0.400401 O\n0.599599 0.599599 0.080610 O\n0.080610 0.599599 0.599599 O\n0.599599 0.080610 0.599599 O\n0.670827 0.086920 0.989809 O\n0.989809 0.670827 0.086920 O\n0.086920 0.989809 0.670827 O\n0.086920 0.670827 0.989809 O\n0.989809 0.086920 0.670827 O\n0.670827 0.989809 0.086920 O\n0.329173 0.913080 0.010191 O\n0.010191 0.329173 0.913080 O\n0.913080 0.010191 0.329173 O\n0.913080 0.329173 0.010191 O\n0.010191 0.913080 0.329173 O\n0.329173 0.010191 0.913080 O\n",
"nsites": 32,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-Mo-O",
"density": 2.867982313898861,
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"volume": 664.2505250640972,
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"formula_full": "Mo6 Cl8 O18",
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"energy": -181.28552568,
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"spacegroup": 166
},
{
"id": "mp-1028255",
"created_at": "2022-09-04T14:44:03.915989Z",
"structure_string": "Mg14 Al1 Sn1\n1.0\n6.325531 0.000000 0.000000\n-3.162765 5.478070 -0.000000\n0.000000 0.000000 10.368457\nMg Al Sn\n14 1 1\ndirect\n0.166829 0.833414 0.125000 Mg\n0.166456 0.833228 0.625000 Mg\n0.666586 0.333171 0.125000 Mg\n0.666772 0.333544 0.625000 Mg\n0.666586 0.833414 0.125000 Mg\n0.666772 0.833228 0.625000 Mg\n0.333234 0.166766 0.371785 Mg\n0.333234 0.166766 0.878215 Mg\n0.333234 0.666468 0.371785 Mg\n0.333234 0.666468 0.878215 Mg\n0.833532 0.166766 0.371785 Mg\n0.833532 0.166766 0.878215 Mg\n0.833333 0.666667 0.374228 Mg\n0.833333 0.666667 0.875772 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Sn\n",
"nsites": 16,
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],
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"volume": 359.2846780700361,
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"formula_full": "Mg14 Al1 Sn1",
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},
{
"id": "mp-1193269",
"created_at": "2022-09-04T14:44:03.946918Z",
"structure_string": "Li6 Si3 F18\n1.0\n4.175614 -7.232375 0.000000\n4.175614 7.232375 0.000000\n0.000000 0.000000 4.629675\nLi Si F\n6 3 18\ndirect\n0.295116 0.000000 0.500000 Li\n0.704884 0.704884 0.500000 Li\n0.000000 0.295116 0.500000 Li\n0.630588 0.000000 0.000000 Li\n0.369412 0.369412 0.000000 Li\n0.000000 0.630588 0.000000 Li\n0.000000 0.000000 0.000000 Si\n0.666667 0.333333 0.515476 Si\n0.333333 0.666667 0.484524 Si\n0.906839 0.804913 0.790336 F\n0.898074 0.093161 0.790336 F\n0.195087 0.101926 0.790336 F\n0.093161 0.898074 0.209664 F\n0.804913 0.906839 0.209664 F\n0.101926 0.195087 0.209664 F\n0.583550 0.444445 0.726393 F\n0.860895 0.416450 0.726393 F\n0.555555 0.139105 0.726393 F\n0.416450 0.860895 0.273607 F\n0.444445 0.583550 0.273607 F\n0.139105 0.555555 0.273607 F\n0.227678 0.756169 0.694669 F\n0.528491 0.772322 0.694669 F\n0.243831 0.471509 0.694669 F\n0.772322 0.528491 0.305331 F\n0.756169 0.227678 0.305331 F\n0.471509 0.243831 0.305331 F\n",
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"elements": [
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