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{
"id": "mp-569894",
"created_at": "2022-09-04T14:39:27.184930Z",
"structure_string": "La4 B4 Cl5\n1.0\n2.143606 8.399342 0.000000\n-2.143606 8.399342 0.000000\n0.000000 4.775389 8.068874\nLa B Cl\n4 4 5\ndirect\n0.160062 0.160062 0.763273 La\n0.560448 0.560448 0.202351 La\n0.439552 0.439552 0.797649 La\n0.839938 0.839938 0.236727 La\n0.023977 0.023977 0.076821 B\n0.685367 0.314633 0.000000 B\n0.976023 0.976023 0.923179 B\n0.314633 0.685367 0.000000 B\n0.247411 0.247411 0.151674 Cl\n0.000000 0.000000 0.500000 Cl\n0.351193 0.351193 0.443340 Cl\n0.648807 0.648807 0.556660 Cl\n0.752589 0.752589 0.848326 Cl\n",
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{
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"structure_string": "Li4 Ti4 V6 O20\n1.0\n-1.061766 5.031201 -0.344723\n-6.382933 -3.181875 7.338841\n3.003796 1.587403 7.439140\nLi Ti V O\n4 4 6 20\ndirect\n0.643477 0.089917 0.307210 Li\n0.134150 0.590713 0.806495 Li\n0.356540 0.910092 0.692799 Li\n0.865821 0.409293 0.193485 Li\n0.289754 0.283966 0.403411 Ti\n0.793674 0.774336 0.909106 Ti\n0.710250 0.716031 0.596587 Ti\n0.206343 0.225696 0.090880 Ti\n0.000010 0.500027 0.499899 V\n0.060300 0.101769 0.787233 V\n0.939736 0.898258 0.212789 V\n0.499738 0.999757 0.000141 V\n0.565720 0.601351 0.292151 V\n0.434281 0.398688 0.707819 V\n0.616070 0.401546 0.461971 O\n0.123392 0.909786 0.950810 O\n0.383926 0.598477 0.538007 O\n0.876614 0.090191 0.049205 O\n0.996821 0.224585 0.286872 O\n0.502826 0.730859 0.784083 O\n0.003187 0.775434 0.713136 O\n0.497183 0.269154 0.215930 O\n0.089634 0.305978 0.631745 O\n0.611660 0.814749 0.120212 O\n0.910412 0.694055 0.368225 O\n0.388365 0.185236 0.879816 O\n0.277563 0.996084 0.215183 O\n0.793730 0.517013 0.703088 O\n0.722464 0.003907 0.784863 O\n0.206313 0.483016 0.296869 O\n0.264005 0.102706 0.589179 O\n0.775011 0.600146 0.079001 O\n0.736045 0.897297 0.410821 O\n0.224987 0.399886 0.920981 O\n",
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"formula_full": "Li4 Ti4 V6 O20",
"formula_reduced": "Li2Ti2V3O10",
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{
"id": "mp-1038423",
"created_at": "2022-09-04T14:39:27.194796Z",
"structure_string": "Mg30 B1 C1 O32\n1.0\n8.496336 0.000000 0.000000\n0.000000 8.496336 0.000000\n0.000000 0.000000 8.495422\nMg B C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250219 0.250219 0.000000 Mg\n0.749781 0.250219 0.000000 Mg\n0.250219 0.749781 0.000000 Mg\n0.749781 0.749781 0.000000 Mg\n0.250043 0.250043 0.500000 Mg\n0.749957 0.250043 0.500000 Mg\n0.250043 0.749957 0.500000 Mg\n0.749957 0.749957 0.500000 Mg\n0.248680 0.000000 0.248629 Mg\n0.751320 0.000000 0.248629 Mg\n0.251560 0.500000 0.248456 Mg\n0.748440 0.500000 0.248456 Mg\n0.248680 0.000000 0.751371 Mg\n0.751320 0.000000 0.751371 Mg\n0.251560 0.500000 0.751544 Mg\n0.748440 0.500000 0.751544 Mg\n0.000000 0.248680 0.248629 Mg\n0.500000 0.251560 0.248456 Mg\n0.000000 0.751320 0.248629 Mg\n0.500000 0.748440 0.248456 Mg\n0.000000 0.248680 0.751371 Mg\n0.500000 0.251560 0.751544 Mg\n0.000000 0.751320 0.751371 Mg\n0.500000 0.748440 0.751544 Mg\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.248151 O\n0.500000 0.000000 0.249289 O\n0.000000 0.500000 0.249289 O\n0.500000 0.500000 0.251715 O\n0.000000 0.000000 0.751849 O\n0.500000 0.000000 0.750711 O\n0.000000 0.500000 0.750711 O\n0.500000 0.500000 0.748285 O\n0.250022 0.250022 0.249806 O\n0.749978 0.250022 0.249806 O\n0.250022 0.749978 0.249806 O\n0.749978 0.749978 0.249806 O\n0.250022 0.250022 0.750194 O\n0.749978 0.250022 0.750194 O\n0.250022 0.749978 0.750194 O\n0.749978 0.749978 0.750194 O\n0.248403 0.000000 0.000000 O\n0.751597 0.000000 0.000000 O\n0.247784 0.500000 0.000000 O\n0.752216 0.500000 0.000000 O\n0.249592 0.000000 0.500000 O\n0.750408 0.000000 0.500000 O\n0.250325 0.500000 0.500000 O\n0.749675 0.500000 0.500000 O\n0.000000 0.248403 0.000000 O\n0.500000 0.247784 0.000000 O\n0.000000 0.751597 0.000000 O\n0.500000 0.752216 0.000000 O\n0.000000 0.249592 0.500000 O\n0.500000 0.250325 0.500000 O\n0.000000 0.750408 0.500000 O\n0.500000 0.749675 0.500000 O\n",
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"density": 3.4224060592208705,
"density_atomic": 0.1043594206389999,
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"formula_full": "Mg30 B1 C1 O32",
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"spacegroup": 123
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{
"id": "mp-625576",
"created_at": "2022-09-04T14:39:27.201578Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.772664 0.000000 0.000000\n1.664544 6.540462 0.000000\n1.601318 2.996031 6.848351\nMo H O\n2 4 8\ndirect\n0.269610 0.155714 0.794752 Mo\n0.740362 0.832813 0.201754 Mo\n0.504417 0.214595 0.323650 H\n0.507818 0.775172 0.671809 H\n0.274522 0.683778 0.878009 H\n0.762268 0.297295 0.124424 H\n0.344857 0.253701 0.542028 O\n0.662548 0.736225 0.454303 O\n0.234880 0.921908 0.125470 O\n0.774759 0.066333 0.871580 O\n0.132961 0.396442 0.837478 O\n0.879149 0.590627 0.161567 O\n0.420977 0.799515 0.793730 O\n0.596405 0.190340 0.201998 O\n",
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"density": 3.1829279777105235,
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"volume": 168.98282486760056,
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"formula_full": "Mo2 H4 O8",
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{
"id": "mp-759353",
"created_at": "2022-09-04T14:39:27.202626Z",
"structure_string": "Li4 Co20 O32\n1.0\n8.113809 0.000000 0.000000\n0.000000 8.113809 0.000000\n0.000000 0.000000 8.113809\nLi Co O\n4 20 32\ndirect\n0.125000 0.875000 0.375000 Li\n0.375000 0.125000 0.875000 Li\n0.625000 0.625000 0.625000 Li\n0.875000 0.375000 0.125000 Li\n0.000088 0.000088 0.000088 Co\n0.999912 0.500088 0.499912 Co\n0.125366 0.124634 0.625000 Co\n0.124634 0.625000 0.125366 Co\n0.125000 0.374634 0.875366 Co\n0.249912 0.249912 0.249912 Co\n0.250088 0.750088 0.749912 Co\n0.375366 0.375000 0.625366 Co\n0.375000 0.625366 0.375366 Co\n0.374634 0.875366 0.125000 Co\n0.499912 0.999912 0.500088 Co\n0.500088 0.499912 0.999912 Co\n0.625000 0.125366 0.124634 Co\n0.625366 0.375366 0.375000 Co\n0.624634 0.875000 0.874634 Co\n0.749912 0.250088 0.750088 Co\n0.750088 0.749912 0.250088 Co\n0.875366 0.125000 0.374634 Co\n0.874634 0.624634 0.875000 Co\n0.875000 0.874634 0.624634 Co\n0.128605 0.390995 0.106764 O\n0.138013 0.361987 0.638013 O\n0.143236 0.859005 0.121395 O\n0.106764 0.128605 0.390995 O\n0.109005 0.893236 0.628605 O\n0.121395 0.143236 0.859005 O\n0.140995 0.621395 0.356764 O\n0.111987 0.611987 0.888013 O\n0.390995 0.106764 0.128605 O\n0.388013 0.388013 0.388013 O\n0.356764 0.140995 0.621395 O\n0.359005 0.378605 0.856764 O\n0.361987 0.638013 0.138013 O\n0.378605 0.856764 0.359005 O\n0.371395 0.609005 0.606764 O\n0.393236 0.871395 0.890995 O\n0.638013 0.138013 0.361987 O\n0.621395 0.356764 0.140995 O\n0.606764 0.371395 0.609005 O\n0.609005 0.606764 0.371395 O\n0.628605 0.109005 0.893236 O\n0.643236 0.640995 0.878605 O\n0.611987 0.888013 0.111987 O\n0.640995 0.878605 0.643236 O\n0.859005 0.121395 0.143236 O\n0.888013 0.111987 0.611987 O\n0.856764 0.359005 0.378605 O\n0.893236 0.628605 0.109005 O\n0.878605 0.643236 0.640995 O\n0.890995 0.393236 0.871395 O\n0.871395 0.890995 0.393236 O\n0.861987 0.861987 0.861987 O\n",
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"formula_full": "Li4 Co20 O32",
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{
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"structure_string": "K6 Se2 O8 F2\n1.0\n-3.738638 3.738638 5.823929\n3.738638 -3.738638 5.823929\n3.738638 3.738638 -5.823929\nK Se O F\n6 2 8 2\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.809407 0.309407 0.118814 K\n0.309407 0.190593 0.500000 K\n0.690593 0.809407 0.500000 K\n0.190593 0.690593 0.881186 K\n0.250000 0.750000 0.500000 Se\n0.750000 0.250000 0.500000 Se\n0.537056 0.037056 0.244957 O\n0.207901 0.707901 0.244957 O\n0.462944 0.962944 0.755043 O\n0.962944 0.207901 0.500000 O\n0.707901 0.462944 0.500000 O\n0.037056 0.792099 0.500000 O\n0.292099 0.537056 0.500000 O\n0.792099 0.292099 0.755043 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "K6 Se2 O8 F2",
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{
"id": "mp-1639032",
"created_at": "2022-09-04T14:39:27.213513Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-2.374135 5.493101 0.771880\n-5.347306 -0.031906 6.870392\n5.080275 0.206357 8.417543\nLi Mn O\n14 10 24\ndirect\n0.833343 0.333325 0.333351 Li\n0.833356 0.833317 0.833308 Li\n0.088179 0.836413 0.331248 Li\n0.072767 0.332912 0.842691 Li\n0.578476 0.830262 0.335413 Li\n0.593932 0.333764 0.823938 Li\n0.758260 0.001490 0.504859 Li\n0.766439 0.509451 0.990570 Li\n0.900254 0.157208 0.676096 Li\n0.908401 0.665140 0.161811 Li\n0.433046 0.156975 0.667787 Li\n0.427330 0.655510 0.163716 Li\n0.239337 0.011174 0.502960 Li\n0.233570 0.509685 0.998890 Li\n0.333309 0.833320 0.833341 Mn\n0.333289 0.333272 0.333339 Mn\n0.999531 0.999928 0.996495 Mn\n0.003673 0.500734 0.496147 Mn\n0.662979 0.166054 0.170478 Mn\n0.667056 0.666688 0.670200 Mn\n0.507138 0.996571 0.996570 Mn\n0.509572 0.500355 0.495546 Mn\n0.157219 0.166346 0.171172 Mn\n0.159603 0.670157 0.669940 Mn\n0.266706 0.935607 0.163041 O\n0.300908 0.440364 0.641766 O\n0.399990 0.731000 0.503629 O\n0.365777 0.226318 0.024902 O\n0.963326 0.095647 0.310105 O\n0.944879 0.582865 0.823226 O\n0.721855 0.083768 0.843496 O\n0.703350 0.571036 0.356535 O\n0.606089 0.263681 0.492860 O\n0.606051 0.757788 0.995823 O\n0.060586 0.908887 0.670886 O\n0.060552 0.402932 0.173800 O\n0.769825 0.926185 0.162459 O\n0.773510 0.426510 0.658406 O\n0.896875 0.740549 0.504162 O\n0.893127 0.240155 0.008256 O\n0.428924 0.096862 0.333829 O\n0.430525 0.596352 0.833288 O\n0.236146 0.070318 0.833417 O\n0.237689 0.569784 0.332817 O\n0.142885 0.275295 0.481179 O\n0.142985 0.771173 0.982422 O\n0.523619 0.895488 0.684302 O\n0.523762 0.391381 0.185528 O\n",
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"formula_full": "Li14 Mn10 O24",
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{
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