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{
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{
"id": "mp-551219",
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"structure_string": "Sr4 Mn2 Cu4 S4 O4\n1.0\n-4.211651 4.014845 0.000309\n-3.828288 -4.016248 1.752370\n-0.279800 3.921448 8.375212\nSr Mn Cu S O\n4 2 4 4 4\ndirect\n0.407051 0.000019 0.185901 Sr\n0.907048 0.500017 0.185908 Sr\n0.092955 0.499999 0.814085 Sr\n0.592953 0.999999 0.814092 Sr\n0.499937 0.500059 0.000095 Mn\n0.999964 0.000058 0.000075 Mn\n0.499967 0.250010 0.500015 Cu\n0.999967 0.750008 0.500015 Cu\n0.000028 0.249995 0.499977 Cu\n0.500028 0.749994 0.499977 Cu\n0.174628 0.999980 0.650813 S\n0.674627 0.499985 0.650812 S\n0.325399 0.500000 0.349133 S\n0.825399 0.999995 0.349132 S\n0.250073 0.749972 0.999993 O\n0.750103 0.249944 0.999992 O\n0.749950 0.749996 0.999993 O\n0.249921 0.249970 0.999993 O\n",
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{
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"nsites": 36,
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"elements": [
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"formula_full": "Li2 Sb2 P8 O24",
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"spacegroup": 15
},
{
"id": "mp-555888",
"created_at": "2022-09-04T14:44:55.243382Z",
"structure_string": "C8 S4 O16 F16\n1.0\n6.635484 0.000000 0.000000\n0.000000 9.174351 0.000000\n0.000000 2.968794 10.908725\nC S O F\n8 4 16 16\ndirect\n0.380743 0.258550 0.162362 C\n0.272927 0.338393 0.569789 C\n0.619257 0.741450 0.837638 C\n0.227073 0.838393 0.569789 C\n0.119257 0.758550 0.162362 C\n0.727073 0.661607 0.430211 C\n0.880743 0.241450 0.837638 C\n0.772927 0.161607 0.430211 C\n0.383806 0.674695 0.773095 S\n0.616194 0.325305 0.226905 S\n0.116194 0.174695 0.773095 S\n0.883806 0.825305 0.226905 S\n0.065194 0.046104 0.730198 O\n0.623206 0.170908 0.345879 O\n0.094288 0.750679 0.569010 O\n0.934806 0.953896 0.269802 O\n0.376794 0.829092 0.654121 O\n0.565194 0.453896 0.269802 O\n0.718773 0.822503 0.146497 O\n0.218773 0.677497 0.853503 O\n0.905712 0.249321 0.430990 O\n0.123206 0.329092 0.654121 O\n0.281227 0.177497 0.853503 O\n0.405712 0.250679 0.569010 O\n0.876794 0.670908 0.345879 O\n0.434806 0.546104 0.730198 O\n0.594288 0.749321 0.430990 O\n0.781227 0.322503 0.146497 O\n0.161801 0.865637 0.058559 F\n0.254952 0.968926 0.484487 F\n0.745048 0.031074 0.515513 F\n0.754952 0.531074 0.515513 F\n0.085161 0.626162 0.136711 F\n0.838199 0.134363 0.941441 F\n0.245048 0.468926 0.484487 F\n0.338199 0.365637 0.058559 F\n0.228850 0.246070 0.242083 F\n0.585161 0.873838 0.863289 F\n0.771150 0.753930 0.757917 F\n0.914839 0.373838 0.863289 F\n0.661801 0.634363 0.941441 F\n0.271150 0.746070 0.242083 F\n0.728850 0.253930 0.757917 F\n0.414839 0.126162 0.136711 F\n",
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"formula_full": "C8 S4 O16 F16",
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"updated_at": "2021-11-28T01:36:45.237000Z",
"spacegroup": 14
},
{
"id": "mp-2168",
"created_at": "2022-09-04T14:44:52.947799Z",
"structure_string": "Sn2 Se2\n1.0\n2.144740 -6.006044 0.000000\n2.144740 6.006044 0.000000\n0.000000 0.000000 4.300997\nSn Se\n2 2\ndirect\n0.127194 0.872806 0.750000 Sn\n0.872806 0.127194 0.250000 Sn\n0.355413 0.644587 0.750000 Se\n0.644587 0.355413 0.250000 Se\n",
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"elements": [
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"density": 5.924579875502122,
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"volume": 110.80574967081627,
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"formula_full": "Sn2 Se2",
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"spacegroup": 63
},
{
"id": "mp-1522607",
"created_at": "2022-09-04T14:46:03.876053Z",
"structure_string": "Ba8 Sr4 Cr4 O24\n1.0\n8.524287 -0.000000 0.000000\n-0.000000 8.524287 0.000000\n-0.000000 0.000000 8.524287\nBa Sr Cr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sr\n0.250000 0.750000 0.750000 Sr\n0.750000 0.250000 0.750000 Sr\n0.750000 0.750000 0.250000 Sr\n0.750000 0.750000 0.750000 Cr\n0.750000 0.250000 0.250000 Cr\n0.250000 0.750000 0.250000 Cr\n0.250000 0.250000 0.750000 Cr\n0.227881 0.275076 0.533615 O\n0.227881 0.724924 0.466385 O\n0.772119 0.275076 0.466385 O\n0.772119 0.724924 0.533615 O\n0.275076 0.533615 0.227881 O\n0.724924 0.466385 0.227881 O\n0.275076 0.466385 0.772119 O\n0.724924 0.533615 0.772119 O\n0.533615 0.227881 0.275076 O\n0.466385 0.227881 0.724924 O\n0.466385 0.772119 0.275076 O\n0.533615 0.772119 0.724924 O\n0.272119 0.224924 0.966385 O\n0.272119 0.775076 0.033615 O\n0.727881 0.224924 0.033615 O\n0.727881 0.775076 0.966385 O\n0.224924 0.966385 0.272119 O\n0.775076 0.033615 0.272119 O\n0.224924 0.033615 0.727881 O\n0.775076 0.966385 0.727881 O\n0.966385 0.272119 0.224924 O\n0.033615 0.272119 0.775076 O\n0.033615 0.727881 0.224924 O\n0.966385 0.727881 0.775076 O\n",
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"density": 5.471821931429527,
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"volume": 619.4042629642995,
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{
"id": "mp-685290",
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"structure_string": "Sr10 Fe6 F38\n1.0\n8.855723 0.000000 0.000000\n-2.759168 -9.416676 0.000000\n-4.157153 0.010962 -9.887333\nSr Fe F\n10 6 38\ndirect\n0.949953 0.300703 0.870275 Sr\n0.391246 0.729743 0.927928 Sr\n0.330497 0.536606 0.530293 Sr\n0.189852 0.144991 0.330787 Sr\n0.360626 0.139648 0.724116 Sr\n0.480173 0.831658 0.305384 Sr\n0.845748 0.826185 0.679668 Sr\n0.681568 0.431591 0.460576 Sr\n0.640227 0.234736 0.134916 Sr\n0.921881 0.641453 0.162132 Sr\n0.228854 0.978428 0.013954 Fe\n0.134776 0.782889 0.496714 Fe\n0.782919 0.958800 0.942241 Fe\n0.299876 0.467882 0.167234 Fe\n0.659031 0.488305 0.839977 Fe\n0.901378 0.164687 0.495521 Fe\n0.931994 0.720728 0.536555 F\n0.186460 0.901175 0.835158 F\n0.067071 0.595347 0.419058 F\n0.256167 0.699654 0.673731 F\n0.219883 0.491987 0.967238 F\n0.033282 0.086723 0.663228 F\n0.293998 0.009383 0.211082 F\n0.216801 0.781139 0.063595 F\n0.089550 0.324429 0.135535 F\n0.349122 0.808742 0.469743 F\n0.345972 0.155911 0.949724 F\n0.218074 0.595085 0.244073 F\n0.415392 0.407845 0.740251 F\n0.539363 0.943971 0.844072 F\n0.619263 0.671626 0.770523 F\n0.189844 0.980932 0.536727 F\n0.753243 0.486642 0.701762 F\n0.459722 0.228777 0.541939 F\n0.589338 0.659801 0.487407 F\n0.367561 0.409277 0.361161 F\n0.753154 0.964294 0.476510 F\n0.419657 0.330468 0.171864 F\n0.488422 0.634579 0.179002 F\n0.657119 0.284287 0.871106 F\n0.485733 0.968868 0.094662 F\n0.715422 0.805058 0.054079 F\n0.676829 0.198829 0.385856 F\n0.921842 0.837774 0.932111 F\n0.898569 0.522853 0.959912 F\n0.793096 0.046747 0.775023 F\n0.031518 0.849654 0.309209 F\n0.619778 0.499114 0.001209 F\n0.776711 0.448537 0.268079 F\n0.906779 0.311366 0.614061 F\n0.063613 0.086107 0.998443 F\n0.806953 0.112636 0.044075 F\n0.894176 0.132948 0.315133 F\n0.132426 0.280302 0.503688 F\n",
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{
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"structure_string": "Sr1 Cl2\n1.0\n0.000000 3.523613 3.523613\n3.523613 0.000000 3.523613\n3.523613 3.523613 0.000000\nSr Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.750000 0.750000 Cl\n0.250000 0.250000 0.250000 Cl\n",
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{
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"structure_string": "K1 Nd1 Hf1 Zr1 O6\n1.0\n0.000000 -4.148614 -4.148614\n4.148614 0.000000 -4.148614\n4.148614 -4.148614 -0.000000\nK Nd Hf Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751906 0.248094 0.248094 O\n0.248094 0.751906 0.751906 O\n0.751906 0.248094 0.751906 O\n0.248094 0.751906 0.248094 O\n0.751906 0.751906 0.248094 O\n0.248094 0.248094 0.751906 O\n",
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{
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0.922694 0.471281 H\n0.893213 0.193474 0.552352 H\n0.806526 0.106787 0.447648 H\n0.009697 0.141767 0.607592 H\n0.858233 0.990303 0.392408 H\n0.156763 0.978448 0.686897 H\n0.021552 0.843237 0.313103 H\n0.980367 0.059806 0.729212 H\n0.940194 0.019633 0.270788 H\n0.128870 0.941896 0.767918 H\n0.058104 0.871130 0.232082 H\n0.262219 0.628196 0.773800 H\n0.371804 0.737781 0.226200 H\n0.207019 0.523263 0.739071 H\n0.476737 0.792981 0.260929 H\n0.298240 0.639685 0.693167 H\n0.360315 0.701760 0.306833 H\n0.775729 0.578024 0.882270 H\n0.421976 0.224271 0.117730 H\n0.792478 0.583734 0.802735 H\n0.416266 0.207522 0.197265 H\n0.950478 0.498311 0.838691 H\n0.501689 0.049522 0.161309 H\n0.086427 0.639246 0.883885 H\n0.360754 0.913573 0.116115 H\n0.026276 0.831122 0.883083 H\n0.168878 0.973724 0.116917 H\n0.921629 0.729893 0.931236 H\n0.270107 0.078371 0.068764 H\n0.345213 0.225907 0.699416 H\n0.774093 0.654787 0.300584 H\n0.327856 0.083586 0.760174 H\n0.916414 0.672144 0.239826 H\n0.331837 0.245369 0.776113 H\n0.754631 0.668163 0.223887 H\n0.588233 0.338692 0.731529 H\n0.661308 0.411767 0.268471 H\n0.762371 0.224474 0.697784 H\n0.775526 0.237629 0.302216 H\n0.611259 0.296998 0.657791 H\n0.703002 0.388741 0.342209 H\n0.475211 0.082368 0.603355 H\n0.917632 0.524789 0.396645 H\n0.633138 0.127398 0.569970 H\n0.872602 0.366862 0.430030 H\n0.624446 0.963584 0.558280 H\n0.036416 0.375554 0.441720 H\n0.609726 0.717626 0.656947 H\n0.282374 0.390274 0.343053 H\n0.631597 0.707719 0.732903 H\n0.292281 0.368403 0.267097 H\n0.472059 0.838790 0.704395 H\n0.161210 0.527941 0.295605 H\n0.923312 0.473087 0.547102 H\n0.526913 0.076688 0.452898 H\n0.765919 0.596408 0.586542 H\n0.403592 0.234081 0.413458 H\n0.877627 0.665542 0.525031 H\n0.334458 0.122373 0.474969 H\n0.233115 0.537058 0.545866 H\n0.462942 0.766885 0.454134 H\n0.266907 0.461119 0.621732 H\n0.538881 0.733093 0.378268 H\n0.213517 0.367381 0.580521 H\n0.632619 0.786483 0.419479 H\n0.025214 0.418685 0.725134 H\n0.581315 0.974786 0.274866 H\n0.841957 0.474471 0.712279 H\n0.525529 0.158043 0.287721 H\n0.984885 0.331023 0.676840 H\n0.668977 0.015115 0.323160 H\n0.518154 0.383855 0.825770 H\n0.616145 0.481846 0.174230 H\n0.404713 0.320912 0.888879 H\n0.679088 0.595287 0.111121 H\n0.517678 0.405504 0.900574 H\n0.594496 0.482322 0.099426 H\n0.943046 0.083976 0.865560 H\n0.916024 0.056954 0.134440 H\n0.857745 0.236919 0.811972 H\n0.763081 0.142255 0.188028 H\n0.845543 0.259104 0.887988 H\n0.740896 0.154457 0.112012 H\n0.675208 0.163599 0.990882 H\n0.836401 0.324792 0.009118 H\n0.545348 0.084994 0.992486 H\n0.915006 0.454652 0.007514 H\n0.735826 0.975867 0.983918 H\n0.024133 0.264174 0.016082 H\n0.323993 0.747010 0.895881 H\n0.252990 0.676007 0.104119 H\n0.353247 0.849191 0.822334 H\n0.150809 0.646753 0.177666 H\n0.496449 0.686852 0.847928 H\n0.313148 0.503551 0.152072 H\n0.612406 0.666023 0.963064 H\n0.333977 0.387594 0.036936 H\n0.577305 0.822590 0.995435 H\n0.177410 0.422695 0.004565 H\n0.435295 0.755645 0.002835 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C\n0.512582 0.330971 0.873790 C\n0.669029 0.487418 0.126210 C\n0.845512 0.184407 0.859866 C\n0.815593 0.154488 0.140134 C\n0.654753 0.085425 0.971089 C\n0.914575 0.345247 0.028911 C\n0.405276 0.784640 0.862362 C\n0.215360 0.594724 0.137638 C\n0.530240 0.774054 0.971634 C\n0.225946 0.469760 0.028366 C\n0.294669 0.054914 0.922193 C\n0.945086 0.705331 0.077807 C\n",
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"elements": [
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],
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"density": 0.9219947723711913,
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"volume": 2040.6047324424899,
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"formula_full": "Si20 H114 C38",
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"updated_at": "2021-11-28T01:36:52.362000Z",
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},
{
"id": "mp-29025",
"created_at": "2022-09-04T14:44:58.112560Z",
"structure_string": "Li5 Br2 N1\n1.0\n-1.958239 3.044730 5.921875\n1.958239 -3.044730 5.921875\n1.958239 3.044730 -5.921875\nLi Br N\n5 2 1\ndirect\n0.903113 0.120194 0.782919 Li\n0.096887 0.879806 0.217081 Li\n0.662725 0.879806 0.782919 Li\n0.000000 0.500000 0.500000 Li\n0.337275 0.120194 0.217081 Li\n0.326342 0.326342 0.000000 Br\n0.673658 0.673658 0.000000 Br\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-17048",
"created_at": "2022-09-04T14:45:22.025113Z",
"structure_string": "Rb8 W4 S16\n1.0\n7.182865 0.000000 0.000000\n0.000000 9.953502 0.000000\n0.000000 0.000000 12.797353\nRb W S\n8 4 16\ndirect\n0.250000 0.654674 0.394343 Rb\n0.750000 0.345326 0.605657 Rb\n0.250000 0.154674 0.105657 Rb\n0.750000 0.845326 0.894343 Rb\n0.250000 0.460480 0.832031 Rb\n0.750000 0.539520 0.167969 Rb\n0.250000 0.960480 0.667969 Rb\n0.750000 0.039520 0.332031 Rb\n0.250000 0.245878 0.428949 W\n0.750000 0.754122 0.571051 W\n0.250000 0.745878 0.071051 W\n0.750000 0.254122 0.928949 W\n0.250000 0.027591 0.395157 S\n0.750000 0.972409 0.604843 S\n0.250000 0.527591 0.104843 S\n0.750000 0.472409 0.895157 S\n0.501023 0.660326 0.640316 S\n0.001023 0.339674 0.359684 S\n0.998977 0.160326 0.859684 S\n0.498977 0.839674 0.140316 S\n0.498977 0.339674 0.359684 S\n0.998977 0.660326 0.640316 S\n0.001023 0.839674 0.140316 S\n0.501023 0.160326 0.859684 S\n0.750000 0.216923 0.099279 S\n0.250000 0.783077 0.900721 S\n0.750000 0.716923 0.400721 S\n0.250000 0.283077 0.599279 S\n",
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"spacegroup": 62
},
{
"id": "mp-850215",
"created_at": "2022-09-04T14:47:29.762799Z",
"structure_string": "Li4 Ti4 Mn4 O16\n1.0\n3.086849 5.096070 -0.101438\n-0.000007 3.205932 9.669832\n3.086846 -5.096069 0.101433\nLi Ti Mn O\n4 4 4 16\ndirect\n0.312466 0.062360 0.187545 Li\n0.812467 0.562351 0.687543 Li\n0.187546 0.437639 0.312465 Li\n0.687542 0.937648 0.812467 Li\n0.750001 0.250000 0.750002 Ti\n0.250000 0.749999 0.250003 Ti\n0.000000 0.000004 0.500001 Ti\n0.500002 0.499998 0.999998 Ti\n0.249966 0.750015 0.749979 Mn\n0.750002 0.749986 0.249992 Mn\n0.749988 0.249990 0.249975 Mn\n0.249969 0.250010 0.749990 Mn\n0.663314 0.131701 0.399925 O\n0.163324 0.631704 0.899918 O\n0.100079 0.131704 0.836695 O\n0.600090 0.631702 0.336680 O\n0.399926 0.368299 0.663312 O\n0.899920 0.868295 0.163325 O\n0.836694 0.368297 0.100079 O\n0.336679 0.868299 0.600089 O\n0.874227 0.359657 0.625778 O\n0.374222 0.859664 0.125788 O\n0.109017 0.125226 0.390993 O\n0.609019 0.625209 0.890982 O\n0.625779 0.140342 0.874225 O\n0.125786 0.640337 0.374221 O\n0.390992 0.374773 0.109012 O\n0.890982 0.874791 0.609020 O\n",
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],
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"density": 3.7684434574346826,
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"volume": 306.23583806389894,
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"formula_full": "Li4 Ti4 Mn4 O16",
"formula_reduced": "LiTiMnO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:38:13.970000Z",
"spacegroup": 74
}
]
}