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{
"id": "mp-768705",
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"structure_string": "Li24 Co8 B8 O32\n1.0\n-5.041881 5.041881 6.376332\n5.041881 -5.041881 6.376332\n5.041881 5.041881 -6.376332\nLi Co B O\n24 8 8 32\ndirect\n0.915494 0.097052 0.136142 Li\n0.834506 0.152948 0.363858 Li\n0.902948 0.039090 0.818442 Li\n0.529352 0.165494 0.318442 Li\n0.417386 0.269943 0.105047 Li\n0.721554 0.563901 0.142595 Li\n0.220648 0.084506 0.181558 Li\n0.847052 0.210910 0.681558 Li\n0.730057 0.835104 0.147444 Li\n0.436099 0.578694 0.157652 Li\n0.789090 0.470648 0.636142 Li\n0.960910 0.779352 0.863858 Li\n0.421042 0.278446 0.842348 Li\n0.313901 0.671306 0.342348 Li\n0.019943 0.414896 0.352556 Li\n0.687660 0.582614 0.852556 Li\n0.028446 0.686099 0.357405 Li\n0.421306 0.578958 0.857405 Li\n0.585104 0.937660 0.605047 Li\n0.332614 0.980057 0.394953 Li\n0.164896 0.312340 0.894953 Li\n0.328694 0.671042 0.642595 Li\n0.062340 0.667386 0.647444 Li\n0.328958 0.971554 0.657652 Li\n0.461000 0.916931 0.996199 Co\n0.535199 0.539000 0.455931 Co\n0.666931 0.170732 0.955931 Co\n0.829268 0.785199 0.496199 Co\n0.289000 0.333069 0.503801 Co\n0.083069 0.079268 0.544069 Co\n0.214801 0.711000 0.044069 Co\n0.920732 0.464801 0.003801 Co\n0.728387 0.394744 0.274926 B\n0.144744 0.369818 0.166357 B\n0.546539 0.271613 0.666357 B\n0.605256 0.880182 0.333643 B\n0.630182 0.796539 0.774926 B\n0.021613 0.855256 0.225074 B\n0.119818 0.453461 0.725074 B\n0.203461 0.978387 0.833643 B\n0.799491 0.259820 0.228986 O\n0.320505 0.049491 0.039671 O\n0.599148 0.355564 0.085049 O\n0.883022 0.681231 0.112316 O\n0.866978 0.568769 0.387684 O\n0.644114 0.383633 0.369937 O\n0.429495 0.200509 0.460329 O\n0.318769 0.431085 0.201791 O\n0.520706 0.133022 0.701791 O\n0.950509 0.990180 0.271014 O\n0.133633 0.263696 0.239519 O\n0.725824 0.355886 0.739519 O\n0.644436 0.729485 0.243584 O\n0.105564 0.520515 0.256416 O\n0.485901 0.400852 0.756416 O\n0.616367 0.986304 0.260481 O\n0.719166 0.679495 0.728986 O\n0.229294 0.116978 0.798209 O\n0.431231 0.818915 0.298209 O\n0.740180 0.969166 0.539671 O\n0.479485 0.735901 0.585049 O\n0.105886 0.866367 0.130063 O\n0.013696 0.274176 0.630063 O\n0.181085 0.479294 0.612316 O\n0.568915 0.770706 0.887684 O\n0.736304 0.975824 0.869937 O\n0.270515 0.514099 0.914951 O\n0.150852 0.894436 0.414951 O\n0.009820 0.280834 0.960329 O\n0.030834 0.570505 0.771014 O\n0.264099 0.849148 0.743584 O\n0.024176 0.894114 0.760481 O\n",
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"B",
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],
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"formula_full": "Li24 Co8 B8 O32",
"formula_reduced": "Li3CoBO4",
"formula_anonymous": "ABC3D4",
"energy": -469.78366358,
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"updated_at": "2021-11-28T01:34:24.511000Z",
"spacegroup": 88
},
{
"id": "mp-28518",
"created_at": "2022-09-04T14:39:21.126116Z",
"structure_string": "Tl12 S2 Br8\n1.0\n9.008798 0.000000 0.000000\n0.000000 9.008798 0.000000\n0.000000 0.000000 9.567341\nTl S Br\n12 2 8\ndirect\n0.686818 0.894184 0.500000 Tl\n0.313182 0.105816 0.500000 Tl\n0.605816 0.813182 0.000000 Tl\n0.105816 0.686818 0.500000 Tl\n0.894184 0.313182 0.500000 Tl\n0.186818 0.605816 0.000000 Tl\n0.813182 0.394184 0.000000 Tl\n0.394184 0.186818 0.000000 Tl\n0.000000 0.000000 0.800402 Tl\n0.500000 0.500000 0.699598 Tl\n0.000000 0.000000 0.199598 Tl\n0.500000 0.500000 0.300402 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.169931 0.330069 0.750000 Br\n0.669931 0.169931 0.750000 Br\n0.330069 0.830069 0.750000 Br\n0.830069 0.669931 0.750000 Br\n0.830069 0.669931 0.250000 Br\n0.330069 0.830069 0.250000 Br\n0.669931 0.169931 0.250000 Br\n0.169931 0.330069 0.250000 Br\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Tl12 S2 Br8",
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"formula_anonymous": "AB4C6",
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"spacegroup": 128
},
{
"id": "mp-1176740",
"created_at": "2022-09-04T14:39:08.308294Z",
"structure_string": "Li4 Fe8 O4 F12\n1.0\n-0.011442 6.124733 -0.010706\n-5.365842 -3.052297 -0.017029\n0.044927 -0.017454 10.361061\nLi Fe O F\n4 8 4 12\ndirect\n0.331763 0.663014 0.012496 Li\n0.331111 0.662218 0.512519 Li\n0.668854 0.337782 0.487472 Li\n0.668263 0.336999 0.987495 Li\n0.999998 0.999971 0.500009 Fe\n0.499826 0.999418 0.249820 Fe\n0.500187 0.000594 0.750215 Fe\n0.000000 0.999985 0.000015 Fe\n0.999536 0.500354 0.250228 Fe\n0.000539 0.499694 0.749746 Fe\n0.500656 0.500537 0.250162 Fe\n0.499297 0.499425 0.749817 Fe\n0.328255 0.657311 0.332821 O\n0.329307 0.658610 0.832771 O\n0.670710 0.341392 0.167224 O\n0.671775 0.342681 0.667175 O\n0.826888 0.653925 0.394362 F\n0.830957 0.659138 0.896727 F\n0.169066 0.340880 0.103271 F\n0.173099 0.346069 0.605633 F\n0.180448 0.835403 0.109218 F\n0.182311 0.839519 0.608859 F\n0.651202 0.835522 0.110784 F\n0.656393 0.839608 0.609289 F\n0.817641 0.160490 0.391143 F\n0.819576 0.164604 0.890792 F\n0.343534 0.160375 0.390714 F\n0.348809 0.164480 0.889222 F\n",
"nsites": 28,
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"elements": [
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"F"
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"density": 3.7340592750385104,
"density_atomic": 0.08214414258419428,
"volume": 340.8642310838071,
"volume_molar": 7.331187070128049,
"formula_full": "Li4 Fe8 O4 F12",
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"updated_at": "2021-11-28T01:34:44.734000Z",
"spacegroup": 12
},
{
"id": "mp-1177967",
"created_at": "2022-09-04T14:39:21.191503Z",
"structure_string": "Li4 Fe2 Co2 O8\n1.0\n4.076603 4.067858 0.000000\n-4.076603 4.067858 0.000000\n0.000000 4.018143 4.179788\nLi Fe Co O\n4 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.782235 0.768368 0.968235 O\n0.747945 0.225743 0.502939 O\n0.225743 0.747945 0.002939 O\n0.768368 0.782235 0.468235 O\n0.231632 0.217765 0.531765 O\n0.774257 0.252055 0.997061 O\n0.252055 0.774257 0.497061 O\n0.217765 0.231632 0.031765 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.615483726884665,
"density_atomic": 0.11541746416601203,
"volume": 138.62720096662508,
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"formula_full": "Li4 Fe2 Co2 O8",
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"energy": -105.88604905,
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"updated_at": "2021-11-28T01:34:37.207000Z",
"spacegroup": 15
},
{
"id": "mp-720985",
"created_at": "2022-09-04T14:39:08.304675Z",
"structure_string": "Ca1 Er15 Si8 Se11 Cl1 O28\n1.0\n5.931888 9.108714 0.000000\n-5.931888 9.108714 0.000000\n0.000000 7.707307 9.011713\nCa Er Si Se Cl O\n1 15 8 11 1 28\ndirect\n0.331063 0.331063 0.181445 Ca\n0.655984 0.185316 0.329495 Er\n0.299758 0.952311 0.301228 Er\n0.330460 0.330460 0.658273 Er\n0.699808 0.048425 0.047358 Er\n0.047403 0.704188 0.703865 Er\n0.185316 0.655984 0.329495 Er\n0.947311 0.301796 0.949263 Er\n0.669023 0.669023 0.818974 Er\n0.048425 0.699808 0.047358 Er\n0.816746 0.344713 0.669589 Er\n0.301796 0.947311 0.949263 Er\n0.952311 0.299758 0.301228 Er\n0.669748 0.669748 0.341683 Er\n0.704188 0.047403 0.703865 Er\n0.344713 0.816746 0.669589 Er\n0.784784 0.536449 0.090110 Si\n0.536449 0.784784 0.090110 Si\n0.089765 0.089765 0.784663 Si\n0.909321 0.909321 0.463866 Si\n0.089462 0.089462 0.536081 Si\n0.908939 0.908939 0.216944 Si\n0.463666 0.215017 0.910118 Si\n0.215017 0.463666 0.910118 Si\n0.354063 0.644874 0.501719 Se\n0.377404 0.377404 0.378854 Se\n0.876357 0.876357 0.875153 Se\n0.502610 0.996120 0.358017 Se\n0.000479 0.501658 0.643486 Se\n0.996120 0.502610 0.358017 Se\n0.648907 0.357116 0.995105 Se\n0.625801 0.625801 0.624206 Se\n0.357116 0.648907 0.995105 Se\n0.644874 0.354063 0.501719 Se\n0.501658 0.000479 0.643486 Se\n0.125281 0.125281 0.124234 Cl\n0.819711 0.351117 0.164686 O\n0.573932 0.851240 0.161777 O\n0.844475 0.087746 0.147044 O\n0.607870 0.607870 0.143228 O\n0.160898 0.913427 0.574080 O\n0.145520 0.422167 0.845744 O\n0.351117 0.819711 0.164686 O\n0.164954 0.164954 0.820035 O\n0.086254 0.845188 0.418987 O\n0.852319 0.574309 0.913835 O\n0.142932 0.142932 0.607259 O\n0.833993 0.833993 0.648387 O\n0.424471 0.138429 0.086172 O\n0.087746 0.844475 0.147044 O\n0.912828 0.161059 0.852555 O\n0.574309 0.852319 0.913835 O\n0.160457 0.160457 0.352390 O\n0.855526 0.855526 0.394141 O\n0.138429 0.424471 0.086172 O\n0.913427 0.160898 0.574080 O\n0.833835 0.833835 0.183159 O\n0.648484 0.184919 0.832086 O\n0.851240 0.573932 0.161777 O\n0.845188 0.086255 0.418987 O\n0.392280 0.392280 0.856979 O\n0.161059 0.912828 0.852555 O\n0.422167 0.145520 0.845744 O\n0.184919 0.648484 0.832086 O\n",
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"formula_full": "Ca1 Er15 Si8 Se11 Cl1 O28",
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{
"id": "mp-755020",
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"structure_string": "Sr2 Ca4 I12\n1.0\n3.804116 12.550555 0.000000\n-3.804116 12.550555 0.000000\n0.000000 0.814537 8.606414\nSr Ca I\n2 4 12\ndirect\n0.729992 0.270008 0.750000 Sr\n0.270008 0.729992 0.250000 Sr\n0.054582 0.602325 0.629256 Ca\n0.602325 0.054582 0.129256 Ca\n0.397675 0.945418 0.870744 Ca\n0.945418 0.397675 0.370744 Ca\n0.372260 0.489029 0.575279 I\n0.489029 0.372260 0.075279 I\n0.906358 0.883431 0.870872 I\n0.883431 0.906358 0.370872 I\n0.318477 0.244471 0.860428 I\n0.244471 0.318477 0.360428 I\n0.755529 0.681523 0.639572 I\n0.681523 0.755529 0.139572 I\n0.116569 0.093642 0.629128 I\n0.093642 0.116569 0.129128 I\n0.510971 0.627740 0.924721 I\n0.627740 0.510971 0.424721 I\n",
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{
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"structure_string": "Si24 O48\n1.0\n7.209538 0.000000 0.000000\n0.000000 9.851638 0.000000\n0.000000 0.000000 20.540995\nSi O\n24 48\ndirect\n0.517649 0.161363 0.188492 Si\n0.482351 0.838637 0.188492 Si\n0.517649 0.338637 0.311508 Si\n0.482351 0.661363 0.311508 Si\n0.482351 0.838637 0.811508 Si\n0.517649 0.161363 0.811508 Si\n0.482351 0.661363 0.688492 Si\n0.517649 0.338637 0.688492 Si\n0.241121 0.146089 0.073715 Si\n0.758879 0.853911 0.073715 Si\n0.241121 0.353911 0.426285 Si\n0.758879 0.646089 0.426285 Si\n0.758879 0.853911 0.926285 Si\n0.241121 0.146089 0.926285 Si\n0.758879 0.646089 0.573715 Si\n0.241121 0.353911 0.573715 Si\n0.881505 0.111956 0.130965 Si\n0.118495 0.888044 0.130965 Si\n0.881505 0.388044 0.369035 Si\n0.118495 0.611956 0.369035 Si\n0.118495 0.888044 0.869035 Si\n0.881505 0.111956 0.869035 Si\n0.118495 0.611956 0.630965 Si\n0.881505 0.388044 0.630965 Si\n0.500000 0.000000 0.204955 O\n0.500000 0.500000 0.295045 O\n0.500000 0.000000 0.795045 O\n0.500000 0.500000 0.704955 O\n0.603722 0.798663 0.124339 O\n0.396278 0.201337 0.124339 O\n0.603722 0.701337 0.375661 O\n0.396278 0.298663 0.375661 O\n0.396278 0.201337 0.875661 O\n0.603722 0.798663 0.875661 O\n0.396278 0.298663 0.624339 O\n0.603722 0.701337 0.624339 O\n0.000000 0.000000 0.174518 O\n0.000000 0.500000 0.325482 O\n0.000000 0.000000 0.825482 O\n0.000000 0.500000 0.674518 O\n0.736853 0.197929 0.174730 O\n0.263147 0.802071 0.174730 O\n0.736853 0.302071 0.325270 O\n0.263147 0.697929 0.325270 O\n0.263147 0.802071 0.825270 O\n0.736853 0.197929 0.825270 O\n0.263147 0.697929 0.674730 O\n0.736853 0.302071 0.674730 O\n0.554424 0.750000 0.250000 O\n0.445576 0.250000 0.250000 O\n0.445576 0.250000 0.750000 O\n0.554424 0.750000 0.750000 O\n0.964548 0.793455 0.093825 O\n0.035452 0.206545 0.093825 O\n0.964548 0.706545 0.406175 O\n0.035452 0.293455 0.406175 O\n0.035452 0.206545 0.906175 O\n0.964548 0.793455 0.906175 O\n0.035452 0.293455 0.593825 O\n0.964548 0.706545 0.593825 O\n0.234731 0.978964 0.077331 O\n0.765269 0.021036 0.077331 O\n0.234731 0.521036 0.422669 O\n0.765269 0.478964 0.422669 O\n0.765269 0.021036 0.922669 O\n0.234731 0.978964 0.922669 O\n0.765269 0.478964 0.577331 O\n0.234731 0.521036 0.577331 O\n0.292199 0.192137 0.000000 O\n0.707801 0.807863 0.000000 O\n0.292199 0.307863 0.500000 O\n0.707801 0.692137 0.500000 O\n",
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