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{
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{
"id": "mp-867580",
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"structure_string": "Li4 Cr10 Si8 O28\n1.0\n-1.551701 -0.805221 5.336206\n10.418103 6.612578 5.387387\n-3.291753 7.333178 -0.028855\nLi Cr Si O\n4 10 8 28\ndirect\n0.173528 0.054580 0.401282 Li\n0.673418 0.554535 0.901257 Li\n0.326573 0.445473 0.098744 Li\n0.826459 0.945423 0.598736 Li\n0.499948 0.499960 0.500067 Cr\n0.882128 0.192188 0.618786 Cr\n0.381733 0.692691 0.117826 Cr\n0.618223 0.307327 0.882142 Cr\n0.117829 0.807842 0.381156 Cr\n0.000176 0.999978 0.999997 Cr\n0.380475 0.286171 0.424912 Cr\n0.880160 0.785557 0.924564 Cr\n0.119853 0.214410 0.075459 Cr\n0.619510 0.713831 0.575063 Cr\n0.377813 0.112852 0.743434 Si\n0.878189 0.612855 0.243200 Si\n0.121767 0.387152 0.756841 Si\n0.622236 0.887158 0.256534 Si\n0.689490 0.103520 0.291272 Si\n0.189274 0.603385 0.791449 Si\n0.810716 0.396621 0.208564 Si\n0.310524 0.896484 0.708711 Si\n0.800228 0.083750 0.483957 O\n0.299989 0.583765 0.984119 O\n0.699992 0.416227 0.015893 O\n0.199779 0.916258 0.516037 O\n0.603031 0.176107 0.777288 O\n0.103480 0.676076 0.277274 O\n0.896521 0.323933 0.722709 O\n0.397004 0.823907 0.222676 O\n0.530142 0.006910 0.264931 O\n0.029659 0.506898 0.765107 O\n0.970322 0.493110 0.234901 O\n0.469848 0.993093 0.735084 O\n0.240970 0.162003 0.562005 O\n0.741009 0.661820 0.061809 O\n0.258977 0.338176 0.938195 O\n0.759052 0.838009 0.437989 O\n0.931797 0.094858 0.175736 O\n0.431764 0.594565 0.676281 O\n0.568204 0.405436 0.323727 O\n0.068217 0.905120 0.824235 O\n0.499414 0.202124 0.242459 O\n0.999387 0.701955 0.742127 O\n0.000589 0.298043 0.257886 O\n0.500574 0.797878 0.757545 O\n0.185949 0.116368 0.894915 O\n0.685907 0.616266 0.394328 O\n0.314034 0.383708 0.605717 O\n0.814138 0.883643 0.105071 O\n",
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"Cr",
"Si",
"O"
],
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"volume": 599.4637685674097,
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"formula_full": "Li4 Cr10 Si8 O28",
"formula_reduced": "Li2Cr5(Si2O7)2",
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"updated_at": "2021-11-28T01:35:02.690000Z",
"spacegroup": 2
},
{
"id": "mp-757220",
"created_at": "2022-09-04T14:40:40.824746Z",
"structure_string": "Lu2 H12 Cl6 O30\n1.0\n7.572005 0.000000 0.000000\n3.750633 7.629756 0.000000\n2.141407 1.076928 10.380753\nLu H Cl O\n2 12 6 30\ndirect\n0.783440 0.016554 0.252904 Lu\n0.216560 0.983446 0.747096 Lu\n0.053661 0.291671 0.550406 H\n0.144720 0.173581 0.974829 H\n0.195662 0.282672 0.847692 H\n0.366528 0.291028 0.295950 H\n0.427338 0.263731 0.148247 H\n0.108030 0.781721 0.394782 H\n0.891970 0.218279 0.605218 H\n0.572662 0.736269 0.851753 H\n0.633472 0.708972 0.704050 H\n0.804338 0.717328 0.152308 H\n0.855280 0.826419 0.025171 H\n0.946339 0.708329 0.449594 H\n0.035630 0.657299 0.756108 Cl\n0.269353 0.773653 0.070600 Cl\n0.513261 0.211982 0.555545 Cl\n0.486739 0.788018 0.444455 Cl\n0.730647 0.226347 0.929400 Cl\n0.964370 0.342701 0.243892 Cl\n0.113271 0.287100 0.132344 O\n0.021076 0.210330 0.617761 O\n0.048592 0.374935 0.342266 O\n0.190220 0.168923 0.882048 O\n0.273212 0.604614 0.122509 O\n0.136991 0.908806 0.157881 O\n0.350153 0.336291 0.488402 O\n0.479238 0.234320 0.230742 O\n0.210750 0.503312 0.790254 O\n0.097528 0.802803 0.698956 O\n0.437236 0.123438 0.670826 O\n0.654582 0.074102 0.472740 O\n0.382957 0.703047 0.403951 O\n0.184440 0.826178 0.946293 O\n0.462471 0.774961 0.046823 O\n0.537529 0.225039 0.953177 O\n0.815560 0.173822 0.053707 O\n0.617043 0.296953 0.596049 O\n0.345418 0.925898 0.527260 O\n0.562764 0.876562 0.329174 O\n0.902472 0.197197 0.301044 O\n0.789250 0.496688 0.209746 O\n0.520762 0.765680 0.769258 O\n0.649847 0.663709 0.511598 O\n0.863009 0.091194 0.842119 O\n0.726788 0.395386 0.877491 O\n0.809780 0.831077 0.117952 O\n0.951408 0.625065 0.657734 O\n0.978924 0.789670 0.382239 O\n0.886729 0.712900 0.867656 O\n",
"nsites": 50,
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"elements": [
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"Cl",
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],
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"volume": 599.7225777590837,
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"formula_full": "Lu2 H12 Cl6 O30",
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"updated_at": "2021-11-28T01:35:08.481000Z",
"spacegroup": 2
},
{
"id": "mp-560199",
"created_at": "2022-09-04T14:40:39.255827Z",
"structure_string": "Mn10 Si10 O30\n1.0\n6.801659 0.000000 0.000000\n-0.619360 7.705474 0.000000\n-0.512616 -3.319077 11.549643\nMn Si O\n10 10 30\ndirect\n0.130183 0.316159 0.446655 Mn\n0.655640 0.033123 0.705523 Mn\n0.027668 0.122596 0.147140 Mn\n0.344360 0.966877 0.294477 Mn\n0.208062 0.701641 0.027975 Mn\n0.791938 0.298359 0.972025 Mn\n0.814065 0.490066 0.269146 Mn\n0.185935 0.509934 0.730854 Mn\n0.972332 0.877404 0.852860 Mn\n0.869817 0.683841 0.553345 Mn\n0.494190 0.223576 0.124131 Si\n0.242693 0.255106 0.910945 Si\n0.702756 0.451267 0.733844 Si\n0.297244 0.548733 0.266156 Si\n0.757307 0.744894 0.089055 Si\n0.361510 0.739869 0.533556 Si\n0.150903 0.075926 0.655246 Si\n0.638490 0.260131 0.466444 Si\n0.505810 0.776424 0.875869 Si\n0.849097 0.924074 0.344754 Si\n0.891350 0.595293 0.732336 O\n0.419471 0.230899 0.402291 O\n0.482380 0.426546 0.217861 O\n0.944694 0.843703 0.039760 O\n0.337590 0.068958 0.145054 O\n0.195363 0.598129 0.565558 O\n0.269083 0.796442 0.869175 O\n0.262217 0.695825 0.195090 O\n0.705739 0.861001 0.220947 O\n0.662410 0.931042 0.854946 O\n0.294261 0.138999 0.779053 O\n0.108650 0.404707 0.267664 O\n0.890184 0.748776 0.387962 O\n0.283634 0.944940 0.562075 O\n0.716366 0.055060 0.437925 O\n0.055306 0.156297 0.960240 O\n0.109816 0.251224 0.612038 O\n0.956794 0.954605 0.680118 O\n0.383686 0.678653 0.393258 O\n0.444691 0.256544 0.994207 O\n0.616314 0.321347 0.606742 O\n0.188965 0.452180 0.904676 O\n0.730917 0.203558 0.130825 O\n0.737783 0.304175 0.804910 O\n0.555309 0.743456 0.005793 O\n0.811035 0.547820 0.095324 O\n0.043206 0.045395 0.319882 O\n0.517620 0.573454 0.782139 O\n0.804637 0.401871 0.434442 O\n0.580529 0.769101 0.597709 O\n",
"nsites": 50,
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"elements": [
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"Si",
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],
"chemical_system": "Mn-O-Si",
"density": 3.5942617576944245,
"density_atomic": 0.08260136605798121,
"volume": 605.3168656424277,
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"formula_full": "Mn10 Si10 O30",
"formula_reduced": "MnSiO3",
"formula_anonymous": "ABC3",
"energy": -433.7610329900001,
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"updated_at": "2021-11-28T01:35:06.941000Z",
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},
{
"id": "mp-554894",
"created_at": "2022-09-04T14:40:40.637773Z",
"structure_string": "Mg2 Tl2 P2 H24 O20\n1.0\n6.142846 0.000000 0.000000\n0.000000 6.909106 0.000000\n0.000000 0.000000 11.366224\nMg Tl P H O\n2 2 2 24 20\ndirect\n0.383194 0.500000 0.878259 Mg\n0.616806 0.000000 0.378259 Mg\n0.628330 0.000000 0.733152 Tl\n0.371670 0.500000 0.233152 Tl\n0.013754 0.000000 0.012536 P\n0.986246 0.500000 0.512536 P\n0.168302 0.000000 0.342664 H\n0.603992 0.323500 0.523000 H\n0.800251 0.204800 0.189953 H\n0.826858 0.675827 0.311379 H\n0.199749 0.295200 0.689953 H\n0.603992 0.676500 0.523000 H\n0.006834 0.617806 0.000939 H\n0.800251 0.795200 0.189953 H\n0.199749 0.704800 0.689953 H\n0.173142 0.824173 0.811379 H\n0.272242 0.000000 0.211373 H\n0.643870 0.249391 0.011602 H\n0.396008 0.823500 0.023000 H\n0.173142 0.175827 0.811379 H\n0.356130 0.749391 0.511602 H\n0.993166 0.117806 0.500939 H\n0.727758 0.500000 0.711373 H\n0.006834 0.382194 0.000939 H\n0.396008 0.176500 0.023000 H\n0.831698 0.500000 0.842664 H\n0.826858 0.324173 0.311379 H\n0.993166 0.882194 0.500939 H\n0.643870 0.750609 0.011602 H\n0.356130 0.250609 0.511602 H\n0.510851 0.788816 0.496504 O\n0.693502 0.500000 0.798411 O\n0.731566 0.773183 0.269481 O\n0.892033 0.814538 0.054778 O\n0.268434 0.726817 0.769481 O\n0.107967 0.685462 0.554778 O\n0.966252 0.500000 0.376450 O\n0.246445 0.000000 0.068997 O\n0.268434 0.273183 0.769481 O\n0.489149 0.711184 0.996504 O\n0.731566 0.226817 0.269481 O\n0.510851 0.211184 0.496504 O\n0.306498 0.000000 0.298411 O\n0.753555 0.500000 0.568997 O\n0.892033 0.185462 0.054778 O\n0.065626 0.500000 0.959044 O\n0.033748 0.000000 0.876450 O\n0.107967 0.314538 0.554778 O\n0.934374 0.000000 0.459044 O\n0.489149 0.288816 0.996504 O\n",
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"formula_full": "Mg2 Tl2 P2 H24 O20",
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"spacegroup": 31
},
{
"id": "mp-1196966",
"created_at": "2022-09-04T14:40:41.325529Z",
"structure_string": "Li2 B12 S8 Cl12 O16\n1.0\n10.238405 0.000000 0.000000\n-2.069283 10.375928 0.000000\n-0.914141 -4.999826 9.343569\nLi B S Cl O\n2 12 8 12 16\ndirect\n0.839058 0.911701 0.242033 Li\n0.160942 0.088299 0.757967 Li\n0.595664 0.649759 0.650527 B\n0.404336 0.350241 0.349473 B\n0.651704 0.586732 0.483179 B\n0.348296 0.413268 0.516821 B\n0.509829 0.665082 0.505590 B\n0.490171 0.334918 0.494410 B\n0.413875 0.608018 0.613239 B\n0.586125 0.391982 0.386761 B\n0.495747 0.494500 0.657807 B\n0.504253 0.505500 0.342193 B\n0.643016 0.480334 0.577287 B\n0.356984 0.519666 0.422713 B\n0.829100 0.099044 0.606490 S\n0.170900 0.900956 0.393510 S\n0.968742 0.193440 0.172338 S\n0.031258 0.806560 0.827662 S\n0.493506 0.884783 0.117999 S\n0.506494 0.115217 0.882001 S\n0.818221 0.547368 0.049117 S\n0.181779 0.452632 0.950883 S\n0.694598 0.809936 0.809008 Cl\n0.305402 0.190064 0.190992 Cl\n0.810391 0.679410 0.466132 Cl\n0.189609 0.320590 0.533868 Cl\n0.518992 0.839870 0.513552 Cl\n0.481008 0.160130 0.486448 Cl\n0.326200 0.724484 0.735938 Cl\n0.673800 0.275516 0.264062 Cl\n0.490048 0.490998 0.824450 Cl\n0.509952 0.509002 0.175550 Cl\n0.792576 0.457795 0.657488 Cl\n0.207424 0.542205 0.342512 Cl\n0.828846 0.044144 0.454565 O\n0.171154 0.955856 0.545435 O\n0.946843 0.098880 0.692314 O\n0.053157 0.901120 0.307686 O\n0.908912 0.055108 0.169856 O\n0.091088 0.944892 0.830144 O\n0.952097 0.192782 0.035553 O\n0.047903 0.807218 0.964447 O\n0.622948 0.883692 0.185104 O\n0.377052 0.116308 0.814896 O\n0.371858 0.805428 0.137502 O\n0.628142 0.194572 0.862498 O\n0.803555 0.694719 0.097187 O\n0.196445 0.305281 0.902813 O\n0.925888 0.530048 0.132847 O\n0.074112 0.469952 0.867153 O\n",
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{
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"structure_string": "Li2 Fe2 P2 H24 O20\n1.0\n6.095626 0.000000 0.000000\n0.000000 6.943411 0.000000\n0.000000 0.000000 10.797843\nLi Fe P H O\n2 2 2 24 20\ndirect\n0.462010 0.500000 0.938937 Li\n0.537990 0.000000 0.438937 Li\n0.387270 0.500000 0.644459 Fe\n0.612730 0.000000 0.144459 Fe\n0.013298 0.500000 0.264329 P\n0.986702 0.000000 0.764329 P\n0.738090 0.500000 0.471768 H\n0.839165 0.500000 0.611291 H\n0.987770 0.618237 0.767796 H\n0.224946 0.711077 0.454579 H\n0.826611 0.663851 0.074034 H\n0.630141 0.684711 0.299970 H\n0.377457 0.751116 0.289830 H\n0.622543 0.748884 0.789830 H\n0.369859 0.815289 0.799970 H\n0.173389 0.836149 0.574034 H\n0.775054 0.788923 0.954579 H\n0.012230 0.881763 0.267796 H\n0.160835 0.000000 0.111291 H\n0.261910 0.000000 0.971768 H\n0.012230 0.118237 0.267796 H\n0.775054 0.211077 0.954579 H\n0.173389 0.163851 0.574034 H\n0.369859 0.184711 0.799970 H\n0.622543 0.251116 0.789830 H\n0.377457 0.248884 0.289830 H\n0.630141 0.315289 0.299970 H\n0.826611 0.336149 0.074034 H\n0.224946 0.288923 0.454579 H\n0.987770 0.381763 0.767796 H\n0.006449 0.500000 0.121709 O\n0.772587 0.500000 0.316948 O\n0.046194 0.500000 0.724161 O\n0.700737 0.500000 0.561907 O\n0.130401 0.683538 0.314965 O\n0.467567 0.696136 0.794675 O\n0.292432 0.752472 0.535882 O\n0.707568 0.747528 0.035882 O\n0.532433 0.803864 0.294675 O\n0.869599 0.816462 0.814965 O\n0.993551 0.000000 0.621709 O\n0.227413 0.000000 0.816948 O\n0.299263 0.000000 0.061907 O\n0.953806 0.000000 0.224161 O\n0.869599 0.183538 0.814965 O\n0.532433 0.196136 0.294675 O\n0.707568 0.252472 0.035882 O\n0.292432 0.247528 0.535882 O\n0.467567 0.303864 0.794675 O\n0.130401 0.316462 0.314965 O\n",
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"formula_full": "Li2 Fe2 P2 H24 O20",
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},
{
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{
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{
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{
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}