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{
"id": "mp-1027140",
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"structure_string": "Mo1 W3 Se4 S4\n1.0\n1.628543 -2.820719 0.000000\n1.628543 2.820719 0.000000\n0.000000 0.000000 36.941398\nMo W Se S\n1 3 4 4\ndirect\n0.000000 0.000000 0.093910 Mo\n0.000000 0.000000 0.469719 W\n0.333333 0.666667 0.281758 W\n0.333333 0.666667 0.657566 W\n0.000000 0.000000 0.327972 Se\n0.333333 0.666667 0.423467 Se\n0.333333 0.666667 0.515911 Se\n0.000000 0.000000 0.235514 Se\n0.000000 0.000000 0.699524 S\n0.333333 0.666667 0.052157 S\n0.333333 0.666667 0.135659 S\n0.000000 0.000000 0.615590 S\n",
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{
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{
"id": "mp-1282197",
"created_at": "2022-09-04T14:43:40.813254Z",
"structure_string": "Sr8 Co4 O16\n1.0\n3.672799 -0.088560 5.733806\n-7.765269 3.767518 1.058315\n0.631534 -7.532006 2.182522\nSr Co O\n8 4 16\ndirect\n0.281821 0.320336 0.336778 Sr\n0.281443 0.319971 0.842575 Sr\n0.282167 0.818736 0.092849 Sr\n0.282440 0.819376 0.585197 Sr\n0.717679 0.677167 0.655797 Sr\n0.718110 0.677491 0.162769 Sr\n0.718267 0.179886 0.407042 Sr\n0.718207 0.179788 0.913853 Sr\n0.000061 0.495407 0.747925 Co\n0.999386 0.001076 0.500841 Co\n0.000875 0.498287 0.249221 Co\n0.000954 0.983066 0.991220 Co\n0.682327 0.421862 0.291986 O\n0.692904 0.422351 0.786212 O\n0.681383 0.926782 0.043688 O\n0.691240 0.919421 0.536315 O\n0.307471 0.575445 0.710937 O\n0.318459 0.580365 0.210187 O\n0.307490 0.074001 0.461597 O\n0.318002 0.087072 0.962163 O\n0.000802 0.504582 0.490835 O\n0.998532 0.503284 0.013079 O\n0.000264 0.004717 0.244131 O\n0.998689 0.003809 0.760197 O\n0.999792 0.247621 0.623505 O\n0.001187 0.268855 0.134376 O\n0.999407 0.741662 0.371591 O\n0.000640 0.747583 0.873136 O\n",
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"elements": [
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"density": 5.216865037365653,
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"formula_full": "Sr8 Co4 O16",
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"spacegroup": 1
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{
"id": "mp-1289239",
"created_at": "2022-09-04T14:43:40.823651Z",
"structure_string": "Li10 Ti4 V6 O20\n1.0\n-0.941183 5.077145 0.125433\n5.182857 0.055834 -0.114148\n-1.499553 1.174992 -14.305862\nLi Ti V O\n10 4 6 20\ndirect\n0.749333 0.748585 0.246237 Li\n0.245128 0.247106 0.750408 Li\n0.195502 0.515854 0.295342 Li\n0.693866 0.019357 0.796201 Li\n0.300980 0.975248 0.200829 Li\n0.799057 0.478982 0.701603 Li\n0.411034 0.505579 0.109435 Li\n0.906340 0.001406 0.609309 Li\n0.088741 0.993471 0.387753 Li\n0.584311 0.489407 0.887761 Li\n0.864250 0.245947 0.154528 Ti\n0.368087 0.754149 0.651448 Ti\n0.626865 0.241213 0.345332 Ti\n0.131041 0.749227 0.842301 Ti\n0.497379 0.996912 0.998572 V\n0.439604 0.241624 0.550475 V\n0.555550 0.753417 0.446444 V\n0.997391 0.497013 0.498524 V\n0.947840 0.732446 0.048083 V\n0.047498 0.263008 0.948809 V\n0.155172 0.116110 0.075506 O\n0.664873 0.623394 0.575296 O\n0.330049 0.371439 0.421730 O\n0.840287 0.880234 0.921336 O\n0.550029 0.360377 0.229389 O\n0.046246 0.860515 0.727105 O\n0.948684 0.134645 0.269816 O\n0.444874 0.635051 0.767596 O\n0.725730 0.366971 0.032881 O\n0.217730 0.854100 0.530934 O\n0.777156 0.140695 0.466048 O\n0.269864 0.626616 0.963695 O\n0.876885 0.602532 0.378692 O\n0.351779 0.107333 0.874323 O\n0.642341 0.887906 0.122798 O\n0.118135 0.392246 0.618401 O\n0.065543 0.594091 0.169271 O\n0.559819 0.096714 0.670932 O\n0.435281 0.898415 0.326083 O\n0.929226 0.401109 0.827814 O\n",
"nsites": 40,
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"elements": [
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"V",
"O"
],
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"density_atomic": 0.10562029792607786,
"volume": 378.7150839888317,
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"formula_full": "Li10 Ti4 V6 O20",
"formula_reduced": "Li5Ti2V3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -312.1172927,
"energy_per_atom": -7.8029323175,
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"spacegroup": 2
},
{
"id": "mp-556259",
"created_at": "2022-09-04T14:43:40.825335Z",
"structure_string": "Ba6 Eu2 Ru4 O18\n1.0\n3.004641 -5.204192 0.000000\n3.004641 5.204192 0.000000\n0.000000 0.000000 14.720758\nBa Eu Ru O\n6 2 4 18\ndirect\n0.666667 0.333333 0.401905 Ba\n0.333333 0.666667 0.901905 Ba\n0.666667 0.333333 0.098095 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.598095 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.333333 0.666667 0.165297 Ru\n0.333333 0.666667 0.334703 Ru\n0.666667 0.333333 0.665297 Ru\n0.666667 0.333333 0.834703 Ru\n0.357843 0.178921 0.591377 O\n0.821079 0.642157 0.908623 O\n0.821079 0.178921 0.908623 O\n0.982577 0.491289 0.750000 O\n0.178921 0.821079 0.091377 O\n0.508711 0.017423 0.750000 O\n0.178921 0.357843 0.408623 O\n0.491289 0.982577 0.250000 O\n0.357843 0.178921 0.908623 O\n0.017423 0.508711 0.250000 O\n0.491289 0.508711 0.250000 O\n0.642157 0.821079 0.408623 O\n0.642157 0.821079 0.091377 O\n0.508711 0.491289 0.750000 O\n0.178921 0.357843 0.091377 O\n0.821079 0.178921 0.591377 O\n0.821079 0.642157 0.591377 O\n0.178921 0.821079 0.408623 O\n",
"nsites": 30,
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"elements": [
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"volume": 460.36899688596077,
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"formula_full": "Ba6 Eu2 Ru4 O18",
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"updated_at": "2021-11-28T01:36:16.622000Z",
"spacegroup": 194
},
{
"id": "mp-25395",
"created_at": "2022-09-04T14:43:40.915293Z",
"structure_string": "Li4 Mn2 P2 O8 F2\n1.0\n5.441265 0.000000 0.000000\n-0.424534 5.431588 0.000000\n-2.310210 -2.510061 6.745587\nLi Mn P O F\n4 2 2 8 2\ndirect\n0.184946 0.550493 0.131688 Li\n0.511067 0.154221 0.857509 Li\n0.485674 0.963154 0.477997 Li\n0.777081 0.452699 0.712416 Li\n0.009044 0.997843 0.015674 Mn\n0.986129 0.995555 0.500337 Mn\n0.659671 0.378142 0.259329 P\n0.344314 0.625504 0.768135 P\n0.714242 0.248150 0.421036 O\n0.275978 0.796503 0.634757 O\n0.326029 0.327875 0.655192 O\n0.147636 0.646736 0.883460 O\n0.865462 0.337714 0.153129 O\n0.636320 0.728774 0.902853 O\n0.656569 0.672963 0.356471 O\n0.383193 0.252460 0.092733 O\n0.810256 0.109089 0.744479 F\n0.154270 0.893758 0.274214 F\n",
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"elements": [
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],
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"formula_full": "Li4 Mn2 P2 O8 F2",
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{
"id": "mp-1178164",
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"structure_string": "K5 W15 O45\n1.0\n3.880867 0.000000 0.000000\n0.000000 7.523169 0.000000\n0.000000 3.745281 32.543956\nK W O\n5 15 45\ndirect\n0.110491 0.404543 0.699975 K\n0.092524 0.796931 0.898604 K\n0.092524 0.203069 0.101396 K\n0.110491 0.595457 0.300025 K\n0.909586 0.000000 0.500000 K\n0.508100 0.903802 0.699351 W\n0.501716 0.601844 0.799535 W\n0.500843 0.301932 0.899466 W\n0.500933 0.101406 0.799545 W\n0.497075 0.500000 0.000000 W\n0.499804 0.000000 0.000000 W\n0.500843 0.698068 0.100534 W\n0.501716 0.398156 0.200465 W\n0.500933 0.898594 0.200455 W\n0.508100 0.096198 0.300649 W\n0.502382 0.300331 0.399949 W\n0.496729 0.800629 0.399442 W\n0.494996 0.500000 0.500000 W\n0.502382 0.699669 0.600051 W\n0.496729 0.199371 0.600558 W\n0.500759 0.442614 0.616003 O\n0.501665 0.738782 0.657518 O\n0.503596 0.107548 0.657924 O\n0.004767 0.900935 0.699372 O\n0.502229 0.696708 0.741327 O\n0.498827 0.357851 0.783358 O\n0.001257 0.603654 0.798656 O\n0.502551 0.065821 0.741070 O\n0.500893 0.845772 0.816049 O\n0.500808 0.509621 0.856880 O\n0.000085 0.304635 0.900054 O\n0.000624 0.100588 0.799422 O\n0.499015 0.139554 0.857988 O\n0.498959 0.468973 0.941249 O\n0.496782 0.245671 0.015293 O\n0.996874 0.500000 0.000000 O\n0.498134 0.095784 0.942010 O\n0.496782 0.754329 0.984707 O\n0.998233 0.000000 0.000000 O\n0.498959 0.531027 0.058751 O\n0.498134 0.904216 0.057990 O\n0.000085 0.695365 0.099946 O\n0.500808 0.490379 0.143120 O\n0.001257 0.396346 0.201344 O\n0.499015 0.860446 0.142012 O\n0.502229 0.303292 0.258673 O\n0.498827 0.642149 0.216642 O\n0.000624 0.899412 0.200578 O\n0.500893 0.154228 0.183951 O\n0.501665 0.261218 0.342482 O\n0.502551 0.934179 0.258930 O\n0.000773 0.300037 0.399563 O\n0.004767 0.099065 0.300628 O\n0.500759 0.557386 0.383997 O\n0.503596 0.892452 0.342076 O\n0.997214 0.800904 0.399448 O\n0.500570 0.335574 0.457330 O\n0.496557 0.706284 0.457860 O\n0.502082 0.041530 0.415531 O\n0.996716 0.500000 0.500000 O\n0.496557 0.293716 0.542140 O\n0.500570 0.664426 0.542670 O\n0.000773 0.699963 0.600437 O\n0.502082 0.958470 0.584469 O\n0.997214 0.199096 0.600552 O\n",
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{
"id": "mp-1076796",
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"structure_string": "Sr5 Ca3 Mn4 Fe4 O24\n1.0\n5.494466 5.494627 0.000000\n-5.494466 5.494627 0.000000\n0.000000 0.000304 7.754297\nSr Ca Mn Fe O\n5 3 4 4 24\ndirect\n0.749059 0.251015 0.250734 Sr\n0.250954 0.250954 0.250664 Sr\n0.749038 0.749038 0.250603 Sr\n0.251015 0.749059 0.250734 Sr\n0.748989 0.748989 0.749313 Sr\n0.748615 0.251289 0.748985 Ca\n0.251373 0.251373 0.749043 Ca\n0.251289 0.748615 0.748985 Ca\n0.499422 0.000799 0.501722 Mn\n0.499387 0.499387 0.997632 Mn\n0.000799 0.499422 0.501722 Mn\n0.499494 0.499494 0.501545 Mn\n0.000782 0.000782 0.997796 Fe\n0.499469 0.000600 0.998087 Fe\n0.000609 0.000609 0.501731 Fe\n0.000600 0.499469 0.998087 Fe\n0.000765 0.246982 0.993889 O\n0.499321 0.253725 0.993674 O\n0.000665 0.253762 0.506453 O\n0.499553 0.250938 0.507195 O\n0.002767 0.753239 0.995728 O\n0.497064 0.746152 0.995786 O\n0.002921 0.746183 0.504178 O\n0.496555 0.748989 0.504346 O\n0.000732 0.000732 0.246591 O\n0.499466 0.000627 0.253903 O\n0.002564 0.002564 0.752868 O\n0.497173 0.002728 0.746336 O\n0.000627 0.499466 0.253903 O\n0.499575 0.499575 0.251093 O\n0.002728 0.497173 0.746336 O\n0.496662 0.496662 0.749092 O\n0.753239 0.002767 0.995728 O\n0.246982 0.000765 0.993889 O\n0.746183 0.002921 0.504178 O\n0.253762 0.000665 0.506453 O\n0.746152 0.497064 0.995786 O\n0.253725 0.499321 0.993674 O\n0.748989 0.496555 0.504346 O\n0.250938 0.499553 0.507195 O\n",
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{
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"structure_string": "Tc1 Ir1 Os1\n1.0\n0.000000 2.951238 2.951238\n2.951238 0.000000 2.951238\n2.951238 2.951238 0.000000\nTc Ir Os\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Tc\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Os\n",
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{
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{
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"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
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"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
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{
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"structure_string": "K2 Na1 Ce1 F6\n1.0\n6.448923 0.000382 0.000269\n3.224792 5.584478 0.000410\n3.224792 1.861880 5.264950\nK Na Ce F\n2 1 1 6\ndirect\n0.250009 0.250002 0.250002 K\n0.749992 0.749998 0.749998 K\n0.500000 0.500000 0.500000 Na\n1.000000 0.000000 0.000000 Ce\n0.250183 0.749799 0.250196 F\n0.749817 0.749804 0.250201 F\n0.749817 0.250201 0.749804 F\n0.749817 0.250187 0.250187 F\n0.250183 0.749813 0.749813 F\n0.250183 0.250196 0.749799 F\n",
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}