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{
"id": "mp-1210736",
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"structure_string": "Lu2 Tl2 W4 O16\n1.0\n5.236352 5.414893 0.000000\n-5.236352 5.414893 0.000000\n0.000000 4.811577 5.694397\nLu Tl W O\n2 2 4 16\ndirect\n0.776414 0.223586 0.750000 Lu\n0.223586 0.776414 0.250000 Lu\n0.202949 0.797051 0.750000 Tl\n0.797051 0.202949 0.250000 Tl\n0.701637 0.691606 0.778679 W\n0.298363 0.308394 0.221321 W\n0.308394 0.298363 0.721321 W\n0.691606 0.701637 0.278679 W\n0.618037 0.760569 0.556944 O\n0.381963 0.239431 0.443056 O\n0.239431 0.381963 0.943056 O\n0.760569 0.618037 0.056944 O\n0.372547 0.058096 0.884417 O\n0.627453 0.941904 0.115583 O\n0.941904 0.627453 0.615583 O\n0.058096 0.372547 0.384417 O\n0.591093 0.369113 0.962722 O\n0.408907 0.630887 0.037278 O\n0.630887 0.408907 0.537278 O\n0.369113 0.591093 0.462722 O\n0.785174 0.959552 0.691476 O\n0.214826 0.040448 0.308524 O\n0.040448 0.214826 0.808524 O\n0.959552 0.785174 0.191476 O\n",
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{
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"structure_string": "Zr8 Pb8 O24\n1.0\n5.978924 0.000000 0.000000\n0.000000 8.317035 0.000000\n0.000000 0.000000 11.945823\nZr Pb O\n8 8 24\ndirect\n0.758178 0.249811 0.875786 Zr\n0.258178 0.750189 0.624214 Zr\n0.241822 0.249811 0.124214 Zr\n0.741822 0.750189 0.375786 Zr\n0.241822 0.750189 0.124214 Zr\n0.741822 0.249811 0.375786 Zr\n0.758178 0.750189 0.875786 Zr\n0.258178 0.249811 0.624214 Zr\n0.304395 0.000000 0.876418 Pb\n0.804395 0.000000 0.623582 Pb\n0.695605 0.000000 0.123582 Pb\n0.195605 0.000000 0.376418 Pb\n0.292460 0.500000 0.871808 Pb\n0.792460 0.500000 0.628192 Pb\n0.707540 0.500000 0.128192 Pb\n0.207540 0.500000 0.371808 Pb\n0.724396 0.000000 0.842743 O\n0.224396 0.000000 0.657257 O\n0.275604 0.000000 0.157257 O\n0.775604 0.000000 0.342743 O\n0.697251 0.500000 0.905748 O\n0.197251 0.500000 0.594252 O\n0.302749 0.500000 0.094252 O\n0.802749 0.500000 0.405748 O\n0.964185 0.281374 0.737600 O\n0.464185 0.718626 0.762400 O\n0.035815 0.281374 0.262400 O\n0.535815 0.718626 0.237600 O\n0.035815 0.718626 0.262400 O\n0.535815 0.281374 0.237600 O\n0.964185 0.718626 0.737600 O\n0.464185 0.281374 0.762400 O\n0.000000 0.200853 0.500000 O\n0.500000 0.799147 0.000000 O\n0.000000 0.799147 0.500000 O\n0.500000 0.200853 0.000000 O\n0.000000 0.232003 0.000000 O\n0.500000 0.767997 0.500000 O\n0.000000 0.767997 0.000000 O\n0.500000 0.232003 0.500000 O\n",
"nsites": 40,
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"elements": [
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"density": 7.747064328868598,
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"volume": 594.0289866900115,
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"formula_full": "Zr8 Pb8 O24",
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},
{
"id": "mp-722181",
"created_at": "2022-09-04T14:42:04.074459Z",
"structure_string": "K2 Li2 S2\n1.0\n2.107959 -3.651092 0.000000\n2.107959 3.651092 0.000000\n0.000000 0.000000 9.068625\nK Li S\n2 2 2\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
"nsites": 6,
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"formula_full": "K2 Li2 S2",
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},
{
"id": "mp-15012",
"created_at": "2022-09-04T14:48:21.950593Z",
"structure_string": "K6 B6 S12\n1.0\n5.402600 -7.883148 0.000000\n5.402600 7.883148 0.000000\n-6.100017 0.000000 7.356759\nK B S\n6 6 12\ndirect\n0.250000 0.702477 0.797523 K\n0.797523 0.250000 0.702477 K\n0.702477 0.797523 0.250000 K\n0.750000 0.297523 0.202477 K\n0.202477 0.750000 0.297523 K\n0.297523 0.202477 0.750000 K\n0.250000 0.364299 0.135701 B\n0.135701 0.250000 0.364299 B\n0.364299 0.135701 0.250000 B\n0.750000 0.635701 0.864299 B\n0.864299 0.750000 0.635701 B\n0.635701 0.864299 0.750000 B\n0.868590 0.631410 0.750000 S\n0.631410 0.750000 0.868590 S\n0.750000 0.868590 0.631410 S\n0.131410 0.368590 0.250000 S\n0.368590 0.250000 0.131410 S\n0.250000 0.131410 0.368590 S\n0.523045 0.976955 0.750000 S\n0.976955 0.750000 0.523045 S\n0.750000 0.523045 0.976955 S\n0.476955 0.023045 0.250000 S\n0.023045 0.250000 0.476955 S\n0.250000 0.476955 0.023045 S\n",
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"volume": 626.6413069551717,
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"updated_at": "2021-11-28T01:39:12.231000Z",
"spacegroup": 167
},
{
"id": "mp-1214073",
"created_at": "2022-09-04T14:43:39.535777Z",
"structure_string": "Cs4 Mn2 H24 Se4 O28\n1.0\n13.427343 0.000000 0.000000\n0.000000 6.761027 0.000000\n0.000000 2.586053 9.299691\nCs Mn H Se O\n4 2 24 4 28\ndirect\n0.637456 0.855140 0.872744 Cs\n0.362544 0.144860 0.127256 Cs\n0.137456 0.144860 0.627256 Cs\n0.862544 0.855140 0.372744 Cs\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.891653 0.803089 0.788750 H\n0.108347 0.196911 0.211250 H\n0.391653 0.196911 0.711250 H\n0.608347 0.803089 0.288750 H\n0.138138 0.806865 0.979215 H\n0.861862 0.193135 0.020785 H\n0.638138 0.193135 0.520785 H\n0.361862 0.806865 0.479215 H\n0.361725 0.417324 0.734402 H\n0.638275 0.582676 0.265598 H\n0.861725 0.582676 0.765598 H\n0.138275 0.417324 0.234402 H\n0.181496 0.516339 0.847967 H\n0.818504 0.483661 0.152033 H\n0.681496 0.483661 0.652033 H\n0.318504 0.516339 0.347967 H\n0.099399 0.575717 0.725095 H\n0.900601 0.424283 0.274905 H\n0.599399 0.424283 0.774905 H\n0.400601 0.575717 0.225095 H\n0.432817 0.820023 0.607134 H\n0.567183 0.179977 0.392866 H\n0.932817 0.179977 0.892866 H\n0.067183 0.820023 0.107134 H\n0.349037 0.755906 0.897605 Se\n0.650963 0.244094 0.102395 Se\n0.849037 0.244094 0.602395 Se\n0.150963 0.755906 0.397605 Se\n0.310065 0.536258 0.863077 O\n0.689935 0.463742 0.136923 O\n0.810065 0.463742 0.636923 O\n0.189935 0.536258 0.363077 O\n0.080162 0.704455 0.545603 O\n0.919838 0.295545 0.454397 O\n0.580162 0.295545 0.954397 O\n0.419838 0.704455 0.045603 O\n0.383163 0.343605 0.662855 O\n0.616837 0.656395 0.337145 O\n0.883163 0.656395 0.837145 O\n0.116837 0.343605 0.162855 O\n0.109963 0.497386 0.826770 O\n0.890037 0.502614 0.173230 O\n0.609963 0.502614 0.673230 O\n0.390037 0.497386 0.326770 O\n0.417590 0.896684 0.760545 O\n0.582410 0.103316 0.239455 O\n0.917590 0.103316 0.739455 O\n0.082410 0.896684 0.260545 O\n0.431448 0.779439 0.515356 O\n0.568552 0.220561 0.484644 O\n0.931448 0.220561 0.984644 O\n0.068552 0.779439 0.015356 O\n0.250693 0.898862 0.917237 O\n0.749307 0.101138 0.082763 O\n0.750693 0.101138 0.582763 O\n0.249307 0.898862 0.417237 O\n",
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],
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"density": 2.811677638615824,
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"formula_full": "Cs4 Mn2 H24 Se4 O28",
"formula_reduced": "Cs2MnH12(SeO7)2",
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"spacegroup": 14
},
{
"id": "mp-740759",
"created_at": "2022-09-04T14:46:26.328907Z",
"structure_string": "Yb19 Mg8 H54\n1.0\n-6.026712 6.026712 6.026712\n6.026712 -6.026712 6.026712\n6.026712 6.026712 -6.026712\nYb Mg H\n19 8 54\ndirect\n0.311546 0.965949 0.654404 Yb\n0.688454 0.034051 0.345596 Yb\n0.311546 0.657142 0.345596 Yb\n0.688454 0.342858 0.654404 Yb\n0.654404 0.311546 0.965949 Yb\n0.345596 0.688454 0.034051 Yb\n0.345596 0.311546 0.657142 Yb\n0.654404 0.688454 0.342858 Yb\n0.965949 0.654404 0.311546 Yb\n0.034051 0.345596 0.688454 Yb\n0.657142 0.345596 0.311546 Yb\n0.342858 0.654404 0.688454 Yb\n0.332870 0.000000 0.332870 Yb\n0.667130 0.000000 0.667130 Yb\n0.332870 0.332870 0.000000 Yb\n0.667130 0.667130 0.000000 Yb\n0.000000 0.332870 0.332870 Yb\n0.000000 0.667130 0.667130 Yb\n0.000000 0.000000 0.000000 Yb\n0.314659 0.000000 0.000000 Mg\n0.000000 0.000000 0.314659 Mg\n0.000000 0.314659 0.000000 Mg\n0.685341 0.685341 0.685341 Mg\n0.685341 0.000000 0.000000 Mg\n0.000000 0.000000 0.685341 Mg\n0.000000 0.685341 0.000000 Mg\n0.314659 0.314659 0.314659 Mg\n0.425390 0.946294 0.144492 H\n0.198198 0.053706 0.479097 H\n0.801802 0.280899 0.855508 H\n0.574610 0.719101 0.520903 H\n0.144492 0.425390 0.946294 H\n0.479097 0.198198 0.053706 H\n0.855508 0.801802 0.280899 H\n0.520903 0.574610 0.719101 H\n0.946294 0.144492 0.425390 H\n0.053706 0.479097 0.198198 H\n0.280899 0.855508 0.801802 H\n0.719101 0.520903 0.574610 H\n0.574610 0.053706 0.855508 H\n0.801802 0.946294 0.520903 H\n0.198198 0.719101 0.144492 H\n0.425390 0.280899 0.479097 H\n0.855508 0.574610 0.053706 H\n0.520903 0.801802 0.946294 H\n0.144492 0.198198 0.719101 H\n0.479097 0.425390 0.280899 H\n0.053706 0.855508 0.574610 H\n0.946294 0.520903 0.801802 H\n0.719101 0.144492 0.198198 H\n0.280899 0.479097 0.425390 H\n0.398470 0.217531 0.819061 H\n0.601530 0.782469 0.180939 H\n0.398470 0.579409 0.180939 H\n0.601530 0.420591 0.819061 H\n0.819061 0.398470 0.217531 H\n0.180939 0.601530 0.782469 H\n0.180939 0.398470 0.579409 H\n0.819061 0.601530 0.420591 H\n0.217531 0.819061 0.398470 H\n0.782469 0.180939 0.601530 H\n0.579409 0.180939 0.398470 H\n0.420591 0.819061 0.601530 H\n0.170828 0.062356 0.891529 H\n0.829172 0.937644 0.108471 H\n0.170828 0.279299 0.108471 H\n0.829172 0.720701 0.891529 H\n0.891529 0.170828 0.062356 H\n0.108471 0.829172 0.937644 H\n0.108471 0.170828 0.279299 H\n0.891529 0.829172 0.720701 H\n0.062356 0.891529 0.170828 H\n0.937644 0.108471 0.829172 H\n0.279299 0.108471 0.170828 H\n0.720701 0.891529 0.829172 H\n0.617207 0.500000 0.117207 H\n0.382793 0.500000 0.882793 H\n0.117207 0.617207 0.500000 H\n0.882793 0.382793 0.500000 H\n0.500000 0.117207 0.617207 H\n0.500000 0.882793 0.382793 H\n",
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"formula_full": "Yb19 Mg8 H54",
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},
{
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"structure_string": "Li3 V1 O3 F2\n1.0\n3.903707 0.001283 -0.019510\n1.954033 4.809228 0.159328\n-0.028500 2.333629 5.575080\nLi V O F\n3 1 3 2\ndirect\n0.254352 0.491891 0.675874 Li\n0.677099 0.640636 0.896826 Li\n0.738554 0.519712 0.353574 Li\n0.036715 0.015334 0.978370 V\n0.111427 0.760845 0.848902 O\n0.494564 0.983505 0.021125 O\n0.817458 0.366945 0.720797 O\n0.161809 0.661156 0.330833 F\n0.854284 0.267451 0.179953 F\n",
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},
{
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"structure_string": "Li4 Ni4 B4 O12\n1.0\n-0.134953 -0.187563 5.146404\n3.985523 7.895076 -0.209857\n-3.896202 3.679397 2.648256\nLi Ni B O\n4 4 4 12\ndirect\n0.493984 0.883629 0.683139 Li\n0.993819 0.383696 0.683808 Li\n0.506177 0.116301 0.316194 Li\n0.006011 0.616370 0.316869 Li\n0.446873 0.210353 0.750185 Ni\n0.053156 0.289645 0.249775 Ni\n0.947179 0.710156 0.750668 Ni\n0.552796 0.789833 0.249342 Ni\n0.941344 0.033163 0.744986 B\n0.441371 0.533158 0.745216 B\n0.058629 0.966844 0.254788 B\n0.558654 0.466838 0.255015 B\n0.358912 0.674764 0.663048 O\n0.858662 0.174792 0.663167 O\n0.641350 0.325209 0.336826 O\n0.141083 0.825237 0.336967 O\n0.736929 0.889997 0.847343 O\n0.237030 0.390046 0.847711 O\n0.262981 0.109955 0.152279 O\n0.763068 0.610009 0.152657 O\n0.225307 0.030609 0.707111 O\n0.725227 0.530583 0.707620 O\n0.774770 0.969421 0.292390 O\n0.274683 0.469388 0.292897 O\n",
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