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{
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{
"id": "mp-763927",
"created_at": "2022-09-04T14:39:10.206234Z",
"structure_string": "V6 O7 F5\n1.0\n4.699204 0.000000 0.000000\n0.093244 5.655402 0.000000\n0.092634 0.527878 7.738932\nV O F\n6 7 5\ndirect\n0.480605 0.848993 0.669037 V\n0.491131 0.493801 0.997165 V\n0.530788 0.169592 0.337839 V\n0.028902 0.326114 0.663459 V\n0.937775 0.663721 0.329112 V\n0.005042 0.004212 0.002609 V\n0.810615 0.375384 0.434985 O\n0.805876 0.697074 0.106418 O\n0.690107 0.201591 0.104722 O\n0.709201 0.858071 0.441484 O\n0.314287 0.131945 0.561440 O\n0.305829 0.792887 0.895895 O\n0.191515 0.295592 0.895760 O\n0.802946 0.037867 0.765797 F\n0.702473 0.537957 0.756430 F\n0.291229 0.471993 0.241077 F\n0.201370 0.958683 0.240654 F\n0.200307 0.634522 0.556115 F\n",
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{
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"structure_string": "Mn4 H8 S4 O16\n1.0\n4.911467 -0.139246 0.000013\n-0.203840 6.019697 -0.000031\n0.000032 -0.000063 12.378465\nMn H S O\n4 8 4 16\ndirect\n0.371852 0.198240 0.275234 Mn\n0.628145 0.801759 0.724764 Mn\n0.128233 0.301717 0.775168 Mn\n0.871763 0.698278 0.224826 Mn\n0.595089 0.424419 0.895728 H\n0.904900 0.075578 0.395731 H\n0.404910 0.575581 0.104272 H\n0.095103 0.924425 0.604270 H\n0.466578 0.238621 0.973279 H\n0.033419 0.261380 0.473282 H\n0.533423 0.761380 0.026722 H\n0.966582 0.738622 0.526719 H\n0.060012 0.795309 0.895252 S\n0.439969 0.704672 0.395252 S\n0.939988 0.204692 0.104748 S\n0.560031 0.295328 0.604749 S\n0.443075 0.483727 0.676538 O\n0.056909 0.016237 0.176532 O\n0.556927 0.516274 0.323463 O\n0.943091 0.983762 0.823468 O\n0.917089 0.585218 0.837468 O\n0.582934 0.914769 0.337468 O\n0.082912 0.414781 0.162532 O\n0.417066 0.085231 0.662532 O\n0.362994 0.795858 0.869580 O\n0.136999 0.704144 0.369579 O\n0.637005 0.204142 0.130420 O\n0.863002 0.295855 0.630421 O\n0.936380 0.818428 0.594136 O\n0.563630 0.681584 0.094141 O\n0.063622 0.181573 0.405865 O\n0.436369 0.318417 0.905859 O\n",
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"elements": [
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],
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"density": 2.7797894736239215,
"density_atomic": 0.08752144122532987,
"volume": 365.62469209817783,
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"formula_full": "Mn4 H8 S4 O16",
"formula_reduced": "MnH2SO4",
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"updated_at": "2021-11-28T01:36:57.478000Z",
"spacegroup": 14
},
{
"id": "mp-1233924",
"created_at": "2022-09-04T14:47:06.174355Z",
"structure_string": "Mg1 Cr2 Cu2 W4 O16\n1.0\n0.051189 -0.000001 -5.104976\n-4.858205 -5.759684 0.080709\n-4.858198 5.759680 0.080710\nMg Cr Cu W O\n1 2 2 4 16\ndirect\n0.749998 0.550336 0.449664 Mg\n0.749982 0.815449 0.184546 Cr\n0.250013 0.180917 0.819089 Cr\n0.749999 0.324172 0.675826 Cu\n0.249991 0.680427 0.319568 Cu\n0.752226 0.307430 0.137985 W\n0.243424 0.672708 0.838735 W\n0.747776 0.862016 0.692570 W\n0.256577 0.161263 0.327293 W\n0.417374 0.700242 0.060557 O\n0.586036 0.294645 0.918061 O\n0.082625 0.939447 0.299759 O\n0.913969 0.081937 0.705355 O\n0.917153 0.803528 0.930110 O\n0.104660 0.192183 0.071544 O\n0.582849 0.069890 0.196472 O\n0.395343 0.928457 0.807818 O\n0.895454 0.565773 0.198267 O\n0.117595 0.436195 0.817009 O\n0.604542 0.801732 0.434226 O\n0.382410 0.182992 0.563807 O\n0.555329 0.603661 0.695585 O\n0.459316 0.398588 0.304832 O\n0.944675 0.304417 0.396340 O\n0.040686 0.695167 0.601411 O\n",
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"formula_full": "Mg1 Cr2 Cu2 W4 O16",
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"energy": -209.40389126,
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},
{
"id": "mp-1306034",
"created_at": "2022-09-04T14:47:17.578795Z",
"structure_string": "Li2 V3 W1 O8\n1.0\n6.211577 0.038449 0.025213\n3.138886 5.239212 -0.013914\n3.137195 1.734307 4.937506\nLi V W O\n2 3 1 8\ndirect\n0.133784 0.127872 0.127793 Li\n0.866215 0.872129 0.872211 Li\n0.000007 0.499996 0.499995 V\n0.499999 0.000002 0.499999 V\n0.499999 0.500004 0.000001 V\n0.500002 0.499997 0.499994 W\n0.272489 0.262146 0.261687 O\n0.262122 0.266677 0.716571 O\n0.261950 0.716892 0.266608 O\n0.718995 0.268184 0.269123 O\n0.281000 0.731822 0.730880 O\n0.738049 0.283107 0.733395 O\n0.737875 0.733319 0.283434 O\n0.727515 0.737854 0.738308 O\n",
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"elements": [
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"density": 4.9677176051231235,
"density_atomic": 0.08752176154773547,
"volume": 159.96021734964992,
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"formula_full": "Li2 V3 W1 O8",
"formula_reduced": "Li2V3WO8",
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"energy": -117.52428922,
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{
"id": "mp-3552",
"created_at": "2022-09-04T14:42:06.866813Z",
"structure_string": "Li8 Si8 O20\n1.0\n4.854432 0.000000 0.000000\n0.000000 5.727560 0.000000\n0.000000 0.000000 14.793703\nLi Si O\n8 8 20\ndirect\n0.690772 0.598793 0.948641 Li\n0.809228 0.901207 0.448641 Li\n0.809228 0.098793 0.051359 Li\n0.690772 0.401207 0.551359 Li\n0.309228 0.401207 0.051359 Li\n0.190772 0.098793 0.551359 Li\n0.190772 0.901207 0.948641 Li\n0.309228 0.598793 0.448641 Li\n0.694174 0.094087 0.851777 Si\n0.805826 0.405913 0.351777 Si\n0.805826 0.594087 0.148223 Si\n0.694174 0.905913 0.648223 Si\n0.305826 0.905913 0.148223 Si\n0.194174 0.594087 0.648223 Si\n0.194174 0.405913 0.851777 Si\n0.305826 0.094087 0.351777 Si\n0.756154 0.000000 0.750000 O\n0.743846 0.500000 0.250000 O\n0.243846 0.000000 0.250000 O\n0.256154 0.500000 0.750000 O\n0.789363 0.923891 0.931648 O\n0.710637 0.576109 0.431648 O\n0.710637 0.423891 0.068352 O\n0.789363 0.076109 0.568352 O\n0.210637 0.076109 0.068352 O\n0.289363 0.423891 0.568352 O\n0.289363 0.576109 0.931648 O\n0.210637 0.923891 0.431648 O\n0.858909 0.349429 0.861364 O\n0.641091 0.150571 0.361364 O\n0.641091 0.849429 0.138636 O\n0.858909 0.650571 0.638636 O\n0.141091 0.650571 0.138636 O\n0.358909 0.849429 0.638636 O\n0.358909 0.150571 0.861364 O\n0.141091 0.349429 0.361364 O\n",
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"elements": [
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"volume": 411.32486597332843,
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"formula_full": "Li8 Si8 O20",
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"energy": -265.98413249,
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"spacegroup": 60
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{
"id": "mp-707247",
"created_at": "2022-09-04T14:45:22.046226Z",
"structure_string": "Na4 Cu1 P6 H8 O22\n1.0\n7.184760 0.000000 0.000000\n1.119447 7.934354 0.000000\n1.776059 0.609649 8.217477\nNa Cu P H O\n4 1 6 8 22\ndirect\n0.643210 0.578678 0.796318 Na\n0.356790 0.421322 0.203682 Na\n0.898401 0.689220 0.406280 Na\n0.101599 0.310780 0.593720 Na\n0.000000 0.000000 0.000000 Cu\n0.558245 0.791599 0.164979 P\n0.441755 0.208401 0.835021 P\n0.783866 0.984691 0.704422 P\n0.216134 0.015309 0.295578 P\n0.662746 0.289479 0.509351 P\n0.337254 0.710521 0.490649 P\n0.768500 0.211808 0.184265 H\n0.231500 0.788192 0.815735 H\n0.742154 0.247269 0.001201 H\n0.257846 0.752731 0.998799 H\n0.030682 0.588723 0.814879 H\n0.969318 0.411277 0.185121 H\n0.960701 0.600403 0.111683 H\n0.039299 0.399597 0.888317 H\n0.532440 0.317954 0.925546 O\n0.467560 0.682046 0.074454 O\n0.764245 0.815691 0.106937 O\n0.235755 0.184309 0.893063 O\n0.569747 0.024510 0.814647 O\n0.430253 0.975490 0.185353 O\n0.537850 0.718925 0.356354 O\n0.462150 0.281075 0.643646 O\n0.927966 0.057729 0.778052 O\n0.072034 0.942271 0.221948 O\n0.815580 0.803364 0.669169 O\n0.184420 0.196636 0.330831 O\n0.766574 0.096801 0.536276 O\n0.233426 0.903199 0.463724 O\n0.777849 0.413354 0.553810 O\n0.222151 0.586646 0.446190 O\n0.614689 0.304448 0.343623 O\n0.385311 0.695552 0.656377 O\n0.841223 0.210403 0.069040 O\n0.158777 0.789597 0.930960 O\n0.972923 0.483707 0.819841 O\n0.027077 0.516293 0.180159 O\n",
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"formula_full": "Na4 Cu1 P6 H8 O22",
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{
"id": "mp-41701",
"created_at": "2022-09-04T14:46:36.762567Z",
"structure_string": "Li2 Co4 P8 H6 O28\n1.0\n6.566854 5.543801 0.000000\n-6.566854 5.543801 0.000000\n0.000000 4.885216 7.532239\nLi Co P H O\n2 4 8 6 28\ndirect\n0.146785 0.863116 0.241906 Li\n0.863116 0.146785 0.741906 Li\n0.092831 0.907810 0.751932 Co\n0.003848 0.501607 0.003615 Co\n0.501607 0.003848 0.503615 Co\n0.907810 0.092831 0.251932 Co\n0.354641 0.786574 0.935509 P\n0.728573 0.822946 0.688709 P\n0.218283 0.644763 0.571582 P\n0.822946 0.728573 0.188709 P\n0.177929 0.270010 0.813103 P\n0.786574 0.354641 0.435509 P\n0.270010 0.177929 0.313103 P\n0.644763 0.218283 0.071582 P\n0.562625 0.764740 0.295595 H\n0.764740 0.562625 0.795595 H\n0.021729 0.528107 0.494422 H\n0.235393 0.440269 0.202327 H\n0.440269 0.235393 0.702327 H\n0.528107 0.021729 0.994422 H\n0.329575 0.896297 0.773027 O\n0.870581 0.932017 0.708659 O\n0.710605 0.921072 0.519900 O\n0.547075 0.765993 0.857673 O\n0.102627 0.668074 0.730318 O\n0.402042 0.778858 0.461947 O\n0.360775 0.877934 0.052024 O\n0.932017 0.870581 0.208659 O\n0.126249 0.643205 0.448090 O\n0.753268 0.646192 0.691610 O\n0.646192 0.753268 0.191610 O\n0.234141 0.452505 0.641822 O\n0.079616 0.289566 0.980422 O\n0.778857 0.402042 0.961947 O\n0.223431 0.598098 0.038282 O\n0.921072 0.710605 0.019900 O\n0.765993 0.547075 0.357673 O\n0.355966 0.248170 0.806388 O\n0.248170 0.355966 0.306388 O\n0.877934 0.360775 0.552024 O\n0.068415 0.130073 0.791437 O\n0.643205 0.126249 0.948090 O\n0.598098 0.223431 0.538282 O\n0.896297 0.329575 0.273027 O\n0.452505 0.234141 0.141822 O\n0.289566 0.079616 0.480422 O\n0.130073 0.068415 0.291437 O\n0.668074 0.102627 0.230318 O\n",
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"formula_full": "Li2 Co4 P8 H6 O28",
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{
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"structure_string": "Li4 Co8 O4 F12\n1.0\n6.092922 0.000000 0.000000\n0.000000 6.092922 0.000000\n0.000000 0.000000 8.617548\nLi Co O F\n4 8 4 12\ndirect\n0.253568 0.505561 0.250155 Li\n0.494439 0.253568 0.000155 Li\n0.505561 0.746432 0.500155 Li\n0.746432 0.494439 0.750155 Li\n0.010606 0.246142 0.984927 Co\n0.989394 0.753858 0.484927 Co\n0.225829 0.255507 0.635772 Co\n0.255507 0.774171 0.885772 Co\n0.246142 0.989394 0.234927 Co\n0.753858 0.010606 0.734927 Co\n0.744493 0.225829 0.385772 Co\n0.774171 0.744493 0.135772 Co\n0.026527 0.755245 0.260564 O\n0.244755 0.026527 0.010564 O\n0.755245 0.973473 0.510564 O\n0.973473 0.244755 0.760564 O\n0.006171 0.265457 0.240359 F\n0.265457 0.993829 0.490359 F\n0.259089 0.495392 0.008128 F\n0.249809 0.517676 0.495126 F\n0.504608 0.259089 0.758128 F\n0.517676 0.750191 0.745126 F\n0.482324 0.249809 0.245126 F\n0.495392 0.740911 0.258128 F\n0.740911 0.504608 0.508128 F\n0.750191 0.482324 0.995126 F\n0.734543 0.006171 0.990359 F\n0.993829 0.734543 0.740359 F\n",
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{
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