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{
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{
"id": "mp-1211930",
"created_at": "2022-09-04T14:39:19.219208Z",
"structure_string": "K4 Ho4 S8 O40\n1.0\n8.235194 0.000000 0.000000\n0.000000 10.051028 0.000000\n0.000000 1.623624 10.805815\nK Ho S O\n4 4 8 40\ndirect\n0.267940 0.910350 0.136285 K\n0.732060 0.089650 0.863715 K\n0.767940 0.589650 0.863715 K\n0.232060 0.410350 0.136285 K\n0.762112 0.967520 0.316620 Ho\n0.237888 0.032480 0.683380 Ho\n0.262112 0.532480 0.683380 Ho\n0.737888 0.467520 0.316620 Ho\n0.646643 0.689835 0.533310 S\n0.353357 0.310165 0.466690 S\n0.146643 0.810165 0.466690 S\n0.853357 0.189835 0.533310 S\n0.773082 0.792555 0.113887 S\n0.226918 0.207445 0.886113 S\n0.273082 0.707445 0.886113 S\n0.726918 0.292555 0.113887 S\n0.622762 0.852832 0.161277 O\n0.377238 0.147168 0.838723 O\n0.122762 0.647168 0.838723 O\n0.877238 0.352832 0.161277 O\n0.911458 0.850941 0.179307 O\n0.088542 0.149059 0.820693 O\n0.411458 0.649059 0.820693 O\n0.588542 0.350941 0.179307 O\n0.983142 0.876138 0.433947 O\n0.016858 0.123862 0.566053 O\n0.483142 0.623862 0.566053 O\n0.516858 0.376138 0.433947 O\n0.612094 0.809628 0.439201 O\n0.387906 0.190372 0.560799 O\n0.112094 0.690372 0.560799 O\n0.887906 0.309628 0.439201 O\n0.286960 0.679069 0.020524 O\n0.713040 0.320931 0.979476 O\n0.786960 0.820931 0.979476 O\n0.213040 0.179069 0.020524 O\n0.475386 0.555693 0.287708 O\n0.524614 0.444307 0.712292 O\n0.975386 0.944307 0.712292 O\n0.024614 0.055693 0.287708 O\n0.725220 0.726136 0.642363 O\n0.274780 0.273864 0.357637 O\n0.225220 0.773864 0.357637 O\n0.774780 0.226136 0.642363 O\n0.746849 0.594042 0.472788 O\n0.253151 0.405958 0.527212 O\n0.246849 0.905958 0.527212 O\n0.753151 0.094042 0.472788 O\n0.773332 0.642097 0.154274 O\n0.226668 0.357903 0.845726 O\n0.273332 0.857903 0.845726 O\n0.726668 0.142097 0.154274 O\n0.516433 0.970272 0.699418 O\n0.483567 0.029728 0.300582 O\n0.016433 0.529728 0.300582 O\n0.983567 0.470272 0.699418 O\n",
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"Ho",
"S",
"O"
],
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"formula_full": "K4 Ho4 S8 O40",
"formula_reduced": "KHo(SO5)2",
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"updated_at": "2021-11-28T01:34:27.743000Z",
"spacegroup": 14
},
{
"id": "mp-30523",
"created_at": "2022-09-04T14:39:15.924602Z",
"structure_string": "Ta24 As8\n1.0\n2.569297 7.405022 0.000000\n-2.569297 7.405022 0.000000\n0.000000 0.163849 14.658018\nTa As\n24 8\ndirect\n0.567547 0.566066 0.170726 Ta\n0.433934 0.432453 0.329274 Ta\n0.432453 0.433934 0.829274 Ta\n0.566066 0.567547 0.670726 Ta\n0.063119 0.085441 0.322850 Ta\n0.914559 0.936881 0.177150 Ta\n0.936881 0.914559 0.677150 Ta\n0.085441 0.063119 0.822850 Ta\n0.500343 0.984294 0.202082 Ta\n0.015706 0.499657 0.297918 Ta\n0.499657 0.015706 0.797918 Ta\n0.984294 0.500343 0.702082 Ta\n0.798947 0.298028 0.994189 Ta\n0.701972 0.201053 0.505811 Ta\n0.201053 0.701972 0.005811 Ta\n0.298028 0.798947 0.494189 Ta\n0.905120 0.412196 0.495697 Ta\n0.587804 0.094880 0.004303 Ta\n0.094880 0.587804 0.504303 Ta\n0.412196 0.905120 0.995697 Ta\n0.023847 0.481817 0.909134 Ta\n0.518183 0.976153 0.590866 Ta\n0.976153 0.518183 0.090866 Ta\n0.481817 0.023847 0.409134 Ta\n0.101847 0.099203 0.641035 As\n0.900797 0.898153 0.858965 As\n0.898153 0.900797 0.358965 As\n0.099203 0.101847 0.141035 As\n0.400579 0.372170 0.655865 As\n0.627830 0.599421 0.844135 As\n0.599421 0.627830 0.344135 As\n0.372170 0.400579 0.155865 As\n",
"nsites": 32,
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"elements": [
"Ta",
"As"
],
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"density": 14.713522010260014,
"density_atomic": 0.05737253889633843,
"volume": 557.7581298575279,
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"formula_full": "Ta24 As8",
"formula_reduced": "Ta3As",
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},
{
"id": "mp-1651415",
"created_at": "2022-09-04T14:46:05.599867Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n6.521208 3.677098 3.329984\n6.521173 -3.677110 -3.329905\n-0.000053 7.355970 -6.661802\nLi Mn P O\n8 4 8 28\ndirect\n0.235184 0.234609 0.999340 Li\n0.736072 0.734407 0.499217 Li\n0.516105 0.014024 0.749937 Li\n0.015567 0.514174 0.249771 Li\n0.985918 0.483924 0.749997 Li\n0.485816 0.984334 0.249708 Li\n0.765272 0.764656 0.999339 Li\n0.265794 0.264162 0.499227 Li\n0.500793 0.499494 0.499948 Mn\n0.243981 0.755960 0.249681 Mn\n0.000323 0.999414 0.003041 Mn\n0.747482 0.252499 0.749045 Mn\n0.675974 0.099061 0.461512 P\n0.175220 0.599828 0.962327 P\n0.599469 0.175319 0.038121 P\n0.099565 0.675350 0.538298 P\n0.901056 0.324100 0.461540 P\n0.400036 0.824767 0.962307 P\n0.824584 0.400459 0.038119 P\n0.324804 0.900504 0.538298 P\n0.842860 0.157239 0.407274 O\n0.342145 0.657782 0.908080 O\n0.657775 0.342135 0.092068 O\n0.158268 0.841848 0.592495 O\n0.437124 0.177586 0.119785 O\n0.937970 0.676872 0.620725 O\n0.678096 0.936932 0.379616 O\n0.177537 0.437488 0.880587 O\n0.822363 0.562735 0.119812 O\n0.323178 0.062219 0.620605 O\n0.063266 0.321884 0.379711 O\n0.562353 0.822495 0.880615 O\n0.251254 0.981611 0.941947 O\n0.752430 0.481135 0.441343 O\n0.482031 0.751575 0.557350 O\n0.981594 0.251905 0.058657 O\n0.691414 0.075524 0.614446 O\n0.190293 0.576942 0.115392 O\n0.576101 0.190417 0.885108 O\n0.074084 0.691931 0.385683 O\n0.924408 0.308681 0.614501 O\n0.422906 0.809699 0.115377 O\n0.809426 0.423928 0.885124 O\n0.308301 0.925690 0.385635 O\n0.248613 0.518148 0.557154 O\n0.747898 0.018270 0.058752 O\n0.018294 0.748481 0.941973 O\n0.519001 0.247806 0.441414 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.07512198750152656,
"volume": 638.9607303590656,
"volume_molar": 8.016482204863953,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
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"energy": -358.05643947000004,
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"updated_at": "2021-11-28T01:37:21.556000Z",
"spacegroup": 44
},
{
"id": "mp-767710",
"created_at": "2022-09-04T14:41:52.575846Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n6.472408 3.652641 0.000000\n-6.472408 3.652641 0.000000\n0.000000 0.573337 11.669465\nLi V P O\n8 4 8 28\ndirect\n0.734380 0.299459 0.493467 Li\n0.299459 0.734380 0.993467 Li\n0.723736 0.276264 0.250000 Li\n0.288004 0.711996 0.250000 Li\n0.711996 0.288004 0.750000 Li\n0.276264 0.723736 0.750000 Li\n0.700541 0.265620 0.006533 Li\n0.265620 0.700541 0.506533 Li\n0.673224 0.665162 0.389341 V\n0.665162 0.673224 0.889341 V\n0.334838 0.326776 0.110659 V\n0.326776 0.334838 0.610659 V\n0.718631 0.926761 0.129627 P\n0.926761 0.718631 0.629627 P\n0.902985 0.674715 0.137769 P\n0.674715 0.902985 0.637769 P\n0.325285 0.097015 0.362231 P\n0.097015 0.325285 0.862231 P\n0.073239 0.281369 0.370373 P\n0.281369 0.073239 0.870373 P\n0.931831 0.909323 0.125057 O\n0.909323 0.931831 0.625057 O\n0.598436 0.828668 0.020465 O\n0.828668 0.598436 0.520465 O\n0.816878 0.582088 0.259491 O\n0.582088 0.816878 0.759491 O\n0.592502 0.797956 0.238543 O\n0.797956 0.592502 0.738543 O\n0.733025 0.542291 0.049428 O\n0.542291 0.733025 0.549428 O\n0.296812 0.883066 0.382991 O\n0.883066 0.296812 0.882991 O\n0.841054 0.202703 0.371540 O\n0.202703 0.841054 0.871540 O\n0.797297 0.158946 0.128460 O\n0.158946 0.797297 0.628460 O\n0.116934 0.703188 0.117009 O\n0.703188 0.116934 0.617009 O\n0.457709 0.266975 0.450572 O\n0.266975 0.457709 0.950572 O\n0.202044 0.407498 0.261457 O\n0.407498 0.202044 0.761457 O\n0.417912 0.183122 0.240509 O\n0.183122 0.417912 0.740509 O\n0.171332 0.401564 0.479535 O\n0.401564 0.171332 0.979535 O\n0.090677 0.068169 0.374943 O\n0.068169 0.090677 0.874943 O\n",
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"formula_full": "Li8 V4 P8 O28",
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"spacegroup": 15
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{
"id": "mp-510285",
"created_at": "2022-09-04T14:47:11.508134Z",
"structure_string": "Ti33 Se12\n1.0\n1.720112 12.799523 0.000000\n-1.720112 12.799523 0.000000\n0.000000 9.007810 17.028337\nTi Se\n33 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.082862 0.082862 0.063308 Ti\n0.917138 0.917138 0.936692 Ti\n0.211324 0.211324 0.070278 Ti\n0.788676 0.788676 0.929722 Ti\n0.801170 0.801170 0.099749 Ti\n0.198830 0.198830 0.900251 Ti\n0.403168 0.403168 0.064754 Ti\n0.596832 0.596832 0.935246 Ti\n0.487609 0.487609 0.125332 Ti\n0.512391 0.512391 0.874668 Ti\n0.597647 0.597647 0.165788 Ti\n0.402353 0.402353 0.834212 Ti\n0.882251 0.882251 0.198529 Ti\n0.117749 0.117749 0.801471 Ti\n0.997303 0.997303 0.246213 Ti\n0.002697 0.002697 0.753787 Ti\n0.117767 0.117767 0.288735 Ti\n0.882233 0.882233 0.711265 Ti\n0.721907 0.721907 0.293662 Ti\n0.278093 0.278093 0.706338 Ti\n0.289342 0.289342 0.345560 Ti\n0.710658 0.710658 0.654440 Ti\n0.854737 0.854737 0.396442 Ti\n0.145263 0.145263 0.603558 Ti\n0.160362 0.160362 0.417179 Ti\n0.839638 0.839638 0.582821 Ti\n0.567996 0.567996 0.428485 Ti\n0.432004 0.432004 0.571515 Ti\n0.976217 0.976217 0.433330 Ti\n0.023783 0.023783 0.566670 Ti\n0.729448 0.729448 0.465601 Ti\n0.270552 0.270552 0.534399 Ti\n0.668406 0.668406 0.009848 Se\n0.331594 0.331594 0.990152 Se\n0.690790 0.690790 0.184986 Se\n0.309210 0.309210 0.815014 Se\n0.303542 0.303542 0.201311 Se\n0.696458 0.696458 0.798689 Se\n0.530893 0.530893 0.320362 Se\n0.469107 0.469107 0.679638 Se\n0.410181 0.410181 0.280748 Se\n0.589819 0.589819 0.719252 Se\n0.390708 0.390708 0.468135 Se\n0.609292 0.609292 0.531865 Se\n",
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"formula_full": "Ti33 Se12",
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{
"id": "mp-766671",
"created_at": "2022-09-04T14:44:43.714106Z",
"structure_string": "Li12 Ni4 P4 C4 O28\n1.0\n6.398829 0.000000 0.000000\n0.051897 8.357440 0.000000\n0.024464 0.806575 9.897363\nLi Ni P C O\n12 4 4 4 28\ndirect\n0.251580 0.901643 0.613169 Li\n0.255930 0.899869 0.119572 Li\n0.498064 0.724967 0.891224 Li\n0.009943 0.725044 0.365830 Li\n0.488605 0.724921 0.364334 Li\n0.744670 0.657058 0.118154 Li\n0.522142 0.277866 0.619464 Li\n0.978035 0.278315 0.619489 Li\n0.527554 0.280871 0.127219 Li\n0.973029 0.279913 0.127327 Li\n0.749617 0.104738 0.888619 Li\n0.748842 0.091171 0.376892 Li\n0.002059 0.730888 0.884810 Ni\n0.749132 0.665716 0.600045 Ni\n0.250450 0.332479 0.897562 Ni\n0.249143 0.333757 0.395573 Ni\n0.245596 0.587674 0.640370 P\n0.252260 0.585092 0.135856 P\n0.753555 0.415220 0.856019 P\n0.749342 0.412360 0.360597 P\n0.755629 0.958811 0.650914 C\n0.754616 0.960701 0.145146 C\n0.244738 0.038870 0.852797 C\n0.249868 0.040221 0.351688 C\n0.747994 0.922752 0.527375 O\n0.232661 0.889198 0.821480 O\n0.760075 0.926423 0.020105 O\n0.763213 0.837777 0.745011 O\n0.250422 0.892065 0.321906 O\n0.753438 0.849799 0.243571 O\n0.060662 0.693572 0.585042 O\n0.436433 0.691796 0.594540 O\n0.059824 0.687869 0.083687 O\n0.440314 0.689388 0.088190 O\n0.756795 0.582145 0.912096 O\n0.231400 0.566899 0.799929 O\n0.747666 0.581890 0.413391 O\n0.245016 0.562414 0.293601 O\n0.752453 0.436491 0.698350 O\n0.250119 0.419015 0.588669 O\n0.750200 0.431539 0.205194 O\n0.251736 0.416014 0.083234 O\n0.938951 0.306485 0.907272 O\n0.563020 0.315503 0.909409 O\n0.561460 0.308396 0.415458 O\n0.937480 0.307829 0.416023 O\n0.254575 0.152405 0.756779 O\n0.751988 0.104116 0.684716 O\n0.249443 0.156704 0.256509 O\n0.249602 0.074151 0.976334 O\n0.748700 0.111194 0.173653 O\n0.249966 0.078006 0.475804 O\n",
"nsites": 52,
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"formula_full": "Li12 Ni4 P4 C4 O28",
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"updated_at": "2021-11-28T01:36:43.207000Z",
"spacegroup": 1
},
{
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