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{
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"spacegroup": 1
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{
"id": "mp-2849",
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"formula_full": "U3 S6",
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},
{
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"created_at": "2022-09-04T14:48:08.836490Z",
"structure_string": "Y4 Ge2 O10\n1.0\n2.602038 5.876503 0.000000\n-2.602038 5.876503 0.000000\n0.000000 2.904389 6.752464\nY Ge O\n4 2 10\ndirect\n0.377731 0.327411 0.785569 Y\n0.327411 0.377731 0.285569 Y\n0.672589 0.622269 0.714431 Y\n0.622269 0.672589 0.214431 Y\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.218378 0.622641 0.974613 O\n0.622641 0.218378 0.474613 O\n0.005626 0.669360 0.626925 O\n0.330640 0.994374 0.873075 O\n0.669360 0.005626 0.126925 O\n0.994374 0.330640 0.373075 O\n0.377359 0.781622 0.525387 O\n0.843862 0.156138 0.750000 O\n0.781622 0.377359 0.025387 O\n0.156138 0.843862 0.250000 O\n",
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},
{
"id": "mp-1189635",
"created_at": "2022-09-04T14:48:06.183850Z",
"structure_string": "Zn3 Sn3 Se9 N1 O4\n1.0\n7.636847 0.000000 0.000000\n-0.778007 7.805969 0.000000\n-3.259793 -3.078324 9.199136\nZn Sn Se N O\n3 3 9 1 4\ndirect\n0.289307 0.766752 0.310603 Zn\n0.901516 0.814449 0.945224 Zn\n0.119557 0.283628 0.598036 Zn\n0.601724 0.516826 0.545672 Sn\n0.320535 0.202371 0.085120 Sn\n0.724634 0.577025 0.200234 Sn\n0.978268 0.829845 0.207368 Se\n0.414149 0.176862 0.414061 Se\n0.712730 0.507953 0.809909 Se\n0.240149 0.847609 0.942438 Se\n0.918072 0.594618 0.489407 Se\n0.394121 0.748881 0.549727 Se\n0.667473 0.241360 0.053765 Se\n0.992594 0.287595 0.828832 Se\n0.472332 0.804082 0.160216 Se\n0.867978 0.044403 0.912971 N\n0.303662 0.167878 0.541656 O\n0.925478 0.134875 0.659553 O\n0.971990 0.379189 0.450627 O\n0.177860 0.417860 0.812200 O\n",
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"density": 4.060601257244171,
"density_atomic": 0.036470527433206786,
"volume": 548.3880110214637,
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"formula_full": "Zn3 Sn3 Se9 N1 O4",
"formula_reduced": "Zn3Sn3Se9NO4",
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{
"id": "mp-181",
"created_at": "2022-09-04T14:47:59.626391Z",
"structure_string": "K3 Ga9\n1.0\n-3.179423 3.179423 7.483472\n3.179423 -3.179423 7.483472\n3.179423 3.179423 -7.483472\nK Ga\n3 9\ndirect\n0.126662 0.626662 0.500000 K\n0.373338 0.873338 0.500000 K\n0.000000 0.000000 0.000000 K\n0.778169 0.572330 0.794162 Ga\n0.015993 0.221831 0.794162 Ga\n0.697774 0.392377 0.305397 Ga\n0.607623 0.913021 0.305397 Ga\n0.607623 0.302226 0.694603 Ga\n0.086979 0.392377 0.694603 Ga\n0.778169 0.984007 0.205838 Ga\n0.427670 0.221831 0.205838 Ga\n0.500000 0.500000 0.000000 Ga\n",
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"elements": [
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],
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"density": 4.087239819342063,
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"volume": 302.593609989588,
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"formula_full": "K3 Ga9",
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"spacegroup": 119
},
{
"id": "mp-1798",
"created_at": "2022-09-04T14:48:05.086325Z",
"structure_string": "Ce1 Mg3\n1.0\n0.000000 3.693053 3.693053\n3.693053 0.000000 3.693053\n3.693053 3.693053 0.000000\nCe Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"volume": 100.73644413942411,
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{
"id": "mp-30474",
"created_at": "2022-09-04T14:48:00.259385Z",
"structure_string": "Ca22 Ga14\n1.0\n0.000000 8.057269 8.057269\n8.057269 0.000000 8.057269\n8.057269 8.057269 0.000000\nCa Ga\n22 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.129609 0.129609 0.129609 Ca\n0.388826 0.870391 0.870391 Ca\n0.870391 0.388826 0.870391 Ca\n0.870391 0.870391 0.388826 Ca\n0.129609 0.611174 0.129609 Ca\n0.129609 0.129609 0.611174 Ca\n0.611174 0.129609 0.129609 Ca\n0.870391 0.870391 0.870391 Ca\n0.500000 0.834943 0.500000 Ca\n0.834943 0.500000 0.500000 Ca\n0.500000 0.834943 0.165057 Ca\n0.165057 0.500000 0.834943 Ca\n0.834943 0.500000 0.165057 Ca\n0.500000 0.500000 0.834943 Ca\n0.165057 0.834943 0.500000 Ca\n0.500000 0.165057 0.834943 Ca\n0.500000 0.500000 0.165057 Ca\n0.834943 0.165057 0.500000 Ca\n0.165057 0.500000 0.500000 Ca\n0.500000 0.165057 0.500000 Ca\n0.219168 0.780832 0.219168 Ga\n0.219168 0.780832 0.780832 Ga\n0.780832 0.219168 0.219168 Ga\n0.780832 0.780832 0.219168 Ga\n0.219168 0.219168 0.780832 Ga\n0.780832 0.219168 0.780832 Ga\n0.309388 0.309387 0.309387 Ga\n0.928162 0.690613 0.690613 Ga\n0.690613 0.928162 0.690613 Ga\n0.690613 0.690613 0.928162 Ga\n0.309387 0.071838 0.309387 Ga\n0.309387 0.309387 0.071838 Ga\n0.071838 0.309387 0.309387 Ga\n0.690613 0.690613 0.690612 Ga\n",
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"volume": 1046.1490990960003,
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"formula_full": "Ca22 Ga14",
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"spacegroup": 225
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{
"id": "mp-775205",
"created_at": "2022-09-04T14:47:59.501723Z",
"structure_string": "Li12 Mn4 P8 H4 O32\n1.0\n-2.276739 6.193602 4.668286\n-2.140372 -6.384862 4.573279\n8.016228 -0.126265 4.925001\nLi Mn P H O\n12 4 8 4 32\ndirect\n0.250275 0.750133 0.999923 Li\n0.750253 0.250136 0.999905 Li\n0.500169 0.000034 0.499868 Li\n0.000359 0.500172 0.499861 Li\n0.628835 0.869205 0.123378 Li\n0.128798 0.369120 0.123281 Li\n0.878876 0.119181 0.623270 Li\n0.378769 0.619179 0.623389 Li\n0.121202 0.880587 0.376737 Li\n0.621194 0.380650 0.376653 Li\n0.371141 0.130590 0.876820 Li\n0.871242 0.630567 0.876704 Li\n0.499950 0.500171 0.000003 Mn\n0.749915 0.750111 0.500224 Mn\n0.999947 0.000159 0.999995 Mn\n0.250018 0.250151 0.500029 Mn\n0.355214 0.105732 0.181259 P\n0.855163 0.605696 0.181329 P\n0.605119 0.355661 0.681363 P\n0.105221 0.855705 0.681292 P\n0.394639 0.644341 0.318861 P\n0.894667 0.144328 0.318856 P\n0.644694 0.894344 0.818829 P\n0.144603 0.394388 0.818805 P\n0.124545 0.624753 0.249465 H\n0.624685 0.124835 0.249648 H\n0.374717 0.874849 0.749644 H\n0.874430 0.374713 0.749388 H\n0.342315 0.285210 0.125677 O\n0.842331 0.785163 0.125700 O\n0.592302 0.535139 0.625741 O\n0.092355 0.035179 0.625687 O\n0.407862 0.464869 0.374352 O\n0.907814 0.964858 0.374376 O\n0.657849 0.714876 0.874352 O\n0.157819 0.214916 0.874343 O\n0.544999 0.085471 0.148637 O\n0.044991 0.585434 0.148681 O\n0.794965 0.335428 0.648712 O\n0.295000 0.835479 0.648637 O\n0.205086 0.664533 0.351566 O\n0.705054 0.164496 0.351537 O\n0.455099 0.914519 0.851525 O\n0.955075 0.414521 0.851594 O\n0.237701 0.974127 0.102066 O\n0.737598 0.474099 0.102203 O\n0.487633 0.224066 0.602185 O\n0.987609 0.724053 0.602212 O\n0.512528 0.775987 0.397826 O\n0.012480 0.275996 0.397839 O\n0.762570 0.026033 0.897744 O\n0.262574 0.526067 0.897690 O\n0.433498 0.676169 0.153869 O\n0.933456 0.176045 0.153863 O\n0.683468 0.926107 0.653831 O\n0.183436 0.426100 0.653793 O\n0.316437 0.073869 0.346193 O\n0.816500 0.573920 0.346260 O\n0.566440 0.323869 0.846295 O\n0.066516 0.823914 0.846235 O\n",
"nsites": 60,
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"formula_full": "Li12 Mn4 P8 H4 O32",
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"energy": -425.57891191,
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"spacegroup": 2
},
{
"id": "mp-13351",
"created_at": "2022-09-04T14:48:00.071232Z",
"structure_string": "Rb2 U2 Ag2 Se6\n1.0\n2.137920 -7.715265 0.000000\n2.137920 7.715265 0.000000\n0.000000 0.000000 10.920696\nRb U Ag Se\n2 2 2 6\ndirect\n0.746057 0.253943 0.250000 Rb\n0.253943 0.746057 0.750000 Rb\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.541387 0.458613 0.750000 Ag\n0.458613 0.541387 0.250000 Ag\n0.621902 0.378098 0.539672 Se\n0.378098 0.621902 0.460328 Se\n0.378098 0.621902 0.039672 Se\n0.937163 0.062837 0.750000 Se\n0.062837 0.937163 0.250000 Se\n0.621902 0.378098 0.960328 Se\n",
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"volume": 360.26544708792545,
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"formula_full": "Rb2 U2 Ag2 Se6",
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{
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],
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"formula_full": "K1 Gd1 Ti4 O12",
"formula_reduced": "KGdTi4O12",
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},
{
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"created_at": "2022-09-04T14:48:10.380614Z",
"structure_string": "Nb4 Fe4 O16\n1.0\n5.102950 0.000000 0.000000\n0.000000 5.699097 0.000000\n0.000000 0.000000 9.457964\nNb Fe O\n4 4 16\ndirect\n0.771189 0.081040 0.872899 Nb\n0.271189 0.918960 0.127101 Nb\n0.271189 0.418960 0.372899 Nb\n0.771189 0.581040 0.627101 Nb\n0.249466 0.424064 0.879298 Fe\n0.749466 0.575936 0.120702 Fe\n0.749466 0.075936 0.379298 Fe\n0.249466 0.924064 0.620702 Fe\n0.075699 0.643349 0.740583 O\n0.577794 0.884662 0.740024 O\n0.075699 0.143349 0.759417 O\n0.577794 0.384662 0.759976 O\n0.417350 0.136795 0.990425 O\n0.907708 0.362600 0.984390 O\n0.917350 0.863205 0.009575 O\n0.407708 0.637400 0.015610 O\n0.077794 0.615338 0.240024 O\n0.575699 0.856651 0.240583 O\n0.077794 0.115338 0.259976 O\n0.575699 0.356651 0.259417 O\n0.407708 0.137400 0.484390 O\n0.917350 0.363205 0.490425 O\n0.417350 0.636795 0.509575 O\n0.907708 0.862600 0.515610 O\n",
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},
{
"id": "mp-1211306",
"created_at": "2022-09-04T14:48:06.476907Z",
"structure_string": "K2 Sm2 Mo4 O16\n1.0\n5.287321 5.445400 0.000000\n-5.287321 5.445400 0.000000\n0.000000 5.205004 5.903678\nK Sm Mo O\n2 2 4 16\ndirect\n0.200296 0.799704 0.750000 K\n0.799704 0.200296 0.250000 K\n0.770534 0.229466 0.750000 Sm\n0.229466 0.770534 0.250000 Sm\n0.693458 0.696915 0.760753 Mo\n0.306542 0.303085 0.239247 Mo\n0.303085 0.306542 0.739247 Mo\n0.696915 0.693458 0.260753 Mo\n0.613909 0.767458 0.562361 O\n0.386091 0.232542 0.437639 O\n0.232542 0.386091 0.937639 O\n0.767458 0.613909 0.062361 O\n0.384461 0.070971 0.871420 O\n0.615539 0.929029 0.128580 O\n0.929029 0.615539 0.628580 O\n0.070971 0.384461 0.371420 O\n0.583250 0.368321 0.973271 O\n0.416750 0.631679 0.026729 O\n0.631679 0.416750 0.526729 O\n0.368321 0.583250 0.473271 O\n0.793797 0.949502 0.690452 O\n0.206203 0.050498 0.309548 O\n0.050498 0.206203 0.809548 O\n0.949502 0.793797 0.190452 O\n",
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],
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"density": 4.975803396894785,
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"volume": 339.9524085722212,
"volume_molar": 8.53017190051228,
"formula_full": "K2 Sm2 Mo4 O16",
"formula_reduced": "KSm(MoO4)2",
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}
]
}