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{
"id": "mp-1206244",
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"structure_string": "Lu2 O4\n1.0\n3.545131 0.000000 0.000000\n0.000000 4.128944 0.000000\n0.000000 1.880071 5.719473\nLu O\n2 4\ndirect\n0.250000 0.169203 0.184599 Lu\n0.750000 0.830797 0.815401 Lu\n0.250000 0.815386 0.553895 O\n0.750000 0.184614 0.446105 O\n0.250000 0.731358 0.048304 O\n0.750000 0.268642 0.951696 O\n",
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{
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"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n11.938355 0.000000 0.000000\n0.000000 3.483075 0.000000\n0.000000 0.000000 12.242380\nTa Cr Ag S\n2 6 4 16\ndirect\n0.847685 0.750000 0.284407 Ta\n0.652315 0.250000 0.784407 Ta\n0.107917 0.250000 0.078332 Cr\n0.896969 0.750000 0.924399 Cr\n0.392083 0.750000 0.578332 Cr\n0.603031 0.250000 0.424399 Cr\n0.158337 0.250000 0.703702 Cr\n0.341663 0.750000 0.203702 Cr\n0.145308 0.750000 0.414329 Ag\n0.876851 0.250000 0.587549 Ag\n0.354692 0.250000 0.914329 Ag\n0.623149 0.750000 0.087549 Ag\n0.053801 0.750000 0.616982 S\n0.953377 0.250000 0.376199 S\n0.446199 0.250000 0.116982 S\n0.546623 0.750000 0.876199 S\n0.033095 0.250000 0.888005 S\n0.962094 0.750000 0.119215 S\n0.466905 0.750000 0.388005 S\n0.537906 0.250000 0.619215 S\n0.207411 0.250000 0.251506 S\n0.798266 0.750000 0.749092 S\n0.292589 0.750000 0.751506 S\n0.701734 0.250000 0.249092 S\n0.231613 0.750000 0.041522 S\n0.763982 0.250000 0.964760 S\n0.268387 0.250000 0.541522 S\n0.736018 0.750000 0.464760 S\n",
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"updated_at": "2021-11-28T01:34:26.603000Z",
"spacegroup": 31
},
{
"id": "mp-561149",
"created_at": "2022-09-04T14:39:18.967104Z",
"structure_string": "Ce6 O9\n1.0\n1.852379 7.218284 0.000000\n-1.852379 7.218284 0.000000\n0.000000 1.596446 8.840745\nCe O\n6 9\ndirect\n0.633372 0.633372 0.510370 Ce\n0.688775 0.688775 0.861025 Ce\n0.366628 0.366628 0.489630 Ce\n0.967089 0.967089 0.814132 Ce\n0.032911 0.032911 0.185868 Ce\n0.311225 0.311225 0.138975 Ce\n0.201958 0.201958 0.373315 O\n0.872082 0.872082 0.285567 O\n0.472712 0.472712 0.658595 O\n0.798042 0.798042 0.626685 O\n0.823426 0.823426 0.971544 O\n0.176574 0.176574 0.028456 O\n0.527288 0.527288 0.341405 O\n0.500000 0.500000 0.000000 O\n0.127918 0.127918 0.714433 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Ce-O",
"density": 6.9161788554818875,
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"volume": 236.41916208077396,
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"formula_full": "Ce6 O9",
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"energy": -136.05108617,
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"spacegroup": 12
},
{
"id": "mp-780477",
"created_at": "2022-09-04T14:39:21.449858Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n6.388721 5.834385 0.000000\n-6.388721 5.834385 0.000000\n0.000000 2.573252 5.788741\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.998310 0.001690 0.500000 Li\n0.710668 0.289332 0.000000 Li\n0.500525 0.502018 0.247020 Li\n0.497982 0.499475 0.752980 Li\n0.288961 0.711039 0.500000 Li\n0.003915 0.996085 0.000000 Li\n0.625305 0.942293 0.880061 Mn\n0.057707 0.374695 0.119939 Mn\n0.943006 0.622292 0.391586 V\n0.377708 0.056994 0.608414 V\n0.712997 0.287003 0.500000 P\n0.865645 0.665316 0.886097 P\n0.660827 0.861409 0.385546 P\n0.334684 0.134355 0.113903 P\n0.138591 0.339173 0.614454 P\n0.286113 0.713887 0.000000 P\n0.989638 0.655656 0.660999 O\n0.947636 0.609909 0.079764 O\n0.736886 0.171948 0.721891 O\n0.828052 0.263114 0.278109 O\n0.842574 0.841957 0.362106 O\n0.736568 0.461018 0.522774 O\n0.854532 0.850330 0.843964 O\n0.704335 0.548696 0.954765 O\n0.599271 0.952293 0.572913 O\n0.663537 0.985024 0.153120 O\n0.538982 0.263432 0.477226 O\n0.542609 0.701545 0.457414 O\n0.451304 0.295665 0.045235 O\n0.463022 0.738519 0.017424 O\n0.344344 0.010362 0.339001 O\n0.390091 0.052364 0.920236 O\n0.298455 0.457391 0.542586 O\n0.158043 0.157426 0.637894 O\n0.261481 0.536978 0.982576 O\n0.149670 0.145468 0.156036 O\n0.174018 0.740674 0.219119 O\n0.259326 0.825982 0.780881 O\n0.047707 0.400729 0.427087 O\n0.014976 0.336463 0.846880 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1677353114605276,
"density_atomic": 0.09269085117520523,
"volume": 431.54205072938186,
"volume_molar": 6.497017433378495,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -303.62071041,
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"updated_at": "2021-11-28T01:34:35.033000Z",
"spacegroup": 5
},
{
"id": "mp-1202570",
"created_at": "2022-09-04T14:39:21.451652Z",
"structure_string": "Cu16 Ge16 O48\n1.0\n0.000000 -8.694340 0.000000\n-9.836501 0.000000 0.000000\n0.000000 0.000000 -11.941060\nCu Ge O\n16 16 48\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.747879 Cu\n0.000000 0.000000 0.252121 Cu\n0.500000 0.500000 0.252121 Cu\n0.000000 0.000000 0.747879 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.750628 Cu\n0.500000 0.000000 0.249372 Cu\n0.000000 0.500000 0.249372 Cu\n0.500000 0.000000 0.750628 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.749843 0.206284 0.874577 Ge\n0.250157 0.793716 0.874577 Ge\n0.750157 0.706284 0.125423 Ge\n0.249843 0.293716 0.125423 Ge\n0.250157 0.793716 0.125423 Ge\n0.749843 0.206284 0.125423 Ge\n0.249843 0.293716 0.874577 Ge\n0.750157 0.706284 0.874577 Ge\n0.752712 0.206529 0.625035 Ge\n0.247288 0.793471 0.625035 Ge\n0.747288 0.706529 0.374965 Ge\n0.252712 0.293471 0.374965 Ge\n0.247288 0.793471 0.374965 Ge\n0.752712 0.206529 0.374965 Ge\n0.252712 0.293471 0.625035 Ge\n0.747288 0.706529 0.625035 Ge\n0.749607 0.308068 0.000000 O\n0.250393 0.691932 0.000000 O\n0.750393 0.808068 0.000000 O\n0.249607 0.191932 0.000000 O\n0.748358 0.309614 0.749865 O\n0.251642 0.690386 0.749865 O\n0.751642 0.809614 0.250135 O\n0.248358 0.190386 0.250135 O\n0.251642 0.690386 0.250135 O\n0.748358 0.309614 0.250135 O\n0.248358 0.190386 0.749865 O\n0.751642 0.809614 0.749865 O\n0.747651 0.308750 0.500000 O\n0.252349 0.691250 0.500000 O\n0.752349 0.808750 0.500000 O\n0.247651 0.191250 0.500000 O\n0.581228 0.104892 0.874968 O\n0.418772 0.895108 0.874968 O\n0.918772 0.604892 0.125032 O\n0.081228 0.395108 0.125032 O\n0.418772 0.895108 0.125032 O\n0.581228 0.104892 0.125032 O\n0.081228 0.395108 0.874968 O\n0.918772 0.604892 0.874968 O\n0.591669 0.096617 0.625512 O\n0.408331 0.903383 0.625512 O\n0.908331 0.596617 0.374488 O\n0.091669 0.403383 0.374488 O\n0.408331 0.903383 0.374488 O\n0.591669 0.096617 0.374488 O\n0.091669 0.403383 0.625512 O\n0.908331 0.596617 0.625512 O\n0.917302 0.103337 0.873673 O\n0.082698 0.896663 0.873673 O\n0.582698 0.603337 0.126327 O\n0.417302 0.396663 0.126327 O\n0.082698 0.896663 0.126327 O\n0.917302 0.103337 0.126327 O\n0.417302 0.396663 0.873673 O\n0.582698 0.603337 0.873673 O\n0.927272 0.112213 0.624228 O\n0.072728 0.887787 0.624228 O\n0.572728 0.612213 0.375772 O\n0.427272 0.387787 0.375772 O\n0.072728 0.887787 0.375772 O\n0.927272 0.112213 0.375772 O\n0.427272 0.387787 0.624228 O\n0.572728 0.612213 0.624228 O\n",
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},
{
"id": "mp-1179627",
"created_at": "2022-09-04T14:39:26.052016Z",
"structure_string": "Zn16 N32 Cl64\n1.0\n12.813624 0.000000 -0.142605\n0.000000 8.823028 0.000000\n-0.394877 0.000000 37.197112\nZn N Cl\n16 32 64\ndirect\n0.236704 0.059897 0.479557 Zn\n0.236704 0.940103 0.979557 Zn\n0.247639 0.042423 0.721012 Zn\n0.247639 0.957577 0.221012 Zn\n0.650111 0.125127 0.600130 Zn\n0.650111 0.874873 0.100130 Zn\n0.564719 0.983620 0.854195 Zn\n0.564719 0.016380 0.354195 Zn\n0.853251 0.486824 0.011005 Zn\n0.853251 0.513176 0.511005 Zn\n0.773311 0.392120 0.779149 Zn\n0.773311 0.607880 0.279149 Zn\n0.079298 0.495481 0.898032 Zn\n0.079298 0.504519 0.398032 Zn\n0.233994 0.512820 0.598076 Zn\n0.233994 0.487180 0.098076 Zn\n0.126851 0.013012 0.820438 N\n0.126851 0.986988 0.320438 N\n0.089284 0.929097 0.582075 N\n0.089284 0.070903 0.082075 N\n0.813868 0.015279 0.927419 N\n0.813868 0.984721 0.427419 N\n0.825944 -0.005843 0.700278 N\n0.825944 0.005843 0.200278 N\n0.298886 0.968906 0.668435 N\n0.298886 0.031094 0.168434 N\n0.334121 0.078295 0.944395 N\n0.334121 0.921705 0.444395 N\n0.629271 0.062330 0.543223 N\n0.629271 0.937670 0.043223 N\n0.525528 0.951510 0.780983 N\n0.525528 0.048489 0.280983 N\n0.621774 0.502672 0.676219 N\n0.621774 0.497328 0.176219 N\n0.595362 0.499909 0.944444 N\n0.595362 0.500091 0.444444 N\n0.348993 0.538860 0.556381 N\n0.348993 0.461140 0.056381 N\n0.308521 0.531419 0.823179 N\n0.308521 0.468581 0.323179 N\n0.816593 0.571973 0.816748 N\n0.816593 0.428027 0.316748 N\n0.689983 0.540211 0.582775 N\n0.689983 0.459789 0.082775 N\n0.110858 0.509300 0.956496 N\n0.110858 0.490700 0.456496 N\n0.095298 0.422106 0.701548 N\n0.095298 0.577894 0.201548 N\n0.220124 0.967270 0.584999 Cl\n0.220124 0.032730 0.084999 Cl\n0.112228 0.910346 0.489034 Cl\n0.112228 0.089654 0.989034 Cl\n0.329759 0.257573 0.486215 Cl\n0.329759 0.742427 0.986215 Cl\n0.403804 0.778028 0.453721 Cl\n0.403804 0.221972 0.953721 Cl\n0.248901 0.001897 0.831235 Cl\n0.248901 -0.001897 0.331235 Cl\n0.135239 0.872964 0.729325 Cl\n0.135239 0.127036 0.229325 Cl\n0.347391 0.228382 0.729691 Cl\n0.347391 0.771618 0.229691 Cl\n0.473584 0.815414 0.758595 Cl\n0.473584 0.184586 0.258595 Cl\n0.701755 0.019743 0.703013 Cl\n0.701755 0.980257 0.203013 Cl\n0.813361 0.121108 0.604407 Cl\n0.813361 0.878892 0.104407 Cl\n0.611676 0.676553 0.591051 Cl\n0.611676 0.323447 0.091051 Cl\n0.491296 0.133741 0.613444 Cl\n0.491296 0.866259 0.113444 Cl\n0.691618 0.974837 0.941504 Cl\n0.691618 0.025163 0.441504 Cl\n0.814024 0.048666 0.882064 Cl\n0.814024 0.951334 0.382064 Cl\n0.588371 0.748864 0.854402 Cl\n0.588371 0.251136 0.354402 Cl\n0.529082 0.211533 0.863203 Cl\n0.529082 0.788467 0.363203 Cl\n0.713568 0.493288 0.925308 Cl\n0.713568 0.506712 0.425308 Cl\n0.605599 0.553430 0.988760 Cl\n0.605599 0.446570 0.488760 Cl\n0.890736 0.714330 0.003721 Cl\n0.890736 0.285670 0.503721 Cl\n0.825826 0.254817 0.015811 Cl\n0.825826 0.745183 0.515811 Cl\n0.746225 0.515838 0.682790 Cl\n0.746225 0.484162 0.182790 Cl\n0.609975 0.409015 0.772428 Cl\n0.609975 0.590985 0.272428 Cl\n0.861131 0.733182 0.806624 Cl\n0.861131 0.266818 0.306624 Cl\n0.920797 0.297887 0.767621 Cl\n0.920797 0.702113 0.267621 Cl\n0.188640 0.497515 0.805233 Cl\n0.188640 0.502485 0.305233 Cl\n0.305466 0.552610 0.869221 Cl\n0.305466 0.447390 0.369221 Cl\n0.088582 0.258689 0.891886 Cl\n0.088582 0.741311 0.391886 Cl\n0.032199 0.722803 0.890159 Cl\n0.032199 0.277197 0.390159 Cl\n0.114233 0.420049 0.565030 Cl\n0.114233 0.579951 0.065030 Cl\n0.321774 0.585300 0.643466 Cl\n0.321774 0.414700 0.143466 Cl\n0.057238 0.325126 0.666791 Cl\n0.057238 0.674874 0.166791 Cl\n0.053535 0.814559 0.616598 Cl\n0.053535 0.185441 0.116598 Cl\n",
"nsites": 112,
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{
"id": "mp-1403563",
"created_at": "2022-09-04T14:39:24.985465Z",
"structure_string": "Ca1 Cr4 O8\n1.0\n2.969709 -0.000005 0.609127\n1.393264 6.875814 0.751500\n0.081466 0.386348 7.146821\nCa Cr O\n1 4 8\ndirect\n0.413240 0.072696 0.101046 Ca\n0.634123 0.173383 0.558540 Cr\n0.140905 0.503948 0.214332 Cr\n0.833219 0.490424 0.843269 Cr\n0.343379 0.810683 0.502668 Cr\n0.851840 0.670446 0.625978 O\n0.447707 0.325906 0.778779 O\n0.530711 0.657609 0.281027 O\n0.125564 0.319898 0.429137 O\n0.154149 0.013454 0.678424 O\n0.780182 0.335903 0.103861 O\n0.833386 0.975548 0.357876 O\n0.209074 0.626210 0.955709 O\n",
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