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{
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"results": [
{
"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-771003",
"created_at": "2022-09-04T14:47:11.509466Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n8.727476 0.440413 0.223577\n0.341232 6.777962 -0.032508\n0.114944 -0.022460 5.105617\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.243303 0.515652 0.253067 Na\n0.756641 0.484422 0.746913 Na\n0.090018 0.186347 0.744202 Li\n0.290267 0.057588 0.233534 Li\n0.709713 0.942415 0.766457 Li\n0.909953 0.813646 0.255854 Li\n0.352267 0.768903 0.780045 Mn\n0.648044 0.231268 0.219592 Mn\n0.414420 0.250510 0.720062 P\n0.585541 0.749434 0.279903 P\n0.036973 0.767459 0.724211 C\n0.963021 0.232558 0.275986 C\n0.100981 0.239309 0.357516 O\n0.066116 0.762543 0.970199 O\n0.149361 0.782674 0.549330 O\n0.308067 0.094562 0.831422 O\n0.337138 0.456204 0.806223 O\n0.426570 0.232125 0.414072 O\n0.419391 0.787911 0.181333 O\n0.580589 0.212033 0.818675 O\n0.573488 0.767800 0.585896 O\n0.662854 0.543752 0.193774 O\n0.691870 0.905254 0.168537 O\n0.850623 0.217364 0.450798 O\n0.933843 0.237470 0.029840 O\n0.898949 0.760796 0.642560 O\n",
"nsites": 26,
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"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
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"density": 2.722329672016196,
"density_atomic": 0.08635893530497013,
"volume": 301.06901976249407,
"volume_molar": 6.9733846749421575,
"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -189.77375702,
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"spacegroup": 2
},
{
"id": "mp-1221943",
"created_at": "2022-09-04T14:47:11.518923Z",
"structure_string": "Mg1 Ge1 P2\n1.0\n3.888639 0.000000 0.000000\n0.000000 3.888639 0.000000\n0.000000 0.000000 5.944572\nMg Ge P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.267999 P\n0.500000 0.000000 0.732001 P\n",
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"density": 2.9351933497708336,
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"volume": 89.89092439626779,
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"spacegroup": 115
},
{
"id": "mp-510437",
"created_at": "2022-09-04T14:47:11.521978Z",
"structure_string": "In3 Pd2\n1.0\n2.320826 -4.019788 0.000000\n2.320826 4.019788 0.000000\n0.000000 0.000000 5.585898\nIn Pd\n3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.356663 In\n0.333333 0.666667 0.643337 In\n0.666667 0.333333 0.854582 Pd\n0.333333 0.666667 0.145418 Pd\n",
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"density": 8.879013932429173,
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"volume": 104.22423769399374,
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"formula_full": "In3 Pd2",
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"updated_at": "2021-11-28T01:38:00.345000Z",
"spacegroup": 164
},
{
"id": "mp-1200252",
"created_at": "2022-09-04T14:47:11.525478Z",
"structure_string": "Y4 P16 N4 O48\n1.0\n5.259306 -6.056117 0.000000\n5.259306 6.056117 0.000000\n0.000000 0.000000 17.589615\nY P N O\n4 16 4 48\ndirect\n0.904502 0.529833 0.140054 Y\n0.470167 0.095498 0.359946 Y\n0.095498 0.470167 0.640054 Y\n0.529833 0.904502 0.859946 Y\n0.157522 0.157522 0.500000 P\n0.842478 0.842478 0.000000 P\n0.276699 0.828775 0.516960 P\n0.171225 0.723301 0.983040 P\n0.723301 0.171225 0.016960 P\n0.828775 0.276699 0.483040 P\n0.461772 0.776258 0.656855 P\n0.223742 0.538228 0.843145 P\n0.538228 0.223742 0.156855 P\n0.776258 0.461772 0.343145 P\n0.810628 0.778080 0.696028 P\n0.221920 0.189372 0.803972 P\n0.189372 0.221920 0.196028 P\n0.778080 0.810628 0.303972 P\n0.874083 0.125917 0.750000 P\n0.125917 0.874083 0.250000 P\n0.283300 0.545190 0.367600 N\n0.454810 0.716700 0.132400 N\n0.716700 0.454810 0.867600 N\n0.545190 0.283300 0.632400 N\n0.273432 0.189923 0.433281 O\n0.810077 0.726568 0.066719 O\n0.726568 0.810077 0.933281 O\n0.189923 0.273432 0.566719 O\n0.965280 0.148570 0.472063 O\n0.851430 0.034720 0.027937 O\n0.034720 0.851430 0.972063 O\n0.148570 0.965280 0.527937 O\n0.181283 0.657656 0.530857 O\n0.342344 0.818717 0.969143 O\n0.818717 0.342344 0.030857 O\n0.657656 0.181283 0.469143 O\n0.378974 0.866516 0.445852 O\n0.133484 0.621026 0.054148 O\n0.621026 0.133484 0.945852 O\n0.866516 0.378974 0.554148 O\n0.405073 0.883333 0.587770 O\n0.116667 0.594927 0.912230 O\n0.594927 0.116667 0.087770 O\n0.883333 0.405073 0.412230 O\n0.371030 0.598161 0.656014 O\n0.401839 0.628970 0.843986 O\n0.628970 0.401839 0.156014 O\n0.598161 0.371030 0.343986 O\n0.443353 0.871925 0.729274 O\n0.128075 0.556647 0.770726 O\n0.556647 0.128075 0.229274 O\n0.871925 0.443353 0.270726 O\n0.655583 0.774848 0.635604 O\n0.225152 0.344417 0.864396 O\n0.344417 0.225152 0.135604 O\n0.774848 0.655583 0.364396 O\n0.742760 0.737801 0.774600 O\n0.262199 0.257240 0.725400 O\n0.257240 0.262199 0.274600 O\n0.737801 0.742760 0.225400 O\n0.934366 0.680794 0.659234 O\n0.319206 0.065634 0.840766 O\n0.065634 0.319206 0.159234 O\n0.680794 0.934366 0.340766 O\n0.890269 0.974926 0.690871 O\n0.025074 0.109731 0.809129 O\n0.109731 0.025074 0.190871 O\n0.974926 0.890269 0.309129 O\n0.907013 0.285891 0.705602 O\n0.714109 0.092987 0.794398 O\n0.092987 0.714109 0.205602 O\n0.285891 0.907013 0.294398 O\n",
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"formula_full": "Y4 P16 N4 O48",
"formula_reduced": "YP4NO12",
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"energy": -550.67442931,
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"spacegroup": 20
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{
"id": "mp-1400462",
"created_at": "2022-09-04T14:47:11.540754Z",
"structure_string": "Y2 Ti4 O8\n1.0\n0.000000 4.462764 4.462764\n4.462764 0.000000 4.462764\n4.462764 4.462764 0.000000\nY Ti O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Y\n0.125000 0.125000 0.625000 Ti\n0.125000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.888328 0.335016 0.888328 O\n0.914984 0.361672 0.361672 O\n0.361672 0.361672 0.914984 O\n0.361672 0.361672 0.361672 O\n0.335016 0.888328 0.888328 O\n0.361672 0.914984 0.361672 O\n0.888328 0.888328 0.335016 O\n0.888328 0.888328 0.888328 O\n",
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"density": 4.64519422348505,
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"volume": 177.7631587748972,
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"formula_full": "Y2 Ti4 O8",
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{
"id": "mp-1235023",
"created_at": "2022-09-04T14:47:11.544602Z",
"structure_string": "Li1 Zn2 Fe4 O8\n1.0\n5.412215 0.160089 3.064829\n1.955005 5.049322 3.064829\n0.000000 0.000000 6.129656\nLi Zn Fe O\n1 2 4 8\ndirect\n0.030782 0.030782 0.469218 Li\n0.106733 0.566354 0.663456 Zn\n0.566354 0.106733 0.663456 Zn\n0.979560 0.979559 0.020441 Fe\n0.299757 0.299758 0.200242 Fe\n0.622108 0.622108 0.142823 Fe\n0.622108 0.622108 0.612961 Fe\n0.401333 0.401333 0.378094 O\n0.401333 0.401333 0.819241 O\n0.408714 0.873469 0.358908 O\n0.873468 0.408717 0.358907 O\n0.376325 0.848910 0.887383 O\n0.848913 0.376324 0.887382 O\n0.866672 0.866672 0.404677 O\n0.866672 0.866672 0.861979 O\n",
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],
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"density_atomic": 0.09058358781504273,
"volume": 165.5929110539054,
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"formula_full": "Li1 Zn2 Fe4 O8",
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"spacegroup": 44
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{
"id": "mp-9628",
"created_at": "2022-09-04T14:47:11.559480Z",
"structure_string": "K4 Cd4 F12\n1.0\n6.186734 0.000000 0.000000\n0.000000 6.289337 0.000000\n0.000000 0.000000 8.801825\nK Cd F\n4 4 12\ndirect\n0.991761 0.041467 0.250000 K\n0.508239 0.541467 0.250000 K\n0.491761 0.458533 0.750000 K\n0.008239 0.958533 0.750000 K\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.705648 0.292684 0.457851 F\n0.794352 0.792684 0.042149 F\n0.205648 0.207316 0.542149 F\n0.294352 0.707316 0.957851 F\n0.294352 0.707316 0.542149 F\n0.205648 0.207316 0.957851 F\n0.794352 0.792684 0.457851 F\n0.705648 0.292684 0.042149 F\n0.080392 0.472813 0.250000 F\n0.419608 0.972813 0.250000 F\n0.580392 0.027187 0.750000 F\n0.919608 0.527187 0.750000 F\n",
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"formula_full": "K4 Cd4 F12",
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{
"id": "mp-1174738",
"created_at": "2022-09-04T14:47:11.535320Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.021437 0.000000 0.000000\n-1.058162 9.682613 0.000000\n-0.679852 -4.475154 8.715534\nLi Mn Co O\n8 2 4 14\ndirect\n0.925135 0.852543 0.215652 Li\n0.220982 0.431284 0.358742 Li\n0.503423 0.997749 0.497610 Li\n0.784755 0.570099 0.642721 Li\n0.072395 0.147784 0.787514 Li\n0.347901 0.707934 0.925556 Li\n0.645642 0.293583 0.071486 Li\n0.285510 0.571576 0.141815 Li\n0.998735 0.000562 0.002740 Mn\n0.429930 0.855056 0.710094 Mn\n0.567029 0.145120 0.288734 Co\n0.861221 0.707684 0.413962 Co\n0.145169 0.287979 0.572846 Co\n0.716804 0.432630 0.868434 Co\n0.444012 0.941225 0.114617 O\n0.755459 0.518744 0.267755 O\n0.001433 0.084730 0.397222 O\n0.302006 0.652621 0.534955 O\n0.628964 0.232990 0.688693 O\n0.869626 0.795165 0.823678 O\n0.162895 0.364066 0.957059 O\n0.413850 0.778522 0.328144 O\n0.649649 0.343900 0.463404 O\n0.981314 0.910128 0.594753 O\n0.272640 0.487096 0.747633 O\n0.561130 0.060855 0.888610 O\n0.814350 0.622682 0.015379 O\n0.138041 0.205696 0.180194 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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