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{
"id": "mp-755146",
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"structure_string": "Li2 Fe2 F8\n1.0\n-3.201485 3.201485 3.408097\n3.201485 -3.201485 3.408097\n3.201485 3.201485 -3.408097\nLi Fe F\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.691540 0.483372 0.791832 F\n0.100293 0.308460 0.791832 F\n0.516628 0.308460 0.208168 F\n0.691540 0.899707 0.208168 F\n0.058460 0.350293 0.291832 F\n0.649707 0.941540 0.708168 F\n0.233372 0.941540 0.291832 F\n0.058460 0.766628 0.708168 F\n",
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{
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"nsites": 20,
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"formula_full": "Sr4 Fe2 Os2 O12",
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},
{
"id": "mp-1213649",
"created_at": "2022-09-04T14:42:55.889769Z",
"structure_string": "Cs2 Ho2 Mn2 Se6\n1.0\n2.121309 -8.095504 0.000000\n2.121309 8.095504 0.000000\n0.000000 0.000000 11.025159\nCs Ho Mn Se\n2 2 2 6\ndirect\n0.257555 0.742445 0.250000 Cs\n0.742445 0.257555 0.750000 Cs\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.537123 0.462877 0.250000 Mn\n0.462877 0.537123 0.750000 Mn\n0.615252 0.384748 0.055971 Se\n0.384748 0.615252 0.944029 Se\n0.384748 0.615252 0.555971 Se\n0.615252 0.384748 0.444029 Se\n0.946044 0.053956 0.250000 Se\n0.053956 0.946044 0.750000 Se\n",
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"volume": 378.67155519375615,
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"formula_full": "Cs2 Ho2 Mn2 Se6",
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"spacegroup": 63
},
{
"id": "mp-775134",
"created_at": "2022-09-04T14:39:29.128239Z",
"structure_string": "Mn1 V3 P4 O16\n1.0\n5.918656 0.000000 0.000000\n0.000000 4.920361 0.000000\n0.000000 0.121608 10.099624\nMn V P O\n1 3 4 16\ndirect\n0.000000 0.035312 0.276650 Mn\n0.000000 0.479799 0.771526 V\n0.500000 0.542249 0.220692 V\n0.500000 0.979546 0.732042 V\n0.500000 0.104699 0.400283 P\n0.500000 0.410544 0.904847 P\n0.000000 0.560936 0.092019 P\n0.000000 0.915575 0.601313 P\n0.500000 0.140973 0.549925 O\n0.302817 0.264423 0.328402 O\n0.697183 0.264423 0.328402 O\n0.000000 0.220045 0.627681 O\n0.000000 0.256877 0.105560 O\n0.298177 0.266509 0.830687 O\n0.701823 0.266509 0.830687 O\n0.500000 0.335555 0.053576 O\n0.000000 0.653246 0.947712 O\n0.791134 0.699052 0.167586 O\n0.208866 0.699052 0.167586 O\n0.500000 0.716944 0.882705 O\n0.500000 0.799123 0.368646 O\n0.796752 0.768650 0.677377 O\n0.203248 0.768650 0.677377 O\n0.000000 0.851311 0.456716 O\n",
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"formula_full": "Mn1 V3 P4 O16",
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"spacegroup": 6
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{
"id": "mp-1175622",
"created_at": "2022-09-04T14:45:23.879960Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.138081 0.000000 0.000000\n-1.736415 -5.552347 0.000000\n-1.691866 0.399850 -9.937605\nLi Mn Co O\n9 2 5 16\ndirect\n0.498257 0.870358 0.127895 Li\n0.499610 0.128465 0.376721 Li\n0.501520 0.368601 0.625409 Li\n0.497493 0.613782 0.870398 Li\n0.497027 0.378025 0.125427 Li\n0.501508 0.623095 0.378341 Li\n0.500784 0.880517 0.625723 Li\n0.506170 0.137957 0.867802 Li\n0.000005 0.255122 0.750794 Li\n0.001745 0.003735 0.995862 Mn\n0.996252 0.745455 0.751015 Mn\n0.001668 0.250188 0.251071 Co\n0.998502 0.492841 0.507713 Co\n0.999775 0.496198 0.997085 Co\n0.001532 0.745002 0.253099 Co\n0.004664 0.010066 0.507524 Co\n0.785544 0.693830 0.060537 O\n0.773083 0.948500 0.314406 O\n0.761104 0.197978 0.554979 O\n0.775262 0.456560 0.819311 O\n0.778806 0.187361 0.053731 O\n0.764125 0.441519 0.309364 O\n0.767099 0.694154 0.576290 O\n0.779989 0.931323 0.820915 O\n0.227500 0.050584 0.177124 O\n0.236162 0.314439 0.436333 O\n0.228314 0.579283 0.690669 O\n0.218069 0.806713 0.934651 O\n0.222699 0.547424 0.178305 O\n0.223961 0.801204 0.433263 O\n0.227045 0.044110 0.683036 O\n0.224726 0.305614 0.945204 O\n",
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"elements": [
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],
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"density": 4.234761907512416,
"density_atomic": 0.11287316459725927,
"volume": 283.504056204844,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -209.4141114,
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{
"id": "mp-1044530",
"created_at": "2022-09-04T14:45:03.065986Z",
"structure_string": "Pr2 Mg2 Mo4 O12\n1.0\n5.691762 0.000000 0.000000\n0.000000 5.478676 0.000000\n0.000000 5.440721 8.083234\nPr Mg Mo O\n2 2 4 12\ndirect\n0.194740 0.740826 0.250631 Pr\n0.805260 0.740826 0.750631 Pr\n0.701781 0.265289 0.250323 Mg\n0.298219 0.265289 0.750323 Mg\n0.746923 0.000832 0.000446 Mo\n0.743421 0.501689 0.500269 Mo\n0.253077 0.000832 0.500446 Mo\n0.256579 0.501689 0.000269 Mo\n0.669074 0.143203 0.748444 O\n0.455051 0.718311 0.068799 O\n0.460698 0.372596 0.431900 O\n0.931089 0.259515 0.429810 O\n0.942632 0.605240 0.065952 O\n0.202430 0.892527 0.753393 O\n0.330926 0.143203 0.248444 O\n0.539302 0.372596 0.931900 O\n0.544949 0.718311 0.568799 O\n0.068911 0.259515 0.929810 O\n0.057368 0.605240 0.565952 O\n0.797570 0.892527 0.253393 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.969736454568179,
"density_atomic": 0.07934553536868012,
"volume": 252.06207138271517,
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"formula_full": "Pr2 Mg2 Mo4 O12",
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"spacegroup": 7
},
{
"id": "mp-1106163",
"created_at": "2022-09-04T14:43:18.052855Z",
"structure_string": "Mo2 N4 O2 F10\n1.0\n-5.693704 0.000000 0.000000\n0.000000 0.000000 -7.655543\n2.846852 -7.521493 0.000000\nMo N O F\n2 4 2 10\ndirect\n0.111736 0.494006 0.223473 Mo\n0.888264 0.994006 0.776527 Mo\n0.768888 0.497318 0.537775 N\n0.231112 0.997318 0.462224 N\n0.557057 0.006467 0.114115 N\n0.442943 0.506467 0.885885 N\n0.008892 0.989573 0.017784 O\n0.991108 0.489573 0.982216 O\n0.758607 0.999117 0.517215 F\n0.241393 0.499117 0.482785 F\n0.119033 0.168381 0.767686 F\n0.648653 0.168381 0.767686 F\n0.880967 0.668381 0.232314 F\n0.351347 0.668381 0.232314 F\n0.885148 0.319179 0.239512 F\n0.354364 0.319179 0.239512 F\n0.114852 0.819179 0.760488 F\n0.645636 0.819179 0.760488 F\n",
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"spacegroup": 36
},
{
"id": "mp-510670",
"created_at": "2022-09-04T14:44:58.485675Z",
"structure_string": "Fe2 H2 O4\n1.0\n3.060091 0.000000 0.000000\n0.000000 4.484512 0.000000\n0.000000 0.000000 5.043163\nFe H O\n2 2 4\ndirect\n0.000000 0.723025 0.010225 Fe\n0.500000 0.276975 0.510225 Fe\n0.000000 0.813865 0.491545 H\n0.500000 0.186135 0.991545 H\n0.000000 0.994404 0.368415 O\n0.500000 0.005596 0.868415 O\n0.000000 0.510153 0.661614 O\n0.500000 0.489847 0.161614 O\n",
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{
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"created_at": "2022-09-04T14:46:28.573963Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n9.878463 0.000000 0.000000\n4.930058 8.578365 0.000000\n0.082812 0.038544 13.822053\nLi V P O\n16 6 16 58\ndirect\n0.223433 0.090596 0.938790 Li\n0.096360 0.232352 0.433682 Li\n0.669799 0.096047 0.434302 Li\n0.331045 0.330673 0.617541 Li\n0.330047 0.332135 0.119679 Li\n0.683813 0.224281 0.940379 Li\n0.091326 0.682325 0.938986 Li\n0.765199 0.337667 0.559293 Li\n0.233695 0.670311 0.435063 Li\n0.907013 0.318062 0.064037 Li\n0.313360 0.777547 0.061566 Li\n0.668365 0.669344 0.882667 Li\n0.337582 0.898110 0.560902 Li\n0.899919 0.765793 0.561202 Li\n0.776585 0.908059 0.063653 Li\n0.002251 0.998474 0.495814 Li\n0.567280 0.434478 0.749943 V\n0.436734 0.565935 0.250385 V\n0.000248 0.433860 0.251126 V\n0.999644 0.566884 0.750056 V\n0.433566 0.999179 0.750583 V\n0.567365 0.999573 0.250857 V\n0.230459 0.090271 0.156942 P\n0.089058 0.227005 0.655345 P\n0.683405 0.091386 0.656370 P\n0.333627 0.334648 0.875238 P\n0.335936 0.335286 0.376058 P\n0.679244 0.231685 0.157277 P\n0.770967 0.314229 0.343038 P\n0.092657 0.678942 0.157440 P\n0.908309 0.321757 0.843485 P\n0.229317 0.683498 0.656502 P\n0.320681 0.766676 0.843603 P\n0.664781 0.667002 0.624382 P\n0.667484 0.663782 0.124385 P\n0.313726 0.912473 0.343150 P\n0.913885 0.771671 0.343721 P\n0.768450 0.910629 0.844341 P\n0.216691 0.999291 0.432199 O\n0.249210 0.077335 0.655984 O\n0.000840 0.240745 0.932321 O\n0.079233 0.248870 0.155631 O\n0.369619 0.117233 0.174055 O\n0.330705 0.188008 0.837346 O\n0.519071 0.111007 0.665084 O\n0.751462 0.005377 0.933024 O\n0.668174 0.082665 0.154313 O\n0.191898 0.325577 0.340349 O\n0.109961 0.370615 0.665657 O\n0.489812 0.192202 0.340532 O\n0.343367 0.333614 0.983749 O\n0.333829 0.348617 0.485178 O\n0.484807 0.334388 0.830913 O\n0.118423 0.513089 0.171824 O\n0.189069 0.485339 0.836759 O\n0.670955 0.253254 0.657299 O\n0.788062 0.210448 0.249016 O\n0.770235 0.224474 0.432993 O\n0.753459 0.252553 0.067306 O\n0.513529 0.373773 0.175420 O\n0.328032 0.489309 0.332642 O\n0.747692 0.330367 0.843066 O\n0.376767 0.520547 0.669020 O\n0.082817 0.667506 0.654578 O\n0.998069 0.217755 0.750070 O\n0.996088 0.229800 0.567169 O\n0.003078 0.775921 0.432964 O\n0.916770 0.330774 0.343714 O\n0.619358 0.470542 0.331032 O\n0.253824 0.668848 0.156702 O\n0.668984 0.513373 0.670434 O\n0.486503 0.625182 0.825396 O\n0.246443 0.745336 0.933040 O\n0.234910 0.770990 0.567414 O\n0.213925 0.784628 0.750835 O\n0.331305 0.748558 0.341308 O\n0.812543 0.512859 0.161006 O\n0.882309 0.487820 0.829220 O\n0.516053 0.664297 0.169613 O\n0.653043 0.662667 0.015773 O\n0.665031 0.653437 0.516898 O\n0.512558 0.809755 0.663984 O\n0.905404 0.623434 0.332963 O\n0.810067 0.673032 0.663003 O\n0.330337 0.916443 0.845917 O\n0.210920 0.999802 0.248788 O\n0.249115 0.995338 0.067554 O\n0.468914 0.908087 0.334468 O\n0.668819 0.811694 0.159437 O\n0.629125 0.883255 0.828704 O\n0.920850 0.752841 0.844133 O\n0.999369 0.758844 0.068048 O\n0.004138 0.786298 0.249455 O\n0.752880 0.920181 0.341941 O\n0.776391 0.000194 0.568196 O\n0.781850 0.002862 0.750942 O\n",
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"elements": [
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{
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"structure_string": "Cd5 H2 N2 O14\n1.0\n3.584452 9.204263 0.000000\n-3.584452 9.204263 0.000000\n0.000000 0.031257 5.639034\nCd H N O\n5 2 2 14\ndirect\n0.884657 0.884657 0.019123 Cd\n0.115343 0.115343 0.980877 Cd\n0.765322 0.234678 0.500000 Cd\n0.234678 0.765322 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.829721 0.829721 0.742619 H\n0.170279 0.170279 0.257381 H\n0.747284 0.747284 0.244900 N\n0.252716 0.252716 0.755100 N\n0.279224 0.816291 0.129252 O\n0.720776 0.183709 0.870748 O\n0.183709 0.720776 0.870748 O\n0.816291 0.279224 0.129252 O\n0.627763 0.933863 0.201494 O\n0.372237 0.066137 0.798506 O\n0.066137 0.372237 0.798506 O\n0.933863 0.627763 0.201494 O\n0.449137 0.449137 0.356109 O\n0.550863 0.550863 0.643891 O\n0.684793 0.684793 0.324747 O\n0.315207 0.315207 0.675253 O\n0.929496 0.929496 0.382458 O\n0.070504 0.070504 0.617542 O\n",
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"formula_full": "Cd5 H2 N2 O14",
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{
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"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.330608 0.000000 0.000000\n-4.103331 7.290175 0.000000\n-3.971067 -2.237962 7.631561\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.945194 0.261763 0.872723 Li\n0.188848 0.924114 0.852554 Li\n0.050721 0.735137 0.127323 Li\n0.402639 0.325992 0.143682 Li\n0.289278 0.151207 0.436334 Mn\n0.705473 0.847384 0.564258 Mn\n0.317850 0.653890 0.955427 V\n0.697166 0.342999 0.043470 V\n0.802617 0.540004 0.753493 P\n0.212917 0.255729 0.751493 P\n0.501496 0.965734 0.742246 P\n0.495869 0.037757 0.247943 P\n0.780152 0.741592 0.249364 P\n0.209630 0.461281 0.254411 P\n0.745614 0.514932 0.905271 O\n0.883327 0.748508 0.750157 O\n0.001708 0.520628 0.824548 O\n0.293827 0.469751 0.806127 O\n0.370721 0.214384 0.902310 O\n0.684385 0.165211 0.886441 O\n0.616208 0.390195 0.584144 O\n0.996433 0.128181 0.740582 O\n0.198229 0.208806 0.579472 O\n0.354630 0.838681 0.813207 O\n0.621974 0.880872 0.726098 O\n0.364976 0.988923 0.570640 O\n0.631017 0.014291 0.415348 O\n0.375990 0.126234 0.263495 O\n0.640488 0.176348 0.177933 O\n0.806498 0.789489 0.428656 O\n0.988173 0.862086 0.250163 O\n0.399384 0.620862 0.417659 O\n0.309512 0.845814 0.095435 O\n0.607324 0.778620 0.110391 O\n0.685822 0.524303 0.185805 O\n0.014232 0.481988 0.188510 O\n0.146776 0.259349 0.272998 O\n0.257830 0.466787 0.098420 O\n",
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"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
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{
"id": "mp-1210613",
"created_at": "2022-09-04T14:47:22.118032Z",
"structure_string": "Mn2 V1 P1 O7\n1.0\n-0.074918 -0.000002 -4.849794\n-3.234162 -4.407210 0.795755\n-3.234177 4.407222 0.795758\nMn V P O\n2 1 1 7\ndirect\n0.280457 0.315276 0.934280 Mn\n0.280459 0.934281 0.315279 Mn\n0.685117 0.852437 0.852437 V\n0.875258 0.395164 0.395164 P\n0.605367 0.216228 0.216228 O\n0.028089 0.000564 0.000567 O\n0.754372 0.594923 0.594921 O\n0.490514 0.694778 0.023500 O\n0.490518 0.023504 0.694780 O\n0.054926 0.539163 0.249280 O\n0.054926 0.249281 0.539163 O\n",
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"elements": [
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],
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"density": 3.634883881673107,
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"volume": 138.78034354015125,
"volume_molar": 7.597770577454069,
"formula_full": "Mn2 V1 P1 O7",
"formula_reduced": "Mn2VPO7",
"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:38:01.285000Z",
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]
}