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{
"id": "mp-1215056",
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"structure_string": "Ba3 Mn15 S18 O72\n1.0\n7.441670 -12.889351 0.000000\n7.441670 12.889351 0.000000\n0.000000 0.000000 7.715777\nBa Mn S O\n3 15 18 72\ndirect\n0.666667 0.333333 0.997804 Ba\n0.333333 0.666667 0.002196 Ba\n0.000000 0.000000 0.500000 Ba\n0.996581 0.345009 0.963264 Mn\n0.003419 0.654991 0.036736 Mn\n0.348428 0.003419 0.963264 Mn\n0.651572 0.996581 0.036736 Mn\n0.654991 0.651572 0.963264 Mn\n0.345009 0.348428 0.036736 Mn\n0.678395 0.681381 0.546995 Mn\n0.321605 0.318619 0.453005 Mn\n0.002986 0.321605 0.546995 Mn\n0.997014 0.678395 0.453005 Mn\n0.318619 0.997014 0.546995 Mn\n0.681381 0.002986 0.453005 Mn\n0.666667 0.333333 0.497149 Mn\n0.333333 0.666667 0.502851 Mn\n0.000000 0.000000 0.000000 Mn\n0.869164 0.097122 0.760111 S\n0.130836 0.902878 0.239889 S\n0.227958 0.130836 0.760111 S\n0.772042 0.869164 0.239889 S\n0.902878 0.772042 0.760111 S\n0.097122 0.227958 0.239889 S\n0.560161 0.794250 0.741725 S\n0.439839 0.205750 0.258275 S\n0.234090 0.439839 0.741725 S\n0.765910 0.560161 0.258275 S\n0.205750 0.765910 0.741725 S\n0.794250 0.234090 0.258275 S\n0.893559 0.462386 0.737753 S\n0.106441 0.537614 0.262247 S\n0.568828 0.106441 0.737753 S\n0.431172 0.893559 0.262247 S\n0.537614 0.431172 0.737753 S\n0.462386 0.568828 0.262247 S\n0.454721 0.704315 0.706833 O\n0.545279 0.295685 0.293167 O\n0.249594 0.545279 0.706833 O\n0.750406 0.454721 0.293167 O\n0.295685 0.750406 0.706833 O\n0.704315 0.249594 0.293167 O\n0.892177 0.505086 0.912742 O\n0.107823 0.494914 0.087258 O\n0.612910 0.107823 0.912742 O\n0.387090 0.892177 0.087258 O\n0.494914 0.387090 0.912742 O\n0.505086 0.612910 0.087258 O\n0.833255 0.056666 0.580679 O\n0.166745 0.943334 0.419321 O\n0.223411 0.166745 0.580679 O\n0.776589 0.833255 0.419321 O\n0.943334 0.776589 0.580679 O\n0.056666 0.223411 0.419321 O\n0.619234 0.078305 0.602087 O\n0.380766 0.921695 0.397913 O\n0.459071 0.380766 0.602087 O\n0.540929 0.619234 0.397913 O\n0.921695 0.540929 0.602087 O\n0.078305 0.459071 0.397913 O\n0.957354 0.080278 0.802605 O\n0.042646 0.919722 0.197395 O\n0.122924 0.042646 0.802605 O\n0.877076 0.957354 0.197395 O\n0.919722 0.877076 0.802605 O\n0.080278 0.122924 0.197395 O\n0.969557 0.423693 0.743752 O\n0.030443 0.576307 0.256248 O\n0.454136 0.030443 0.743752 O\n0.545864 0.969557 0.256248 O\n0.576307 0.545864 0.743752 O\n0.423693 0.454136 0.256248 O\n0.908514 0.211872 0.761467 O\n0.091486 0.788128 0.238533 O\n0.303357 0.091486 0.761467 O\n0.696643 0.908514 0.238533 O\n0.788128 0.696643 0.761467 O\n0.211872 0.303357 0.238533 O\n0.556216 0.843401 0.908002 O\n0.443784 0.156599 0.091998 O\n0.287185 0.443784 0.908002 O\n0.712815 0.556216 0.091998 O\n0.156599 0.712815 0.908002 O\n0.843401 0.287185 0.091998 O\n0.592002 0.866894 0.595745 O\n0.407998 0.133106 0.404255 O\n0.274891 0.407998 0.595745 O\n0.725109 0.592002 0.404255 O\n0.133106 0.725109 0.595745 O\n0.866894 0.274891 0.404255 O\n0.788322 0.372549 0.701801 O\n0.211678 0.627451 0.298199 O\n0.584227 0.211678 0.701801 O\n0.415773 0.788322 0.298199 O\n0.627451 0.415773 0.701801 O\n0.372549 0.584227 0.298199 O\n0.634919 0.754430 0.760134 O\n0.365081 0.245570 0.239866 O\n0.119511 0.365081 0.760134 O\n0.880489 0.634919 0.239866 O\n0.245570 0.880489 0.760134 O\n0.754430 0.119511 0.239866 O\n0.784903 0.043166 0.885657 O\n0.215097 0.956834 0.114343 O\n0.258263 0.215097 0.885657 O\n0.741737 0.784903 0.114343 O\n0.956834 0.741737 0.885657 O\n0.043166 0.258263 0.114343 O\n",
"nsites": 108,
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"elements": [
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"volume": 1480.168374437707,
"volume_molar": 8.253502129040978,
"formula_full": "Ba3 Mn15 S18 O72",
"formula_reduced": "BaMn5(SO4)6",
"formula_anonymous": "AB5C6D24",
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"updated_at": "2021-11-28T01:34:35.645000Z",
"spacegroup": 147
},
{
"id": "mp-972364",
"created_at": "2022-09-04T14:40:43.046609Z",
"structure_string": "Yb3\n1.0\n9.508741 -1.939487 0.000000\n9.508741 1.939487 0.000000\n9.113146 0.000000 3.335916\nYb\n3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.222416 0.222416 0.222416 Yb\n0.777584 0.777584 0.777584 Yb\n",
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"volume": 123.04245652737924,
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"formula_full": "Yb3",
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"formula_anonymous": "A",
"energy": -4.61882484,
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"updated_at": "2021-11-28T01:35:06.708000Z",
"spacegroup": 166
},
{
"id": "mp-772500",
"created_at": "2022-09-04T14:39:07.740044Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.849405 0.000000 0.000000\n-0.052055 8.847814 0.000000\n-0.025667 -0.131013 10.230288\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.246501 0.917058 0.879039 Na\n0.999686 0.743130 0.622914 Na\n0.500033 0.742605 0.622610 Na\n0.999744 0.742877 0.126281 Na\n0.500409 0.742847 0.125769 Na\n0.501682 0.255724 0.874814 Na\n0.499722 0.257053 0.376714 Na\n0.000834 0.256215 0.376081 Na\n0.249818 0.915580 0.377047 Li\n0.980371 0.270817 0.883114 Li\n0.756485 0.088662 0.625070 Li\n0.753439 0.090384 0.124421 Li\n0.748789 0.638233 0.886521 Mn\n0.750491 0.638961 0.388090 Mn\n0.248067 0.356786 0.613364 Mn\n0.246919 0.357452 0.109944 Mn\n0.244374 0.585791 0.851708 P\n0.250286 0.595308 0.352458 P\n0.753858 0.401776 0.648446 P\n0.749237 0.404581 0.145135 P\n0.758357 0.953708 0.868147 C\n0.750221 0.947881 0.366051 C\n0.249189 0.052446 0.628760 C\n0.249358 0.058104 0.138139 C\n0.251245 0.909467 0.649220 O\n0.251218 0.914025 0.155868 O\n0.750712 0.909563 0.989191 O\n0.751211 0.905988 0.488065 O\n0.748345 0.853207 0.773213 O\n0.751035 0.845940 0.272507 O\n0.065500 0.682570 0.893252 O\n0.431162 0.673332 0.896489 O\n0.069532 0.691731 0.391751 O\n0.432508 0.692131 0.391495 O\n0.248029 0.570488 0.699622 O\n0.749663 0.562455 0.587725 O\n0.249124 0.570101 0.200791 O\n0.749840 0.564356 0.083961 O\n0.232519 0.423167 0.908309 O\n0.766057 0.422337 0.800815 O\n0.250866 0.437368 0.416542 O\n0.754226 0.427554 0.296842 O\n0.569036 0.307098 0.612259 O\n0.930745 0.306558 0.602362 O\n0.566006 0.309317 0.106777 O\n0.927144 0.307654 0.100451 O\n0.247093 0.147499 0.727845 O\n0.246893 0.149452 0.238836 O\n0.249288 0.103383 0.509597 O\n0.249644 0.115378 0.021239 O\n0.774841 0.095249 0.839356 O\n0.748646 0.088653 0.334985 O\n",
"nsites": 52,
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"elements": [
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"P",
"C",
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],
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"density": 2.8159306121578678,
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"volume": 619.9785880916519,
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"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
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"energy": -375.40261456,
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"spacegroup": 1
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{
"id": "mp-1093872",
"created_at": "2022-09-04T14:39:07.746326Z",
"structure_string": "Mn2 Si1 W1\n1.0\n-5.082613 5.170883 7.312711\n5.082613 -5.170883 7.312711\n5.082613 5.170883 -7.312711\nMn Si W\n2 1 1\ndirect\n0.000000 0.227464 0.227464 Mn\n0.000000 0.772536 0.772536 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 W\n",
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],
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"volume": 768.7588985184116,
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"formula_full": "Mn2 Si1 W1",
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{
"id": "mp-1035597",
"created_at": "2022-09-04T14:39:07.755654Z",
"structure_string": "Mg14 Cr1 Fe1 O16\n1.0\n8.520667 0.000000 0.000000\n0.000000 8.520667 0.000000\n0.000000 0.000000 4.308859\nMg Cr Fe O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248281 0.500000 Mg\n0.000000 0.751719 0.500000 Mg\n0.500000 0.248897 0.500000 Mg\n0.500000 0.751103 0.500000 Mg\n0.248281 0.000000 0.500000 Mg\n0.248897 0.500000 0.500000 Mg\n0.751719 0.000000 0.500000 Mg\n0.751103 0.500000 0.500000 Mg\n0.248033 0.248033 0.000000 Mg\n0.248033 0.751967 0.000000 Mg\n0.751967 0.248033 0.000000 Mg\n0.751967 0.751967 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.258797 0.000000 0.000000 O\n0.252192 0.500000 0.000000 O\n0.741203 0.000000 0.000000 O\n0.747808 0.500000 0.000000 O\n0.250388 0.250388 0.500000 O\n0.250388 0.749612 0.500000 O\n0.749612 0.250388 0.500000 O\n0.749612 0.749612 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.258797 0.000000 O\n0.000000 0.741203 0.000000 O\n0.500000 0.252192 0.000000 O\n0.500000 0.747808 0.000000 O\n",
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"volume": 312.8307733831231,
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"formula_full": "Mg14 Cr1 Fe1 O16",
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{
"id": "mp-1222582",
"created_at": "2022-09-04T14:39:07.759322Z",
"structure_string": "Li16 Ge4 S16\n1.0\n6.458610 0.000000 0.000000\n0.000000 7.868558 0.000000\n0.000000 0.000000 13.441153\nLi Ge S\n16 4 16\ndirect\n0.831024 0.003647 0.656111 Li\n0.645942 0.507037 0.158114 Li\n0.168976 0.503647 0.343889 Li\n0.354058 0.007037 0.841886 Li\n0.145942 0.007037 0.341886 Li\n0.331024 0.503647 0.843889 Li\n0.854058 0.507037 0.658114 Li\n0.668976 0.003647 0.156111 Li\n0.649632 0.747078 0.932782 Li\n0.850368 0.747078 0.432782 Li\n0.350368 0.247078 0.067218 Li\n0.149632 0.247078 0.567218 Li\n0.512784 0.289296 0.702172 Li\n0.487216 0.789296 0.297828 Li\n0.012784 0.789296 0.797828 Li\n0.987216 0.289296 0.202172 Li\n0.849277 0.250334 0.910130 Ge\n0.650723 0.250334 0.410130 Ge\n0.150723 0.750334 0.089870 Ge\n0.349277 0.750334 0.589870 Ge\n0.715597 0.475701 0.827589 S\n0.772032 0.016650 0.330909 S\n0.284403 0.975701 0.172411 S\n0.227968 0.516650 0.669091 S\n0.272032 0.516650 0.169091 S\n0.215597 0.975701 0.672411 S\n0.727968 0.016650 0.830909 S\n0.784403 0.475701 0.327589 S\n0.692450 0.751644 0.593183 S\n0.807550 0.751644 0.093183 S\n0.307550 0.251644 0.406817 S\n0.192450 0.251644 0.906817 S\n0.766588 0.255615 0.567277 S\n0.733412 0.255615 0.067277 S\n0.233412 0.755615 0.432723 S\n0.266588 0.755615 0.932723 S\n",
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"formula_full": "Li16 Ge4 S16",
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{
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