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{
"id": "mp-26093",
"created_at": "2022-09-04T14:47:15.757336Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-0.000002 -2.713342 -4.118627\n-0.000001 -8.139881 4.118537\n-6.194388 -0.000002 -0.000002\nLi Ni P O\n4 4 4 16\ndirect\n0.262754 0.421190 0.749999 Li\n0.762756 0.921192 0.749999 Li\n0.250361 0.091983 0.249999 Li\n0.750360 0.591981 0.249999 Li\n0.257104 0.757055 0.000065 Ni\n0.257084 0.757069 0.500104 Ni\n0.757086 0.257039 0.999960 Ni\n0.757173 0.257044 0.499896 Ni\n0.281665 0.082290 0.749999 P\n0.781667 0.582276 0.750000 P\n0.232598 0.431985 0.249999 P\n0.732594 0.931998 0.249999 P\n0.124887 0.134425 0.954429 O\n0.624883 0.634419 0.954428 O\n0.124887 0.134425 0.545569 O\n0.624883 0.634420 0.545572 O\n0.389201 0.379676 0.454426 O\n0.889204 0.879682 0.454423 O\n0.389200 0.379676 0.045572 O\n0.889204 0.879683 0.045574 O\n0.843384 0.407978 0.749999 O\n0.343367 0.907984 0.749998 O\n0.573646 0.138959 0.749998 O\n0.073640 0.638962 0.750001 O\n0.940248 0.375710 0.249998 O\n0.440254 0.875707 0.249998 O\n0.671667 0.106320 0.249999 O\n0.171685 0.606314 0.250001 O\n",
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{
"id": "mp-1196156",
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"structure_string": "Hg4 H32 C8 S8 N16 Cl16\n1.0\n15.116684 0.000000 0.000000\n0.000000 8.781881 0.000000\n0.000000 6.105413 10.289171\nHg H C S N Cl\n4 32 8 8 16 16\ndirect\n0.979970 0.285035 0.822814 Hg\n0.520030 0.285035 0.322814 Hg\n0.020030 0.714965 0.177186 Hg\n0.479970 0.714965 0.677186 Hg\n0.901048 0.753196 0.902574 H\n0.598952 0.753196 0.402574 H\n0.098952 0.246804 0.097426 H\n0.401048 0.246804 0.597426 H\n0.835048 0.899630 0.925706 H\n0.664952 0.899630 0.425706 H\n0.164952 0.100370 0.074294 H\n0.335048 0.100370 0.574294 H\n0.862461 0.448615 0.004866 H\n0.637539 0.448615 0.504866 H\n0.137539 0.551385 0.995134 H\n0.362461 0.551385 0.495134 H\n0.766741 0.376726 0.103715 H\n0.733259 0.376726 0.603715 H\n0.233259 0.623274 0.896285 H\n0.266741 0.623274 0.396285 H\n0.582179 0.275342 0.879364 H\n0.917821 0.275342 0.379364 H\n0.417821 0.724658 0.120636 H\n0.082179 0.724658 0.620636 H\n0.642976 0.207132 0.023939 H\n0.857024 0.207132 0.523939 H\n0.357024 0.792868 0.976061 H\n0.142976 0.792868 0.476061 H\n0.562424 0.076888 0.807723 H\n0.937576 0.076888 0.307723 H\n0.437576 0.923112 0.192277 H\n0.062424 0.923112 0.692277 H\n0.616877 0.871070 0.882182 H\n0.883123 0.871070 0.382182 H\n0.383123 0.128930 0.117818 H\n0.116877 0.128930 0.617818 H\n0.795384 0.639091 0.020988 C\n0.704616 0.639091 0.520988 C\n0.204616 0.360909 0.979012 C\n0.295384 0.360909 0.479012 C\n0.640907 0.033446 0.957812 C\n0.859093 0.033446 0.457812 C\n0.359093 0.966554 0.042188 C\n0.140907 0.966554 0.542188 C\n0.699902 0.655995 0.102001 S\n0.800098 0.655995 0.602001 S\n0.300098 0.344005 0.897999 S\n0.199902 0.344005 0.397999 S\n0.717261 0.897990 0.081902 S\n0.782739 0.897990 0.581902 S\n0.282739 0.102010 0.918098 S\n0.217261 0.102010 0.418098 S\n0.848328 0.773201 0.947796 N\n0.651672 0.773201 0.447796 N\n0.151672 0.226799 0.052204 N\n0.348328 0.226799 0.552204 N\n0.809109 0.477874 0.043086 N\n0.690891 0.477874 0.543086 N\n0.190891 0.522126 0.956914 N\n0.309109 0.522126 0.456914 N\n0.624555 0.186118 0.950019 N\n0.875445 0.186118 0.450019 N\n0.375445 0.813882 0.049981 N\n0.124555 0.813882 0.549981 N\n0.604877 0.989068 0.877711 N\n0.895123 0.989068 0.377711 N\n0.395123 0.010932 0.122289 N\n0.104877 0.010932 0.622289 N\n0.841068 0.208669 0.714116 Cl\n0.658932 0.208669 0.214116 Cl\n0.158932 0.791331 0.285884 Cl\n0.341068 0.791331 0.785884 Cl\n0.922535 0.137883 0.044165 Cl\n0.577465 0.137883 0.544165 Cl\n0.077465 0.862117 0.955835 Cl\n0.422535 0.862117 0.455835 Cl\n0.103333 0.348416 0.674599 Cl\n0.396667 0.348416 0.174599 Cl\n0.896667 0.651584 0.325401 Cl\n0.603333 0.651584 0.825401 Cl\n0.974926 0.630812 0.782680 Cl\n0.525074 0.630812 0.282680 Cl\n0.025074 0.369188 0.217320 Cl\n0.474926 0.369188 0.717320 Cl\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "C-Cl-H-Hg-N-S",
"density": 2.405343585748987,
"density_atomic": 0.061497125799057195,
"volume": 1365.9174946561127,
"volume_molar": 9.792556451625785,
"formula_full": "Hg4 H32 C8 S8 N16 Cl16",
"formula_reduced": "HgH8C2S2(NCl)4",
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"energy": -429.64075227,
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"spacegroup": 14
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{
"id": "mp-1033691",
"created_at": "2022-09-04T14:47:18.175763Z",
"structure_string": "Mg14 B1 Sb1 O16\n1.0\n8.713977 0.000000 0.000000\n0.000000 8.713977 0.000000\n0.000000 0.000000 4.334250\nMg B Sb O\n14 1 1 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.243128 0.500000 Mg\n-0.000000 0.756872 0.500000 Mg\n0.500000 0.234916 0.500000 Mg\n0.500000 0.765084 0.500000 Mg\n0.243128 -0.000000 0.500000 Mg\n0.234916 0.500000 0.500000 Mg\n0.756872 -0.000000 0.500000 Mg\n0.765084 0.500000 0.500000 Mg\n0.237288 0.237288 0.000000 Mg\n0.237288 0.762712 -0.000000 Mg\n0.762712 0.237288 0.000000 Mg\n0.762712 0.762712 -0.000000 Mg\n-0.000000 -0.000000 -0.000000 B\n0.500000 0.500000 -0.000000 Sb\n0.265761 -0.000000 0.000000 O\n0.239353 0.500000 0.000000 O\n0.734239 -0.000000 -0.000000 O\n0.760647 0.500000 -0.000000 O\n0.250299 0.250299 0.500000 O\n0.250299 0.749701 0.500000 O\n0.749701 0.250299 0.500000 O\n0.749701 0.749701 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.265761 0.000000 O\n-0.000000 0.734239 -0.000000 O\n0.500000 0.239353 0.000000 O\n0.500000 0.760647 -0.000000 O\n",
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"elements": [
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],
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"density": 3.6773028295360017,
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"volume": 329.11431795718585,
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"formula_full": "Mg14 B1 Sb1 O16",
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"energy": -195.86008641,
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"updated_at": "2021-11-28T01:38:02.051000Z",
"spacegroup": 123
},
{
"id": "mp-1522722",
"created_at": "2022-09-04T14:47:18.515350Z",
"structure_string": "Ca1 Hf1 Ti1 Sn1 O6\n1.0\n0.000000 -4.019681 -4.019681\n4.019681 0.000000 -4.019681\n4.019681 -4.019681 0.000000\nCa Hf Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Sn\n0.743675 0.256325 0.256325 O\n0.256325 0.743675 0.743675 O\n0.743675 0.256325 0.743675 O\n0.256325 0.743675 0.256325 O\n0.743675 0.743675 0.256325 O\n0.256325 0.256325 0.743675 O\n",
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],
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"volume": 129.89868744881045,
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"formula_full": "Ca1 Hf1 Ti1 Sn1 O6",
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"energy": -85.01507096,
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{
"id": "mp-556415",
"created_at": "2022-09-04T14:47:15.559511Z",
"structure_string": "Li4 Mn4 O8\n1.0\n-1.391953 4.912441 -2.661305\n3.694671 4.884269 0.861876\n5.105813 -0.002866 -2.661354\nLi Mn O\n4 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.499999 0.500000 0.500000 Mn\n0.500001 0.000000 0.000000 Mn\n0.268612 0.501499 0.749355 O\n0.249145 0.001499 0.229889 O\n0.731388 0.498501 0.250645 O\n0.270110 0.498501 0.250853 O\n0.750647 0.998501 0.231389 O\n0.750855 0.998501 0.770111 O\n0.249353 0.001499 0.768611 O\n0.729890 0.501499 0.749148 O\n",
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"formula_full": "Li4 Mn4 O8",
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{
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"structure_string": "Na1 Mg14 C1\n1.0\n6.321152 0.000000 0.000000\n-3.160576 5.474277 0.000000\n0.000000 0.000000 10.028752\nNa Mg C\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Na\n0.175004 0.837502 0.125000 Mg\n0.156240 0.828119 0.625000 Mg\n0.662498 0.324996 0.125000 Mg\n0.671881 0.343760 0.625000 Mg\n0.662498 0.837502 0.125000 Mg\n0.671881 0.828119 0.625000 Mg\n0.326454 0.173546 0.397263 Mg\n0.326454 0.173546 0.852737 Mg\n0.326454 0.652909 0.397263 Mg\n0.326454 0.652909 0.852737 Mg\n0.847091 0.173546 0.397263 Mg\n0.847091 0.173546 0.852737 Mg\n0.833333 0.666667 0.369764 Mg\n0.833333 0.666667 0.880236 Mg\n0.166667 0.333333 0.625000 C\n",
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{
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"structure_string": "Mo1 W3 Se4 S4\n1.0\n1.627020 -2.818081 0.000000\n1.627020 2.818081 0.000000\n0.000000 0.000000 36.918776\nMo W Se S\n1 3 4 4\ndirect\n0.000000 0.000000 0.093918 Mo\n0.000000 0.000000 0.469658 W\n0.333333 0.666667 0.281792 W\n0.333333 0.666667 0.657544 W\n0.000000 0.000000 0.328075 Se\n0.000000 0.000000 0.703862 Se\n0.000000 0.000000 0.235493 Se\n0.000000 0.000000 0.611241 Se\n0.333333 0.666667 0.052035 S\n0.333333 0.666667 0.427706 S\n0.333333 0.666667 0.135805 S\n0.333333 0.666667 0.511619 S\n",
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{
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"structure_string": "Sr2 Ce1 Zr1 O6\n1.0\n-0.000000 -4.313970 -4.313970\n4.313970 -0.000000 -4.313970\n4.313970 -4.313970 0.000000\nSr Ce Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Zr\n0.743338 0.256662 0.256662 O\n0.256662 0.743338 0.743338 O\n0.743338 0.256662 0.743338 O\n0.256662 0.743338 0.256662 O\n0.743338 0.743338 0.256662 O\n0.256662 0.256662 0.743338 O\n",
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{
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{
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"structure_string": "Li20 Mn4 O12 F8\n1.0\n-4.766881 -1.974067 0.003796\n4.768478 -5.926112 -0.007856\n1.016925 -1.969853 11.385658\nLi Mn O F\n20 4 12 8\ndirect\n0.876354 0.128029 0.748071 Li\n0.126355 0.878028 0.248070 Li\n0.376354 0.628029 0.748071 Li\n0.626354 0.378030 0.248072 Li\n0.459369 0.868498 0.936687 Li\n0.709366 0.618495 0.436686 Li\n0.959366 0.368495 0.936686 Li\n0.209369 0.118498 0.436687 Li\n0.290944 0.384404 0.559450 Li\n0.540944 0.134403 0.059451 Li\n0.790947 0.884406 0.559451 Li\n0.040947 0.634406 0.059452 Li\n0.274847 0.025737 0.653568 Li\n0.524834 0.775741 0.153569 Li\n0.774851 0.525737 0.653571 Li\n0.024841 0.275741 0.153568 Li\n0.475864 0.227477 0.842863 Li\n0.725864 0.977476 0.342861 Li\n0.975859 0.727478 0.842860 Li\n0.225874 0.477475 0.342861 Li\n0.250394 0.751330 0.498084 Mn\n0.500424 0.501347 0.998074 Mn\n0.000412 0.001342 0.998088 Mn\n0.750409 0.251333 0.498076 Mn\n0.250593 0.251426 0.997736 O\n0.500617 0.001452 0.497737 O\n0.750616 0.751452 0.997737 O\n0.000595 0.501426 0.497737 O\n0.747685 0.114848 0.909625 O\n0.997679 0.864847 0.409627 O\n0.247685 0.614850 0.909622 O\n0.497679 0.364850 0.409628 O\n0.002910 0.138062 0.586683 O\n0.252915 0.888060 0.086681 O\n0.502911 0.638060 0.586686 O\n0.752916 0.388062 0.086681 O\n0.570309 0.253201 0.675143 F\n0.820294 0.003189 0.175142 F\n0.070294 0.753194 0.675153 F\n0.320294 0.503202 0.175153 F\n0.181840 0.999986 0.821125 F\n0.431855 0.749985 0.321115 F\n0.681854 0.499993 0.821115 F\n0.931855 0.249998 0.321127 F\n",
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{
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{
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]
}