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{
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{
"id": "mp-777899",
"created_at": "2022-09-04T14:40:19.517276Z",
"structure_string": "Li4 Fe4 F12\n1.0\n3.997998 0.000000 0.000000\n0.000000 6.467314 0.000000\n0.000000 0.000000 9.913151\nLi Fe F\n4 4 12\ndirect\n0.750000 0.220547 0.441549 Li\n0.750000 0.720547 0.058451 Li\n0.250000 0.279453 0.941549 Li\n0.250000 0.779453 0.558451 Li\n0.750000 0.074646 0.758039 Fe\n0.750000 0.574646 0.741961 Fe\n0.250000 0.425354 0.258039 Fe\n0.250000 0.925354 0.241961 Fe\n0.750000 0.345106 0.896061 F\n0.750000 0.845106 0.603939 F\n0.750000 0.313091 0.618189 F\n0.750000 0.402467 0.285266 F\n0.750000 0.813091 0.881811 F\n0.750000 0.902467 0.214734 F\n0.250000 0.097533 0.785266 F\n0.250000 0.186909 0.118189 F\n0.250000 0.597533 0.714734 F\n0.250000 0.686909 0.381811 F\n0.250000 0.154894 0.396061 F\n0.250000 0.654894 0.103939 F\n",
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{
"id": "mp-1220047",
"created_at": "2022-09-04T14:40:19.534892Z",
"structure_string": "Pr4 Si4 Pb2 Se16\n1.0\n4.747060 8.165245 0.000000\n-4.747060 8.165245 0.000000\n0.000000 5.154254 9.421802\nPr Si Pb Se\n4 4 2 16\ndirect\n0.246704 0.440028 0.252449 Pr\n0.944824 0.057813 0.244691 Pr\n0.440028 0.246704 0.752449 Pr\n0.057813 0.944824 0.744691 Pr\n0.329036 0.848905 0.978950 Si\n0.848905 0.329036 0.478950 Si\n0.651958 0.168619 0.022108 Si\n0.168619 0.651958 0.522108 Si\n0.574332 0.750038 0.250175 Pb\n0.750038 0.574332 0.750175 Pb\n0.405402 0.931965 0.735662 Se\n0.931965 0.405402 0.235662 Se\n0.585114 0.097652 0.264719 Se\n0.097652 0.585114 0.764719 Se\n0.528064 0.608652 0.076935 Se\n0.092379 0.789183 0.057137 Se\n0.273175 0.071383 0.051372 Se\n0.789183 0.092379 0.557137 Se\n0.608652 0.528064 0.576935 Se\n0.071383 0.273175 0.551372 Se\n0.424663 0.397876 0.953583 Se\n0.892543 0.221572 0.931459 Se\n0.709097 0.959022 0.930759 Se\n0.221572 0.892543 0.431459 Se\n0.397876 0.424663 0.453583 Se\n0.959022 0.709097 0.430759 Se\n",
"nsites": 26,
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"elements": [
"Pr",
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"Se"
],
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"density": 5.351164597185186,
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"volume": 730.3951997077266,
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"formula_full": "Pr4 Si4 Pb2 Se16",
"formula_reduced": "Pr2Si2PbSe8",
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"energy": -138.74843267,
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{
"id": "mp-1203296",
"created_at": "2022-09-04T14:40:19.538504Z",
"structure_string": "Al2 H24 N6 O30\n1.0\n6.108487 5.906415 0.000000\n-6.108487 5.906415 0.000000\n0.000000 0.765530 8.571963\nAl H N O\n2 24 6 30\ndirect\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.134298 0.483168 0.264376 H\n0.516832 0.865702 0.235624 H\n0.865702 0.516832 0.735624 H\n0.483168 0.134298 0.764376 H\n0.068130 0.659640 0.238142 H\n0.340360 0.931870 0.261858 H\n0.931870 0.340360 0.761858 H\n0.659640 0.068130 0.738142 H\n0.173418 0.258749 0.004929 H\n0.741251 0.826582 0.495071 H\n0.826582 0.741251 0.995071 H\n0.258749 0.173418 0.504929 H\n0.014338 0.212131 0.115809 H\n0.787869 0.985662 0.384191 H\n0.985662 0.787869 0.884191 H\n0.212131 0.014338 0.615809 H\n0.721557 0.369294 0.057414 H\n0.630706 0.278443 0.442586 H\n0.278443 0.630706 0.942586 H\n0.369294 0.721557 0.557414 H\n0.757012 0.486164 0.199545 H\n0.513836 0.242988 0.300455 H\n0.242988 0.513836 0.800455 H\n0.486164 0.757012 0.699545 H\n0.260087 0.465654 0.515340 N\n0.534346 0.739913 0.984660 N\n0.739913 0.534346 0.484660 N\n0.465654 0.260087 0.015340 N\n0.041042 0.958958 0.250000 N\n0.958958 0.041042 0.750000 N\n0.077059 0.554057 0.193225 O\n0.445943 0.922941 0.306775 O\n0.922941 0.445943 0.806775 O\n0.554057 0.077059 0.693225 O\n0.063098 0.289119 0.032376 O\n0.710881 0.936902 0.467624 O\n0.936902 0.710881 0.967624 O\n0.289119 0.063098 0.532376 O\n0.801429 0.442078 0.101929 O\n0.557922 0.198571 0.398071 O\n0.198571 0.557922 0.898071 O\n0.442078 0.801429 0.601929 O\n0.218463 0.364365 0.421375 O\n0.635635 0.781537 0.078625 O\n0.781537 0.635635 0.578625 O\n0.364365 0.218463 0.921375 O\n0.420389 0.313514 0.143998 O\n0.686486 0.579611 0.356002 O\n0.579611 0.686486 0.856002 O\n0.313514 0.420389 0.643998 O\n0.247085 0.610908 0.477383 O\n0.389092 0.752915 0.022617 O\n0.752915 0.389092 0.522617 O\n0.610908 0.247085 0.977383 O\n0.935516 0.064484 0.250000 O\n0.064484 0.935516 0.750000 O\n0.006486 0.825357 0.316991 O\n0.174643 0.993514 0.183009 O\n0.993514 0.174643 0.683009 O\n0.825357 0.006486 0.816991 O\n",
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"H",
"N",
"O"
],
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"density": 1.723991666887929,
"density_atomic": 0.10023601529873115,
"volume": 618.5401506157522,
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"formula_full": "Al2 H24 N6 O30",
"formula_reduced": "AlH12(NO5)3",
"formula_anonymous": "AB3C12D15",
"energy": -367.87212227,
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"updated_at": "2021-11-28T01:34:46.532000Z",
"spacegroup": 15
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{
"id": "mp-1188065",
"created_at": "2022-09-04T14:40:19.877772Z",
"structure_string": "Zr2 Co2 H6\n1.0\n1.770976 -5.195146 0.000000\n1.770976 5.195146 0.000000\n0.000000 0.000000 4.313287\nZr Co H\n2 2 6\ndirect\n0.633160 0.366840 0.250000 Zr\n0.366840 0.633160 0.750000 Zr\n0.073012 0.926988 0.750000 Co\n0.926988 0.073012 0.250000 Co\n0.574283 0.425717 0.750000 H\n0.186196 0.813804 0.494833 H\n0.186196 0.813804 0.005167 H\n0.813804 0.186196 0.994833 H\n0.813804 0.186196 0.505167 H\n0.425717 0.574283 0.250000 H\n",
"nsites": 10,
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"density": 6.409663808670987,
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"volume": 79.36861191528905,
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"formula_full": "Zr2 Co2 H6",
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"formula_anonymous": "ABC3",
"energy": -56.67087547,
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"spacegroup": 63
},
{
"id": "mp-572833",
"created_at": "2022-09-04T14:40:19.425249Z",
"structure_string": "Cs12 Sm4 P8 S32\n1.0\n7.023275 0.000000 0.000000\n0.000000 15.652812 0.000000\n0.000000 12.958600 15.589877\nCs Sm P S\n12 4 8 32\ndirect\n0.741625 0.155342 0.121694 Cs\n0.746369 0.063498 0.389583 Cs\n0.246369 0.936502 0.110417 Cs\n0.241625 0.844658 0.378306 Cs\n0.244440 0.417097 0.975109 Cs\n0.253631 0.936502 0.610417 Cs\n0.755560 0.582903 0.024891 Cs\n0.758375 0.155342 0.621694 Cs\n0.744440 0.582903 0.524891 Cs\n0.255560 0.417097 0.475109 Cs\n0.753631 0.063498 0.889583 Cs\n0.258375 0.844658 0.878306 Cs\n0.768394 0.646553 0.229880 Sm\n0.268394 0.353447 0.270120 Sm\n0.731606 0.646553 0.729880 Sm\n0.231606 0.353447 0.770120 Sm\n0.744916 0.806771 0.274914 P\n0.274459 0.651052 0.631341 P\n0.755084 0.806771 0.774914 P\n0.725541 0.348948 0.368659 P\n0.244916 0.193229 0.225086 P\n0.774459 0.348948 0.868659 P\n0.255084 0.193229 0.725086 P\n0.225541 0.651052 0.131341 P\n0.986196 0.703578 0.812230 S\n0.248976 0.556044 0.594471 S\n0.505980 0.755789 0.574684 S\n0.339435 0.540970 0.760592 S\n0.486196 0.296422 0.687770 S\n0.261274 0.115714 0.674903 S\n0.494020 0.244211 0.425316 S\n0.014030 0.291614 0.686159 S\n0.251430 0.094112 0.856668 S\n0.467506 0.743982 0.098732 S\n0.005980 0.244211 0.925316 S\n0.485970 0.291614 0.186159 S\n0.513804 0.703578 0.312230 S\n0.532494 0.256018 0.901268 S\n0.738726 0.884286 0.325097 S\n0.660565 0.459030 0.239408 S\n0.985970 0.708386 0.313841 S\n0.514030 0.708386 0.813841 S\n0.839435 0.459030 0.739408 S\n0.032494 0.743982 0.598732 S\n0.967506 0.256018 0.401268 S\n0.160565 0.540970 0.260592 S\n0.748976 0.443956 0.905529 S\n0.761274 0.884286 0.825097 S\n0.251024 0.556044 0.094471 S\n0.248570 0.094112 0.356668 S\n0.013804 0.296422 0.187770 S\n0.751430 0.905888 0.643332 S\n0.994020 0.755789 0.074684 S\n0.238726 0.115714 0.174903 S\n0.748570 0.905888 0.143332 S\n0.751024 0.443956 0.405529 S\n",
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{
"id": "mp-1183822",
"created_at": "2022-09-04T14:40:19.426403Z",
"structure_string": "Dy5 Mg1\n1.0\n5.842245 -3.065993 0.000000\n5.842245 3.065993 0.000000\n4.233221 0.000000 5.060828\nDy Mg\n5 1\ndirect\n0.500000 0.160366 0.839634 Dy\n0.160366 0.839634 0.500000 Dy\n0.839634 0.500000 0.160366 Dy\n0.331992 0.331992 0.331992 Dy\n0.668008 0.668008 0.668008 Dy\n0.000000 0.000000 0.000000 Mg\n",
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{
"id": "mp-2863",
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"structure_string": "Ce1 Cd3\n1.0\n0.000000 3.663053 3.663053\n3.663053 0.000000 3.663053\n3.663053 3.663053 0.000000\nCe Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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{
"id": "mp-757819",
"created_at": "2022-09-04T14:40:19.430223Z",
"structure_string": "Li12 Ni12 P12 O48\n1.0\n7.418997 0.000000 0.000000\n0.000000 8.537772 0.000000\n0.000000 8.111377 15.169438\nLi Ni P O\n12 12 12 48\ndirect\n0.978796 0.295531 0.932861 Li\n0.028185 0.642126 0.585625 Li\n0.063303 0.001299 0.243141 Li\n0.563303 0.998701 0.256859 Li\n0.528185 0.357874 0.914375 Li\n0.478796 0.704469 0.567139 Li\n0.521204 0.295531 0.432861 Li\n0.471815 0.642126 0.085625 Li\n0.436697 0.001299 0.743141 Li\n0.936697 0.998701 0.756859 Li\n0.971815 0.357874 0.414375 Li\n0.021204 0.704469 0.067139 Li\n0.688944 0.646813 0.405249 Ni\n0.814126 0.327703 0.762063 Ni\n0.680221 0.001770 0.079100 Ni\n0.180221 0.998230 0.420900 Ni\n0.314126 0.672297 0.737937 Ni\n0.188944 0.353187 0.094751 Ni\n0.811056 0.646813 0.905249 Ni\n0.685874 0.327703 0.262063 Ni\n0.819779 0.001770 0.579100 Ni\n0.319779 0.998230 0.920900 Ni\n0.185874 0.672297 0.237937 Ni\n0.311056 0.353187 0.594751 Ni\n0.264905 0.657169 0.405907 P\n0.227085 0.308322 0.767097 P\n0.260389 0.029716 0.077812 P\n0.760389 0.970284 0.422188 P\n0.727085 0.691678 0.732903 P\n0.764905 0.342831 0.094093 P\n0.235095 0.657169 0.905907 P\n0.272915 0.308322 0.267097 P\n0.239611 0.029716 0.577812 P\n0.739611 0.970284 0.922188 P\n0.772915 0.691678 0.232903 P\n0.735095 0.342831 0.594093 P\n0.442715 0.579584 0.389905 O\n0.886620 0.401927 0.637866 O\n0.383938 0.255198 0.834925 O\n0.226957 0.584111 0.505914 O\n0.787220 0.099671 0.959944 O\n0.760709 0.804994 0.282008 O\n0.260991 0.922982 0.180268 O\n0.050832 0.267432 0.822182 O\n0.446323 0.118733 0.040702 O\n0.232002 0.507156 0.694564 O\n0.125417 0.187268 0.045920 O\n0.269876 0.863346 0.361314 O\n0.769876 0.136654 0.138686 O\n0.625417 0.812732 0.454080 O\n0.732002 0.492844 0.805436 O\n0.946323 0.881267 0.459298 O\n0.550832 0.732568 0.677818 O\n0.760991 0.077018 0.319732 O\n0.260709 0.195006 0.217992 O\n0.287220 0.900329 0.540056 O\n0.726957 0.415889 0.994086 O\n0.883938 0.744802 0.665075 O\n0.386620 0.598073 0.862134 O\n0.942715 0.420416 0.110095 O\n0.057285 0.579584 0.889905 O\n0.613380 0.401927 0.137866 O\n0.116062 0.255198 0.334925 O\n0.273043 0.584111 0.005914 O\n0.712780 0.099671 0.459944 O\n0.739291 0.804994 0.782008 O\n0.239009 0.922982 0.680268 O\n0.449168 0.267432 0.322182 O\n0.053677 0.118733 0.540702 O\n0.267998 0.507156 0.194564 O\n0.374583 0.187268 0.545920 O\n0.230124 0.863346 0.861314 O\n0.730124 0.136654 0.638686 O\n0.767998 0.492844 0.305436 O\n0.874583 0.812732 0.954080 O\n0.553677 0.881267 0.959298 O\n0.949168 0.732568 0.177818 O\n0.739009 0.077018 0.819732 O\n0.239291 0.195006 0.717992 O\n0.212780 0.900329 0.040056 O\n0.773043 0.415889 0.494086 O\n0.616062 0.744802 0.165075 O\n0.113380 0.598073 0.362134 O\n0.557285 0.420416 0.610095 O\n",
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"formula_full": "Li12 Ni12 P12 O48",
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