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{
"id": "mp-1211517",
"created_at": "2022-09-04T14:39:34.646104Z",
"structure_string": "K2 Lu2 C4 O12\n1.0\n4.699962 4.230850 0.000000\n-4.699962 4.230850 0.000000\n0.000000 2.433793 6.416380\nK Lu C O\n2 2 4 12\ndirect\n0.620318 0.379682 0.750000 K\n0.379682 0.620318 0.250000 K\n0.095479 0.904521 0.750000 Lu\n0.904521 0.095479 0.250000 Lu\n0.645672 0.890522 0.755951 C\n0.354328 0.109478 0.244049 C\n0.109478 0.354328 0.744049 C\n0.890522 0.645672 0.255951 C\n0.439747 0.895280 0.778787 O\n0.560253 0.104720 0.221213 O\n0.104720 0.560253 0.721213 O\n0.895280 0.439747 0.278787 O\n0.718657 0.750113 0.883507 O\n0.281343 0.249887 0.116493 O\n0.249887 0.281343 0.616493 O\n0.750113 0.718657 0.383507 O\n0.798983 0.034681 0.604348 O\n0.201017 0.965319 0.395652 O\n0.965319 0.201017 0.895652 O\n0.034681 0.798983 0.104348 O\n",
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"spacegroup": 15
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{
"id": "mp-753775",
"created_at": "2022-09-04T14:39:35.916834Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n5.699787 0.000000 0.000000\n0.000000 5.719224 0.000000\n0.000000 0.000000 8.186859\nBa Ca I\n1 1 4\ndirect\n0.000000 0.490241 0.500000 Ba\n0.500000 0.002659 0.000000 Ca\n0.500000 0.498745 0.766189 I\n0.000000 0.994190 0.762524 I\n0.500000 0.498745 0.233811 I\n0.000000 0.994190 0.237476 I\n",
"nsites": 6,
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"formula_full": "Ba1 Ca1 I4",
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"formula_anonymous": "ABC4",
"energy": -21.27292124,
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"updated_at": "2021-11-28T01:34:36.690000Z",
"spacegroup": 25
},
{
"id": "mp-1195071",
"created_at": "2022-09-04T14:39:34.035144Z",
"structure_string": "Hg4 P8 Xe20 F88\n1.0\n8.783348 0.000000 0.000000\n0.000000 14.998212 0.000000\n0.000000 0.000000 17.904017\nHg P Xe F\n4 8 20 88\ndirect\n0.250000 0.075560 0.250000 Hg\n0.750000 0.424440 0.750000 Hg\n0.750000 0.924440 0.750000 Hg\n0.250000 0.575560 0.250000 Hg\n0.991412 0.224039 0.124623 P\n0.508588 0.224039 0.375377 P\n0.008588 0.275961 0.624623 P\n0.491412 0.275961 0.875377 P\n0.008588 0.775961 0.875377 P\n0.491412 0.775961 0.624623 P\n0.991412 0.724039 0.375377 P\n0.508588 0.724039 0.124623 P\n0.750000 0.991268 0.250000 Xe\n0.250000 0.508732 0.750000 Xe\n0.250000 0.008732 0.750000 Xe\n0.750000 0.491268 0.250000 Xe\n0.279043 0.974538 0.036888 Xe\n0.220957 0.974538 0.463112 Xe\n0.720957 0.525462 0.536888 Xe\n0.779043 0.525462 0.963112 Xe\n0.720957 0.025462 0.963112 Xe\n0.779043 0.025462 0.536888 Xe\n0.279043 0.474538 0.463112 Xe\n0.220957 0.474538 0.036888 Xe\n0.006470 0.263656 0.372976 Xe\n0.493530 0.263656 0.127024 Xe\n0.993530 0.236344 0.872976 Xe\n0.506470 0.236344 0.627024 Xe\n0.993530 0.736344 0.627024 Xe\n0.506470 0.736344 0.872976 Xe\n0.006470 0.763656 0.127024 Xe\n0.493530 0.763656 0.372976 Xe\n0.986660 0.987752 0.256564 F\n0.513340 0.987752 0.243436 F\n0.013340 0.512248 0.756564 F\n0.486660 0.512248 0.743436 F\n0.013340 0.012248 0.743436 F\n0.486660 0.012248 0.756564 F\n0.986660 0.487752 0.243436 F\n0.513340 0.487752 0.256564 F\n0.223887 0.970997 0.152436 F\n0.276113 0.970997 0.347564 F\n0.776113 0.529003 0.652436 F\n0.723887 0.529003 0.847564 F\n0.776113 0.029003 0.847564 F\n0.723887 0.029003 0.652436 F\n0.223887 0.470997 0.347564 F\n0.276113 0.470997 0.152436 F\n0.340583 0.971319 0.926946 F\n0.159417 0.971319 0.573054 F\n0.659417 0.528681 0.426946 F\n0.840583 0.528681 0.073054 F\n0.659417 0.028681 0.073054 F\n0.840583 0.028681 0.426946 F\n0.340583 0.471319 0.573054 F\n0.159417 0.471319 0.926946 F\n0.096579 0.136346 0.340695 F\n0.403421 0.136346 0.159305 F\n0.903421 0.363654 0.840695 F\n0.596579 0.363654 0.659305 F\n0.903421 0.863654 0.659305 F\n0.596579 0.863654 0.840695 F\n0.096579 0.636346 0.159305 F\n0.403421 0.636346 0.340695 F\n0.917954 0.382288 0.407156 F\n0.582046 0.382288 0.092844 F\n0.082046 0.117712 0.907156 F\n0.417954 0.117712 0.592844 F\n0.082046 0.617712 0.592844 F\n0.417954 0.617712 0.907156 F\n0.917954 0.882288 0.092844 F\n0.582046 0.882288 0.407156 F\n0.019115 0.115631 0.125323 F\n0.480885 0.115631 0.374677 F\n0.980885 0.384369 0.625323 F\n0.519115 0.384369 0.874677 F\n0.980885 0.884369 0.874677 F\n0.519115 0.884369 0.625323 F\n0.019115 0.615631 0.374677 F\n0.480885 0.615631 0.125323 F\n0.121863 0.233182 0.192132 F\n0.378137 0.233182 0.307868 F\n0.878137 0.266818 0.692132 F\n0.621863 0.266818 0.807868 F\n0.878137 0.766818 0.807868 F\n0.621863 0.766818 0.692132 F\n0.121863 0.733182 0.307868 F\n0.378137 0.733182 0.192132 F\n0.860369 0.213348 0.188238 F\n0.639631 0.213348 0.311762 F\n0.139631 0.286652 0.688238 F\n0.360369 0.286652 0.811762 F\n0.139631 0.786652 0.811762 F\n0.360369 0.786652 0.688238 F\n0.860369 0.713348 0.311762 F\n0.639631 0.713348 0.188238 F\n0.968474 0.331798 0.125441 F\n0.531526 0.331798 0.374559 F\n0.031526 0.168202 0.625441 F\n0.468474 0.168202 0.874559 F\n0.031526 0.668202 0.874559 F\n0.468474 0.668202 0.625441 F\n0.968474 0.831798 0.374559 F\n0.531526 0.831798 0.125441 F\n0.864931 0.213078 0.058767 F\n0.635069 0.213078 0.441233 F\n0.135069 0.286922 0.558767 F\n0.364931 0.286922 0.941233 F\n0.135069 0.786922 0.941233 F\n0.364931 0.786922 0.558767 F\n0.864931 0.713078 0.441233 F\n0.635069 0.713078 0.058767 F\n0.126243 0.234781 0.062263 F\n0.373757 0.234781 0.437737 F\n0.873757 0.265219 0.562263 F\n0.626243 0.265219 0.937737 F\n0.873757 0.765219 0.937737 F\n0.626243 0.765219 0.562263 F\n0.126243 0.734781 0.437737 F\n0.373757 0.734781 0.062263 F\n",
"nsites": 120,
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"elements": [
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"P",
"Xe",
"F"
],
"chemical_system": "F-Hg-P-Xe",
"density": 3.7651288664200186,
"density_atomic": 0.050878135359012054,
"volume": 2358.577002738847,
"volume_molar": 11.836402253160202,
"formula_full": "Hg4 P8 Xe20 F88",
"formula_reduced": "HgP2Xe5F22",
"formula_anonymous": "AB2C5D22",
"energy": -422.74117051,
"energy_per_atom": -3.5228430875833334,
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"updated_at": "2021-11-28T01:34:31.909000Z",
"spacegroup": 56
},
{
"id": "mp-779116",
"created_at": "2022-09-04T14:39:35.650569Z",
"structure_string": "Li8 Ti12 Sn4 O32\n1.0\n8.785328 0.000000 0.000000\n0.000000 8.785328 0.000000\n0.000000 0.000000 8.785328\nLi Ti Sn O\n8 12 4 32\ndirect\n0.130841 0.869159 0.369159 Li\n0.251599 0.751599 0.748401 Li\n0.248401 0.248401 0.248401 Li\n0.369159 0.130841 0.869159 Li\n0.630841 0.630841 0.630841 Li\n0.751599 0.748401 0.251599 Li\n0.748401 0.251599 0.751599 Li\n0.869159 0.369159 0.130841 Li\n0.128341 0.618436 0.116076 Ti\n0.118436 0.383924 0.871659 Ti\n0.116076 0.128341 0.618436 Ti\n0.383924 0.871659 0.118436 Ti\n0.381564 0.616076 0.371659 Ti\n0.371659 0.381564 0.616076 Ti\n0.628341 0.881564 0.883924 Ti\n0.618436 0.116076 0.128341 Ti\n0.616076 0.371659 0.381564 Ti\n0.883924 0.628341 0.881564 Ti\n0.881564 0.883924 0.628341 Ti\n0.871659 0.118436 0.383924 Ti\n0.985994 0.514006 0.485994 Sn\n0.514006 0.485994 0.985994 Sn\n0.485994 0.985994 0.514006 Sn\n0.014006 0.014006 0.014006 Sn\n0.086967 0.132912 0.392910 O\n0.107090 0.913033 0.632912 O\n0.117030 0.617030 0.882970 O\n0.132912 0.392910 0.086967 O\n0.120340 0.166654 0.840668 O\n0.126896 0.373104 0.626896 O\n0.159332 0.620340 0.333346 O\n0.166654 0.840668 0.120340 O\n0.333346 0.159332 0.620340 O\n0.340668 0.379660 0.833346 O\n0.373104 0.626896 0.126896 O\n0.379660 0.833346 0.340668 O\n0.367088 0.607090 0.586967 O\n0.382970 0.382970 0.382970 O\n0.392910 0.086967 0.132912 O\n0.413033 0.867088 0.892910 O\n0.586967 0.367088 0.607090 O\n0.607090 0.586967 0.367088 O\n0.617030 0.882970 0.117030 O\n0.632912 0.107090 0.913033 O\n0.620340 0.333346 0.159332 O\n0.626896 0.126896 0.373104 O\n0.659332 0.879660 0.666654 O\n0.666654 0.659332 0.879660 O\n0.833346 0.340668 0.379660 O\n0.840668 0.120340 0.166654 O\n0.873104 0.873104 0.873104 O\n0.879660 0.666654 0.659332 O\n0.867088 0.892910 0.413033 O\n0.882970 0.117030 0.617030 O\n0.892910 0.413033 0.867088 O\n0.913033 0.632912 0.107090 O\n",
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],
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"formula_full": "Li8 Ti12 Sn4 O32",
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"spacegroup": 198
},
{
"id": "mp-729033",
"created_at": "2022-09-04T14:39:35.003985Z",
"structure_string": "Mn4 Cu4 H40 Se8 Cl8 O40\n1.0\n7.214702 0.000000 0.000000\n0.000000 9.242635 0.000000\n0.000000 0.000000 18.734812\nMn Cu H Se Cl O\n4 4 40 8 8 40\ndirect\n0.933433 0.645806 0.250000 Mn\n0.566567 0.145806 0.250000 Mn\n0.066567 0.354194 0.750000 Mn\n0.433433 0.854194 0.750000 Mn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.611574 0.562778 0.440188 H\n0.888426 0.062778 0.059812 H\n0.388426 0.437222 0.940188 H\n0.111574 0.937222 0.559812 H\n0.388426 0.437222 0.559812 H\n0.111574 0.937222 0.940188 H\n0.611574 0.562778 0.059812 H\n0.888426 0.062778 0.440188 H\n0.732412 0.824769 0.342920 H\n0.767588 0.324769 0.157080 H\n0.267588 0.175231 0.842920 H\n0.232412 0.675231 0.657080 H\n0.267588 0.175231 0.657080 H\n0.232412 0.675231 0.842920 H\n0.732412 0.824769 0.157080 H\n0.767588 0.324769 0.342920 H\n0.903692 0.770017 0.385981 H\n0.596308 0.270017 0.114019 H\n0.096308 0.229983 0.885981 H\n0.403692 0.729983 0.614019 H\n0.096308 0.229983 0.614019 H\n0.403692 0.729983 0.885981 H\n0.903692 0.770017 0.114019 H\n0.596308 0.270017 0.385981 H\n0.522659 0.652759 0.250000 H\n0.977341 0.152759 0.250000 H\n0.477341 0.347241 0.750000 H\n0.022659 0.847241 0.750000 H\n0.585735 0.491265 0.250000 H\n0.914265 0.991265 0.250000 H\n0.414265 0.508735 0.750000 H\n0.085735 0.008735 0.750000 H\n0.262217 0.814960 0.290908 H\n0.237783 0.314960 0.209092 H\n0.737783 0.185040 0.790908 H\n0.762217 0.685040 0.709092 H\n0.737783 0.185040 0.709092 H\n0.762217 0.685040 0.790908 H\n0.262217 0.814960 0.209092 H\n0.237783 0.314960 0.290908 H\n0.337046 0.691455 0.452853 Se\n0.162954 0.191455 0.047147 Se\n0.662954 0.308545 0.952853 Se\n0.837046 0.808545 0.547147 Se\n0.662954 0.308545 0.547147 Se\n0.837046 0.808545 0.952853 Se\n0.337046 0.691455 0.047147 Se\n0.162954 0.191455 0.452853 Se\n0.035350 0.463339 0.346467 Cl\n0.464650 0.963339 0.153533 Cl\n0.964650 0.536661 0.846467 Cl\n0.535350 0.036661 0.653533 Cl\n0.964650 0.536661 0.653533 Cl\n0.535350 0.036661 0.846467 Cl\n0.035350 0.463339 0.153533 Cl\n0.464650 0.963339 0.346467 Cl\n0.443583 0.790089 0.520326 O\n0.056417 0.290089 0.979674 O\n0.556417 0.209911 0.020326 O\n0.943583 0.709911 0.479674 O\n0.556417 0.209911 0.479674 O\n0.943583 0.709911 0.020326 O\n0.443583 0.790089 0.979674 O\n0.056417 0.290089 0.520326 O\n0.266728 0.540704 0.500845 O\n0.233272 0.040704 0.999155 O\n0.733272 0.459296 0.000845 O\n0.766728 0.959296 0.499155 O\n0.733272 0.459296 0.499155 O\n0.766728 0.959296 0.000845 O\n0.266728 0.540704 0.999155 O\n0.233272 0.040704 0.500845 O\n0.530724 0.619907 0.406583 O\n0.969276 0.119907 0.093417 O\n0.469276 0.380093 0.906583 O\n0.030724 0.880093 0.593417 O\n0.469276 0.380093 0.593417 O\n0.030724 0.880093 0.906583 O\n0.530724 0.619907 0.093417 O\n0.969276 0.119907 0.406583 O\n0.863710 0.798571 0.337165 O\n0.636290 0.298571 0.162835 O\n0.136290 0.201429 0.837165 O\n0.363710 0.701429 0.662835 O\n0.136290 0.201429 0.662835 O\n0.363710 0.701429 0.837165 O\n0.863710 0.798571 0.162835 O\n0.636290 0.298571 0.337165 O\n0.632409 0.589619 0.250000 O\n0.867591 0.089619 0.250000 O\n0.367591 0.410381 0.750000 O\n0.132409 0.910381 0.750000 O\n0.220577 0.755481 0.250000 O\n0.279423 0.255481 0.250000 O\n0.779423 0.244519 0.750000 O\n0.720577 0.744519 0.750000 O\n",
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],
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"volume": 1249.2907936352337,
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"formula_full": "Mn4 Cu4 H40 Se8 Cl8 O40",
"formula_reduced": "MnCuH10Se2(ClO5)2",
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"spacegroup": 62
},
{
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