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{
"id": "mp-4013",
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{
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"elements": [
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"volume": 610.6860325720955,
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"formula_full": "Gd4 Mo6 O24",
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"updated_at": "2021-11-28T01:35:56.821000Z",
"spacegroup": 113
},
{
"id": "mp-1221166",
"created_at": "2022-09-04T14:42:44.401669Z",
"structure_string": "Na4 H8 Pd1 Pt1\n1.0\n-2.662942 -2.662746 3.361003\n-2.662942 2.662746 -3.361003\n0.000000 -5.325226 -6.721820\nNa H Pd Pt\n4 8 1 1\ndirect\n0.374240 0.625760 0.124683 Na\n0.875790 0.124210 0.625300 Na\n0.124210 0.875790 0.374700 Na\n0.625760 0.374240 0.875317 Na\n0.170825 0.390434 0.390379 H\n0.669893 0.889859 0.889848 H\n0.330107 0.110141 0.110152 H\n0.829175 0.609566 0.609621 H\n0.609566 0.829175 0.390379 H\n0.110141 0.330107 0.889848 H\n0.889859 0.669893 0.110152 H\n0.390434 0.170825 0.609621 H\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 14,
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"elements": [
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"chemical_system": "H-Na-Pd-Pt",
"density": 3.4972762228363674,
"density_atomic": 0.07343355530719167,
"volume": 190.64853855208776,
"volume_molar": 8.20080239177828,
"formula_full": "Na4 H8 Pd1 Pt1",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 12
},
{
"id": "mp-1221987",
"created_at": "2022-09-04T14:42:44.403132Z",
"structure_string": "Mn2 Cr1 Se3\n1.0\n-1.902706 2.707648 5.646722\n1.902706 -2.707648 5.646722\n1.902706 2.707648 -5.646722\nMn Cr Se\n2 1 3\ndirect\n0.666813 0.666813 0.000000 Mn\n0.333187 0.333187 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.837576 0.337576 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.162424 0.662424 0.500000 Se\n",
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"elements": [
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],
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"density": 5.690257085198115,
"density_atomic": 0.051562143103704314,
"volume": 116.36444179468074,
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"formula_full": "Mn2 Cr1 Se3",
"formula_reduced": "Mn2CrSe3",
"formula_anonymous": "AB2C3",
"energy": -41.87194051,
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"updated_at": "2021-11-28T01:35:59.334000Z",
"spacegroup": 71
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{
"id": "mp-20923",
"created_at": "2022-09-04T14:42:44.403498Z",
"structure_string": "Eu4 Sb4 Pt4\n1.0\n4.679978 0.000000 0.000000\n0.000000 7.590285 0.000000\n0.000000 0.000000 8.009446\nEu Sb Pt\n4 4 4\ndirect\n0.750000 0.491299 0.804145 Eu\n0.250000 0.008701 0.304145 Eu\n0.750000 0.991299 0.695855 Eu\n0.250000 0.508701 0.195855 Eu\n0.250000 0.683915 0.590332 Sb\n0.250000 0.183915 0.909668 Sb\n0.750000 0.316085 0.409668 Sb\n0.750000 0.816085 0.090332 Sb\n0.250000 0.804557 0.914159 Pt\n0.250000 0.304557 0.585841 Pt\n0.750000 0.695443 0.414159 Pt\n0.750000 0.195443 0.085841 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Pt"
],
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"density": 10.944595889168259,
"density_atomic": 0.042177115383269265,
"volume": 284.51447878676254,
"volume_molar": 14.278218662599318,
"formula_full": "Eu4 Sb4 Pt4",
"formula_reduced": "EuSbPt",
"formula_anonymous": "ABC",
"energy": -94.80032031,
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"spacegroup": 62
},
{
"id": "mp-1212214",
"created_at": "2022-09-04T14:42:44.408523Z",
"structure_string": "Ho10 Tl6\n1.0\n8.010234 0.000000 0.000000\n0.000000 8.010234 0.000000\n-4.005117 -4.005117 7.180422\nHo Tl\n10 6\ndirect\n0.312158 0.812158 0.302805 Ho\n0.687842 0.187842 0.697195 Ho\n0.990647 0.490647 0.302805 Ho\n0.490647 0.312158 0.302805 Ho\n0.187842 0.009353 0.697195 Ho\n0.009353 0.509353 0.697195 Ho\n0.509353 0.687842 0.697195 Ho\n0.812158 0.990647 0.302805 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.635240 0.135240 0.000000 Tl\n0.364760 0.864760 0.000000 Tl\n0.864760 0.635240 0.000000 Tl\n0.135240 0.364760 0.000000 Tl\n0.250000 0.250000 0.500000 Tl\n0.750000 0.750000 0.500000 Tl\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ho-Tl",
"density": 10.364244513046499,
"density_atomic": 0.03472798677714159,
"volume": 460.72351105971416,
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"formula_full": "Ho10 Tl6",
"formula_reduced": "Ho5Tl3",
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"updated_at": "2021-11-28T01:35:57.197000Z",
"spacegroup": 140
},
{
"id": "mp-1239199",
"created_at": "2022-09-04T14:42:44.409495Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n7.244211 0.000000 0.000000\n0.000000 7.413271 0.000000\n0.000000 0.000000 10.153195\nTa Cr Ag S\n2 6 4 16\ndirect\n0.000000 0.469033 0.500000 Ta\n0.500000 0.530967 0.500000 Ta\n0.255956 0.753540 0.248678 Cr\n0.744044 0.753540 0.751322 Cr\n0.244044 0.246460 0.248678 Cr\n0.755956 0.246460 0.751322 Cr\n0.000000 0.996322 0.000000 Cr\n0.500000 0.003678 0.000000 Cr\n0.750000 0.000000 0.363890 Ag\n0.750000 0.500000 0.109291 Ag\n0.250000 0.000000 0.636110 Ag\n0.250000 0.500000 0.890709 Ag\n0.746397 0.783966 0.984299 S\n0.239807 0.729736 0.492960 S\n0.739807 0.270264 0.507040 S\n0.246397 0.216034 0.015701 S\n0.036430 0.995525 0.236536 S\n0.972840 0.504429 0.739909 S\n0.536430 0.004475 0.763464 S\n0.472840 0.495571 0.260091 S\n0.260193 0.270264 0.492960 S\n0.753603 0.216034 0.984299 S\n0.253603 0.783966 0.015701 S\n0.760193 0.729736 0.507040 S\n0.527160 0.495571 0.739909 S\n0.463570 0.004475 0.236536 S\n0.027160 0.504429 0.260091 S\n0.963570 0.995525 0.763464 S\n",
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],
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"density": 4.928642183701023,
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"volume": 545.2600701817779,
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"formula_full": "Ta2 Cr6 Ag4 S16",
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{
"id": "mp-781825",
"created_at": "2022-09-04T14:42:44.419384Z",
"structure_string": "Li18 Cu4 H8 O16\n1.0\n5.482162 0.000000 0.000000\n0.000000 7.516795 0.000000\n0.000000 0.000000 10.836889\nLi Cu H O\n18 4 8 16\ndirect\n0.805190 0.500000 0.950176 Li\n0.812448 0.000000 0.276114 Li\n0.972614 0.749740 0.161450 Li\n0.972614 0.250260 0.161450 Li\n0.027386 0.249740 0.661450 Li\n0.027386 0.750260 0.661450 Li\n0.187552 0.500000 0.776114 Li\n0.194810 0.000000 0.450176 Li\n0.301737 0.500000 0.544172 Li\n0.299012 0.000000 0.228198 Li\n0.319614 0.000000 0.719200 Li\n0.448393 0.745944 0.340035 Li\n0.448393 0.254056 0.340035 Li\n0.551607 0.245944 0.840035 Li\n0.551607 0.754056 0.840035 Li\n0.680386 0.500000 0.219200 Li\n0.700988 0.500000 0.728198 Li\n0.698263 0.000000 0.044172 Li\n0.754794 0.000000 0.523788 Cu\n0.245206 0.500000 0.023788 Cu\n0.240354 0.000000 0.980783 Cu\n0.759646 0.500000 0.480783 Cu\n0.984670 0.776833 0.882612 H\n0.984670 0.223167 0.882612 H\n0.015330 0.276833 0.382612 H\n0.015330 0.723167 0.382612 H\n0.499798 0.762299 0.609004 H\n0.499798 0.237701 0.609004 H\n0.500202 0.262299 0.109004 H\n0.500202 0.737701 0.109004 H\n0.909153 0.312507 0.829266 O\n0.909153 0.687493 0.829266 O\n0.974689 0.500000 0.602488 O\n0.973257 0.500000 0.114271 O\n0.026743 0.000000 0.614271 O\n0.025311 0.000000 0.102488 O\n0.090847 0.187493 0.329266 O\n0.090847 0.812507 0.329266 O\n0.401054 0.707828 0.674637 O\n0.401054 0.292172 0.674637 O\n0.467511 0.500000 0.904916 O\n0.505052 0.500000 0.379354 O\n0.494948 0.000000 0.879354 O\n0.532489 0.000000 0.404916 O\n0.598946 0.792172 0.174637 O\n0.598946 0.207828 0.174637 O\n",
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"elements": [
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"density_atomic": 0.1030074498507113,
"volume": 446.5696419692731,
"volume_molar": 5.846315745829926,
"formula_full": "Li18 Cu4 H8 O16",
"formula_reduced": "Li9Cu2(HO2)4",
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"energy": -234.60819734,
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"spacegroup": 31
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{
"id": "mp-1202461",
"created_at": "2022-09-04T14:42:44.427901Z",
"structure_string": "Li2 Ca4 Mn4 Si10 H2 O30\n1.0\n6.922236 0.000000 0.000000\n-0.622242 7.749538 0.000000\n-0.457534 -3.364085 11.392101\nLi Ca Mn Si H O\n2 4 4 10 2 30\ndirect\n0.666955 0.344533 0.877097 Li\n0.333045 0.655467 0.122903 Li\n0.860940 0.193879 0.058478 Ca\n0.139060 0.806121 0.941522 Ca\n0.715704 0.764205 0.476944 Ca\n0.284296 0.235795 0.523056 Ca\n0.938050 0.407595 0.352703 Mn\n0.061950 0.592405 0.647297 Mn\n0.822724 0.954812 0.763168 Mn\n0.177276 0.045188 0.236832 Mn\n0.650610 0.720911 0.948163 Si\n0.349390 0.279089 0.051837 Si\n0.577541 0.535660 0.679373 Si\n0.422459 0.464340 0.320627 Si\n0.784690 0.192670 0.549791 Si\n0.215310 0.807330 0.450209 Si\n0.702999 0.002772 0.281607 Si\n0.297001 0.997228 0.718393 Si\n0.891444 0.659385 0.154509 Si\n0.108556 0.340615 0.845491 Si\n0.514566 0.073657 0.880550 H\n0.485434 0.926343 0.119450 H\n0.455466 0.792608 0.009166 O\n0.544534 0.207392 0.990834 O\n0.809366 0.877089 0.932442 O\n0.190634 0.122911 0.067558 O\n0.589413 0.558542 0.823735 O\n0.410587 0.441458 0.176265 O\n0.746954 0.673318 0.652000 O\n0.253046 0.326682 0.348000 O\n0.637708 0.458829 0.375027 O\n0.362292 0.541171 0.624973 O\n0.620494 0.318221 0.622762 O\n0.379506 0.681779 0.377238 O\n0.835796 0.037531 0.608352 O\n0.164204 0.962469 0.391648 O\n0.964828 0.322305 0.525938 O\n0.035172 0.677695 0.474062 O\n0.661878 0.071718 0.422243 O\n0.338122 0.928282 0.577757 O\n0.871809 0.124787 0.241628 O\n0.128191 0.875213 0.758372 O\n0.507287 0.000390 0.789594 O\n0.492713 0.999610 0.210406 O\n0.763409 0.792780 0.257376 O\n0.236591 0.207220 0.742624 O\n0.930288 0.479722 0.190001 O\n0.069712 0.520278 0.809999 O\n0.911690 0.228676 0.868701 O\n0.088310 0.771324 0.131299 O\n0.751541 0.602362 0.028788 O\n0.248459 0.397638 0.971212 O\n",
"nsites": 52,
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"formula_full": "Li2 Ca4 Mn4 Si10 H2 O30",
"formula_reduced": "LiCa2Mn2Si5HO15",
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{
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},
{
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},
{
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"structure_string": "Ba2 H8 O12\n1.0\n6.377575 0.000000 0.000000\n-0.427819 6.698060 0.000000\n-1.262806 -1.320781 6.546589\nBa H O\n2 8 12\ndirect\n0.162348 0.766014 0.677170 Ba\n0.857100 0.175545 0.222611 Ba\n0.352386 0.981003 0.256162 H\n0.321917 0.317700 0.129078 H\n0.628057 0.741220 0.406300 H\n0.570676 0.957957 0.727897 H\n0.301567 0.341657 0.503241 H\n0.003336 0.246411 0.696188 H\n0.775943 0.108918 0.637247 H\n0.876361 0.695068 0.156389 H\n0.263887 0.030979 0.128040 O\n0.893766 0.764301 0.302539 O\n0.837830 0.822191 0.914369 O\n0.930041 0.114949 0.620262 O\n0.409263 0.201607 0.106447 O\n0.746753 0.639901 0.387019 O\n0.627925 0.867794 0.903543 O\n0.181043 0.414524 0.455240 O\n0.517990 0.045561 0.615445 O\n0.918279 0.473901 0.969825 O\n0.463604 0.888755 0.423255 O\n0.117496 0.470940 0.939324 O\n",
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]
}