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{
"id": "mp-1189631",
"created_at": "2022-09-04T14:42:07.591118Z",
"structure_string": "Ce2 In12 Ni6\n1.0\n4.411097 0.000000 0.000000\n0.000000 7.704921 0.000000\n0.000000 0.000000 11.870646\nCe In Ni\n2 12 6\ndirect\n0.750000 0.750000 0.675995 Ce\n0.250000 0.250000 0.324005 Ce\n0.250000 0.750000 0.251413 In\n0.750000 0.250000 0.748587 In\n0.750000 0.750000 0.987890 In\n0.250000 0.250000 0.012110 In\n0.750000 0.949940 0.415686 In\n0.750000 0.550060 0.415686 In\n0.250000 0.050060 0.584314 In\n0.250000 0.449940 0.584314 In\n0.750000 0.049573 0.164035 In\n0.750000 0.450427 0.164035 In\n0.250000 0.950427 0.835965 In\n0.250000 0.549573 0.835965 In\n0.750000 0.250000 0.529612 Ni\n0.250000 0.750000 0.470388 Ni\n0.750000 0.074424 0.934741 Ni\n0.750000 0.425576 0.934741 Ni\n0.250000 0.925576 0.065259 Ni\n0.250000 0.574424 0.065259 Ni\n",
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{
"id": "mp-1111636",
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},
{
"id": "mp-1179661",
"created_at": "2022-09-04T14:45:59.203474Z",
"structure_string": "Ru4 N12 Cl20 O4\n1.0\n6.892108 0.000000 0.000000\n0.000000 10.527630 0.000000\n0.000000 0.000000 13.473157\nRu N Cl O\n4 12 20 4\ndirect\n0.322285 0.750000 0.110164 Ru\n0.822285 0.250000 0.389836 Ru\n0.677715 0.250000 0.889836 Ru\n0.177715 0.750000 0.610164 Ru\n0.167484 0.500615 0.858867 N\n0.667484 0.499385 0.641133 N\n0.832516 0.000615 0.141133 N\n0.332516 0.999385 0.358867 N\n0.167484 0.999385 0.858867 N\n0.667484 0.000615 0.641133 N\n0.832516 0.499385 0.141133 N\n0.332516 0.500615 0.358867 N\n0.491916 0.750000 0.009210 N\n0.991916 0.250000 0.490790 N\n0.508084 0.250000 0.990790 N\n0.008084 0.750000 0.509210 N\n0.423440 0.250000 0.774533 Cl\n0.923440 0.750000 0.725467 Cl\n0.576560 0.750000 0.225467 Cl\n0.076560 0.250000 0.274533 Cl\n0.314575 0.971943 0.111992 Cl\n0.814575 0.028057 0.388008 Cl\n0.685425 0.471943 0.888008 Cl\n0.185425 0.528057 0.611992 Cl\n0.314575 0.528057 0.111992 Cl\n0.814575 0.471943 0.388008 Cl\n0.685425 0.028057 0.888008 Cl\n0.185425 0.971943 0.611992 Cl\n0.053297 0.750000 0.005049 Cl\n0.553297 0.250000 0.494951 Cl\n0.946703 0.250000 0.994951 Cl\n0.446703 0.750000 0.505049 Cl\n0.112025 0.750000 0.243430 Cl\n0.612025 0.250000 0.256570 Cl\n0.887975 0.250000 0.756570 Cl\n0.387975 0.750000 0.743430 Cl\n0.607329 0.750000 0.947458 O\n0.107329 0.250000 0.552542 O\n0.392671 0.250000 0.052542 O\n0.892671 0.750000 0.447458 O\n",
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"spacegroup": 62
},
{
"id": "mp-1177695",
"created_at": "2022-09-04T14:43:53.971689Z",
"structure_string": "Li6 Cu2 S4\n1.0\n-2.845899 3.026499 5.598237\n2.845899 -3.026499 5.598237\n2.845899 3.026499 -5.598237\nLi Cu S\n6 2 4\ndirect\n0.982533 0.232533 0.750000 Li\n0.482533 0.232533 0.250000 Li\n0.750000 0.500000 0.250000 Li\n0.250000 0.500000 0.750000 Li\n0.517467 0.767467 0.750000 Li\n0.017467 0.767467 0.250000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.865766 0.141005 0.275239 S\n0.365766 0.590528 0.224761 S\n0.634234 0.409472 0.775239 S\n0.134234 0.858995 0.724761 S\n",
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"formula_full": "Li6 Cu2 S4",
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{
"id": "mp-1223740",
"created_at": "2022-09-04T14:47:01.331013Z",
"structure_string": "K4 H16 Pb4 I12 O8\n1.0\n4.628733 0.000000 0.000000\n0.000000 10.393478 0.000000\n0.000000 0.000000 22.909779\nK H Pb I O\n4 16 4 12 8\ndirect\n0.249723 0.361194 0.799327 K\n0.249723 0.861194 0.700673 K\n0.749723 0.638806 0.200673 K\n0.749723 0.138806 0.299327 K\n0.749626 0.417732 0.906750 H\n0.749626 0.917732 0.593250 H\n0.249626 0.582268 0.093250 H\n0.249626 0.082268 0.406750 H\n0.750621 0.530003 0.862168 H\n0.750621 0.030003 0.637832 H\n0.250621 0.469997 0.137832 H\n0.250621 0.969997 0.362168 H\n0.753328 0.354884 0.007478 H\n0.753328 0.854884 0.492522 H\n0.253328 0.645116 0.992522 H\n0.253328 0.145116 0.507478 H\n0.572313 0.481110 0.996311 H\n0.072313 0.518890 0.003689 H\n0.072313 0.018890 0.496311 H\n0.572313 0.981110 0.503689 H\n0.750020 0.957873 0.905100 Pb\n0.750020 0.457873 0.594900 Pb\n0.250020 0.042127 0.094900 Pb\n0.250020 0.542127 0.405100 Pb\n0.748556 0.843143 0.048533 I\n0.748556 0.343143 0.451467 I\n0.248556 0.156857 0.951467 I\n0.248556 0.656857 0.548533 I\n0.248930 0.751690 0.869420 I\n0.248930 0.251690 0.630580 I\n0.748930 0.248310 0.130580 I\n0.748930 0.748310 0.369420 I\n0.749921 0.083327 0.783836 I\n0.749921 0.583327 0.716164 I\n0.249921 0.916673 0.216164 I\n0.249921 0.416673 0.283836 I\n0.749136 0.435866 0.864185 O\n0.749136 0.935866 0.635815 O\n0.249136 0.564134 0.135815 O\n0.249136 0.064134 0.364185 O\n0.756526 0.435972 0.985780 O\n0.756526 0.935972 0.514220 O\n0.256526 0.564028 0.014220 O\n0.256526 0.064028 0.485780 O\n",
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],
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"density_atomic": 0.03992167415599732,
"volume": 1102.1581867550512,
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"formula_full": "K4 H16 Pb4 I12 O8",
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{
"id": "mp-984696",
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"structure_string": "Hf3 Tl12 Te12\n1.0\n6.454483 -7.473004 0.000000\n6.454483 7.473004 0.000000\n-2.197767 0.000000 9.626836\nHf Tl Te\n3 12 12\ndirect\n0.755408 0.755408 0.755408 Hf\n0.244592 0.244592 0.244592 Hf\n0.500000 0.500000 0.500000 Hf\n0.665011 0.117827 0.988297 Tl\n0.988297 0.665011 0.117827 Tl\n0.117827 0.988297 0.665011 Tl\n0.334989 0.882173 0.011703 Tl\n0.011703 0.334989 0.882173 Tl\n0.882173 0.011703 0.334989 Tl\n0.635298 0.466544 0.129591 Tl\n0.129591 0.635298 0.466544 Tl\n0.466544 0.129591 0.635298 Tl\n0.364702 0.533456 0.870409 Tl\n0.870409 0.364702 0.533456 Tl\n0.533456 0.870409 0.364702 Tl\n0.705396 0.804044 0.035594 Te\n0.035594 0.705396 0.804044 Te\n0.804044 0.035594 0.705396 Te\n0.294604 0.195957 0.964406 Te\n0.964406 0.294604 0.195956 Te\n0.195956 0.964406 0.294604 Te\n0.452898 0.759474 0.658085 Te\n0.658085 0.452898 0.759474 Te\n0.759474 0.658085 0.452898 Te\n0.547102 0.240526 0.341915 Te\n0.341915 0.547102 0.240526 Te\n0.240526 0.341915 0.547102 Te\n",
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{
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"structure_string": "Ag2 Br2 O8\n1.0\n-2.590699 2.590699 6.548981\n2.590699 -2.590699 6.548981\n2.590699 2.590699 -6.548981\nAg Br O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Br\n0.250000 0.750000 0.500000 Br\n0.661871 0.298645 0.101908 O\n0.553263 0.690037 0.601908 O\n0.309963 0.911871 0.863226 O\n0.701355 0.803263 0.363226 O\n0.440037 0.338129 0.636774 O\n0.048645 0.446737 0.136774 O\n0.088129 0.951355 0.398092 O\n0.196737 0.559963 0.898092 O\n",
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{
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{
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"energy_uncorrected": -16.90879827,
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"updated_at": "2021-11-28T01:38:25.570000Z",
"spacegroup": 123
},
{
"id": "mp-1178038",
"created_at": "2022-09-04T14:45:00.426068Z",
"structure_string": "Li2 Bi1 S2\n1.0\n-2.006394 2.020188 6.745673\n2.006394 -2.020188 6.745673\n2.006394 2.020188 -6.745673\nLi Bi S\n2 1 2\ndirect\n0.260281 0.260281 0.000000 Li\n0.739719 0.739719 0.000000 Li\n0.000000 0.000000 0.000000 Bi\n0.851827 0.351827 0.500000 S\n0.148173 0.648173 0.500000 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 4.357387769251026,
"density_atomic": 0.045716894421943474,
"volume": 109.36875881927949,
"volume_molar": 13.172681207123851,
"formula_full": "Li2 Bi1 S2",
"formula_reduced": "Li2BiS2",
"formula_anonymous": "AB2C2",
"energy": -21.13583285,
"energy_per_atom": -4.22716657,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -20.12983285,
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"total_magnetization": 0.0036069,
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"updated_at": "2021-11-28T01:36:52.425000Z",
"spacegroup": 71
},
{
"id": "mp-1191159",
"created_at": "2022-09-04T14:40:23.040775Z",
"structure_string": "Li8 Pr8 Sn8\n1.0\n4.798798 -8.311762 0.000000\n4.798798 8.311762 0.000000\n0.000000 0.000000 7.764345\nLi Pr Sn\n8 8 8\ndirect\n0.833672 0.166328 0.711882 Li\n0.833672 0.667343 0.711882 Li\n0.332657 0.166328 0.711882 Li\n0.166328 0.833672 0.211882 Li\n0.166328 0.332657 0.211882 Li\n0.667343 0.833672 0.211882 Li\n0.666667 0.333333 0.339650 Li\n0.333333 0.666667 0.839650 Li\n0.487133 0.512867 0.504388 Pr\n0.487133 0.974266 0.504388 Pr\n0.025734 0.512867 0.504388 Pr\n0.512867 0.487133 0.004388 Pr\n0.512867 0.025734 0.004388 Pr\n0.974266 0.487133 0.004388 Pr\n0.000000 0.000000 0.497343 Pr\n0.000000 0.000000 0.997343 Pr\n0.832968 0.167032 0.271178 Sn\n0.832968 0.665936 0.271178 Sn\n0.334064 0.167032 0.271178 Sn\n0.167032 0.832968 0.771178 Sn\n0.167032 0.334064 0.771178 Sn\n0.665936 0.832968 0.771178 Sn\n0.666667 0.333333 0.729666 Sn\n0.333333 0.666667 0.229666 Sn\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Pr",
"Sn"
],
"chemical_system": "Li-Pr-Sn",
"density": 5.717043230373733,
"density_atomic": 0.03874813937894748,
"volume": 619.3845790964509,
"volume_molar": 15.541754666217424,
"formula_full": "Li8 Pr8 Sn8",
"formula_reduced": "LiPrSn",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:55.070000Z",
"spacegroup": 186
}
]
}