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"results": [
{
"id": "mp-1204271",
"created_at": "2022-09-04T14:46:19.544207Z",
"structure_string": "Hf28 Tl72 Pb8 S100\n1.0\n17.714951 0.000000 -0.000000\n0.000000 17.714951 0.000000\n-0.000000 -0.000000 17.714951\nHf Tl Pb S\n28 72 8 100\ndirect\n0.149975 0.512075 0.159344 Hf\n0.850025 0.012075 0.340656 Hf\n0.350025 0.487925 0.659344 Hf\n0.649975 0.987925 0.840656 Hf\n0.159344 0.149975 0.512075 Hf\n0.340656 0.850025 0.012075 Hf\n0.659344 0.350025 0.487925 Hf\n0.840656 0.649975 0.987925 Hf\n0.512075 0.159344 0.149975 Hf\n0.012075 0.340656 0.850025 Hf\n0.487925 0.659344 0.350025 Hf\n0.987925 0.840656 0.649975 Hf\n0.850025 0.487925 0.840656 Hf\n0.149975 0.987925 0.659344 Hf\n0.649975 0.512075 0.340656 Hf\n0.350025 0.012075 0.159344 Hf\n0.840656 0.850025 0.487925 Hf\n0.659344 0.149975 0.987925 Hf\n0.340656 0.649975 0.512075 Hf\n0.159344 0.350025 0.012075 Hf\n0.487925 0.840656 0.850025 Hf\n0.987925 0.659344 0.149975 Hf\n0.512075 0.340656 0.649975 Hf\n0.012075 0.159344 0.350025 Hf\n-0.000000 0.000000 0.500000 Hf\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 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0.332554 Tl\n0.676327 0.655480 0.832554 Tl\n0.667446 0.323673 0.155480 Tl\n0.167446 0.176327 0.844520 Tl\n0.332554 0.823673 0.344520 Tl\n0.832554 0.676327 0.655480 Tl\n0.844520 0.332554 0.676327 Tl\n0.155480 0.832554 0.823673 Tl\n0.655480 0.667446 0.176327 Tl\n0.344520 0.167446 0.323673 Tl\n0.676327 0.844520 0.332554 Tl\n0.823673 0.155480 0.832554 Tl\n0.176327 0.655480 0.667446 Tl\n0.323673 0.344520 0.167446 Tl\n0.332554 0.676327 0.844520 Tl\n0.832554 0.823673 0.155480 Tl\n0.667446 0.176327 0.655480 Tl\n0.167446 0.323673 0.344520 Tl\n0.013721 0.666172 0.480791 Tl\n0.986279 0.166172 0.019209 Tl\n0.486279 0.333828 0.980791 Tl\n0.513721 0.833828 0.519209 Tl\n0.480791 0.013721 0.666172 Tl\n0.019209 0.986279 0.166172 Tl\n0.980791 0.486279 0.333828 Tl\n0.519209 0.513721 0.833828 Tl\n0.666172 0.480791 0.013721 Tl\n0.166172 0.019209 0.986279 Tl\n0.333828 0.980791 0.486279 Tl\n0.833828 0.519209 0.513721 Tl\n0.986279 0.333828 0.519209 Tl\n0.013721 0.833828 0.980791 Tl\n0.513721 0.666172 0.019209 Tl\n0.486279 0.166172 0.480791 Tl\n0.519209 0.986279 0.333828 Tl\n0.980791 0.013721 0.833828 Tl\n0.019209 0.513721 0.666172 Tl\n0.480791 0.486279 0.166172 Tl\n0.333828 0.519209 0.986279 Tl\n0.833828 0.980791 0.013721 Tl\n0.666172 0.019209 0.513721 Tl\n0.166172 0.480791 0.486279 Tl\n0.323364 0.676636 0.176636 Pb\n0.676636 0.176636 0.323364 Pb\n0.176636 0.323364 0.676636 Pb\n0.823364 0.823364 0.823364 Pb\n0.676636 0.323364 0.823364 Pb\n0.323364 0.823364 0.676636 Pb\n0.823364 0.676636 0.323364 Pb\n0.176636 0.176636 0.176636 Pb\n0.145966 0.509118 0.298400 S\n0.854034 0.009118 0.201600 S\n0.354034 0.490882 0.798400 S\n0.645966 0.990882 0.701600 S\n0.298400 0.145966 0.509118 S\n0.201600 0.854034 0.009118 S\n0.798400 0.354034 0.490882 S\n0.701600 0.645966 0.990882 S\n0.509118 0.298400 0.145966 S\n0.009118 0.201600 0.854034 S\n0.490882 0.798400 0.354034 S\n0.990882 0.701600 0.645966 S\n0.854034 0.490882 0.701600 S\n0.145966 0.990882 0.798400 S\n0.645966 0.509118 0.201600 S\n0.354034 0.009118 0.298400 S\n0.701600 0.854034 0.490882 S\n0.798400 0.145966 0.990882 S\n0.201600 0.645966 0.509118 S\n0.298400 0.354034 0.009118 S\n0.490882 0.701600 0.854034 S\n0.990882 0.798400 0.145966 S\n0.509118 0.201600 0.645966 S\n0.009118 0.298400 0.354034 S\n0.001756 0.509514 0.144253 S\n0.998244 0.009514 0.355747 S\n0.498244 0.490486 0.644253 S\n0.501756 0.990486 0.855747 S\n0.144253 0.001756 0.509514 S\n0.355747 0.998244 0.009514 S\n0.644253 0.498244 0.490486 S\n0.855747 0.501756 0.990486 S\n0.509514 0.144253 0.001756 S\n0.009514 0.355747 0.998244 S\n0.490486 0.644253 0.498244 S\n0.990486 0.855747 0.501756 S\n0.998244 0.490486 0.855747 S\n0.001756 0.990486 0.644253 S\n0.501756 0.509514 0.355747 S\n0.498244 0.009514 0.144253 S\n0.855747 0.998244 0.490486 S\n0.644253 0.001756 0.990486 S\n0.355747 0.501756 0.509514 S\n0.144253 0.498244 0.009514 S\n0.490486 0.855747 0.998244 S\n0.990486 0.644253 0.001756 S\n0.509514 0.355747 0.501756 S\n0.009514 0.144253 0.498244 S\n0.291266 0.525206 0.155963 S\n0.708734 0.025206 0.344037 S\n0.208734 0.474794 0.655963 S\n0.791266 0.974794 0.844037 S\n0.155963 0.291266 0.525206 S\n0.344037 0.708734 0.025206 S\n0.655963 0.208734 0.474794 S\n0.844037 0.791266 0.974794 S\n0.525206 0.155963 0.291266 S\n0.025206 0.344037 0.708734 S\n0.474794 0.655963 0.208734 S\n0.974794 0.844037 0.791266 S\n0.708734 0.474794 0.844037 S\n0.291266 0.974794 0.655963 S\n0.791266 0.525206 0.344037 S\n0.208734 0.025206 0.155963 S\n0.844037 0.708734 0.474794 S\n0.655963 0.291266 0.974794 S\n0.344037 0.791266 0.525206 S\n0.155963 0.208734 0.025206 S\n0.474794 0.844037 0.708734 S\n0.974794 0.655963 0.291266 S\n0.525206 0.344037 0.791266 S\n0.025206 0.155963 0.208734 S\n0.344794 0.648630 0.365088 S\n0.655206 0.148630 0.134912 S\n0.155206 0.351370 0.865088 S\n0.844794 0.851370 0.634912 S\n0.365088 0.344794 0.648630 S\n0.134912 0.655206 0.148630 S\n0.865088 0.155206 0.351370 S\n0.634912 0.844794 0.851370 S\n0.648630 0.365088 0.344794 S\n0.148630 0.134912 0.655206 S\n0.351370 0.865088 0.155206 S\n0.851370 0.634912 0.844794 S\n0.655206 0.351370 0.634912 S\n0.344794 0.851370 0.865088 S\n0.844794 0.648630 0.134912 S\n0.155206 0.148630 0.365088 S\n0.634912 0.655206 0.351370 S\n0.865088 0.344794 0.851370 S\n0.134912 0.844794 0.648630 S\n0.365088 0.155206 0.148630 S\n0.351370 0.634912 0.655206 S\n0.851370 0.865088 0.344794 S\n0.648630 0.134912 0.844794 S\n0.148630 0.365088 0.155206 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n-0.000000 0.500000 0.500000 S\n-0.000000 0.000000 -0.000000 S\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Hf",
"Tl",
"Pb",
"S"
],
"chemical_system": "Hf-Pb-S-Tl",
"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
"volume": 5559.296869282525,
"volume_molar": 16.095609746849366,
"formula_full": "Hf28 Tl72 Pb8 S100",
"formula_reduced": "Hf7Tl18Pb2S25",
"formula_anonymous": "A2B7C18D25",
"energy": -1127.67504012,
"energy_per_atom": -5.421514615961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.37504012,
"band_gap": 1.4819,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.123000Z",
"spacegroup": 205
},
{
"id": "mp-1196799",
"created_at": "2022-09-04T14:41:36.205129Z",
"structure_string": "H96 Rh8 N32 Cl12 O60\n1.0\n12.432742 0.000000 0.000000\n0.000000 10.896708 0.000000\n-7.987015 0.000000 15.566406\nH Rh N Cl O\n96 8 32 12 60\ndirect\n0.049937 0.650049 0.570059 H\n0.049937 0.849951 0.070059 H\n0.950063 0.349951 0.429941 H\n0.950063 0.150049 0.929941 H\n0.098401 0.772358 0.633829 H\n0.098401 0.727642 0.133829 H\n0.901599 0.227642 0.366171 H\n0.901599 0.272358 0.866171 H\n0.952968 0.740495 0.581130 H\n0.952968 0.759505 0.081130 H\n0.047032 0.259505 0.418870 H\n0.047032 0.240495 0.918870 H\n0.026256 0.438774 0.596651 H\n0.026256 0.061226 0.096651 H\n0.973744 0.561226 0.403349 H\n0.973744 0.938774 0.903349 H\n0.998351 0.366403 0.669691 H\n0.998351 0.133597 0.169691 H\n0.001649 0.633597 0.330309 H\n0.001649 0.866403 0.830309 H\n0.139044 0.389022 0.686226 H\n0.139044 0.110978 0.186226 H\n0.860956 0.610978 0.313774 H\n0.860956 0.889022 0.813774 H\n0.823218 0.615411 0.624795 H\n0.823218 0.884589 0.124795 H\n0.176782 0.384589 0.375205 H\n0.176782 0.115411 0.875205 H\n0.857197 0.644068 0.725863 H\n0.857197 0.855932 0.225863 H\n0.142803 0.355932 0.274137 H\n0.142803 0.144068 0.774137 H\n0.853458 0.500210 0.693251 H\n0.853458 0.999790 0.193251 H\n0.146542 0.499790 0.306749 H\n0.146542 0.000210 0.806749 H\n0.177418 0.470959 0.869545 H\n0.177418 0.029041 0.369545 H\n0.822582 0.529041 0.130455 H\n0.822582 0.970959 0.630455 H\n0.042901 0.412449 0.808861 H\n0.042901 0.087551 0.308861 H\n0.957099 0.587551 0.191139 H\n0.957099 0.912449 0.691139 H\n0.053318 0.535614 0.867570 H\n0.053318 0.964386 0.367570 H\n0.946682 0.464386 0.132430 H\n0.946682 0.035614 0.632430 H\n0.369936 0.748737 0.982764 H\n0.369936 0.751263 0.482764 H\n0.630064 0.251263 0.017236 H\n0.630064 0.248737 0.517236 H\n0.343437 0.608082 0.942792 H\n0.343437 0.891918 0.442792 H\n0.656563 0.391918 0.057208 H\n0.656563 0.108082 0.557208 H\n0.228437 0.707135 0.917281 H\n0.228437 0.792865 0.417281 H\n0.771563 0.292865 0.082719 H\n0.771563 0.207135 0.582719 H\n0.533270 0.635033 0.927859 H\n0.533270 0.864967 0.427859 H\n0.466730 0.364967 0.072141 H\n0.466730 0.135033 0.572141 H\n0.566166 0.726472 0.867363 H\n0.566166 0.773528 0.367363 H\n0.433834 0.273528 0.132637 H\n0.433834 0.226472 0.632637 H\n0.500422 0.593654 0.829170 H\n0.500422 0.906346 0.329170 H\n0.499578 0.406346 0.170830 H\n0.499578 0.093654 0.670830 H\n0.506202 0.917749 0.910440 H\n0.506202 0.582251 0.410440 H\n0.493798 0.082251 0.089560 H\n0.493798 0.417749 0.589560 H\n0.384863 0.945382 0.923074 H\n0.384863 0.554618 0.423074 H\n0.615137 0.054618 0.076926 H\n0.615137 0.445382 0.576926 H\n0.389820 0.989609 0.835242 H\n0.389820 0.510391 0.335242 H\n0.610180 0.010391 0.164758 H\n0.610180 0.489609 0.664758 H\n0.437822 0.791998 0.720215 H\n0.437822 0.708002 0.220215 H\n0.562178 0.208002 0.279785 H\n0.562178 0.291998 0.779785 H\n0.330780 0.894666 0.694965 H\n0.330780 0.605334 0.194965 H\n0.669220 0.105334 0.305035 H\n0.669220 0.394666 0.805035 H\n0.299114 0.752866 0.656836 H\n0.299114 0.747134 0.156836 H\n0.700886 0.247134 0.343164 H\n0.700886 0.252866 0.843164 H\n0.066354 0.599661 0.723861 Rh\n0.066354 0.900339 0.223861 Rh\n0.933646 0.400339 0.276139 Rh\n0.933646 0.099661 0.776139 Rh\n0.328155 0.750785 0.818147 Rh\n0.328155 0.749215 0.318147 Rh\n0.671845 0.249215 0.181853 Rh\n0.671845 0.250785 0.681853 Rh\n0.036983 0.701551 0.614160 N\n0.036983 0.798449 0.114160 N\n0.963017 0.298449 0.385840 N\n0.963017 0.201551 0.885840 N\n0.054967 0.429088 0.661218 N\n0.054967 0.070912 0.161218 N\n0.945033 0.570912 0.338782 N\n0.945033 0.929088 0.838782 N\n0.878247 0.589252 0.686888 N\n0.878247 0.910748 0.186888 N\n0.121753 0.410748 0.313112 N\n0.121753 0.089252 0.813112 N\n0.088694 0.493847 0.831261 N\n0.088694 0.006153 0.331261 N\n0.911306 0.506153 0.168739 N\n0.911306 0.993847 0.668739 N\n0.316899 0.698110 0.929022 N\n0.316899 0.801890 0.429022 N\n0.683101 0.301890 0.070978 N\n0.683101 0.198110 0.570978 N\n0.501177 0.667081 0.865960 N\n0.501177 0.832919 0.365960 N\n0.498823 0.332919 0.134040 N\n0.498823 0.167081 0.634040 N\n0.413361 0.919099 0.878779 N\n0.413361 0.580901 0.378779 N\n0.586639 0.080901 0.121221 N\n0.586639 0.419099 0.621221 N\n0.350787 0.803588 0.710668 N\n0.350787 0.696412 0.210668 N\n0.649213 0.196412 0.289332 N\n0.649213 0.303588 0.789332 N\n0.265080 0.510338 0.554629 Cl\n0.265080 0.989662 0.054629 Cl\n0.734920 0.489662 0.445371 Cl\n0.734920 0.010338 0.945371 Cl\n0.818276 0.581609 0.896895 Cl\n0.818276 0.918391 0.396895 Cl\n0.181724 0.418391 0.103105 Cl\n0.181724 0.081609 0.603105 Cl\n0.391104 0.328747 0.878545 Cl\n0.391104 0.171253 0.378545 Cl\n0.608896 0.671253 0.121455 Cl\n0.608896 0.828747 0.621455 Cl\n0.080650 0.760617 0.785476 O\n0.080650 0.739383 0.285476 O\n0.919350 0.239383 0.214524 O\n0.919350 0.260617 0.714524 O\n0.167030 0.837077 0.772573 O\n0.167030 0.662923 0.272573 O\n0.832970 0.162923 0.227427 O\n0.832970 0.337077 0.727427 O\n0.239815 0.605701 0.756967 O\n0.239815 0.894299 0.256967 O\n0.760185 0.394299 0.243033 O\n0.760185 0.105701 0.743033 O\n0.143539 0.460743 0.525887 O\n0.143539 0.039257 0.025887 O\n0.856461 0.539257 0.474113 O\n0.856461 0.960743 0.974113 O\n0.313252 0.465536 0.496628 O\n0.313252 0.034464 0.996628 O\n0.686748 0.534464 0.503372 O\n0.686748 0.965536 0.003372 O\n0.344610 0.470999 0.641284 O\n0.344610 0.029001 0.141284 O\n0.655390 0.529001 0.358716 O\n0.655390 0.970999 0.858716 O\n0.257013 0.644487 0.549378 O\n0.257013 0.855513 0.049378 O\n0.742987 0.355513 0.450622 O\n0.742987 0.144487 0.950622 O\n0.903684 0.645091 0.874447 O\n0.903684 0.854909 0.374447 O\n0.096316 0.354909 0.125553 O\n0.096316 0.145091 0.625553 O\n0.700349 0.572411 0.819475 O\n0.700349 0.927589 0.319475 O\n0.299651 0.427589 0.180525 O\n0.299651 0.072411 0.680525 O\n0.802983 0.650500 0.962741 O\n0.802983 0.849500 0.462741 O\n0.197017 0.349500 0.037259 O\n0.197017 0.150500 0.537259 O\n0.861807 0.458102 0.927666 O\n0.861807 0.041898 0.427666 O\n0.138193 0.541898 0.072334 O\n0.138193 0.958102 0.572334 O\n0.445658 0.212549 0.919665 O\n0.445658 0.287451 0.419665 O\n0.554342 0.787451 0.080335 O\n0.554342 0.712549 0.580335 O\n0.462331 0.382973 0.840503 O\n0.462331 0.117027 0.340503 O\n0.537669 0.617027 0.159497 O\n0.537669 0.882973 0.659497 O\n0.732525 0.691746 0.186581 O\n0.732525 0.808254 0.686581 O\n0.267475 0.308254 0.813419 O\n0.267475 0.191746 0.313419 O\n0.610433 0.586969 0.055825 O\n0.610433 0.913031 0.555825 O\n0.389567 0.413031 0.944175 O\n0.389567 0.086969 0.444175 O\n",
"nsites": 208,
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"elements": [
"H",
"Rh",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Rh",
"density": 2.1682163632738534,
"density_atomic": 0.09863084341185122,
"volume": 2108.8737843542285,
"volume_molar": 6.105737872334158,
"formula_full": "H96 Rh8 N32 Cl12 O60",
"formula_reduced": "H24Rh2N8(ClO5)3",
"formula_anonymous": "A2B3C8D15E24",
"energy": -1064.48276046,
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},
{
"id": "mp-1204444",
"created_at": "2022-09-04T14:41:23.888385Z",
"structure_string": "Ba40 Cr24 F144\n1.0\n0.000000 -0.000000 -15.647337\n-10.477047 10.477047 -7.823668\n10.477047 10.477047 -7.823668\nBa Cr F\n40 24 144\ndirect\n0.018407 0.244167 0.726615 Ba\n0.489190 0.255833 0.773385 Ba\n0.245023 0.273385 0.744167 Ba\n0.762575 0.226615 0.755833 Ba\n0.981593 0.755833 0.273385 Ba\n0.510810 0.744167 0.226615 Ba\n0.754977 0.726615 0.255833 Ba\n0.237425 0.773385 0.244167 Ba\n0.490820 0.546263 0.677242 Ba\n0.214325 0.953737 0.822758 Ba\n0.668063 0.322758 0.046263 Ba\n0.537083 0.177242 0.453737 Ba\n0.509180 0.453737 0.322758 Ba\n0.785675 0.046263 0.177242 Ba\n0.331937 0.677242 0.953737 Ba\n0.462917 0.822758 0.546263 Ba\n0.008084 0.531721 0.691532 Ba\n0.731337 0.968279 0.808468 Ba\n0.199616 0.308468 0.031721 Ba\n0.039805 0.191532 0.468279 Ba\n0.991916 0.468279 0.308468 Ba\n0.268663 0.031721 0.191532 Ba\n0.800384 0.691532 0.968279 Ba\n0.960195 0.808468 0.531721 Ba\n0.725290 0.322550 0.471343 Ba\n0.019183 0.177450 0.028657 Ba\n0.696633 0.528657 0.822550 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Cr\n0.771481 0.102175 0.582022 Cr\n0.146497 0.582022 0.397825 Cr\n0.626343 0.917978 0.102175 Cr\n0.044321 0.602175 0.082022 Cr\n0.228519 0.897825 0.417978 Cr\n0.118824 0.353121 0.657591 F\n0.629535 0.146879 0.842409 F\n0.276414 0.342409 0.853121 F\n0.971945 0.157591 0.646879 F\n0.881176 0.646879 0.342409 F\n0.370465 0.853121 0.157591 F\n0.723586 0.657591 0.146879 F\n0.028055 0.842409 0.353121 F\n0.687124 0.328864 0.187919 F\n0.703907 0.171136 0.312081 F\n0.375043 0.812081 0.828864 F\n0.515988 0.687919 0.671136 F\n0.312876 0.671136 0.812081 F\n0.296093 0.828864 0.687919 F\n0.624957 0.187919 0.171136 F\n0.484012 0.312081 0.328864 F\n0.706564 0.394049 0.317121 F\n0.917734 0.105951 0.182879 F\n0.523685 0.682879 0.894049 F\n0.600612 0.817121 0.605951 F\n0.293436 0.605951 0.682879 F\n0.082266 0.894049 0.817121 F\n0.476315 0.317121 0.105951 F\n0.399388 0.182879 0.394049 F\n0.856567 0.208777 0.332452 F\n0.897796 0.291223 0.167548 F\n0.689019 0.667548 0.708777 F\n0.565344 0.832452 0.791223 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F\n0.163788 0.936867 0.331600 F\n0.827878 0.328790 0.568784 F\n0.225452 0.171210 0.931216 F\n0.896662 0.431216 0.828790 F\n0.656668 0.068784 0.671210 F\n0.172122 0.671210 0.431216 F\n0.774548 0.828790 0.068784 F\n0.103338 0.568784 0.171210 F\n0.343332 0.931216 0.328790 F\n0.880503 0.501691 0.642613 F\n0.524806 0.998309 0.857387 F\n0.023115 0.357387 0.001691 F\n0.882194 0.142613 0.498309 F\n0.119497 0.498309 0.357387 F\n0.475194 0.001691 0.142613 F\n0.976885 0.642613 0.998309 F\n0.117806 0.857387 0.501691 F\n",
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"elements": [
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],
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},
{
"id": "mp-1204113",
"created_at": "2022-09-04T14:47:05.656436Z",
"structure_string": "H96 C32 Se24 Br48 N8\n1.0\n12.987298 0.000000 -2.669208\n0.000000 17.446331 0.000000\n0.003467 0.000000 17.547837\nH C Se Br N\n96 32 24 48 8\ndirect\n0.417865 0.206230 0.551418 H\n0.582135 0.706230 0.948582 H\n0.582135 0.793770 0.448582 H\n0.417865 0.293770 0.051418 H\n0.524617 0.168624 0.514104 H\n0.475383 0.668624 0.985896 H\n0.475383 0.831376 0.485896 H\n0.524617 0.331376 0.014104 H\n0.493261 0.128864 0.600806 H\n0.506739 0.628864 0.899194 H\n0.506739 0.871136 0.399194 H\n0.493261 0.371136 0.100806 H\n0.487909 0.334884 0.554447 H\n0.512091 0.834884 0.945553 H\n0.512091 0.665116 0.445553 H\n0.487909 0.165116 0.054447 H\n0.616543 0.353372 0.606351 H\n0.383457 0.853372 0.893649 H\n0.383457 0.646628 0.393649 H\n0.616543 0.146628 0.106351 H\n0.595617 0.299661 0.517275 H\n0.404383 0.799661 0.982725 H\n0.404383 0.700339 0.482725 H\n0.595617 0.200339 0.017275 H\n0.446323 0.275036 0.672979 H\n0.553677 0.775036 0.827021 H\n0.553677 0.724964 0.327021 H\n0.446323 0.224964 0.172979 H\n0.530241 0.202195 0.723050 H\n0.469759 0.702195 0.776950 H\n0.469759 0.797805 0.276950 H\n0.530241 0.297805 0.223050 H\n0.574281 0.299357 0.721973 H\n0.425719 0.799357 0.778027 H\n0.425719 0.700643 0.278027 H\n0.574281 0.200643 0.221973 H\n0.721188 0.247538 0.673393 H\n0.278812 0.747538 0.826607 H\n0.278812 0.752462 0.326607 H\n0.721188 0.252462 0.173393 H\n0.669488 0.152013 0.667181 H\n0.330512 0.652013 0.832819 H\n0.330512 0.847987 0.332819 H\n0.669488 0.347987 0.167181 H\n0.700553 0.196369 0.582579 H\n0.299447 0.696369 0.917421 H\n0.299447 0.803631 0.417421 H\n0.700553 0.303631 0.082579 H\n0.181116 0.267582 0.417928 H\n0.818884 0.767582 0.082072 H\n0.818884 0.732418 0.582072 H\n0.181116 0.232418 0.917928 H\n0.123250 0.228032 0.493383 H\n0.876750 0.728032 0.006617 H\n0.876750 0.771968 0.506617 H\n0.123250 0.271968 0.993383 H\n0.219401 0.174627 0.457067 H\n0.780599 0.674627 0.042933 H\n0.780599 0.825373 0.542933 H\n0.219401 0.325373 0.957067 H\n0.148326 0.214346 0.291584 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H\n0.984201 0.882148 0.530838 H\n0.015799 0.382148 0.969162 H\n0.494961 0.181430 0.566776 C\n0.505039 0.681430 0.933224 C\n0.505039 0.818570 0.433224 C\n0.494961 0.318570 0.066776 C\n0.566543 0.311958 0.570145 C\n0.433457 0.811958 0.929855 C\n0.433457 0.688042 0.429855 C\n0.566543 0.188042 0.070145 C\n0.526145 0.255053 0.688662 C\n0.473855 0.755053 0.811338 C\n0.473855 0.744947 0.311338 C\n0.526145 0.244947 0.188662 C\n0.671886 0.206136 0.636176 C\n0.328114 0.706136 0.863824 C\n0.328114 0.793864 0.363824 C\n0.671886 0.293864 0.136176 C\n0.155089 0.214994 0.441871 C\n0.844911 0.714994 0.058129 C\n0.844911 0.785006 0.558129 C\n0.155089 0.285006 0.941871 C\n0.114880 0.161615 0.309701 C\n0.885120 0.661615 0.190299 C\n0.885120 0.838385 0.690299 C\n0.114880 0.338385 0.809701 C\n0.982886 0.232307 0.360702 C\n0.017114 0.732307 0.139298 C\n0.017114 0.767693 0.639298 C\n0.982886 0.267693 0.860702 C\n0.038294 0.105124 0.413728 C\n0.961706 0.605124 0.086272 C\n0.961706 0.894876 0.586272 C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
"nsites": 208,
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"elements": [
"H",
"C",
"Se",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Se",
"density": 2.640880063107955,
"density_atomic": 0.05231174350994057,
"volume": 3976.162636607107,
"volume_molar": 11.512024558798426,
"formula_full": "H96 C32 Se24 Br48 N8",
"formula_reduced": "H12C4Se3Br6N",
"formula_anonymous": "AB3C4D6E12",
"energy": -918.05178441,
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"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 14
},
{
"id": "mp-1203946",
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{
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N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
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"elements": [
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"N",
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],
"chemical_system": "C-Cl-H-N-Si-Ta",
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"volume_molar": 6.427984256134043,
"formula_full": "Ta4 Si4 H132 C44 N20 Cl4",
"formula_reduced": "TaSiH33C11N5Cl",
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"updated_at": "2021-11-28T01:36:47.985000Z",
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},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 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H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
"volume": 2780.7499038165643,
"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
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"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"id": "mp-14673",
"created_at": "2022-09-04T14:39:12.547312Z",
"structure_string": "Sb36 S16 F156\n1.0\n13.495575 0.000000 0.000000\n0.000000 15.893698 -0.402970\n0.000000 0.043867 17.322779\nF S Sb\n156 16 36\ndirect\n0.479385 0.932800 0.968824 F\n0.979385 0.067200 0.531176 F\n0.520615 0.067200 0.031176 F\n0.020615 0.932800 0.468824 F\n0.676938 0.991908 0.952825 F\n0.176938 0.008092 0.547175 F\n0.323062 0.008092 0.047175 F\n0.823062 0.991908 0.452825 F\n0.519155 0.565587 0.968263 F\n0.019155 0.434413 0.531737 F\n0.480845 0.434413 0.031737 F\n0.980845 0.565587 0.468263 F\n0.317337 0.505743 0.966374 F\n0.817337 0.494257 0.533626 F\n0.682663 0.494257 0.033626 F\n0.182663 0.505743 0.466374 F\n0.568369 0.911892 0.834528 F\n0.068369 0.088108 0.665472 F\n0.431631 0.088108 0.165472 F\n0.931631 0.911892 0.334528 F\n0.552615 0.830918 0.693587 F\n0.052615 0.169082 0.806413 F\n0.447385 0.169082 0.306413 F\n0.947385 0.830918 0.193587 F\n0.490758 0.749285 0.823552 F\n0.990758 0.250715 0.676448 F\n0.509242 0.250715 0.176448 F\n0.009242 0.749285 0.323552 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S\n0.514300 0.940416 0.559688 S\n0.014300 0.059584 0.940312 S\n0.485700 0.059584 0.440312 S\n0.985700 0.940416 0.059688 S\n0.580501 0.509922 0.446947 S\n0.080501 0.490078 0.053053 S\n0.419499 0.490078 0.553053 S\n0.919499 0.509922 0.946947 S\n0.468211 0.583794 0.484956 S\n0.968211 0.416206 0.015044 S\n0.531789 0.416206 0.515044 S\n0.031789 0.583794 0.984956 S\n0.552828 0.031322 0.911672 Sb\n0.052828 0.968678 0.588328 Sb\n0.447172 0.968678 0.088328 Sb\n0.947172 0.031322 0.411672 Sb\n0.435645 0.465872 0.916032 Sb\n0.935645 0.534128 0.583968 Sb\n0.564355 0.534128 0.083968 Sb\n0.064355 0.465872 0.416032 Sb\n0.625138 0.804336 0.785855 Sb\n0.125138 0.195664 0.714145 Sb\n0.374862 0.195664 0.214145 Sb\n0.874862 0.804336 0.285855 Sb\n0.351390 0.688506 0.791659 Sb\n0.851390 0.311494 0.708341 Sb\n0.648610 0.311494 0.208341 Sb\n0.148610 0.688506 0.291659 Sb\n0.186019 0.466637 0.753875 Sb\n0.686019 0.533363 0.746125 Sb\n0.813981 0.533363 0.246125 Sb\n0.313981 0.466637 0.253875 Sb\n0.780223 0.031862 0.733165 Sb\n0.280223 0.968138 0.766835 Sb\n0.219777 0.968138 0.266835 Sb\n0.719777 0.031862 0.233165 Sb\n0.717285 0.269146 0.942150 Sb\n0.217285 0.730854 0.557850 Sb\n0.282715 0.730854 0.057850 Sb\n0.782715 0.269146 0.442150 Sb\n0.278593 0.232684 0.953120 Sb\n0.778593 0.767316 0.546880 Sb\n0.721407 0.767316 0.046880 Sb\n0.221408 0.232684 0.453120 Sb\n0.981196 0.754653 0.814319 Sb\n0.481196 0.245347 0.685681 Sb\n0.018804 0.245347 0.185681 Sb\n0.518804 0.754653 0.314319 Sb\n",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"S",
"Sb"
],
"chemical_system": "F-S-Sb",
"density": 3.5125149691966095,
"density_atomic": 0.055975958320583455,
"volume": 3715.8810003528665,
"volume_molar": 10.75844155362239,
"formula_full": "Sb36 S16 F156",
"formula_reduced": "Sb9S4F39",
"formula_anonymous": "A4B9C39",
"energy": -1032.4713683999998,
"energy_per_atom": -4.96380465576923,
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"total_magnetization": 3.93e-05,
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"updated_at": "2021-11-28T01:34:32.056000Z",
"spacegroup": 14
},
{
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}
]
}