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{
"id": "mp-1196358",
"created_at": "2022-09-04T14:39:27.564721Z",
"structure_string": "P4 H120 Pt8 C40 I8 N4 Cl8\n1.0\n0.000000 -9.379853 0.000000\n-10.703903 0.000000 0.175461\n0.153260 0.000000 -25.575644\nP H Pt C I N Cl\n4 120 8 40 8 4 8\ndirect\n0.506891 0.657400 0.131295 P\n0.006891 0.342600 0.368705 P\n0.493109 0.342600 0.868705 P\n0.993109 0.657400 0.631295 P\n0.370677 0.576343 0.190938 H\n0.870677 0.423657 0.309062 H\n0.629323 0.423657 0.809062 H\n0.129323 0.576343 0.690938 H\n0.274315 0.998943 0.197363 H\n0.774315 0.001057 0.302637 H\n0.725685 0.001057 0.802637 H\n0.225685 0.998943 0.697363 H\n0.368368 0.918620 0.146101 H\n0.868368 0.081380 0.353899 H\n0.631632 0.081380 0.853899 H\n0.131632 0.918620 0.646101 H\n0.192075 0.975202 0.134735 H\n0.692075 0.024798 0.365265 H\n0.807925 0.024798 0.865265 H\n0.307925 0.975202 0.634735 H\n0.326004 0.881221 0.263072 H\n0.826004 0.118779 0.236928 H\n0.673996 0.118779 0.736928 H\n0.173996 0.881221 0.763072 H\n0.184435 0.791398 0.290171 H\n0.684434 0.208602 0.209829 H\n0.815566 0.208602 0.709829 H\n0.315565 0.791398 0.790171 H\n0.342013 0.713948 0.266909 H\n0.842013 0.286052 0.233091 H\n0.657987 0.286052 0.733091 H\n0.157987 0.713948 0.766909 H\n0.956692 0.823655 0.245499 H\n0.456692 0.176345 0.254501 H\n0.043308 0.176345 0.754501 H\n0.543308 0.823655 0.745499 H\n0.053804 0.963535 0.232382 H\n0.553804 0.036465 0.267618 H\n0.946196 0.036465 0.767618 H\n0.446196 0.963535 0.732382 H\n0.941842 0.894967 0.182790 H\n0.441842 0.105033 0.317210 H\n0.058158 0.105033 0.817210 H\n0.558158 0.894967 0.682790 H\n0.232694 0.348186 0.032895 H\n0.732694 0.651814 0.467105 H\n0.767306 0.651814 0.967105 H\n0.267306 0.348186 0.532895 H\n0.235939 0.511512 0.020021 H\n0.735939 0.488488 0.479979 H\n0.764061 0.488488 0.979979 H\n0.264061 0.511512 0.520021 H\n0.385763 0.438185 0.050880 H\n0.885763 0.561815 0.449120 H\n0.614237 0.561815 0.949120 H\n0.114237 0.438185 0.550880 H\n0.056539 0.274300 0.082884 H\n0.556539 0.725700 0.417116 H\n0.943461 0.725700 0.917116 H\n0.443461 0.274300 0.582884 H\n0.941288 0.355735 0.127869 H\n0.441288 0.644265 0.372131 H\n0.058712 0.644265 0.872131 H\n0.558712 0.355735 0.627869 H\n0.962817 0.410303 0.062238 H\n0.462817 0.589697 0.437762 H\n0.037183 0.589697 0.937762 H\n0.537183 0.410303 0.562238 H\n0.281692 0.247921 0.119361 H\n0.781692 0.752079 0.380638 H\n0.718308 0.752079 0.880638 H\n0.218308 0.247921 0.619362 H\n0.382686 0.349034 0.162501 H\n0.882686 0.650966 0.337499 H\n0.617314 0.650966 0.837499 H\n0.117314 0.349034 0.662501 H\n0.212464 0.290989 0.182418 H\n0.712464 0.709011 0.317582 H\n0.787536 0.709011 0.817582 H\n0.287536 0.290989 0.682418 H\n0.622800 0.710482 0.211830 H\n0.122800 0.289518 0.288170 H\n0.377200 0.289518 0.788170 H\n0.877200 0.710482 0.711830 H\n0.720405 0.764834 0.156923 H\n0.220405 0.235166 0.343077 H\n0.279595 0.235166 0.843077 H\n0.779595 0.764834 0.656923 H\n0.564544 0.848431 0.179115 H\n0.064544 0.151569 0.320885 H\n0.435456 0.151569 0.820885 H\n0.935456 0.848431 0.679115 H\n0.396495 0.692119 0.048623 H\n0.896495 0.307881 0.451377 H\n0.603505 0.307881 0.951377 H\n0.103505 0.692119 0.548623 H\n0.459149 0.834930 0.077621 H\n0.959149 0.165070 0.422379 H\n0.540851 0.165070 0.922379 H\n0.040851 0.834930 0.577621 H\n0.582907 0.730217 0.047276 H\n0.082907 0.269784 0.452724 H\n0.417093 0.269784 0.952724 H\n0.917093 0.730217 0.547276 H\n0.633060 0.474396 0.156447 H\n0.133060 0.525604 0.343553 H\n0.366940 0.525604 0.843553 H\n0.866940 0.474396 0.656447 H\n0.576757 0.461196 0.089407 H\n0.076757 0.538804 0.410593 H\n0.423243 0.538804 0.910593 H\n0.923243 0.461196 0.589407 H\n0.726367 0.557814 0.107348 H\n0.226367 0.442186 0.392652 H\n0.273633 0.442186 0.892652 H\n0.773633 0.557814 0.607348 H\n0.851524 0.146951 0.028083 H\n0.351524 0.853049 0.471917 H\n0.148476 0.853049 0.971917 H\n0.648476 0.146951 0.528083 H\n0.875760 0.017902 0.071951 H\n0.375760 0.982098 0.428049 H\n0.124240 0.982098 0.928049 H\n0.624240 0.017902 0.571951 H\n0.178524 0.766218 0.187090 Pt\n0.678524 0.233782 0.312910 Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
"nsites": 192,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P-Pt",
"density": 2.3546584026874933,
"density_atomic": 0.07477890751518702,
"volume": 2567.56893594636,
"volume_molar": 8.053261220454377,
"formula_full": "P4 H120 Pt8 C40 I8 N4 Cl8",
"formula_reduced": "PH30Pt2C10I2NCl2",
"formula_anonymous": "ABC2D2E2F10G30",
"energy": -945.1811690000002,
"energy_per_atom": -4.922818588541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.793169,
"band_gap": 3.1727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.063000Z",
"spacegroup": 14
},
{
"id": "mp-1198619",
"created_at": "2022-09-04T14:39:43.092085Z",
"structure_string": "V16 Ag16 I32 O128\n1.0\n0.000000 10.902387 0.000000\n0.000000 0.000000 14.153317\n18.428205 0.000000 0.000000\nV Ag I O\n16 16 32 128\ndirect\n0.731880 0.758730 0.391429 V\n0.768120 0.758730 0.108571 V\n0.268120 0.741270 0.891429 V\n0.231880 0.741270 0.608571 V\n0.268120 0.241270 0.608571 V\n0.231880 0.241270 0.891429 V\n0.731880 0.258730 0.108571 V\n0.768120 0.258730 0.391429 V\n0.736255 0.002546 0.389554 V\n0.763745 0.002546 0.110446 V\n0.263746 0.497454 0.889554 V\n0.236255 0.497454 0.610446 V\n0.263746 0.997454 0.610446 V\n0.236255 0.997454 0.889554 V\n0.736255 0.502546 0.110446 V\n0.763745 0.502546 0.389554 V\n0.254337 0.512290 0.366388 Ag\n0.245663 0.512290 0.133612 Ag\n0.745663 0.987710 0.866388 Ag\n0.754337 0.987710 0.633612 Ag\n0.745663 0.487710 0.633612 Ag\n0.754337 0.487710 0.866388 Ag\n0.254337 0.012290 0.133612 Ag\n0.245663 0.012290 0.366388 Ag\n0.263036 0.742290 0.359914 Ag\n0.236964 0.742290 0.140086 Ag\n0.736964 0.757710 0.859914 Ag\n0.763036 0.757710 0.640086 Ag\n0.736964 0.257710 0.640086 Ag\n0.763036 0.257710 0.859914 Ag\n0.263036 0.242290 0.140086 Ag\n0.236964 0.242290 0.359914 Ag\n0.012153 0.623609 0.287032 I\n0.487847 0.623609 0.212968 I\n0.987847 0.876391 0.787032 I\n0.512153 0.876391 0.712968 I\n0.987847 0.376391 0.712968 I\n0.512153 0.376391 0.787032 I\n0.012153 0.123609 0.212968 I\n0.487847 0.123609 0.287032 I\n0.499143 0.623243 0.487069 I\n0.000857 0.623243 0.012931 I\n0.500857 0.876757 0.987069 I\n-0.000857 0.876757 0.512931 I\n0.500857 0.376757 0.512931 I\n-0.000857 0.376757 0.987069 I\n0.499143 0.123243 0.012931 I\n0.000857 0.123243 0.487069 I\n0.980602 0.877508 0.294742 I\n0.519398 0.877508 0.205258 I\n0.019398 0.622492 0.794742 I\n0.480602 0.622492 0.705258 I\n0.019398 0.122492 0.705258 I\n0.480602 0.122492 0.794742 I\n0.980602 0.377508 0.205258 I\n0.519398 0.377508 0.294742 I\n0.542119 0.125351 0.516550 I\n0.957881 0.125351 0.983450 I\n0.457881 0.374649 0.016550 I\n0.042119 0.374649 0.483450 I\n0.457881 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O\n0.623168 0.474817 0.326081 O\n0.097708 0.881704 0.365636 O\n0.402292 0.881704 0.134364 O\n0.902292 0.618296 0.865636 O\n0.597708 0.618296 0.634364 O\n0.902292 0.118296 0.634364 O\n0.597708 0.118296 0.865636 O\n0.097708 0.381704 0.134364 O\n0.402292 0.381704 0.365636 O\n0.634827 0.226346 0.485248 O\n0.865173 0.226346 0.014752 O\n0.365173 0.273654 0.985248 O\n0.134827 0.273654 0.514752 O\n0.365173 0.773654 0.514752 O\n0.134827 0.773654 0.985248 O\n0.634827 0.726346 0.014752 O\n0.865173 0.726346 0.485248 O\n0.608017 0.119961 0.607496 O\n0.891983 0.119961 0.892504 O\n0.391983 0.380039 0.107496 O\n0.108017 0.380039 0.392504 O\n0.391983 0.880038 0.392504 O\n0.108017 0.880038 0.107496 O\n0.608017 0.619962 0.892504 O\n0.891983 0.619962 0.607496 O\n0.629313 0.020830 0.478218 O\n0.870687 0.020830 0.021782 O\n0.370687 0.479170 0.978218 O\n0.129313 0.479170 0.521782 O\n0.370687 0.979170 0.521782 O\n0.129313 0.979170 0.978218 O\n0.629313 0.520830 0.021782 O\n0.870687 0.520830 0.478218 O\n0.624208 0.979735 0.331402 O\n0.875792 0.979735 0.168598 O\n0.375792 0.520265 0.831402 O\n0.124208 0.520265 0.668598 O\n0.375792 0.020265 0.668598 O\n0.124208 0.020265 0.831402 O\n0.624208 0.479735 0.168598 O\n0.875792 0.479735 0.331402 O\n0.744881 0.126694 0.376322 O\n0.755119 0.126694 0.123678 O\n0.255119 0.373306 0.876322 O\n0.244881 0.373306 0.623678 O\n0.255119 0.873306 0.623678 O\n0.244881 0.873306 0.876322 O\n0.744881 0.626694 0.123678 O\n0.755119 0.626694 0.376322 O\n0.750091 0.875818 0.428749 O\n0.749909 0.875818 0.071251 O\n0.249909 0.624182 0.928749 O\n0.250091 0.624182 0.571251 O\n0.249909 0.124182 0.571251 O\n0.250091 0.124182 0.928749 O\n0.750091 0.375818 0.071251 O\n0.749909 0.375818 0.428749 O\n0.637421 0.777449 0.324043 O\n0.862579 0.777449 0.175957 O\n0.362579 0.722551 0.824043 O\n0.137421 0.722551 0.675957 O\n0.362579 0.222551 0.675957 O\n0.137421 0.222551 0.824043 O\n0.637421 0.277449 0.175957 O\n0.862579 0.277449 0.324043 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"V",
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O-V",
"density": 5.05118618817921,
"density_atomic": 0.0675209223071948,
"volume": 2843.563053337338,
"volume_molar": 8.918925503715018,
"formula_full": "V16 Ag16 I32 O128",
"formula_reduced": "VAg(IO4)2",
"formula_anonymous": "ABC2D8",
"energy": -1098.05427105,
"energy_per_atom": -5.7190326617187495,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -982.91827105,
"band_gap": 1.4028999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.113000Z",
"spacegroup": 56
},
{
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}