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{
"count": 146323,
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"results": [
{
"id": "mp-738707",
"created_at": "2022-09-04T14:44:59.127454Z",
"structure_string": "Si4 P4 H72 C24 I4 N4 Cl4\n1.0\n-5.084599 7.720018 9.505586\n5.084599 -7.720018 9.505586\n5.084599 7.720018 -9.505586\nSi P H C I N Cl\n4 4 72 24 4 4 4\ndirect\n0.418890 0.270319 0.505825 Si\n0.581110 0.086935 0.851429 Si\n0.764494 0.770319 0.351429 Si\n0.235506 0.586935 0.005825 Si\n0.286578 0.412454 0.410333 P\n0.713422 0.123755 0.125876 P\n0.002121 0.912454 0.625876 P\n0.997879 0.623755 0.910333 P\n0.092869 0.289681 0.242105 H\n0.907131 0.149236 0.196812 H\n0.047576 0.789681 0.696812 H\n0.952424 0.649236 0.742105 H\n0.166744 0.160362 0.209715 H\n0.833256 0.042971 0.993619 H\n0.950648 0.660362 0.493619 H\n0.049352 0.542971 0.709715 H\n0.134965 0.282165 0.378804 H\n0.865035 0.243839 0.147200 H\n0.903361 0.782165 0.647200 H\n0.096639 0.743839 0.878804 H\n0.235080 0.451981 0.251079 H\n0.764920 0.015999 0.216901 H\n0.200902 0.951981 0.716901 H\n0.799098 0.515999 0.751079 H\n0.382809 0.484620 0.334437 H\n0.617191 0.951628 0.101811 H\n0.150183 0.984620 0.601811 H\n0.849817 0.451628 0.834437 H\n0.291918 0.297320 0.169622 H\n0.708082 0.877704 0.005402 H\n0.127698 0.797320 0.505402 H\n0.872302 0.377704 0.669622 H\n0.467825 0.100468 0.278957 H\n0.532175 0.811132 0.632643 H\n0.821511 0.600468 0.132643 H\n0.178489 0.311132 0.778957 H\n0.590111 0.220312 0.461954 H\n0.409889 0.871843 0.630202 H\n0.758358 0.720312 0.130202 H\n0.241642 0.371843 0.961954 H\n0.503733 0.063642 0.389891 H\n0.496267 0.886158 0.559909 H\n0.673751 0.563642 0.059909 H\n0.326249 0.386158 0.889891 H\n0.528995 0.326832 0.740095 H\n0.471005 0.211100 0.797837 H\n0.586737 0.826832 0.297837 H\n0.413263 0.711100 0.240095 H\n0.573667 0.476088 0.772778 H\n0.426333 0.199111 0.902420 H\n0.703310 0.976088 0.402420 H\n0.296690 0.699111 0.272778 H\n0.449126 0.453476 0.786873 H\n0.550874 0.337747 0.004350 H\n0.666603 0.953476 0.504350 H\n0.333397 0.837747 0.286873 H\n0.190996 0.599585 0.505857 H\n0.809004 0.314861 0.408589 H\n0.093729 0.099585 0.908589 H\n0.906271 0.814861 0.005857 H\n0.250203 0.589943 0.640036 H\n0.749797 0.389833 0.339740 H\n0.949908 0.089943 0.839740 H\n0.050092 0.889833 0.140036 H\n0.338019 0.681747 0.632731 H\n0.661981 0.294712 0.343728 H\n0.049016 0.181747 0.843728 H\n0.950984 0.794712 0.132731 H\n0.307248 0.063416 0.428925 H\n0.692752 0.121677 0.756168 H\n0.634491 0.563416 0.256168 H\n0.365509 0.621677 0.928925 H\n0.238697 0.203517 0.497505 H\n0.761303 0.258808 0.964820 H\n0.706011 0.703517 0.464820 H\n0.293989 0.758808 0.997505 H\n0.232753 0.077317 0.304181 H\n0.767247 0.071428 0.844563 H\n0.773136 0.577317 0.344563 H\n0.226864 0.571428 0.804181 H\n0.157797 0.271470 0.299599 C\n0.842203 0.141802 0.113674 C\n0.971871 0.771470 0.613674 C\n0.028129 0.641802 0.799599 C\n0.300233 0.411745 0.278151 C\n0.699767 0.977918 0.111512 C\n0.133594 0.911745 0.611512 C\n0.866406 0.477918 0.778151 C\n0.503345 0.152470 0.398596 C\n0.496655 0.895250 0.649125 C\n0.753875 0.652470 0.149125 C\n0.246125 0.395250 0.898596 C\n0.499912 0.393321 0.721803 C\n0.500088 0.221890 0.893408 C\n0.671518 0.893321 0.393408 C\n0.328482 0.721890 0.221803 C\n0.264433 0.588083 0.561624 C\n0.735567 0.297191 0.323650 C\n0.026459 0.088083 0.823650 C\n0.973541 0.797191 0.061624 C\n0.286135 0.143032 0.426967 C\n0.713865 0.140832 0.856898 C\n0.716065 0.643032 0.356898 C\n0.283935 0.640832 0.926967 C\n0.559121 0.549858 0.597663 I\n0.440879 0.038542 0.990737 I\n0.952195 0.049858 0.490737 I\n0.047805 0.538542 0.097663 I\n0.394111 0.386072 0.482448 N\n0.605889 0.088337 0.991961 N\n0.903624 0.886072 0.491961 N\n0.096376 0.588337 0.982448 N\n0.752578 0.733080 0.728760 Cl\n0.247422 0.976182 0.980502 Cl\n0.004320 0.233080 0.480502 Cl\n0.995680 0.476182 0.228760 Cl\n",
"nsites": 116,
"nelements": 7,
"elements": [
"Si",
"P",
"H",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P-Si",
"density": 1.449173309947132,
"density_atomic": 0.07772202043665322,
"volume": 1492.4985139127332,
"volume_molar": 7.748307012821809,
"formula_full": "Si4 P4 H72 C24 I4 N4 Cl4",
"formula_reduced": "SiPH18C6INCl",
"formula_anonymous": "ABCDEF6G18",
"energy": -587.9957829,
"energy_per_atom": -5.068929162931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.0957829,
"band_gap": 2.7535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.718000Z",
"spacegroup": 45
},
{
"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,
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"formation_energy": null,
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"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-711343",
"created_at": "2022-09-04T14:39:23.468327Z",
"structure_string": "H16 Ru8 C64 S24 N8 Cl24 O24\n1.0\n10.597685 0.000000 0.000000\n0.000000 14.790547 0.000000\n0.000000 0.000000 28.500391\nH Ru C S N Cl O\n16 8 64 24 8 24 24\ndirect\n0.883848 0.217470 0.883406 H\n0.383848 0.782530 0.116594 H\n0.383848 0.717470 0.616594 H\n0.883848 0.282530 0.383406 H\n0.774115 0.152927 0.852309 H\n0.274115 0.847073 0.147691 H\n0.274115 0.652927 0.647691 H\n0.774115 0.347073 0.352309 H\n0.266077 0.075614 0.677468 H\n0.766077 0.924386 0.322532 H\n0.766077 0.575614 0.822532 H\n0.266077 0.424386 0.177468 H\n0.184376 0.147240 0.591724 H\n0.684376 0.852760 0.408276 H\n0.684376 0.647240 0.908276 H\n0.184376 0.352760 0.091724 H\n0.481194 0.106742 0.755927 Ru\n0.981194 0.893258 0.244073 Ru\n0.981194 0.606742 0.744073 Ru\n0.481194 0.393258 0.255927 Ru\n0.991695 0.215977 0.529867 Ru\n0.491695 0.784023 0.470133 Ru\n0.491695 0.715977 0.970133 Ru\n0.991695 0.284023 0.029867 Ru\n0.946490 0.096703 0.858955 C\n0.446490 0.903297 0.141045 C\n0.446490 0.596703 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{
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{
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{
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{
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{
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{
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{
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]
}