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{
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{
"id": "mp-1202301",
"created_at": "2022-09-04T14:40:07.413009Z",
"structure_string": "P4 H72 Pt4 C24 S12 Cl4 F24\n1.0\n25.112824 0.000000 0.000000\n0.000000 8.747135 0.000000\n0.000000 2.113189 8.564123\nP H Pt C S Cl F\n4 72 4 24 12 4 24\ndirect\n0.337890 0.985719 0.024295 P\n0.837890 0.514281 0.975705 P\n0.662110 0.014281 0.975705 P\n0.162110 0.485719 0.024295 P\n0.489420 0.046186 0.659241 H\n0.989420 0.453814 0.340759 H\n0.510580 0.953814 0.340759 H\n0.010580 0.546186 0.659241 H\n0.527707 0.064689 0.825985 H\n0.027707 0.435311 0.174015 H\n0.472293 0.935311 0.174015 H\n0.972293 0.564689 0.825985 H\n0.455582 0.058081 0.836320 H\n0.955582 0.441919 0.163680 H\n0.544418 0.941919 0.163680 H\n0.044418 0.558081 0.836320 H\n0.502813 0.490968 0.845896 H\n0.002813 0.009032 0.154104 H\n0.497187 0.509032 0.154104 H\n0.997187 0.990968 0.845896 H\n0.463758 0.324606 0.949001 H\n0.963758 0.175394 0.050999 H\n0.536242 0.675394 0.050999 H\n0.036242 0.824606 0.949001 H\n0.534693 0.305897 0.927278 H\n0.034693 0.194103 0.072722 H\n0.465307 0.694103 0.072722 H\n0.965307 0.805897 0.927278 H\n0.362742 0.588616 0.177948 H\n0.862742 0.911384 0.822052 H\n0.637258 0.411384 0.822052 H\n0.137258 0.088616 0.177948 H\n0.369879 0.380392 0.188262 H\n0.869879 0.119608 0.811738 H\n0.630121 0.619608 0.811738 H\n0.130121 0.880392 0.188262 H\n0.304975 0.472685 0.162200 H\n0.804975 0.027315 0.837800 H\n0.695025 0.527315 0.837800 H\n0.195025 0.972685 0.162200 H\n0.421896 0.781611 0.558895 H\n0.921896 0.718389 0.441105 H\n0.578104 0.218389 0.441105 H\n0.078104 0.281611 0.558895 H\n0.354813 0.750026 0.502672 H\n0.854813 0.749974 0.497328 H\n0.645187 0.249974 0.497328 H\n0.145187 0.250026 0.502672 H\n0.367214 0.813828 0.679489 H\n0.867214 0.686172 0.320511 H\n0.632786 0.186172 0.320511 H\n0.132786 0.313828 0.679489 H\n0.316060 0.392566 0.856462 H\n0.816060 0.107434 0.143538 H\n0.683940 0.607434 0.143538 H\n0.183940 0.892566 0.856462 H\n0.308961 0.600102 0.843808 H\n0.808961 0.899898 0.156192 H\n0.691039 0.399898 0.156192 H\n0.191039 0.100102 0.843808 H\n0.292954 0.522732 0.678397 H\n0.792954 0.977268 0.321603 H\n0.707046 0.477268 0.321603 H\n0.207046 0.022732 0.678397 H\n0.291124 0.201952 0.573945 H\n0.791124 0.298048 0.426055 H\n0.708876 0.798048 0.426055 H\n0.208876 0.701952 0.573945 H\n0.265392 0.262620 0.376160 H\n0.765392 0.237380 0.623840 H\n0.734608 0.737380 0.623840 H\n0.234608 0.762620 0.376160 H\n0.328015 0.160326 0.413517 H\n0.828015 0.339674 0.586483 H\n0.671985 0.839674 0.586483 H\n0.171985 0.660326 0.413517 H\n0.412287 0.382058 0.560532 Pt\n0.912287 0.117942 0.439468 Pt\n0.587713 0.617942 0.439468 Pt\n0.087713 0.882058 0.560532 Pt\n0.490200 0.096174 0.761675 C\n0.990200 0.403826 0.238325 C\n0.509800 0.903826 0.238325 C\n0.009800 0.596174 0.761675 C\n0.498174 0.363098 0.872769 C\n0.998174 0.136902 0.127231 C\n0.501826 0.636902 0.127231 C\n0.001826 0.863098 0.872769 C\n0.344537 0.472178 0.215515 C\n0.844537 0.027822 0.784485 C\n0.655463 0.527822 0.784485 C\n0.155463 0.972178 0.215515 C\n0.381952 0.742394 0.601411 C\n0.881952 0.757606 0.398589 C\n0.618048 0.257606 0.398589 C\n0.118048 0.242394 0.601411 C\n0.319223 0.510687 0.779890 C\n0.819223 0.989313 0.220110 C\n0.680777 0.489313 0.220110 C\n0.180777 0.010687 0.779890 C\n0.301228 0.243445 0.450145 C\n0.801228 0.256555 0.549855 C\n0.698772 0.756555 0.549855 C\n0.198772 0.743445 0.450145 C\n0.492538 0.307615 0.689663 S\n0.992538 0.192385 0.310337 S\n0.507462 0.692385 0.310337 S\n0.007462 0.807615 0.689663 S\n0.387855 0.543366 0.719985 S\n0.887855 0.956634 0.280015 S\n0.612145 0.456634 0.280015 S\n0.112145 0.043366 0.719985 S\n0.333093 0.433299 0.422815 S\n0.833093 0.066701 0.577185 S\n0.666907 0.566701 0.577185 S\n0.166907 0.933299 0.422815 S\n0.443161 0.228818 0.394517 Cl\n0.943161 0.271182 0.605483 Cl\n0.556839 0.771182 0.605483 Cl\n0.056839 0.728818 0.394517 Cl\n0.383579 0.869231 0.975685 F\n0.883579 0.630769 0.024315 F\n0.616421 0.130769 0.024315 F\n0.116421 0.369231 0.975685 F\n0.384331 0.119011 0.022614 F\n0.884331 0.380989 0.977386 F\n0.615669 0.880989 0.977386 F\n0.115669 0.619011 0.022614 F\n0.292513 0.852125 0.024252 F\n0.792513 0.647875 0.975748 F\n0.707487 0.147875 0.975748 F\n0.207487 0.352125 0.024252 F\n0.293367 0.101577 0.072398 F\n0.793367 0.398423 0.927602 F\n0.706633 0.898423 0.927602 F\n0.206633 0.601577 0.072398 F\n0.326413 0.063171 0.837870 F\n0.826413 0.436829 0.162130 F\n0.673587 0.936829 0.162130 F\n0.173587 0.563171 0.837870 F\n0.350274 0.907296 0.209720 F\n0.850274 0.592704 0.790280 F\n0.649726 0.092704 0.790280 F\n0.149726 0.407296 0.209720 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-P-Pt-S",
"density": 1.983930225415507,
"density_atomic": 0.07654524434133768,
"volume": 1881.2403205333278,
"volume_molar": 7.867426398360569,
"formula_full": "P4 H72 Pt4 C24 S12 Cl4 F24",
"formula_reduced": "PH18PtC6S3ClF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -734.8966062100001,
"energy_per_atom": -5.103448654236112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -715.31660621,
"band_gap": 3.2089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.019434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.124000Z",
"spacegroup": 14
},
{
"id": "mp-1209285",
"created_at": "2022-09-04T14:40:24.969126Z",
"structure_string": "Pr4 Sb4 Ir4\n1.0\n4.606466 0.000000 0.000000\n0.000000 7.500691 0.000000\n0.000000 0.000000 8.029462\nPr Sb Ir\n4 4 4\ndirect\n0.250000 0.516834 0.190473 Pr\n0.750000 0.483166 0.809527 Pr\n0.750000 0.983166 0.690473 Pr\n0.250000 0.016834 0.309527 Pr\n0.250000 0.674050 0.587159 Sb\n0.750000 0.325950 0.412841 Sb\n0.750000 0.825950 0.087159 Sb\n0.250000 0.174050 0.912841 Sb\n0.250000 0.800264 0.908045 Ir\n0.750000 0.199736 0.091955 Ir\n0.750000 0.699736 0.408045 Ir\n0.250000 0.300264 0.591955 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"Ir"
],
"chemical_system": "Ir-Pr-Sb",
"density": 10.89067452368065,
"density_atomic": 0.0432539380976797,
"volume": 277.4313860832876,
"volume_molar": 13.922757151962191,
"formula_full": "Pr4 Sb4 Ir4",
"formula_reduced": "PrSbIr",
"formula_anonymous": "ABC",
"energy": -81.18080473,
"energy_per_atom": -6.765067060833334,
"energy_above_hull": null,
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"energy_uncorrected": -81.18080473,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.119000Z",
"spacegroup": 62
},
{
"id": "mp-23705",
"created_at": "2022-09-04T14:40:24.362115Z",
"structure_string": "Na6 Al2 H12\n1.0\n5.543095 0.000000 0.000000\n0.000000 5.345828 0.000000\n0.000000 5.349235 7.709489\nNa Al H\n6 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.046924 0.264726 0.246054 Na\n0.546924 0.735274 0.253946 Na\n0.953076 0.735274 0.753946 Na\n0.453076 0.264726 0.746054 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.232931 0.775915 0.563608 H\n0.732931 0.224085 0.936392 H\n0.767069 0.224085 0.436392 H\n0.267069 0.775915 0.063608 H\n0.169213 0.315373 0.956388 H\n0.669213 0.684627 0.543612 H\n0.830787 0.684627 0.043612 H\n0.330787 0.315373 0.456388 H\n0.047930 0.116216 0.783770 H\n0.547930 0.883784 0.716230 H\n0.952070 0.883784 0.216230 H\n0.452070 0.116216 0.283770 H\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Al",
"H"
],
"chemical_system": "Al-H-Na",
"density": 1.482790941203693,
"density_atomic": 0.0875461595591437,
"volume": 228.45091207557275,
"volume_molar": 6.878817746347414,
"formula_full": "Na6 Al2 H12",
"formula_reduced": "Na3AlH6",
"formula_anonymous": "AB3C6",
"energy": -61.69310003,
"energy_per_atom": -3.0846550015,
"energy_above_hull": null,
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"energy_uncorrected": -59.54510003,
"band_gap": 2.8145,
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"updated_at": "2021-11-28T01:34:54.116000Z",
"spacegroup": 14
},
{
"id": "mp-1227762",
"created_at": "2022-09-04T14:40:18.601453Z",
"structure_string": "Ca8 Ho4 Mn12 O36\n1.0\n-7.629025 0.000000 0.000000\n3.717847 8.484194 0.000000\n-0.191523 -3.272302 -10.269967\nCa Ho Mn O\n8 4 12 36\ndirect\n0.553867 0.148625 0.397129 Ca\n0.221706 0.479692 0.729694 Ca\n0.885834 0.812261 0.063528 Ca\n0.114166 0.187739 0.936472 Ca\n0.778294 0.520308 0.270306 Ca\n0.446133 0.851375 0.602871 Ca\n0.713431 0.486901 0.736172 Ca\n0.286569 0.513099 0.263828 Ca\n0.372490 0.817566 0.068649 Ho\n0.039398 0.152851 0.402555 Ho\n0.960602 0.847149 0.597445 Ho\n0.627510 0.182434 0.931351 Ho\n0.000000 0.500000 0.000000 Mn\n0.664012 0.830764 0.332544 Mn\n0.335988 0.169236 0.667456 Mn\n0.500000 0.500000 0.500000 Mn\n0.166165 0.834259 0.833521 Mn\n0.833835 0.165741 0.166479 Mn\n0.500000 0.500000 0.000000 Mn\n0.167317 0.833337 0.334301 Mn\n0.832683 0.166663 0.665699 Mn\n0.666859 0.832597 0.831921 Mn\n0.333141 0.167403 0.168079 Mn\n0.000000 0.500000 0.500000 Mn\n0.748685 0.495421 0.955015 O\n0.419571 0.838099 0.284546 O\n0.081439 0.160179 0.616119 O\n0.448458 0.899440 0.853467 O\n0.112175 0.224819 0.183596 O\n0.781790 0.566064 0.514714 O\n0.580429 0.161901 0.715454 O\n0.251315 0.504579 0.044985 O\n0.918561 0.839821 0.383881 O\n0.887825 0.775181 0.816404 O\n0.551542 0.100560 0.146533 O\n0.218210 0.433936 0.485286 O\n0.801871 0.032606 0.981963 O\n0.476393 0.359033 0.319040 O\n0.134846 0.699450 0.650541 O\n0.384424 0.360168 0.820375 O\n0.065758 0.701293 0.151264 O\n0.729663 0.033374 0.483465 O\n0.523607 0.640967 0.680960 O\n0.198129 0.967394 0.018037 O\n0.865154 0.300550 0.349459 O\n0.934242 0.298707 0.848736 O\n0.615576 0.639832 0.179625 O\n0.270337 0.966626 0.516535 O\n0.435177 0.293495 0.044957 O\n0.097158 0.632453 0.381682 O\n0.769993 0.961274 0.710535 O\n0.902842 0.367547 0.618318 O\n0.564823 0.706505 0.955043 O\n0.230007 0.038726 0.289465 O\n0.462055 0.313620 0.564272 O\n0.133481 0.650222 0.898936 O\n0.800147 0.982439 0.232762 O\n0.866519 0.349778 0.101064 O\n0.537945 0.686380 0.435728 O\n0.199853 0.017561 0.767238 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Ho",
"Mn",
"O"
],
"chemical_system": "Ca-Ho-Mn-O",
"density": 5.534621170684864,
"density_atomic": 0.0902615056420529,
"volume": 664.7351999416012,
"volume_molar": 6.671881570291776,
"formula_full": "Ca8 Ho4 Mn12 O36",
"formula_reduced": "Ca2HoMn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -484.39574223,
"energy_per_atom": -8.0732623705,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -439.64774223,
"band_gap": 0.0,
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"total_magnetization": 40.0010526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.116000Z",
"spacegroup": 2
},
{
"id": "mp-1213127",
"created_at": "2022-09-04T14:40:10.945391Z",
"structure_string": "Ho20 Cl44\n1.0\n33.553195 0.000000 0.000000\n0.000000 6.637956 0.000000\n0.000000 0.389675 6.880683\nHo Cl\n20 44\ndirect\n0.937897 0.426031 0.138473 Ho\n0.062103 0.573969 0.861527 Ho\n0.437897 0.573969 0.861527 Ho\n0.562103 0.426031 0.138473 Ho\n0.441824 0.963539 0.393390 Ho\n0.558176 0.036461 0.606610 Ho\n0.941824 0.036461 0.606610 Ho\n0.058176 0.963539 0.393390 Ho\n0.351971 0.524055 0.175228 Ho\n0.648029 0.475945 0.824772 Ho\n0.851971 0.475945 0.824772 Ho\n0.148029 0.524055 0.175228 Ho\n0.250000 0.997823 0.323114 Ho\n0.750000 0.002177 0.676886 Ho\n0.362607 0.938870 0.698858 Ho\n0.637393 0.061130 0.301142 Ho\n0.862607 0.061130 0.301142 Ho\n0.137393 0.938870 0.698858 Ho\n0.250000 0.491682 0.819465 Ho\n0.750000 0.508318 0.180535 Ho\n0.828530 0.846160 0.628453 Cl\n0.171470 0.153840 0.371547 Cl\n0.328530 0.153840 0.371547 Cl\n0.671470 0.846160 0.628453 Cl\n0.297946 0.700259 0.527505 Cl\n0.702054 0.299741 0.472495 Cl\n0.797946 0.299741 0.472495 Cl\n0.202054 0.700259 0.527505 Cl\n0.297738 0.795378 0.019800 Cl\n0.702262 0.204622 0.980200 Cl\n0.797738 0.204622 0.980200 Cl\n0.202262 0.795378 0.019800 Cl\n0.825281 0.681078 0.123125 Cl\n0.174719 0.318922 0.876875 Cl\n0.325281 0.318922 0.876875 Cl\n0.674719 0.681078 0.123125 Cl\n0.396197 0.859914 0.065807 Cl\n0.603803 0.140086 0.934193 Cl\n0.896197 0.140086 0.934193 Cl\n0.103803 0.859914 0.065807 Cl\n0.250000 0.128284 0.672787 Cl\n0.750000 0.871716 0.327213 Cl\n0.418257 0.316610 0.160052 Cl\n0.581743 0.683390 0.839948 Cl\n0.918257 0.683390 0.839948 Cl\n0.081743 0.316610 0.160052 Cl\n0.487476 0.710105 0.138024 Cl\n0.512524 0.289895 0.861976 Cl\n0.987476 0.289895 0.861976 Cl\n0.012524 0.710105 0.138024 Cl\n0.921466 0.793546 0.320342 Cl\n0.078534 0.206454 0.679658 Cl\n0.421466 0.206454 0.679658 Cl\n0.578534 0.793546 0.320342 Cl\n0.492134 0.776874 0.633908 Cl\n0.507866 0.223126 0.366092 Cl\n0.992134 0.223126 0.366092 Cl\n0.007866 0.776874 0.633908 Cl\n0.250000 0.384999 0.195427 Cl\n0.750000 0.615001 0.804573 Cl\n0.395271 0.635316 0.498944 Cl\n0.604729 0.364684 0.501056 Cl\n0.895271 0.364684 0.501056 Cl\n0.104729 0.635316 0.498944 Cl\n",
"nsites": 64,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Ho",
"density": 5.264473415638919,
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"volume": 1532.4975895613131,
"volume_molar": 14.420181560467086,
"formula_full": "Ho20 Cl44",
"formula_reduced": "Ho5Cl11",
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"energy": -318.58186716,
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"updated_at": "2021-11-28T01:34:54.113000Z",
"spacegroup": 11
},
{
"id": "mp-1220452",
"created_at": "2022-09-04T14:40:17.352009Z",
"structure_string": "Nb1 Cu3 Se2 S2\n1.0\n3.919209 -4.026066 0.000000\n3.919209 4.026066 0.000000\n0.000000 0.000000 5.614752\nNb Cu Se S\n1 3 2 2\ndirect\n0.000000 0.000000 0.997590 Nb\n0.500000 0.000000 0.014948 Cu\n0.000000 0.500000 0.014948 Cu\n0.000000 0.000000 0.492275 Cu\n0.742103 0.742103 0.748384 Se\n0.257897 0.257897 0.748384 Se\n0.235065 0.764935 0.241735 S\n0.764935 0.235065 0.241735 S\n",
"nsites": 8,
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"elements": [
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"Cu",
"Se",
"S"
],
"chemical_system": "Cu-Nb-S-Se",
"density": 4.738178822493062,
"density_atomic": 0.04514920411095552,
"volume": 177.19027738207214,
"volume_molar": 13.338309896228534,
"formula_full": "Nb1 Cu3 Se2 S2",
"formula_reduced": "NbCu3(SeS)2",
"formula_anonymous": "AB2C2D3",
"energy": -44.08387098,
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"updated_at": "2021-11-28T01:34:54.113000Z",
"spacegroup": 35
},
{
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