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{
"id": "mp-1195389",
"created_at": "2022-09-04T14:47:38.119819Z",
"structure_string": "P8 H64 Pb4 C24 N8 O24\n1.0\n8.574714 0.000000 0.000000\n0.000000 8.574714 0.000000\n0.000000 0.000000 21.877079\nP H Pb C N O\n8 64 4 24 8 24\ndirect\n0.840526 0.900162 0.781621 P\n0.159474 0.099838 0.281621 P\n0.400162 0.659474 0.531621 P\n0.599838 0.340526 0.031621 P\n0.099838 0.159474 0.718379 P\n0.900162 0.840526 0.218379 P\n0.659474 0.400162 0.468379 P\n0.340526 0.599838 0.968379 P\n0.585856 0.789633 0.773434 H\n0.414144 0.210367 0.273434 H\n0.289633 0.914144 0.523434 H\n0.710367 0.085856 0.023434 H\n0.210367 0.414144 0.726566 H\n0.789633 0.585856 0.226566 H\n0.914144 0.289633 0.476566 H\n0.085856 0.710367 0.976566 H\n0.732206 0.638618 0.773285 H\n0.267794 0.361382 0.273285 H\n0.138618 0.767794 0.523285 H\n0.861382 0.232206 0.023285 H\n0.361382 0.267794 0.726715 H\n0.638618 0.732206 0.226715 H\n0.767794 0.138618 0.476715 H\n0.232206 0.861382 0.976715 H\n0.696338 0.750045 0.705757 H\n0.303662 0.249955 0.205757 H\n0.250045 0.803662 0.455757 H\n0.749955 0.196338 0.955757 H\n0.249955 0.303662 0.794243 H\n0.750045 0.696338 0.294243 H\n0.803662 0.250045 0.544243 H\n0.196338 0.749955 0.044243 H\n0.894843 0.734206 0.868813 H\n0.105157 0.265794 0.368813 H\n0.234206 0.605157 0.618813 H\n0.765794 0.394843 0.118813 H\n0.265794 0.105157 0.631187 H\n0.734206 0.894843 0.131187 H\n0.605157 0.234206 0.381187 H\n0.394843 0.765794 0.881187 H\n0.749350 0.880292 0.884910 H\n0.250650 0.119708 0.384910 H\n0.380292 0.750650 0.634910 H\n0.619708 0.249350 0.134910 H\n0.119708 0.250650 0.615090 H\n0.880292 0.749350 0.115090 H\n0.750650 0.380292 0.365090 H\n0.249350 0.619708 0.865090 H\n0.949668 0.934630 0.882862 H\n0.050332 0.065370 0.382862 H\n0.434630 0.550332 0.632862 H\n0.565370 0.449668 0.132862 H\n0.065370 0.050332 0.617138 H\n0.934630 0.949668 0.117138 H\n0.550332 0.434630 0.367138 H\n0.449668 0.565370 0.867138 H\n0.068589 0.735595 0.767564 H\n0.931411 0.264405 0.267564 H\n0.235595 0.431411 0.517564 H\n0.764405 0.568589 0.017564 H\n0.264405 0.931411 0.732436 H\n0.735595 0.068589 0.232436 H\n0.431411 0.235595 0.482436 H\n0.568589 0.764405 0.982436 H\n0.002634 0.821444 0.698507 H\n0.997366 0.178556 0.198507 H\n0.321444 0.497366 0.448507 H\n0.678556 0.502634 0.948507 H\n0.178556 0.997366 0.801493 H\n0.821444 0.002634 0.301493 H\n0.497366 0.321444 0.551493 H\n0.502634 0.678556 0.051493 H\n0.784277 0.215723 0.750000 Pb\n0.215723 0.784277 0.250000 Pb\n0.715723 0.715723 0.500000 Pb\n0.284277 0.284277 0.000000 Pb\n0.028506 0.845528 0.746839 C\n0.971494 0.154472 0.246839 C\n0.345528 0.471494 0.496839 C\n0.654472 0.528506 0.996839 C\n0.154472 0.971494 0.753161 C\n0.845528 0.028506 0.253161 C\n0.471494 0.345528 0.503161 C\n0.528506 0.654472 0.003161 C\n0.700493 0.754491 0.755809 C\n0.299507 0.245509 0.255809 C\n0.254491 0.799507 0.505809 C\n0.745509 0.200493 0.005809 C\n0.245509 0.299507 0.744191 C\n0.754491 0.700493 0.244191 C\n0.799507 0.254491 0.494191 C\n0.200493 0.745509 0.994191 C\n0.861876 0.857182 0.862758 C\n0.138124 0.142818 0.362758 C\n0.357182 0.638124 0.612758 C\n0.642818 0.361876 0.112758 C\n0.142818 0.138124 0.637242 C\n0.857182 0.861876 0.137242 C\n0.638124 0.357182 0.387242 C\n0.361876 0.642818 0.887242 C\n0.963430 0.375009 0.864326 N\n0.036570 0.624991 0.364326 N\n0.875009 0.536570 0.614326 N\n0.124991 0.463430 0.114326 N\n0.624991 0.036570 0.635674 N\n0.375009 0.963430 0.135674 N\n0.536570 0.875009 0.385674 N\n0.463430 0.124991 0.885674 N\n0.932714 0.229070 0.856070 O\n0.067286 0.770930 0.356070 O\n0.729070 0.567286 0.606070 O\n0.270930 0.432714 0.106070 O\n0.770930 0.067286 0.643930 O\n0.229070 0.932714 0.143930 O\n0.567286 0.729070 0.393930 O\n0.432714 0.270930 0.893930 O\n0.020672 0.419567 0.914320 O\n0.979328 0.580433 0.414320 O\n0.919567 0.479328 0.664320 O\n0.080433 0.520672 0.164320 O\n0.580433 0.979328 0.585680 O\n0.419567 0.020672 0.085680 O\n0.479328 0.919567 0.335680 O\n0.520672 0.080433 0.835680 O\n0.934324 0.470248 0.821537 O\n0.065676 0.529752 0.321537 O\n0.970248 0.565676 0.571537 O\n0.029752 0.434324 0.071537 O\n0.529752 0.065676 0.678463 O\n0.470248 0.934324 0.178463 O\n0.565676 0.970248 0.428463 O\n0.434324 0.029752 0.928463 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"P",
"H",
"Pb",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Pb",
"density": 1.9876510714520867,
"density_atomic": 0.0820626068721652,
"volume": 1608.5279889490455,
"volume_molar": 7.338471186250664,
"formula_full": "P8 H64 Pb4 C24 N8 O24",
"formula_reduced": "P2H16PbC6(NO3)2",
"formula_anonymous": "AB2C2D6E6F16",
"energy": -737.2966203399999,
"energy_per_atom": -5.585580457121211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -720.80862034,
"band_gap": 3.2384,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1125033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.623000Z",
"spacegroup": 92
},
{
"id": "mp-698354",
"created_at": "2022-09-04T14:41:05.204357Z",
"structure_string": "P6 H36 Os2 C12 S12 O12\n1.0\n5.692451 7.178258 0.000000\n-5.692451 7.178258 0.000000\n0.000000 1.674000 13.067111\nP H Os C S O\n6 36 2 12 12 12\ndirect\n0.648694 0.709834 0.649234 P\n0.290166 0.351306 0.850766 P\n0.351306 0.290166 0.350766 P\n0.709834 0.648694 0.149234 P\n0.066083 0.933917 0.750000 P\n0.933917 0.066083 0.250000 P\n0.696244 0.080452 0.658787 H\n0.919548 0.303756 0.841213 H\n0.303756 0.919548 0.341213 H\n0.080452 0.696244 0.158787 H\n0.596998 0.981698 0.756805 H\n0.018302 0.403002 0.743195 H\n0.403002 0.018302 0.243195 H\n0.981698 0.596998 0.256805 H\n0.524354 0.033094 0.632889 H\n0.966906 0.475646 0.867111 H\n0.475646 0.966906 0.367111 H\n0.033094 0.524354 0.132889 H\n0.889805 0.408583 0.526819 H\n0.591417 0.110195 0.973181 H\n0.110195 0.591417 0.473181 H\n0.408583 0.889805 0.026819 H\n0.689671 0.459192 0.521655 H\n0.540808 0.310329 0.978345 H\n0.310329 0.540808 0.478345 H\n0.459192 0.689671 0.021655 H\n0.769201 0.389402 0.641651 H\n0.610598 0.230799 0.858349 H\n0.230799 0.610598 0.358349 H\n0.389402 0.769201 0.141651 H\n0.071728 0.202744 0.539015 H\n0.797256 0.928272 0.960985 H\n0.928272 0.797256 0.460985 H\n0.202744 0.071728 0.039015 H\n0.144029 0.004460 0.535075 H\n0.995540 0.855971 0.964925 H\n0.855971 0.995540 0.464925 H\n0.004460 0.144029 0.035075 H\n0.231182 0.112610 0.608403 H\n0.887390 0.768818 0.891597 H\n0.768818 0.887390 0.391597 H\n0.112610 0.231182 0.108403 H\n0.336645 0.663355 0.750000 Os\n0.663355 0.336645 0.250000 Os\n0.626562 0.997124 0.674262 C\n0.002876 0.373438 0.825738 C\n0.373438 0.002876 0.325738 C\n0.997124 0.626562 0.174262 C\n0.782955 0.456223 0.568712 C\n0.543777 0.217045 0.931288 C\n0.217045 0.543777 0.431288 C\n0.456223 0.782955 0.068712 C\n0.124614 0.100036 0.582618 C\n0.899964 0.875386 0.917382 C\n0.875386 0.899964 0.417382 C\n0.100036 0.124614 0.082618 C\n0.601198 0.629997 0.793117 S\n0.370003 0.398802 0.706883 S\n0.398802 0.370003 0.206883 S\n0.629997 0.601198 0.293117 S\n0.451583 0.732353 0.585259 S\n0.267647 0.548417 0.914741 S\n0.548417 0.267647 0.414741 S\n0.732353 0.451583 0.085259 S\n0.268141 0.908119 0.809002 S\n0.091881 0.731859 0.690998 S\n0.731859 0.091881 0.190998 S\n0.908119 0.268141 0.309002 S\n0.716845 0.858141 0.637123 O\n0.141859 0.283155 0.862877 O\n0.283155 0.141859 0.362877 O\n0.858141 0.716845 0.137123 O\n0.789357 0.608074 0.587451 O\n0.391926 0.210643 0.912549 O\n0.210643 0.391926 0.412549 O\n0.608074 0.789357 0.087451 O\n0.020514 0.078642 0.670751 O\n0.921358 0.979486 0.829249 O\n0.979486 0.921358 0.329249 O\n0.078642 0.020514 0.170751 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"P",
"H",
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-Os-P-S",
"density": 2.0579825777745655,
"density_atomic": 0.07491383782327109,
"volume": 1067.8934937057645,
"volume_molar": 8.038756169730359,
"formula_full": "P6 H36 Os2 C12 S12 O12",
"formula_reduced": "P3H18OsC6(SO)6",
"formula_anonymous": "AB3C6D6E6F18",
"energy": -447.72838134,
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"updated_at": "2021-11-28T01:35:15.603000Z",
"spacegroup": 15
},
{
"id": "mp-1196516",
"created_at": "2022-09-04T14:41:54.992271Z",
"structure_string": "P14 H108 Ir4 C36 Cl2 F12\n1.0\n9.419019 -0.010846 3.243842\n-0.592527 15.297855 1.882715\n0.101739 0.050281 14.979677\nP H Ir C Cl F\n14 108 4 36 2 12\ndirect\n0.702043 0.934667 0.178850 P\n0.297957 0.065333 0.821150 P\n0.923147 0.972553 0.299952 P\n0.076853 0.027447 0.700048 P\n0.687068 0.841948 0.479857 P\n0.312932 0.158052 0.520143 P\n0.634566 0.551519 0.253426 P\n0.365434 0.448481 0.746574 P\n0.934117 0.484415 0.294423 P\n0.065883 0.515585 0.705577 P\n0.095334 0.631626 0.098874 P\n0.904666 0.368374 0.901126 P\n0.631361 0.755252 0.853749 P\n0.368639 0.244748 0.146251 P\n0.831969 0.071663 0.099222 H\n0.168031 0.928337 0.900778 H\n0.662533 0.067812 0.082802 H\n0.337467 0.932188 0.917198 H\n0.674181 0.089421 0.193997 H\n0.325819 0.910579 0.806003 H\n0.810886 0.814392 0.098961 H\n0.189114 0.185608 0.901039 H\n0.737712 0.883188 0.022763 H\n0.262288 0.116812 0.977237 H\n0.901885 0.914776 0.037463 H\n0.098115 0.085224 0.962537 H\n0.443048 0.947004 0.243460 H\n0.556952 0.052996 0.756540 H\n0.501094 0.923612 0.122701 H\n0.498906 0.076388 0.877299 H\n0.489467 0.838358 0.217620 H\n0.510533 0.161642 0.782380 H\n0.854949 0.086725 0.404301 H\n0.145051 0.913275 0.595699 H\n0.026473 0.112155 0.313126 H\n0.973527 0.887845 0.686874 H\n0.866468 0.125157 0.284766 H\n0.133532 0.874843 0.715234 H\n0.079928 0.860087 0.324252 H\n0.920072 0.139913 0.675748 H\n0.136326 0.962709 0.347658 H\n0.863674 0.037291 0.652342 H\n0.990142 0.898726 0.434602 H\n0.009858 0.101274 0.565398 H\n0.018678 0.044425 0.134676 H\n0.981322 0.955575 0.865324 H\n0.156004 0.002050 0.176285 H\n0.843996 0.997950 0.823715 H\n0.044841 0.929122 0.143982 H\n0.955159 0.070878 0.856018 H\n0.473156 0.748617 0.510143 H\n0.526844 0.251383 0.489857 H\n0.477566 0.790028 0.615606 H\n0.522434 0.209972 0.384394 H\n0.428718 0.859134 0.527072 H\n0.571282 0.140866 0.472928 H\n0.885636 0.757742 0.501330 H\n0.114364 0.242258 0.498670 H\n0.729223 0.734967 0.604755 H\n0.270777 0.265033 0.395245 H\n0.744972 0.690138 0.496660 H\n0.255028 0.309862 0.503340 H\n0.632590 0.979564 0.543063 H\n0.367410 0.020436 0.456937 H\n0.664656 0.898651 0.630351 H\n0.335344 0.101349 0.369649 H\n0.809785 0.951769 0.533272 H\n0.190215 0.048231 0.466728 H\n0.603505 0.400670 0.331884 H\n0.396495 0.599330 0.668116 H\n0.457778 0.428769 0.290947 H\n0.542222 0.571231 0.709053 H\n0.625639 0.406511 0.208696 H\n0.374361 0.593489 0.791304 H\n0.541332 0.667433 0.346038 H\n0.458668 0.332567 0.653962 H\n0.402224 0.585476 0.365952 H\n0.597776 0.414524 0.634048 H\n0.535369 0.568680 0.422392 H\n0.464631 0.431320 0.577608 H\n0.597167 0.561780 0.098620 H\n0.402833 0.438220 0.901380 H\n0.444247 0.591840 0.190111 H\n0.555753 0.408160 0.809889 H\n0.594919 0.666412 0.136867 H\n0.405081 0.333588 0.863133 H\n0.044091 0.362692 0.209535 H\n0.955909 0.637308 0.790465 H\n0.984973 0.332543 0.335488 H\n0.015027 0.667457 0.664512 H\n0.858752 0.340795 0.273211 H\n0.141248 0.659205 0.726789 H\n0.082004 0.578862 0.343168 H\n0.917996 0.421138 0.656832 H\n0.111014 0.466059 0.376072 H\n0.888986 0.533941 0.623928 H\n0.190812 0.516484 0.255917 H\n0.809188 0.483516 0.744083 H\n0.702242 0.453052 0.422262 H\n0.297758 0.546948 0.577738 H\n0.846476 0.425505 0.464756 H\n0.153524 0.574495 0.535244 H\n0.804609 0.537765 0.443158 H\n0.195391 0.462235 0.556842 H\n0.983762 0.715347 0.991015 H\n0.016238 0.284653 0.008985 H\n0.174304 0.728112 0.947217 H\n0.825696 0.271888 0.052783 H\n0.088490 0.629885 0.937800 H\n0.911510 0.370115 0.062200 H\n0.225298 0.695873 0.189364 H\n0.774702 0.304127 0.810636 H\n0.309917 0.727989 0.063523 H\n0.690083 0.272011 0.936477 H\n0.148305 0.776276 0.127939 H\n0.851695 0.223724 0.872061 H\n0.166210 0.497968 0.031377 H\n0.833790 0.502032 0.968623 H\n0.316746 0.573729 0.000577 H\n0.683254 0.426271 0.999423 H\n0.251967 0.510744 0.115624 H\n0.748033 0.489256 0.884376 H\n0.743558 0.882855 0.317992 Ir\n0.256442 0.117145 0.682008 Ir\n0.871996 0.591362 0.207425 Ir\n0.128004 0.408638 0.792575 Ir\n0.718983 0.051825 0.134085 C\n0.281017 0.948175 0.865915 C\n0.796348 0.882547 0.073172 C\n0.203652 0.117453 0.926828 C\n0.515352 0.908397 0.192553 C\n0.484648 0.091603 0.807447 C\n0.917755 0.084949 0.329068 C\n0.082245 0.915051 0.670932 C\n0.043789 0.919131 0.358230 C\n0.956211 0.080869 0.641770 C\n0.047625 0.988676 0.176556 C\n0.952375 0.011324 0.823444 C\n0.497933 0.806634 0.538474 C\n0.502067 0.193366 0.461526 C\n0.769305 0.747342 0.526363 C\n0.230695 0.252658 0.473637 C\n0.699919 0.925527 0.554428 C\n0.300081 0.074473 0.445572 C\n0.573540 0.436408 0.273652 C\n0.426460 0.563592 0.726348 C\n0.514786 0.596854 0.357465 C\n0.485214 0.403146 0.642535 C\n0.561285 0.597206 0.160781 C\n0.438715 0.402794 0.839219 C\n0.957943 0.369160 0.276262 C\n0.042057 0.630840 0.723738 C\n0.095887 0.513744 0.319570 C\n0.904113 0.486256 0.680430 C\n0.809573 0.473507 0.418150 C\n0.190427 0.526493 0.581850 C\n0.083138 0.681416 0.982992 C\n0.916862 0.318584 0.017008 C\n0.207026 0.715699 0.121510 C\n0.792974 0.284301 0.878490 C\n0.220408 0.545705 0.057893 C\n0.779592 0.454295 0.942107 C\n0.800097 0.736735 0.260004 Cl\n0.199903 0.263265 0.739996 Cl\n0.555918 0.818523 0.935222 F\n0.444082 0.181477 0.064778 F\n0.766411 0.744179 0.893049 F\n0.233589 0.255821 0.106951 F\n0.706878 0.692176 0.771464 F\n0.293122 0.307824 0.228536 F\n0.496888 0.766697 0.813182 F\n0.503112 0.233303 0.186818 F\n0.713459 0.841876 0.779316 F\n0.286541 0.158124 0.220684 F\n0.549275 0.668954 0.927252 F\n0.450725 0.331046 0.072748 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"P",
"H",
"Ir",
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-Ir-P",
"density": 1.5759281866086337,
"density_atomic": 0.08177305807253206,
"volume": 2152.298130319272,
"volume_molar": 7.364455851288341,
"formula_full": "P14 H108 Ir4 C36 Cl2 F12",
"formula_reduced": "P7H54Ir2C18ClF6",
"formula_anonymous": "AB2C6D7E18F54",
"energy": -912.1300791799998,
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