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{
"count": 146323,
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"results": [
{
"id": "mp-1195233",
"created_at": "2022-09-04T14:42:51.771586Z",
"structure_string": "Al2 Zn2 B10 H40 C10 N10 O20\n1.0\n7.554322 0.000000 0.000000\n3.480402 8.631423 0.000000\n3.237633 1.930985 13.455069\nAl Zn B H C N O\n2 2 10 40 10 10 20\ndirect\n0.236437 0.554547 0.951024 Al\n0.332197 0.111696 0.448696 Al\n0.649371 0.513843 0.565051 Zn\n0.625015 0.947500 0.088700 Zn\n0.004783 0.373458 0.908667 B\n0.678539 0.395868 0.894374 B\n0.963335 0.174847 0.825092 B\n0.116139 0.880465 0.825673 B\n0.159155 0.057894 0.670239 B\n0.167518 0.582515 0.173640 B\n0.215338 0.444967 0.341761 B\n0.061425 0.740589 0.316979 B\n0.106280 0.964365 0.372365 B\n0.778274 0.955575 0.397160 B\n0.700264 0.651183 0.745225 H\n0.747934 0.823263 0.683402 H\n0.992686 0.687689 0.556883 H\n0.037175 0.575466 0.674641 H\n0.327665 0.349396 0.615215 H\n0.344802 0.265871 0.740786 H\n0.702873 0.155564 0.696381 H\n0.590867 0.094516 0.620317 H\n0.677385 0.418465 0.347239 H\n0.829854 0.524980 0.345019 H\n0.752296 0.574160 0.183217 H\n0.500972 0.611715 0.226489 H\n0.952945 0.181260 0.085249 H\n0.926078 0.057580 0.198569 H\n0.642693 0.276465 0.219128 H\n0.622162 0.318256 0.092120 H\n0.568618 0.736520 0.885387 H\n0.401857 0.817565 0.987945 H\n0.402679 0.027058 0.840131 H\n0.654913 0.982273 0.836583 H\n0.592644 0.826201 0.553461 H\n0.452120 0.782749 0.654944 H\n0.972809 0.377375 0.631730 H\n0.021719 0.465897 0.516901 H\n0.508238 0.432584 0.751238 H\n0.324664 0.547348 0.697684 H\n0.687904 0.250037 0.486042 H\n0.865952 0.207229 0.544173 H\n0.414612 0.611297 0.430191 H\n0.542787 0.724001 0.418431 H\n0.683835 0.815115 0.266254 H\n0.452429 0.846281 0.265389 H\n0.977892 0.879658 0.109326 H\n0.936577 0.999505 0.002217 H\n0.382749 0.229178 0.155138 H\n0.477667 0.106426 0.245155 H\n0.820086 0.769906 0.951148 H\n0.718177 0.656238 0.030025 H\n0.332595 0.141130 0.977261 H\n0.535159 0.173912 0.929784 H\n0.738516 0.713106 0.671491 C\n0.937114 0.615123 0.620676 C\n0.420119 0.315502 0.672265 C\n0.614730 0.195394 0.637169 C\n0.681485 0.536954 0.341078 C\n0.629899 0.627309 0.239792 C\n0.865822 0.110448 0.129804 C\n0.655855 0.222585 0.153802 C\n0.537699 0.818511 0.937931 C\n0.517772 0.983059 0.885660 C\n0.587336 0.740385 0.612957 N\n0.929081 0.480796 0.583517 N\n0.452256 0.456418 0.686860 N\n0.720542 0.267054 0.548902 N\n0.552459 0.608925 0.428497 N\n0.591531 0.797271 0.229269 N\n0.884270 0.982146 0.077556 N\n0.509758 0.144903 0.171071 N\n0.693117 0.769968 0.997925 N\n0.479120 0.086114 0.961024 N\n0.121083 0.432121 0.935495 O\n0.802407 0.452255 0.924248 O\n0.485470 0.469684 0.912001 O\n0.077130 0.235627 0.868707 O\n0.754236 0.266691 0.844830 O\n0.030633 0.183604 0.715769 O\n0.992891 0.009318 0.869610 O\n0.151685 0.733713 0.874502 O\n0.202684 0.905417 0.725021 O\n0.243892 0.076092 0.574884 O\n0.189135 0.577327 0.076113 O\n0.231971 0.442976 0.239669 O\n0.276824 0.311467 0.404843 O\n0.081381 0.722178 0.212114 O\n0.135093 0.586270 0.378555 O\n0.175089 0.835947 0.323277 O\n0.851404 0.818658 0.355665 O\n0.231135 0.028607 0.384376 O\n0.905665 0.027415 0.407574 O\n0.586051 0.020310 0.430170 O\n",
"nsites": 94,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7287505848315758,
"density_atomic": 0.10714305644804276,
"volume": 877.3317013369293,
"volume_molar": 5.6206542538949655,
"formula_full": "Al2 Zn2 B10 H40 C10 N10 O20",
"formula_reduced": "AlZnB5H20C5(NO2)5",
"formula_anonymous": "ABC5D5E5F10G20",
"energy": -600.6539572500001,
"energy_per_atom": -6.3899357154255325,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -583.30395725,
"band_gap": 4.5107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.991000Z",
"spacegroup": 1
},
{
"id": "mp-1203926",
"created_at": "2022-09-04T14:43:15.720117Z",
"structure_string": "H26 Ru2 C12 S2 N8 O16 F18\n1.0\n14.076307 4.823498 0.000000\n-14.076307 4.823498 0.000000\n0.000000 1.688395 6.966253\nH Ru C S N O F\n26 2 12 2 8 16 18\ndirect\n0.025077 0.251234 0.642133 H\n0.251234 0.025077 0.142133 H\n0.382978 0.699411 0.358600 H\n0.699411 0.382978 0.858600 H\n0.323338 0.703665 0.560320 H\n0.703665 0.323338 0.060320 H\n0.261863 0.552226 0.542896 H\n0.552226 0.261863 0.042896 H\n0.277721 0.471894 0.816985 H\n0.471894 0.277721 0.316985 H\n0.377181 0.576570 0.973913 H\n0.576570 0.377181 0.473913 H\n0.421946 0.522652 0.849143 H\n0.522652 0.421946 0.349143 H\n0.803287 0.920733 0.695825 H\n0.920733 0.803287 0.195825 H\n0.672775 0.788237 0.891699 H\n0.788237 0.672775 0.391699 H\n0.734403 0.942695 0.842834 H\n0.942695 0.734403 0.342834 H\n0.656021 0.012248 0.463043 H\n0.012248 0.656021 0.963043 H\n0.674967 0.957711 0.288573 H\n0.957711 0.674967 0.788573 H\n0.791699 0.045116 0.435016 H\n0.045116 0.791699 0.935016 H\n0.534610 0.759898 0.626628 Ru\n0.759898 0.534610 0.126628 Ru\n0.449702 0.912950 0.018924 C\n0.912950 0.449702 0.518924 C\n0.977392 0.353646 0.035439 C\n0.353646 0.977392 0.535439 C\n0.101305 0.177056 0.269452 C\n0.177056 0.101305 0.769452 C\n0.467673 0.828146 0.960465 C\n0.828146 0.467673 0.460465 C\n0.940800 0.255056 0.899241 C\n0.255056 0.940800 0.399241 C\n0.124345 0.269005 0.403646 C\n0.269005 0.124345 0.903646 C\n0.589294 0.697208 0.444108 S\n0.697208 0.589294 0.944108 S\n0.354221 0.667352 0.506689 N\n0.667352 0.354221 0.006689 N\n0.384040 0.557487 0.842011 N\n0.557487 0.384040 0.342011 N\n0.705949 0.863861 0.782397 N\n0.863861 0.705949 0.282397 N\n0.681769 0.968041 0.428197 N\n0.968041 0.681769 0.928197 N\n0.556011 0.575441 0.506745 O\n0.575441 0.556011 0.006745 O\n0.674719 0.781424 0.245647 O\n0.781424 0.674719 0.745647 O\n0.493601 0.844406 0.778457 O\n0.844406 0.493601 0.278457 O\n0.452065 0.753458 0.089656 O\n0.753458 0.452065 0.589656 O\n0.812793 0.119444 0.938171 O\n0.119444 0.812793 0.438171 O\n0.053491 0.329145 0.761923 O\n0.329145 0.053491 0.261923 O\n0.244121 0.405287 0.372562 O\n0.405287 0.244121 0.872562 O\n0.003449 0.183669 0.537503 O\n0.183669 0.003449 0.037503 O\n0.481089 0.946162 0.194300 F\n0.946162 0.481089 0.694300 F\n0.539616 0.043394 0.891249 F\n0.043394 0.539616 0.391249 F\n0.303924 0.823597 0.032560 F\n0.823597 0.303924 0.532560 F\n0.099535 0.502885 0.952296 F\n0.502885 0.099535 0.452296 F\n0.859733 0.315733 0.094257 F\n0.315733 0.859733 0.594257 F\n0.007629 0.333325 0.197062 F\n0.333325 0.007629 0.697062 F\n0.038847 0.165074 0.125586 F\n0.165074 0.038847 0.625586 F\n0.233806 0.245448 0.186842 F\n0.245448 0.233806 0.686842 F\n0.007815 0.034633 0.363338 F\n0.034633 0.007815 0.863338 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Ru-S",
"density": 2.0127441614043313,
"density_atomic": 0.08879718831075545,
"volume": 945.9758985389586,
"volume_molar": 6.7819047816298665,
"formula_full": "H26 Ru2 C12 S2 N8 O16 F18",
"formula_reduced": "H13RuC6SN4O8F9",
"formula_anonymous": "ABC4D6E8F9G13",
"energy": -511.75915352,
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"updated_at": "2021-11-28T01:36:02.690000Z",
"spacegroup": 9
},
{
"id": "mp-1233282",
"created_at": "2022-09-04T14:40:06.856584Z",
"structure_string": "Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.565705 0.009201 -0.003082\n0.009840 -7.988400 -0.008776\n3.781004 3.995037 7.338216\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.391655 0.891074 0.782748 Mg\n0.008042 0.508495 0.016255 Zn\n0.454132 0.747268 0.128180 H\n0.675182 0.383482 0.130248 H\n0.292255 0.234860 0.803817 H\n0.510134 0.565555 0.800105 H\n0.656520 0.888817 0.311176 H\n0.656180 0.424392 0.312959 H\n0.301903 0.113846 0.614424 H\n0.308869 0.500083 0.612696 H\n0.674721 0.747817 0.127648 H\n0.454227 0.382458 0.130021 H\n0.507767 0.233863 0.798453 H\n0.290878 0.563595 0.798093 H\n0.948138 0.788965 0.898098 H\n0.950369 0.109463 0.898490 H\n0.059151 0.209562 0.115626 H\n0.056293 0.906740 0.115278 H\n0.923545 0.817527 0.635284 H\n0.712076 0.818054 0.635246 H\n0.292228 0.184354 0.369841 H\n0.077720 0.184284 0.369668 H\n0.567897 0.068379 0.135487 Pt\n0.926892 0.321069 0.643949 C\n0.717082 0.320637 0.643627 C\n0.300967 0.697807 0.394701 C\n0.093912 0.696747 0.394583 C\n0.586448 0.832044 0.171871 N\n0.586540 0.341970 0.173579 N\n0.373051 0.148035 0.749103 N\n0.375185 0.599731 0.747864 N\n0.079841 0.403049 0.802779 O\n0.722626 0.399226 0.802249 O\n0.300828 0.621930 0.241331 O\n0.940564 0.620167 0.241081 O\n0.933228 0.244544 0.495397 O\n0.562256 0.246761 0.494823 O\n0.452861 0.775471 0.550170 O\n0.097456 0.773597 0.549925 O\n0.001749 0.775752 0.009954 O\n0.008102 0.234931 0.010376 O\n0.857887 0.857886 0.715287 O\n0.145974 0.146073 0.291795 O\n",
"nsites": 43,
"nelements": 7,
"elements": [
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"Zn",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-Pt-Zn",
"density": 2.252111355245097,
"density_atomic": 0.09703331582521695,
"volume": 443.14676494673796,
"volume_molar": 6.206260920576489,
"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
"formula_reduced": "MgZnH20PtC4(NO3)4",
"formula_anonymous": "ABCD4E4F12G20",
"energy": -252.05377987,
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"updated_at": "2021-11-28T01:34:54.207000Z",
"spacegroup": 44
},
{
"id": "mp-1201766",
"created_at": "2022-09-04T14:39:59.327903Z",
"structure_string": "Na2 Cu2 H56 C2 S12 N8 O28\n1.0\n15.644135 0.000000 0.000000\n0.000000 6.718798 0.000000\n0.000000 6.063126 10.994284\nNa Cu H C S N O\n2 2 56 2 12 8 28\ndirect\n0.878695 0.198557 0.044479 Na\n0.121305 0.198557 0.544479 Na\n0.694422 0.498522 0.500226 Cu\n0.305578 0.498522 0.000226 Cu\n0.910795 0.606143 0.798821 H\n0.089205 0.606143 0.298821 H\n0.955945 0.633945 0.914641 H\n0.044055 0.633945 0.414641 H\n0.917131 0.865839 0.788287 H\n0.082869 0.865839 0.288287 H\n0.006956 0.731370 0.777857 H\n0.993044 0.731370 0.277857 H\n0.729407 0.043906 0.295463 H\n0.270593 0.043906 0.795463 H\n0.728186 0.293805 0.297333 H\n0.271814 0.293805 0.797333 H\n0.732251 0.046020 0.430671 H\n0.267749 0.046020 0.930671 H\n0.640281 0.122593 0.345880 H\n0.359719 0.122593 0.845880 H\n0.605790 0.862660 0.029628 H\n0.394210 0.862660 0.529628 H\n0.691298 0.982503 0.062394 H\n0.308702 0.982503 0.562394 H\n0.656716 0.091422 0.916693 H\n0.343284 0.091422 0.416693 H\n0.596800 0.119209 0.021055 H\n0.403200 0.119209 0.521055 H\n0.656490 0.872678 0.643540 H\n0.343510 0.872678 0.143540 H\n0.562591 0.000750 0.645305 H\n0.437409 0.000750 0.145305 H\n0.560145 0.761009 0.633451 H\n0.439855 0.761009 0.133451 H\n0.590763 0.747645 0.766166 H\n0.409237 0.747645 0.266166 H\n0.066927 0.289984 0.973660 H\n0.933073 0.289984 0.473660 H\n0.985046 0.994925 0.902683 H\n0.014954 0.994925 0.402683 H\n0.084765 0.923211 0.982031 H\n0.915235 0.923211 0.482031 H\n0.076988 0.166014 0.833388 H\n0.923012 0.166014 0.333388 H\n0.936149 0.561866 0.124884 H\n0.063851 0.561866 0.624884 H\n0.020228 0.444881 0.117867 H\n0.979772 0.444881 0.617867 H\n0.725607 0.523909 0.950791 H\n0.274393 0.523909 0.450791 H\n0.778546 0.548642 0.047243 H\n0.221454 0.548642 0.547243 H\n0.793826 0.768830 0.627025 H\n0.206174 0.768830 0.127025 H\n0.791857 0.004031 0.628350 H\n0.208143 0.004031 0.128350 H\n0.464605 0.316718 0.844350 H\n0.535395 0.316718 0.344350 H\n0.485177 0.197448 0.766430 H\n0.514823 0.197448 0.266430 H\n0.043379 0.064218 0.920182 C\n0.956621 0.064218 0.420182 C\n0.577802 0.603559 0.389377 S\n0.422198 0.603559 0.889377 S\n0.691032 0.320656 0.701324 S\n0.308968 0.320656 0.201324 S\n0.823374 0.567468 0.417851 S\n0.176626 0.567468 0.917851 S\n0.475984 0.505568 0.508793 S\n0.524016 0.505568 0.008793 S\n0.817175 0.265762 0.755665 S\n0.182825 0.265762 0.255665 S\n0.812497 0.722655 0.232480 S\n0.187503 0.722655 0.732480 S\n0.948011 0.709652 0.820843 N\n0.051989 0.709652 0.320843 N\n0.707761 0.125382 0.342659 N\n0.292239 0.125382 0.842659 N\n0.638125 0.013334 0.007128 N\n0.361875 0.013334 0.507128 N\n0.592375 0.846355 0.671708 N\n0.407625 0.846355 0.171708 N\n0.477257 0.628607 0.580296 O\n0.522743 0.628607 0.080296 O\n0.398242 0.565348 0.430673 O\n0.601758 0.565348 0.930673 O\n0.479864 0.254669 0.592174 O\n0.520136 0.254669 0.092174 O\n0.861048 0.491710 0.707166 O\n0.138952 0.491710 0.207166 O\n0.858875 0.132979 0.702644 O\n0.141125 0.132979 0.202644 O\n0.817552 0.139959 0.889498 O\n0.182448 0.139959 0.389498 O\n0.763431 0.579957 0.193597 O\n0.236569 0.579957 0.693597 O\n0.901555 0.761518 0.182114 O\n0.098445 0.761518 0.682114 O\n0.769725 0.948506 0.187734 O\n0.230275 0.948506 0.687734 O\n0.016859 0.202652 0.972240 O\n0.983141 0.202652 0.472240 O\n0.960668 0.469774 0.090207 O\n0.039332 0.469774 0.590207 O\n0.784152 0.510090 0.981276 O\n0.215848 0.510090 0.481276 O\n0.763614 0.915886 0.593702 O\n0.236386 0.915886 0.093702 O\n0.469729 0.165885 0.849096 O\n0.530271 0.165885 0.349096 O\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Na",
"Cu",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-Na-O-S",
"density": 1.7219648177431437,
"density_atomic": 0.09518808606088393,
"volume": 1155.6068049276894,
"volume_molar": 6.326569856807643,
"formula_full": "Na2 Cu2 H56 C2 S12 N8 O28",
"formula_reduced": "NaCuH28CS6(N2O7)2",
"formula_anonymous": "ABCD4E6F14G28",
"energy": -581.71513342,
"energy_per_atom": -5.288319394727273,
"energy_above_hull": null,
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"energy_uncorrected": -562.47913342,
"band_gap": 3.3458,
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"updated_at": "2021-11-28T01:34:44.477000Z",
"spacegroup": 7
},
{
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{
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{
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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",
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{
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},
{
"id": "mp-1201753",
"created_at": "2022-09-04T14:39:27.014562Z",
"structure_string": "Zn2 Co2 H44 C10 N20 Cl8 O12\n1.0\n7.832440 0.000000 0.000000\n-2.266310 12.093328 0.000000\n-3.243722 -5.007650 12.585479\nZn Co H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.952659 0.717593 0.298528 Zn\n0.047341 0.282407 0.701472 Zn\n0.460355 0.767068 0.744662 Co\n0.539645 0.232932 0.255338 Co\n0.445079 0.631668 0.060331 H\n0.554921 0.368332 0.939669 H\n0.280709 0.547598 0.936740 H\n0.719291 0.452402 0.063260 H\n0.665751 0.840967 0.974099 H\n0.334249 0.159033 0.025901 H\n0.665425 0.793570 0.081680 H\n0.334575 0.206430 0.918320 H\n0.023780 0.692320 0.761974 H\n0.976220 0.307680 0.238026 H\n0.979358 0.552543 0.771665 H\n0.020642 0.447457 0.228335 H\n0.704129 0.463433 0.778857 H\n0.295871 0.536567 0.221143 H\n0.524190 0.529396 0.766746 H\n0.475810 0.470604 0.233254 H\n0.648278 0.004768 0.732981 H\n0.351722 0.995232 0.267019 H\n0.765658 0.151778 0.819887 H\n0.234342 0.848222 0.180113 H\n0.724565 0.090063 0.047490 H\n0.275435 0.909937 0.952510 H\n0.799588 0.200169 0.003084 H\n0.200412 0.799831 0.996916 H\n0.385806 0.854682 0.443168 H\n0.614194 0.145318 0.556832 H\n0.537481 0.784927 0.390538 H\n0.462519 0.215073 0.609462 H\n0.717425 0.724836 0.621298 H\n0.282575 0.275164 0.378702 H\n0.727134 0.704038 0.491663 H\n0.272866 0.295962 0.508337 H\n0.300712 0.907879 0.623407 H\n0.699288 0.092121 0.376593 H\n0.147791 0.998159 0.629325 H\n0.852209 0.001841 0.370675 H\n0.985357 0.911380 0.814619 H\n0.014643 0.088620 0.185381 H\n0.975665 0.001770 0.741621 H\n0.024335 0.998230 0.258379 H\n0.219079 0.624073 0.555768 H\n0.780921 0.375927 0.444232 H\n0.228076 0.544761 0.624449 H\n0.771924 0.455239 0.375551 H\n0.464813 0.691404 0.939587 C\n0.535187 0.308596 0.060413 C\n0.762286 0.624739 0.761324 C\n0.237714 0.375261 0.238676 C\n0.691220 0.030641 0.888983 C\n0.308780 0.969359 0.111017 C\n0.553364 0.800030 0.544373 C\n0.446636 0.199970 0.455627 C\n0.164273 0.906920 0.730491 C\n0.835727 0.093080 0.269509 C\n0.380973 0.623341 0.984659 N\n0.619027 0.376659 0.015341 N\n0.617452 0.779266 0.003151 N\n0.382548 0.220734 0.996849 N\n0.939154 0.626874 0.773045 N\n0.060846 0.373126 0.226955 N\n0.651371 0.528005 0.762745 N\n0.348629 0.471995 0.237255 N\n0.708130 0.065691 0.808508 N\n0.291870 0.934309 0.191492 N\n0.764106 0.111907 0.989840 N\n0.235894 0.888093 0.010160 N\n0.490785 0.816854 0.453203 N\n0.509215 0.183146 0.546797 N\n0.681887 0.742044 0.553177 N\n0.318113 0.257956 0.446823 N\n0.209868 0.943076 0.656596 N\n0.790132 0.056924 0.343404 N\n0.050122 0.957841 0.778420 N\n0.949878 0.042159 0.221580 N\n0.118095 0.911778 0.389421 Cl\n0.881905 0.088222 0.610579 Cl\n0.974808 0.619474 0.415865 Cl\n0.025192 0.380526 0.584135 Cl\n0.651371 0.710850 0.233571 Cl\n0.348629 0.289150 0.766429 Cl\n0.061958 0.631205 0.164594 Cl\n0.938042 0.368795 0.835406 Cl\n0.397140 0.672527 0.841588 O\n0.602860 0.327473 0.158412 O\n0.706575 0.712510 0.748895 O\n0.293425 0.287490 0.251105 O\n0.616379 0.923209 0.874016 O\n0.383621 0.076791 0.125984 O\n0.493311 0.841255 0.623083 O\n0.506689 0.158745 0.376917 O\n0.227649 0.829718 0.760110 O\n0.772351 0.170282 0.239890 O\n0.301160 0.613110 0.615002 O\n0.698840 0.386890 0.384998 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
"Zn",
"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O-Zn",
"density": 1.6282109023695632,
"density_atomic": 0.08220787411403685,
"volume": 1192.099918118022,
"volume_molar": 7.3255035784604114,
"formula_full": "Zn2 Co2 H44 C10 N20 Cl8 O12",
"formula_reduced": "ZnCoH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -581.4093347700001,
"energy_per_atom": -5.932748313979593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.75733477,
"band_gap": 3.2584,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1177751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.955000Z",
"spacegroup": 2
},
{
"id": "mp-1218870",
"created_at": "2022-09-04T14:48:09.446059Z",
"structure_string": "Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32\n1.0\n5.393147 0.000000 0.000000\n0.000000 5.462047 -0.008238\n0.000000 -0.037720 31.579618\nSr Ca Y Cu Bi Pb O\n8 2 2 8 4 4 32\ndirect\n0.463267 0.755459 0.360611 Sr\n0.038033 0.753228 0.638191 Sr\n0.463267 0.744541 0.139389 Sr\n0.038033 0.746772 0.861809 Sr\n0.536733 0.244541 0.639389 Sr\n0.961967 0.246772 0.361809 Sr\n0.536733 0.255459 0.860611 Sr\n0.961967 0.253228 0.138191 Sr\n0.464334 0.750000 0.250000 Ca\n0.535666 0.250000 0.750000 Ca\n0.036044 0.750000 0.750000 Y\n0.963956 0.250000 0.250000 Y\n0.961418 0.750470 0.302774 Cu\n0.538691 0.751153 0.695217 Cu\n0.961418 0.749530 0.197226 Cu\n0.538691 0.748847 0.804783 Cu\n0.038582 0.249530 0.697226 Cu\n0.461309 0.248847 0.304783 Cu\n0.038582 0.250470 0.802774 Cu\n0.461309 0.251153 0.195217 Cu\n0.000938 0.273217 0.553832 Bi\n0.000938 0.226783 0.946168 Bi\n0.999062 0.726783 0.446168 Bi\n0.999062 0.773217 0.053832 Bi\n0.486437 0.260893 0.447120 Pb\n0.486437 0.239107 0.052880 Pb\n0.513563 0.739107 0.552880 Pb\n0.513563 0.760893 0.947120 Pb\n0.723685 0.011716 0.296194 O\n0.785274 0.004253 0.703816 O\n0.723685 0.488284 0.203806 O\n0.785274 0.495747 0.796184 O\n0.276315 0.988284 0.703806 O\n0.214726 0.995747 0.296184 O\n0.276315 0.511716 0.796194 O\n0.214726 0.504253 0.203816 O\n0.454161 0.214643 0.377516 O\n0.051668 0.214150 0.619565 O\n0.454161 0.285357 0.122484 O\n0.051668 0.285850 0.880435 O\n0.545839 0.785357 0.622484 O\n0.948332 0.785850 0.380435 O\n0.545839 0.714643 0.877516 O\n0.948332 0.714150 0.119565 O\n0.612623 0.167472 0.938712 O\n0.909612 0.150036 0.059401 O\n0.612623 0.332528 0.561288 O\n0.909612 0.349964 0.440599 O\n0.387377 0.832528 0.061288 O\n0.090388 0.849964 0.940599 O\n0.387377 0.667472 0.438712 O\n0.090388 0.650036 0.559401 O\n0.197851 0.486905 0.299562 O\n0.292373 0.496288 0.700294 O\n0.197851 0.013095 0.200438 O\n0.292373 0.003712 0.799706 O\n0.802149 0.513095 0.700438 O\n0.707627 0.503712 0.299706 O\n0.802149 0.986905 0.799562 O\n0.707627 0.996288 0.200294 O\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Sr",
"Ca",
"Y",
"Cu",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-Ca-Cu-O-Pb-Sr-Y",
"density": 6.504642892556258,
"density_atomic": 0.06449818144424002,
"volume": 930.2587864724716,
"volume_molar": 9.336915592273346,
"formula_full": "Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32",
"formula_reduced": "Sr4CaYCu4Bi2(PbO8)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -380.9850128,
"energy_per_atom": -6.3497502133333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.0010128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1320594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.497000Z",
"spacegroup": 13
}
]
}