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{
"id": "mp-605302",
"created_at": "2022-09-04T14:48:27.511955Z",
"structure_string": "Dy4 H24 C24 Cl12 O36 F24\n1.0\n19.487692 0.000000 0.000000\n0.000000 9.471939 0.000000\n0.000000 4.353143 9.631359\nDy H C Cl O F\n4 24 24 12 36 24\ndirect\n0.425989 0.702832 0.468040 Dy\n0.925989 0.297168 0.031960 Dy\n0.574011 0.297168 0.531960 Dy\n0.074011 0.702832 0.968040 Dy\n0.284240 0.680479 0.574001 H\n0.784240 0.319521 0.925999 H\n0.715760 0.319521 0.425999 H\n0.215760 0.680479 0.074001 H\n0.285065 0.545938 0.516634 H\n0.785065 0.454062 0.983366 H\n0.714935 0.454062 0.483366 H\n0.214935 0.545938 0.016634 H\n0.386192 0.902664 0.170604 H\n0.886192 0.097336 0.329396 H\n0.613808 0.097336 0.829396 H\n0.113808 0.902664 0.670604 H\n0.315740 0.815720 0.231051 H\n0.815740 0.184280 0.268949 H\n0.684260 0.184280 0.768949 H\n0.184260 0.815720 0.731051 H\n0.440410 0.056995 0.372637 H\n0.940410 0.943005 0.127363 H\n0.559590 0.943005 0.627363 H\n0.059590 0.056995 0.872637 H\n0.512177 0.989893 0.362176 H\n0.012177 0.010107 0.137824 H\n0.487823 0.010107 0.637824 H\n0.987823 0.989893 0.862176 H\n0.584647 0.639248 0.589097 C\n0.084647 0.360752 0.910903 C\n0.415353 0.360752 0.410903 C\n0.915353 0.639248 0.089097 C\n0.650570 0.675093 0.653925 C\n0.150570 0.324907 0.846075 C\n0.349430 0.324907 0.346075 C\n0.849430 0.675093 0.153925 C\n0.458352 0.363402 0.748786 C\n0.958352 0.636598 0.751214 C\n0.541648 0.636598 0.251214 C\n0.041648 0.363402 0.248786 C\n0.439858 0.281634 0.906506 C\n0.939858 0.718366 0.593494 C\n0.560142 0.718366 0.093494 C\n0.060142 0.281634 0.406506 C\n0.328830 0.841626 0.664102 C\n0.828830 0.158374 0.835898 C\n0.671170 0.158374 0.335898 C\n0.171170 0.841626 0.164102 C\n0.335713 0.938085 0.752732 C\n0.835713 0.061915 0.747268 C\n0.664287 0.061915 0.247268 C\n0.164287 0.938085 0.252732 C\n0.655682 0.549817 0.832021 Cl\n0.155682 0.450183 0.667979 Cl\n0.344318 0.450183 0.167979 Cl\n0.844318 0.549817 0.332021 Cl\n0.349750 0.257625 0.928232 Cl\n0.849750 0.742375 0.571768 Cl\n0.650250 0.742375 0.071768 Cl\n0.150250 0.257625 0.428232 Cl\n0.362401 0.816308 0.923356 Cl\n0.862401 0.183692 0.576644 Cl\n0.637599 0.183692 0.076644 Cl\n0.137599 0.816308 0.423356 Cl\n0.535283 0.731775 0.566449 O\n0.035283 0.268225 0.933551 O\n0.464717 0.268225 0.433551 O\n0.964717 0.731775 0.066449 O\n0.411074 0.481390 0.432156 O\n0.911074 0.518610 0.067844 O\n0.588926 0.518610 0.567844 O\n0.088926 0.481390 0.932156 O\n0.435884 0.499633 0.688474 O\n0.935884 0.500367 0.811526 O\n0.564116 0.500367 0.311526 O\n0.064116 0.499633 0.188474 O\n0.506732 0.715157 0.298943 O\n0.006732 0.284843 0.201057 O\n0.493268 0.284843 0.701057 O\n0.993268 0.715157 0.798943 O\n0.382503 0.833589 0.600049 O\n0.882503 0.166411 0.899951 O\n0.617497 0.166411 0.399951 O\n0.117497 0.833589 0.100049 O\n0.271029 0.780574 0.667191 O\n0.771029 0.219426 0.832809 O\n0.728971 0.219426 0.332809 O\n0.228971 0.780574 0.167191 O\n0.307754 0.639406 0.511080 O\n0.807754 0.360594 0.988920 O\n0.692246 0.360594 0.488920 O\n0.192246 0.639406 0.011080 O\n0.364796 0.823051 0.251815 O\n0.864796 0.176949 0.248185 O\n0.635204 0.176949 0.748185 O\n0.135204 0.823051 0.751815 O\n0.463032 0.974001 0.356104 O\n0.963032 0.025999 0.143896 O\n0.536968 0.025999 0.643896 O\n0.036968 0.974001 0.856104 O\n0.707321 0.655985 0.585893 F\n0.207321 0.344015 0.914107 F\n0.292679 0.344015 0.414107 F\n0.792679 0.655985 0.085893 F\n0.652226 0.825397 0.640272 F\n0.152226 0.174603 0.859728 F\n0.347774 0.174603 0.359728 F\n0.847774 0.825397 0.140272 F\n0.469992 0.139688 0.969092 F\n0.969992 0.860312 0.530908 F\n0.530008 0.860312 0.030908 F\n0.030008 0.139688 0.469092 F\n0.463142 0.368943 0.973553 F\n0.963142 0.631057 0.526447 F\n0.536858 0.631057 0.026447 F\n0.036858 0.368943 0.473553 F\n0.275064 0.007493 0.757886 F\n0.775064 0.992507 0.742114 F\n0.724936 0.992507 0.242114 F\n0.224936 0.007493 0.257886 F\n0.382951 0.055022 0.695874 F\n0.882951 0.944978 0.804126 F\n0.617049 0.944978 0.304126 F\n0.117049 0.055022 0.195874 F\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Dy",
"H",
"C",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-Dy-F-H-O",
"density": 2.2601949775524925,
"density_atomic": 0.06974849074106905,
"volume": 1777.8162463806084,
"volume_molar": 8.634080387999084,
"formula_full": "Dy4 H24 C24 Cl12 O36 F24",
"formula_reduced": "DyH6C6Cl3(O3F2)3",
"formula_anonymous": "AB3C6D6E6F9",
"energy": -772.41392528,
"energy_per_atom": -6.2291445587096765,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -729.22592528,
"band_gap": 4.1943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:15.248000Z",
"spacegroup": 14
},
{
"id": "mp-1195048",
"created_at": "2022-09-04T14:48:29.138613Z",
"structure_string": "Na2 Ca2 Mn6 Si10 H2 O30\n1.0\n0.003508 0.479991 -6.865250\n-7.779435 -0.257528 0.567074\n3.941448 11.463992 -0.361136\nNa Ca Mn Si H O\n2 2 6 10 2 30\ndirect\n0.362037 0.526877 0.860579 Na\n0.637963 0.473123 0.139421 Na\n0.281361 0.706450 0.474977 Ca\n0.718639 0.293550 0.525023 Ca\n0.133611 0.864147 0.056406 Mn\n0.866389 0.135853 0.943594 Mn\n0.063025 0.939628 0.348611 Mn\n0.936975 0.060372 0.651389 Mn\n0.170921 0.810194 0.766342 Mn\n0.829079 0.189806 0.233658 Mn\n0.356472 0.206900 0.945617 Si\n0.643528 0.793100 0.054383 Si\n0.422877 0.129617 0.673431 Si\n0.577123 0.870383 0.326569 Si\n0.214708 0.355564 0.551454 Si\n0.785292 0.644436 0.448546 Si\n0.299025 0.273818 0.278564 Si\n0.700975 0.726182 0.721436 Si\n0.119796 0.487952 0.146373 Si\n0.880204 0.512048 0.853627 Si\n0.477850 0.819538 0.891425 H\n0.522150 0.180462 0.108575 H\n0.555868 0.178716 0.998751 O\n0.444132 0.821284 0.001249 O\n0.178692 0.053068 0.936559 O\n0.821308 0.946932 0.063441 O\n0.418249 0.232917 0.817977 O\n0.581751 0.767083 0.182023 O\n0.249173 0.970391 0.647038 O\n0.750827 0.029609 0.352962 O\n0.358937 0.924251 0.383226 O\n0.641063 0.075749 0.616774 O\n0.378026 0.302064 0.626048 O\n0.621974 0.697936 0.373952 O\n0.167235 0.569700 0.611298 O\n0.832765 0.430300 0.388703 O\n0.032795 0.205923 0.529975 O\n0.967205 0.794077 0.470025 O\n0.335359 0.345610 0.421172 O\n0.664641 0.654390 0.578828 O\n0.134165 0.107660 0.236571 O\n0.865835 0.892340 0.763429 O\n0.486159 0.782791 0.792376 O\n0.513841 0.217209 0.207624 O\n0.235330 0.462721 0.257782 O\n0.764670 0.537279 0.742218 O\n0.076650 0.702333 0.176885 O\n0.923350 0.297667 0.823115 O\n0.069904 0.654930 0.880593 O\n0.930096 0.345070 0.119407 O\n0.282226 0.416094 0.029648 O\n0.717774 0.583906 0.970352 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-Na-O-Si",
"density": 3.3447305663529026,
"density_atomic": 0.08595047158692178,
"volume": 604.9995891809897,
"volume_molar": 7.006524395750178,
"formula_full": "Na2 Ca2 Mn6 Si10 H2 O30",
"formula_reduced": "NaCaMn3Si5HO15",
"formula_anonymous": "ABCD3E5F15",
"energy": -419.56012364,
"energy_per_atom": -8.068463916153846,
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"energy_uncorrected": -388.94212364,
"band_gap": 3.1151,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:21.422000Z",
"spacegroup": 2
},
{
"id": "mp-1233107",
"created_at": "2022-09-04T14:48:16.355431Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n6.166315 -0.139006 0.317475\n-3.203588 5.270744 -0.317541\n0.760232 -0.438969 15.460813\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.327592 0.672384 0.370642 Ba\n0.340148 0.659859 0.785078 Ba\n0.694446 0.305559 0.641866 Ba\n0.633811 0.366205 0.915954 Ba\n0.277133 0.722901 0.033146 Ba\n0.719734 0.280241 0.235189 Ba\n0.468707 0.531258 0.161488 Mg\n0.992904 0.007115 0.815913 Nb\n0.023848 0.976125 0.178831 Nb\n0.989441 0.010571 0.002007 Ir\n0.693098 0.306881 0.436340 Cl\n0.334578 0.665434 0.580192 Cl\n0.149818 0.313323 0.919403 O\n0.319860 0.181084 0.753686 O\n0.200405 0.316679 0.251895 O\n0.818939 0.680161 0.753684 O\n0.833881 0.166141 0.769462 O\n0.798594 0.683206 0.080930 O\n0.183954 0.815995 0.225769 O\n0.316803 0.201373 0.080936 O\n0.849680 0.150345 0.100052 O\n0.686694 0.850220 0.919402 O\n0.683288 0.799578 0.251893 O\n0.141810 0.858195 0.901421 O\n",
"nsites": 24,
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"elements": [
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"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Mg-Nb-O",
"density": 5.006247094994362,
"density_atomic": 0.048587291832885814,
"volume": 493.956322623354,
"volume_molar": 12.394477100540877,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -171.38639649,
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"updated_at": "2021-11-28T01:38:52.317000Z",
"spacegroup": 8
},
{
"id": "mp-693759",
"created_at": "2022-09-04T14:48:22.921086Z",
"structure_string": "Zr12 Si2 Bi2 P16 Pb1 O72\n1.0\n-8.998738 0.000000 0.000000\n4.495271 8.140826 0.000000\n-0.021233 -0.588049 -22.102496\nZr Si Bi P Pb O\n12 2 2 16 1 72\ndirect\n0.816045 0.631033 0.046797 Zr\n0.535517 0.072654 0.116797 Zr\n0.483032 0.967331 0.379808 Zr\n0.204020 0.406829 0.449594 Zr\n0.132948 0.263382 0.215575 Zr\n0.146792 0.294772 0.713785 Zr\n0.856118 0.702005 0.286558 Zr\n0.868108 0.733376 0.781975 Zr\n0.800818 0.598151 0.548001 Zr\n0.524219 0.038920 0.619238 Zr\n0.465230 0.933490 0.883959 Zr\n0.185100 0.371432 0.952702 Zr\n0.098958 0.894818 0.157172 Si\n0.767036 0.230743 0.489623 Si\n0.335372 0.681051 0.166527 Bi\n0.001216 0.013994 0.499762 Bi\n0.707624 0.984538 0.247782 P\n0.511247 0.752092 0.015372 P\n0.566224 0.436333 0.177418 P\n0.153345 0.579475 0.317695 P\n0.375018 0.320659 0.581861 P\n0.961112 0.345847 0.085131 P\n0.177224 0.086528 0.348630 P\n0.233981 0.771865 0.510211 P\n0.820495 0.913903 0.651074 P\n0.040159 0.655178 0.913926 P\n0.628237 0.681260 0.418646 P\n0.849181 0.423753 0.680642 P\n0.432524 0.566014 0.823241 P\n0.900493 0.099958 0.843573 P\n0.482292 0.242957 0.985443 P\n0.292551 0.010223 0.751842 P\n0.666767 0.333528 0.832083 Pb\n0.790868 0.192899 0.101882 O\n0.531210 0.256024 0.166148 O\n0.462972 0.128658 0.039075 O\n0.631058 0.029553 0.301786 O\n0.578540 0.936475 0.192028 O\n0.731099 0.835312 0.258113 O\n0.676135 0.743857 0.020236 O\n0.482429 0.823649 0.077515 O\n0.283533 0.892019 0.147740 O\n0.675517 0.503474 0.234771 O\n0.647489 0.538118 0.121671 O\n0.304049 0.750284 0.328342 O\n0.355566 0.583124 0.004701 O\n0.459822 0.528870 0.437461 O\n0.014272 0.784427 0.215691 O\n0.985292 0.822278 0.096277 O\n0.393050 0.435063 0.187849 O\n0.196641 0.591315 0.497592 O\n0.181951 0.510763 0.255494 O\n0.143844 0.461485 0.368485 O\n0.982543 0.578156 0.316063 O\n0.299883 0.363365 0.637279 O\n0.934746 0.493915 0.075401 O\n0.245110 0.274998 0.526754 O\n0.089898 0.392397 0.139749 O\n0.397555 0.170387 0.591066 O\n0.032789 0.301333 0.029250 O\n0.343956 0.080946 0.352031 O\n0.189392 0.204950 0.298406 O\n0.152646 0.160124 0.411020 O\n0.142701 0.085559 0.169581 O\n0.951060 0.227489 0.480191 O\n0.342960 0.837168 0.567722 O\n0.316322 0.875623 0.454890 O\n0.874424 0.137161 0.229863 O\n0.972614 0.085023 0.663085 O\n0.022131 0.916728 0.339802 O\n0.120476 0.857817 0.765531 O\n0.681995 0.121115 0.548220 O\n0.653282 0.157435 0.428786 O\n0.060871 0.771330 0.520515 O\n0.872582 0.924269 0.831208 O\n0.852705 0.849305 0.588551 O\n0.807130 0.794404 0.700856 O\n0.651905 0.916524 0.648471 O\n0.962082 0.692603 0.969498 O\n0.599123 0.827457 0.407811 O\n0.920057 0.620689 0.858158 O\n0.758015 0.732398 0.473594 O\n0.063266 0.503520 0.922275 O\n0.699076 0.633565 0.363837 O\n0.014225 0.414006 0.686563 O\n0.866398 0.537953 0.627997 O\n0.823993 0.503339 0.740271 O\n0.808397 0.421286 0.500831 O\n0.608620 0.576365 0.811553 O\n0.012740 0.173006 0.900440 O\n0.979653 0.207583 0.788525 O\n0.542824 0.473423 0.564781 O\n0.637810 0.411043 0.995304 O\n0.693397 0.253894 0.672002 O\n0.353731 0.459556 0.878657 O\n0.319792 0.492391 0.766601 O\n0.724300 0.089336 0.855317 O\n0.506765 0.161030 0.926644 O\n0.317123 0.252083 0.979820 O\n0.268737 0.161955 0.744151 O\n0.413439 0.044637 0.807669 O\n0.368551 0.972181 0.696104 O\n0.528859 0.871710 0.965260 O\n0.460538 0.741815 0.835437 O\n0.212478 0.807925 0.901302 O\n",
"nsites": 105,
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"elements": [
"Zr",
"Si",
"Bi",
"P",
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"O"
],
"chemical_system": "Bi-O-P-Pb-Si-Zr",
"density": 3.5110356052441833,
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"volume": 1619.1660920067475,
"volume_molar": 9.286520114174994,
"formula_full": "Zr12 Si2 Bi2 P16 Pb1 O72",
"formula_reduced": "Zr12Si2Bi2P16PbO72",
"formula_anonymous": "AB2C2D12E16F72",
"energy": -895.6030990600002,
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"band_gap": 2.9575,
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"updated_at": "2021-11-28T01:38:56.924000Z",
"spacegroup": 1
},
{
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