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{
"id": "mp-1199356",
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"structure_string": "La4 H24 C8 S4 N4 O36\n1.0\n9.085300 0.000000 0.000000\n0.000000 6.732020 0.000000\n0.000000 5.651208 14.371866\nLa H C S N O\n4 24 8 4 4 36\ndirect\n0.235777 0.338016 0.409308 La\n0.264223 0.338016 0.909308 La\n0.764223 0.661984 0.590692 La\n0.735777 0.661984 0.090692 La\n0.188521 0.918363 0.662428 H\n0.311479 0.918363 0.162428 H\n0.811479 0.081637 0.337572 H\n0.688521 0.081637 0.837572 H\n0.052982 0.094375 0.657766 H\n0.447018 0.094375 0.157766 H\n0.947018 0.905625 0.342234 H\n0.552982 0.905625 0.842234 H\n0.132153 0.958067 0.759865 H\n0.367847 0.958067 0.259865 H\n0.867847 0.041933 0.240135 H\n0.632153 0.041933 0.740135 H\n0.468474 0.279824 0.577102 H\n0.031526 0.279824 0.077102 H\n0.531526 0.720176 0.422898 H\n0.968474 0.720176 0.922898 H\n0.465393 0.051596 0.573342 H\n0.034607 0.051596 0.073342 H\n0.534607 0.948404 0.426658 H\n0.965393 0.948404 0.926658 H\n0.225165 0.153046 0.679791 H\n0.274835 0.153046 0.179791 H\n0.774835 0.846954 0.320209 H\n0.725165 0.846954 0.820209 H\n0.532459 0.580997 0.282225 C\n0.967541 0.580997 0.782225 C\n0.467541 0.419003 0.717775 C\n0.032459 0.419003 0.217775 C\n0.525886 0.361874 0.270463 C\n0.974114 0.361874 0.770463 C\n0.474114 0.638126 0.729537 C\n0.025886 0.638126 0.229537 C\n0.164957 0.742752 0.523555 S\n0.335043 0.742752 0.023555 S\n0.835043 0.257248 0.476445 S\n0.664957 0.257248 0.976445 S\n0.150881 0.031546 0.689676 N\n0.349119 0.031546 0.189676 N\n0.849119 0.968454 0.310324 N\n0.650881 0.968454 0.810324 N\n0.233136 0.568702 0.499270 O\n0.266864 0.568702 0.999270 O\n0.766864 0.431298 0.500730 O\n0.733136 0.431298 0.000730 O\n0.228832 0.950356 0.461563 O\n0.271168 0.950356 0.961563 O\n0.771168 0.049644 0.538437 O\n0.728832 0.049644 0.038437 O\n0.444747 0.219699 0.327082 O\n0.055253 0.219699 0.827082 O\n0.555253 0.780301 0.672918 O\n0.944747 0.780301 0.172918 O\n0.415837 0.190564 0.548509 O\n0.084163 0.190564 0.048509 O\n0.584163 0.809436 0.451491 O\n0.915837 0.809436 0.951491 O\n0.446778 0.606543 0.342737 O\n0.053222 0.606543 0.842737 O\n0.553222 0.393457 0.657263 O\n0.946778 0.393457 0.157263 O\n0.120318 0.280456 0.269240 O\n0.379682 0.280456 0.769240 O\n0.879682 0.719544 0.730760 O\n0.620318 0.719544 0.230760 O\n0.997585 0.253975 0.493252 O\n0.502415 0.253975 0.993252 O\n0.002415 0.746025 0.506748 O\n0.497585 0.746025 0.006748 O\n0.100058 0.657575 0.295465 O\n0.399942 0.657575 0.795465 O\n0.899942 0.342425 0.704535 O\n0.600058 0.342425 0.204535 O\n0.195716 0.707131 0.622195 O\n0.304284 0.707131 0.122195 O\n0.804284 0.292869 0.377805 O\n0.695716 0.292869 0.877805 O\n",
"nsites": 80,
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"elements": [
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"C",
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],
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"density": 2.7130329887056437,
"density_atomic": 0.09101063776095555,
"volume": 879.0181232453771,
"volume_molar": 6.61696358596836,
"formula_full": "La4 H24 C8 S4 N4 O36",
"formula_reduced": "LaH6C2SNO9",
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"updated_at": "2021-11-28T01:36:40.666000Z",
"spacegroup": 14
},
{
"id": "mp-690848",
"created_at": "2022-09-04T14:39:25.376271Z",
"structure_string": "Cd1 H20 C2 S2 N6 O12\n1.0\n7.350891 0.000000 0.000000\n2.964855 6.787971 0.000000\n1.271455 1.146615 11.420085\nCd H C S N O\n1 20 2 2 6 12\ndirect\n0.500000 0.500000 0.500000 Cd\n0.164657 0.657201 0.377945 H\n0.835343 0.342799 0.622055 H\n0.586193 0.779733 0.207113 H\n0.413807 0.220267 0.792887 H\n0.896204 0.743686 0.229990 H\n0.103796 0.256314 0.770010 H\n0.170171 0.126543 0.340442 H\n0.829829 0.873457 0.659558 H\n0.717742 0.721111 0.470303 H\n0.282258 0.278889 0.529697 H\n0.806896 0.600536 0.712772 H\n0.193104 0.399464 0.287228 H\n0.447777 0.153212 0.744964 H\n0.552223 0.846788 0.255036 H\n0.860208 0.575352 0.653520 H\n0.139792 0.424648 0.346480 H\n0.760017 0.505134 0.915665 H\n0.239983 0.494866 0.084335 H\n0.630354 0.152287 0.017101 H\n0.369646 0.847713 0.982899 H\n0.643389 0.632362 0.952974 C\n0.356611 0.367638 0.047026 C\n0.915239 0.077548 0.743517 S\n0.084761 0.922452 0.256483 S\n0.526077 0.257724 0.065039 N\n0.473923 0.742276 0.934961 N\n0.776764 0.267968 0.197895 N\n0.223236 0.732032 0.802105 N\n0.748439 0.571817 0.493661 N\n0.251561 0.428183 0.506339 N\n0.052954 0.938952 0.538830 O\n0.947046 0.061048 0.461170 O\n0.696842 0.382630 0.266227 O\n0.303158 0.617370 0.733773 O\n0.857462 0.120932 0.865819 O\n0.142538 0.879068 0.134181 O\n0.780282 0.933076 0.733886 O\n0.219718 0.066924 0.266114 O\n0.763851 0.257505 0.657946 O\n0.236149 0.742495 0.342054 O\n0.105849 0.181823 0.705757 O\n0.894151 0.818177 0.294243 O\n",
"nsites": 43,
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"elements": [
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],
"chemical_system": "C-Cd-H-N-O-S",
"density": 1.4475759113346884,
"density_atomic": 0.07546040955059473,
"volume": 569.8352322242479,
"volume_molar": 7.9805301824690895,
"formula_full": "Cd1 H20 C2 S2 N6 O12",
"formula_reduced": "CdH20C2S2(NO2)6",
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"updated_at": "2021-11-28T01:34:26.940000Z",
"spacegroup": 2
},
{
"id": "mp-1179389",
"created_at": "2022-09-04T14:43:34.493732Z",
"structure_string": "Te2 C8 S8 N16 Cl4 O4\n1.0\n13.829774 0.000000 0.000000\n0.000000 7.475895 0.000000\n0.000000 3.387549 9.694977\nTe C S N Cl O\n2 8 8 16 4 4\ndirect\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.297378 0.957406 0.574529 C\n0.797378 0.042594 0.925471 C\n0.702622 0.042594 0.425471 C\n0.202622 0.957406 0.074529 C\n0.442325 0.846676 0.835700 C\n0.942325 0.153324 0.664300 C\n0.557675 0.153324 0.164300 C\n0.057675 0.846676 0.335700 C\n0.296959 0.222016 0.542921 S\n0.796959 0.777984 0.957079 S\n0.703041 0.777984 0.457079 S\n0.203041 0.222016 0.042921 S\n0.448583 0.186458 0.671267 S\n0.948583 0.813542 0.828733 S\n0.551417 0.813542 0.328733 S\n0.051417 0.186458 0.171267 S\n0.361988 0.899570 0.503120 N\n0.861988 0.100430 0.996880 N\n0.638012 0.100430 0.496880 N\n0.138012 0.899570 0.003120 N\n0.227761 0.876101 0.660076 N\n0.727761 0.123899 0.839924 N\n0.772239 0.123899 0.339924 N\n0.272239 0.876101 0.160076 N\n0.444660 0.028512 0.819373 N\n0.944660 0.971488 0.680627 N\n0.555340 0.971488 0.180627 N\n0.055340 0.028512 0.319373 N\n0.445655 0.683269 0.850069 N\n0.945655 0.316731 0.649931 N\n0.554345 0.316731 0.149931 N\n0.054345 0.683269 0.350069 N\n0.223976 0.636609 0.704104 Cl\n0.723976 0.363391 0.795896 Cl\n0.776024 0.363391 0.295896 Cl\n0.276024 0.636609 0.204104 Cl\n0.276250 0.268015 0.131124 O\n0.776250 0.731985 0.368876 O\n0.723750 0.731985 0.868876 O\n0.223750 0.268015 0.631124 O\n",
"nsites": 42,
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"elements": [
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"formula_full": "Te2 C8 S8 N16 Cl4 O4",
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},
{
"id": "mp-1177765",
"created_at": "2022-09-04T14:39:25.862875Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.434201 0.000000 0.000000\n-2.636477 6.999613 0.000000\n-0.613342 -1.721702 14.416207\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.265958 0.868924 0.691995 Li\n0.067328 0.464466 0.641748 Li\n0.400422 0.796948 0.974385 Li\n0.599859 0.203076 0.025122 Li\n0.932446 0.535417 0.358481 Li\n0.733989 0.131094 0.308331 Li\n0.667148 0.666807 0.166423 V\n0.000059 0.000085 0.500087 V\n0.999749 0.999527 0.999613 V\n0.333253 0.333573 0.833477 Fe\n0.332987 0.333296 0.333280 Fe\n0.667392 0.667269 0.667175 Fe\n0.019020 0.379764 0.148121 P\n0.314898 0.954416 0.185332 P\n0.351455 0.712804 0.481429 P\n0.648407 0.287182 0.518809 P\n0.685021 0.047113 0.814509 P\n0.981151 0.618822 0.851823 P\n0.046467 0.988272 0.325379 H\n0.289940 0.347375 0.007055 H\n0.380288 0.321153 0.659973 H\n0.619911 0.678428 0.341250 H\n0.709501 0.652602 0.991474 H\n0.953841 0.011880 0.674824 H\n0.081300 0.828113 0.900420 O\n0.044338 0.838798 0.218197 O\n0.136017 0.791865 0.450421 O\n0.197498 0.541185 0.882484 O\n0.299739 0.958247 0.077810 O\n0.033851 0.376252 0.255398 O\n0.367034 0.708635 0.588718 O\n0.252641 0.503015 0.432672 O\n0.045995 0.096974 0.369928 O\n0.289644 0.495216 0.114977 O\n0.288417 0.239468 0.961578 O\n0.586773 0.836827 0.765940 O\n0.530221 0.874984 0.216346 O\n0.378483 0.429201 0.704710 O\n0.622499 0.828455 0.448318 O\n0.377324 0.171685 0.551965 O\n0.620191 0.569896 0.296486 O\n0.468831 0.124666 0.784039 O\n0.413730 0.164223 0.233829 O\n0.712692 0.761039 0.036904 O\n0.709004 0.503607 0.884386 O\n0.954065 0.903125 0.630212 O\n0.746819 0.497000 0.567546 O\n0.632855 0.290849 0.411517 O\n0.965354 0.623352 0.744451 O\n0.700989 0.042513 0.922121 O\n0.803350 0.459154 0.116892 O\n0.863994 0.208242 0.549831 O\n0.957143 0.162305 0.782208 O\n0.918719 0.170815 0.099598 O\n",
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"formula_full": "Li6 V3 Fe3 P6 H6 O30",
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"updated_at": "2021-11-28T01:34:39.314000Z",
"spacegroup": 1
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{
"id": "mp-561754",
"created_at": "2022-09-04T14:39:26.055555Z",
"structure_string": "K4 Ga4 Co4 C16 Cl12 O16\n1.0\n9.245978 0.000000 0.000000\n0.000000 11.823271 0.000000\n0.000000 3.634994 11.649942\nK Ga Co C Cl O\n4 4 4 16 12 16\ndirect\n0.686081 0.917634 0.871267 K\n0.313919 0.082366 0.128733 K\n0.813919 0.417634 0.871267 K\n0.186081 0.582366 0.128733 K\n0.943835 0.255304 0.206259 Ga\n0.556165 0.755304 0.206259 Ga\n0.056165 0.744696 0.793741 Ga\n0.443835 0.244696 0.793741 Ga\n0.314149 0.363820 0.627887 Co\n0.685851 0.636180 0.372113 Co\n0.814149 0.136180 0.372113 Co\n0.185851 0.863820 0.627887 Co\n0.611891 0.744323 0.428926 C\n0.843745 0.672461 0.287187 C\n0.582133 0.523586 0.342244 C\n0.656255 0.172461 0.287187 C\n0.082133 0.976414 0.657756 C\n0.917867 0.023586 0.342244 C\n0.111891 0.755677 0.571074 C\n0.763257 0.552829 0.503294 C\n0.417867 0.476414 0.657756 C\n0.888109 0.244323 0.428926 C\n0.263257 0.947171 0.496706 C\n0.236743 0.447171 0.496706 C\n0.156255 0.327539 0.712813 C\n0.736743 0.052829 0.503294 C\n0.388109 0.255677 0.571074 C\n0.343745 0.827539 0.712813 C\n0.542449 0.681013 0.057011 Cl\n0.143180 0.560515 0.870066 Cl\n0.179266 0.286057 0.238765 Cl\n0.356820 0.060515 0.870066 Cl\n0.320734 0.786057 0.238765 Cl\n0.957551 0.181013 0.057011 Cl\n0.457551 0.318987 0.942989 Cl\n0.820734 0.713943 0.761235 Cl\n0.856820 0.439485 0.129934 Cl\n0.679266 0.213943 0.761235 Cl\n0.643180 0.939485 0.129934 Cl\n0.042449 0.818987 0.942989 Cl\n0.931808 0.312757 0.471999 O\n0.048680 0.309938 0.764115 O\n0.568192 0.812757 0.471999 O\n0.068192 0.687243 0.528001 O\n0.451320 0.809938 0.764115 O\n0.517891 0.446452 0.324463 O\n0.482109 0.553548 0.675537 O\n0.951320 0.690062 0.235885 O\n0.310527 0.999637 0.408328 O\n0.017891 0.053548 0.675537 O\n0.431808 0.187243 0.528001 O\n0.548680 0.190062 0.235885 O\n0.189473 0.499637 0.408328 O\n0.982109 0.946452 0.324463 O\n0.810527 0.500363 0.591672 O\n0.689473 0.000363 0.591672 O\n",
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"density": 2.0139804269405603,
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"volume_molar": 13.695476228533739,
"formula_full": "K4 Ga4 Co4 C16 Cl12 O16",
"formula_reduced": "KGaCoC4Cl3O4",
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},
{
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"created_at": "2022-09-04T14:43:11.805722Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.274827 0.000000 0.000000\n0.000000 8.969491 -1.410006\n0.000000 -0.006816 9.096985\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.839488 0.600185 Ba\n0.750000 0.633082 0.865895 Ba\n0.250000 0.398906 0.160364 Ba\n0.750000 0.074714 0.926660 Ba\n0.250000 0.891739 0.108391 Ba\n0.750000 0.134855 0.368500 Ba\n0.750000 0.294583 0.706258 Mg\n0.250000 0.276109 0.723357 Sc\n0.750000 0.717923 0.281550 Sc\n0.250000 0.473090 0.525435 C\n0.750000 0.525148 0.475911 C\n0.250000 0.567019 0.432246 O\n0.750000 0.668826 0.521129 O\n0.250000 0.517773 0.669749 O\n0.250000 0.328459 0.480143 O\n0.750000 0.430123 0.571567 O\n0.750000 0.478765 0.332727 O\n0.490994 0.152404 0.153335 F\n0.250000 0.128929 0.875592 F\n0.750000 0.882433 0.116354 F\n0.489895 0.848215 0.847613 F\n0.542053 0.138545 0.642855 F\n0.507339 0.633718 0.116008 F\n0.958401 0.358779 0.861277 F\n0.541599 0.358779 0.861277 F\n0.957947 0.138545 0.642855 F\n0.992939 0.883787 0.365049 F\n0.010105 0.848215 0.847613 F\n0.009006 0.152404 0.153335 F\n0.992661 0.633718 0.116008 F\n0.507061 0.883787 0.365049 F\n",
"nsites": 31,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 4.295150284543405,
"density_atomic": 0.060554415437241604,
"volume": 511.93624405685654,
"volume_molar": 9.945006844697106,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -207.77950115,
"energy_per_atom": -6.702564553225806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.18950115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9790407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.340000Z",
"spacegroup": 38
},
{
"id": "mp-772615",
"created_at": "2022-09-04T14:44:25.240415Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.675532 0.000000 0.000000\n0.000000 8.640531 0.000000\n0.000000 0.420365 9.977736\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.999168 0.248113 0.625945 Na\n0.499168 0.751887 0.374055 Na\n0.260854 0.086765 0.873647 Li\n0.243695 0.086590 0.371164 Li\n0.474477 0.269114 0.613713 Li\n0.024924 0.266070 0.117843 Li\n0.473886 0.265590 0.117173 Li\n0.524924 0.733930 0.882157 Li\n0.973886 0.734410 0.882827 Li\n0.974477 0.730886 0.386287 Li\n0.743695 0.913410 0.628836 Li\n0.760854 0.913235 0.126353 Li\n0.749539 0.350460 0.890348 Mn\n0.744678 0.354473 0.385280 Mn\n0.244678 0.645527 0.614720 Mn\n0.249539 0.649540 0.109652 Mn\n0.255320 0.407838 0.857086 P\n0.243837 0.405895 0.352895 P\n0.743837 0.594105 0.647105 P\n0.755320 0.592162 0.142914 P\n0.749105 0.038633 0.865413 C\n0.759014 0.043765 0.360963 C\n0.259014 0.956235 0.639037 C\n0.249105 0.961367 0.134587 C\n0.282146 0.099390 0.671394 O\n0.247470 0.107164 0.163368 O\n0.752209 0.081314 0.987880 O\n0.754384 0.081478 0.485205 O\n0.747395 0.142704 0.767101 O\n0.739342 0.149645 0.264831 O\n0.067769 0.311943 0.902416 O\n0.434485 0.311424 0.915034 O\n0.061300 0.303943 0.394983 O\n0.428469 0.313686 0.407726 O\n0.267666 0.418081 0.700882 O\n0.732468 0.427680 0.594428 O\n0.253963 0.420083 0.195938 O\n0.752434 0.422872 0.095651 O\n0.252434 0.577128 0.904349 O\n0.753963 0.579917 0.804062 O\n0.232468 0.572320 0.405572 O\n0.767666 0.581919 0.299118 O\n0.561300 0.696057 0.605017 O\n0.928469 0.686314 0.592274 O\n0.567769 0.688057 0.097584 O\n0.934485 0.688576 0.084966 O\n0.239342 0.850355 0.735169 O\n0.247395 0.857296 0.232899 O\n0.254384 0.918522 0.514795 O\n0.252209 0.918686 0.012120 O\n0.747470 0.892836 0.836632 O\n0.782146 0.900610 0.328606 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.755641319627998,
"density_atomic": 0.09035350825911825,
"volume": 575.5172212115216,
"volume_molar": 6.665087915268925,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.38700827,
"energy_per_atom": -7.315134774423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.47900827,
"band_gap": 3.6214,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0038904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.128000Z",
"spacegroup": 4
}
]
}