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{
"id": "mp-1221527",
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"structure_string": "Na4 Mg6 Zn4 Si24 O60\n1.0\n5.144349 8.911110 0.000000\n-5.144349 8.911110 0.000000\n0.000000 0.001379 14.412481\nNa Mg Zn Si O\n4 6 4 24 60\ndirect\n0.333387 0.333212 0.250004 Na\n0.666788 0.666613 0.749996 Na\n0.000107 0.999893 0.500000 Na\n0.000055 0.999945 0.000000 Na\n0.333314 0.333588 0.503815 Mg\n0.333334 0.333268 0.996391 Mg\n0.666732 0.666666 0.003609 Mg\n0.666412 0.666686 0.496185 Mg\n0.500441 0.999954 0.500030 Mg\n0.000046 0.499559 0.499970 Mg\n0.500450 0.499550 0.500000 Zn\n0.499488 0.999936 0.000012 Zn\n0.000064 0.500512 0.999988 Zn\n0.500519 0.499481 0.000000 Zn\n0.352260 0.885540 0.360050 Si\n0.885499 0.762087 0.360054 Si\n0.762368 0.351311 0.359964 Si\n0.351509 0.886325 0.139879 Si\n0.886427 0.762002 0.139888 Si\n0.762071 0.351440 0.139894 Si\n0.237998 0.113573 0.860112 Si\n0.648560 0.237929 0.860106 Si\n0.113675 0.648491 0.860121 Si\n0.237913 0.114501 0.639946 Si\n0.648689 0.237632 0.640036 Si\n0.114460 0.647740 0.639950 Si\n0.650572 0.112715 0.139283 Si\n0.112791 0.236574 0.139302 Si\n0.236667 0.650506 0.139331 Si\n0.649940 0.113393 0.360573 Si\n0.113626 0.236397 0.360569 Si\n0.236319 0.650602 0.360573 Si\n0.763603 0.886374 0.639431 Si\n0.349398 0.763681 0.639427 Si\n0.886607 0.350060 0.639427 Si\n0.763426 0.887209 0.860698 Si\n0.349494 0.763333 0.860669 Si\n0.887285 0.349428 0.860717 Si\n0.392091 0.871679 0.250009 O\n0.871751 0.736227 0.250025 O\n0.736135 0.391961 0.250053 O\n0.263773 0.128249 0.749975 O\n0.608039 0.263865 0.749947 O\n0.128321 0.607909 0.749991 O\n0.601569 0.134919 0.249957 O\n0.134903 0.263318 0.249963 O\n0.263494 0.601621 0.250039 O\n0.736682 0.865097 0.750037 O\n0.398379 0.736506 0.749961 O\n0.865081 0.398431 0.750043 O\n0.495090 0.845339 0.423622 O\n0.845314 0.659468 0.423665 O\n0.660286 0.495703 0.423174 O\n0.495926 0.843857 0.076817 O\n0.843949 0.660084 0.076835 O\n0.660106 0.495882 0.076859 O\n0.339916 0.156051 0.923165 O\n0.504118 0.339894 0.923141 O\n0.156143 0.504074 0.923183 O\n0.340532 0.154686 0.576335 O\n0.504297 0.339714 0.576826 O\n0.154661 0.504910 0.576378 O\n0.501480 0.157900 0.079834 O\n0.157954 0.340486 0.079842 O\n0.340601 0.501385 0.079880 O\n0.502304 0.156216 0.420522 O\n0.156227 0.341391 0.420489 O\n0.340477 0.501468 0.420108 O\n0.658609 0.843773 0.579511 O\n0.498532 0.659523 0.579892 O\n0.843784 0.497696 0.579478 O\n0.659514 0.842046 0.920158 O\n0.498615 0.659399 0.920120 O\n0.842100 0.498520 0.920166 O\n0.273517 0.784134 0.383915 O\n0.783249 0.942104 0.384209 O\n0.942231 0.274627 0.384255 O\n0.273876 0.784008 0.115974 O\n0.784112 0.941980 0.115926 O\n0.942010 0.273824 0.115991 O\n0.058020 0.215888 0.884074 O\n0.726176 0.057990 0.884009 O\n0.215992 0.726124 0.884026 O\n0.057896 0.216751 0.615791 O\n0.725373 0.057769 0.615745 O\n0.215866 0.726483 0.616085 O\n0.726826 0.215472 0.115931 O\n0.215491 0.057595 0.115856 O\n0.057692 0.726736 0.115902 O\n0.727054 0.215396 0.384004 O\n0.216381 0.057464 0.384221 O\n0.057385 0.726014 0.384237 O\n0.942536 0.783619 0.615779 O\n0.273986 0.942615 0.615763 O\n0.784604 0.272946 0.615996 O\n0.942405 0.784509 0.884144 O\n0.273264 0.942308 0.884098 O\n0.784528 0.273174 0.884069 O\n",
"nsites": 98,
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"elements": [
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"Mg",
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],
"chemical_system": "Mg-Na-O-Si-Zn",
"density": 2.6810121241746314,
"density_atomic": 0.07416433440970659,
"volume": 1321.3898672455937,
"volume_molar": 8.119995693255795,
"formula_full": "Na4 Mg6 Zn4 Si24 O60",
"formula_reduced": "Na2Mg3Zn2(Si2O5)6",
"formula_anonymous": "A2B2C3D12E30",
"energy": -747.7175540000001,
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"energy_uncorrected": -706.497554,
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"updated_at": "2021-11-28T01:37:42.287000Z",
"spacegroup": 5
},
{
"id": "mp-1030963",
"created_at": "2022-09-04T14:47:29.585085Z",
"structure_string": "K1 Mg6 Sb1 O8\n1.0\n8.974297 0.000000 0.000000\n0.000000 4.549912 0.000000\n0.000000 0.000000 4.549912\nK Mg Sb O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268070 0.000000 0.500000 Mg\n0.731930 -0.000000 0.500000 Mg\n0.268070 0.500000 -0.000000 Mg\n0.731930 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Sb\n0.278557 -0.000000 0.000000 O\n0.721443 0.000000 -0.000000 O\n0.265106 0.500000 0.500000 O\n0.734894 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"Sb",
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],
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"density": 3.885221831915633,
"density_atomic": 0.08612188965518729,
"volume": 185.78319709495935,
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"formula_full": "K1 Mg6 Sb1 O8",
"formula_reduced": "KMg6SbO8",
"formula_anonymous": "ABC6D8",
"energy": -93.20747537,
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"spacegroup": 123
},
{
"id": "mp-556024",
"created_at": "2022-09-04T14:47:19.246551Z",
"structure_string": "Na6 Ti3 F18\n1.0\n4.661448 -8.073866 0.000000\n4.661448 8.073866 0.000000\n0.000000 0.000000 5.237748\nNa Ti F\n6 3 18\ndirect\n0.624428 0.000000 0.000000 Na\n0.375572 0.375572 0.000000 Na\n0.289461 0.000000 0.500000 Na\n0.000000 0.289461 0.500000 Na\n0.710539 0.710539 0.500000 Na\n0.000000 0.624428 0.000000 Na\n0.666667 0.333333 0.506120 Ti\n0.333333 0.666667 0.493880 Ti\n0.000000 0.000000 0.000000 Ti\n0.474141 0.253399 0.300780 F\n0.192764 0.107097 0.793988 F\n0.453818 0.595621 0.287294 F\n0.253399 0.474141 0.699220 F\n0.141803 0.546182 0.287294 F\n0.807236 0.914333 0.206012 F\n0.085667 0.892903 0.206012 F\n0.914333 0.807236 0.793988 F\n0.107097 0.192764 0.206012 F\n0.220742 0.746601 0.699220 F\n0.892903 0.085667 0.793988 F\n0.595621 0.453818 0.712706 F\n0.404379 0.858197 0.287294 F\n0.779258 0.525859 0.300780 F\n0.546182 0.141803 0.712706 F\n0.858197 0.404379 0.712706 F\n0.746601 0.220742 0.300780 F\n0.525859 0.779258 0.699220 F\n",
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"elements": [
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"formula_full": "Na6 Ti3 F18",
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"energy": -160.50319641000002,
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"updated_at": "2021-11-28T01:38:01.743000Z",
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},
{
"id": "mp-1226237",
"created_at": "2022-09-04T14:41:08.506823Z",
"structure_string": "Cs4 Ba2 Br8\n1.0\n-5.182405 5.182405 5.386271\n5.182405 -5.182405 5.386271\n5.182405 5.182405 -5.386270\nCs Ba Br\n4 2 8\ndirect\n0.375000 0.512772 0.637772 Cs\n0.875000 0.737228 0.362228 Cs\n0.487228 0.125000 0.862228 Cs\n0.262772 0.625000 0.137772 Cs\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.967460 0.348144 0.246600 Br\n0.101543 0.720860 0.753400 Br\n0.648457 0.901856 0.119316 Br\n0.782540 0.529141 0.880684 Br\n0.098144 0.217460 0.746600 Br\n0.470859 0.351543 0.253400 Br\n0.651856 0.898457 0.619316 Br\n0.279141 0.032540 0.380684 Br\n",
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"elements": [
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],
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"density": 4.148190076513529,
"density_atomic": 0.02419452747623163,
"volume": 578.6432495428318,
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"formula_full": "Cs4 Ba2 Br8",
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{
"id": "mp-1200093",
"created_at": "2022-09-04T14:41:36.106425Z",
"structure_string": "Cs8 P4 H12 Se4 O32\n1.0\n12.483018 0.000000 0.000000\n0.000000 8.031399 0.000000\n-0.148019 0.000000 10.363862\nCs P H Se O\n8 4 12 4 32\ndirect\n0.553990 0.164922 0.835009 Cs\n0.446010 0.664922 0.664991 Cs\n0.446010 0.835078 0.164991 Cs\n0.553990 0.335078 0.335009 Cs\n0.061562 0.161642 0.325371 Cs\n0.938438 0.661642 0.174629 Cs\n0.938438 0.838358 0.674629 Cs\n0.061562 0.338358 0.825371 Cs\n0.325240 0.167871 0.574078 P\n0.674760 0.667871 0.925922 P\n0.674760 0.832129 0.425922 P\n0.325240 0.332129 0.074078 P\n0.202417 0.376835 0.570015 H\n0.797583 0.876835 0.929985 H\n0.797583 0.623165 0.429985 H\n0.202417 0.123165 0.070015 H\n0.742431 0.994845 0.265802 H\n0.257569 0.494845 0.234198 H\n0.257569 0.005155 0.734198 H\n0.742431 0.505155 0.765802 H\n0.310652 0.949725 0.437693 H\n0.689348 0.449725 0.062307 H\n0.689348 0.050275 0.562307 H\n0.310652 0.550275 0.937693 H\n0.823603 0.166306 0.067925 Se\n0.176397 0.666306 0.432075 Se\n0.176397 0.833694 0.932075 Se\n0.823603 0.333694 0.567925 Se\n0.414719 0.291041 0.588109 O\n0.585281 0.791041 0.911891 O\n0.585281 0.708959 0.411891 O\n0.414719 0.208959 0.088109 O\n0.327491 0.029466 0.682091 O\n0.672509 0.529466 0.817909 O\n0.672509 0.970534 0.317909 O\n0.327491 0.470534 0.182091 O\n0.332970 0.073392 0.440089 O\n0.667030 0.573392 0.059911 O\n0.667030 0.926608 0.559911 O\n0.332970 0.426608 0.940089 O\n0.209495 0.247981 0.579007 O\n0.790505 0.747981 0.920993 O\n0.790505 0.752019 0.420993 O\n0.209495 0.252019 0.079007 O\n0.923124 0.303062 0.072471 O\n0.076876 0.803062 0.427529 O\n0.076876 0.696938 0.927529 O\n0.923124 0.196938 0.572471 O\n0.704157 0.261310 0.082622 O\n0.295843 0.761310 0.417378 O\n0.295843 0.738690 0.917378 O\n0.704157 0.238690 0.582622 O\n0.840019 0.029064 0.190546 O\n0.159981 0.529064 0.309454 O\n0.159981 0.970936 0.809454 O\n0.840019 0.470936 0.690546 O\n0.823947 0.060328 0.927516 O\n0.176053 0.560328 0.572484 O\n0.176053 0.939672 0.072484 O\n0.823947 0.439672 0.427516 O\n",
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"formula_full": "Cs8 P4 H12 Se4 O32",
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"spacegroup": 14
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{
"id": "mp-557840",
"created_at": "2022-09-04T14:43:13.088794Z",
"structure_string": "Na2 La2 S4 O16\n1.0\n6.497643 0.000000 0.000000\n1.397768 6.697491 0.000000\n0.140315 0.414128 7.152402\nNa La S O\n2 2 4 16\ndirect\n0.422520 0.781162 0.345487 Na\n0.577480 0.218838 0.654513 Na\n0.119232 0.729835 0.823103 La\n0.880768 0.270165 0.176897 La\n0.901561 0.795762 0.321624 S\n0.620033 0.703829 0.837518 S\n0.098439 0.204238 0.678376 S\n0.379967 0.296171 0.162482 S\n0.063941 0.745390 0.469691 O\n0.197798 0.376663 0.704555 O\n0.801051 0.544382 0.909296 O\n0.736773 0.972753 0.364530 O\n0.936059 0.254610 0.530309 O\n0.508639 0.627680 0.685889 O\n0.263227 0.027247 0.635470 O\n0.198949 0.455618 0.090704 O\n0.460606 0.761534 0.986773 O\n0.006491 0.858667 0.144226 O\n0.802202 0.623337 0.295445 O\n0.279624 0.128511 0.230438 O\n0.993509 0.141333 0.855774 O\n0.491361 0.372320 0.314111 O\n0.539394 0.238466 0.013227 O\n0.720376 0.871489 0.769562 O\n",
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{
"id": "mp-23837",
"created_at": "2022-09-04T14:42:48.838571Z",
"structure_string": "Nd1 H3 C3 O6\n1.0\n3.380749 -5.350121 0.000000\n3.380749 5.350121 0.000000\n-5.085953 0.000000 3.766475\nNd H C O\n1 3 3 6\ndirect\n0.860410 0.860410 0.860410 Nd\n0.722904 0.239027 0.239027 H\n0.239027 0.239027 0.722904 H\n0.239027 0.722904 0.239027 H\n0.474366 0.014839 0.474366 C\n0.014839 0.474366 0.474366 C\n0.474366 0.474366 0.014839 C\n0.147296 0.745708 0.745708 O\n0.450228 0.195795 0.450228 O\n0.450228 0.450228 0.195795 O\n0.745708 0.147296 0.745708 O\n0.745708 0.745708 0.147296 O\n0.195795 0.450228 0.450228 O\n",
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{
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"nsites": 116,
"nelements": 4,
"elements": [
"Na",
"As",
"H",
"O"
],
"chemical_system": "As-H-Na-O",
"density": 1.8665312935890892,
"density_atomic": 0.1044745713431941,
"volume": 1110.318027713609,
"volume_molar": 5.764216768324943,
"formula_full": "Na8 As4 H60 O44",
"formula_reduced": "Na2AsH15O11",
"formula_anonymous": "AB2C11D15",
"energy": -616.82923217,
"energy_per_atom": -5.317493380775861,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.60123217,
"band_gap": 4.1825,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.407000Z",
"spacegroup": 14
}
]
}