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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=107",
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"results": [
{
"id": "mp-1233519",
"created_at": "2022-09-04T14:46:18.443326Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.082209 -0.002747 -0.535207\n-3.043442 5.266160 0.535080\n-1.246002 0.719182 15.853963\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.125785 0.874245 0.387256 Ba\n0.307218 0.692764 0.793684 Ba\n0.604336 0.395650 0.645079 Ba\n0.675209 0.324809 0.920528 Ba\n0.378000 0.622016 0.048471 Ba\n0.744627 0.255428 0.198868 Ba\n0.433020 0.566958 0.306229 Ca\n0.985621 0.014454 0.815327 Nb\n0.062029 0.937891 0.166168 Nb\n0.025549 0.974490 0.998528 Ir\n0.632996 0.367039 0.444500 Cl\n0.236901 0.763139 0.590516 Cl\n0.160095 0.295895 0.912092 O\n0.301469 0.183931 0.765030 O\n0.228736 0.230310 0.237966 O\n0.815641 0.698630 0.765002 O\n0.813208 0.187407 0.754915 O\n0.884644 0.644591 0.084258 O\n0.230179 0.768876 0.247200 O\n0.355406 0.114972 0.084297 O\n0.886402 0.113994 0.077169 O\n0.704168 0.840340 0.912069 O\n0.769477 0.771744 0.237894 O\n0.160117 0.839596 0.919450 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.9684172588054185,
"density_atomic": 0.04771476384428305,
"volume": 502.9889716802101,
"volume_molar": 12.621126617441162,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.10086918000002,
"energy_per_atom": -7.2542028825000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.62886918,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.8160638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.944000Z",
"spacegroup": 8
},
{
"id": "mp-541025",
"created_at": "2022-09-04T14:46:21.037143Z",
"structure_string": "Ca6 Si2 H60 C2 S2 O50\n1.0\n5.535093 -9.587062 0.000000\n5.535093 9.587062 0.000000\n0.000000 0.000000 10.516472\nCa Si H C S O\n6 2 60 2 2 50\ndirect\n0.207162 0.194032 0.761143 Ca\n0.986870 0.792838 0.761143 Ca\n0.805968 0.013130 0.761143 Ca\n0.792838 0.805968 0.261143 Ca\n0.013130 0.207162 0.261143 Ca\n0.194032 0.986870 0.261143 Ca\n0.000000 0.000000 0.511305 Si\n0.000000 0.000000 0.011305 Si\n0.061916 0.361740 0.763847 H\n0.299824 0.938084 0.763847 H\n0.638260 0.700176 0.763847 H\n0.938084 0.638260 0.263847 H\n0.700176 0.061916 0.263847 H\n0.361740 0.299824 0.263847 H\n0.215222 0.489624 0.787924 H\n0.274402 0.784778 0.787924 H\n0.510376 0.725598 0.787924 H\n0.784778 0.510376 0.287924 H\n0.725598 0.215222 0.287924 H\n0.489624 0.274402 0.287924 H\n0.839748 0.305266 0.837219 H\n0.465518 0.160252 0.837219 H\n0.694734 0.534482 0.837219 H\n0.160252 0.694734 0.337219 H\n0.534482 0.839748 0.337219 H\n0.305266 0.465518 0.337219 H\n0.841389 0.305108 0.686938 H\n0.463719 0.158611 0.686938 H\n0.694892 0.536281 0.686938 H\n0.158611 0.694892 0.186938 H\n0.536281 0.841389 0.186938 H\n0.305108 0.463719 0.186938 H\n0.337236 0.421941 0.553726 H\n0.084706 0.662764 0.553726 H\n0.578059 0.915294 0.553726 H\n0.662764 0.578059 0.053726 H\n0.915294 0.337236 0.053726 H\n0.421941 0.084706 0.053726 H\n0.634096 0.075523 0.567019 H\n0.441427 0.365904 0.567019 H\n0.924477 0.558573 0.567019 H\n0.365904 0.924477 0.067019 H\n0.558573 0.634096 0.067019 H\n0.075523 0.441427 0.067019 H\n0.649613 0.099950 0.952109 H\n0.450337 0.350387 0.952109 H\n0.900050 0.549663 0.952109 H\n0.350387 0.900050 0.452109 H\n0.549663 0.649613 0.452109 H\n0.099950 0.450337 0.452109 H\n0.346528 0.407723 0.966674 H\n0.061195 0.653472 0.966674 H\n0.592277 0.938805 0.966674 H\n0.653472 0.592277 0.466674 H\n0.938805 0.346528 0.466674 H\n0.407723 0.061195 0.466674 H\n0.023173 0.216203 0.567034 H\n0.193030 0.976827 0.567034 H\n0.783797 0.806970 0.567034 H\n0.976827 0.783797 0.067034 H\n0.806970 0.023173 0.067034 H\n0.216203 0.193030 0.067034 H\n0.017562 0.213976 0.952911 H\n0.196414 0.982438 0.952911 H\n0.786024 0.803586 0.952911 H\n0.982438 0.786024 0.452911 H\n0.803586 0.017562 0.452911 H\n0.213976 0.196414 0.452911 H\n0.666667 0.333333 0.962615 C\n0.333333 0.666667 0.462615 C\n0.666667 0.333333 0.496807 S\n0.333333 0.666667 0.996807 S\n0.162169 0.391075 0.762791 O\n0.228906 0.837831 0.762791 O\n0.608925 0.771094 0.762791 O\n0.837831 0.608925 0.262791 O\n0.771094 0.162169 0.262791 O\n0.391075 0.228906 0.262791 O\n0.867916 0.269510 0.761747 O\n0.401594 0.132084 0.761747 O\n0.730490 0.598406 0.761747 O\n0.132084 0.730490 0.261747 O\n0.598406 0.867916 0.261747 O\n0.269510 0.401594 0.261747 O\n0.661683 0.003990 0.579475 O\n0.342306 0.338317 0.579475 O\n0.996010 0.657694 0.579475 O\n0.338317 0.996010 0.079475 O\n0.657694 0.661683 0.079475 O\n0.003990 0.342306 0.079475 O\n0.677459 0.025927 0.943128 O\n0.348469 0.322541 0.943128 O\n0.974073 0.651531 0.943128 O\n0.322541 0.974073 0.443128 O\n0.651531 0.677459 0.443128 O\n0.025927 0.348469 0.443128 O\n0.578541 0.200010 0.960694 O\n0.621469 0.421459 0.960694 O\n0.799990 0.378531 0.960694 O\n0.421459 0.799990 0.460694 O\n0.378531 0.578541 0.460694 O\n0.200010 0.621469 0.460694 O\n0.566849 0.190437 0.545383 O\n0.623588 0.433151 0.545383 O\n0.809563 0.376412 0.545383 O\n0.433151 0.809563 0.045383 O\n0.376412 0.566849 0.045383 O\n0.190437 0.623588 0.045383 O\n0.007892 0.133337 0.615119 O\n0.125445 0.992108 0.615119 O\n0.866663 0.874555 0.615119 O\n0.992108 0.866663 0.115119 O\n0.874555 0.007892 0.115119 O\n0.133337 0.125445 0.115119 O\n0.007911 0.132653 0.906376 O\n0.124743 0.992089 0.906376 O\n0.867347 0.875257 0.906376 O\n0.992089 0.867347 0.406376 O\n0.875257 0.007911 0.406376 O\n0.132653 0.124743 0.406376 O\n0.666667 0.333333 0.355295 O\n0.333333 0.666667 0.855295 O\n",
"nsites": 122,
"nelements": 6,
"elements": [
"Ca",
"Si",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Ca-H-O-S-Si",
"density": 1.8526377982188187,
"density_atomic": 0.10930733523512508,
"volume": 1116.1190576787224,
"volume_molar": 5.509365631360512,
"formula_full": "Ca6 Si2 H60 C2 S2 O50",
"formula_reduced": "Ca3SiH30CSO25",
"formula_anonymous": "ABCD3E25F30",
"energy": -707.21242103,
"energy_per_atom": -5.796823123196721,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.86242103,
"band_gap": 4.4149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.562000Z",
"spacegroup": 173
},
{
"id": "mp-556725",
"created_at": "2022-09-04T14:46:21.853738Z",
"structure_string": "Cu2 H16 C4 Br6 N2 O2\n1.0\n6.495136 0.000000 0.000000\n1.903919 8.208713 0.000000\n1.577471 3.014771 8.303984\nCu H C Br N O\n2 16 4 6 2 2\ndirect\n0.260885 0.067549 0.392045 Cu\n0.739115 0.932451 0.607955 Cu\n0.852754 0.198056 0.059539 H\n0.354774 0.629292 0.724350 H\n0.691313 0.534818 0.602969 H\n0.873848 0.467521 0.848135 H\n0.126152 0.532479 0.151865 H\n0.456276 0.635946 0.290011 H\n0.543724 0.364054 0.709989 H\n0.308687 0.465182 0.397031 H\n0.922941 0.293212 0.771262 H\n0.077059 0.706788 0.228738 H\n0.666811 0.155039 0.979566 H\n0.609103 0.321681 0.051994 H\n0.333189 0.844961 0.020434 H\n0.147246 0.801944 0.940461 H\n0.645226 0.370708 0.275650 H\n0.390897 0.678319 0.948006 H\n0.622304 0.460848 0.723090 C\n0.198935 0.627803 0.171496 C\n0.377696 0.539152 0.276910 C\n0.801065 0.372197 0.828504 C\n0.625967 0.909714 0.366561 Br\n0.919314 0.244944 0.437206 Br\n0.080686 0.755056 0.562794 Br\n0.374033 0.090286 0.633439 Br\n0.781545 0.885706 0.886966 Br\n0.218455 0.114294 0.113034 Br\n0.274759 0.745234 0.009976 N\n0.725241 0.254766 0.990024 N\n0.527729 0.426060 0.206561 O\n0.472271 0.573940 0.793439 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Cu-H-N-O",
"density": 2.7405467523526146,
"density_atomic": 0.07227700595001119,
"volume": 442.7410845176971,
"volume_molar": 8.332028535001964,
"formula_full": "Cu2 H16 C4 Br6 N2 O2",
"formula_reduced": "CuH8C2Br3NO",
"formula_anonymous": "ABCD2E3F8",
"energy": -154.31030205000002,
"energy_per_atom": -4.822196939062501,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -149.01030205,
"band_gap": 0.1273,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.859000Z",
"spacegroup": 2
},
{
"id": "mp-1205248",
"created_at": "2022-09-04T14:48:19.897369Z",
"structure_string": "K12 H12 Pt4 S8 Br8 O28\n1.0\n7.139833 0.000000 0.000000\n0.000000 8.866062 0.000000\n0.000000 3.672194 21.683405\nK H Pt S Br O\n12 12 4 8 8 28\ndirect\n0.594534 0.645359 0.238467 K\n0.094534 0.354641 0.261533 K\n0.405466 0.354641 0.761533 K\n0.905466 0.645359 0.738467 K\n0.631390 0.728787 0.010059 K\n0.131390 0.271213 0.489941 K\n0.368610 0.271213 0.989941 K\n0.868610 0.728787 0.510059 K\n0.103490 0.886167 0.129958 K\n0.603490 0.113833 0.370042 K\n0.896510 0.113833 0.870042 K\n0.396510 0.886167 0.629958 K\n0.533564 0.965238 0.781302 H\n0.033564 0.034762 0.718698 H\n0.466436 0.034762 0.218698 H\n0.966436 0.965238 0.281302 H\n0.249803 0.556804 0.064314 H\n0.749803 0.443196 0.435686 H\n0.750197 0.443196 0.935686 H\n0.250197 0.556804 0.564314 H\n0.393415 0.465100 0.109707 H\n0.893415 0.534900 0.390293 H\n0.606585 0.534900 0.890293 H\n0.106585 0.465100 0.609707 H\n0.273246 0.782667 0.872268 Pt\n0.773246 0.217333 0.627732 Pt\n0.726754 0.217333 0.127732 Pt\n0.226754 0.782667 0.372268 Pt\n0.426701 0.725339 0.788994 S\n0.926701 0.274661 0.711006 S\n0.573299 0.274661 0.211006 S\n0.073299 0.725339 0.288994 S\n0.416920 0.011439 0.875380 S\n0.916920 0.988561 0.624620 S\n0.583080 0.988561 0.124620 S\n0.083080 0.011439 0.375380 S\n0.113426 0.524662 0.878626 Br\n0.613426 0.475338 0.621374 Br\n0.886574 0.475338 0.121374 Br\n0.386574 0.524662 0.378626 Br\n0.099748 0.818445 0.968506 Br\n0.599748 0.181555 0.531494 Br\n0.900252 0.181555 0.031494 Br\n0.400252 0.818445 0.468506 Br\n0.281442 0.135802 0.880790 O\n0.781442 0.864198 0.619210 O\n0.718558 0.864198 0.119210 O\n0.218558 0.135802 0.380790 O\n0.529837 0.868110 0.752384 O\n0.029837 0.131890 0.747616 O\n0.470163 0.131890 0.247616 O\n0.970163 0.868110 0.252384 O\n0.303710 0.671461 0.742817 O\n0.803710 0.328539 0.757183 O\n0.696290 0.328539 0.257183 O\n0.196290 0.671461 0.242817 O\n0.575009 0.609549 0.809763 O\n0.075009 0.390451 0.690237 O\n0.424991 0.390451 0.190237 O\n0.924991 0.609549 0.309763 O\n0.528095 0.065741 0.814949 O\n0.028095 0.934259 0.685051 O\n0.471905 0.934259 0.185051 O\n0.971905 0.065741 0.314949 O\n0.556085 0.994146 0.926135 O\n0.056085 0.005854 0.573865 O\n0.443915 0.005854 0.073865 O\n0.943915 0.994146 0.426135 O\n0.376637 0.515914 0.066291 O\n0.876637 0.484086 0.433709 O\n0.623363 0.484086 0.933709 O\n0.123363 0.515914 0.566291 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"K",
"H",
"Pt",
"S",
"Br",
"O"
],
"chemical_system": "Br-H-K-O-Pt-S",
"density": 3.151869436400998,
"density_atomic": 0.05245491614300176,
"volume": 1372.6072843909376,
"volume_molar": 11.480603159449412,
"formula_full": "K12 H12 Pt4 S8 Br8 O28",
"formula_reduced": "K3H3PtS2Br2O7",
"formula_anonymous": "AB2C2D3E3F7",
"energy": -379.97688022,
"energy_per_atom": -5.2774566697222225,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -360.74088022,
"band_gap": 2.8523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.532000Z",
"spacegroup": 14
},
{
"id": "mp-1349432",
"created_at": "2022-09-04T14:46:23.389726Z",
"structure_string": "Na1 Fe9 Si6 B3 H2 O31\n1.0\n7.619614 0.000000 0.000000\n-2.504826 9.482928 0.000000\n-2.512661 -4.744119 8.211014\nNa Fe Si B H O\n1 9 6 3 2 31\ndirect\n0.249309 0.012458 0.990428 Na\n0.905387 0.338645 0.447641 Fe\n0.579758 0.665425 0.771323 Fe\n0.586805 0.823015 0.998472 Fe\n0.767676 0.190148 0.809554 Fe\n0.349916 0.436833 0.228796 Fe\n0.907815 0.552940 0.659262 Fe\n0.580361 0.002740 0.182662 Fe\n0.581513 0.226699 0.333942 Fe\n0.348798 0.772003 0.560896 Fe\n0.810807 0.815121 0.375742 Si\n0.999563 0.188000 0.191922 Si\n0.187900 0.187510 0.625610 Si\n0.997616 0.807886 0.812829 Si\n0.811459 0.625209 0.185236 Si\n0.188039 0.373298 0.812590 Si\n0.566290 0.999124 0.671604 B\n0.240617 0.674087 0.322426 B\n0.567881 0.329350 0.997849 B\n0.260312 0.617086 0.000760 H\n0.254602 0.999903 0.393560 H\n0.991832 0.000894 0.275073 O\n0.356276 0.560028 0.720956 O\n0.794140 0.439987 0.282218 O\n0.649457 0.143200 0.525914 O\n0.501319 0.852742 0.673101 O\n0.884237 0.727471 0.272692 O\n0.164075 0.276515 0.001788 O\n0.978122 0.195763 0.622421 O\n0.776230 0.798518 0.823455 O\n0.784591 0.384790 0.615480 O\n0.387564 0.612790 0.999585 O\n0.551151 0.999842 0.814939 O\n0.079345 0.282983 0.281559 O\n0.796627 0.719776 0.560364 O\n0.978214 0.375968 0.803930 O\n0.601022 0.624934 0.173464 O\n0.777265 0.004601 0.983216 O\n0.651866 0.477762 0.855557 O\n0.176249 0.525092 0.329141 O\n0.552996 0.188414 0.993120 O\n0.364160 0.814050 0.175872 O\n0.178000 0.676332 0.467418 O\n0.502624 0.326833 0.145468 O\n0.598741 0.823137 0.380672 O\n0.781745 0.182920 0.201980 O\n0.381355 0.000559 0.398026 O\n0.991849 0.724132 0.998770 O\n0.259194 0.266509 0.732476 O\n0.358335 0.281006 0.438960 O\n0.074942 0.717599 0.716950 O\n0.162154 0.997373 0.722334 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Fe",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-Si",
"density": 3.427276671380882,
"density_atomic": 0.0876458034934056,
"volume": 593.2970881362555,
"volume_molar": 6.8709972639512635,
"formula_full": "Na1 Fe9 Si6 B3 H2 O31",
"formula_reduced": "NaFe9Si6B3H2O31",
"formula_anonymous": "AB2C3D6E9F31",
"energy": -134.64899808,
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"energy_above_hull": null,
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"energy_uncorrected": -93.04799808,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.1951619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.114000Z",
"spacegroup": 1
},
{
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],
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"density_atomic": 0.10000798182003036,
"volume": 799.9361505361064,
"volume_molar": 6.021660121926229,
"formula_full": "Al2 Cu12 H24 S2 Cl2 O38",
"formula_reduced": "AlCu6H12SClO19",
"formula_anonymous": "ABCD6E12F19",
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"updated_at": "2021-11-28T01:37:43.863000Z",
"spacegroup": 159
},
{
"id": "mp-1204099",
"created_at": "2022-09-04T14:46:40.313817Z",
"structure_string": "Bi4 H56 C16 N32 Cl20 O8\n1.0\n7.869066 0.000000 0.000000\n0.000000 21.083269 0.000000\n0.000000 0.000000 11.029480\nBi H C N Cl O\n4 56 16 32 20 8\ndirect\n0.144460 0.750000 0.926547 Bi\n0.644460 0.750000 0.573453 Bi\n0.855540 0.250000 0.073453 Bi\n0.355540 0.250000 0.426547 Bi\n0.671230 0.908281 0.778657 H\n0.171230 0.591719 0.721343 H\n0.328770 0.408281 0.221343 H\n0.828770 0.091719 0.278657 H\n0.328770 0.091719 0.221343 H\n0.828770 0.408281 0.278657 H\n0.671230 0.591719 0.778657 H\n0.171230 0.908281 0.721343 H\n0.581669 0.847396 0.861080 H\n0.081669 0.652604 0.638920 H\n0.418331 0.347396 0.138920 H\n0.918331 0.152604 0.361080 H\n0.418331 0.152604 0.138920 H\n0.918331 0.347396 0.361080 H\n0.581669 0.652604 0.861080 H\n0.081669 0.847396 0.638920 H\n0.541664 0.850643 0.055971 H\n0.041664 0.649357 0.444029 H\n0.458336 0.350643 0.944029 H\n0.958336 0.149357 0.555971 H\n0.458336 0.149357 0.944029 H\n0.958336 0.350643 0.555971 H\n0.541664 0.649357 0.055971 H\n0.041664 0.850643 0.444029 H\n0.697853 0.984850 0.297212 H\n0.197853 0.515150 0.202788 H\n0.302147 0.484850 0.702788 H\n0.802147 0.015150 0.797212 H\n0.302147 0.015150 0.702788 H\n0.802147 0.484850 0.797212 H\n0.697853 0.515150 0.297212 H\n0.197853 0.984850 0.202788 H\n0.722858 0.995846 0.136285 H\n0.222858 0.504154 0.363715 H\n0.277142 0.495846 0.863715 H\n0.777142 0.004154 0.636285 H\n0.277142 0.004154 0.863715 H\n0.777142 0.495846 0.636285 H\n0.722858 0.504154 0.136285 H\n0.222858 0.995846 0.363715 H\n0.572654 0.883904 0.360564 H\n0.072654 0.616096 0.139436 H\n0.427346 0.383904 0.639436 H\n0.927346 0.116096 0.860564 H\n0.427346 0.116096 0.639436 H\n0.927346 0.383904 0.860564 H\n0.572654 0.616096 0.360564 H\n0.072654 0.883904 0.139436 H\n0.503363 0.832307 0.248264 H\n0.003363 0.667693 0.251736 H\n0.496637 0.332307 0.751736 H\n0.996637 0.167693 0.748264 H\n0.496637 0.167693 0.751736 H\n0.996637 0.332307 0.748264 H\n0.503363 0.667693 0.248264 H\n0.003363 0.832307 0.251736 H\n0.656796 0.925513 0.962234 C\n0.156796 0.574487 0.537766 C\n0.343204 0.425513 0.037766 C\n0.843204 0.074487 0.462234 C\n0.343204 0.074487 0.037766 C\n0.843204 0.425513 0.462234 C\n0.656796 0.574487 0.962234 C\n0.156796 0.925513 0.537766 C\n0.610737 0.914216 0.184428 C\n0.110737 0.585784 0.315572 C\n0.389263 0.414216 0.815572 C\n0.889263 0.085784 0.684428 C\n0.389263 0.085784 0.815572 C\n0.889263 0.414216 0.684428 C\n0.610737 0.585784 0.184428 C\n0.110737 0.914216 0.315572 C\n0.630425 0.892248 0.860560 N\n0.130425 0.607752 0.639440 N\n0.369575 0.392248 0.139440 N\n0.869575 0.107752 0.360560 N\n0.369575 0.107752 0.139440 N\n0.869575 0.392248 0.360560 N\n0.630425 0.607752 0.860560 N\n0.130425 0.892248 0.639440 N\n0.598348 0.893960 0.067112 N\n0.098348 0.606040 0.432888 N\n0.401652 0.393960 0.932888 N\n0.901652 0.106040 0.567112 N\n0.401652 0.106040 0.932888 N\n0.901652 0.393960 0.567112 N\n0.598348 0.606040 0.067112 N\n0.098348 0.893960 0.432888 N\n0.680942 0.970067 0.209433 N\n0.180942 0.529933 0.290567 N\n0.319058 0.470067 0.790567 N\n0.819058 0.029933 0.709433 N\n0.319058 0.029933 0.790567 N\n0.819058 0.470067 0.709433 N\n0.680942 0.529933 0.209433 N\n0.180942 0.970067 0.290567 N\n0.547990 0.876315 0.270200 N\n0.047990 0.623685 0.229800 N\n0.452010 0.376315 0.729800 N\n0.952010 0.123685 0.770200 N\n0.452010 0.123685 0.729800 N\n0.952010 0.376315 0.770200 N\n0.547990 0.623685 0.270200 N\n0.047990 0.876315 0.229800 N\n0.139464 0.879278 0.939669 Cl\n0.639464 0.620722 0.560331 Cl\n0.860536 0.379278 0.060331 Cl\n0.360536 0.120722 0.439669 Cl\n0.860536 0.120722 0.060331 Cl\n0.360536 0.379278 0.439669 Cl\n0.139464 0.620722 0.939669 Cl\n0.639464 0.879278 0.560331 Cl\n0.466180 0.750000 0.795145 Cl\n0.966180 0.750000 0.704855 Cl\n0.533820 0.250000 0.204855 Cl\n0.033820 0.250000 0.295145 Cl\n0.880209 0.750000 0.061881 Cl\n0.380209 0.750000 0.438119 Cl\n0.119791 0.250000 0.938119 Cl\n0.619791 0.250000 0.561881 Cl\n0.366877 0.750000 0.111391 Cl\n0.866877 0.750000 0.388609 Cl\n0.633123 0.250000 0.888609 Cl\n0.133123 0.250000 0.611391 Cl\n0.723888 0.979139 0.966467 O\n0.223888 0.520861 0.533533 O\n0.276112 0.479139 0.033533 O\n0.776112 0.020861 0.466467 O\n0.276112 0.020861 0.033533 O\n0.776112 0.479139 0.466467 O\n0.723888 0.520861 0.966467 O\n0.223888 0.979139 0.533533 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Bi",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "Bi-C-Cl-H-N-O",
"density": 2.1505319910879757,
"density_atomic": 0.07432291472397226,
"volume": 1829.8528859516632,
"volume_molar": 8.102670330362605,
"formula_full": "Bi4 H56 C16 N32 Cl20 O8",
"formula_reduced": "BiH14C4N8Cl5O2",
"formula_anonymous": "AB2C4D5E8F14",
"energy": -799.04297996,
"energy_per_atom": -5.875316029117648,
"energy_above_hull": null,
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"energy_uncorrected": -769.71497996,
"band_gap": 3.5429,
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"updated_at": "2021-11-28T01:37:41.691000Z",
"spacegroup": 62
}
]
}