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{
"id": "mp-1204057",
"created_at": "2022-09-04T14:41:08.915974Z",
"structure_string": "Si72 O144\n1.0\n-7.233917 -12.529512 0.000033\n-7.233851 12.529474 -0.000017\n0.000029 0.000051 -25.354052\nSi O\n72 144\ndirect\n0.666673 0.333325 0.062901 Si\n0.333349 0.666675 0.062901 Si\n0.333335 0.666675 0.937099 Si\n0.666660 0.333325 0.937099 Si\n0.468752 0.234374 0.135801 Si\n0.765627 0.531249 0.135801 Si\n0.765635 0.234367 0.135800 Si\n0.234377 0.765626 0.135801 Si\n0.234378 0.468751 0.135801 Si\n0.531268 0.765633 0.135800 Si\n0.531252 0.765628 0.864196 Si\n0.234373 0.468751 0.864199 Si\n0.234367 0.765632 0.864203 Si\n0.765624 0.234372 0.864196 Si\n0.765622 0.531249 0.864199 Si\n0.468735 0.234368 0.864203 Si\n0.390206 0.000000 0.160811 Si\n0.609797 0.609795 0.160811 Si\n0.000002 0.390205 0.160811 Si\n0.609797 1.000000 0.160812 Si\n0.390205 0.390204 0.160811 Si\n0.000001 0.609796 0.160811 Si\n0.609794 1.000000 0.839188 Si\n0.390202 0.390204 0.839189 Si\n-0.000001 0.609796 0.839189 Si\n0.390202 0.000000 0.839189 Si\n0.609795 0.609795 0.839188 Si\n0.000000 0.390205 0.839188 Si\n0.666676 0.333324 0.210763 Si\n0.333351 0.666676 0.210763 Si\n0.333324 0.666675 0.789237 Si\n0.666649 0.333325 0.789237 Si\n0.666674 0.333325 0.339370 Si\n0.333350 0.666675 0.339370 Si\n0.333325 0.666676 0.660629 Si\n0.666650 0.333324 0.660629 Si\n0.390165 0.000000 0.287611 Si\n0.609837 0.609838 0.287612 Si\n-0.000001 0.390162 0.287612 Si\n0.609838 1.000000 0.287611 Si\n0.390164 0.390164 0.287611 Si\n0.000000 0.609836 0.287611 Si\n0.609835 1.000000 0.712388 Si\n0.390163 0.390162 0.712388 Si\n0.000001 0.609838 0.712388 Si\n0.390162 0.000000 0.712389 Si\n0.609836 0.609836 0.712388 Si\n0.000000 0.390164 0.712388 Si\n0.421278 0.210639 0.345838 Si\n0.789362 0.578723 0.345837 Si\n0.789365 0.210635 0.345838 Si\n0.210640 0.789361 0.345838 Si\n0.210639 0.421277 0.345837 Si\n0.578730 0.789365 0.345838 Si\n0.578722 0.789361 0.654162 Si\n0.210638 0.421277 0.654163 Si\n0.210635 0.789365 0.654162 Si\n0.789360 0.210639 0.654162 Si\n0.789361 0.578723 0.654163 Si\n0.421270 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"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5630043592817262,
"density_atomic": 0.046997130348565126,
"volume": 4596.025297672131,
"volume_molar": 12.813847814399294,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1805.1828265000004,
"energy_per_atom": -8.357327900462964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1706.2548265,
"band_gap": 5.5444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.610000Z",
"spacegroup": 191
},
{
"id": "mp-1198421",
"created_at": "2022-09-04T14:46:32.826566Z",
"structure_string": "Na6 Mg6 Al6 H108 C36 O126\n1.0\n0.000001 -0.000001 -12.541936\n-8.436288 -14.612080 -0.000000\n-8.436256 14.612061 0.000002\nNa Mg Al H C O\n6 6 6 108 36 126\ndirect\n0.747460 0.670630 0.662999 Na\n0.747460 0.992369 0.329369 Na\n0.747460 0.337000 0.007631 Na\n0.247460 0.992369 0.662999 Na\n0.247460 0.337000 0.329369 Na\n0.247460 0.670631 0.007631 Na\n0.240956 0.999999 -0.000000 Mg\n0.740956 0.000001 -0.000000 Mg\n0.251428 0.333334 0.666665 Mg\n0.751428 0.333331 0.666665 Mg\n0.257153 0.666664 0.333335 Mg\n0.757153 0.666671 0.333335 Mg\n0.247282 0.662514 0.669938 Al\n0.247282 0.007424 0.337486 Al\n0.247282 0.330062 0.992576 Al\n0.747282 0.007424 0.669938 Al\n0.747282 0.330062 0.337486 Al\n0.747282 0.662514 0.992576 Al\n0.341303 0.005318 0.856763 H\n0.341303 0.851445 0.994682 H\n0.341303 0.143237 0.148555 H\n0.841303 0.851445 0.856763 H\n0.841303 0.143237 0.994682 H\n0.841303 0.005318 0.148555 H\n0.398729 0.926369 0.866937 H\n0.398730 0.940567 0.073631 H\n0.398730 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"nsites": 288,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-Mg-Na-O",
"density": 1.6125834825917533,
"density_atomic": 0.0931398596533074,
"volume": 3092.124049488764,
"volume_molar": 6.465696622709216,
"formula_full": "Na6 Mg6 Al6 H108 C36 O126",
"formula_reduced": "NaMgAlH18(C2O7)3",
"formula_anonymous": "ABCD6E18F21",
"energy": -1821.87550462,
"energy_per_atom": -6.325956613263888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1735.31350462,
"band_gap": 3.5646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.221000Z",
"spacegroup": 158
},
{
"id": "mp-1197910",
"created_at": "2022-09-04T14:43:20.685891Z",
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"elements": [
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"formula_full": "K8 Si32 H216 C72 O24",
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"updated_at": "2021-11-28T01:36:09.190000Z",
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},
{
"id": "mp-1204533",
"created_at": "2022-09-04T14:43:00.443139Z",
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"elements": [
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],
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"density": 2.490532246193378,
"density_atomic": 0.09614230383977675,
"volume": 2839.5408586729986,
"volume_molar": 6.263778294761929,
"formula_full": "Mg45 Si32 H58 O138",
"formula_reduced": "Mg45Si32(H29O69)2",
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"energy": -1841.22213776,
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"updated_at": "2021-11-28T01:36:08.847000Z",
"spacegroup": 12
},
{
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"created_at": "2022-09-04T14:41:56.497136Z",
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0.630496 Ba\n0.090533 0.354902 0.369504 Ba\n0.409467 0.645098 0.869504 Ba\n0.909467 0.854902 0.130496 Ba\n0.560965 0.512800 0.297744 Ba\n0.060965 0.987200 0.702256 Ba\n0.439035 0.012800 0.202256 Ba\n0.939035 0.487200 0.797744 Ba\n0.715282 0.346649 0.415435 Ba\n0.215282 0.153351 0.584565 Ba\n0.284718 0.846649 0.084565 Ba\n0.784718 0.653351 0.915435 Ba\n0.538681 0.005120 0.497982 Ba\n0.038681 0.494880 0.502018 Ba\n0.461319 0.505120 0.002018 Ba\n0.961319 0.994880 0.997982 Ba\n0.643105 0.100797 0.333290 Ba\n0.143105 0.399203 0.666710 Ba\n0.356895 0.600797 0.166710 Ba\n0.856895 0.899203 0.833290 Ba\n0.744711 0.297766 0.250063 Ba\n0.244711 0.202234 0.749937 Ba\n0.255289 0.797766 0.249937 Ba\n0.755289 0.702234 0.750063 Ba\n0.210539 0.149052 0.083190 Ba\n0.710539 0.350948 0.916810 Ba\n0.789461 0.649052 0.416810 Ba\n0.289461 0.850948 0.583190 Ba\n0.076034 0.651744 0.629625 Ba\n0.576034 0.848256 0.370375 Ba\n0.923966 0.151744 0.870375 Ba\n0.423966 0.348256 0.129625 Ba\n0.119111 0.340365 0.966165 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"nsites": 240,
"nelements": 3,
"elements": [
"B",
"O",
"Ba"
],
"chemical_system": "B-Ba-O",
"density": 4.720123230830723,
"density_atomic": 0.06275772727026842,
"volume": 3824.2302651660943,
"volume_molar": 9.595855398117646,
"formula_full": "Ba60 B48 O132",
"formula_reduced": "Ba5B4O11",
"formula_anonymous": "A4B5C11",
"energy": -1845.07210683,
"energy_per_atom": -7.687800445125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1754.38810683,
"band_gap": 3.7917,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.116000Z",
"spacegroup": 19
},
{
"id": "mp-1198461",
"created_at": "2022-09-04T14:47:05.709506Z",
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"nsites": 288,
"nelements": 5,
"elements": [
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],
"chemical_system": "F-Fe-Na-O-P",
"density": 2.925912225446141,
"density_atomic": 0.07954302636256073,
"volume": 3620.6819525231904,
"volume_molar": 7.5709223490577395,
"formula_full": "Na80 Fe16 P32 O128 F32",
"formula_reduced": "Na5FeP2(O4F)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -1858.50830281,
"energy_per_atom": -6.453153829201389,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1719.69230281,
"band_gap": 2.4129,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.852000Z",
"spacegroup": 61
},
{
"id": "mp-1201838",
"created_at": "2022-09-04T14:42:27.845795Z",
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0.248376 Al\n0.479911 0.751624 0.015904 Al\n0.015904 0.479911 0.751624 Al\n0.520089 0.251624 0.484096 Al\n0.020089 0.248376 0.515904 Al\n0.484096 0.520089 0.251624 Al\n0.248376 0.515904 0.020089 Al\n0.251624 0.484096 0.520089 Al\n0.751624 0.015904 0.479911 Al\n0.238600 0.233955 0.004126 Al\n0.004126 0.238600 0.233955 Al\n0.233955 0.004126 0.238600 Al\n0.266045 0.995874 0.738600 Al\n0.504126 0.261400 0.766045 Al\n0.766045 0.504126 0.261400 Al\n0.495874 0.761400 0.733955 Al\n0.995874 0.738600 0.266045 Al\n0.733955 0.495874 0.761400 Al\n0.738600 0.266045 0.995874 Al\n0.761400 0.733955 0.495874 Al\n0.261400 0.766045 0.504126 Al\n0.761400 0.766045 0.995874 Al\n0.995874 0.761400 0.766045 Al\n0.766045 0.995874 0.761400 Al\n0.733955 0.004126 0.261400 Al\n0.495874 0.738600 0.233955 Al\n0.233955 0.495874 0.738600 Al\n0.504126 0.238600 0.266045 Al\n0.004126 0.261400 0.733955 Al\n0.266045 0.504126 0.238600 Al\n0.261400 0.733955 0.004126 Al\n0.238600 0.266045 0.504126 Al\n0.738600 0.233955 0.495874 Al\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.252272 0.252272 0.252272 Sr\n0.247728 0.747728 0.752272 Sr\n0.752272 0.247728 0.747728 Sr\n0.747728 0.752272 0.247728 Sr\n0.747728 0.747728 0.747728 Sr\n0.752272 0.252272 0.247728 Sr\n0.247728 0.752272 0.252272 Sr\n0.252272 0.247728 0.752272 Sr\n0.375632 0.375632 0.375632 Sr\n0.124368 0.624368 0.875632 Sr\n0.875632 0.124368 0.624368 Sr\n0.624368 0.875632 0.124368 Sr\n0.624368 0.624368 0.624368 Sr\n0.875632 0.375632 0.124368 Sr\n0.124368 0.875632 0.375632 Sr\n0.375632 0.124368 0.875632 Sr\n0.134670 0.375428 0.131721 Sr\n0.131721 0.134670 0.375428 Sr\n0.375428 0.131721 0.134670 Sr\n0.124572 0.868279 0.634670 Sr\n0.631721 0.365330 0.624572 Sr\n0.624572 0.631721 0.365330 Sr\n0.368279 0.865330 0.875428 Sr\n0.868279 0.634670 0.124572 Sr\n0.875428 0.368279 0.865330 Sr\n0.634670 0.124572 0.868279 Sr\n0.865330 0.875428 0.368279 Sr\n0.365330 0.624572 0.631721 Sr\n0.865330 0.624572 0.868279 Sr\n0.868279 0.865330 0.624572 Sr\n0.624572 0.868279 0.865330 Sr\n0.875428 0.131721 0.365330 Sr\n0.368279 0.634670 0.375428 Sr\n0.375428 0.368279 0.634670 Sr\n0.631721 0.134670 0.124572 Sr\n0.131721 0.365330 0.875428 Sr\n0.124572 0.631721 0.134670 Sr\n0.365330 0.875428 0.131721 Sr\n0.134670 0.124572 0.631721 Sr\n0.634670 0.375428 0.368279 Sr\n0.380139 0.384046 0.124743 Sr\n0.124743 0.380139 0.384046 Sr\n0.384046 0.124743 0.380139 Sr\n0.115954 0.875257 0.880139 Sr\n0.624743 0.119861 0.615954 Sr\n0.615954 0.624743 0.119861 Sr\n0.375257 0.619861 0.884046 Sr\n0.875257 0.880139 0.115954 Sr\n0.884046 0.375257 0.619861 Sr\n0.880139 0.115954 0.875257 Sr\n0.619861 0.884046 0.375257 Sr\n0.119861 0.615954 0.624743 Sr\n0.619861 0.615954 0.875257 Sr\n0.875257 0.619861 0.615954 Sr\n0.615954 0.875257 0.619861 Sr\n0.884046 0.124743 0.119861 Sr\n0.375257 0.880139 0.384046 Sr\n0.384046 0.375257 0.880139 Sr\n0.624743 0.380139 0.115954 Sr\n0.124743 0.119861 0.884046 Sr\n0.115954 0.624743 0.380139 Sr\n0.119861 0.884046 0.124743 Sr\n0.380139 0.115954 0.624743 Sr\n0.880139 0.384046 0.375257 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Al",
"Sr"
],
"chemical_system": "Al-O-Sr",
"density": 4.016682390597946,
"density_atomic": 0.06445415223259401,
"volume": 4095.934720346799,
"volume_molar": 9.343293723371085,
"formula_full": "Sr72 Al48 O144",
"formula_reduced": "Sr3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1896.49520365,
"energy_per_atom": -7.183693953219697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1797.56720365,
"band_gap": 4.2291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.119000Z",
"spacegroup": 205
},
{
"id": "mp-1198848",
"created_at": "2022-09-04T14:45:58.785363Z",
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"nsites": 392,
"nelements": 5,
"elements": [
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"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-Cr-H-P",
"density": 0.8671499766571843,
"density_atomic": 0.0897381869078308,
"volume": 4368.262982654412,
"volume_molar": 6.710789428123037,
"formula_full": "Cr8 B48 P16 H272 C48",
"formula_reduced": "CrB6P2(H17C3)2",
"formula_anonymous": "AB2C6D6E34",
"energy": -1898.2797831,
"energy_per_atom": -4.8425504670918365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1898.2797831,
"band_gap": 0.7523,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.005000Z",
"spacegroup": 61
},
{
"id": "mp-1198469",
"created_at": "2022-09-04T14:41:22.711126Z",
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"nsites": 328,
"nelements": 5,
"elements": [
"La",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-La-N-O",
"density": 1.3676063207175497,
"density_atomic": 0.08823301408206462,
"volume": 3717.4293932079727,
"volume_molar": 6.825269229042623,
"formula_full": "La4 H160 C52 N36 O76",
"formula_reduced": "LaH40C13N9O19",
"formula_anonymous": "AB9C13D19E40",
"energy": -1900.2101426,
"energy_per_atom": -5.793323605487805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1847.9981426,
"band_gap": 3.5408,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.548000Z",
"spacegroup": 14
},
{
"id": "mp-1204629",
"created_at": "2022-09-04T14:39:13.258715Z",
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H\n0.196146 0.822717 0.466149 H\n0.803854 0.322717 0.033851 H\n0.696146 0.822717 0.033851 H\n0.303854 0.322717 0.466149 H\n0.803854 0.177283 0.533851 H\n0.196146 0.677283 0.966149 H\n0.412787 0.431943 0.059994 C\n0.587213 0.931943 0.440006 C\n0.087213 0.568057 0.559994 C\n0.912787 0.068057 0.940006 C\n0.587213 0.568057 0.940006 C\n0.412787 0.068057 0.559994 C\n0.912787 0.431943 0.440006 C\n0.087213 0.931943 0.059994 C\n0.306263 0.341500 0.141000 C\n0.693737 0.841500 0.359000 C\n0.193737 0.658500 0.641000 C\n0.806263 0.158500 0.859000 C\n0.693737 0.658500 0.859000 C\n0.306263 0.158500 0.641000 C\n0.806263 0.341500 0.359000 C\n0.193737 0.841500 0.141000 C\n0.194943 0.461520 0.987077 C\n0.805057 0.961520 0.512923 C\n0.305057 0.538480 0.487077 C\n0.694943 0.038480 0.012923 C\n0.805057 0.538480 0.012923 C\n0.194943 0.038480 0.487077 C\n0.694943 0.461520 0.512923 C\n0.305057 0.961520 0.987077 C\n0.115352 0.497224 0.107822 C\n0.884648 0.997224 0.392178 C\n0.384648 0.502776 0.607822 C\n0.615352 0.002776 0.892178 C\n0.884648 0.502776 0.892178 C\n0.115352 0.002776 0.607822 C\n0.615352 0.497224 0.392178 C\n0.384648 0.997224 0.107822 C\n0.302743 0.591923 0.183160 C\n0.697257 0.091923 0.316840 C\n0.197257 0.408077 0.683160 C\n0.802743 0.908077 0.816840 C\n0.697257 0.408077 0.816840 C\n0.302743 0.908077 0.683160 C\n0.802743 0.591923 0.316840 C\n0.197257 0.091923 0.183160 C\n0.345913 0.479974 0.267472 C\n0.654087 0.979974 0.232528 C\n0.154087 0.520026 0.767472 C\n0.845913 0.020026 0.732528 C\n0.654087 0.520026 0.732528 C\n0.345913 0.020026 0.767472 C\n0.845913 0.479974 0.232528 C\n0.154087 0.979974 0.267472 C\n0.572190 0.355796 0.178390 C\n0.427810 0.855796 0.321610 C\n0.927810 0.644204 0.678390 C\n0.072190 0.144204 0.821610 C\n0.427810 0.644204 0.821610 C\n0.572190 0.144204 0.678390 C\n0.072190 0.355796 0.321610 C\n0.927810 0.855796 0.178390 C\n0.527589 0.215540 0.157120 C\n0.472411 0.715540 0.342880 C\n0.972411 0.784460 0.657120 C\n0.027589 0.284460 0.842880 C\n0.472411 0.784460 0.842880 C\n0.527589 0.284460 0.657120 C\n0.027589 0.215540 0.342880 C\n0.972411 0.715540 0.157120 C\n0.484329 0.242623 0.966739 C\n0.515671 0.742623 0.533261 C\n0.015671 0.757377 0.466739 C\n0.984329 0.257377 0.033261 C\n0.515671 0.757377 0.033261 C\n0.484329 0.257377 0.466739 C\n0.984329 0.242623 0.533261 C\n0.015671 0.742623 0.966739 C\n0.306135 0.241227 0.983252 C\n0.693865 0.741227 0.516748 C\n0.193865 0.758773 0.483252 C\n0.806135 0.258773 0.016748 C\n0.693865 0.758773 0.016748 C\n0.306135 0.258773 0.483252 C\n0.806135 0.241227 0.516748 C\n0.193865 0.741227 0.983252 C\n0.208662 0.482534 0.067919 N\n0.791338 0.982534 0.432081 N\n0.291338 0.517466 0.567919 N\n0.708662 0.017466 0.932081 N\n0.791338 0.517466 0.932081 N\n0.208662 0.017466 0.567919 N\n0.708662 0.482534 0.432081 N\n0.291338 0.982534 0.067919 N\n0.306332 0.504096 0.192860 N\n0.693668 0.004096 0.307140 N\n0.193668 0.495904 0.692860 N\n0.806332 0.995904 0.807140 N\n0.693668 0.495904 0.807140 N\n0.306332 0.995904 0.692860 N\n0.806332 0.504096 0.307140 N\n0.193668 0.004096 0.192860 N\n0.518791 0.298877 0.129335 N\n0.481209 0.798877 0.370665 N\n0.981209 0.701123 0.629335 N\n0.018791 0.201123 0.870665 N\n0.481209 0.701123 0.870665 N\n0.518791 0.201123 0.629335 N\n0.018791 0.298877 0.370665 N\n0.981209 0.798877 0.129335 N\n0.401524 0.257844 0.019056 N\n0.598476 0.757844 0.480944 N\n0.098476 0.742156 0.519056 N\n0.901524 0.242156 0.980944 N\n0.598476 0.742156 0.980944 N\n0.401524 0.242156 0.519056 N\n0.901524 0.257844 0.480944 N\n0.098476 0.757844 0.019056 N\n0.406498 0.076764 0.349201 Cl\n0.593502 0.576764 0.150799 Cl\n0.093502 0.923236 0.849201 Cl\n0.906498 0.423236 0.650799 Cl\n0.593502 0.923236 0.650799 Cl\n0.406498 0.423236 0.849201 Cl\n0.906498 0.076764 0.150799 Cl\n0.093502 0.576764 0.349201 Cl\n",
"nsites": 352,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-P",
"density": 1.0199856029172383,
"density_atomic": 0.08986567820648259,
"volume": 3916.9570299265597,
"volume_molar": 6.701268916218544,
"formula_full": "P16 H216 C80 N32 Cl8",
"formula_reduced": "P2H27C10N4Cl",
"formula_anonymous": "AB2C4D10E27",
"energy": -1904.77709054,
"energy_per_atom": -5.411298552670455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1888.31309054,
"band_gap": 3.7096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.703000Z",
"spacegroup": 61
}
]
}