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{
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"elements": [
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"volume": 5173.574015354648,
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"energy": -981.52890859,
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"updated_at": "2021-11-28T01:36:07.828000Z",
"spacegroup": 230
},
{
"id": "mp-571432",
"created_at": "2022-09-04T14:44:19.791963Z",
"structure_string": "La40 C16 I72\n1.0\n8.107684 0.000000 0.000000\n0.000000 17.334855 0.000000\n0.000000 0.000000 36.825462\nLa C I\n40 16 72\ndirect\n0.984284 0.803514 0.604314 La\n0.874342 0.568009 0.361824 La\n0.515716 0.196486 0.104314 La\n0.984284 0.696486 0.104314 La\n0.874342 0.931991 0.861824 La\n0.125658 0.068009 0.138176 La\n0.595022 0.672215 0.291735 La\n0.895901 0.805716 0.349026 La\n0.104099 0.194284 0.650974 La\n0.897833 0.800856 0.944457 La\n0.104099 0.305716 0.150974 La\n0.125658 0.431991 0.638176 La\n0.102167 0.199144 0.055543 La\n0.602167 0.199144 0.444457 La\n0.595022 0.827785 0.791735 La\n0.374342 0.568009 0.138176 La\n0.397833 0.800856 0.555543 La\n0.404978 0.327785 0.708265 La\n0.395901 0.805716 0.150974 La\n0.904978 0.327785 0.791735 La\n0.625658 0.431991 0.861824 La\n0.895901 0.694284 0.849026 La\n0.395901 0.694284 0.650974 La\n0.602167 0.300856 0.944457 La\n0.015716 0.196486 0.395686 La\n0.484284 0.803514 0.895686 La\n0.897833 0.699144 0.444457 La\n0.015716 0.303514 0.895686 La\n0.095022 0.827785 0.708265 La\n0.625658 0.068009 0.361824 La\n0.404978 0.172215 0.208265 La\n0.397833 0.699144 0.055543 La\n0.374342 0.931991 0.638176 La\n0.102167 0.300856 0.555543 La\n0.095022 0.672215 0.208265 La\n0.604099 0.194284 0.849026 La\n0.904978 0.172215 0.291735 La\n0.515716 0.303514 0.604314 La\n0.604099 0.305716 0.349026 La\n0.484284 0.696486 0.395686 La\n0.788778 0.801641 0.885415 C\n0.214608 0.688238 0.150637 C\n0.288778 0.801641 0.614585 C\n0.288778 0.698359 0.114585 C\n0.211222 0.301641 0.614585 C\n0.211222 0.198359 0.114585 C\n0.285392 0.188238 0.150637 C\n0.214608 0.811762 0.650637 C\n0.785392 0.311762 0.849363 C\n0.714608 0.811762 0.849363 C\n0.714608 0.688238 0.349363 C\n0.788778 0.698359 0.385415 C\n0.785392 0.188238 0.349363 C\n0.711222 0.198359 0.385415 C\n0.711222 0.301641 0.885415 C\n0.285392 0.311762 0.650637 C\n0.355762 0.330021 0.419146 I\n0.325361 0.427744 0.925118 I\n0.335491 0.047109 0.056911 I\n0.144238 0.830021 0.419146 I\n0.027170 0.877632 0.144916 I\n0.919096 0.297121 0.469893 I\n0.614291 0.446411 0.770515 I\n0.080904 0.797121 0.030107 I\n0.789886 0.183593 0.171917 I\n0.855762 0.330021 0.080854 I\n0.710114 0.683593 0.171917 I\n0.580904 0.702879 0.969893 I\n0.289886 0.316407 0.828083 I\n0.355404 0.800649 0.238796 I\n0.174639 0.927744 0.925118 I\n0.664509 0.952891 0.943089 I\n0.164509 0.952891 0.556911 I\n0.614291 0.053589 0.270515 I\n0.385709 0.946411 0.729485 I\n0.114291 0.446411 0.729485 I\n0.644238 0.669979 0.580854 I\n0.335491 0.452891 0.556911 I\n0.885709 0.946411 0.770515 I\n0.825361 0.072256 0.074882 I\n0.210114 0.816407 0.828083 I\n0.527170 0.622368 0.855084 I\n0.355762 0.169979 0.919146 I\n0.490176 0.997842 0.161661 I\n0.644596 0.300649 0.261204 I\n0.210114 0.683593 0.328083 I\n0.835491 0.047109 0.443089 I\n0.289886 0.183593 0.328083 I\n0.644596 0.199351 0.761204 I\n0.855762 0.169979 0.580854 I\n0.144238 0.669979 0.919146 I\n0.174639 0.572256 0.425118 I\n0.919096 0.202879 0.969893 I\n0.835491 0.452891 0.943089 I\n0.355404 0.699351 0.738796 I\n0.419096 0.297121 0.030107 I\n0.490176 0.502158 0.661661 I\n0.027170 0.622368 0.644916 I\n0.164509 0.547109 0.056911 I\n0.990176 0.997842 0.338339 I\n0.472830 0.377632 0.144916 I\n0.009824 0.002158 0.661661 I\n0.825361 0.427744 0.574882 I\n0.855404 0.699351 0.761204 I\n0.509824 0.497842 0.338339 I\n0.710114 0.816407 0.671917 I\n0.527170 0.877632 0.355084 I\n0.674639 0.927744 0.574882 I\n0.580904 0.797121 0.469893 I\n0.419096 0.202879 0.530107 I\n0.509824 0.002158 0.838339 I\n0.472830 0.122368 0.644916 I\n0.855404 0.800649 0.261204 I\n0.325361 0.072256 0.425118 I\n0.972830 0.122368 0.855084 I\n0.990176 0.502158 0.838339 I\n0.080904 0.702879 0.530107 I\n0.972830 0.377632 0.355084 I\n0.789886 0.316407 0.671917 I\n0.009824 0.497842 0.161661 I\n0.144596 0.199351 0.738796 I\n0.385709 0.553589 0.229485 I\n0.644238 0.830021 0.080854 I\n0.885709 0.553589 0.270515 I\n0.144596 0.300649 0.238796 I\n0.114291 0.053589 0.229485 I\n0.674639 0.572256 0.074882 I\n0.664509 0.547109 0.443089 I\n",
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"formula_full": "La40 C16 I72",
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},
{
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"nsites": 188,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"S"
],
"chemical_system": "Ba-Fe-S",
"density": 4.162661882660914,
"density_atomic": 0.03622512856357851,
"volume": 5189.767640714988,
"volume_molar": 16.624208108552534,
"formula_full": "Ba60 Fe28 S100",
"formula_reduced": "Ba15Fe7S25",
"formula_anonymous": "A7B15C25",
"energy": -1090.13188289,
"energy_per_atom": -5.7985738451595745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1039.83188289,
"band_gap": 0.0364999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 126.4584937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.672000Z",
"spacegroup": 62
},
{
"id": "mp-1201857",
"created_at": "2022-09-04T14:41:54.578635Z",
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