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{
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{
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{
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"structure_string": "Ca4 B8 H56 N8\n1.0\n6.391619 0.000000 0.000000\n0.000000 8.215708 0.000000\n0.000000 0.000000 12.210283\nCa B H N\n4 8 56 8\ndirect\n0.000000 0.243142 0.250000 Ca\n0.500000 0.256858 0.750000 Ca\n0.000000 0.756858 0.750000 Ca\n0.500000 0.743142 0.250000 Ca\n0.766261 0.521334 0.153417 B\n0.733739 0.978666 0.653417 B\n0.266261 0.978666 0.846583 B\n0.233739 0.521334 0.346583 B\n0.233739 0.478666 0.846583 B\n0.266261 0.021334 0.346583 B\n0.733739 0.021334 0.153417 B\n0.766261 0.478666 0.653417 B\n0.818580 0.335268 0.661392 H\n0.681420 0.164732 0.161392 H\n0.318580 0.164732 0.338608 H\n0.181420 0.335268 0.838608 H\n0.181420 0.664732 0.338608 H\n0.318580 0.835268 0.838608 H\n0.681420 0.835268 0.661392 H\n0.818580 0.664732 0.161392 H\n0.606206 0.489166 0.598586 H\n0.893794 0.010834 0.098586 H\n0.106206 0.010834 0.401414 H\n0.393794 0.489166 0.901414 H\n0.393794 0.510834 0.401414 H\n0.106206 0.989166 0.901414 H\n0.893794 0.989166 0.598586 H\n0.606206 0.510834 0.098586 H\n0.281814 0.352357 0.052044 H\n0.218186 0.147643 0.552044 H\n0.781814 0.147643 0.947956 H\n0.718186 0.352357 0.447956 H\n0.718186 0.647643 0.947956 H\n0.781814 0.852357 0.447956 H\n0.218186 0.852357 0.052044 H\n0.281814 0.647643 0.552044 H\n0.781938 0.833808 0.976035 H\n0.718062 0.666192 0.476035 H\n0.281938 0.666192 0.023965 H\n0.218062 0.833808 0.523965 H\n0.218062 0.166192 0.023965 H\n0.281938 0.333808 0.523965 H\n0.718062 0.333808 0.976035 H\n0.781938 0.166192 0.476035 H\n0.898682 0.297533 0.884955 H\n0.601318 0.202467 0.384955 H\n0.398682 0.202467 0.115045 H\n0.101318 0.297533 0.615045 H\n0.101318 0.702467 0.115045 H\n0.398682 0.797533 0.615045 H\n0.601318 0.797533 0.884955 H\n0.898682 0.702467 0.384955 H\n0.729710 0.531819 0.745380 H\n0.770290 0.968181 0.245380 H\n0.229710 0.968181 0.254620 H\n0.270290 0.531819 0.754620 H\n0.270290 0.468181 0.254620 H\n0.229710 0.031819 0.754620 H\n0.770290 0.031819 0.745380 H\n0.729710 0.468181 0.245380 H\n0.908947 0.552123 0.608897 H\n0.591053 0.947877 0.108897 H\n0.408947 0.947877 0.391103 H\n0.091053 0.552123 0.891103 H\n0.091053 0.447877 0.391103 H\n0.408947 0.052123 0.891103 H\n0.591053 0.052123 0.608897 H\n0.908947 0.447877 0.108897 H\n0.254809 0.241734 0.087950 N\n0.245191 0.258266 0.587950 N\n0.754809 0.258266 0.912050 N\n0.745191 0.241734 0.412050 N\n0.745191 0.758266 0.912050 N\n0.754809 0.741734 0.412050 N\n0.245191 0.741734 0.087950 N\n0.254809 0.758266 0.587950 N\n",
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{
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"structure_string": "Te2 S8 N8 Cl8\n1.0\n6.195086 6.851230 0.000000\n-6.195086 6.851230 0.000000\n0.000000 1.490895 7.450654\nTe S N Cl\n2 8 8 8\ndirect\n0.306345 0.050843 0.411469 Te\n0.050843 0.306345 0.911469 Te\n0.497676 0.030802 0.991781 S\n0.744069 0.827838 0.117285 S\n0.298352 0.819671 0.099055 S\n0.819671 0.298352 0.599055 S\n0.827838 0.744069 0.617285 S\n0.599479 0.530103 0.730489 S\n0.530103 0.599479 0.230489 S\n0.030802 0.497676 0.491781 S\n0.953962 0.658217 0.505171 N\n0.375362 0.958540 0.156309 N\n0.702526 0.655938 0.742366 N\n0.655938 0.702526 0.242366 N\n0.388079 0.666587 0.150162 N\n0.666587 0.388079 0.650162 N\n0.958540 0.375362 0.656309 N\n0.658217 0.953962 0.005171 N\n0.040584 0.054082 0.826469 Cl\n0.791787 0.305204 0.054960 Cl\n0.325644 0.288392 0.198265 Cl\n0.047383 0.573319 0.939070 Cl\n0.305204 0.791787 0.554960 Cl\n0.573319 0.047383 0.439070 Cl\n0.288392 0.325644 0.698265 Cl\n0.054082 0.040584 0.326469 Cl\n",
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{
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"structure_string": "Yb2 Cu6 Se6\n1.0\n7.059933 -3.469455 0.000000\n7.059933 3.469455 0.000000\n5.354942 0.000000 5.762322\nYb Cu Se\n2 6 6\ndirect\n0.666439 0.666439 0.666439 Yb\n0.333561 0.333561 0.333561 Yb\n0.874380 0.535153 0.218008 Cu\n0.535153 0.218008 0.874380 Cu\n0.218008 0.874380 0.535153 Cu\n0.781992 0.125620 0.464847 Cu\n0.464847 0.781992 0.125620 Cu\n0.125620 0.464847 0.781992 Cu\n0.084573 0.758218 0.413440 Se\n0.413440 0.084573 0.758218 Se\n0.758218 0.413440 0.084573 Se\n0.241782 0.586560 0.915427 Se\n0.586560 0.915427 0.241782 Se\n0.915427 0.241782 0.586560 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cu-Se-Yb",
"density": 7.065529149533828,
"density_atomic": 0.04959508951334596,
"volume": 282.28601132442,
"volume_molar": 12.142614962675793,
"formula_full": "Yb2 Cu6 Se6",
"formula_reduced": "Yb(CuSe)3",
"formula_anonymous": "AB3C3",
"energy": -60.86741933,
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"energy_uncorrected": -58.03541933,
"band_gap": 0.0,
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"total_magnetization": 0.0003765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.276000Z",
"spacegroup": 148
},
{
"id": "mp-1204670",
"created_at": "2022-09-04T14:42:25.885351Z",
"structure_string": "H16 C4 S4 I4 N8\n1.0\n0.000000 5.770686 0.000000\n3.330639 0.000000 -11.377947\n-11.513417 -2.885343 0.000000\nH C S I N\n16 4 4 4 8\ndirect\n0.037527 0.182451 0.365235 H\n0.672291 0.317549 0.634765 H\n0.962473 0.817549 0.634765 H\n0.327709 0.682451 0.365235 H\n0.961079 0.204079 0.219601 H\n0.741478 0.295921 0.780399 H\n0.038921 0.795921 0.780399 H\n0.258522 0.704079 0.219601 H\n0.569487 0.161243 0.103033 H\n0.466454 0.338757 0.896967 H\n0.430513 0.838757 0.896967 H\n0.533546 0.661243 0.103033 H\n0.383648 0.064782 0.137100 H\n0.246548 0.435218 0.862900 H\n0.616352 0.935218 0.862900 H\n0.753452 0.564782 0.137100 H\n0.702793 0.116621 0.261635 C\n0.441158 0.383379 0.738365 C\n0.297207 0.883379 0.738365 C\n0.558842 0.616621 0.261635 C\n0.611006 0.052612 0.359057 S\n0.251949 0.447388 0.640943 S\n0.388994 0.947388 0.640943 S\n0.748051 0.552612 0.359057 S\n0.000000 0.000000 0.500000 I\n0.500000 0.500000 0.500000 I\n0.928871 0.250000 0.000000 I\n0.071129 0.750000 0.000000 I\n0.918117 0.170969 0.283808 N\n0.634309 0.329031 0.716192 N\n0.081883 0.829031 0.716192 N\n0.365691 0.670969 0.283808 N\n0.540905 0.112904 0.158441 N\n0.382464 0.387096 0.841559 N\n0.459095 0.887096 0.841559 N\n0.617536 0.612904 0.158441 N\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"C",
"S",
"I",
"N"
],
"chemical_system": "C-H-I-N-S",
"density": 1.7838721661350057,
"density_atomic": 0.04762192164603899,
"volume": 755.9543747011801,
"volume_molar": 12.645732368300804,
"formula_full": "H16 C4 S4 I4 N8",
"formula_reduced": "H4CSIN2",
"formula_anonymous": "ABCD2E4",
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"formation_energy": null,
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"energy_uncorrected": -188.08145148,
"band_gap": 2.2301,
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"total_magnetization": 0.0081044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.397000Z",
"spacegroup": 15
}
]
}