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{
"id": "mp-1224210",
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{
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{
"id": "mp-1096173",
"created_at": "2022-09-04T14:48:31.666173Z",
"structure_string": "Mn1 In1 Pt2\n1.0\n-4.906643 5.619476 7.948405\n4.906643 -5.619476 7.948405\n4.906643 5.619476 -7.948405\nMn In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 In\n0.000000 0.241534 0.241534 Pt\n0.000000 0.758466 0.758466 Pt\n",
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{
"id": "mp-1246686",
"created_at": "2022-09-04T14:48:05.419384Z",
"structure_string": "Li24 Au8 N16\n1.0\n8.887983 0.000000 0.000000\n5.925322 8.379671 0.000000\n-5.925322 4.189836 7.257008\nLi Au N\n24 8 16\ndirect\n0.295694 0.944721 0.055913 Li\n0.704306 0.740415 0.444087 Li\n0.704306 0.555279 0.760219 Li\n0.295694 0.759585 0.739781 Li\n0.183868 0.760219 0.184502 Li\n0.816132 0.739781 0.000634 Li\n0.183868 0.055913 0.499366 Li\n0.816132 0.444087 0.315498 Li\n0.814864 0.000634 0.759585 Li\n0.814864 0.184502 0.555279 Li\n0.185136 0.315498 0.740415 Li\n0.185136 0.499366 0.944721 Li\n0.704306 0.055279 0.944087 Li\n0.295694 0.259585 0.555913 Li\n0.295694 0.444721 0.239781 Li\n0.704306 0.240415 0.260219 Li\n0.816132 0.239781 0.815498 Li\n0.183868 0.260219 0.999366 Li\n0.816132 0.944087 0.500634 Li\n0.183868 0.555913 0.684502 Li\n0.185136 0.999366 0.240415 Li\n0.185136 0.815498 0.444721 Li\n0.814864 0.684502 0.259585 Li\n0.814864 0.500634 0.055279 Li\n0.320308 0.000000 0.820308 Au\n0.679692 0.820308 0.679692 Au\n0.679692 0.500000 0.500000 Au\n0.320308 0.679692 0.000000 Au\n0.679692 0.000000 0.179692 Au\n0.320308 0.179692 0.320308 Au\n0.320308 0.500000 0.500000 Au\n0.679692 0.320308 0.000000 Au\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.006224 0.750000 N\n0.500000 0.493776 0.250000 N\n0.000000 0.250000 0.756224 N\n0.000000 0.750000 0.743776 N\n0.487553 0.756224 0.493776 N\n0.512447 0.743776 0.006224 N\n0.500000 0.993776 0.250000 N\n0.500000 0.506224 0.750000 N\n0.000000 0.750000 0.243776 N\n0.000000 0.250000 0.256224 N\n0.512447 0.243776 0.506224 N\n0.487553 0.256224 0.993776 N\n",
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{
"id": "mp-504708",
"created_at": "2022-09-04T14:42:25.861160Z",
"structure_string": "Cs2 Co2 Cl6\n1.0\n3.670471 -6.357442 0.000000\n3.670471 6.357442 0.000000\n0.000000 0.000000 5.950031\nCs Co Cl\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.848321 0.696641 0.750000 Cl\n0.848321 0.151679 0.750000 Cl\n0.151679 0.848321 0.250000 Cl\n0.696641 0.848321 0.250000 Cl\n0.303359 0.151679 0.750000 Cl\n0.151679 0.303359 0.250000 Cl\n",
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{
"id": "mp-5125",
"created_at": "2022-09-04T14:46:10.734756Z",
"structure_string": "Na12 Fe4 Se12\n1.0\n7.232129 0.000000 0.000000\n0.000000 7.481285 0.000000\n0.000000 7.168212 13.022571\nNa Fe Se\n12 4 12\ndirect\n0.017165 0.124552 0.592995 Na\n0.517165 0.875448 0.907005 Na\n0.482835 0.124552 0.092995 Na\n0.982835 0.875448 0.407005 Na\n0.000112 0.495955 0.276423 Na\n0.500112 0.504045 0.223577 Na\n0.999888 0.504045 0.723577 Na\n0.516700 0.048689 0.613775 Na\n0.983300 0.048689 0.113775 Na\n0.483300 0.951311 0.386225 Na\n0.016700 0.951311 0.886225 Na\n0.499888 0.495955 0.776423 Na\n0.620145 0.500400 0.425885 Fe\n0.379855 0.499600 0.574115 Fe\n0.120145 0.499600 0.074115 Fe\n0.879855 0.500400 0.925885 Fe\n0.216468 0.200762 0.225468 Se\n0.288656 0.487733 0.423606 Se\n0.211344 0.487733 0.923606 Se\n0.711344 0.512267 0.576394 Se\n0.788656 0.512267 0.076394 Se\n0.716468 0.799238 0.274532 Se\n0.783532 0.799238 0.774532 Se\n0.283532 0.200762 0.725468 Se\n0.742322 0.204274 0.426975 Se\n0.242322 0.795726 0.073025 Se\n0.257678 0.795726 0.573025 Se\n0.757678 0.204274 0.926975 Se\n",
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{
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"structure_string": "Li4 Cu4 S4\n1.0\n4.929055 0.000000 0.000000\n0.000000 5.150337 0.000000\n0.000000 0.000000 8.322929\nLi Cu S\n4 4 4\ndirect\n0.250000 0.013997 0.638536 Li\n0.750000 0.513997 0.861464 Li\n0.250000 0.486003 0.138536 Li\n0.750000 0.986003 0.361464 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.217868 0.627616 S\n0.250000 0.717868 0.872384 S\n0.750000 0.282132 0.127616 S\n0.250000 0.782132 0.372384 S\n",
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{
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{
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{
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"structure_string": "Tl2 Sb2 S4\n1.0\n-6.350929 0.000000 0.000000\n-0.135004 -6.475685 0.000000\n2.490647 2.808300 5.943902\nTl Sb S\n2 2 4\ndirect\n0.129356 0.385981 0.743675 Tl\n0.870644 0.614019 0.256325 Tl\n0.590698 0.914226 0.751098 Sb\n0.409302 0.085774 0.248902 Sb\n0.217697 0.908081 0.790314 S\n0.782303 0.091919 0.209686 S\n0.628858 0.278875 0.730030 S\n0.371142 0.721125 0.269970 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 5.302166004048092,
"density_atomic": 0.03272618446642269,
"volume": 244.45257308281873,
"volume_molar": 18.40159755311152,
"formula_full": "Tl2 Sb2 S4",
"formula_reduced": "TlSbS2",
"formula_anonymous": "ABC2",
"energy": -34.13097087,
"energy_per_atom": -4.26637135875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.11897087,
"band_gap": 1.2674000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.267000Z",
"spacegroup": 2
},
{
"id": "mp-1229324",
"created_at": "2022-09-04T14:47:00.868337Z",
"structure_string": "Ba16 Zn9 Ge80 Pd3\n1.0\n10.931702 -0.000000 -0.000005\n-0.000000 10.922083 0.001763\n-0.000009 0.003525 21.804413\nBa Zn Ge Pd\n16 9 80 3\ndirect\n0.500000 0.498886 0.250439 Ba\n0.500000 0.500083 0.750466 Ba\n0.000000 0.000397 0.000558 Ba\n1.000000 0.000478 0.498393 Ba\n0.000000 0.496079 0.372171 Ba\n0.000000 0.499904 0.875533 Ba\n0.500000 0.245356 0.999568 Ba\n0.500000 0.245373 0.496437 Ba\n0.749845 0.003512 0.251931 Ba\n0.745478 0.000064 0.751929 Ba\n1.000000 0.496485 0.127904 Ba\n0.000000 0.499746 0.624381 Ba\n0.500000 0.754688 0.998953 Ba\n0.500000 0.754499 0.497205 Ba\n0.250156 0.003511 0.251931 Ba\n0.254522 0.000064 0.751929 Ba\n0.000000 0.249517 0.749637 Zn\n0.749746 0.500268 0.000329 Zn\n0.749830 0.500203 0.500345 Zn\n0.500000 0.999580 0.125118 Zn\n0.500000 0.999949 0.625095 Zn\n1.000000 0.750292 0.249722 Zn\n0.000000 0.750678 0.749617 Zn\n0.250254 0.500268 0.000329 Zn\n0.250170 0.500203 0.500345 Zn\n0.683569 0.317624 0.341735 Ge\n0.683832 0.316354 0.841305 Ge\n0.317140 0.683746 0.157992 Ge\n0.316909 0.684064 0.658018 Ge\n0.682861 0.683747 0.157993 Ge\n0.683091 0.684064 0.658018 Ge\n0.316431 0.317624 0.341735 Ge\n0.316168 0.316354 0.841305 Ge\n0.316429 0.683470 0.341374 Ge\n0.316111 0.683712 0.841305 Ge\n0.682887 0.317063 0.157721 Ge\n0.683130 0.315903 0.658088 Ge\n0.317113 0.317063 0.157721 Ge\n0.316870 0.315903 0.658088 Ge\n0.683571 0.683470 0.341374 Ge\n0.683889 0.683712 0.841305 Ge\n0.183763 0.183557 0.408858 Ge\n0.183342 0.183695 0.908513 Ge\n0.816579 0.816429 0.091903 Ge\n0.816130 0.817108 0.592093 Ge\n0.183421 0.816429 0.091903 Ge\n0.183870 0.817108 0.592093 Ge\n0.816237 0.183556 0.408858 Ge\n0.816658 0.183695 0.908513 Ge\n0.816117 0.182470 0.091786 Ge\n0.816167 0.182967 0.592161 Ge\n0.183186 0.815659 0.408660 Ge\n0.183454 0.816325 0.908523 Ge\n0.816814 0.815660 0.408660 Ge\n0.816546 0.816325 0.908523 Ge\n0.183883 0.182470 0.091786 Ge\n0.183833 0.182967 0.592161 Ge\n0.815917 0.378165 0.249870 Ge\n0.811255 0.381927 0.749899 Ge\n0.618591 0.500284 0.405514 Ge\n0.618594 0.499968 0.905085 Ge\n0.500000 0.184725 0.311439 Ge\n0.500000 0.184521 0.810984 Ge\n0.190017 0.616208 0.249859 Ge\n0.188795 0.618070 0.749866 Ge\n0.382851 0.500262 0.094428 Ge\n0.382688 0.499889 0.594936 Ge\n0.500000 0.809206 0.191776 Ge\n0.500000 0.809071 0.691738 Ge\n0.809984 0.616208 0.249859 Ge\n0.811204 0.618070 0.749866 Ge\n0.617149 0.500262 0.094428 Ge\n0.617312 0.499889 0.594936 Ge\n0.184084 0.378165 0.249870 Ge\n0.188745 0.381927 0.749899 Ge\n0.381409 0.500285 0.405514 Ge\n0.381407 0.499968 0.905085 Ge\n0.500000 0.815666 0.310803 Ge\n0.500000 0.815666 0.811006 Ge\n0.500000 0.190937 0.191160 Ge\n0.500000 0.190882 0.691696 Ge\n0.315818 0.999895 0.439169 Ge\n0.315542 0.999961 0.938684 Ge\n0.118312 0.311094 0.000032 Ge\n0.118221 0.311142 0.500231 Ge\n1.000000 0.122494 0.342425 Ge\n0.000000 0.118835 0.844791 Ge\n0.690559 0.999718 0.058047 Ge\n0.690575 0.000036 0.558683 Ge\n0.882335 0.688746 0.999842 Ge\n0.882376 0.688716 0.500476 Ge\n1.000000 0.884359 0.154522 Ge\n0.000000 0.882628 0.655132 Ge\n0.309441 0.999718 0.058047 Ge\n0.309425 0.000036 0.558683 Ge\n0.117665 0.688746 0.999842 Ge\n0.117624 0.688716 0.500476 Ge\n0.684182 0.999895 0.439168 Ge\n0.684459 0.999961 0.938684 Ge\n0.881688 0.311094 0.000032 Ge\n0.881778 0.311142 0.500231 Ge\n1.000000 0.121129 0.157665 Ge\n0.000000 0.117484 0.655255 Ge\n1.000000 0.882901 0.345495 Ge\n0.000000 0.881306 0.844767 Ge\n0.500000 0.999500 0.375161 Pd\n0.500000 0.000068 0.874929 Pd\n0.000000 0.250085 0.249683 Pd\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Ge",
"Pd"
],
"chemical_system": "Ba-Ge-Pd-Zn",
"density": 5.687215445027915,
"density_atomic": 0.041484523932073206,
"volume": 2603.380484173792,
"volume_molar": 14.516596044010674,
"formula_full": "Ba16 Zn9 Ge80 Pd3",
"formula_reduced": "Ba16Zn9Ge80Pd3",
"formula_anonymous": "A3B9C16D80",
"energy": -460.7643815800001,
"energy_per_atom": -4.266336866481482,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -460.7643815800001,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0058545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.855000Z",
"spacegroup": 6
}
]
}