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{
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{
"id": "mp-16751",
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"structure_string": "Er2 Cu2 Pb2\n1.0\n2.298167 -3.980543 0.000000\n2.298167 3.980543 0.000000\n0.000000 0.000000 7.320363\nEr Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.003309 Er\n0.000000 0.000000 0.503309 Er\n0.666667 0.333333 0.334022 Cu\n0.333333 0.666667 0.834022 Cu\n0.333333 0.666667 0.234669 Pb\n0.666667 0.333333 0.734669 Pb\n",
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{
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{
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{
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"structure_string": "Co4 P4 O16\n1.0\n4.759014 0.000000 0.000000\n0.000000 6.622827 0.000000\n0.000000 0.000000 8.644809\nCo P O\n4 4 16\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.463261 0.250000 0.176166 P\n0.963261 0.750000 0.323834 P\n0.036739 0.250000 0.676166 P\n0.536739 0.750000 0.823834 P\n0.768464 0.250000 0.114482 O\n0.311010 0.441995 0.119536 O\n0.311010 0.058005 0.119536 O\n0.936688 0.750000 0.143738 O\n0.436688 0.250000 0.356262 O\n0.811010 0.558005 0.380464 O\n0.811010 0.941995 0.380464 O\n0.268464 0.750000 0.385518 O\n0.731536 0.250000 0.614482 O\n0.188990 0.058005 0.619536 O\n0.188990 0.441995 0.619536 O\n0.563312 0.750000 0.643738 O\n0.063312 0.250000 0.856262 O\n0.688990 0.941995 0.880464 O\n0.688990 0.558005 0.880464 O\n0.231536 0.750000 0.885518 O\n",
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{
"id": "mp-765095",
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"structure_string": "Li4 Nb2 Cr3 Co3 O16\n1.0\n5.936496 -0.002811 0.000655\n2.965823 5.142586 0.000649\n0.000112 0.000076 9.660646\nLi Nb Cr Co O\n4 2 3 3 16\ndirect\n0.668978 0.669010 0.903264 Li\n0.994440 0.994460 0.992522 Li\n0.994645 0.994674 0.492098 Li\n0.335954 0.335971 0.396324 Li\n0.667807 0.667829 0.492434 Nb\n0.332770 0.332798 0.997541 Nb\n0.171192 0.171217 0.713225 Cr\n0.340109 0.830348 0.216064 Cr\n0.830334 0.340102 0.216080 Cr\n0.171045 0.657826 0.719282 Co\n0.657802 0.171066 0.719281 Co\n0.828791 0.828814 0.215122 Co\n0.519526 0.519541 0.340421 O\n0.670480 0.670505 0.110505 O\n0.994930 0.994957 0.306625 O\n0.995673 0.995703 0.802821 O\n0.163305 0.163318 0.092971 O\n0.831626 0.831636 0.591634 O\n0.342057 0.342072 0.610640 O\n0.481361 0.481386 0.848888 O\n0.333405 0.843847 0.589956 O\n0.843825 0.333426 0.589953 O\n0.526736 0.961930 0.336036 O\n0.961908 0.526759 0.336035 O\n0.038259 0.475938 0.842657 O\n0.475908 0.038289 0.842655 O\n0.160104 0.666751 0.096404 O\n0.666728 0.160126 0.096402 O\n",
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{
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{
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{
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"id": "mp-706528",
"created_at": "2022-09-04T14:40:42.746893Z",
"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n7.505723 0.000000 0.000000\n-0.335624 8.934771 0.000000\n-1.412620 -3.734213 8.803597\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.775371 0.908183 0.885401 Cu\n0.224629 0.091817 0.114599 Cu\n0.750717 0.362816 0.966205 H\n0.249283 0.637184 0.033795 H\n0.717547 0.529920 0.679704 H\n0.282453 0.470080 0.320296 H\n0.938969 0.493495 0.728718 H\n0.061031 0.506505 0.271282 H\n0.799309 0.495087 0.366678 H\n0.200691 0.504913 0.633322 H\n0.434251 0.917799 0.253092 H\n0.565749 0.082201 0.746908 H\n0.857086 0.092948 0.383948 H\n0.142914 0.907052 0.616052 H\n0.626047 0.754786 0.468540 H\n0.373953 0.245214 0.531460 H\n0.773367 0.405077 0.335391 H\n0.226633 0.594923 0.664609 H\n0.699310 0.402804 0.121060 H\n0.300690 0.597196 0.878940 H\n0.742152 0.794355 0.154653 C\n0.257848 0.205645 0.845347 C\n0.652989 0.039136 0.087920 S\n0.347011 0.960864 0.912080 S\n0.893538 0.726083 0.815686 N\n0.106462 0.273917 0.184314 N\n0.846402 0.579745 0.738957 N\n0.153598 0.420255 0.261043 N\n0.665669 0.931588 0.199269 N\n0.334331 0.068412 0.800731 N\n0.817009 0.675140 0.129605 N\n0.182991 0.324860 0.870395 N\n0.024853 0.800232 0.504947 Cl\n0.975147 0.199768 0.495053 Cl\n0.738810 0.068504 0.728929 Cl\n0.261190 0.931496 0.271071 Cl\n0.486522 0.708699 0.511544 Cl\n0.513478 0.291301 0.488456 Cl\n0.671589 0.320805 0.017990 O\n0.328411 0.679195 0.982010 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O-S",
"density": 1.6598939493388,
"density_atomic": 0.06775227443344208,
"volume": 590.3860842235617,
"volume_molar": 8.88847025484876,
"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
"formula_reduced": "CuH9CSN4Cl3O",
"formula_anonymous": "ABCDE3F4G9",
"energy": -194.91918835,
"energy_per_atom": -4.87297970875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.97318835,
"band_gap": 1.4119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.152000Z",
"spacegroup": 2
},
{
"id": "mp-27125",
"created_at": "2022-09-04T14:40:40.980326Z",
"structure_string": "Na6 Mn1 Cl8\n1.0\n0.000000 5.663793 5.663793\n5.663793 0.000000 5.663793\n5.663793 5.663793 0.000000\nNa Mn Cl\n6 1 8\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cl\n0.773169 0.226831 0.226831 Cl\n0.750000 0.750000 0.750000 Cl\n0.226831 0.773169 0.226831 Cl\n0.226831 0.773169 0.773169 Cl\n0.226831 0.226831 0.773169 Cl\n0.773169 0.773169 0.226831 Cl\n0.773169 0.226831 0.773169 Cl\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Na",
"Mn",
"Cl"
],
"chemical_system": "Cl-Mn-Na",
"density": 2.1775116726141377,
"density_atomic": 0.041279948441761236,
"volume": 363.3725468713307,
"volume_molar": 14.588537503859007,
"formula_full": "Na6 Mn1 Cl8",
"formula_reduced": "Na6MnCl8",
"formula_anonymous": "AB6C8",
"energy": -61.82098840999999,
"energy_per_atom": -4.121399227333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.90898841,
"band_gap": 2.5584,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0005648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.370000Z",
"spacegroup": 225
}
]
}