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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:58.630246Z",
"structure_string": "Co2 H30 N12 Cl4 O4\n1.0\n6.881588 0.000000 0.000000\n1.252295 6.779413 0.000000\n0.680271 0.600191 10.935409\nCo H N Cl O\n2 30 12 4 4\ndirect\n0.711508 0.288766 0.750216 Co\n0.288492 0.711234 0.249784 Co\n0.448468 0.125809 0.669367 H\n0.873588 0.552843 0.830639 H\n0.551532 0.874191 0.330633 H\n0.126412 0.447157 0.169361 H\n0.547201 0.285756 0.963749 H\n0.714819 0.452288 0.536339 H\n0.452799 0.714244 0.036251 H\n0.285181 0.547712 0.463661 H\n0.763326 0.136852 0.965476 H\n0.864439 0.236377 0.535545 H\n0.236674 0.863148 0.034524 H\n0.135561 0.763623 0.464455 H\n0.423474 0.119993 0.821271 H\n0.878972 0.577543 0.678924 H\n0.576526 0.880007 0.178729 H\n0.121028 0.422457 0.321076 H\n0.753192 0.379018 0.965864 H\n0.621518 0.246936 0.534094 H\n0.246808 0.620982 0.034136 H\n0.378482 0.753064 0.465906 H\n0.594307 0.956950 0.751077 H\n0.042867 0.408029 0.749602 H\n0.405693 0.043050 0.248923 H\n0.957133 0.591971 0.250398 H\n0.070793 0.104934 0.737877 H\n0.929207 0.895066 0.262123 H\n0.928332 0.970630 0.679189 H\n0.071668 0.029370 0.320811 H\n0.938217 0.974781 0.830752 H\n0.061783 0.025219 0.169248 H\n0.937325 0.059408 0.749867 N\n0.062675 0.940592 0.250133 N\n0.692076 0.271454 0.930270 N\n0.729223 0.307703 0.570008 N\n0.307924 0.728546 0.069730 N\n0.270777 0.692297 0.429992 N\n0.492765 0.506946 0.749914 N\n0.507235 0.493054 0.250086 N\n0.525860 0.101757 0.747954 N\n0.897448 0.475120 0.752357 N\n0.474140 0.898243 0.252046 N\n0.102552 0.524880 0.247643 N\n0.780601 0.806694 0.516013 Cl\n0.192880 0.219482 0.986684 Cl\n0.219399 0.193306 0.483987 Cl\n0.807120 0.780518 0.013316 Cl\n0.349618 0.502290 0.686906 O\n0.497102 0.650141 0.813014 O\n0.650382 0.497710 0.313094 O\n0.502898 0.349859 0.186986 O\n",
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{
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"structure_string": "Li2 Co2 S4\n1.0\n3.407533 0.000000 0.000000\n0.000000 5.687326 0.000000\n0.000000 0.002482 5.902153\nLi Co S\n2 2 4\ndirect\n0.258225 0.500000 0.750000 Li\n0.741775 0.500000 0.250000 Li\n0.749345 0.000000 0.250000 Co\n0.250655 0.000000 0.750000 Co\n0.249146 0.201706 0.082605 S\n0.750854 0.201706 0.582605 S\n0.750854 0.798294 0.917395 S\n0.249146 0.798294 0.417395 S\n",
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{
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{
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{
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"id": "mp-1202047",
"created_at": "2022-09-04T14:43:20.373363Z",
"structure_string": "Rb4 B24 H32 O28\n1.0\n4.276990 -7.852919 0.000000\n4.276990 7.852919 0.000000\n0.000000 0.000000 13.249668\nRb B H O\n4 24 32 28\ndirect\n0.177688 0.822312 0.500000 Rb\n0.677688 0.322312 0.000000 Rb\n0.822312 0.177688 0.500000 Rb\n0.322312 0.677688 0.000000 Rb\n0.691480 0.691480 0.531928 B\n0.308520 0.308520 0.468072 B\n0.808520 0.808520 0.031928 B\n0.191480 0.191480 0.968072 B\n0.317590 0.434167 0.575429 B\n0.565833 0.682410 0.424571 B\n0.065833 0.182410 0.075429 B\n0.817590 0.934167 0.924571 B\n0.682410 0.565833 0.424571 B\n0.434167 0.317590 0.575429 B\n0.934167 0.817590 0.924571 B\n0.182410 0.065833 0.075429 B\n0.333066 0.519414 0.451510 B\n0.480586 0.666934 0.548490 B\n0.980586 0.166934 0.951510 B\n0.833066 0.019414 0.048490 B\n0.666934 0.480586 0.548490 B\n0.519414 0.333066 0.451510 B\n0.019414 0.833066 0.048490 B\n0.166934 0.980586 0.951510 B\n0.958963 0.958963 0.122615 B\n0.041037 0.041037 0.877385 B\n0.541037 0.541037 0.622615 B\n0.458963 0.458963 0.377385 B\n0.844554 0.844554 0.638732 H\n0.155446 0.155446 0.361268 H\n0.655446 0.655446 0.138732 H\n0.344554 0.344554 0.861268 H\n0.134528 0.280916 0.683446 H\n0.719084 0.865472 0.316554 H\n0.219084 0.365472 0.183446 H\n0.634528 0.780916 0.816554 H\n0.865472 0.719084 0.316554 H\n0.280916 0.134528 0.683446 H\n0.780916 0.634528 0.816554 H\n0.365472 0.219084 0.183446 H\n0.200177 0.547416 0.338653 H\n0.452584 0.799823 0.661347 H\n0.952584 0.299823 0.838653 H\n0.700177 0.047416 0.161347 H\n0.799823 0.452584 0.661347 H\n0.547416 0.200177 0.338653 H\n0.047416 0.700177 0.161347 H\n0.299823 0.952584 0.838653 H\n0.011305 0.011305 0.270053 H\n0.988695 0.988695 0.729947 H\n0.488695 0.488695 0.770053 H\n0.511305 0.511305 0.229947 H\n0.354628 0.936463 0.214579 H\n0.063537 0.645372 0.785421 H\n0.563537 0.145372 0.714579 H\n0.854628 0.436463 0.285421 H\n0.645372 0.063537 0.785421 H\n0.936463 0.354628 0.214579 H\n0.436463 0.854628 0.285421 H\n0.145372 0.563537 0.714579 H\n0.852843 0.852843 0.565754 O\n0.147157 0.147157 0.434246 O\n0.647157 0.647157 0.065754 O\n0.352843 0.352843 0.934246 O\n0.165222 0.382247 0.639822 O\n0.617753 0.834778 0.360178 O\n0.117753 0.334778 0.139822 O\n0.665222 0.882247 0.860178 O\n0.834778 0.617753 0.360178 O\n0.382247 0.165222 0.639822 O\n0.882247 0.665222 0.860178 O\n0.334778 0.117753 0.139822 O\n0.185238 0.521807 0.410369 O\n0.478193 0.814762 0.589631 O\n0.978193 0.314762 0.910369 O\n0.685238 0.021807 0.089631 O\n0.814762 0.478193 0.589631 O\n0.521807 0.185238 0.410369 O\n0.021807 0.685238 0.089631 O\n0.314762 0.978193 0.910369 O\n0.916032 0.916032 0.230258 O\n0.083968 0.083968 0.769742 O\n0.583968 0.583968 0.730258 O\n0.416032 0.416032 0.269742 O\n0.327741 0.827741 0.250000 O\n0.172259 0.672259 0.750000 O\n0.672259 0.172259 0.750000 O\n0.827741 0.327741 0.250000 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Rb",
"B",
"H",
"O"
],
"chemical_system": "B-H-O-Rb",
"density": 2.0179034425746907,
"density_atomic": 0.09887314021170476,
"volume": 890.0293832235584,
"volume_molar": 6.090775257168468,
"formula_full": "Rb4 B24 H32 O28",
"formula_reduced": "RbB6H8O7",
"formula_anonymous": "AB6C7D8",
"energy": -530.12376485,
"energy_per_atom": -6.024133691477274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.88776485,
"band_gap": 1.7231999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.493000Z",
"spacegroup": 64
},
{
"id": "mp-552992",
"created_at": "2022-09-04T14:43:17.131579Z",
"structure_string": "Dy1 Bi2 Br1 O4\n1.0\n3.915038 0.000000 0.000000\n0.000000 3.915038 0.000000\n0.000000 0.000000 9.316221\nDy Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.268913 Bi\n0.500000 0.500000 0.731087 Bi\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.851452 O\n0.000000 0.500000 0.148548 O\n0.500000 0.000000 0.851452 O\n0.500000 0.000000 0.148548 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Dy",
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-Dy-O",
"density": 8.423513003242995,
"density_atomic": 0.056024532490090616,
"volume": 142.79458737857396,
"volume_molar": 10.74911381199865,
"formula_full": "Dy1 Bi2 Br1 O4",
"formula_reduced": "DyBi2BrO4",
"formula_anonymous": "ABC2D4",
"energy": -53.15319561,
"energy_per_atom": -6.64414945125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.87119561,
"band_gap": 1.3290000000000002,
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"is_magnetic": false,
"total_magnetization": 3.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.285000Z",
"spacegroup": 123
}
]
}