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{
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{
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"created_at": "2022-09-04T14:41:02.912679Z",
"structure_string": "Cu8 H64 C16 S16 N32 Cl8\n1.0\n6.104664 0.000000 0.000000\n0.000000 8.459114 0.000000\n-2.144356 0.000000 36.677485\nCu H C S N Cl\n8 64 16 16 32 8\ndirect\n0.208809 0.169693 0.601399 Cu\n0.791191 0.669693 0.898601 Cu\n0.791191 0.830307 0.398601 Cu\n0.208809 0.330307 0.101399 Cu\n0.853926 0.237624 0.656155 Cu\n0.146074 0.737624 0.843845 Cu\n0.146074 0.762376 0.343845 Cu\n0.853926 0.262376 0.156155 Cu\n0.044817 0.439740 0.543282 H\n0.955183 0.939740 0.956718 H\n0.955183 0.560260 0.456718 H\n0.044817 0.060260 0.043282 H\n0.520957 0.513744 0.575554 H\n0.479043 0.013744 0.924446 H\n0.479043 0.486256 0.424446 H\n0.520957 0.986256 0.075554 H\n0.587520 0.202942 0.712933 H\n0.412480 0.702942 0.787067 H\n0.412480 0.797058 0.287067 H\n0.587520 0.297058 0.212933 H\n0.837302 0.022548 0.790326 H\n0.162698 0.522548 0.709674 H\n0.162698 0.977452 0.209674 H\n0.837302 0.477452 0.290326 H\n0.507665 0.973041 0.569174 H\n0.492335 0.473041 0.930826 H\n0.492335 0.026959 0.430826 H\n0.507665 0.526959 0.069174 H\n0.267077 0.763783 0.495719 H\n0.732923 0.263783 0.004281 H\n0.732923 0.236217 0.504281 H\n0.267077 0.736217 0.995719 H\n0.786747 0.527222 0.531982 H\n0.213253 0.027222 0.968018 H\n0.213253 0.472778 0.468018 H\n0.786747 0.972778 0.031982 H\n0.604499 0.485118 0.621874 H\n0.395501 0.985118 0.878126 H\n0.395501 0.514882 0.378126 H\n0.604499 0.014882 0.121874 H\n0.551024 0.112342 0.755391 H\n0.448976 0.612342 0.744609 H\n0.448976 0.887658 0.244609 H\n0.551024 0.387658 0.255391 H\n0.103594 0.023004 0.775338 H\n0.896406 0.523004 0.724662 H\n0.896406 0.976996 0.224662 H\n0.103594 0.476996 0.275338 H\n0.368301 0.718028 0.650179 H\n0.631699 0.218028 0.849821 H\n0.631699 0.281972 0.349821 H\n0.368301 0.781972 0.150179 H\n0.836212 0.937735 0.675318 H\n0.163788 0.437735 0.824682 H\n0.163788 0.062265 0.324682 H\n0.836212 0.562265 0.175318 H\n0.993369 0.805882 0.504483 H\n0.006631 0.305882 0.995517 H\n0.006631 0.194118 0.495517 H\n0.993369 0.694118 0.004483 H\n0.547021 0.856070 0.530493 H\n0.452979 0.356070 0.969507 H\n0.452979 0.143930 0.469507 H\n0.547021 0.643930 0.030493 H\n0.237211 0.869282 0.623156 H\n0.762789 0.369282 0.876844 H\n0.762789 0.130718 0.376844 H\n0.237211 0.630718 0.123156 H\n0.701469 0.750595 0.675999 H\n0.298531 0.250595 0.824001 H\n0.298531 0.249405 0.324001 H\n0.701469 0.749405 0.175999 H\n0.865638 0.115056 0.739367 C\n0.134362 0.615056 0.760633 C\n0.134362 0.884944 0.260633 C\n0.865638 0.384944 0.239367 C\n0.842310 0.456545 0.585437 C\n0.157690 0.956545 0.914563 C\n0.157690 0.543455 0.414563 C\n0.842310 0.043455 0.085437 C\n0.537264 0.924592 0.647635 C\n0.462736 0.424592 0.852365 C\n0.462736 0.075408 0.352365 C\n0.537264 0.575408 0.147635 C\n0.227825 0.894102 0.541682 C\n0.772175 0.394102 0.958318 C\n0.772175 0.105898 0.458318 C\n0.227825 0.605898 0.041682 C\n0.039415 0.391572 0.618746 S\n0.960585 0.891572 0.881254 S\n0.960585 0.608428 0.381254 S\n0.039415 0.108428 0.118746 S\n0.043873 0.152892 0.705739 S\n0.956127 0.652892 0.794261 S\n0.956127 0.847108 0.294261 S\n0.043873 0.347108 0.205739 S\n0.038939 0.978509 0.568970 S\n0.961061 0.478509 0.931030 S\n0.961061 0.021491 0.431030 S\n0.038939 0.521491 0.068970 S\n0.539508 0.118587 0.632065 S\n0.460492 0.618587 0.867935 S\n0.460492 0.881413 0.367935 S\n0.539508 0.381413 0.132065 S\n0.444506 0.902668 0.548761 N\n0.555494 0.402668 0.951239 N\n0.555494 0.097332 0.451239 N\n0.444506 0.597332 0.048761 N\n0.709733 0.864900 0.666698 N\n0.290267 0.364900 0.833302 N\n0.290267 0.135100 0.333302 N\n0.709733 0.635100 0.166698 N\n0.650256 0.142659 0.735044 N\n0.349744 0.642659 0.764956 N\n0.349744 0.857341 0.264956 N\n0.650256 0.357341 0.235044 N\n0.363544 0.831610 0.640583 N\n0.636456 0.331610 0.859417 N\n0.636456 0.168390 0.359417 N\n0.363544 0.668390 0.140583 N\n0.156020 0.813229 0.512103 N\n0.843980 0.313229 0.987897 N\n0.843980 0.186771 0.487897 N\n0.156020 0.686771 0.012103 N\n0.643227 0.495990 0.595242 N\n0.356773 0.995990 0.904758 N\n0.356773 0.504010 0.404758 N\n0.643227 0.004010 0.095242 N\n0.893555 0.474964 0.551104 N\n0.106445 0.974964 0.948896 N\n0.106445 0.525036 0.448896 N\n0.893555 0.025036 0.051104 N\n0.943338 0.055223 0.771192 N\n0.056662 0.555223 0.728808 N\n0.056662 0.944777 0.228808 N\n0.943338 0.444777 0.271192 N\n0.555119 0.502496 0.685394 Cl\n0.444881 0.002496 0.814606 Cl\n0.444881 0.497504 0.314606 Cl\n0.555119 0.997504 0.185394 Cl\n0.343907 0.323539 0.520713 Cl\n0.656093 0.823539 0.979287 Cl\n0.656093 0.676461 0.479287 Cl\n0.343907 0.176461 0.020713 Cl\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.7621501954849386,
"density_atomic": 0.07602847873565369,
"volume": 1894.0271118757892,
"volume_molar": 7.920901299286298,
"formula_full": "Cu8 H64 C16 S16 N32 Cl8",
"formula_reduced": "CuH8C2S2N4Cl",
"formula_anonymous": "ABC2D2E4F8",
"energy": -811.7858004499999,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -787.27380045,
"band_gap": 2.7072,
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"is_magnetic": false,
"total_magnetization": 0.0492681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.805000Z",
"spacegroup": 14
},
{
"id": "mp-1099816",
"created_at": "2022-09-04T14:47:27.815822Z",
"structure_string": "Sr20 Ca12 Fe4 Co28 O80\n1.0\n0.057740 -0.005199 10.799978\n11.209542 0.010161 0.060098\n-5.619519 15.719327 -5.436137\nSr Ca Fe Co O\n20 12 4 28 80\ndirect\n0.307508 0.059479 0.608914 Sr\n0.305577 0.566026 0.609251 Sr\n0.807010 0.060365 0.610689 Sr\n0.812317 0.560627 0.612368 Sr\n0.194357 0.437727 0.383542 Sr\n0.199796 0.437710 0.894068 Sr\n0.694865 0.434999 0.383480 Sr\n0.693774 0.935012 0.383458 Sr\n0.701500 0.939671 0.891870 Sr\n0.057560 0.295673 0.610399 Sr\n0.059103 0.802530 0.610952 Sr\n0.560820 0.295758 0.611406 Sr\n0.556347 0.800922 0.611490 Sr\n0.442857 0.198823 0.383120 Sr\n0.446734 0.206748 0.892574 Sr\n0.440754 0.697132 0.383289 Sr\n0.452592 0.704592 0.894283 Sr\n0.946443 0.198640 0.383434 Sr\n0.943473 0.199652 0.891461 Sr\n0.946745 0.701112 0.383618 Sr\n0.303809 0.063745 0.109162 Ca\n0.304198 0.566782 0.108821 Ca\n0.802695 0.067983 0.108832 Ca\n0.802997 0.569740 0.108905 Ca\n0.191825 0.931985 0.388176 Ca\n0.191645 0.934710 0.894383 Ca\n0.698230 0.435695 0.896303 Ca\n0.048365 0.290072 0.110116 Ca\n0.060507 0.794513 0.110625 Ca\n0.548522 0.293564 0.109544 Ca\n0.556131 0.793067 0.109736 Ca\n0.954072 0.712586 0.896938 Ca\n0.106870 0.597279 0.755253 Fe\n0.616110 0.591360 0.755278 Fe\n0.362082 0.411212 0.751555 Fe\n0.358986 0.912357 0.755919 Fe\n0.011263 0.004707 0.010742 Co\n0.001888 0.998467 0.496337 Co\n0.007164 0.504158 0.005761 Co\n0.003611 0.500537 0.498689 Co\n0.505633 0.002115 0.003569 Co\n0.498922 0.996314 0.493327 Co\n0.510944 0.504505 0.008284 Co\n0.505451 0.503835 0.504004 Co\n0.256637 0.252800 0.008683 Co\n0.252701 0.247619 0.499146 Co\n0.260457 0.752964 0.004904 Co\n0.252402 0.751242 0.499502 Co\n0.756439 0.255506 0.009273 Co\n0.750739 0.245247 0.492583 Co\n0.762014 0.751576 0.004800 Co\n0.753515 0.748770 0.497572 Co\n0.106952 0.087290 0.246551 Co\n0.110282 0.092984 0.753350 Co\n0.104354 0.591985 0.241614 Co\n0.605066 0.087724 0.243554 Co\n0.611160 0.098417 0.752458 Co\n0.606207 0.590339 0.243920 Co\n0.354053 0.403925 0.242143 Co\n0.355614 0.903279 0.246433 Co\n0.856420 0.405674 0.244359 Co\n0.860289 0.410401 0.758355 Co\n0.860470 0.903838 0.243146 Co\n0.863582 0.903656 0.750812 Co\n0.119512 0.113736 0.487572 O\n0.118463 0.113661 0.994750 O\n0.121818 0.620706 0.490145 O\n0.122006 0.618534 0.994574 O\n0.621279 0.117347 0.491467 O\n0.619455 0.122379 0.999349 O\n0.619645 0.611363 0.491745 O\n0.630684 0.615725 0.991504 O\n0.137382 0.370945 0.015845 O\n0.136699 0.370835 0.503360 O\n0.142269 0.882525 0.015578 O\n0.128643 0.876585 0.500323 O\n0.631629 0.385356 0.016126 O\n0.636722 0.366894 0.503269 O\n0.648862 0.875590 0.018350 O\n0.631627 0.866208 0.502048 O\n0.367219 0.124133 0.488868 O\n0.362391 0.122625 0.991758 O\n0.371527 0.622580 0.489693 O\n0.385789 0.619912 0.999074 O\n0.871636 0.125338 0.493227 O\n0.874289 0.121655 0.996991 O\n0.869107 0.625935 0.491681 O\n0.875759 0.629587 0.991706 O\n0.387641 0.389146 0.020646 O\n0.389334 0.385072 0.504385 O\n0.396141 0.890475 0.016351 O\n0.376624 0.880492 0.500139 O\n0.887578 0.393950 0.015056 O\n0.883821 0.379686 0.503891 O\n0.898555 0.889193 0.015582 O\n0.880749 0.883461 0.502814 O\n0.094535 0.102370 0.143341 O\n0.082357 0.088656 0.644474 O\n0.090394 0.603245 0.137440 O\n0.078268 0.596228 0.643557 O\n0.586967 0.105118 0.141453 O\n0.579885 0.090587 0.642787 O\n0.596621 0.608115 0.142731 O\n0.586748 0.590438 0.642192 O\n0.433341 0.406043 0.350004 O\n0.447882 0.406898 0.861249 O\n0.438076 0.908463 0.355078 O\n0.451203 0.909064 0.866848 O\n0.933749 0.409296 0.353202 O\n0.942762 0.405409 0.864636 O\n0.939234 0.909843 0.352051 O\n0.947755 0.896216 0.856470 O\n0.337839 0.282788 0.140038 O\n0.330211 0.297337 0.639314 O\n0.340569 0.787505 0.143166 O\n0.329815 0.802260 0.643439 O\n0.842950 0.286595 0.143063 O\n0.834042 0.306603 0.650061 O\n0.848113 0.786119 0.140702 O\n0.829401 0.800649 0.639701 O\n0.183948 0.198380 0.353899 O\n0.189486 0.206866 0.858326 O\n0.181045 0.702558 0.347870 O\n0.197609 0.714786 0.863722 O\n0.685193 0.192709 0.354440 O\n0.687877 0.210891 0.859418 O\n0.684203 0.693845 0.353825 O\n0.703502 0.709729 0.863067 O\n0.424996 0.057562 0.239817 O\n0.432704 0.065280 0.752846 O\n0.425352 0.558851 0.237921 O\n0.435291 0.567590 0.751861 O\n0.925147 0.060268 0.238284 O\n0.933143 0.061882 0.752176 O\n0.924821 0.560118 0.238257 O\n0.932419 0.572807 0.762155 O\n0.173545 0.431516 0.237992 O\n0.184941 0.440788 0.753354 O\n0.175270 0.928030 0.247758 O\n0.183205 0.935764 0.760751 O\n0.674028 0.429535 0.238449 O\n0.679608 0.432974 0.760594 O\n0.678304 0.929070 0.238514 O\n0.687384 0.941003 0.752763 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.699800267073787,
"density_atomic": 0.07565927050329103,
"volume": 1903.2697386863686,
"volume_molar": 7.959554354595645,
"formula_full": "Sr20 Ca12 Fe4 Co28 O80",
"formula_reduced": "Sr5Ca3FeCo7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -998.7066235,
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"energy_uncorrected": -888.8586235,
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"updated_at": "2021-11-28T01:38:11.919000Z",
"spacegroup": 1
},
{
"id": "mp-1076724",
"created_at": "2022-09-04T14:42:21.049390Z",
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"updated_at": "2021-11-28T01:35:44.467000Z",
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{
"id": "mp-1201027",
"created_at": "2022-09-04T14:45:20.171160Z",
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{
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"updated_at": "2021-11-28T01:36:14.694000Z",
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{
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"updated_at": "2021-11-28T01:34:42.178000Z",
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},
{
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}
]
}