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{
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{
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{
"id": "mp-15335",
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"structure_string": "Lu8 Cu8 O20\n1.0\n3.418412 0.000000 0.000000\n0.000000 10.765679 0.000000\n0.000000 0.000000 12.368203\nLu Cu O\n8 8 20\ndirect\n0.276265 0.542224 0.169529 Lu\n0.723735 0.457776 0.669529 Lu\n0.223735 0.042224 0.169529 Lu\n0.776265 0.957776 0.669529 Lu\n0.276797 0.708022 0.497527 Lu\n0.723203 0.291978 0.997527 Lu\n0.223203 0.208022 0.497527 Lu\n0.776797 0.791978 0.997527 Lu\n0.845655 0.761605 0.279842 Cu\n0.154345 0.238395 0.779842 Cu\n0.654345 0.261605 0.279842 Cu\n0.345655 0.738395 0.779842 Cu\n0.840699 0.489049 0.387659 Cu\n0.159301 0.510951 0.887659 Cu\n0.659301 0.989049 0.387659 Cu\n0.340699 0.010951 0.887659 Cu\n0.271461 0.921584 0.028414 O\n0.728539 0.078416 0.528414 O\n0.228539 0.421584 0.028414 O\n0.771461 0.578416 0.528414 O\n0.723716 0.930139 0.234705 O\n0.276284 0.069861 0.734705 O\n0.776284 0.430139 0.234705 O\n0.223716 0.569861 0.734705 O\n0.174250 0.624820 0.333618 O\n0.825750 0.375180 0.833618 O\n0.325750 0.124820 0.333618 O\n0.674250 0.875180 0.833618 O\n0.780897 0.820518 0.433206 O\n0.219103 0.179482 0.933206 O\n0.719103 0.320518 0.433206 O\n0.280897 0.679482 0.933206 O\n0.276500 0.828105 0.639201 O\n0.723500 0.171895 0.139201 O\n0.223500 0.328105 0.639201 O\n0.776500 0.671895 0.139201 O\n",
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{
"id": "mp-1223556",
"created_at": "2022-09-04T14:40:28.972446Z",
"structure_string": "K2 Mn2 H10 S4 O20\n1.0\n3.799981 5.686024 -2.163981\n-5.630864 5.732888 -0.604773\n0.059177 0.001265 8.382013\nK Mn H S O\n2 2 10 4 20\ndirect\n0.505433 0.499375 0.496871 K\n0.005407 0.999331 0.497023 K\n0.505069 0.500915 0.005174 Mn\n0.005178 0.000742 0.005559 Mn\n0.463112 0.824579 0.875004 H\n0.963104 0.324549 0.874982 H\n0.535173 0.174225 0.136288 H\n0.035197 0.674210 0.136304 H\n0.641167 0.700732 0.824211 H\n0.141169 0.200650 0.824275 H\n0.354423 0.304006 0.178671 H\n0.854416 0.803958 0.178760 H\n0.510045 0.015242 0.511718 H\n0.010042 0.515431 0.511748 H\n0.529289 0.149669 0.756283 S\n0.029237 0.649791 0.756340 S\n0.471482 0.853160 0.249293 S\n0.971421 0.353218 0.249327 S\n0.513409 0.706047 0.849089 O\n0.013395 0.205995 0.849130 O\n0.482304 0.294778 0.151451 O\n0.982341 0.794723 0.151582 O\n0.537857 0.331342 0.788694 O\n0.037831 0.831453 0.788895 O\n0.466250 0.669518 0.213126 O\n0.966224 0.169541 0.213249 O\n0.586737 0.108780 0.590047 O\n0.086744 0.609067 0.590105 O\n0.413001 0.897605 0.408287 O\n0.913000 0.397783 0.408380 O\n0.329275 0.114584 0.728098 O\n0.829219 0.614706 0.728091 O\n0.672717 0.887532 0.273371 O\n0.172656 0.387610 0.273391 O\n0.676774 0.041335 0.889700 O\n0.176712 0.541355 0.889683 O\n0.327645 0.957249 0.107900 O\n0.827547 0.457208 0.107901 O\n",
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{
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"structure_string": "Er4 Rh4 O12\n1.0\n5.279614 0.000000 0.000000\n0.000000 5.767995 0.000000\n0.000000 0.000000 7.646642\nEr Rh O\n4 4 12\ndirect\n0.029444 0.416439 0.250000 Er\n0.970556 0.583561 0.750000 Er\n0.529444 0.083561 0.750000 Er\n0.470556 0.916439 0.250000 Er\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.322610 0.189505 0.065752 O\n0.677390 0.810495 0.934248 O\n0.822610 0.310495 0.934248 O\n0.677390 0.810495 0.565752 O\n0.177390 0.689505 0.065752 O\n0.322610 0.189505 0.434248 O\n0.177390 0.689505 0.434248 O\n0.822610 0.310495 0.565752 O\n0.638704 0.555726 0.250000 O\n0.361296 0.444274 0.750000 O\n0.138704 0.944274 0.750000 O\n0.861296 0.055726 0.250000 O\n",
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{
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{
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{
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{
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"structure_string": "H28 C12 N24 Cl4\n1.0\n8.659497 6.238414 0.000000\n-8.659497 6.238414 0.000000\n0.000000 5.743762 6.487965\nH C N Cl\n28 12 24 4\ndirect\n0.159534 0.982122 0.693174 H\n0.982122 0.159534 0.693174 H\n0.657141 0.466168 0.198032 H\n0.466168 0.657141 0.198032 H\n0.994673 0.822457 0.744111 H\n0.822457 0.994673 0.744111 H\n0.445926 0.264519 0.249714 H\n0.264519 0.445926 0.249714 H\n0.176699 0.371736 0.759867 H\n0.371736 0.176699 0.759867 H\n0.445685 0.095481 0.262452 H\n0.095481 0.445685 0.262452 H\n0.614586 0.984135 0.234509 H\n0.984135 0.614586 0.234509 H\n0.015865 0.385414 0.765491 H\n0.385414 0.015865 0.765491 H\n0.904519 0.554315 0.737548 H\n0.554315 0.904519 0.737548 H\n0.823301 0.628264 0.240133 H\n0.628264 0.823301 0.240133 H\n0.735481 0.554074 0.750286 H\n0.554074 0.735481 0.750286 H\n0.005327 0.177543 0.255889 H\n0.177543 0.005327 0.255889 H\n0.533832 0.342859 0.801968 H\n0.342859 0.533832 0.801968 H\n0.017878 0.840466 0.306826 H\n0.840466 0.017878 0.306826 H\n0.172785 0.784990 0.731003 C\n0.784990 0.172785 0.731003 C\n0.627970 0.244959 0.255908 C\n0.244959 0.627970 0.255908 C\n0.170111 0.561053 0.762495 C\n0.561053 0.170111 0.762495 C\n0.438947 0.829889 0.237505 C\n0.829889 0.438947 0.237505 C\n0.755041 0.372030 0.744092 C\n0.372030 0.755041 0.744092 C\n0.827215 0.215010 0.268997 C\n0.215010 0.827215 0.268997 C\n0.692920 0.386243 0.240718 N\n0.386243 0.692920 0.240718 N\n0.107786 0.873274 0.712212 N\n0.873274 0.107786 0.712212 N\n0.692592 0.156472 0.272082 N\n0.156472 0.692592 0.272082 N\n0.099923 0.644675 0.749371 N\n0.644675 0.099923 0.749371 N\n0.498986 0.200643 0.251431 N\n0.200643 0.498986 0.251431 N\n0.111145 0.423742 0.777780 N\n0.423742 0.111145 0.777780 N\n0.576258 0.888855 0.222220 N\n0.888855 0.576258 0.222220 N\n0.799358 0.501014 0.748569 N\n0.501014 0.799357 0.748569 N\n0.355325 0.900077 0.250629 N\n0.900077 0.355325 0.250629 N\n0.843528 0.307408 0.727918 N\n0.307408 0.843528 0.727918 N\n0.126726 0.892214 0.287788 N\n0.892214 0.126726 0.287788 N\n0.613757 0.307080 0.759282 N\n0.307080 0.613757 0.759282 N\n0.254576 0.254576 0.584434 Cl\n0.690348 0.690348 0.967792 Cl\n0.309652 0.309652 0.032208 Cl\n0.745424 0.745424 0.415566 Cl\n",
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"elements": [
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"N",
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],
"chemical_system": "C-Cl-H-N",
"density": 1.5405408048692033,
"density_atomic": 0.09700710858686798,
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"formula_full": "H28 C12 N24 Cl4",
"formula_reduced": "H7C3N6Cl",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -432.5278986,
"band_gap": 3.7087,
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"is_magnetic": false,
"total_magnetization": 0.0011283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.365000Z",
"spacegroup": 12
},
{
"id": "mp-11000",
"created_at": "2022-09-04T14:41:02.751223Z",
"structure_string": "Ca2 B8 O14\n1.0\n4.235417 0.000000 0.000000\n0.000000 4.414726 0.000000\n0.000000 0.000000 10.721263\nCa B O\n2 8 14\ndirect\n0.586630 0.810395 0.500000 Ca\n0.086630 0.189605 0.000000 Ca\n0.615808 0.177538 0.749205 B\n0.115808 0.822462 0.750795 B\n0.591309 0.672963 0.879305 B\n0.091309 0.327037 0.620695 B\n0.091309 0.327037 0.379305 B\n0.591309 0.672963 0.120695 B\n0.115808 0.822462 0.249205 B\n0.615808 0.177538 0.250795 B\n0.167178 0.646626 0.361107 O\n0.667178 0.353374 0.861107 O\n0.167178 0.646626 0.638893 O\n0.753049 0.273447 0.366010 O\n0.753049 0.273447 0.633990 O\n0.253049 0.726553 0.866010 O\n0.701182 0.778339 0.000000 O\n0.201182 0.221661 0.500000 O\n0.757650 0.864724 0.776572 O\n0.257650 0.135276 0.723428 O\n0.257650 0.135276 0.276572 O\n0.757650 0.864724 0.223428 O\n0.253049 0.726553 0.133990 O\n0.667178 0.353374 0.138893 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-Ca-O",
"density": 3.2357505794589945,
"density_atomic": 0.11971962899738349,
"volume": 200.46837933756484,
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"formula_full": "Ca2 B8 O14",
"formula_reduced": "CaB4O7",
"formula_anonymous": "AB4C7",
"energy": -198.58970329,
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"updated_at": "2021-11-28T01:34:58.365000Z",
"spacegroup": 31
},
{
"id": "mp-1175651",
"created_at": "2022-09-04T14:40:24.957405Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.197831 0.000000 -2.544683\n0.011804 8.501040 0.024111\n-0.030591 -0.046078 6.518462\nLi Mn Co O\n9 2 5 16\ndirect\n0.624063 0.250000 0.750000 Li\n0.375883 0.750175 0.251478 Li\n0.125546 0.250000 0.750000 Li\n0.498524 0.509967 0.998191 Li\n0.250334 0.990033 0.501809 Li\n0.997315 0.507093 0.996417 Li\n0.874405 0.749825 0.248522 Li\n0.750898 0.992907 0.503583 Li\n0.622140 0.750000 0.750000 Li\n0.999819 0.998022 0.995321 Mn\n0.754498 0.501978 0.504679 Mn\n0.500686 0.991571 0.992290 Co\n0.258397 0.508429 0.507710 Co\n0.376548 0.252176 0.248894 Co\n0.123224 0.750000 0.750000 Co\n0.877653 0.247824 0.251106 Co\n0.639838 0.004265 0.773749 O\n0.394410 0.498300 0.266031 O\n0.119213 0.007098 0.764566 O\n0.514056 0.248206 0.023842 O\n0.239337 0.739512 0.519799 O\n0.004213 0.230216 0.008427 O\n0.885551 0.494443 0.270730 O\n0.769296 0.727973 0.514614 O\n0.616088 0.495735 0.726251 O\n0.364821 0.005557 0.229270 O\n0.104647 0.492902 0.735434 O\n0.469537 0.760488 0.980201 O\n0.240214 0.251794 0.476158 O\n0.004682 0.772027 0.985386 O\n0.878379 0.001700 0.233969 O\n0.745786 0.269784 0.491573 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:34:58.364000Z",
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}
]
}