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{
"id": "mp-764583",
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"structure_string": "Mn6 O5 F7\n1.0\n4.750809 0.000000 0.000000\n0.164055 5.662519 0.000000\n0.249072 0.434181 7.903799\nMn O F\n6 5 7\ndirect\n0.487531 0.487521 0.003703 Mn\n0.492340 0.167187 0.335279 Mn\n0.534216 0.836202 0.655867 Mn\n0.003211 0.666986 0.329066 Mn\n0.944585 0.334045 0.670269 Mn\n0.026012 0.013283 0.007399 Mn\n0.809357 0.639206 0.551035 O\n0.803616 0.286218 0.907920 O\n0.676145 0.120447 0.550339 O\n0.309903 0.215960 0.117283 O\n0.195345 0.710114 0.105481 O\n0.791040 0.970350 0.232761 F\n0.703201 0.786190 0.908426 F\n0.707945 0.470861 0.241130 F\n0.289119 0.859852 0.426559 F\n0.322522 0.549500 0.754657 F\n0.192447 0.356523 0.443330 F\n0.211468 0.029556 0.759495 F\n",
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{
"id": "mp-1187455",
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"structure_string": "Th1 In1 Cu2\n1.0\n0.000000 3.416520 3.416520\n3.416520 0.000000 3.416520\n3.416520 3.416520 0.000000\nTh In Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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{
"id": "mp-625948",
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"structure_string": "H28 N4 O24\n1.0\n14.570650 0.000000 0.000000\n0.000000 3.809668 0.000000\n0.000000 0.271175 10.167235\nH N O\n28 4 24\ndirect\n0.379090 0.317312 0.287262 H\n0.318773 0.045022 0.211458 H\n0.718624 0.570080 0.316870 H\n0.659207 0.796944 0.213339 H\n0.218624 0.429920 0.683130 H\n0.159207 0.203056 0.786661 H\n0.879090 0.682688 0.712738 H\n0.818773 0.954978 0.788542 H\n0.105077 0.175596 0.249452 H\n0.027502 0.159562 0.354988 H\n0.998904 0.569674 0.212034 H\n0.996063 0.884210 0.100342 H\n0.906605 0.559261 0.086941 H\n0.496063 0.115790 0.899658 H\n0.406605 0.440739 0.913059 H\n0.605077 0.824404 0.750548 H\n0.498904 0.430326 0.787966 H\n0.527502 0.840438 0.645012 H\n0.178430 0.769783 0.489457 H\n0.100550 0.664465 0.599036 H\n0.136509 0.066273 0.603196 H\n0.804605 0.292660 0.034883 H\n0.859870 0.545082 0.922036 H\n0.304605 0.707340 0.965117 H\n0.359870 0.454918 0.077964 H\n0.678430 0.230217 0.510543 H\n0.600550 0.335535 0.400964 H\n0.636509 0.933727 0.396804 H\n0.151716 0.986515 0.015493 N\n0.827186 0.428303 0.495329 N\n0.327186 0.571697 0.504671 N\n0.651716 0.013485 0.984507 N\n0.177319 0.905451 0.131086 O\n0.817836 0.395450 0.372372 O\n0.317836 0.604550 0.627628 O\n0.677319 0.094549 0.868914 O\n0.207295 0.947657 0.918736 O\n0.757798 0.368809 0.572889 O\n0.257798 0.631191 0.427111 O\n0.707295 0.052343 0.081264 O\n0.072609 0.105481 0.991853 O\n0.901611 0.518273 0.544511 O\n0.401611 0.481727 0.455489 O\n0.572609 0.894519 0.008147 O\n0.370234 0.206979 0.201308 O\n0.656184 0.674821 0.301493 O\n0.156184 0.325179 0.698507 O\n0.870234 0.793021 0.798692 O\n0.064575 0.323882 0.302425 O\n0.956796 0.731720 0.158277 O\n0.456796 0.268280 0.841723 O\n0.564575 0.676118 0.697575 O\n0.117379 0.862454 0.538110 O\n0.864250 0.400109 0.008262 O\n0.364250 0.599891 0.991738 O\n0.617379 0.137546 0.461890 O\n",
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{
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"structure_string": "Na2 Co6\n1.0\n3.005340 -5.205402 0.000000\n3.005340 5.205402 0.000000\n0.000000 0.000000 4.016092\nNa Co\n2 6\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.131494 0.868506 0.250000 Co\n0.737012 0.868506 0.250000 Co\n0.131494 0.262988 0.250000 Co\n0.868506 0.131494 0.750000 Co\n0.262988 0.131494 0.750000 Co\n0.868506 0.737012 0.750000 Co\n",
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{
"id": "mp-583553",
"created_at": "2022-09-04T14:48:30.720837Z",
"structure_string": "Mo24 Pb4 Cl56\n1.0\n13.086287 0.000000 0.000000\n0.000000 13.086287 0.000000\n0.000000 0.000000 13.086287\nMo Pb Cl\n24 4 56\ndirect\n0.787333 0.115385 0.279010 Mo\n0.279010 0.787333 0.115385 Mo\n0.615385 0.220990 0.287333 Mo\n0.115385 0.720990 0.212667 Mo\n0.720990 0.212667 0.115385 Mo\n0.884615 0.720990 0.787333 Mo\n0.384615 0.220990 0.712667 Mo\n0.220990 0.287333 0.615385 Mo\n0.720990 0.787333 0.884615 Mo\n0.787333 0.884615 0.720990 Mo\n0.615385 0.779010 0.712667 Mo\n0.779010 0.712667 0.615385 Mo\n0.712667 0.384615 0.220990 Mo\n0.884615 0.279010 0.212667 Mo\n0.779010 0.287333 0.384615 Mo\n0.287333 0.615385 0.220990 Mo\n0.712667 0.615385 0.779010 Mo\n0.220990 0.712667 0.384615 Mo\n0.279010 0.212667 0.884615 Mo\n0.115385 0.279010 0.787333 Mo\n0.287333 0.384615 0.779010 Mo\n0.384615 0.779010 0.287333 Mo\n0.212667 0.884615 0.279010 Mo\n0.212667 0.115385 0.720990 Mo\n0.750000 0.750000 0.250000 Pb\n0.250000 0.250000 0.250000 Pb\n0.250000 0.750000 0.750000 Pb\n0.750000 0.250000 0.750000 Pb\n0.939552 0.678055 0.158908 Cl\n0.938526 0.813636 0.629642 Cl\n0.186364 0.629642 0.061474 Cl\n0.561474 0.313636 0.129642 Cl\n0.178055 0.658908 0.560448 Cl\n0.841092 0.939552 0.321945 Cl\n0.061474 0.186364 0.629642 Cl\n0.560448 0.821945 0.341092 Cl\n0.321945 0.841092 0.939552 Cl\n0.686364 0.870358 0.561474 Cl\n0.439552 0.821945 0.658908 Cl\n0.313636 0.870358 0.438526 Cl\n0.114635 0.885365 0.114635 Cl\n0.629642 0.061474 0.186364 Cl\n0.614635 0.614635 0.614635 Cl\n0.686364 0.129642 0.438526 Cl\n0.370358 0.938526 0.186364 Cl\n0.341092 0.560448 0.821945 Cl\n0.439552 0.178055 0.341092 Cl\n0.885365 0.114635 0.114635 Cl\n0.129642 0.438526 0.686364 Cl\n0.821945 0.341092 0.560448 Cl\n0.438526 0.686364 0.129642 Cl\n0.060448 0.321945 0.158908 Cl\n0.178055 0.341092 0.439552 Cl\n0.438526 0.313636 0.870358 Cl\n0.370358 0.061474 0.813636 Cl\n0.821945 0.658908 0.439552 Cl\n0.114635 0.114635 0.885365 Cl\n0.158908 0.060448 0.321945 Cl\n0.678055 0.158908 0.939552 Cl\n0.186364 0.370358 0.938526 Cl\n0.939552 0.321945 0.841092 Cl\n0.813636 0.370358 0.061474 Cl\n0.885365 0.885365 0.885365 Cl\n0.870358 0.438526 0.313636 Cl\n0.129642 0.561474 0.313636 Cl\n0.560448 0.178055 0.658908 Cl\n0.061474 0.813636 0.370358 Cl\n0.658908 0.439552 0.821945 Cl\n0.561474 0.686364 0.870358 Cl\n0.313636 0.129642 0.561474 Cl\n0.870358 0.561474 0.686364 Cl\n0.158908 0.939552 0.678055 Cl\n0.060448 0.678055 0.841092 Cl\n0.841092 0.060448 0.678055 Cl\n0.341092 0.439552 0.178055 Cl\n0.614635 0.385365 0.385365 Cl\n0.678055 0.841092 0.060448 Cl\n0.321945 0.158908 0.060448 Cl\n0.629642 0.938526 0.813636 Cl\n0.658908 0.560448 0.178055 Cl\n0.385365 0.385365 0.614635 Cl\n0.385365 0.614635 0.385365 Cl\n0.938526 0.186364 0.370358 Cl\n0.813636 0.629642 0.938526 Cl\n",
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{
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{
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{
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{
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.858623 0.000000 0.426900\n-0.056932 5.080048 0.381229\n0.004686 -0.086785 9.753096\nLi Mn Co O\n5 1 2 8\ndirect\n0.623175 0.874042 0.753651 Li\n0.376825 0.125958 0.246349 Li\n0.120499 0.382909 0.759001 Li\n0.879501 0.617091 0.240999 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750180 0.250469 0.499641 Co\n0.249820 0.749531 0.500359 Co\n0.444696 0.833330 0.110608 O\n0.193439 0.068297 0.613122 O\n0.941678 0.287255 0.116644 O\n0.692381 0.564318 0.615239 O\n0.806561 0.931703 0.386878 O\n0.555304 0.166670 0.889392 O\n0.307619 0.435682 0.384761 O\n0.058322 0.712745 0.883356 O\n",
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{
"id": "mp-11169",
"created_at": "2022-09-04T14:48:15.472500Z",
"structure_string": "Ba1 P2 Ir2\n1.0\n-1.995365 1.995365 6.396127\n1.995365 -1.995365 6.396127\n1.995365 1.995365 -6.396127\nBa P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648623 0.648623 0.000000 P\n0.351377 0.351377 0.000000 P\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"Ir"
],
"chemical_system": "Ba-Ir-P",
"density": 9.515319226555592,
"density_atomic": 0.04908493659281791,
"volume": 101.86424485942187,
"volume_molar": 12.268816419090898,
"formula_full": "Ba1 P2 Ir2",
"formula_reduced": "Ba(PIr)2",
"formula_anonymous": "AB2C2",
"energy": -34.65309461,
"energy_per_atom": -6.930618921999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -34.65309461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.337000Z",
"spacegroup": 139
},
{
"id": "mp-1195722",
"created_at": "2022-09-04T14:48:19.496344Z",
"structure_string": "Al2 H4 Pb6 O2 F18\n1.0\n5.727277 0.000000 0.000000\n-0.035277 5.952485 0.000000\n-0.913193 -1.972401 12.731335\nAl H Pb O F\n2 4 6 2 18\ndirect\n0.205654 0.382493 0.690965 Al\n0.794346 0.617507 0.309035 Al\n0.404956 0.656909 0.437838 H\n0.595044 0.343091 0.562162 H\n0.176005 0.742939 0.491796 H\n0.823995 0.257061 0.508204 H\n0.692949 0.884213 0.637191 Pb\n0.307051 0.115787 0.362809 Pb\n0.234844 0.950656 0.884596 Pb\n0.765156 0.049344 0.115404 Pb\n0.723564 0.494648 0.881047 Pb\n0.276436 0.505352 0.118953 Pb\n0.341557 0.782440 0.486952 O\n0.658443 0.217560 0.513048 O\n0.952191 0.227406 0.727799 F\n0.047809 0.772594 0.272201 F\n0.269115 0.494749 0.833627 F\n0.730885 0.505251 0.166373 F\n0.146433 0.277064 0.552939 F\n0.853567 0.722936 0.447061 F\n0.482097 0.520549 0.666554 F\n0.517903 0.479451 0.333446 F\n0.383355 0.132248 0.715566 F\n0.616645 0.867752 0.284434 F\n0.039582 0.638997 0.684107 F\n0.960418 0.361003 0.315893 F\n0.501065 0.760010 0.008086 F\n0.498935 0.239990 0.991914 F\n0.997321 0.754843 0.003965 F\n0.002679 0.245157 0.996035 F\n0.701535 0.865443 0.827785 F\n0.298465 0.134557 0.172215 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-O-Pb",
"density": 6.4089401633547185,
"density_atomic": 0.07372750452311318,
"volume": 434.03069460961035,
"volume_molar": 8.168106053436397,
"formula_full": "Al2 H4 Pb6 O2 F18",
"formula_reduced": "AlH2Pb3OF9",
"formula_anonymous": "ABC2D3E9",
"energy": -174.40583118,
"energy_per_atom": -5.450182224375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.71583118,
"band_gap": 4.6703,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.038258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.355000Z",
"spacegroup": 2
},
{
"id": "mp-1174541",
"created_at": "2022-09-04T14:48:31.240330Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.020648 0.000000 0.000000\n-0.137793 5.057058 0.000000\n-0.671471 -0.021730 16.719635\nLi Mn Co O\n8 2 4 14\ndirect\n0.714651 0.929131 0.427906 Li\n0.139564 0.787418 0.284847 Li\n0.564674 0.645662 0.142815 Li\n0.000000 0.500000 0.000000 Li\n0.435326 0.354338 0.857185 Li\n0.860436 0.212582 0.715153 Li\n0.285349 0.070869 0.572094 Li\n0.500000 0.000000 0.000000 Li\n0.793761 0.572380 0.573042 Mn\n0.206239 0.427620 0.426958 Mn\n0.636592 0.279285 0.282468 Co\n0.067377 0.141579 0.135958 Co\n0.932623 0.858421 0.864042 Co\n0.363408 0.720715 0.717532 Co\n0.219896 0.732431 0.499467 O\n0.641301 0.587019 0.353570 O\n0.113537 0.429457 0.211654 O\n0.514014 0.310664 0.076731 O\n0.958252 0.147145 0.920121 O\n0.359897 0.014785 0.787299 O\n0.829530 0.875278 0.644534 O\n0.170470 0.124722 0.355466 O\n0.640103 0.985215 0.212701 O\n0.041748 0.852855 0.079879 O\n0.485986 0.689336 0.923269 O\n0.886463 0.570543 0.788346 O\n0.358699 0.412981 0.646430 O\n0.780104 0.267569 0.500533 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.064372736453647,
"density_atomic": 0.10963095192219989,
"volume": 255.4023248823957,
"volume_molar": 5.493102681689419,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.72092903,
"energy_per_atom": -6.490033179642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -162.21492903,
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"updated_at": "2021-11-28T01:40:01.379000Z",
"spacegroup": 2
}
]
}