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{
"id": "mp-686372",
"created_at": "2022-09-04T14:46:18.215046Z",
"structure_string": "Na34 Pd30 F96\n1.0\n6.529708 -0.071681 -2.065721\n-0.948170 6.044373 -3.262108\n0.171506 1.232894 59.447929\nNa Pd F\n34 30 96\ndirect\n0.497589 0.237851 0.874299 Na\n0.491411 0.756502 0.874255 Na\n0.000239 0.500250 0.625063 Na\n0.001130 0.001662 0.562844 Na\n0.499403 0.240469 0.749832 Na\n0.500167 0.759333 0.750111 Na\n0.998885 0.498475 0.937085 Na\n0.996961 0.489648 0.873307 Na\n0.499839 0.240701 0.624950 Na\n0.500609 0.759895 0.625225 Na\n0.998933 0.998442 0.812212 Na\n0.999056 0.499731 0.812282 Na\n0.000770 0.501251 0.312812 Na\n0.999788 0.499718 0.749928 Na\n0.508742 0.243685 0.500718 Na\n0.502333 0.761795 0.500660 Na\n0.999958 -0.000004 0.687483 Na\n-0.000012 0.499851 0.687482 Na\n0.506242 0.241706 0.375250 Na\n0.494716 0.759127 0.374968 Na\n0.000945 0.500524 0.562756 Na\n0.002973 0.510404 0.501703 Na\n0.506009 0.242287 0.250344 Na\n0.500666 0.760040 0.250312 Na\n0.999291 0.506066 0.999811 Na\n0.001048 0.500846 0.437815 Na\n0.000537 0.500851 0.375179 Na\n0.493858 0.238841 0.124424 Na\n0.499190 0.758304 0.124867 Na\n0.000492 0.500351 0.250852 Na\n0.499269 0.240051 0.999764 Na\n0.499837 0.759400 0.000016 Na\n0.999665 0.493203 0.124131 Na\n0.999493 0.999100 0.062310 Na\n0.000973 0.002169 0.875300 Pd\n-0.000278 -0.000259 0.749926 Pd\n0.476580 0.741167 0.933551 Pd\n0.524127 0.259498 0.941585 Pd\n-0.000044 0.000184 0.625064 Pd\n0.476125 0.732977 0.808450 Pd\n0.524514 0.267472 0.816634 Pd\n-0.000585 0.998014 0.499735 Pd\n0.999403 0.998972 0.937315 Pd\n0.476587 0.733571 0.683523 Pd\n0.523891 0.266690 0.691541 Pd\n0.000189 0.000307 0.375076 Pd\n0.475787 0.732648 0.558457 Pd\n0.523511 0.267007 0.566483 Pd\n0.000263 0.000569 0.312593 Pd\n0.998407 -0.000589 0.249633 Pd\n0.475727 0.739363 0.433420 Pd\n0.523605 0.259910 0.441497 Pd\n0.001495 0.001844 0.125282 Pd\n0.475415 0.738461 0.308340 Pd\n0.523745 0.260925 0.316512 Pd\n-0.000086 0.998333 0.000003 Pd\n0.000631 0.001287 0.437855 Pd\n0.475667 0.733697 0.183456 Pd\n0.524238 0.266436 0.191496 Pd\n0.476589 0.726827 0.058536 Pd\n0.524274 0.273300 0.066582 Pd\n-0.000049 0.500709 0.187589 Pd\n0.999913 0.999837 0.187341 Pd\n-0.000276 0.498872 0.062257 Pd\n0.116844 0.723998 0.983204 F\n0.116314 0.138948 0.982183 F\n0.173202 0.721840 0.928632 F\n0.223575 0.245855 0.938944 F\n0.121899 0.143987 0.858788 F\n0.119118 0.727885 0.858972 F\n0.545254 0.898199 0.972982 F\n0.176348 0.712956 0.803434 F\n0.393687 0.574006 0.894232 F\n0.228707 0.253391 0.813594 F\n0.609096 0.425693 0.981170 F\n0.455183 0.104471 0.902356 F\n0.122802 0.145525 0.733877 F\n0.120534 0.727542 0.733765 F\n0.548512 0.894343 0.848082 F\n0.176217 0.712443 0.678282 F\n0.394338 0.573044 0.769131 F\n0.228732 0.252412 0.688379 F\n0.777140 0.754866 0.936247 F\n0.608517 0.430596 0.856276 F\n0.828142 0.279158 0.946622 F\n0.450354 0.105249 0.777245 F\n0.122924 0.145851 0.608958 F\n0.120645 0.727912 0.608829 F\n0.881868 0.276513 0.891665 F\n0.882558 0.861998 0.893108 F\n0.549773 0.894885 0.722826 F\n0.175419 0.711647 0.553120 F\n0.393996 0.572682 0.644086 F\n0.227766 0.252623 0.563383 F\n0.771902 0.747112 0.811526 F\n0.605874 0.427126 0.730869 F\n0.825347 0.288648 0.821968 F\n0.450351 0.105152 0.652181 F\n0.118147 0.723216 0.483319 F\n0.117822 0.138289 0.481942 F\n0.877151 0.854250 0.766062 F\n0.879484 0.272266 0.766193 F\n0.550162 0.894724 0.597792 F\n0.171767 0.720512 0.428385 F\n0.391921 0.569858 0.518854 F\n0.222855 0.245316 0.438763 F\n0.771265 0.747599 0.686622 F\n0.605343 0.426607 0.605777 F\n0.823320 0.287472 0.696695 F\n0.450314 0.105651 0.526873 F\n0.116650 0.724075 0.358553 F\n0.116768 0.137227 0.356847 F\n0.877060 0.854348 0.641094 F\n0.879268 0.272254 0.641205 F\n0.545227 0.895878 0.472662 F\n0.171233 0.719453 0.303302 F\n0.390840 0.570661 0.393818 F\n0.223401 0.246772 0.313854 F\n0.771541 0.746881 0.561496 F\n0.606460 0.426036 0.480795 F\n0.823114 0.287013 0.571542 F\n0.454918 0.104243 0.401993 F\n0.112643 0.718036 0.231903 F\n0.115354 0.138135 0.231715 F\n0.878195 0.856006 0.516272 F\n0.881028 0.272296 0.516058 F\n0.544748 0.894649 0.347781 F\n0.169027 0.712503 0.178183 F\n0.389266 0.571944 0.268673 F\n0.222914 0.254952 0.188925 F\n0.776348 0.753435 0.436088 F\n0.608415 0.428909 0.356051 F\n0.826999 0.278462 0.446386 F\n0.454284 0.103069 0.276988 F\n0.112916 0.719669 0.106823 F\n0.118351 0.145703 0.108501 F\n0.883429 0.863084 0.393212 F\n0.883393 0.276226 0.391511 F\n0.543173 0.894348 0.222970 F\n0.172566 0.706581 0.053455 F\n0.390306 0.573284 0.143742 F\n0.223766 0.262880 0.063947 F\n0.775843 0.752553 0.310962 F\n0.609631 0.430233 0.231254 F\n0.827711 0.279837 0.321530 F\n0.456845 0.103095 0.152044 F\n0.884093 0.862112 0.267950 F\n0.884109 0.275642 0.266623 F\n0.545608 0.894276 0.097981 F\n0.391306 0.569534 0.018930 F\n0.777118 0.745736 0.186051 F\n0.610861 0.429512 0.106305 F\n0.830959 0.287500 0.196797 F\n0.455290 0.108029 0.027236 F\n0.884515 0.859379 0.142835 F\n0.887472 0.282673 0.143428 F\n0.777100 0.737167 0.061198 F\n0.828415 0.293759 0.071666 F\n0.880571 0.855129 0.016655 F\n0.886092 0.279957 0.017939 F\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Na",
"Pd",
"F"
],
"chemical_system": "F-Na-Pd",
"density": 4.0571146375871,
"density_atomic": 0.06742214236474744,
"volume": 2373.107622929201,
"volume_molar": 8.931992589942908,
"formula_full": "Na34 Pd30 F96",
"formula_reduced": "Na17Pd15F48",
"formula_anonymous": "A15B17C48",
"energy": -725.7551649699999,
"energy_per_atom": -4.5359697810625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.40316497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5149181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.300000Z",
"spacegroup": 1
},
{
"id": "mp-778470",
"created_at": "2022-09-04T14:45:31.676748Z",
"structure_string": "Mn64 O96\n1.0\n8.495541 0.000000 0.000000\n0.000000 8.495541 0.000000\n0.000000 0.000000 26.161676\nMn O\n64 96\ndirect\n0.998065 0.248331 0.454025 Mn\n0.990590 0.251585 0.126137 Mn\n0.990143 0.234829 0.791564 Mn\n0.124227 0.867880 0.082750 Mn\n0.132120 0.875773 0.417250 Mn\n0.129362 0.870638 0.750000 Mn\n0.125362 0.125362 0.000000 Mn\n0.125761 0.623092 0.500873 Mn\n0.126595 0.619571 0.163842 Mn\n0.122941 0.620088 0.830575 Mn\n0.123092 0.374239 0.250873 Mn\n0.120088 0.377059 0.580575 Mn\n0.119571 0.373405 0.913842 Mn\n0.265171 0.490143 0.041564 Mn\n0.248415 0.490590 0.376137 Mn\n0.251669 0.498065 0.704025 Mn\n0.248331 0.998065 0.545975 Mn\n0.234829 0.990143 0.208436 Mn\n0.251585 0.990590 0.873863 Mn\n0.380429 0.873405 0.336158 Mn\n0.379912 0.877059 0.669425 Mn\n0.376908 0.874239 0.999127 Mn\n0.373405 0.119571 0.086158 Mn\n0.377059 0.120088 0.419425 Mn\n0.374638 0.625362 0.250000 Mn\n0.374239 0.123092 0.749127 Mn\n0.370638 0.370638 0.500000 Mn\n0.375773 0.367880 0.167250 Mn\n0.367880 0.375773 0.832750 Mn\n0.509410 0.751585 0.123863 Mn\n0.509857 0.734829 0.458436 Mn\n0.501935 0.748331 0.795975 Mn\n0.498065 0.251669 0.295975 Mn\n0.490590 0.248415 0.623863 Mn\n0.490143 0.265171 0.958436 Mn\n0.632120 0.624227 0.332750 Mn\n0.624227 0.632120 0.667250 Mn\n0.629362 0.629362 0.000000 Mn\n0.625761 0.876908 0.249127 Mn\n0.625362 0.374638 0.750000 Mn\n0.626595 0.880429 0.586158 Mn\n0.622941 0.879912 0.919425 Mn\n0.620088 0.122941 0.169425 Mn\n0.623092 0.125761 0.499127 Mn\n0.619571 0.126595 0.836158 Mn\n0.748415 0.009410 0.373863 Mn\n0.765171 0.009857 0.708436 Mn\n0.751669 0.001935 0.045975 Mn\n0.748331 0.501935 0.204025 Mn\n0.734829 0.509857 0.541564 Mn\n0.751585 0.509410 0.876137 Mn\n0.879912 0.622941 0.080575 Mn\n0.880429 0.626595 0.413842 Mn\n0.876908 0.625761 0.750873 Mn\n0.874239 0.376908 0.000873 Mn\n0.877059 0.379912 0.330575 Mn\n0.873405 0.380429 0.663842 Mn\n0.874638 0.874638 0.500000 Mn\n0.870638 0.129362 0.250000 Mn\n0.875773 0.132120 0.582750 Mn\n0.867880 0.124227 0.917250 Mn\n0.009857 0.765171 0.291564 Mn\n0.009410 0.748415 0.626137 Mn\n0.001935 0.751669 0.954025 Mn\n0.114591 0.638583 0.079232 O\n0.114321 0.639037 0.424098 O\n0.115618 0.632527 0.753734 O\n0.106060 0.387237 0.323005 O\n0.102956 0.397445 0.653513 O\n0.118725 0.356300 0.996541 O\n0.143700 0.618725 0.246541 O\n0.112763 0.606060 0.573005 O\n0.102555 0.602956 0.903513 O\n0.138432 0.888962 0.003721 O\n0.156015 0.856255 0.344722 O\n0.156487 0.858384 0.675432 O\n0.096952 0.148757 0.579525 O\n0.094457 0.140886 0.245395 O\n0.096902 0.133370 0.915047 O\n0.143745 0.843985 0.155278 O\n0.111038 0.861568 0.496279 O\n0.141616 0.843513 0.824568 O\n0.133370 0.096902 0.084953 O\n0.148757 0.096952 0.420475 O\n0.140886 0.094457 0.754605 O\n0.132527 0.384382 0.503734 O\n0.139037 0.385679 0.174098 O\n0.138583 0.385409 0.829232 O\n0.360963 0.885679 0.075902 O\n0.361417 0.885409 0.420768 O\n0.367473 0.884382 0.746266 O\n0.366630 0.596902 0.165047 O\n0.359114 0.594457 0.495395 O\n0.351243 0.596952 0.829525 O\n0.356255 0.343985 0.094722 O\n0.358384 0.343513 0.425432 O\n0.388962 0.361568 0.753721 O\n0.405543 0.640886 0.004605 O\n0.403098 0.633370 0.334953 O\n0.403048 0.648757 0.670475 O\n0.361568 0.388962 0.246279 O\n0.343513 0.358384 0.574568 O\n0.343985 0.356255 0.905278 O\n0.397445 0.102956 0.346487 O\n0.387237 0.106060 0.676995 O\n0.356300 0.118725 0.003459 O\n0.381275 0.856300 0.253459 O\n0.393940 0.887237 0.926995 O\n0.397044 0.897445 0.596487 O\n0.384382 0.132527 0.496266 O\n0.385409 0.138583 0.170768 O\n0.385679 0.139037 0.825902 O\n0.614321 0.860963 0.325902 O\n0.614591 0.861417 0.670768 O\n0.615618 0.867473 0.996266 O\n0.602956 0.102555 0.096487 O\n0.606060 0.112763 0.426995 O\n0.618725 0.143700 0.753459 O\n0.643700 0.881275 0.503459 O\n0.612763 0.893940 0.176995 O\n0.602555 0.897044 0.846487 O\n0.656487 0.641616 0.074568 O\n0.656015 0.643745 0.405278 O\n0.638432 0.611038 0.746279 O\n0.596952 0.351243 0.170475 O\n0.594457 0.359114 0.504605 O\n0.596902 0.366630 0.834953 O\n0.611038 0.638432 0.253721 O\n0.643745 0.656015 0.594722 O\n0.641616 0.656487 0.925432 O\n0.648757 0.403048 0.329525 O\n0.633370 0.403098 0.665047 O\n0.640886 0.405543 0.995395 O\n0.632527 0.115618 0.246266 O\n0.639037 0.114321 0.575902 O\n0.638583 0.114591 0.920768 O\n0.861417 0.614591 0.329232 O\n0.860963 0.614321 0.674098 O\n0.867473 0.615618 0.003734 O\n0.859114 0.905543 0.254605 O\n0.866630 0.903098 0.584953 O\n0.851243 0.903048 0.920475 O\n0.856255 0.156015 0.655278 O\n0.858384 0.156487 0.324568 O\n0.888962 0.138432 0.996279 O\n0.903048 0.851243 0.079525 O\n0.903098 0.866630 0.415047 O\n0.905543 0.859114 0.745395 O\n0.843513 0.141616 0.175432 O\n0.861568 0.111038 0.503721 O\n0.843985 0.143745 0.844722 O\n0.887237 0.393940 0.073005 O\n0.897445 0.397044 0.403513 O\n0.856300 0.381275 0.746541 O\n0.881275 0.643700 0.496541 O\n0.897044 0.602555 0.153513 O\n0.893940 0.612763 0.823005 O\n0.884382 0.367473 0.253734 O\n0.885409 0.361417 0.579232 O\n0.885679 0.360963 0.924098 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.442862197149812,
"density_atomic": 0.08473685467648083,
"volume": 1888.1984776384302,
"volume_molar": 7.106873134472712,
"formula_full": "Mn64 O96",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -1370.9841826799998,
"energy_per_atom": -8.56865114175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -1198.28018268,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 255.9967776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.790000Z",
"spacegroup": 92
},
{
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{
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{
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]
}