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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,
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"energy_uncorrected": -681.40316497,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.5149181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.300000Z",
"spacegroup": 1
},
{
"id": "mp-699208",
"created_at": "2022-09-04T14:46:03.777680Z",
"structure_string": "Al12 S18\n1.0\n6.846731 0.000000 0.000000\n3.173885 6.375483 0.000000\n2.309378 1.584307 21.868676\nAl S\n12 18\ndirect\n0.574646 0.561166 0.161257 Al\n0.610379 0.488460 0.711767 Al\n0.899624 0.759606 0.267859 Al\n0.628599 0.093449 0.109847 Al\n0.509601 0.508150 0.536867 Al\n0.181007 0.417273 0.221197 Al\n0.672058 0.036592 0.675765 Al\n0.170077 0.693398 0.732780 Al\n0.103721 0.148417 0.178071 Al\n0.437218 0.136489 0.988615 Al\n0.668851 0.270795 0.330318 Al\n0.993940 0.600390 0.601637 Al\n0.483965 0.857660 0.651891 S\n0.495922 0.368460 0.634796 S\n0.880037 0.985473 0.182424 S\n0.762788 0.052931 0.014270 S\n0.457146 0.518550 0.261843 S\n0.974303 0.417504 0.693541 S\n0.133944 0.258124 0.956372 S\n0.644606 0.495827 0.393976 S\n0.776788 0.935027 0.351343 S\n0.372550 0.433868 0.121971 S\n0.181570 0.570867 0.510977 S\n0.911325 0.461311 0.124323 S\n0.656746 0.130978 0.771803 S\n0.632576 0.767303 0.564498 S\n0.018831 0.878508 0.639918 S\n0.413445 0.915695 0.125727 S\n0.797192 0.333223 0.474182 S\n0.956548 0.904506 0.806044 S\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Al",
"S"
],
"chemical_system": "Al-S",
"density": 1.5672208424306977,
"density_atomic": 0.03142696248638772,
"volume": 954.5943236796813,
"volume_molar": 19.16233795298681,
"formula_full": "Al12 S18",
"formula_reduced": "Al2S3",
"formula_anonymous": "A2B3",
"energy": -145.31096921,
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"updated_at": "2021-11-28T01:37:19.482000Z",
"spacegroup": 1
},
{
"id": "mp-766009",
"created_at": "2022-09-04T14:46:04.001743Z",
"structure_string": "Y11 Tm5 O24\n1.0\n9.198471 0.000000 0.000000\n-3.064396 8.672535 0.000000\n-3.063828 -4.327974 7.515728\nY Tm O\n11 5 24\ndirect\n0.750261 0.782304 0.032564 Y\n0.497583 0.999492 0.999387 Y\n0.034096 0.249527 0.281851 Y\n0.218305 0.467323 0.751340 Y\n0.718185 0.967884 0.749186 Y\n0.001595 0.999976 0.501246 Y\n0.250463 0.719234 0.466987 Y\n0.000508 0.501324 0.999825 Y\n0.748654 0.282021 0.532507 Y\n0.500282 0.499206 0.498581 Y\n0.780246 0.532029 0.249506 Y\n0.465837 0.749758 0.216074 Tm\n0.283355 0.032741 0.249060 Tm\n0.531902 0.249562 0.782468 Tm\n0.968096 0.751250 0.718653 Tm\n0.250495 0.216312 0.966950 Tm\n0.273188 0.512097 0.543046 O\n0.468002 0.729585 0.959882 O\n0.726771 0.761729 0.272186 O\n0.225878 0.957316 0.968471 O\n0.012018 0.546061 0.772043 O\n0.511080 0.739700 0.465175 O\n0.230152 0.773243 0.237831 O\n0.034924 0.987763 0.260617 O\n0.742442 0.728580 0.770223 O\n0.957492 0.227535 0.488799 O\n0.242411 0.468219 0.014327 O\n0.457709 0.971890 0.728885 O\n0.756142 0.527628 0.985395 O\n0.041716 0.770878 0.514221 O\n0.539165 0.028923 0.270275 O\n0.262311 0.269093 0.226465 O\n0.770460 0.230332 0.761495 O\n0.972487 0.012665 0.743016 O\n0.989036 0.458192 0.228238 O\n0.484621 0.256348 0.530634 O\n0.273635 0.238940 0.731054 O\n0.770335 0.042465 0.031453 O\n0.730138 0.490742 0.459847 O\n0.528023 0.270131 0.040239 O\n",
"nsites": 40,
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"elements": [
"Y",
"Tm",
"O"
],
"chemical_system": "O-Tm-Y",
"density": 6.111447501792335,
"density_atomic": 0.06671557483747768,
"volume": 599.5601491472104,
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"formula_full": "Y11 Tm5 O24",
"formula_reduced": "Y11Tm5O24",
"formula_anonymous": "A5B11C24",
"energy": -372.50322964,
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"updated_at": "2021-11-28T01:37:16.789000Z",
"spacegroup": 1
},
{
"id": "mp-779588",
"created_at": "2022-09-04T14:46:04.815832Z",
"structure_string": "Li4 Cu8 P4 O16\n1.0\n5.567499 0.000000 0.000000\n0.129071 6.261751 0.000000\n0.120295 0.168818 10.244601\nLi Cu P O\n4 8 4 16\ndirect\n0.146856 0.007762 0.250769 Li\n0.153777 0.998298 0.749687 Li\n0.327339 0.247369 0.504923 Li\n0.684154 0.248140 0.753565 Li\n0.341183 0.274740 0.988989 Cu\n0.654332 0.282313 0.255647 Cu\n0.750080 0.510905 0.012247 Cu\n0.750862 0.507730 0.510483 Cu\n0.646122 0.702014 0.271892 Cu\n0.655288 0.707432 0.776247 Cu\n0.369794 0.732794 0.498201 Cu\n0.367448 0.718530 0.989575 Cu\n0.849919 0.005079 0.999606 P\n0.842159 0.012852 0.502515 P\n0.177519 0.491355 0.740120 P\n0.178371 0.501650 0.250785 P\n0.839185 0.011562 0.350825 O\n0.103171 0.014042 0.554637 O\n0.843488 0.001872 0.848286 O\n0.110253 0.001004 0.053080 O\n0.689547 0.207235 0.556233 O\n0.707921 0.207429 0.049640 O\n0.322207 0.288153 0.788006 O\n0.303735 0.296275 0.308216 O\n0.170161 0.498859 0.099886 O\n0.917226 0.503753 0.306747 O\n0.179576 0.496034 0.588682 O\n0.914557 0.479999 0.793390 O\n0.294060 0.716189 0.294426 O\n0.292391 0.703668 0.789274 O\n0.709546 0.812401 0.560661 O\n0.707768 0.812566 0.060171 O\n",
"nsites": 32,
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"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.258943253691291,
"density_atomic": 0.08959813882128491,
"volume": 357.15027589834364,
"volume_molar": 6.721278856039565,
"formula_full": "Li4 Cu8 P4 O16",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -200.63375863,
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"updated_at": "2021-11-28T01:37:20.641000Z",
"spacegroup": 1
},
{
"id": "mp-756734",
"created_at": "2022-09-04T14:46:06.451664Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.062763 0.006542 5.176848\n8.898837 -0.187179 0.134908\n-0.142835 6.802836 0.008576\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.756202 0.086972 0.270536 Na\n0.254578 0.244810 0.984503 Na\n0.746415 0.746391 0.510751 Na\n0.749855 0.747745 0.000640 Na\n0.227467 0.290574 0.451552 Li\n0.235165 0.895260 0.736351 Li\n0.226221 0.644285 0.254455 Mn\n0.785570 0.361134 0.741342 Mn\n0.722251 0.414114 0.248207 P\n0.294745 0.586710 0.748268 P\n0.716351 0.045468 0.752098 C\n0.267506 0.949240 0.264952 C\n0.288758 0.094315 0.266677 O\n0.965319 0.060155 0.758752 O\n0.562614 0.162456 0.732618 O\n0.798629 0.321497 0.057653 O\n0.835891 0.325945 0.423011 O\n0.419592 0.425602 0.266706 O\n0.184610 0.425545 0.728529 O\n0.826114 0.575796 0.249138 O\n0.595544 0.571409 0.746582 O\n0.207142 0.687640 0.576428 O\n0.204028 0.674321 0.939428 O\n0.473127 0.860620 0.262368 O\n0.042279 0.887691 0.264957 O\n0.614025 0.914310 0.763497 O\n",
"nsites": 26,
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"elements": [
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"Li",
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"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7871009146027435,
"density_atomic": 0.08301515777522572,
"volume": 313.1958150389639,
"volume_molar": 7.254266475413712,
"formula_full": "Na4 Li2 Mn2 P2 C2 O14",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -187.89162858,
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"updated_at": "2021-11-28T01:37:18.797000Z",
"spacegroup": 1
},
{
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{
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{
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{
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"volume": 1653.6144099929397,
"volume_molar": 9.958298739741835,
"formula_full": "Ca50 O50",
"formula_reduced": "CaO",
"formula_anonymous": "AB",
"energy": -648.7421519100001,
"energy_per_atom": -6.487421519100001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -614.39215191,
"band_gap": 2.4878,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.859000Z",
"spacegroup": 1
}
]
}