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{
"id": "mp-15734",
"created_at": "2022-09-04T14:48:13.568669Z",
"structure_string": "K4 Mn16 P12 O48\n1.0\n6.449438 0.000000 0.000000\n0.000000 10.029314 0.000000\n0.000000 0.000000 16.889587\nK Mn P O\n4 16 12 48\ndirect\n0.500000 0.788170 0.035527 K\n0.000000 0.711830 0.535527 K\n0.000000 0.288170 0.464473 K\n0.500000 0.211830 0.964473 K\n0.252340 0.247281 0.201357 Mn\n0.752340 0.252719 0.701357 Mn\n0.747660 0.247281 0.201357 Mn\n0.747660 0.752719 0.798643 Mn\n0.500000 0.476765 0.361162 Mn\n0.500000 0.523235 0.638838 Mn\n0.000000 0.976765 0.138838 Mn\n0.000000 0.023235 0.861162 Mn\n0.500000 0.040497 0.403982 Mn\n0.500000 0.959503 0.596018 Mn\n0.000000 0.540497 0.096018 Mn\n0.000000 0.459503 0.903982 Mn\n0.252340 0.752719 0.798643 Mn\n0.247660 0.747281 0.298643 Mn\n0.247660 0.252719 0.701357 Mn\n0.752340 0.747281 0.298643 Mn\n0.500000 0.715982 0.463906 P\n0.500000 0.284018 0.536094 P\n0.000000 0.215982 0.036094 P\n0.000000 0.784018 0.963906 P\n0.000000 0.458131 0.285686 P\n0.000000 0.541869 0.714314 P\n0.500000 0.958131 0.214314 P\n0.500000 0.459136 0.831530 P\n0.500000 0.041869 0.785686 P\n0.000000 0.959136 0.668470 P\n0.500000 0.540864 0.168470 P\n0.000000 0.040864 0.331530 P\n0.500000 0.869524 0.478005 O\n0.500000 0.130476 0.521995 O\n0.000000 0.369524 0.021995 O\n0.000000 0.630476 0.978005 O\n0.801878 0.591814 0.673131 O\n0.801878 0.408186 0.326869 O\n0.698122 0.091814 0.826869 O\n0.698122 0.908186 0.173131 O\n0.198122 0.408186 0.326869 O\n0.198122 0.591814 0.673131 O\n0.301878 0.908186 0.173131 O\n0.301878 0.091814 0.826869 O\n0.306682 0.327392 0.586104 O\n0.306682 0.672608 0.413896 O\n0.193318 0.827392 0.913896 O\n0.193318 0.172608 0.086104 O\n0.693318 0.672608 0.413896 O\n0.693318 0.327392 0.586104 O\n0.806682 0.172608 0.086104 O\n0.195372 0.916664 0.623373 O\n0.806682 0.827392 0.913896 O\n0.500000 0.648138 0.544835 O\n0.000000 0.851862 0.044835 O\n0.000000 0.148138 0.955165 O\n0.000000 0.112077 0.246500 O\n0.000000 0.887923 0.753500 O\n0.500000 0.612077 0.253500 O\n0.500000 0.387923 0.746500 O\n0.500000 0.893261 0.300481 O\n0.500000 0.106739 0.699519 O\n0.000000 0.393261 0.199519 O\n0.000000 0.606739 0.800481 O\n0.500000 0.613898 0.815623 O\n0.500000 0.386102 0.184377 O\n0.000000 0.113898 0.684377 O\n0.000000 0.886102 0.315623 O\n0.500000 0.886780 0.775314 O\n0.500000 0.113220 0.224686 O\n0.000000 0.386780 0.724686 O\n0.000000 0.613220 0.275314 O\n0.695372 0.416664 0.876627 O\n0.695372 0.583336 0.123373 O\n0.804628 0.916664 0.623373 O\n0.804628 0.083336 0.376627 O\n0.304628 0.583336 0.123373 O\n0.304628 0.416664 0.876627 O\n0.195372 0.083336 0.376627 O\n0.500000 0.351862 0.455165 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.3060381585651335,
"density_atomic": 0.07322811525637624,
"volume": 1092.4765675030003,
"volume_molar": 8.223809583130885,
"formula_full": "K4 Mn16 P12 O48",
"formula_reduced": "KMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -658.64418222,
"energy_per_atom": -8.23305227775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -598.98018222,
"band_gap": 3.3331000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9991337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.928000Z",
"spacegroup": 58
},
{
"id": "mp-1177599",
"created_at": "2022-09-04T14:48:14.411160Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.504272 0.000000 0.000000\n-0.124447 8.896229 0.000000\n-0.411839 -0.136256 12.269822\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.999097 0.998744 0.998735 Li\n0.986515 0.894798 0.251962 Li\n0.995841 0.998713 0.504532 Li\n0.004769 0.103803 0.745083 Li\n0.709385 0.192144 0.049673 Li\n0.714986 0.807960 0.547193 Li\n0.494866 0.495786 0.999072 Li\n0.496967 0.602301 0.251444 Li\n0.493654 0.504523 0.501908 Li\n0.496658 0.399443 0.754277 Li\n0.289029 0.194425 0.452116 Li\n0.283765 0.804654 0.942159 Li\n0.710510 0.009471 0.357476 Mn\n0.289057 0.996994 0.641473 Mn\n0.210762 0.495858 0.353413 Mn\n0.211301 0.502311 0.853413 Mn\n0.784814 0.499366 0.144273 V\n0.787125 0.501842 0.644102 V\n0.715463 0.994426 0.857484 V\n0.282324 0.000785 0.142015 V\n0.994985 0.198478 0.249220 P\n0.001263 0.803000 0.749362 P\n0.851959 0.642928 0.395362 P\n0.846213 0.355079 0.894507 P\n0.650246 0.851544 0.104217 P\n0.650333 0.148914 0.602162 P\n0.493938 0.296714 0.248719 P\n0.497723 0.704139 0.748257 P\n0.355529 0.855068 0.399048 P\n0.353318 0.142667 0.896103 P\n0.157095 0.643501 0.104732 P\n0.155289 0.358257 0.605437 P\n0.989597 0.584783 0.107741 O\n0.991854 0.423662 0.608002 O\n0.920494 0.091000 0.335851 O\n0.930527 0.914976 0.834171 O\n0.872745 0.294181 0.188117 O\n0.873560 0.705251 0.690431 O\n0.868389 0.816656 0.409756 O\n0.853387 0.180202 0.909237 O\n0.755814 0.594653 0.291402 O\n0.748328 0.937121 0.018664 O\n0.751616 0.589646 0.492004 O\n0.752397 0.403901 0.791788 O\n0.749715 0.059776 0.518341 O\n0.728634 0.901584 0.214743 O\n0.749103 0.409546 0.992634 O\n0.721491 0.098126 0.712505 O\n0.653743 0.678008 0.089443 O\n0.660570 0.321205 0.586849 O\n0.611447 0.207457 0.316441 O\n0.621369 0.799632 0.811081 O\n0.565965 0.404032 0.163215 O\n0.568111 0.591716 0.664614 O\n0.533291 0.898249 0.409818 O\n0.526257 0.092614 0.908579 O\n0.474498 0.892471 0.094942 O\n0.472099 0.113305 0.588577 O\n0.418058 0.405660 0.335069 O\n0.423497 0.602108 0.838840 O\n0.377398 0.195601 0.184952 O\n0.381421 0.799238 0.685102 O\n0.355297 0.683640 0.412616 O\n0.359975 0.314477 0.909570 O\n0.276884 0.907865 0.291348 O\n0.253163 0.587981 0.006000 O\n0.274753 0.092249 0.784660 O\n0.257946 0.942725 0.485667 O\n0.254023 0.599725 0.207747 O\n0.257986 0.411271 0.509864 O\n0.251281 0.057707 0.980249 O\n0.251725 0.402979 0.710997 O\n0.146108 0.818254 0.090090 O\n0.135925 0.184637 0.590582 O\n0.123394 0.285061 0.314397 O\n0.127332 0.717596 0.812868 O\n0.062319 0.085908 0.163738 O\n0.065748 0.910917 0.659848 O\n0.019185 0.581407 0.393676 O\n0.016807 0.410605 0.894243 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9452396892016113,
"density_atomic": 0.0861804244563683,
"volume": 928.285054345522,
"volume_molar": 6.987829078341228,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.64631441,
"energy_per_atom": -7.583078930125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -560.19831441,
"band_gap": 0.3268000000000004,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:45.200000Z",
"spacegroup": 1
},
{
"id": "mp-759943",
"created_at": "2022-09-04T14:48:04.524766Z",
"structure_string": "Al32 O48\n1.0\n5.658037 0.000000 0.000000\n0.000000 5.656882 0.000000\n0.000000 5.310322 23.677879\nAl O\n32 48\ndirect\n0.246962 0.308490 0.208956 Al\n0.264564 0.037138 0.958768 Al\n0.234227 0.177423 0.079150 Al\n0.233954 0.670162 0.080062 Al\n0.246962 0.691510 0.291044 Al\n0.234227 0.822577 0.420850 Al\n0.233954 0.329838 0.419938 Al\n0.250057 0.376951 0.623373 Al\n0.264564 0.962862 0.541232 Al\n0.253959 0.500000 0.750000 Al\n0.250057 0.623049 0.876627 Al\n0.007914 0.850501 0.669544 Al\n0.007914 0.149499 0.830456 Al\n0.992086 0.850501 0.169544 Al\n0.992086 0.149499 0.330456 Al\n0.735436 0.962862 0.041232 Al\n0.749943 0.623049 0.376627 Al\n0.753038 0.308490 0.708956 Al\n0.766046 0.329838 0.919938 Al\n0.766046 0.670162 0.580062 Al\n0.735436 0.037138 0.458768 Al\n0.753038 0.691510 0.791044 Al\n0.746041 0.500000 0.250000 Al\n0.749943 0.376951 0.123373 Al\n0.765773 0.822577 0.920850 Al\n0.765773 0.177423 0.579150 Al\n0.500302 0.152008 0.329684 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500302 0.847992 0.170316 Al\n0.499698 0.152008 0.829684 Al\n0.499698 0.847992 0.670316 Al\n0.270288 0.250720 0.002119 O\n0.269220 0.742841 0.002441 O\n0.247755 0.076765 0.165564 O\n0.247854 0.615640 0.162503 O\n0.270288 0.749280 0.497881 O\n0.269220 0.257159 0.497559 O\n0.254000 0.604713 0.666681 O\n0.254129 0.070614 0.660462 O\n0.254000 0.395287 0.833319 O\n0.254129 0.929386 0.839538 O\n0.247755 0.923235 0.334436 O\n0.247854 0.384360 0.337497 O\n0.022771 0.414361 0.088723 O\n0.991752 0.083229 0.914494 O\n0.006666 0.734369 0.746285 O\n0.006666 0.265631 0.753715 O\n0.008248 0.083229 0.414494 O\n0.022771 0.585639 0.411277 O\n0.008248 0.916771 0.085506 O\n0.993334 0.265631 0.253715 O\n0.977229 0.585639 0.911277 O\n0.991752 0.916771 0.585506 O\n0.977229 0.414361 0.588723 O\n0.993334 0.734369 0.246285 O\n0.730780 0.257159 0.997559 O\n0.745871 0.929386 0.339538 O\n0.752146 0.615640 0.662503 O\n0.752146 0.384360 0.837497 O\n0.730780 0.742841 0.502441 O\n0.746000 0.395287 0.333319 O\n0.752245 0.076765 0.665564 O\n0.745871 0.070614 0.160462 O\n0.729712 0.749280 0.997881 O\n0.752245 0.923235 0.834436 O\n0.729712 0.250720 0.502119 O\n0.746000 0.604713 0.166681 O\n0.500811 0.732612 0.247770 O\n0.519747 0.423483 0.580508 O\n0.526724 0.918241 0.586058 O\n0.519747 0.576517 0.919492 O\n0.500811 0.267388 0.252230 O\n0.473276 0.918241 0.086058 O\n0.480253 0.576517 0.419492 O\n0.473276 0.081759 0.413942 O\n0.499189 0.267388 0.752230 O\n0.499189 0.732612 0.747770 O\n0.526724 0.081759 0.913942 O\n0.480253 0.423483 0.080508 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.5745275396402074,
"density_atomic": 0.10556119240946917,
"volume": 757.854266079925,
"volume_molar": 5.704881332374752,
"formula_full": "Al32 O48",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -628.67381009,
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"updated_at": "2021-11-28T01:38:26.010000Z",
"spacegroup": 13
},
{
"id": "mp-559807",
"created_at": "2022-09-04T14:47:58.266932Z",
"structure_string": "Sb8 Br4 F68\n1.0\n8.657762 0.000000 0.000000\n0.000000 12.154309 0.000000\n0.000000 10.539960 12.215761\nSb Br F\n8 4 68\ndirect\n0.522068 0.533222 0.156597 Sb\n0.977932 0.533222 0.656597 Sb\n0.477932 0.466778 0.843403 Sb\n0.022068 0.466778 0.343403 Sb\n0.502245 0.916707 0.856836 Sb\n0.997755 0.916707 0.356836 Sb\n0.497755 0.083293 0.143164 Sb\n0.002245 0.083293 0.643164 Sb\n0.500000 0.500000 0.500000 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.334682 0.452710 0.155248 F\n0.165318 0.452710 0.655248 F\n0.665318 0.547290 0.844752 F\n0.834682 0.547290 0.344752 F\n0.410211 0.656874 0.169804 F\n0.089789 0.656874 0.669804 F\n0.589789 0.343126 0.830196 F\n0.910211 0.343126 0.330196 F\n0.707077 0.634234 0.133106 F\n0.792923 0.634234 0.633106 F\n0.292923 0.365766 0.866894 F\n0.207077 0.365766 0.366894 F\n0.630446 0.433791 0.120474 F\n0.869554 0.433791 0.620474 F\n0.369554 0.566209 0.879526 F\n0.130446 0.566209 0.379526 F\n0.518986 0.118039 0.734548 F\n0.981014 0.118039 0.234548 F\n0.481014 0.881961 0.265452 F\n0.018986 0.881961 0.765452 F\n0.550571 0.386564 0.309724 F\n0.949429 0.386564 0.809724 F\n0.449429 0.613436 0.690276 F\n0.050571 0.613436 0.190276 F\n0.426933 0.872751 0.771090 F\n0.073067 0.872751 0.271090 F\n0.573067 0.127249 0.228910 F\n0.926933 0.127249 0.728910 F\n0.484042 0.694085 0.989282 F\n0.015958 0.694085 0.489282 F\n0.515958 0.305915 0.010718 F\n0.984042 0.305915 0.510718 F\n0.296808 0.922554 0.894975 F\n0.203192 0.922554 0.394975 F\n0.703192 0.077446 0.105025 F\n0.796808 0.077446 0.605025 F\n0.580156 0.935088 0.957177 F\n0.919844 0.935088 0.457177 F\n0.419844 0.064912 0.042823 F\n0.080156 0.064912 0.542823 F\n0.706695 0.867640 0.845447 F\n0.793305 0.867640 0.345447 F\n0.293305 0.132360 0.154553 F\n0.206695 0.132360 0.654553 F\n0.648315 0.626485 0.453339 F\n0.851685 0.626485 0.953339 F\n0.351685 0.373515 0.546661 F\n0.148315 0.373515 0.046661 F\n0.528509 0.431466 0.633957 F\n0.971491 0.431466 0.133957 F\n0.471491 0.568534 0.366043 F\n0.028509 0.568534 0.866043 F\n0.632651 0.373982 0.522931 F\n0.867349 0.373982 0.022931 F\n0.367349 0.626018 0.477069 F\n0.132651 0.626018 0.977069 F\n0.521314 0.895059 0.462340 F\n0.978686 0.895059 0.962340 F\n0.478686 0.104941 0.537660 F\n0.021314 0.104941 0.037660 F\n0.662516 0.100564 0.423053 F\n0.837484 0.100564 0.923053 F\n0.337484 0.899436 0.576947 F\n0.162516 0.899436 0.076947 F\n0.617295 0.877780 0.613644 F\n0.882705 0.877780 0.113644 F\n0.382705 0.122220 0.386356 F\n0.117295 0.122220 0.886356 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sb",
"Br",
"F"
],
"chemical_system": "Br-F-Sb",
"density": 3.340041628699759,
"density_atomic": 0.062234835155288916,
"volume": 1285.4537141519422,
"volume_molar": 9.676479008859749,
"formula_full": "Sb8 Br4 F68",
"formula_reduced": "Sb2BrF17",
"formula_anonymous": "AB2C17",
"energy": -329.23273894,
"energy_per_atom": -4.11540923675,
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"energy_uncorrected": -297.81673894,
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"updated_at": "2021-11-28T01:38:30.224000Z",
"spacegroup": 14
},
{
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}