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{
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{
"id": "mp-33239",
"created_at": "2022-09-04T14:46:23.574865Z",
"structure_string": "Pu16 S24\n1.0\n-4.149880 4.149880 12.558102\n4.149880 -4.149880 12.558102\n4.149880 4.149880 -12.558102\nPu S\n16 24\ndirect\n0.084751 0.584751 0.500000 Pu\n0.875000 0.245180 0.870180 Pu\n0.345684 0.455862 0.379692 Pu\n0.665249 0.665249 0.000000 Pu\n0.375000 0.004820 0.129820 Pu\n0.076171 0.965992 0.620308 Pu\n0.544138 0.923829 0.889821 Pu\n0.995180 0.125000 0.370180 Pu\n0.334751 0.334751 0.000000 Pu\n0.754820 0.625000 0.629820 Pu\n0.034008 0.654316 0.110179 Pu\n0.415249 0.915249 0.500000 Pu\n0.205862 0.595684 0.879692 Pu\n0.673829 0.794138 0.389821 Pu\n0.404316 0.284008 0.610179 Pu\n0.715992 0.326171 0.120308 Pu\n0.028101 0.924114 0.744829 S\n0.740396 0.491466 0.097953 S\n0.009604 0.607557 0.251069 S\n0.393513 0.642443 0.902047 S\n0.356487 0.758534 0.748931 S\n0.179284 0.283272 0.255171 S\n0.721899 0.966728 0.396013 S\n0.570716 0.325886 0.603987 S\n0.687888 0.596558 0.752594 S\n0.403442 0.156036 0.091331 S\n0.674114 0.278101 0.244829 S\n0.064705 0.312112 0.908669 S\n0.033272 0.429284 0.755171 S\n0.392443 0.643513 0.402047 S\n0.843964 0.935295 0.247406 S\n0.241466 0.990396 0.597953 S\n0.357557 0.259604 0.751069 S\n0.075886 0.820716 0.103987 S\n0.716728 0.971899 0.896013 S\n0.346558 0.937888 0.252594 S\n0.685295 0.093964 0.747406 S\n0.062112 0.314705 0.408669 S\n0.508534 0.606487 0.248931 S\n0.906036 0.653442 0.591331 S\n",
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"formula_full": "Pu16 S24",
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"updated_at": "2021-11-28T01:37:35.413000Z",
"spacegroup": 122
},
{
"id": "mp-1198944",
"created_at": "2022-09-04T14:43:24.183836Z",
"structure_string": "Cs4 P8 H20 O32\n1.0\n7.799491 0.000000 0.000000\n0.000000 9.663845 0.000000\n0.000000 2.519015 11.477633\nCs P H O\n4 8 20 32\ndirect\n0.659879 0.468639 0.252996 Cs\n0.159879 0.031361 0.747004 Cs\n0.340121 0.531361 0.747004 Cs\n0.840121 0.968639 0.252996 Cs\n0.181275 0.331511 0.422793 P\n0.681275 0.168489 0.577207 P\n0.818725 0.668489 0.577207 P\n0.318725 0.831511 0.422793 P\n0.190406 0.292016 0.075589 P\n0.690406 0.207984 0.924411 P\n0.809594 0.707984 0.924411 P\n0.309594 0.792016 0.075589 P\n0.275114 0.556483 0.405379 H\n0.775114 0.943517 0.594621 H\n0.724886 0.443517 0.594621 H\n0.224886 0.056483 0.405379 H\n0.974505 0.315242 0.557141 H\n0.474505 0.184758 0.442859 H\n0.025495 0.684758 0.442859 H\n0.525495 0.815242 0.557141 H\n0.041475 0.307097 0.249122 H\n0.541475 0.192903 0.750878 H\n0.958525 0.692903 0.750878 H\n0.458525 0.807097 0.249122 H\n0.268051 0.511149 0.092828 H\n0.768051 0.988851 0.907172 H\n0.731949 0.488851 0.907172 H\n0.231949 0.011149 0.092828 H\n0.985117 0.342986 0.939437 H\n0.485117 0.157014 0.060563 H\n0.014883 0.657014 0.060563 H\n0.514883 0.842986 0.939437 H\n0.286001 0.198968 0.419010 O\n0.786001 0.301032 0.580990 O\n0.713999 0.801032 0.580990 O\n0.213999 0.698968 0.419010 O\n0.029257 0.352543 0.336716 O\n0.529257 0.147457 0.663284 O\n0.970743 0.647457 0.663284 O\n0.470743 0.852543 0.336716 O\n0.314749 0.456551 0.397881 O\n0.814749 0.043449 0.602119 O\n0.685251 0.543449 0.602119 O\n0.185251 0.956551 0.397881 O\n0.106719 0.326755 0.548695 O\n0.606719 0.173245 0.451305 O\n0.893281 0.673245 0.451305 O\n0.393281 0.826755 0.548695 O\n0.299627 0.159874 0.079698 O\n0.799627 0.340126 0.920302 O\n0.700373 0.840126 0.920302 O\n0.200373 0.659874 0.079698 O\n0.037454 0.262642 0.161041 O\n0.537454 0.237358 0.838959 O\n0.962546 0.737358 0.838959 O\n0.462546 0.762642 0.161041 O\n0.315106 0.408780 0.103075 O\n0.815106 0.091220 0.896925 O\n0.684894 0.591220 0.896925 O\n0.184894 0.908780 0.103075 O\n0.117813 0.350380 0.948926 O\n0.617813 0.149620 0.051074 O\n0.882187 0.649620 0.051074 O\n0.382187 0.850380 0.948926 O\n",
"nsites": 64,
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"elements": [
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"H",
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],
"chemical_system": "Cs-H-O-P",
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"formula_full": "Cs4 P8 H20 O32",
"formula_reduced": "CsP2H5O8",
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"energy": -404.44915027,
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"band_gap": 5.502800000000001,
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"updated_at": "2021-11-28T01:36:20.553000Z",
"spacegroup": 14
},
{
"id": "mp-677467",
"created_at": "2022-09-04T14:43:03.194928Z",
"structure_string": "Rb5 Te3 H4 N1 Cl18\n1.0\n3.707865 -6.422210 0.000000\n3.707865 6.422210 0.000000\n0.000000 0.000000 18.166126\nRb Te H N Cl\n5 3 4 1 18\ndirect\n0.666667 0.333333 0.916793 Rb\n0.333333 0.666667 0.583320 Rb\n0.000000 0.000000 0.749987 Rb\n0.000000 0.000000 0.249893 Rb\n0.666667 0.333333 0.416663 Rb\n0.000000 0.000000 0.000445 Te\n0.666667 0.333333 0.666658 Te\n0.333333 0.666667 0.332888 Te\n0.181495 0.590748 0.102314 H\n0.333333 0.666667 0.026331 H\n0.409252 0.590748 0.102314 H\n0.409252 0.818505 0.102314 H\n0.333333 0.666667 0.083416 N\n0.992813 0.496406 0.748197 Cl\n0.163039 0.326078 0.918548 Cl\n0.163039 0.836961 0.918548 Cl\n0.503594 0.496406 0.748197 Cl\n0.659128 0.829564 0.414698 Cl\n0.829744 0.659488 0.585126 Cl\n0.503594 0.007187 0.748197 Cl\n0.673922 0.836961 0.918548 Cl\n0.170436 0.829564 0.414698 Cl\n0.829744 0.170256 0.585126 Cl\n0.327111 0.163555 0.081865 Cl\n0.496741 0.993482 0.251564 Cl\n0.170436 0.340872 0.414698 Cl\n0.340512 0.170256 0.585126 Cl\n0.836445 0.163555 0.081865 Cl\n0.496741 0.503259 0.251564 Cl\n0.836445 0.672889 0.081865 Cl\n0.006518 0.503259 0.251564 Cl\n",
"nsites": 31,
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"elements": [
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"Te",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Rb-Te",
"density": 2.8143656153714365,
"density_atomic": 0.03583116757541051,
"volume": 865.1685696470034,
"volume_molar": 16.806990024329416,
"formula_full": "Rb5 Te3 H4 N1 Cl18",
"formula_reduced": "Rb5Te3H4NCl18",
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"energy": -114.80104542,
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"spacegroup": 156
},
{
"id": "mp-1350358",
"created_at": "2022-09-04T14:47:40.798777Z",
"structure_string": "Ca12 Co8 N16\n1.0\n8.569227 0.000000 0.000000\n0.000000 8.613421 0.000000\n0.000000 0.000000 11.722066\nCa Co N\n12 8 16\ndirect\n0.387139 0.106827 0.628963 Ca\n0.579792 0.867591 0.835490 Ca\n0.904316 0.902524 0.656941 Ca\n0.404316 0.402524 0.843059 Ca\n0.420208 0.367591 0.164510 Ca\n0.887139 0.606827 0.871037 Ca\n0.595684 0.902524 0.156941 Ca\n0.095684 0.402524 0.343059 Ca\n0.079792 0.367591 0.664510 Ca\n0.920208 0.867591 0.335490 Ca\n0.112861 0.106827 0.128963 Ca\n0.612861 0.606827 0.371037 Ca\n0.934422 0.607627 0.521282 Co\n0.134739 0.423142 0.004932 Co\n0.065578 0.107627 0.478718 Co\n0.565578 0.607627 0.021282 Co\n0.634739 0.923142 0.495068 Co\n0.865261 0.923142 0.995068 Co\n0.434422 0.107627 0.978718 Co\n0.365261 0.423142 0.504932 Co\n0.889517 0.925407 0.134837 N\n0.893158 0.591520 0.383528 N\n0.606842 0.591520 0.883528 N\n0.357067 0.384193 0.643356 N\n0.857067 0.884193 0.856644 N\n0.106842 0.091520 0.616472 N\n0.389517 0.425407 0.365163 N\n0.110483 0.425407 0.865163 N\n0.610483 0.925407 0.634837 N\n0.562487 0.614838 0.162177 N\n0.642933 0.884193 0.356644 N\n0.437513 0.114838 0.837823 N\n0.393158 0.091520 0.116472 N\n0.062487 0.114838 0.337823 N\n0.142933 0.384193 0.143356 N\n0.937513 0.614838 0.662177 N\n",
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"elements": [
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"Co",
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"density": 2.257993970987279,
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"volume": 865.209909007383,
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"formula_full": "Ca12 Co8 N16",
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"spacegroup": 33
},
{
"id": "mp-1220683",
"created_at": "2022-09-04T14:40:16.236339Z",
"structure_string": "Nb2 Sn12 O2 F30\n1.0\n4.035747 9.686263 0.000000\n-4.035747 9.686263 0.000000\n0.000000 0.004119 11.066943\nNb Sn O F\n2 12 2 30\ndirect\n0.673904 0.331572 0.764059 Nb\n0.331572 0.673904 0.264059 Nb\n0.246426 0.454844 0.532929 Sn\n0.545249 0.753230 0.968625 Sn\n0.753230 0.545249 0.468625 Sn\n0.454844 0.246426 0.032929 Sn\n0.716098 0.870678 0.682969 Sn\n0.129881 0.282798 0.817483 Sn\n0.282798 0.129881 0.317483 Sn\n0.870678 0.716098 0.182969 Sn\n0.104666 0.743696 0.905206 Sn\n0.256770 0.893966 0.595431 Sn\n0.893966 0.256770 0.095431 Sn\n0.743696 0.104666 0.405206 Sn\n0.707876 0.360080 0.917017 O\n0.360080 0.707876 0.417017 O\n0.508893 0.807609 0.541219 F\n0.193612 0.491660 0.959595 F\n0.491660 0.193612 0.459595 F\n0.807609 0.508893 0.041219 F\n0.427114 0.436349 0.784898 F\n0.561677 0.571924 0.707095 F\n0.571924 0.561677 0.207095 F\n0.436349 0.427114 0.284898 F\n0.862462 0.609624 0.591842 F\n0.389771 0.138382 0.908390 F\n0.138382 0.389771 0.408390 F\n0.609624 0.862462 0.091842 F\n0.883425 0.849525 0.016798 F\n0.151373 0.115403 0.482511 F\n0.115403 0.151373 0.982511 F\n0.849525 0.883425 0.516798 F\n0.770591 0.089729 0.789685 F\n0.907739 0.228524 0.702596 F\n0.228524 0.907739 0.202596 F\n0.089729 0.770591 0.289685 F\n0.709965 0.726834 0.840196 F\n0.273455 0.289414 0.659851 F\n0.289414 0.273455 0.159851 F\n0.726834 0.709965 0.340196 F\n0.982829 0.709893 0.756354 F\n0.290434 0.017430 0.744434 F\n0.017430 0.290434 0.244434 F\n0.709893 0.982829 0.256354 F\n0.638696 0.293928 0.580816 F\n0.293928 0.638696 0.080816 F\n",
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{
"id": "mp-557029",
"created_at": "2022-09-04T14:39:47.013237Z",
"structure_string": "Pt4 S16 N12 Cl4\n1.0\n5.478008 0.000000 0.000000\n0.000000 11.423535 0.000000\n0.000000 0.000000 13.827156\nPt S N Cl\n4 16 12 4\ndirect\n0.481954 0.672179 0.250000 Pt\n0.518046 0.327821 0.750000 Pt\n0.018046 0.172179 0.250000 Pt\n0.981954 0.827821 0.750000 Pt\n0.467197 0.668501 0.413193 S\n0.902105 0.490785 0.643170 S\n0.597895 0.990785 0.856830 S\n0.532803 0.331499 0.913193 S\n0.032803 0.168501 0.086807 S\n0.967197 0.831499 0.913193 S\n0.402105 0.009215 0.356830 S\n0.097895 0.509215 0.356830 S\n0.967197 0.831499 0.586807 S\n0.032803 0.168501 0.413193 S\n0.467197 0.668501 0.086807 S\n0.532803 0.331499 0.586807 S\n0.597895 0.990785 0.643170 S\n0.902105 0.490785 0.856830 S\n0.097895 0.509215 0.143170 S\n0.402105 0.009215 0.143170 S\n0.252384 0.075650 0.063840 N\n0.752384 0.424350 0.936160 N\n0.747616 0.924350 0.563840 N\n0.247616 0.575650 0.436160 N\n0.784683 0.445764 0.750000 N\n0.747616 0.924350 0.936160 N\n0.752384 0.424350 0.563840 N\n0.247616 0.575650 0.063840 N\n0.715317 0.945764 0.750000 N\n0.284683 0.054236 0.250000 N\n0.252384 0.075650 0.436160 N\n0.215317 0.554236 0.250000 N\n0.789629 0.813164 0.250000 Cl\n0.210371 0.186836 0.750000 Cl\n0.289629 0.686836 0.750000 Cl\n0.710371 0.313164 0.250000 Cl\n",
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"elements": [
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"chemical_system": "Cl-N-Pt-S",
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"formula_full": "Pt4 S16 N12 Cl4",
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{
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"id": "mp-1177571",
"created_at": "2022-09-04T14:41:04.089936Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.661141 0.000000 0.000000\n-0.868596 8.646570 0.000000\n-3.475703 -3.766689 11.555430\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003596 0.000974 0.124706 Li\n0.995471 0.993870 0.625387 Li\n0.711594 0.292010 0.376082 Li\n0.499498 0.500179 0.251181 Li\n0.712290 0.291046 0.875510 Li\n0.501852 0.500776 0.499368 Li\n0.290588 0.710513 0.124757 Li\n0.501297 0.501745 0.749208 Li\n0.500176 0.499918 0.001162 Li\n0.287749 0.706914 0.622977 Li\n0.004837 0.000715 0.373310 Li\n0.997100 0.006694 0.874061 Li\n0.940948 0.632999 0.684740 Mn\n0.373866 0.054123 0.064675 Mn\n0.055458 0.374300 0.315293 Mn\n0.057237 0.371062 0.814227 Mn\n0.941511 0.623146 0.180836 V\n0.621821 0.943287 0.430185 V\n0.623026 0.942609 0.931364 V\n0.380274 0.055597 0.568694 V\n0.710818 0.287019 0.125192 P\n0.859646 0.664969 0.433663 P\n0.667208 0.860855 0.182738 P\n0.715474 0.291696 0.624465 P\n0.859984 0.666840 0.930578 P\n0.663337 0.870194 0.683275 P\n0.337787 0.132797 0.315275 P\n0.133044 0.338488 0.067191 P\n0.286052 0.709403 0.374621 P\n0.336688 0.132279 0.818631 P\n0.142299 0.334013 0.567522 P\n0.285626 0.709768 0.874404 P\n0.985574 0.662279 0.044249 O\n0.947430 0.615273 0.339798 O\n0.740043 0.176537 0.016686 O\n0.985041 0.662126 0.549425 O\n0.826126 0.267093 0.238592 O\n0.851103 0.841800 0.202050 O\n0.731277 0.462973 0.116970 O\n0.840837 0.848116 0.453581 O\n0.946538 0.615452 0.835221 O\n0.741000 0.175809 0.516208 O\n0.826263 0.268665 0.737896 O\n0.847714 0.861274 0.698866 O\n0.700732 0.544703 0.398231 O\n0.615941 0.946414 0.087561 O\n0.664340 0.986577 0.296174 O\n0.535689 0.255729 0.135382 O\n0.741078 0.465954 0.613838 O\n0.546356 0.702684 0.148568 O\n0.841966 0.849800 0.948965 O\n0.700904 0.546917 0.896085 O\n0.599158 0.955060 0.587566 O\n0.452346 0.295056 0.350978 O\n0.659737 0.993174 0.797476 O\n0.538849 0.265087 0.632514 O\n0.463809 0.733150 0.368786 O\n0.340003 0.011143 0.199043 O\n0.550488 0.707196 0.649507 O\n0.401077 0.044918 0.409733 O\n0.296369 0.451975 0.103229 O\n0.141848 0.155592 0.052975 O\n0.450367 0.294946 0.853565 O\n0.258140 0.533612 0.384092 O\n0.461357 0.733635 0.865671 O\n0.341008 0.010960 0.704322 O\n0.402745 0.045219 0.914258 O\n0.301016 0.454849 0.603250 O\n0.153792 0.142579 0.299937 O\n0.176233 0.736227 0.263795 O\n0.261259 0.823588 0.484256 O\n0.044156 0.402718 0.161756 O\n0.161560 0.151275 0.549204 O\n0.257518 0.536589 0.886697 O\n0.153168 0.141038 0.804992 O\n0.173965 0.734063 0.762308 O\n0.016949 0.336743 0.452244 O\n0.263233 0.825836 0.985446 O\n0.054097 0.384540 0.662072 O\n0.011648 0.342258 0.950705 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.159344036295169,
"density_atomic": 0.09244531473953511,
"volume": 865.3764685143881,
"volume_molar": 6.514273629731691,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.7111429,
"energy_per_atom": -7.59638928625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.2631429,
"band_gap": 0.6532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.975000Z",
"spacegroup": 1
}
]
}