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{
"id": "mp-1179065",
"created_at": "2022-09-04T14:40:37.496985Z",
"structure_string": "Te2 N2 O8\n1.0\n5.750658 0.000000 0.000000\n-0.188664 6.238719 0.000000\n-0.889444 -1.432557 6.033124\nTe N O\n2 2 8\ndirect\n0.757464 0.107711 0.521507 Te\n0.242536 0.892289 0.478493 Te\n0.661051 0.595479 0.860217 N\n0.338949 0.404521 0.139783 N\n0.792064 0.417830 0.621971 O\n0.207936 0.582170 0.378029 O\n0.995404 0.956874 0.687562 O\n0.004596 0.043126 0.312438 O\n0.510246 0.046222 0.708702 O\n0.489754 0.953778 0.291298 O\n0.251372 0.432447 0.972722 O\n0.748628 0.567553 0.027278 O\n",
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"volume": 216.4488170760829,
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"formula_full": "Te2 N2 O8",
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"spacegroup": 2
},
{
"id": "mp-21374",
"created_at": "2022-09-04T14:40:37.496687Z",
"structure_string": "Cd1 In2 Te4\n1.0\n-3.212118 3.212118 6.328874\n3.212118 -3.212118 6.328874\n3.212118 3.212118 -6.328874\nCd In Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.410673 0.905657 0.042655 Te\n0.094343 0.136998 0.505016 Te\n0.631982 0.589327 0.494984 Te\n0.863002 0.368018 0.957345 Te\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.419348265795385,
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"formula_full": "Cd1 In2 Te4",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:07.179000Z",
"spacegroup": 82
},
{
"id": "mp-1210039",
"created_at": "2022-09-04T14:40:37.528742Z",
"structure_string": "Na4 Sr4 V4 F24\n1.0\n5.493175 0.000000 0.000000\n0.000000 9.504874 0.000000\n0.000000 0.000000 10.544239\nNa Sr V F\n4 4 4 24\ndirect\n0.044031 0.646645 0.083100 Na\n0.455969 0.353355 0.583099 Na\n0.955969 0.146645 0.416901 Na\n0.544031 0.853355 0.916901 Na\n0.505693 0.314424 0.177080 Sr\n0.994307 0.685576 0.677080 Sr\n0.494307 0.814424 0.322920 Sr\n0.005693 0.185576 0.822920 Sr\n0.037026 0.000496 0.126644 V\n0.462974 0.999504 0.626644 V\n0.962974 0.500496 0.373356 V\n0.537026 0.499504 0.873356 V\n0.208938 0.143006 0.585677 F\n0.291062 0.856994 0.085677 F\n0.791062 0.643006 0.914323 F\n0.708938 0.356994 0.414323 F\n0.212760 0.623121 0.296112 F\n0.287240 0.376879 0.796112 F\n0.787240 0.123121 0.203888 F\n0.712760 0.876879 0.703888 F\n0.219767 0.160494 0.047904 F\n0.280233 0.839506 0.547904 F\n0.780233 0.660494 0.452096 F\n0.719767 0.339506 0.952096 F\n0.158523 0.337855 0.316923 F\n0.341477 0.662145 0.816923 F\n0.841477 0.837855 0.183077 F\n0.658523 0.162145 0.683077 F\n0.359318 0.504640 0.034935 F\n0.140682 0.495360 0.534935 F\n0.640682 0.004640 0.465065 F\n0.859318 0.995360 0.965065 F\n0.220647 0.021238 0.285300 F\n0.279353 0.978762 0.785300 F\n0.779353 0.521238 0.214700 F\n0.720647 0.478762 0.714700 F\n",
"nsites": 36,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Na-Sr-V",
"density": 3.324385382001378,
"density_atomic": 0.06539092195242618,
"volume": 550.5351343140728,
"volume_molar": 9.209444644902367,
"formula_full": "Na4 Sr4 V4 F24",
"formula_reduced": "NaSrVF6",
"formula_anonymous": "ABCD6",
"energy": -221.62249734,
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"updated_at": "2021-11-28T01:35:07.680000Z",
"spacegroup": 19
},
{
"id": "mp-677108",
"created_at": "2022-09-04T14:40:37.693611Z",
"structure_string": "Li7 Mo12 S16\n1.0\n6.678419 0.000000 0.000000\n-0.575178 6.668788 0.000000\n-0.981122 -1.152060 13.310072\nLi Mo S\n7 12 16\ndirect\n0.050305 0.094631 0.439092 Li\n0.401118 0.967981 0.008573 Li\n0.578348 0.019160 0.491310 Li\n0.908005 0.129070 0.975488 Li\n0.981507 0.597826 0.514657 Li\n0.976724 0.017323 0.709010 Li\n0.977399 0.014610 0.204953 Li\n0.233161 0.410920 0.774754 Mo\n0.232645 0.413130 0.273527 Mo\n0.454363 0.767865 0.795762 Mo\n0.413304 0.543323 0.617403 Mo\n0.454517 0.766651 0.293482 Mo\n0.412067 0.544707 0.115156 Mo\n0.587665 0.455151 0.886124 Mo\n0.545545 0.229179 0.707269 Mo\n0.587121 0.453463 0.383646 Mo\n0.545304 0.232217 0.205324 Mo\n0.766738 0.586913 0.729369 Mo\n0.769905 0.588232 0.226094 Mo\n0.132640 0.709500 0.689014 S\n0.134924 0.708163 0.186978 S\n0.285950 0.621308 0.935434 S\n0.216856 0.212062 0.608129 S\n0.290137 0.625626 0.434666 S\n0.212922 0.215881 0.106811 S\n0.374757 0.130766 0.856265 S\n0.371126 0.129065 0.356031 S\n0.626811 0.867080 0.645646 S\n0.627985 0.869703 0.142820 S\n0.781155 0.785967 0.892785 S\n0.712124 0.370519 0.565156 S\n0.789423 0.787963 0.391387 S\n0.717260 0.377296 0.067020 S\n0.868277 0.287398 0.814210 S\n0.867911 0.287350 0.313153 S\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Li",
"Mo",
"S"
],
"chemical_system": "Li-Mo-S",
"density": 4.798239288287422,
"density_atomic": 0.05904281634364961,
"volume": 592.7901507321043,
"volume_molar": 10.199616368143854,
"formula_full": "Li7 Mo12 S16",
"formula_reduced": "Li7(Mo3S4)4",
"formula_anonymous": "A7B12C16",
"energy": -249.33594504,
"energy_per_atom": -7.123884144000001,
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"energy_uncorrected": -241.28794504,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.821000Z",
"spacegroup": 1
},
{
"id": "mp-560825",
"created_at": "2022-09-04T14:40:37.711571Z",
"structure_string": "Ba4 La4 Mn2 W4 O24\n1.0\n-3.026161 4.947684 0.000000\n-8.089319 -4.947684 3.315879\n2.440296 4.891853 8.180357\nBa La Mn W O\n4 4 2 4 24\ndirect\n0.297860 0.567380 0.404280 Ba\n0.797860 0.067380 0.404280 Ba\n0.202140 0.932620 0.595720 Ba\n0.702140 0.432620 0.595720 Ba\n0.060304 0.646565 0.879392 La\n0.560304 0.146565 0.879392 La\n0.439696 0.853435 0.120608 La\n0.939696 0.353435 0.120608 La\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.372271 0.209243 0.255458 W\n0.627729 0.790757 0.744542 W\n0.872271 0.709243 0.255458 W\n0.127729 0.290757 0.744542 W\n0.426360 0.691400 0.647841 O\n0.926360 0.191400 0.647841 O\n0.073640 0.808600 0.352159 O\n0.573640 0.308600 0.352159 O\n0.676079 0.941120 0.647841 O\n0.176079 0.441120 0.647841 O\n0.925799 0.691400 0.647841 O\n0.425799 0.191400 0.647841 O\n0.823921 0.558880 0.352159 O\n0.323921 0.058880 0.352159 O\n0.574201 0.808600 0.352159 O\n0.074201 0.308600 0.352159 O\n0.329759 0.890080 0.885477 O\n0.829759 0.390080 0.885477 O\n0.784764 0.890080 0.885477 O\n0.284764 0.390080 0.885477 O\n0.942739 0.837422 0.114523 O\n0.442739 0.337422 0.114523 O\n0.715236 0.609920 0.114523 O\n0.215236 0.109920 0.114523 O\n0.170241 0.609920 0.114523 O\n0.670241 0.109920 0.114523 O\n0.557261 0.662578 0.885477 O\n0.057261 0.162578 0.885477 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Ba-La-Mn-O-W",
"density": 7.19089505179997,
"density_atomic": 0.07049988291364892,
"volume": 539.007987382673,
"volume_molar": 8.54205781784937,
"formula_full": "Ba4 La4 Mn2 W4 O24",
"formula_reduced": "Ba2La2Mn(WO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -327.92853759,
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"updated_at": "2021-11-28T01:35:06.591000Z",
"spacegroup": 166
},
{
"id": "mp-1214991",
"created_at": "2022-09-04T14:40:37.960140Z",
"structure_string": "Cs16 Zn8 Si40 O96\n1.0\n0.000000 -13.884040 0.000000\n-13.871324 0.000000 0.000000\n0.000000 0.000000 -13.997826\nCs Zn Si O\n16 8 40 96\ndirect\n0.644349 0.873144 0.640629 Cs\n0.355651 0.126856 0.359371 Cs\n0.355651 0.626856 0.140629 Cs\n0.144349 0.126856 0.859371 Cs\n0.644349 0.373144 0.859371 Cs\n0.855651 0.873144 0.140629 Cs\n0.855651 0.373144 0.359371 Cs\n0.144349 0.626856 0.640629 Cs\n0.894142 0.621595 0.891483 Cs\n0.105858 0.378405 0.108517 Cs\n0.105858 0.878405 0.391483 Cs\n0.394142 0.378405 0.608517 Cs\n0.894142 0.121595 0.608517 Cs\n0.605858 0.621595 0.391483 Cs\n0.605858 0.121595 0.108517 Cs\n0.394142 0.878405 0.891483 Cs\n0.664907 0.879584 0.925817 Zn\n0.335093 0.120416 0.074183 Zn\n0.335093 0.620416 0.425817 Zn\n0.164907 0.120416 0.574183 Zn\n0.664907 0.379584 0.574183 Zn\n0.835093 0.879584 0.425817 Zn\n0.835093 0.379584 0.074183 Zn\n0.164907 0.620416 0.925817 Zn\n0.924406 0.836304 0.642055 Si\n0.075594 0.163696 0.357945 Si\n0.075594 0.663696 0.142055 Si\n0.424406 0.163696 0.857945 Si\n0.924406 0.336304 0.857945 Si\n0.575594 0.836304 0.142055 Si\n0.575594 0.336304 0.357945 Si\n0.424406 0.663696 0.642055 Si\n0.882730 0.914834 0.851668 Si\n0.117270 0.085166 0.148332 Si\n0.117270 0.585166 0.351668 Si\n0.382730 0.085166 0.648332 Si\n0.882730 0.414834 0.648332 Si\n0.617270 0.914834 0.351668 Si\n0.617270 0.414834 0.148332 Si\n0.382730 0.585166 0.851668 Si\n0.636577 0.593019 0.683903 Si\n0.363423 0.406981 0.316097 Si\n0.363423 0.906981 0.183903 Si\n0.136577 0.406981 0.816097 Si\n0.636577 0.093019 0.816097 Si\n0.863423 0.593019 0.183903 Si\n0.863423 0.093019 0.316097 Si\n0.136577 0.906981 0.683903 Si\n0.837645 0.628451 0.598235 Si\n0.162355 0.371549 0.401765 Si\n0.162355 0.871549 0.098235 Si\n0.337645 0.371549 0.901765 Si\n0.837645 0.128451 0.901765 Si\n0.662355 0.628451 0.098235 Si\n0.662355 0.128451 0.401765 Si\n0.337645 0.871549 0.598235 Si\n0.597017 0.656770 0.887996 Si\n0.402983 0.343230 0.112004 Si\n0.402983 0.843230 0.387996 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O\n0.724192 0.147990 0.876144 O\n0.775808 0.647990 0.123856 O\n0.775808 0.147990 0.376144 O\n0.224192 0.852010 0.623856 O\n0.875039 0.534346 0.657902 O\n0.124961 0.465654 0.342098 O\n0.124961 0.965654 0.157902 O\n0.375039 0.465654 0.842098 O\n0.875039 0.034346 0.842098 O\n0.624961 0.534346 0.157902 O\n0.624961 0.034346 0.342098 O\n0.375039 0.965654 0.657902 O\n0.660220 0.610569 0.798556 O\n0.339780 0.389431 0.201444 O\n0.339780 0.889431 0.298556 O\n0.160220 0.389431 0.701444 O\n0.660220 0.110569 0.701444 O\n0.839780 0.610569 0.298556 O\n0.839780 0.110569 0.201444 O\n0.160220 0.889431 0.798556 O\n0.873617 0.871839 0.742539 O\n0.126383 0.128161 0.257461 O\n0.126383 0.628161 0.242539 O\n0.373617 0.128161 0.757461 O\n0.873617 0.371839 0.757461 O\n0.626383 0.871839 0.242539 O\n0.626383 0.371839 0.257461 O\n0.373617 0.628161 0.742539 O\n0.586463 0.770745 0.881858 O\n0.413537 0.229255 0.118142 O\n0.413537 0.729255 0.381858 O\n0.086463 0.229255 0.618142 O\n0.586463 0.270745 0.618142 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O\n0.844102 0.114399 0.017326 O\n0.155898 0.885601 0.982674 O\n",
"nsites": 160,
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"elements": [
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"chemical_system": "Cs-O-Si-Zn",
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"volume": 2695.8415510678974,
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"formula_full": "Cs16 Zn8 Si40 O96",
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"energy": -1196.36376188,
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"updated_at": "2021-11-28T01:35:04.851000Z",
"spacegroup": 61
},
{
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