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{
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"structure_string": "K20 Li4 Ge8 O28\n1.0\n6.243568 0.018221 0.000000\n-2.705697 9.967396 0.000000\n0.000000 0.000000 15.875680\nK Li Ge O\n20 4 8 28\ndirect\n0.829648 0.582122 0.433126 K\n0.170662 0.388567 0.155473 K\n0.495714 0.264159 0.870436 K\n0.788818 0.090304 0.165600 K\n0.995714 0.764159 0.629564 K\n0.829338 0.611434 0.844527 K\n0.504286 0.735842 0.129564 K\n0.329338 0.111434 0.655473 K\n0.820845 0.078700 0.556827 K\n0.670662 0.888567 0.344527 K\n0.004286 0.235841 0.370436 K\n0.320844 0.578701 0.943173 K\n0.288818 0.590304 0.334400 K\n0.711182 0.409696 0.665600 K\n0.329648 0.082122 0.066874 K\n0.179155 0.921300 0.443173 K\n0.211181 0.909696 0.834400 K\n0.679156 0.421300 0.056827 K\n0.670352 0.917878 0.933126 K\n0.170352 0.417878 0.566874 K\n0.399964 0.104867 0.279609 Li\n0.100036 0.395133 0.779609 Li\n0.899964 0.604867 0.220391 Li\n0.600036 0.895133 0.720391 Li\n0.616318 0.388724 0.265658 Ge\n0.383682 0.611276 0.734342 Ge\n0.508720 0.244610 0.446793 Ge\n0.116318 0.888724 0.234342 Ge\n0.883682 0.111276 0.765658 Ge\n0.491280 0.755390 0.553207 Ge\n0.008719 0.744610 0.053207 Ge\n0.991281 0.255390 0.946793 Ge\n0.438338 0.889646 0.612689 O\n0.561662 0.110355 0.387311 O\n0.593345 0.070474 0.783183 O\n0.739432 0.325830 0.509126 O\n0.239432 0.825831 0.990874 O\n0.464703 0.370984 0.367691 O\n0.435332 0.466210 0.782053 O\n0.760568 0.174170 0.009126 O\n0.490104 0.752195 0.798534 O\n0.035297 0.129016 0.867691 O\n0.964703 0.870984 0.132309 O\n0.245493 0.307232 0.002288 O\n0.938338 0.389645 0.887311 O\n0.406655 0.929526 0.216817 O\n0.564668 0.533790 0.217947 O\n0.745493 0.807232 0.497712 O\n0.254507 0.192768 0.502288 O\n0.509896 0.247805 0.201466 O\n0.009895 0.747805 0.298534 O\n0.906655 0.429526 0.283183 O\n0.093345 0.570474 0.716817 O\n0.935331 0.966210 0.717947 O\n0.990104 0.252195 0.701466 O\n0.061662 0.610355 0.112689 O\n0.754507 0.692768 0.997712 O\n0.064668 0.033790 0.282053 O\n0.535297 0.629016 0.632309 O\n0.260568 0.674170 0.490874 O\n",
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{
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"updated_at": "2022-09-04T14:35:42.956099Z",
"structure_string": "Cu4 As16 S12 Cl4\n1.0\n7.240151 -0.000000 0.000000\n0.000000 10.915253 0.000000\n0.000000 0.000000 11.090309\nCu As S Cl\n4 16 12 4\ndirect\n0.500000 0.301246 0.750000 Cu\n0.000000 0.698754 0.250000 Cu\n0.500000 0.698754 0.250000 Cu\n0.000000 0.301246 0.750000 Cu\n0.750000 0.250569 0.220523 As\n0.250000 0.749431 0.779477 As\n0.250000 0.250569 0.279477 As\n0.424646 0.637453 0.943177 As\n0.924646 0.362547 0.056823 As\n0.075354 0.362547 0.443177 As\n0.575354 0.637453 0.556823 As\n0.750000 0.749431 0.720523 As\n0.075354 0.637453 0.943177 As\n0.924646 0.637453 0.556823 As\n0.424646 0.362547 0.443177 As\n0.750000 0.064716 0.944760 As\n0.250000 0.935283 0.055240 As\n0.750000 0.935283 0.444760 As\n0.250000 0.064716 0.555240 As\n0.575354 0.362547 0.056823 As\n0.492098 0.796649 0.070539 S\n0.992098 0.203351 0.929461 S\n0.007902 0.203351 0.570539 S\n0.507902 0.796649 0.429461 S\n0.507902 0.203351 0.929461 S\n0.007902 0.796649 0.070539 S\n0.750000 0.055293 0.149739 S\n0.492098 0.203351 0.570539 S\n0.250000 0.944707 0.850262 S\n0.750000 0.944707 0.649739 S\n0.250000 0.055293 0.350261 S\n0.992098 0.796649 0.429461 S\n0.750000 0.554668 0.236733 Cl\n0.750000 0.445332 0.736733 Cl\n0.250000 0.554668 0.263267 Cl\n0.250000 0.445332 0.763267 Cl\n",
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{
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"structure_string": "Ca12 Mg4 Si8 O32\n1.0\n5.251207 0.000000 0.000000\n0.000000 9.809759 -0.851918\n0.000000 -0.718858 13.625787\nCa Mg Si O\n12 4 8 32\ndirect\n0.258416 0.068840 0.407284 Ca\n0.748156 0.263258 0.022330 Ca\n0.248156 0.736742 0.477670 Ca\n0.729331 0.521370 0.376459 Ca\n0.241585 0.068840 0.907284 Ca\n0.758416 0.931160 0.092716 Ca\n0.741585 0.931160 0.592716 Ca\n0.770670 0.521370 0.876459 Ca\n0.229330 0.478630 0.123541 Ca\n0.270670 0.478630 0.623541 Ca\n0.251845 0.736742 0.977670 Ca\n0.751845 0.263258 0.522331 Ca\n0.739500 0.162019 0.788009 Mg\n0.760501 0.162019 0.288009 Mg\n0.260501 0.837981 0.211991 Mg\n0.239499 0.837981 0.711991 Mg\n0.232325 0.371967 0.861012 Si\n0.283880 0.112384 0.136873 Si\n0.267675 0.371967 0.361012 Si\n0.767676 0.628033 0.138988 Si\n0.216120 0.112384 0.636873 Si\n0.716120 0.887615 0.863127 Si\n0.732325 0.628033 0.638988 Si\n0.783881 0.887615 0.363127 Si\n0.515548 0.744525 0.618455 O\n0.264797 0.506424 0.448613 O\n0.605931 0.929412 0.271734 O\n0.394069 0.070588 0.728266 O\n0.088945 0.850538 0.342758 O\n0.411055 0.850538 0.842758 O\n0.764797 0.493576 0.051387 O\n0.786738 0.038563 0.438243 O\n0.015910 0.698368 0.633025 O\n0.668109 0.771448 0.426101 O\n0.121543 0.429306 0.763833 O\n0.984453 0.744525 0.118455 O\n0.894069 0.929411 0.771734 O\n0.878457 0.570694 0.236168 O\n0.286737 0.961437 0.061757 O\n0.621544 0.570694 0.736168 O\n0.911056 0.149462 0.657242 O\n0.713263 0.038563 0.938243 O\n0.105931 0.070588 0.228266 O\n0.168110 0.228552 0.073899 O\n0.235203 0.506424 0.948613 O\n0.015548 0.255475 0.881545 O\n0.515911 0.301632 0.866976 O\n0.213263 0.961437 0.561757 O\n0.484453 0.255475 0.381545 O\n0.378457 0.429306 0.263833 O\n0.735204 0.493576 0.551387 O\n0.831892 0.771448 0.926101 O\n0.588945 0.149462 0.157242 O\n0.984090 0.301632 0.366975 O\n0.484090 0.698368 0.133025 O\n0.331891 0.228552 0.573899 O\n",
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"structure_string": "Li3 Mn5 Cr2 O12\n1.0\n5.003058 0.100319 -0.101636\n2.495485 4.337421 0.101636\n-0.817917 1.382053 9.703920\nLi Mn Cr O\n3 5 2 12\ndirect\n0.330741 0.827592 0.989494 Li\n0.827593 0.330741 0.510506 Li\n0.924019 0.924020 0.750000 Li\n0.064698 0.064698 0.250000 Mn\n0.415087 0.415087 0.250000 Mn\n0.577946 0.577946 0.750000 Mn\n0.507734 0.010840 0.511307 Mn\n0.010840 0.507733 0.988693 Mn\n0.255257 0.255257 0.750000 Cr\n0.764145 0.764146 0.250000 Cr\n0.709266 0.465349 0.144847 O\n0.612811 0.853326 0.864130 O\n0.465348 0.709266 0.355153 O\n0.779452 0.044821 0.374128 O\n0.232485 0.963982 0.635139 O\n0.131809 0.358991 0.360356 O\n0.298031 0.542850 0.860299 O\n0.358992 0.131810 0.139644 O\n0.044821 0.779452 0.125872 O\n0.963983 0.232486 0.864861 O\n0.542850 0.298031 0.639701 O\n0.853326 0.612812 0.635870 O\n",
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"created_at": "2022-09-04T14:35:46.164900Z",
"updated_at": "2022-09-04T14:35:46.164916Z",
"structure_string": "K4 V4 S4 O24\n1.0\n5.416145 0.000000 0.000000\n0.000000 8.219476 0.000000\n0.000000 0.000000 11.126794\nK V S O\n4 4 4 24\ndirect\n0.276901 0.439174 0.887472 K\n0.776902 0.560826 0.612527 K\n0.723099 0.060826 0.387473 K\n0.223099 0.939175 0.112527 K\n0.293447 0.904182 0.687710 V\n0.793447 0.095819 0.812290 V\n0.206554 0.404181 0.312290 V\n0.706554 0.595819 0.187710 V\n0.211839 0.800645 0.459644 S\n0.288161 0.300645 0.540356 S\n0.788162 0.699356 0.959644 S\n0.711840 0.199356 0.040356 S\n0.256912 0.234596 0.242295 O\n0.539280 0.119842 0.946843 O\n0.878282 0.864184 0.938164 O\n0.743088 0.265404 0.742295 O\n0.378281 0.135816 0.561836 O\n0.765344 0.598958 0.852991 O\n0.121719 0.635816 0.438164 O\n0.104430 0.046365 0.762871 O\n0.604431 0.953635 0.737128 O\n0.243088 0.734596 0.757705 O\n0.048408 0.301726 0.467551 O\n0.451592 0.801726 0.532448 O\n0.265343 0.401043 0.647008 O\n0.951593 0.198274 0.967551 O\n0.548409 0.698274 0.032449 O\n0.756913 0.765404 0.257705 O\n0.621720 0.364184 0.061836 O\n0.395570 0.546366 0.237128 O\n0.734658 0.098958 0.147008 O\n0.039280 0.880158 0.553157 O\n0.895571 0.453635 0.262872 O\n0.960721 0.619842 0.053157 O\n0.234657 0.901043 0.352991 O\n0.460721 0.380158 0.446843 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"V",
"S",
"O"
],
"chemical_system": "K-O-S-V",
"density": 2.9245744520176915,
"density_atomic": 0.07267717517057735,
"volume": 495.34121153589155,
"volume_molar": 8.286151389161319,
"formula_full": "K4 V4 S4 O24",
"formula_reduced": "KVSO6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 2.3756670222222223,
"spacegroup": 19
},
{
"id": "jvasp-98769",
"created_at": "2022-09-04T14:35:40.762844Z",
"updated_at": "2022-09-04T14:35:40.762869Z",
"structure_string": "Te2 S8 N8 Cl8\n1.0\n7.035868 0.027496 1.088873\n1.245859 8.719087 0.788060\n0.033325 0.015588 8.842756\nTe S N Cl\n2 8 8 8\ndirect\n0.577211 0.697552 0.949123 Te\n0.077211 0.949123 0.697552 Te\n0.029056 0.496339 0.963394 S\n0.882194 0.242908 0.170299 S\n0.910734 0.707540 0.186669 S\n0.410734 0.186670 0.707540 S\n0.382194 0.170299 0.242907 S\n0.261222 0.411860 0.467774 S\n0.761222 0.467775 0.411860 S\n0.529057 0.963394 0.496338 S\n0.009231 0.329214 0.041195 N\n0.350996 0.040427 0.626311 N\n0.351939 0.344768 0.613683 N\n0.851939 0.613684 0.344768 N\n0.245463 0.299755 0.339829 N\n0.850997 0.626311 0.040426 N\n0.509230 0.041195 0.329214 N\n0.745463 0.339830 0.299754 N\n0.308498 0.697732 0.674393 Cl\n0.172611 0.954244 0.964543 Cl\n0.928411 0.223434 0.697462 Cl\n0.808499 0.674393 0.697731 Cl\n0.049580 0.951293 0.417487 Cl\n0.428412 0.697463 0.223434 Cl\n0.549580 0.417487 0.951293 Cl\n0.672611 0.964544 0.954243 Cl\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Te",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Te",
"density": 2.7811103935143096,
"density_atomic": 0.04798934831659021,
"volume": 541.7868946349422,
"volume_molar": 12.548911313134273,
"formula_full": "Te2 S8 N8 Cl8",
"formula_reduced": "TeS4(NCl)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 2.7939836182051283,
"spacegroup": 9
}
]
}