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{
"id": "jvasp-55293",
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"structure_string": "Ba2 Co1 B6 O12\n1.0\n6.876768 -0.073261 -0.052022\n3.261777 6.056063 -0.049024\n3.261771 1.922193 5.743371\nBa Co B O\n2 1 6 12\ndirect\n0.788024 0.788071 0.788092 Ba\n0.211977 0.211928 0.211909 Ba\n0.000000 0.000000 0.000000 Co\n0.241850 0.635548 0.354749 B\n0.758150 0.364451 0.645252 B\n0.645370 0.758029 0.364450 B\n0.354631 0.241970 0.635551 B\n0.364547 0.645283 0.758060 B\n0.635454 0.354716 0.241941 B\n0.572278 0.195263 0.462864 O\n0.082331 0.842032 0.315088 O\n0.315000 0.082459 0.842039 O\n0.158052 0.684938 0.917574 O\n0.537221 0.427615 0.804720 O\n0.917669 0.157967 0.684913 O\n0.685001 0.917540 0.157962 O\n0.804812 0.537074 0.427558 O\n0.841949 0.315061 0.082427 O\n0.195189 0.462924 0.572443 O\n0.462780 0.572384 0.195281 O\n0.427723 0.804736 0.537137 O\n",
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"structure_string": "Li2 Cr2 Si4 O12\n1.0\n5.149084 0.006831 1.375723\n1.549837 6.249938 0.703486\n0.015434 -0.003337 6.477527\nLi Cr Si O\n2 2 4 12\ndirect\n0.749999 0.255293 0.744707 Li\n0.250000 0.744707 0.255294 Li\n0.750000 0.908521 0.091479 Cr\n0.249999 0.091479 0.908521 Cr\n0.763765 0.792639 0.609098 Si\n0.236234 0.207361 0.390902 Si\n0.263766 0.609098 0.792640 Si\n0.736234 0.390902 0.207361 Si\n0.051243 0.641664 0.642317 O\n0.551242 0.642316 0.641665 O\n0.147017 0.799135 0.970729 O\n0.170647 0.106099 0.631928 O\n0.852982 0.200865 0.029272 O\n0.948756 0.358335 0.357684 O\n0.352982 0.029272 0.200865 O\n0.829352 0.893900 0.368073 O\n0.670648 0.631928 0.106100 O\n0.329352 0.368072 0.893901 O\n0.448757 0.357684 0.358336 O\n0.647017 0.970728 0.799136 O\n",
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{
"id": "jvasp-55288",
"created_at": "2022-09-04T14:38:09.196132Z",
"updated_at": "2022-09-04T14:38:09.196156Z",
"structure_string": "Sr6 Tb2 Rh2 O12\n1.0\n6.823463 -0.005498 -0.227643\n-0.235182 6.819411 -0.227643\n-0.005316 -0.005498 6.827257\nTb Sr Rh O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Tb\n0.749999 0.749999 0.750001 Tb\n0.750000 0.380241 0.119760 Sr\n0.119759 0.750000 0.380242 Sr\n0.380240 0.119759 0.750000 Sr\n0.880240 0.249999 0.619760 Sr\n0.249999 0.619759 0.880242 Sr\n0.619759 0.880241 0.250001 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500001 Rh\n0.088850 0.292044 0.954623 O\n0.792043 0.588850 0.454623 O\n0.545378 0.207956 0.411150 O\n0.411150 0.545378 0.207957 O\n0.207956 0.411149 0.545378 O\n0.707955 0.045377 0.911150 O\n0.911150 0.707956 0.045379 O\n0.045378 0.911149 0.707957 O\n0.454622 0.792043 0.588851 O\n0.588850 0.454621 0.792045 O\n0.954621 0.088850 0.292044 O\n0.292044 0.954622 0.088851 O\n",
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{
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"updated_at": "2022-09-04T14:38:12.321585Z",
"structure_string": "Sr3 Cu6 Ge3 S12\n1.0\n3.087702 -5.348056 -0.000000\n3.087702 5.348056 0.000000\n-0.000000 0.000000 15.317464\nSr Cu Ge S\n3 6 3 12\ndirect\n0.778903 0.666658 0.917134 Sr\n0.333342 0.112245 0.583802 Sr\n0.887755 0.221096 0.250468 Sr\n0.674624 0.592184 0.162008 Cu\n0.258923 0.007986 0.338908 Cu\n0.749063 0.741076 0.672242 Cu\n0.407816 0.082440 0.828675 Cu\n0.917559 0.325375 0.495341 Cu\n0.992014 0.250936 0.005575 Cu\n0.333319 0.954037 0.083795 Ge\n0.620717 0.666680 0.417128 Ge\n0.045963 0.379282 0.750461 Ge\n0.828616 0.633069 0.532461 S\n0.097237 0.768164 0.748133 S\n0.231836 0.329073 0.414800 S\n0.670926 0.902762 0.081467 S\n0.434837 0.430572 0.752801 S\n0.569427 0.004264 0.419467 S\n0.995735 0.565162 0.086134 S\n0.299699 0.161921 0.968459 S\n0.838079 0.137778 0.635126 S\n0.366930 0.195546 0.199127 S\n0.804453 0.171383 0.865794 S\n0.862221 0.700300 0.301793 S\n",
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{
"id": "jvasp-55279",
"created_at": "2022-09-04T14:38:14.986781Z",
"updated_at": "2022-09-04T14:38:14.986801Z",
"structure_string": "Sr6 Ho2 Rh2 O12\n1.0\n6.806285 -0.000847 -0.244596\n-0.253514 6.801563 -0.244596\n-0.000815 -0.000847 6.810679\nSr Ho Rh O\n6 2 2 12\ndirect\n0.750001 0.380257 0.119742 Sr\n0.119743 0.749999 0.380257 Sr\n0.380258 0.119742 0.750000 Sr\n0.880259 0.249999 0.619742 Sr\n0.250001 0.619742 0.880257 Sr\n0.619743 0.880257 0.249999 Sr\n0.250000 0.250000 0.250000 Ho\n0.750001 0.749999 0.749999 Ho\n0.000000 0.000000 0.000000 Rh\n0.500001 0.499999 0.499999 Rh\n0.090513 0.292211 0.956534 O\n0.792212 0.590511 0.456533 O\n0.543467 0.207788 0.409488 O\n0.409489 0.543466 0.207788 O\n0.207789 0.409487 0.543466 O\n0.707790 0.043465 0.909488 O\n0.909489 0.707788 0.043465 O\n0.043467 0.909487 0.707788 O\n0.456535 0.792210 0.590511 O\n0.590513 0.456533 0.792211 O\n0.956535 0.090511 0.292211 O\n0.292212 0.956533 0.090511 O\n",
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{
"id": "jvasp-55278",
"created_at": "2022-09-04T14:38:15.048982Z",
"updated_at": "2022-09-04T14:38:15.049011Z",
"structure_string": "Sr6 Dy2 Rh2 O12\n1.0\n6.814803 -0.002654 -0.236975\n-0.245266 6.810388 -0.236975\n-0.002562 -0.002654 6.818921\nSr Dy Rh O\n6 2 2 12\ndirect\n0.749999 0.380250 0.119750 Sr\n0.119751 0.750001 0.380248 Sr\n0.380249 0.119752 0.750000 Sr\n0.880249 0.250001 0.619750 Sr\n0.250000 0.619752 0.880248 Sr\n0.619750 0.880250 0.249999 Sr\n0.250000 0.250000 0.250000 Dy\n0.749999 0.750001 0.749999 Dy\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.499999 Rh\n0.089673 0.292147 0.955604 O\n0.792146 0.589674 0.455604 O\n0.544395 0.207855 0.410326 O\n0.410326 0.544396 0.207853 O\n0.207854 0.410327 0.544395 O\n0.707854 0.044396 0.910326 O\n0.910326 0.707855 0.044394 O\n0.044395 0.910327 0.707853 O\n0.455604 0.792147 0.589672 O\n0.589673 0.455606 0.792145 O\n0.955604 0.089674 0.292145 O\n0.292145 0.955605 0.089672 O\n",
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{
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"created_at": "2022-09-04T14:38:14.384989Z",
"updated_at": "2022-09-04T14:38:14.385009Z",
"structure_string": "Ca4 Y8 S16\n1.0\n3.891924 0.000000 0.000000\n0.000000 12.963118 0.000000\n0.000000 0.000000 13.099409\nCa Y S\n4 8 16\ndirect\n0.749999 0.630375 0.417872 Ca\n0.250000 0.369625 0.582128 Ca\n0.749999 0.130375 0.082128 Ca\n0.250000 0.869625 0.917872 Ca\n0.749999 0.854018 0.203000 Y\n0.250000 0.145982 0.797000 Y\n0.250000 0.645982 0.703000 Y\n0.749999 0.354018 0.297000 Y\n0.749999 0.392132 0.916210 Y\n0.250000 0.107868 0.416210 Y\n0.749999 0.892132 0.583790 Y\n0.250000 0.607868 0.083790 Y\n0.250000 0.533967 0.882492 S\n0.250000 0.217582 0.236092 S\n0.749999 0.782418 0.763908 S\n0.749999 0.966033 0.382492 S\n0.250000 0.033967 0.617508 S\n0.749999 0.466033 0.117508 S\n0.250000 0.756332 0.524885 S\n0.749999 0.028397 0.882704 S\n0.250000 0.256332 0.975115 S\n0.749999 0.743668 0.024885 S\n0.749999 0.528397 0.617296 S\n0.250000 0.471603 0.382704 S\n0.749999 0.282418 0.736092 S\n0.250000 0.971603 0.117296 S\n0.749999 0.243668 0.475115 S\n0.250000 0.717582 0.263908 S\n",
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{
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"created_at": "2022-09-04T14:38:10.621719Z",
"updated_at": "2022-09-04T14:38:10.621742Z",
"structure_string": "Sr12 Ga2 N10\n1.0\n3.341383 -5.787447 0.000000\n3.341383 5.787447 -0.000000\n-0.000000 0.000000 13.022189\nSr Ga N\n12 2 10\ndirect\n0.594213 0.594213 0.876166 Sr\n0.594213 0.594213 0.623834 Sr\n-0.000000 0.405786 0.623834 Sr\n-0.000000 0.594214 0.123834 Sr\n0.405786 0.405786 0.123834 Sr\n0.594214 -0.000000 0.376166 Sr\n0.594214 -0.000000 0.123834 Sr\n0.405786 -0.000000 0.623834 Sr\n-0.000000 0.594214 0.376166 Sr\n-0.000000 0.405786 0.876166 Sr\n0.405786 -0.000000 0.876166 Sr\n0.405786 0.405786 0.376166 Sr\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.666667 0.333332 0.000000 N\n0.286311 -0.000000 0.250000 N\n0.333332 0.666667 0.000000 N\n0.286310 0.286310 0.750000 N\n0.713689 0.713689 0.250000 N\n-0.000000 0.286311 0.250000 N\n0.713689 -0.000001 0.750000 N\n0.666667 0.333332 0.500000 N\n-0.000001 0.713689 0.750000 N\n0.333332 0.666667 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:38:33.862440Z",
"updated_at": "2022-09-04T14:38:33.862459Z",
"structure_string": "K16 Sn2 Sb8\n1.0\n9.970494 -0.000000 5.756467\n3.323498 9.400271 5.756467\n-0.000000 -0.000000 11.512934\nK Sn Sb\n16 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.149066 0.600934 0.600934 K\n0.399066 0.850934 0.850934 K\n0.600934 0.149066 0.600934 K\n0.149066 0.149066 0.600934 K\n0.149066 0.600934 0.149066 K\n0.399066 0.850934 0.399066 K\n0.850934 0.399066 0.850934 K\n0.600934 0.600934 0.149066 K\n0.399066 0.399066 0.850934 K\n0.850934 0.850934 0.399067 K\n0.600934 0.149066 0.149066 K\n0.850934 0.399066 0.399066 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.125000 0.125000 0.125000 Sn\n0.875000 0.875000 0.875000 Sn\n0.229342 0.229342 0.811973 Sb\n0.229342 0.229342 0.229342 Sb\n0.770658 0.770657 0.188028 Sb\n0.188027 0.770657 0.770658 Sb\n0.770657 0.188027 0.770658 Sb\n0.811973 0.229342 0.229343 Sb\n0.229343 0.811973 0.229343 Sb\n0.770658 0.770657 0.770658 Sb\n",
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{
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"created_at": "2022-09-04T14:38:19.570129Z",
"updated_at": "2022-09-04T14:38:19.570149Z",
"structure_string": "Na4 Tm4 Ge4 O16\n1.0\n5.280856 0.000000 0.000000\n-0.000000 6.376611 0.000000\n0.000000 0.000000 11.349010\nNa Tm Ge O\n4 4 4 16\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.995841 0.750000 0.776307 Tm\n0.495841 0.250000 0.723693 Tm\n0.004159 0.250000 0.223693 Tm\n0.504160 0.750000 0.276307 Tm\n0.553347 0.750000 0.597129 Ge\n0.053346 0.250000 0.902871 Ge\n0.446654 0.250000 0.402871 Ge\n0.946655 0.750000 0.097129 Ge\n0.723317 0.250000 0.889478 O\n0.223316 0.750000 0.610522 O\n0.711537 0.538817 0.675295 O\n0.211537 0.461182 0.824705 O\n0.288463 0.038817 0.324705 O\n0.788464 0.961182 0.175295 O\n0.288463 0.461182 0.324705 O\n0.325456 0.250000 0.548189 O\n0.711537 0.961182 0.675295 O\n0.211537 0.038817 0.824705 O\n0.674545 0.750000 0.451811 O\n0.174544 0.250000 0.048189 O\n0.776684 0.250000 0.389478 O\n0.825456 0.750000 0.951811 O\n0.788464 0.538817 0.175295 O\n0.276684 0.750000 0.110522 O\n",
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{
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"created_at": "2022-09-04T14:38:18.985494Z",
"updated_at": "2022-09-04T14:38:18.985512Z",
"structure_string": "Ca4 Zn2 Ge4 O14\n1.0\n8.015407 0.000000 0.000000\n0.000000 8.015407 -0.000000\n0.000000 0.000000 5.197548\nCa Zn Ge O\n4 2 4 14\ndirect\n0.334407 0.834407 0.507765 Ca\n0.165593 0.334407 0.492235 Ca\n0.834407 0.665593 0.492235 Ca\n0.665593 0.165593 0.507765 Ca\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.145588 0.645589 0.943989 Ge\n0.354412 0.145588 0.056011 Ge\n0.645589 0.854412 0.056011 Ge\n0.854412 0.354412 0.943989 Ge\n0.000000 0.500000 0.795398 O\n0.500000 0.000000 0.204603 O\n0.639294 0.860706 0.720596 O\n0.860706 0.360706 0.279404 O\n0.086353 0.827605 0.771325 O\n0.172395 0.086353 0.228675 O\n0.327605 0.586353 0.771325 O\n0.913648 0.172395 0.771325 O\n0.586353 0.672396 0.228675 O\n0.413647 0.327605 0.228675 O\n0.139294 0.639294 0.279404 O\n0.672396 0.413647 0.771325 O\n0.827605 0.913648 0.228675 O\n0.360706 0.139294 0.720596 O\n",
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"formula_reduced": "Ca2ZnGe2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.43606647,
"spacegroup": 113
},
{
"id": "jvasp-5527",
"created_at": "2022-09-04T14:38:36.931677Z",
"updated_at": "2022-09-04T14:38:36.931690Z",
"structure_string": "Nd8 Ge4 O20\n1.0\n0.000000 7.018525 -0.054184\n7.323548 0.000000 0.000000\n0.000000 -2.992224 -9.601836\nNd Ge O\n8 4 20\ndirect\n0.746193 0.118559 0.529001 Nd\n0.753806 0.618560 0.470999 Nd\n0.253807 0.881441 0.470999 Nd\n0.246193 0.381441 0.529001 Nd\n0.926690 0.652808 0.149167 Nd\n0.573309 0.152808 0.850833 Nd\n0.073310 0.347192 0.850833 Nd\n0.426691 0.847193 0.149167 Nd\n0.487957 0.363561 0.206454 Ge\n0.012043 0.863561 0.793546 Ge\n0.987957 0.136439 0.206454 Ge\n0.512042 0.636439 0.793546 Ge\n0.977924 0.857645 0.602020 O\n0.245125 0.035201 0.823822 O\n0.254876 0.535201 0.176178 O\n0.143335 0.921726 0.216965 O\n0.356666 0.421726 0.783035 O\n0.856665 0.078274 0.783035 O\n0.643334 0.578274 0.216965 O\n0.522075 0.357645 0.397980 O\n0.477925 0.642356 0.602020 O\n0.048659 0.617171 0.389697 O\n0.308666 0.107563 0.974170 O\n0.191334 0.607563 0.025831 O\n0.691334 0.892437 0.025830 O\n0.808666 0.392437 0.974169 O\n0.745124 0.464800 0.823822 O\n0.451341 0.117171 0.610303 O\n0.951341 0.382830 0.610303 O\n0.548659 0.882830 0.389697 O\n0.022075 0.142355 0.397980 O\n0.754875 0.964800 0.176178 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"O"
],
"chemical_system": "Ge-Nd-O",
"density": 5.922452285808227,
"density_atomic": 0.06468219163784313,
"volume": 494.72658841197955,
"volume_molar": 9.310353603536019,
"formula_full": "Nd8 Ge4 O20",
"formula_reduced": "Nd2GeO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.02115580625,
"spacegroup": 14
}
]
}