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"structure_string": "Ba2 H8 O12\n1.0\n5.314198 2.437102 -1.350652\n-5.314198 2.437102 1.350652\n-1.253091 0.000000 9.521677\nBa H O\n2 8 12\ndirect\n0.878386 0.878386 0.750000 Ba\n0.121613 0.121613 0.250000 Ba\n0.195277 0.569930 0.680002 H\n0.569930 0.195277 0.819998 H\n0.804722 0.430069 0.319998 H\n0.430069 0.804722 0.180002 H\n0.740907 0.390201 0.480246 H\n0.390202 0.740907 0.019754 H\n0.259092 0.609797 0.519754 H\n0.609798 0.259092 -0.019754 H\n0.498902 0.245453 0.875408 O\n0.245453 0.498902 0.624593 O\n-0.164967 0.426143 0.141927 O\n0.426143 -0.164967 0.358074 O\n0.164967 0.573856 0.858074 O\n0.283569 0.038532 0.575315 O\n-0.038533 0.716431 0.075314 O\n0.716431 -0.038533 0.424686 O\n0.038532 0.283569 0.924686 O\n0.754546 0.501097 0.375408 O\n0.573856 0.164967 0.641927 O\n0.501097 0.754546 0.124593 O\n",
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"structure_string": "Er4 Ru4 O14\n1.0\n6.193064 -0.000000 3.575567\n2.064355 5.838877 3.575567\n-0.000000 0.000000 7.151135\nEr Ru O\n4 4 14\ndirect\n0.499999 0.500000 0.500000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.499999 0.500000 0.000001 Er\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n-0.000000 0.500000 0.000000 Ru\n0.086370 0.663630 0.086371 O\n0.663629 0.086371 0.663629 O\n0.663629 0.086371 0.086371 O\n0.624999 0.625000 0.625000 O\n0.913628 0.336371 0.336371 O\n0.336370 0.913630 0.336371 O\n0.336370 0.336371 0.913629 O\n0.913628 0.913630 0.336372 O\n0.913628 0.336371 0.913630 O\n0.086370 0.663630 0.663629 O\n0.336370 0.913630 0.913630 O\n0.374999 0.375000 0.375000 O\n0.663628 0.663630 0.086371 O\n0.086370 0.086371 0.663629 O\n",
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{
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"created_at": "2022-09-04T14:38:17.359643Z",
"updated_at": "2022-09-04T14:38:17.359666Z",
"structure_string": "Ce4 Sm4 O14\n1.0\n-5.507076 5.507076 0.000000\n5.507076 0.000000 5.507076\n5.507076 5.507076 0.000000\nCe Sm O\n4 4 14\ndirect\n0.125000 0.250000 0.125000 Ce\n0.625001 0.750001 0.125000 Ce\n0.125000 0.750001 0.125000 Ce\n0.125000 0.250000 0.625001 Ce\n0.625001 0.250000 0.125000 Sm\n0.625001 0.250000 0.625001 Sm\n0.625001 0.750001 0.625001 Sm\n0.125000 0.750001 0.625001 Sm\n0.224913 0.000000 0.775087 O\n0.750001 0.500000 0.750001 O\n0.474914 0.500000 0.474914 O\n0.474914 0.949827 0.025087 O\n0.025087 0.500000 0.025087 O\n0.025087 0.050174 0.474914 O\n0.224913 0.000000 0.224913 O\n0.500000 0.000000 0.500000 O\n0.775087 0.550174 0.224913 O\n0.025087 0.500000 0.474914 O\n0.775087 0.000000 0.775087 O\n0.775087 0.000000 0.224913 O\n0.474914 0.500000 0.025087 O\n0.224913 0.449827 0.775087 O\n",
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{
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"created_at": "2022-09-04T14:38:12.072184Z",
"updated_at": "2022-09-04T14:38:12.072209Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.233924 -0.127711 -0.931598\n1.260227 5.081545 0.931598\n-0.213377 0.279723 9.272495\nLi Fe P O\n2 2 4 14\ndirect\n0.282196 0.345402 0.518948 Li\n0.654597 0.717805 0.018948 Li\n0.722781 0.637022 0.481376 Fe\n0.362978 0.277220 0.981376 Fe\n0.806904 0.205260 0.292192 P\n0.189481 0.790932 0.704358 P\n0.794739 0.193095 0.792191 P\n0.209068 0.810519 0.204357 P\n0.075429 0.606438 0.612837 O\n0.928295 0.936806 0.748736 O\n0.998568 0.302596 0.885881 O\n0.606235 0.095841 0.885586 O\n0.063192 0.071704 0.248736 O\n0.904158 0.393764 0.385587 O\n0.393561 0.924569 0.112838 O\n0.607826 0.362507 0.143881 O\n0.014638 0.692089 0.116991 O\n0.637495 0.392174 0.643880 O\n0.370472 0.627924 0.859214 O\n0.307910 0.985361 0.616991 O\n0.697401 0.001432 0.385882 O\n0.372073 0.629526 0.359214 O\n",
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{
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"created_at": "2022-09-04T14:38:07.287382Z",
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"structure_string": "Li4 Co4 Sn2 O12\n1.0\n5.142150 -0.012633 -0.000000\n2.547113 4.426697 -0.000000\n-0.000000 -0.000000 9.829995\nLi Co Sn O\n4 4 2 12\ndirect\n0.500000 0.170643 0.750000 Li\n0.499999 0.329357 0.250000 Li\n0.499999 0.670644 0.750000 Li\n0.499999 0.829358 0.250000 Li\n0.328153 0.335923 0.000000 Co\n0.328152 0.835923 0.500000 Co\n0.671847 0.164078 0.500000 Co\n0.671846 0.664078 0.000000 Co\n0.000000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.640650 0.354381 0.893955 O\n0.640650 0.004969 0.106045 O\n0.359349 0.645620 0.106045 O\n0.359349 0.495032 0.606046 O\n0.359349 0.145620 0.393955 O\n-0.000000 0.146283 0.602549 O\n0.359348 0.995034 0.893955 O\n-0.000001 0.646284 0.897452 O\n-0.000000 0.353717 0.102548 O\n0.640650 0.504968 0.393955 O\n-0.000001 0.853718 0.397452 O\n0.640650 0.854381 0.606046 O\n",
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{
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"created_at": "2022-09-04T14:38:12.566793Z",
"updated_at": "2022-09-04T14:38:12.566811Z",
"structure_string": "K4 Fe2 C8 O8\n1.0\n5.453307 0.000000 1.305504\n2.726654 5.677403 0.652752\n0.072382 0.000000 11.737301\nK Fe C O\n4 2 8 8\ndirect\n0.447070 0.749998 0.105901 K\n0.802931 0.749998 0.394098 K\n0.197068 0.250002 0.605901 K\n0.552930 0.250002 0.894098 K\n0.125005 0.749989 0.750000 Fe\n0.874995 0.250010 0.250000 Fe\n0.795385 0.100033 0.159237 C\n0.104582 0.100033 0.340763 C\n0.445370 0.600012 0.659257 C\n0.045383 0.399987 0.159257 C\n0.204615 0.899966 0.840763 C\n0.895418 0.899966 0.659237 C\n0.554629 0.399987 0.340743 C\n0.954617 0.600012 0.840743 C\n0.667106 0.509545 0.597240 O\n0.264334 0.009557 0.402769 O\n0.176650 0.490455 0.097241 O\n0.735666 0.990442 0.597230 O\n0.273890 0.990442 0.902769 O\n0.823349 0.509545 0.902759 O\n0.726110 0.009557 0.097230 O\n0.332894 0.490455 0.402759 O\n",
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{
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"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075466 0.035365\n6.435453 0.000000 0.000000\n0.000000 -0.594877 -12.841670\nAl Cd Cl\n4 2 16\ndirect\n0.438621 0.940254 0.455660 Al\n0.849936 0.432924 0.759444 Al\n0.849936 0.567076 0.259444 Al\n0.438621 0.059745 0.955660 Al\n0.999638 0.752444 0.501144 Cd\n0.999639 0.247556 0.001144 Cd\n0.592078 0.557340 0.171427 Cl\n0.592078 0.442660 0.671427 Cl\n0.946998 0.881604 0.298487 Cl\n0.946998 0.118396 0.798487 Cl\n0.216749 0.918159 0.046497 Cl\n0.216749 0.081841 0.546497 Cl\n0.836432 0.576087 0.914669 Cl\n0.697474 0.951183 0.557550 Cl\n0.697474 0.048816 0.057550 Cl\n0.083561 0.588100 0.685223 Cl\n0.343025 0.381599 0.939682 Cl\n0.343026 0.618400 0.439682 Cl\n0.464088 0.087197 0.311212 Cl\n0.464088 0.912802 0.811212 Cl\n0.836432 0.423913 0.414669 Cl\n0.083562 0.411900 0.185223 Cl\n",
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{
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"created_at": "2022-09-04T14:38:12.769773Z",
"updated_at": "2022-09-04T14:38:12.769797Z",
"structure_string": "Sm4 Hf4 O14\n1.0\n7.499882 0.000000 0.000000\n3.749941 6.495089 -0.000000\n3.749941 2.165030 6.123628\nSm Hf O\n4 4 14\ndirect\n0.125000 0.625000 0.625000 Sm\n0.625000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 Sm\n0.625000 0.625000 0.625000 Sm\n0.125000 0.125000 0.125000 Hf\n0.125000 0.625000 0.125000 Hf\n0.125000 0.125000 0.625000 Hf\n0.625000 0.125000 0.125000 Hf\n0.040293 0.040293 0.459707 O\n0.790293 0.790294 0.209707 O\n0.790293 0.209707 0.790294 O\n0.209706 0.790293 0.790294 O\n0.500000 0.500000 0.500000 O\n0.790293 0.209707 0.209707 O\n0.209706 0.790294 0.209707 O\n0.209706 0.209707 0.790294 O\n0.459706 0.459707 0.040293 O\n0.749999 0.750000 0.750000 O\n0.459706 0.040293 0.040293 O\n0.040293 0.459707 0.459707 O\n0.040293 0.459707 0.040293 O\n0.459706 0.040293 0.459707 O\n",
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"created_at": "2022-09-04T14:38:11.414907Z",
"updated_at": "2022-09-04T14:38:11.414927Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n-5.170976 0.025757 -0.020399\n0.640064 6.900309 0.053779\n-0.184159 -3.090800 -7.384037\nLi Mn P O\n2 2 4 14\ndirect\n0.704607 0.147504 0.988784 Li\n0.265439 0.931254 0.441082 Li\n0.790165 0.756500 0.728339 Mn\n0.225366 0.220800 0.270377 Mn\n0.236884 0.120684 0.830404 P\n0.284915 0.458976 0.696404 P\n0.745789 0.872514 0.171374 P\n0.721117 0.530703 0.302659 P\n0.328883 0.145744 0.020438 O\n0.411631 0.994174 0.682918 O\n0.176916 0.275015 0.521347 O\n0.579266 0.504191 0.677504 O\n0.544860 0.990153 0.301823 O\n0.692226 0.858577 0.978799 O\n0.945791 0.045992 0.795739 O\n0.853147 0.699853 0.473908 O\n0.863721 0.332679 0.214695 O\n0.253003 0.362661 0.850015 O\n0.134795 0.650502 0.762415 O\n0.730766 0.630759 0.151260 O\n0.031167 0.953539 0.229262 O\n0.430013 0.484728 0.332117 O\n",
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{
"id": "jvasp-31972",
"created_at": "2022-09-04T14:38:11.986190Z",
"updated_at": "2022-09-04T14:38:11.986211Z",
"structure_string": "Te2 W2 Cl18\n1.0\n6.286796 -0.023820 1.789408\n-0.530034 9.048592 2.702767\n0.021768 0.095490 11.484408\nTe W Cl\n2 2 18\ndirect\n0.129508 0.663999 0.164493 Te\n0.870493 0.336001 0.835508 Te\n0.568893 0.261825 0.291246 W\n0.431108 0.738174 0.708754 W\n0.284899 0.954518 0.720979 Cl\n0.089889 0.606500 0.828244 Cl\n0.312073 0.877165 0.162952 Cl\n0.499413 0.694818 0.909445 Cl\n0.715103 0.045482 0.279021 Cl\n0.108914 0.199068 0.937080 Cl\n0.687928 0.122835 0.837049 Cl\n0.891087 0.800932 0.062920 Cl\n0.500589 0.305182 0.090555 Cl\n0.348560 0.752629 0.525245 Cl\n0.907799 0.634618 0.369142 Cl\n0.092203 0.365382 0.630858 Cl\n0.234582 0.150394 0.391644 Cl\n0.651442 0.247371 0.474755 Cl\n0.569214 0.499136 0.703771 Cl\n0.910112 0.393500 0.171756 Cl\n0.430788 0.500863 0.296229 Cl\n0.765420 0.849606 0.608357 Cl\n",
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{
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"created_at": "2022-09-04T14:38:17.727310Z",
"updated_at": "2022-09-04T14:38:17.727332Z",
"structure_string": "Li4 Fe3 Si3 O12\n1.0\n4.312982 0.004990 0.004571\n-2.150905 -4.903431 0.074909\n-2.144753 0.683281 -11.660274\nLi Fe Si O\n4 3 3 12\ndirect\n0.251116 0.917071 0.579815 Li\n0.754122 0.749308 0.753549 Li\n0.750082 0.422157 0.081918 Li\n0.246098 0.244778 0.251374 Li\n0.501620 0.833508 0.166692 Fe\n0.491699 0.488990 0.496193 Fe\n0.506401 0.177436 0.837116 Fe\n0.995998 0.664798 0.332712 Si\n0.005396 0.333197 0.666663 Si\n0.998569 0.002048 0.000629 Si\n0.866458 0.248176 0.968144 O\n0.343078 0.443043 0.773744 O\n0.337105 0.113532 0.110457 O\n0.650193 0.418623 0.365143 O\n0.113263 0.553422 0.222862 O\n0.108590 0.911885 0.886742 O\n0.888606 0.587772 0.628272 O\n0.896593 0.921417 0.288792 O\n0.309958 0.754684 0.446621 O\n0.126176 0.223370 0.559584 O\n0.686456 0.745514 0.044584 O\n0.672434 0.078606 0.705057 O\n",
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{
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"created_at": "2022-09-04T14:38:17.155828Z",
"updated_at": "2022-09-04T14:38:17.155855Z",
"structure_string": "Dy4 Bi4 O14\n1.0\n-0.000000 5.450907 5.450907\n5.450907 0.000000 5.450907\n5.450907 5.450907 -0.000000\nDy Bi O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.894991 0.355010 0.894991 O\n0.625000 0.625000 0.625000 O\n0.894991 0.894991 0.355010 O\n0.355010 0.355010 0.894991 O\n0.355010 0.894991 0.355010 O\n0.644991 0.105010 0.644991 O\n0.105010 0.644991 0.105010 O\n0.105010 0.105010 0.644991 O\n0.644991 0.644991 0.105010 O\n0.105010 0.644991 0.644991 O\n0.894991 0.355010 0.355010 O\n0.644991 0.105010 0.105010 O\n0.375000 0.375000 0.375000 O\n0.355010 0.894991 0.894991 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Bi",
"O"
],
"chemical_system": "Bi-Dy-O",
"density": 8.765704971604116,
"density_atomic": 0.06791823133438786,
"volume": 323.9189179071146,
"volume_molar": 8.866751447561494,
"formula_full": "Dy4 Bi4 O14",
"formula_reduced": "Dy2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.1560205545454547,
"spacegroup": 227
}
]
}