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{
"id": "jvasp-49295",
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"structure_string": "Sr6 Er2 Rh2 O12\n1.0\n6.796958 -0.000588 -0.251755\n-0.261230 6.791936 -0.251755\n-0.000565 -0.000588 6.801618\nSr Er Rh O\n6 2 2 12\ndirect\n0.750000 0.380227 0.119774 Sr\n0.119773 0.750000 0.380228 Sr\n0.380228 0.119773 0.750001 Sr\n0.880228 0.250000 0.619774 Sr\n0.250001 0.619773 0.880228 Sr\n0.619773 0.880227 0.250001 Sr\n0.250000 0.250000 0.250000 Er\n0.750001 0.750000 0.750001 Er\n0.000000 0.000000 0.000000 Rh\n0.500001 0.500000 0.500001 Rh\n0.091449 0.292316 0.957639 O\n0.792317 0.591448 0.457640 O\n0.542362 0.207684 0.408553 O\n0.408552 0.542361 0.207685 O\n0.207684 0.408552 0.542362 O\n0.707685 0.042361 0.908553 O\n0.908552 0.707684 0.042363 O\n0.042362 0.908552 0.707685 O\n0.457639 0.792316 0.591449 O\n0.591449 0.457638 0.792317 O\n0.957639 0.091448 0.292317 O\n0.292316 0.957639 0.091449 O\n",
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{
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"created_at": "2022-09-04T14:38:31.060222Z",
"updated_at": "2022-09-04T14:38:31.060245Z",
"structure_string": "Na2 Sr6 Ta2 O12\n1.0\n6.874179 -0.003676 -0.149777\n-0.152995 6.872477 -0.149777\n-0.003597 -0.003676 6.875809\nNa Sr Ta O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.749999 0.749999 Na\n0.249999 0.898732 0.601267 Sr\n0.601267 0.249999 0.898732 Sr\n0.898732 0.601267 0.249999 Sr\n0.750000 0.101267 0.398732 Sr\n0.398732 0.750000 0.101267 Sr\n0.101267 0.398732 0.750000 Sr\n0.499999 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.426048 0.220614 0.554046 O\n0.720613 0.926048 0.054045 O\n0.945954 0.279385 0.073951 O\n0.073951 0.945954 0.279385 O\n0.279385 0.073951 0.945954 O\n0.779385 0.445953 0.573951 O\n0.573951 0.779386 0.445953 O\n0.445953 0.573951 0.779385 O\n0.054045 0.720614 0.926048 O\n0.926048 0.054045 0.720614 O\n0.554046 0.426048 0.220614 O\n0.220613 0.554046 0.426048 O\n",
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{
"id": "jvasp-55310",
"created_at": "2022-09-04T14:36:43.599858Z",
"updated_at": "2022-09-04T14:36:43.599873Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409837 0.001389 -0.181615\n-0.186873 6.407113 -0.181615\n0.001348 0.001389 6.412410\nCa Fe Rh O\n6 2 2 12\ndirect\n0.750001 0.381156 0.118844 Ca\n0.118845 0.750000 0.381155 Ca\n0.381156 0.118844 0.750000 Ca\n0.881156 0.250000 0.618844 Ca\n0.250001 0.618844 0.881155 Ca\n0.618845 0.881156 0.249999 Ca\n0.750001 0.750000 0.749999 Fe\n0.250000 0.250000 0.250000 Fe\n0.500001 0.500000 0.499999 Rh\n0.000000 0.000000 0.000000 Rh\n0.097485 0.299412 0.960475 O\n0.799412 0.597485 0.460474 O\n0.539525 0.200589 0.402515 O\n0.402515 0.539525 0.200588 O\n0.200589 0.402515 0.539525 O\n0.700589 0.039525 0.902515 O\n0.902516 0.700588 0.039524 O\n0.039526 0.902515 0.700588 O\n0.460476 0.799411 0.597484 O\n0.597486 0.460475 0.799411 O\n0.960476 0.097485 0.299411 O\n0.299412 0.960475 0.097484 O\n",
"nsites": 22,
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"formula_full": "Ca6 Fe2 Rh2 O12",
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{
"id": "jvasp-22415",
"created_at": "2022-09-04T14:37:11.885496Z",
"updated_at": "2022-09-04T14:37:11.885525Z",
"structure_string": "Sr6 Mg2 Ir2 O12\n1.0\n6.713100 0.009713 -0.271692\n-0.283302 6.707126 -0.271692\n0.009299 0.009713 6.718588\nSr Mg Ir O\n6 2 2 12\ndirect\n0.884453 0.249999 0.615547 Sr\n0.384453 0.115546 0.750000 Sr\n0.750000 0.384453 0.115547 Sr\n0.115547 0.750000 0.384454 Sr\n0.615547 0.884453 0.250001 Sr\n0.250000 0.615547 0.884454 Sr\n0.750000 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.095554 0.288520 0.963869 O\n0.788521 0.595553 0.463869 O\n0.536131 0.211479 0.404447 O\n0.404447 0.536131 0.211480 O\n0.211480 0.404446 0.536132 O\n0.711480 0.036130 0.904447 O\n0.904447 0.711479 0.036132 O\n0.036132 0.904447 0.711480 O\n0.463869 0.788520 0.595554 O\n0.595554 0.463868 0.788521 O\n0.963869 0.095553 0.288521 O\n0.288521 0.963869 0.095554 O\n",
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"elements": [
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{
"id": "jvasp-21125",
"created_at": "2022-09-04T14:37:05.868421Z",
"updated_at": "2022-09-04T14:37:05.868452Z",
"structure_string": "Sr6 Li2 Ir2 O12\n1.0\n6.714188 -0.006393 -0.257711\n-0.267547 6.708858 -0.257711\n-0.006149 -0.006393 6.719128\nSr Li Ir O\n6 2 2 12\ndirect\n0.890077 0.250001 0.609924 Sr\n0.390076 0.109924 0.750000 Sr\n0.750000 0.390077 0.109924 Sr\n0.109923 0.750000 0.390077 Sr\n0.250000 0.609924 0.890077 Sr\n0.609923 0.890077 0.250000 Sr\n0.250000 0.250000 0.250000 Li\n0.750000 0.750001 0.750000 Li\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500001 0.500000 Ir\n0.217404 0.414216 0.546590 O\n0.085785 0.282596 0.953410 O\n0.953410 0.085785 0.282596 O\n0.546590 0.217405 0.414215 O\n0.585785 0.453411 0.782596 O\n0.782596 0.585786 0.453410 O\n0.717404 0.046591 0.914216 O\n0.914215 0.717405 0.046590 O\n0.046590 0.914216 0.717405 O\n0.453410 0.782596 0.585785 O\n0.414215 0.546591 0.217405 O\n0.282595 0.953410 0.085785 O\n",
"nsites": 22,
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"formula_full": "Sr6 Li2 Ir2 O12",
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{
"id": "jvasp-57826",
"created_at": "2022-09-04T14:37:08.744040Z",
"updated_at": "2022-09-04T14:37:08.744062Z",
"structure_string": "Ca6 Cu2 Rh2 O12\n1.0\n6.477633 0.007741 -0.082879\n-0.147145 6.475966 -0.082879\n0.048371 0.049542 6.435624\nCa Cu Rh O\n6 2 2 12\ndirect\n0.614186 0.761763 0.876254 Ca\n0.761763 0.614186 0.376254 Ca\n0.100632 0.899369 0.749999 Ca\n0.385814 0.238237 0.123745 Ca\n0.899368 0.100631 0.250000 Ca\n0.238237 0.385814 0.623745 Ca\n0.307293 0.692707 0.250000 Cu\n0.692707 0.307293 0.749999 Cu\n0.500000 -0.000000 0.500000 Rh\n0.000000 0.500000 -0.000000 Rh\n0.603270 0.292579 0.455111 O\n0.530098 0.896920 0.206250 O\n0.208506 0.077413 0.432784 O\n0.103080 0.469902 0.293749 O\n0.396730 0.707422 0.544888 O\n0.791494 0.922588 0.567215 O\n0.077413 0.208506 0.932783 O\n0.922587 0.791494 0.067216 O\n0.469902 0.103080 0.793749 O\n0.292579 0.603270 0.955111 O\n0.707421 0.396730 0.044889 O\n0.896920 0.530098 0.706250 O\n",
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{
"id": "jvasp-49726",
"created_at": "2022-09-04T14:37:20.197305Z",
"updated_at": "2022-09-04T14:37:20.197325Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409717 0.001523 -0.181481\n-0.186736 6.406996 -0.181481\n0.001479 0.001523 6.412286\nCa Fe Rh O\n6 2 2 12\ndirect\n0.618827 0.881173 0.250000 Ca\n0.250000 0.618827 0.881174 Ca\n0.881173 0.249999 0.618828 Ca\n0.381173 0.118826 0.750001 Ca\n0.118826 0.750000 0.381174 Ca\n0.750000 0.381173 0.118827 Ca\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750001 Fe\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500001 Rh\n0.960500 0.097437 0.299428 O\n0.539500 0.200572 0.402563 O\n0.402562 0.539500 0.200572 O\n0.200572 0.402562 0.539500 O\n0.700572 0.039499 0.902563 O\n0.799428 0.597438 0.460501 O\n0.039499 0.902562 0.700573 O\n0.460500 0.799428 0.597439 O\n0.597438 0.460500 0.799429 O\n0.299427 0.960500 0.097438 O\n0.902562 0.700572 0.039500 O\n0.097438 0.299428 0.960501 O\n",
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{
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"created_at": "2022-09-04T14:37:53.390342Z",
"updated_at": "2022-09-04T14:37:53.390365Z",
"structure_string": "Ba6 Na2 Bi2 O12\n1.0\n7.319448 -0.007560 -0.236069\n-0.243561 7.315398 -0.236069\n-0.007320 -0.007560 7.323250\nBa Na Bi O\n6 2 2 12\ndirect\n0.897637 0.250000 0.602363 Ba\n0.102364 0.750000 0.397636 Ba\n0.602364 0.897637 0.250000 Ba\n0.750000 0.397637 0.102363 Ba\n0.397637 0.102363 0.750000 Ba\n0.250000 0.602364 0.897636 Ba\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.417700 0.551592 0.218868 O\n0.551592 0.218868 0.417700 O\n0.281133 0.948408 0.082300 O\n0.082300 0.281132 0.948408 O\n0.781133 0.582300 0.448408 O\n0.917700 0.718868 0.051592 O\n0.051592 0.917700 0.718868 O\n0.948408 0.082300 0.281132 O\n0.718868 0.051592 0.917700 O\n0.218868 0.417700 0.551592 O\n0.582300 0.448408 0.781132 O\n0.448408 0.781133 0.582300 O\n",
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{
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"created_at": "2022-09-04T14:38:53.774784Z",
"updated_at": "2022-09-04T14:38:53.774811Z",
"structure_string": "Sr6 In2 Ni2 O12\n1.0\n6.633726 0.036024 -0.292554\n-0.217892 6.851483 -0.210792\n-0.046105 0.036894 6.639999\nSr In Ni O\n6 2 2 12\ndirect\n0.620454 0.877982 0.252065 Sr\n0.879835 0.249997 0.620153 Sr\n0.247936 0.622016 0.879561 Sr\n0.120164 0.750002 0.379850 Sr\n0.752066 0.377982 0.120439 Sr\n0.379549 0.122015 0.747934 Sr\n0.254504 0.250006 0.245492 In\n0.745498 0.749993 0.754510 In\n0.500001 0.499999 0.500001 Ni\n1.000000 -0.000001 1.000000 Ni\n0.964532 0.085732 0.282230 O\n0.583449 0.454822 0.779251 O\n0.782228 0.585717 0.464540 O\n0.455598 0.796103 0.596755 O\n0.720746 0.045175 0.916550 O\n0.544404 0.203895 0.403247 O\n0.035471 0.914267 0.717773 O\n0.416554 0.545180 0.220749 O\n0.217771 0.414282 0.535461 O\n0.096746 0.296094 0.955582 O\n0.903253 0.703905 0.044420 O\n0.279256 0.954822 0.083450 O\n",
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:38:54.073910Z",
"updated_at": "2022-09-04T14:38:54.073936Z",
"structure_string": "Ba6 U2 Ag2 S12\n1.0\n8.471208 0.004042 -0.395119\n-0.414166 8.461078 -0.395119\n0.003847 0.004042 8.480416\nBa U Ag S\n6 2 2 12\ndirect\n0.375455 0.124545 0.750000 Ba\n0.750000 0.375455 0.124545 Ba\n0.124545 0.750000 0.375455 Ba\n0.250000 0.624545 0.875455 Ba\n0.875455 0.250000 0.624545 Ba\n0.624545 0.875455 0.250000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.951617 0.083832 0.295309 S\n0.583832 0.451617 0.795309 S\n0.451617 0.795309 0.583832 S\n0.795309 0.583832 0.451617 S\n0.916168 0.704691 0.048383 S\n0.204692 0.416168 0.548383 S\n0.048383 0.916168 0.704692 S\n0.416168 0.548383 0.204691 S\n0.548383 0.204691 0.416168 S\n0.295308 0.951617 0.083832 S\n0.704692 0.048383 0.916169 S\n0.083832 0.295308 0.951618 S\n",
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:38:08.164555Z",
"updated_at": "2022-09-04T14:38:08.164587Z",
"structure_string": "Tl1 Cd1 N3 O6\n1.0\n5.788456 0.000000 0.000000\n-0.000000 5.788456 -0.000000\n-0.000000 0.000000 5.788456\nTl Cd N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.714878 O\n0.000000 0.714878 0.500000 O\n0.000000 0.285123 0.500000 O\n0.500000 0.000000 0.285123 O\n0.285123 0.500000 0.000000 O\n0.714878 0.500000 0.000000 O\n",
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"elements": [
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],
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"formula_full": "Tl1 Cd1 N3 O6",
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{
"id": "jvasp-34752",
"created_at": "2022-09-04T14:38:13.706677Z",
"updated_at": "2022-09-04T14:38:13.706696Z",
"structure_string": "K1 Cd1 N3 O6\n1.0\n5.733485 -0.000000 -0.000000\n0.000000 5.733485 -0.000000\n-0.000000 0.000000 5.733485\nK Cd N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.717886 O\n0.000000 0.717886 0.500000 O\n0.000000 0.282113 0.500000 O\n0.500000 0.000000 0.282113 O\n0.282113 0.500000 0.000000 O\n0.717886 0.500000 0.000000 O\n",
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],
"chemical_system": "Cd-K-N-O",
"density": 2.550823009474462,
"density_atomic": 0.05836287040544111,
"volume": 188.47599378824387,
"volume_molar": 10.318445131579002,
"formula_full": "K1 Cd1 N3 O6",
"formula_reduced": "KCd(NO2)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 3.0153362272727264,
"spacegroup": 200
}
]
}