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{
"id": "jvasp-22143",
"created_at": "2022-09-04T14:37:44.729725Z",
"updated_at": "2022-09-04T14:37:44.729750Z",
"structure_string": "Sr6 Cd2 Ir2 O12\n1.0\n6.827001 0.049024 -0.037624\n-0.038100 6.827070 -0.037624\n0.048402 0.049024 6.826933\nSr Cd Ir O\n6 2 2 12\ndirect\n0.750000 0.387477 0.112523 Sr\n0.387477 0.112522 0.750000 Sr\n0.612523 0.887477 0.250001 Sr\n0.112523 0.750000 0.387478 Sr\n0.250000 0.612522 0.887477 Sr\n0.887477 0.249999 0.612523 Sr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.749999 0.750001 Cd\n0.500000 0.499999 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.084105 0.283928 0.947885 O\n0.783928 0.584104 0.447886 O\n0.552115 0.216071 0.415895 O\n0.415895 0.552115 0.216072 O\n0.216072 0.415894 0.552115 O\n0.716071 0.052114 0.915895 O\n0.915895 0.716071 0.052116 O\n0.052115 0.915894 0.716072 O\n0.447885 0.783928 0.584106 O\n0.584105 0.447884 0.783929 O\n0.947885 0.084104 0.283929 O\n0.283928 0.947885 0.084106 O\n",
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{
"id": "jvasp-34675",
"created_at": "2022-09-04T14:38:05.737542Z",
"updated_at": "2022-09-04T14:38:05.737568Z",
"structure_string": "K6 Re2 Cl2 F12\n1.0\n8.173698 0.000000 0.000000\n-0.000000 8.173698 -0.000000\n-0.000000 0.000000 6.010743\nK Re Cl F\n6 2 2 12\ndirect\n0.678751 0.178751 0.500000 K\n0.821249 0.678751 0.500000 K\n0.500000 0.500000 0.000000 K\n0.178751 0.321249 0.500000 K\n0.321249 0.821249 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.500000 Cl\n0.384458 0.115543 0.245333 F\n0.615543 0.884458 0.245333 F\n0.671845 0.171844 0.000000 F\n0.115543 0.615543 0.245333 F\n0.828156 0.671845 0.000000 F\n0.884458 0.384458 0.245333 F\n0.884458 0.384458 0.754666 F\n0.171844 0.328156 0.000000 F\n0.615543 0.884458 0.754666 F\n0.115543 0.615543 0.754666 F\n0.384458 0.115543 0.754666 F\n0.328156 0.828156 0.000000 F\n",
"nsites": 22,
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"volume": 401.5737667000495,
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"formula_full": "K6 Re2 Cl2 F12",
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{
"id": "jvasp-59744",
"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",
"nsites": 11,
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"elements": [
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"density_atomic": 0.05671585400390917,
"volume": 193.94929677408754,
"volume_molar": 10.618090595241537,
"formula_full": "Tl1 Cd1 N3 O6",
"formula_reduced": "TlCd(NO2)3",
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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",
"nsites": 11,
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"elements": [
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"density_atomic": 0.05836287040544111,
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"formula_full": "K1 Cd1 N3 O6",
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{
"id": "jvasp-45259",
"created_at": "2022-09-04T14:38:05.908439Z",
"updated_at": "2022-09-04T14:38:05.908459Z",
"structure_string": "Na2 Sr6 Sb2 O12\n1.0\n6.879738 -0.004854 -0.141887\n-0.144743 6.878217 -0.141887\n-0.004756 -0.004854 6.881200\nNa Sr Sb O\n2 6 2 12\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.898711 0.250001 0.601289 Sr\n0.398710 0.101290 0.750000 Sr\n0.750000 0.398711 0.101289 Sr\n0.101290 0.750001 0.398710 Sr\n0.601290 0.898712 0.249999 Sr\n0.250000 0.601290 0.898710 Sr\n0.500000 0.500001 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.074910 0.280790 0.945473 O\n0.780790 0.574911 0.445473 O\n0.554527 0.219211 0.425090 O\n0.425090 0.554527 0.219210 O\n0.219211 0.425091 0.554526 O\n0.719210 0.054528 0.925090 O\n0.925091 0.719212 0.054526 O\n0.054527 0.925091 0.719210 O\n0.445474 0.780790 0.574910 O\n0.574910 0.445474 0.780789 O\n0.945474 0.074911 0.280789 O\n0.280790 0.945474 0.074910 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Na2 Sr6 Sb2 O12",
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"formula_anonymous": "ABC3D6",
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{
"id": "jvasp-24357",
"created_at": "2022-09-04T14:37:07.139804Z",
"updated_at": "2022-09-04T14:37:07.139827Z",
"structure_string": "Sr6 Ca2 Ir2 O12\n1.0\n6.827558 -0.003948 -0.156336\n-0.159867 6.825688 -0.156336\n-0.003859 -0.003948 6.829347\nSr Ca Ir O\n6 2 2 12\ndirect\n0.750000 0.385550 0.114449 Sr\n0.614449 0.885551 0.249999 Sr\n0.885551 0.250000 0.614449 Sr\n0.114449 0.750000 0.385550 Sr\n0.385551 0.114449 0.750000 Sr\n0.250000 0.614449 0.885550 Sr\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.917587 0.713103 0.050541 O\n0.050542 0.917587 0.713103 O\n0.082412 0.286897 0.949458 O\n0.949458 0.082412 0.286896 O\n0.550542 0.213103 0.417587 O\n0.213103 0.417587 0.550542 O\n0.449458 0.786897 0.582412 O\n0.417587 0.550542 0.213103 O\n0.286896 0.949458 0.082412 O\n0.713103 0.050541 0.917587 O\n0.582412 0.449458 0.786896 O\n0.786897 0.582412 0.449457 O\n",
"nsites": 22,
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],
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"formula_full": "Sr6 Ca2 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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"density": 4.706609843086591,
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"formula_full": "Ca6 Cu2 Rh2 O12",
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},
{
"id": "jvasp-10727",
"created_at": "2022-09-04T14:37:27.167624Z",
"updated_at": "2022-09-04T14:37:27.167660Z",
"structure_string": "Rb1 Cd1 N3 O6\n1.0\n5.385911 -0.014981 -0.056479\n-0.056916 5.385631 -0.056479\n-0.014865 -0.014981 5.386186\nRb Cd N O\n1 1 3 6\ndirect\n0.547628 0.547628 0.547628 Rb\n0.012111 0.012111 0.012111 Cd\n0.071504 0.464561 0.028189 N\n0.464562 0.028189 0.071504 N\n0.028190 0.071504 0.464562 N\n0.580681 0.231463 0.069675 O\n0.069675 0.580682 0.231463 O\n0.833436 0.061545 0.594637 O\n0.594636 0.833436 0.061545 O\n0.061545 0.594636 0.833436 O\n0.231463 0.069676 0.580682 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:37:27.804317Z",
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"structure_string": "Tl1 Cd1 N3 O6\n1.0\n5.380294 -0.019689 -0.059917\n-0.060369 5.379991 -0.059917\n-0.019540 -0.019689 5.380592\nTl Cd N O\n1 1 3 6\ndirect\n0.626840 0.626840 0.626840 Tl\n0.099507 0.099507 0.099507 Cd\n0.161526 0.552184 0.114671 N\n0.552184 0.114672 0.161525 N\n0.114672 0.161526 0.552184 N\n0.669770 0.318030 0.160141 O\n0.160142 0.669770 0.318030 O\n0.919755 0.150836 0.682067 O\n0.682067 0.919755 0.150836 O\n0.150836 0.682068 0.919755 O\n0.318030 0.160142 0.669770 O\n",
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{
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"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": "2022-09-04T14:38:54.073910Z",
"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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{
"id": "jvasp-119621",
"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",
"nsites": 22,
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"elements": [
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],
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}
]
}