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{
"id": "jvasp-57438",
"created_at": "2022-09-04T14:37:28.100253Z",
"updated_at": "2022-09-04T14:37:28.100273Z",
"structure_string": "Ba4 Pr2 Ir2 O12\n1.0\n6.085285 -0.000000 0.000000\n0.000000 6.085285 -0.000000\n-0.000000 -0.000000 8.613992\nBa Pr Ir O\n4 2 2 12\ndirect\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.500000 0.250000 Ba\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.740015 0.279964 0.500000 O\n0.259985 0.720036 0.500000 O\n0.500000 0.500000 0.730105 O\n0.000000 0.000000 0.230105 O\n0.279964 0.259985 0.500000 O\n0.500000 0.500000 0.269895 O\n0.220036 0.759986 0.000000 O\n0.000000 0.000000 0.769895 O\n0.759986 0.779965 0.000000 O\n0.779965 0.240015 0.000000 O\n0.720036 0.740015 0.500000 O\n0.240015 0.220036 0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:37:28.491059Z",
"structure_string": "Mg2 Sn2 Ge4 O12\n1.0\n5.197004 -0.274653 0.865179\n1.052122 7.026315 0.348148\n-0.459401 -0.336348 7.090352\nMg Sn Ge O\n2 2 4 12\ndirect\n0.750000 0.299055 0.700945 Mg\n0.250000 0.700944 0.299056 Mg\n0.749999 0.886138 0.113862 Sn\n0.250000 0.113861 0.886139 Sn\n0.795108 0.400362 0.202297 Ge\n0.704891 0.797703 0.599639 Ge\n0.204891 0.599638 0.797704 Ge\n0.295108 0.202296 0.400362 Ge\n0.644064 0.019050 0.712032 O\n0.855935 0.287968 0.980950 O\n0.606044 0.615848 0.185397 O\n0.893954 0.814603 0.384152 O\n0.393955 0.384151 0.814603 O\n0.887227 0.596273 0.708160 O\n0.112773 0.403726 0.291841 O\n0.387227 0.708159 0.596274 O\n0.144064 0.712032 0.019051 O\n0.612772 0.291841 0.403726 O\n0.106045 0.185396 0.615848 O\n0.355936 0.980949 0.287968 O\n",
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"formula_full": "Mg2 Sn2 Ge4 O12",
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{
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"created_at": "2022-09-04T14:37:28.497461Z",
"updated_at": "2022-09-04T14:37:28.497488Z",
"structure_string": "Ca2 Sn2 Ge4 O12\n1.0\n5.444647 -0.168421 1.036705\n1.204478 7.177242 0.698397\n-0.276802 -0.038107 7.305701\nCa Sn Ge O\n2 2 4 12\ndirect\n0.750001 0.329923 0.670076 Ca\n0.250001 0.670076 0.329924 Ca\n0.750001 0.892404 0.107596 Sn\n0.250001 0.107596 0.892403 Sn\n0.776146 0.394382 0.184789 Ge\n0.723856 0.815211 0.605618 Ge\n0.223856 0.605617 0.815211 Ge\n0.276145 0.184789 0.394382 Ge\n0.642274 0.022699 0.712192 O\n0.857728 0.287807 0.977300 O\n0.632894 0.623716 0.159343 O\n0.867108 0.840657 0.376284 O\n0.367108 0.376284 0.840657 O\n0.962957 0.626005 0.682312 O\n0.037044 0.373995 0.317687 O\n0.462957 0.682313 0.626005 O\n0.142274 0.712193 0.022700 O\n0.537044 0.317687 0.373994 O\n0.132893 0.159343 0.623716 O\n0.357727 0.977300 0.287807 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 289.160393411916,
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"formula_full": "Ca2 Sn2 Ge4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-49638",
"created_at": "2022-09-04T14:37:07.367988Z",
"updated_at": "2022-09-04T14:37:07.368010Z",
"structure_string": "Mg4 Ni2 Sb2 O12\n1.0\n0.000000 5.077379 -0.135115\n7.601372 0.000000 0.000000\n0.000000 -0.182967 -5.305131\nMg Ni Sb O\n4 2 2 12\ndirect\n0.477772 0.750000 0.420642 Mg\n0.522228 0.250000 0.579359 Mg\n0.016458 0.750000 0.951730 Mg\n-0.016458 0.250000 0.048270 Mg\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.317491 0.573441 0.690524 O\n0.634254 0.750000 0.066702 O\n0.682508 0.073441 0.309476 O\n0.141925 0.250000 0.430798 O\n0.188348 0.926177 0.191210 O\n0.811651 0.073823 0.808791 O\n0.188348 0.573823 0.191210 O\n0.317491 0.926559 0.690524 O\n0.858075 0.750000 0.569203 O\n0.682508 0.426559 0.309476 O\n0.811651 0.426177 0.808791 O\n0.365746 0.250000 0.933299 O\n",
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"formula_full": "Mg4 Ni2 Sb2 O12",
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{
"id": "jvasp-45596",
"created_at": "2022-09-04T14:37:28.239301Z",
"updated_at": "2022-09-04T14:37:28.239327Z",
"structure_string": "Mg2 Mn2 Ge4 O12\n1.0\n5.160758 -0.235039 0.900311\n1.045920 6.601814 0.573197\n-0.327658 -0.088912 6.700088\nMg Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.272505 0.727495 Mg\n0.250000 0.727495 0.272505 Mg\n0.750000 0.906036 0.093964 Mn\n0.250000 0.093964 0.906037 Mn\n0.787453 0.396634 0.207826 Ge\n0.712548 0.792173 0.603366 Ge\n0.212548 0.603366 0.792174 Ge\n0.287452 0.207826 0.396634 Ge\n0.638363 0.976992 0.785503 O\n0.861637 0.214498 0.023007 O\n0.611087 0.624066 0.146132 O\n0.888913 0.853868 0.375934 O\n0.388913 0.375934 0.853869 O\n0.899422 0.567553 0.709637 O\n0.100578 0.432447 0.290364 O\n0.399422 0.709636 0.567554 O\n0.138363 0.785502 0.976993 O\n0.600578 0.290363 0.432447 O\n0.111087 0.146132 0.624066 O\n0.361637 0.023007 0.214498 O\n",
"nsites": 20,
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"density": 4.586405350729803,
"density_atomic": 0.0861725522270791,
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"formula_full": "Mg2 Mn2 Ge4 O12",
"formula_reduced": "MgMn(GeO3)2",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-107599",
"created_at": "2022-09-04T14:37:17.123148Z",
"updated_at": "2022-09-04T14:37:17.123168Z",
"structure_string": "K2 Na1 Ce1 Br6\n1.0\n6.961525 -0.000000 4.019238\n2.320508 6.563388 4.019238\n-0.000000 -0.000000 8.038476\nK Na Ce Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ce\n0.747482 0.252517 0.252518 Br\n0.252517 0.252517 0.747483 Br\n0.252517 0.747483 0.747483 Br\n0.252517 0.747483 0.252517 Br\n0.747482 0.252517 0.747484 Br\n0.747483 0.747483 0.252518 Br\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.027226625315190375,
"volume": 367.28753138644635,
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"formula_full": "K2 Na1 Ce1 Br6",
"formula_reduced": "K2NaCeBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-21422",
"created_at": "2022-09-04T14:37:10.815504Z",
"updated_at": "2022-09-04T14:37:10.815527Z",
"structure_string": "Ba2 Ca1 Os1 O6\n1.0\n5.161389 0.000000 2.979930\n1.720463 4.866204 2.979930\n-0.000000 -0.000000 5.959859\nBa Ca Os O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.749999 0.750001 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Os\n0.230644 0.769356 0.769357 O\n0.230644 0.769356 0.230644 O\n0.769356 0.230644 0.769357 O\n0.230644 0.230644 0.769357 O\n0.769356 0.230644 0.230644 O\n0.769356 0.769356 0.230644 O\n",
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"volume": 149.6900345038183,
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"formula_full": "Ba2 Ca1 Os1 O6",
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"spacegroup": 225
},
{
"id": "jvasp-103160",
"created_at": "2022-09-04T14:37:10.817024Z",
"updated_at": "2022-09-04T14:37:10.817046Z",
"structure_string": "K2 Na1 In1 Cl6\n1.0\n6.343225 0.000000 3.662263\n2.114408 5.980450 3.662263\n-0.000000 -0.000000 7.324525\nK Na In Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.756777 0.243223 0.243223 Cl\n0.243224 0.243223 0.756777 Cl\n0.243224 0.756777 0.756777 Cl\n0.243224 0.756777 0.243223 Cl\n0.756777 0.243223 0.756776 Cl\n0.756777 0.756777 0.243223 Cl\n",
"nsites": 10,
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{
"id": "jvasp-21347",
"created_at": "2022-09-04T14:37:08.033075Z",
"updated_at": "2022-09-04T14:37:08.033109Z",
"structure_string": "Ca2 Cr2 Si4 O12\n1.0\n5.157354 -0.005868 1.056897\n1.237638 6.640718 0.594138\n-0.037810 -0.011614 6.781027\nCa Cr Si O\n2 2 4 12\ndirect\n0.750000 0.300762 0.699239 Ca\n0.250001 0.699238 0.300764 Ca\n0.249999 0.095273 0.904729 Cr\n0.749999 0.904730 0.095272 Cr\n0.274101 0.193518 0.379647 Si\n0.225898 0.620354 0.806483 Si\n0.774101 0.379647 0.193518 Si\n0.725899 0.806483 0.620354 Si\n0.639996 0.975460 0.789334 O\n0.860004 0.210665 0.024541 O\n0.672308 0.606531 0.116576 O\n0.827690 0.883426 0.393469 O\n0.327690 0.393468 0.883426 O\n0.982687 0.628063 0.675175 O\n0.017312 0.371937 0.324826 O\n0.482688 0.675175 0.628065 O\n0.360003 0.024541 0.210667 O\n0.517312 0.324827 0.371936 O\n0.172309 0.116574 0.606532 O\n0.139997 0.789335 0.975460 O\n",
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{
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"created_at": "2022-09-04T14:37:10.843671Z",
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"structure_string": "K2 In1 Cu1 Cl6\n1.0\n6.157250 -0.000000 3.554890\n2.052417 5.805111 3.554890\n-0.000000 -0.000000 7.109780\nK In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.745846 0.254154 0.254154 Cl\n0.254154 0.254154 0.745846 Cl\n0.254154 0.745846 0.745846 Cl\n0.254154 0.745846 0.254153 Cl\n0.745846 0.254154 0.745846 Cl\n0.745847 0.745846 0.254153 Cl\n",
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"formula_full": "K2 In1 Cu1 Cl6",
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},
{
"id": "jvasp-49203",
"created_at": "2022-09-04T14:37:18.117595Z",
"updated_at": "2022-09-04T14:37:18.117621Z",
"structure_string": "Sr4 Ca2 U2 O12\n1.0\n0.000000 5.951673 -0.004149\n6.116528 0.000000 0.000000\n0.000000 -5.912993 -8.476958\nSr Ca U O\n4 2 2 12\ndirect\n0.734224 0.548637 0.247493 Sr\n0.265776 0.048636 0.252508 Sr\n0.734224 0.951364 0.747493 Sr\n0.265776 0.451364 0.752508 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.247501 0.719367 0.560946 O\n0.752500 0.219366 0.939055 O\n0.666236 0.688869 0.950414 O\n0.333765 0.188869 0.549587 O\n0.333765 0.311131 0.049587 O\n0.130662 0.042755 0.734952 O\n0.869338 0.957246 0.265049 O\n0.130662 0.457245 0.234952 O\n0.247501 0.780634 0.060946 O\n0.869338 0.542755 0.765049 O\n0.666235 0.811131 0.450414 O\n0.752499 0.280634 0.439055 O\n",
"nsites": 20,
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],
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"formula_full": "Sr4 Ca2 U2 O12",
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{
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"created_at": "2022-09-04T14:37:28.584889Z",
"updated_at": "2022-09-04T14:37:28.584923Z",
"structure_string": "Zn2 Cu2 Ge4 O12\n1.0\n5.098079 -0.100326 1.033371\n1.224340 6.629853 0.574927\n-0.163011 -0.127959 6.763251\nZn Cu Ge O\n2 2 4 12\ndirect\n0.750000 0.264963 0.735036 Zn\n0.250000 0.735036 0.264964 Zn\n0.750000 0.904996 0.095003 Cu\n0.250000 0.095003 0.904997 Cu\n0.787436 0.392831 0.206639 Ge\n0.712565 0.793360 0.607169 Ge\n0.212565 0.607168 0.793361 Ge\n0.287436 0.206639 0.392831 Ge\n0.622678 0.976937 0.796287 O\n0.877323 0.203713 0.023062 O\n0.615289 0.624940 0.137217 O\n0.884712 0.862783 0.375059 O\n0.384712 0.375058 0.862784 O\n0.911325 0.573475 0.707718 O\n0.088675 0.426524 0.292283 O\n0.411325 0.707717 0.573476 O\n0.122678 0.796286 0.976938 O\n0.588675 0.292282 0.426524 O\n0.115289 0.137216 0.624941 O\n0.377323 0.023062 0.203713 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Zn2 Cu2 Ge4 O12",
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]
}