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{
"id": "jvasp-54561",
"created_at": "2022-09-04T14:38:36.666497Z",
"updated_at": "2022-09-04T14:38:36.666516Z",
"structure_string": "Ca2 Sm2 Cu2 Cl2 O6\n1.0\n3.907934 0.000000 0.000000\n0.000000 3.907934 0.000000\n0.000000 0.000000 13.432649\nCa Sm Cu Cl O\n2 2 2 2 6\ndirect\n0.499999 0.000000 0.159234 Ca\n0.000000 0.499999 0.840766 Ca\n0.499999 0.000000 0.409923 Sm\n0.000000 0.499999 0.590077 Sm\n0.499999 0.000000 0.722136 Cu\n0.000000 0.499999 0.277864 Cu\n0.499999 0.000000 0.927059 Cl\n0.000000 0.499999 0.072941 Cl\n0.499999 0.499999 0.726366 O\n0.499999 0.499999 0.273634 O\n0.000000 0.000000 0.726366 O\n0.499999 0.499999 0.500000 O\n0.000000 0.000000 0.273634 O\n0.000000 0.000000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:38:36.668962Z",
"structure_string": "Mn2 V2 P4\n1.0\n3.118704 0.000000 0.000000\n0.000000 5.349976 0.000000\n0.000000 -0.000000 6.045657\nMn V P\n2 2 4\ndirect\n0.499999 0.490999 0.059978 Mn\n0.499999 0.990999 0.940022 Mn\n-0.000000 0.504387 0.451203 V\n-0.000000 0.004387 0.548797 V\n0.499999 0.311574 0.696587 P\n0.499999 0.811575 0.303413 P\n-0.000000 0.693041 0.829081 P\n-0.000000 0.193041 0.170920 P\n",
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},
{
"id": "jvasp-54491",
"created_at": "2022-09-04T14:38:36.670920Z",
"updated_at": "2022-09-04T14:38:36.670946Z",
"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.137058 0.000000 0.000000\n0.000000 9.297487 0.000000\n0.000000 0.000000 12.557915\nRb Zn Cl\n8 4 16\ndirect\n0.749264 0.871702 0.911510 Rb\n0.249264 0.478371 0.826962 Rb\n0.749264 0.521630 0.173038 Rb\n0.249264 0.978371 0.673037 Rb\n0.249264 0.628299 0.411510 Rb\n0.249264 0.128298 0.088490 Rb\n0.749264 0.371702 0.588490 Rb\n0.749264 0.021630 0.326962 Rb\n0.249361 0.726967 0.076755 Zn\n0.249361 0.226967 0.423245 Zn\n0.749361 0.773033 0.576755 Zn\n0.749361 0.273033 0.923245 Zn\n0.492102 0.173628 0.846093 Cl\n0.249185 0.313360 0.594060 Cl\n0.249526 0.983587 0.406860 Cl\n0.749185 0.186640 0.094061 Cl\n0.492102 0.673628 0.653906 Cl\n0.249526 0.483587 0.093140 Cl\n0.749185 0.686641 0.405939 Cl\n-0.007898 0.826373 0.153906 Cl\n0.249185 0.813360 0.905939 Cl\n-0.007898 0.326372 0.346094 Cl\n0.006699 0.673502 0.653726 Cl\n0.749527 0.016413 0.593140 Cl\n0.006699 0.173502 0.846273 Cl\n0.506699 0.826498 0.153726 Cl\n0.749527 0.516413 0.906860 Cl\n0.506699 0.326498 0.346273 Cl\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.03360126952950181,
"volume": 833.3018481761854,
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"formula_full": "Rb8 Zn4 Cl16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-58843",
"created_at": "2022-09-04T14:38:36.674302Z",
"updated_at": "2022-09-04T14:38:36.674328Z",
"structure_string": "Tl4 Cd4 Br12\n1.0\n4.168031 -0.000000 0.000000\n0.000000 9.393703 0.000000\n0.000000 0.000000 15.454657\nTl Cd Br\n4 4 12\ndirect\n0.250000 0.933253 0.324207 Tl\n0.750000 0.066746 0.675793 Tl\n0.250000 0.433254 0.175793 Tl\n0.750000 0.566746 0.824208 Tl\n0.250000 0.667323 0.557386 Cd\n0.750000 0.332677 0.442614 Cd\n0.250000 0.167323 0.942614 Cd\n0.750000 0.832677 0.057386 Cd\n0.250000 0.291278 0.784990 Br\n0.750000 0.708722 0.215011 Br\n0.750000 0.836741 0.493370 Br\n0.250000 0.163259 0.506630 Br\n0.750000 0.336741 0.006630 Br\n0.750000 0.474174 0.605476 Br\n0.750000 0.974174 0.894524 Br\n0.250000 0.025825 0.105476 Br\n0.750000 0.208722 0.284990 Br\n0.250000 0.525825 0.394524 Br\n0.250000 0.663258 0.993370 Br\n0.250000 0.791277 0.715011 Br\n",
"nsites": 20,
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"elements": [
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{
"id": "jvasp-59092",
"created_at": "2022-09-04T14:38:36.675826Z",
"updated_at": "2022-09-04T14:38:36.675854Z",
"structure_string": "Rb4 Ga4 Cl16\n1.0\n7.028187 0.000000 0.000000\n-0.000000 9.261600 0.000000\n0.000000 0.000000 11.053057\nRb Ga Cl\n4 4 16\ndirect\n0.750000 0.819842 0.682749 Rb\n0.250000 0.180158 0.317251 Rb\n0.250000 0.319842 0.817251 Rb\n0.750000 0.680158 0.182749 Rb\n0.250000 0.810475 0.931827 Ga\n0.750000 0.189525 0.068174 Ga\n0.750000 0.310475 0.568174 Ga\n0.250000 0.689525 0.431826 Ga\n-0.001786 0.830740 0.422941 Cl\n0.498214 0.169260 0.577059 Cl\n-0.001786 0.669260 0.922941 Cl\n0.498214 0.330740 0.077059 Cl\n0.001786 0.169260 0.577059 Cl\n0.501786 0.830740 0.422941 Cl\n0.250000 0.550974 0.270769 Cl\n0.250000 0.568315 0.602325 Cl\n0.750000 0.050974 0.229231 Cl\n0.250000 0.949026 0.770769 Cl\n0.501786 0.669260 0.922941 Cl\n0.750000 0.431685 0.397675 Cl\n0.750000 0.068315 0.897675 Cl\n0.250000 0.931685 0.102325 Cl\n0.750000 0.449026 0.729231 Cl\n0.001786 0.330740 0.077059 Cl\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-Ga-Rb",
"density": 2.7419396654059076,
"density_atomic": 0.03335796152670883,
"volume": 719.4684237759506,
"volume_molar": 18.05308383480877,
"formula_full": "Rb4 Ga4 Cl16",
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"formula_anonymous": "ABC4",
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"spacegroup": 62
},
{
"id": "jvasp-119659",
"created_at": "2022-09-04T14:38:36.677537Z",
"updated_at": "2022-09-04T14:38:36.677558Z",
"structure_string": "Ga2 Fe2 Ni2 O8\n1.0\n5.110179 0.020743 -2.917813\n-1.700861 4.796337 -2.954694\n-0.000065 -0.020743 5.884519\nGa Fe Ni O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000001 Ga\n-0.000000 0.500001 0.500001 Ga\n0.118963 0.868964 0.250001 Fe\n0.881037 0.131037 0.750001 Fe\n0.500000 0.500000 0.500001 Ni\n0.500000 -0.000000 0.000000 Ni\n0.257197 0.738731 0.981534 O\n0.257197 0.275666 0.518468 O\n0.254509 0.741165 0.513346 O\n0.727819 0.741165 0.986656 O\n0.742803 0.261270 0.018468 O\n0.742802 0.724335 0.481534 O\n0.745491 0.258835 0.486655 O\n0.272181 0.258835 0.013345 O\n",
"nsites": 14,
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],
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"density": 5.7247749431468105,
"density_atomic": 0.0972080785679695,
"volume": 144.0209518204906,
"volume_molar": 6.195103173229804,
"formula_full": "Ga2 Fe2 Ni2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-110696",
"created_at": "2022-09-04T14:38:36.688513Z",
"updated_at": "2022-09-04T14:38:36.688534Z",
"structure_string": "Na3 Au1 Cl6\n1.0\n6.249608 -0.000000 3.608213\n2.083203 5.892187 3.608213\n-0.000000 -0.000000 7.216425\nNa Au Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.756436 0.243564 0.243564 Cl\n0.243564 0.243564 0.756436 Cl\n0.243564 0.756436 0.756436 Cl\n0.243564 0.756436 0.243564 Cl\n0.756436 0.243564 0.756436 Cl\n0.756436 0.756436 0.243564 Cl\n",
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"volume": 265.7366167756947,
"volume_molar": 16.00303311309411,
"formula_full": "Na3 Au1 Cl6",
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{
"id": "jvasp-110856",
"created_at": "2022-09-04T14:38:36.689706Z",
"updated_at": "2022-09-04T14:38:36.689740Z",
"structure_string": "Sn3 Bi1\n1.0\n4.900059 -0.000000 0.000000\n0.000000 4.900059 0.000000\n-0.000000 -0.000000 4.900059\nSn Bi\n3 1\ndirect\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "jvasp-111063",
"created_at": "2022-09-04T14:38:36.690178Z",
"updated_at": "2022-09-04T14:38:36.690187Z",
"structure_string": "Fe6 Ge2 N1\n1.0\n3.801368 -0.000000 0.000000\n0.000000 3.801368 0.000000\n0.000000 0.000000 6.984081\nFe Ge N\n6 2 1\ndirect\n-0.000000 0.500000 -0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.271755 Fe\n0.000000 0.000000 0.728245 Fe\n0.500000 0.500000 0.257228 Ge\n0.500000 0.500000 0.742772 Ge\n0.000000 0.000000 0.000000 N\n",
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},
{
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"created_at": "2022-09-04T14:38:36.694286Z",
"updated_at": "2022-09-04T14:38:36.694317Z",
"structure_string": "Ca4 Cd8\n1.0\n3.008589 -5.211028 0.000000\n3.008589 5.211028 -0.000000\n0.000000 -0.000000 9.578587\nCa Cd\n4 8\ndirect\n0.333333 0.666667 0.059836 Ca\n0.666667 0.333333 0.559836 Ca\n0.666667 0.333333 0.940165 Ca\n0.333333 0.666667 0.440164 Ca\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.341753 0.170876 0.250000 Cd\n0.170876 0.341753 0.750000 Cd\n0.170876 0.829124 0.750000 Cd\n0.829124 0.170876 0.250000 Cd\n0.829124 0.658247 0.250000 Cd\n0.658247 0.829124 0.750000 Cd\n",
"nsites": 12,
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{
"id": "jvasp-119668",
"created_at": "2022-09-04T14:38:36.697099Z",
"updated_at": "2022-09-04T14:38:36.697125Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n3.852830 -0.000000 0.000000\n0.000000 12.634766 0.000000\n-0.000000 -0.000000 13.386155\nTb Mg S\n8 4 16\ndirect\n0.250000 0.118360 0.075967 Tb\n0.750000 0.881640 0.924033 Tb\n0.750000 0.381640 0.575967 Tb\n0.250000 0.618360 0.424033 Tb\n0.250000 0.137331 0.705981 Tb\n0.750000 0.862670 0.294019 Tb\n0.750000 0.362669 0.205981 Tb\n0.250000 0.637331 0.794019 Tb\n0.750000 0.611433 0.047214 Mg\n0.250000 0.388567 0.952785 Mg\n0.250000 0.888568 0.547214 Mg\n0.750000 0.111433 0.452785 Mg\n0.250000 0.737222 0.984950 S\n0.750000 0.262778 0.015050 S\n0.250000 0.725601 0.249344 S\n0.750000 0.274400 0.750655 S\n0.750000 0.774400 0.749344 S\n0.250000 0.225601 0.250656 S\n0.250000 0.527412 0.616465 S\n0.250000 0.992467 0.384267 S\n0.750000 0.972589 0.116466 S\n0.250000 0.027412 0.883534 S\n0.750000 0.507533 0.884266 S\n0.250000 0.492467 0.115733 S\n0.250000 0.237222 0.515050 S\n0.750000 0.007533 0.615733 S\n0.750000 0.472588 0.383534 S\n0.750000 0.762779 0.484950 S\n",
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{
"id": "jvasp-54505",
"created_at": "2022-09-04T14:38:36.700423Z",
"updated_at": "2022-09-04T14:38:36.700438Z",
"structure_string": "Ru2 C8 O8\n1.0\n-5.780118 0.000119 -0.004690\n-0.001474 -6.823728 0.010544\n2.891865 3.395906 6.991953\nRu C O\n2 8 8\ndirect\n-0.001243 0.000370 -0.001104 Ru\n0.498755 0.000246 0.998892 Ru\n0.872298 0.995825 0.746249 C\n0.125287 0.004933 0.251546 C\n0.938794 0.683756 0.879396 C\n0.372368 0.753906 0.746363 C\n0.058620 0.316983 0.118400 C\n0.558739 0.802409 0.118602 C\n0.625231 0.246568 0.251423 C\n0.438663 0.198090 0.879187 C\n0.200144 0.007315 0.401095 O\n0.297649 0.607710 0.596944 O\n0.402733 0.315317 0.807694 O\n0.902936 0.495602 0.808045 O\n0.594588 0.685196 0.190111 O\n0.797520 0.993476 0.596713 O\n0.094393 0.505139 0.189760 O\n0.700051 0.392747 0.400852 O\n",
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"density": 2.5653500518881933,
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"volume": 275.8907264435784,
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"formula_full": "Ru2 C8 O8",
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}
]
}