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{
"id": "jvasp-30656",
"created_at": "2022-09-04T14:37:32.454314Z",
"updated_at": "2022-09-04T14:37:32.454339Z",
"structure_string": "Mg4 Sn4 O8\n1.0\n3.173911 -0.343345 0.931562\n0.601245 9.200028 1.405814\n0.618574 0.892043 8.799118\nMg Sn O\n4 4 8\ndirect\n0.401679 0.006386 0.350956 Mg\n0.594329 0.973531 0.677258 Mg\n0.203420 0.778654 0.122844 Mg\n0.792632 0.201271 0.905355 Mg\n0.350425 0.291236 0.579670 Sn\n0.026293 0.314707 0.205305 Sn\n0.969726 0.665203 0.822892 Sn\n0.645635 0.688684 0.448530 Sn\n0.211851 0.843635 0.587913 O\n0.383896 0.305383 0.810874 O\n0.612156 0.674541 0.217327 O\n0.784164 0.136279 0.440291 O\n0.026003 0.080828 0.741464 O\n0.578055 0.186302 0.144207 O\n0.970028 0.899092 0.286742 O\n0.417964 0.793606 0.883994 O\n",
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{
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"updated_at": "2022-09-04T14:37:32.465417Z",
"structure_string": "Li4 Ca4 Ge8\n1.0\n3.934454 0.000000 0.000000\n0.000000 8.001940 0.000000\n0.000000 0.000000 10.679242\nLi Ca Ge\n4 4 8\ndirect\n0.250000 0.491631 0.110780 Li\n0.250000 0.991631 0.389219 Li\n0.749999 0.508369 0.889219 Li\n0.749999 0.008369 0.610780 Li\n0.749999 0.367605 0.364631 Ca\n0.250000 0.132395 0.864631 Ca\n0.250000 0.632395 0.635368 Ca\n0.749999 0.867605 0.135369 Ca\n0.250000 0.726474 0.937962 Ge\n0.250000 0.659493 0.319338 Ge\n0.749999 0.840507 0.819337 Ge\n0.250000 0.159493 0.180662 Ge\n0.749999 0.273526 0.062038 Ge\n0.250000 0.226474 0.562038 Ge\n0.749999 0.773526 0.437962 Ge\n0.749999 0.340507 0.680662 Ge\n",
"nsites": 16,
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"elements": [
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"Ca",
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"density": 3.798970523165681,
"density_atomic": 0.04758825629150582,
"volume": 336.2174041845675,
"volume_molar": 12.65467833725799,
"formula_full": "Li4 Ca4 Ge8",
"formula_reduced": "LiCaGe2",
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"spacegroup": 62
},
{
"id": "jvasp-57829",
"created_at": "2022-09-04T14:37:16.458995Z",
"updated_at": "2022-09-04T14:37:16.459020Z",
"structure_string": "Na2 Ag2 N4 O8\n1.0\n6.106376 -0.103884 -2.214843\n-2.992965 5.323606 -2.214843\n0.130809 0.219306 6.734666\nNa Ag N O\n2 2 4 8\ndirect\n0.763575 0.236426 0.500001 Na\n0.513575 0.486426 0.000001 Na\n0.249144 0.750858 0.500001 Ag\n0.999144 0.000857 0.000001 Ag\n0.519375 0.480627 0.500001 N\n0.269374 0.730626 0.000001 N\n0.793944 0.206058 0.000001 N\n0.043943 0.956058 0.500001 N\n0.791260 0.329819 0.186868 O\n0.670183 0.208741 0.813135 O\n0.854394 0.892952 0.313135 O\n0.410338 0.502917 0.320732 O\n0.107050 0.145607 0.686867 O\n0.067814 0.660394 0.820732 O\n0.497084 0.589664 0.679271 O\n0.339607 0.932187 0.179271 O\n",
"nsites": 16,
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"O"
],
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"density_atomic": 0.07180412129787445,
"volume": 222.82843534321802,
"volume_molar": 8.38690126854636,
"formula_full": "Na2 Ag2 N4 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 43
},
{
"id": "jvasp-9793",
"created_at": "2022-09-04T14:37:16.089657Z",
"updated_at": "2022-09-04T14:37:16.089677Z",
"structure_string": "Cd2 Cu4 Si2 S8\n1.0\n6.298310 0.000000 0.000000\n0.000000 6.495611 0.000000\n0.000000 0.000000 7.656219\nCd Cu Si S\n2 4 2 8\ndirect\n0.126991 0.652239 0.000000 Cd\n0.626991 0.347761 0.500000 Cd\n0.130512 0.175780 0.748353 Cu\n0.630512 0.824220 0.751647 Cu\n0.130512 0.175780 0.251647 Cu\n0.630512 0.824220 0.248353 Cu\n0.122914 0.680507 0.500000 Si\n0.622914 0.319493 0.000000 Si\n0.032688 0.359357 0.500000 S\n0.464907 0.707922 0.500000 S\n0.964907 0.292078 0.000000 S\n0.495738 0.159492 0.224194 S\n0.495738 0.159492 0.775806 S\n0.995738 0.840508 0.724194 S\n0.532689 0.640643 0.000000 S\n0.995738 0.840508 0.275806 S\n",
"nsites": 16,
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"S"
],
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"density": 4.197103779709508,
"density_atomic": 0.05108125912711227,
"volume": 313.22642145889705,
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"formula_full": "Cd2 Cu4 Si2 S8",
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"spacegroup": 31
},
{
"id": "jvasp-13904",
"created_at": "2022-09-04T14:37:32.561369Z",
"updated_at": "2022-09-04T14:37:32.561395Z",
"structure_string": "Ag4 Cl4 O8\n1.0\n6.000444 0.000000 0.000000\n0.000000 6.102189 0.000000\n0.000000 0.000000 6.656250\nAg Cl O\n4 4 8\ndirect\n0.500000 0.250000 0.104224 Ag\n0.000000 0.250000 0.895776 Ag\n0.500000 0.750000 0.895776 Ag\n0.000000 0.750000 0.104224 Ag\n0.000000 0.750000 0.621618 Cl\n0.000000 0.250000 0.378382 Cl\n0.500000 0.750000 0.378382 Cl\n0.500000 0.250000 0.621618 Cl\n0.653925 0.396250 0.765503 O\n0.153926 0.103750 0.234497 O\n0.846074 0.396250 0.234497 O\n0.346074 0.103750 0.765503 O\n0.346074 0.603751 0.234497 O\n0.653925 0.896250 0.234497 O\n0.153926 0.603751 0.765503 O\n0.846074 0.896250 0.765503 O\n",
"nsites": 16,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Ag-Cl-O",
"density": 4.777953116911064,
"density_atomic": 0.0656479722214526,
"volume": 243.72420744431588,
"volume_molar": 9.173384274056938,
"formula_full": "Ag4 Cl4 O8",
"formula_reduced": "AgClO2",
"formula_anonymous": "ABC2",
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"spacegroup": 54
},
{
"id": "jvasp-9527",
"created_at": "2022-09-04T14:37:16.164770Z",
"updated_at": "2022-09-04T14:37:16.164795Z",
"structure_string": "V2 Zn2 S2 F10\n1.0\n6.029803 0.336833 -0.038310\n-2.459929 5.913441 -0.347110\n-2.640369 -1.881516 7.477571\nV Zn S F\n2 2 2 10\ndirect\n-0.002249 0.500807 -0.000664 V\n0.497765 0.000799 -0.000664 V\n0.695616 0.605197 0.264947 Zn\n0.299868 0.396379 0.733715 Zn\n0.651960 0.648914 0.535628 S\n0.343478 0.352586 0.463020 S\n0.296662 0.116450 0.830321 F\n0.681936 0.528206 0.913372 F\n0.698864 0.885141 0.168348 F\n0.313550 0.473374 0.085289 F\n-0.018200 0.393630 0.760149 F\n0.584489 0.242092 0.195864 F\n0.013727 0.608010 0.238522 F\n0.411057 0.759533 0.802803 F\n0.812141 0.182676 -0.020396 F\n0.183389 0.818936 0.019060 F\n",
"nsites": 16,
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"elements": [
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"Zn",
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"F"
],
"chemical_system": "F-S-V-Zn",
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"density_atomic": 0.05960854317930046,
"volume": 268.41790029782385,
"volume_molar": 10.102814863107133,
"formula_full": "V2 Zn2 S2 F10",
"formula_reduced": "VZnSF5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-10335",
"created_at": "2022-09-04T14:37:27.649597Z",
"updated_at": "2022-09-04T14:37:27.649605Z",
"structure_string": "Mg2 Mo4 O10\n1.0\n3.807287 -0.000060 0.000000\n-1.903738 5.198301 0.000000\n0.000000 0.000000 11.078189\nMg Mo O\n2 4 10\ndirect\n0.867642 0.734552 0.750000 Mg\n0.132359 0.265449 0.250000 Mg\n0.177860 0.355248 0.595539 Mo\n0.822141 0.644753 0.404460 Mo\n0.822141 0.644753 0.095540 Mo\n0.177860 0.355248 0.904461 Mo\n0.706322 0.413481 0.250000 O\n0.293679 0.586520 0.750000 O\n0.247093 0.494747 0.079117 O\n0.752909 0.505253 0.920883 O\n0.752909 0.505253 0.579117 O\n0.247093 0.494747 0.420882 O\n0.014754 0.028614 0.626505 O\n0.985246 0.971385 0.373495 O\n0.014754 0.028614 0.873496 O\n0.985246 0.971385 0.126506 O\n",
"nsites": 16,
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],
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"formula_full": "Mg2 Mo4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-9800",
"created_at": "2022-09-04T14:37:27.630647Z",
"updated_at": "2022-09-04T14:37:27.630657Z",
"structure_string": "Zn2 Bi4 O10\n1.0\n-3.799462 -0.069595 0.123475\n-0.103259 -5.238345 0.158742\n1.315969 0.730733 11.825253\nZn Bi O\n2 4 10\ndirect\n0.376875 0.795036 0.773039 Zn\n0.975304 0.132063 0.206270 Zn\n0.977384 0.279211 0.865058 Bi\n0.440387 0.602397 0.095642 Bi\n0.051982 0.684749 0.393871 Bi\n0.641880 0.275137 0.574746 Bi\n0.012579 0.535656 0.226971 O\n0.644534 0.493024 0.736585 O\n0.180284 0.646915 0.909607 O\n0.958247 0.312736 0.046762 O\n0.097706 0.535413 0.560689 O\n0.562803 0.512305 0.403384 O\n0.035885 0.053072 0.708291 O\n0.033158 0.074399 0.403653 O\n0.477441 -0.012288 0.190901 O\n0.504950 0.077328 0.889701 O\n",
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"formula_full": "Zn2 Bi4 O10",
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"spacegroup": 1
},
{
"id": "jvasp-10326",
"created_at": "2022-09-04T14:37:16.299888Z",
"updated_at": "2022-09-04T14:37:16.299915Z",
"structure_string": "Zn2 Sn4 O10\n1.0\n3.967517 -0.000000 -0.000000\n-1.983757 5.240512 0.000000\n-0.000000 0.000000 10.410376\nZn Sn O\n2 4 10\ndirect\n0.818714 0.637427 0.750000 Zn\n0.181287 0.362574 0.250000 Zn\n0.136153 0.272306 0.567440 Sn\n0.863848 0.727694 0.432560 Sn\n0.863848 0.727694 0.067441 Sn\n0.136153 0.272306 0.932561 Sn\n0.774395 0.548788 0.250000 O\n0.225606 0.451212 0.750000 O\n0.306669 0.613337 0.060398 O\n0.693333 0.386664 0.939602 O\n0.693333 0.386664 0.560398 O\n0.306669 0.613337 0.439601 O\n0.948568 0.897134 0.613324 O\n0.051432 0.102865 0.386676 O\n0.948568 0.897134 0.886676 O\n0.051432 0.102865 0.113325 O\n",
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"formula_full": "Zn2 Sn4 O10",
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{
"id": "jvasp-12510",
"created_at": "2022-09-04T14:37:27.820306Z",
"updated_at": "2022-09-04T14:37:27.820342Z",
"structure_string": "Cu8 Cl8\n1.0\n6.573816 -0.000000 -0.000000\n0.000000 6.573816 -0.000000\n0.000000 -0.000000 6.573816\nCu Cl\n8 8\ndirect\n0.618939 0.881062 0.118939 Cu\n0.881062 0.118939 0.618939 Cu\n0.118939 0.618939 0.881062 Cu\n0.381061 0.381061 0.381061 Cu\n0.381061 0.118939 0.881062 Cu\n0.118939 0.881062 0.381061 Cu\n0.881062 0.381061 0.118939 Cu\n0.618939 0.618939 0.618939 Cu\n0.155606 0.344394 0.655606 Cl\n0.344394 0.655606 0.155606 Cl\n0.655606 0.155606 0.344394 Cl\n0.844394 0.844394 0.844394 Cl\n0.844394 0.655606 0.344394 Cl\n0.655606 0.344394 0.844394 Cl\n0.344394 0.844394 0.655606 Cl\n0.155606 0.155606 0.155606 Cl\n",
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{
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"created_at": "2022-09-04T14:37:16.406312Z",
"updated_at": "2022-09-04T14:37:16.406346Z",
"structure_string": "Tl2 Pd6 O8\n1.0\n5.935938 -0.000000 3.427115\n1.978646 5.596456 3.427115\n0.000000 -0.000000 6.854231\nTl Pd O\n2 6 8\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.857624 0.857624 0.857624 O\n0.142377 0.142377 0.572870 O\n0.142377 0.572871 0.142377 O\n0.572871 0.142377 0.142377 O\n0.857624 0.427130 0.857624 O\n0.427130 0.857624 0.857624 O\n0.142377 0.142377 0.142377 O\n0.857624 0.857624 0.427130 O\n",
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],
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"formula_full": "Tl2 Pd6 O8",
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"spacegroup": 225
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{
"id": "jvasp-10353",
"created_at": "2022-09-04T14:37:27.562289Z",
"updated_at": "2022-09-04T14:37:27.562317Z",
"structure_string": "V4 Zn2 O10\n1.0\n3.614645 -0.000000 0.000000\n-1.807322 5.085631 -0.000000\n-0.000000 0.000000 11.345214\nV Zn O\n4 2 10\ndirect\n0.202636 0.405272 0.597878 V\n0.797364 0.594729 0.402122 V\n0.797364 0.594729 0.097878 V\n0.202636 0.405272 0.902122 V\n0.900279 0.800557 0.750000 Zn\n0.099721 0.199444 0.250000 Zn\n0.696634 0.393269 0.250000 O\n0.303366 0.606732 0.750000 O\n0.233974 0.467946 0.073472 O\n0.766027 0.532055 0.926527 O\n0.766027 0.532055 0.573472 O\n0.233974 0.467946 0.426526 O\n0.043327 0.086654 0.627834 O\n0.956672 0.913345 0.372166 O\n0.043327 0.086654 0.872166 O\n0.956672 0.913345 0.127835 O\n",
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"formula_full": "V4 Zn2 O10",
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}
]
}