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{
"id": "jvasp-11400",
"created_at": "2022-09-04T14:37:34.115931Z",
"updated_at": "2022-09-04T14:37:34.115973Z",
"structure_string": "Ca2 Ta2 Al2 O10\n1.0\n5.455377 0.006063 -1.377767\n-1.995926 5.077150 -1.377767\n-0.005526 -0.008119 7.408524\nCa Ta Al O\n2 2 2 10\ndirect\n0.332820 0.667178 0.749999 Ca\n0.667178 0.332821 0.249999 Ca\n0.000000 0.000000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n0.683440 0.316559 0.749999 Al\n0.316559 0.683440 0.249999 Al\n0.075383 0.924616 0.749999 O\n0.924616 0.075384 0.249999 O\n0.097831 0.691102 0.386391 O\n0.308897 0.902168 0.113608 O\n0.902168 0.308897 0.613607 O\n0.691101 0.097831 0.886391 O\n0.367876 0.251525 0.585034 O\n0.748473 0.632123 0.914964 O\n0.632122 0.748474 0.414965 O\n0.251525 0.367877 0.085034 O\n",
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{
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"structure_string": "Na4 Zn2 Si2 O8\n1.0\n0.000000 5.292087 0.001584\n5.503005 0.000000 0.000000\n0.000000 -5.262404 -7.025551\nNa Zn Si O\n4 2 2 8\ndirect\n0.734961 0.677022 0.747096 Na\n0.484291 0.817131 0.992086 Na\n0.734961 0.322979 0.247096 Na\n0.484291 0.182870 0.492086 Na\n0.998173 0.812818 0.497647 Zn\n0.998174 0.187183 0.997647 Zn\n0.249483 0.686564 0.245285 Si\n0.249483 0.313437 0.745285 Si\n0.308053 0.208086 0.940475 O\n0.308053 0.791915 0.440475 O\n0.973450 0.159693 0.551982 O\n0.973449 0.840307 0.051982 O\n0.584799 0.291474 0.770921 O\n0.142697 0.397188 0.219009 O\n0.142697 0.602813 0.719009 O\n0.584799 0.708527 0.270921 O\n",
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"formula_full": "Na4 Zn2 Si2 O8",
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{
"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",
"nsites": 20,
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],
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"density": 5.267642214349746,
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"volume": 204.93969594623047,
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"formula_full": "Mg4 Ni2 Sb2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 11
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{
"id": "jvasp-35464",
"created_at": "2022-09-04T14:37:34.117148Z",
"updated_at": "2022-09-04T14:37:34.117173Z",
"structure_string": "Ce2 Fe2 Si2 C1\n1.0\n-0.000000 -3.956668 0.000000\n4.119840 -1.978334 -3.509808\n4.078286 -1.978334 3.481096\nCe Fe Si C\n2 2 2 1\ndirect\n0.438703 0.825347 0.297243 Ce\n0.561295 0.174653 0.702758 Ce\n0.804910 0.309961 0.080219 Fe\n0.195088 0.690040 0.919782 Fe\n0.832050 0.614858 0.721041 Si\n0.167948 0.385143 0.278960 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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],
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"density_atomic": 0.06173899261091643,
"volume": 113.38053479612962,
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"formula_full": "Ce2 Fe2 Si2 C1",
"formula_reduced": "Ce2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
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{
"id": "jvasp-50663",
"created_at": "2022-09-04T14:37:07.720893Z",
"updated_at": "2022-09-04T14:37:07.720911Z",
"structure_string": "Li3 Ti1 P2 O8\n1.0\n4.954826 -0.003537 -0.007425\n1.930836 4.563309 -0.000766\n0.042996 0.019957 6.124318\nLi Ti P O\n3 1 2 8\ndirect\n0.671466 0.166277 0.274147 Li\n0.002087 0.497112 0.501604 Li\n0.332783 0.827881 0.729089 Li\n0.002184 0.497016 0.001617 Ti\n0.651627 0.146481 0.762476 P\n0.352743 0.847558 0.240765 P\n0.247005 0.741857 0.443001 O\n0.247748 0.742562 0.030718 O\n0.307251 0.256592 0.768046 O\n0.761736 0.802112 0.768048 O\n0.242648 0.191925 0.235179 O\n0.697127 0.737428 0.235206 O\n0.756640 0.251455 0.972520 O\n0.757363 0.252192 0.560239 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10107109061730346,
"volume": 138.51636421941595,
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"formula_full": "Li3 Ti1 P2 O8",
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{
"id": "jvasp-11441",
"created_at": "2022-09-04T14:37:16.550005Z",
"updated_at": "2022-09-04T14:37:16.550020Z",
"structure_string": "Ba2 Nd4 Zn2 S10\n1.0\n7.054693 0.000000 -3.520565\n-1.756899 6.832423 -3.520565\n-0.001661 -0.002142 8.825236\nBa Nd Zn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750000 0.750000 0.499999 Ba\n0.338746 0.161254 -0.000000 Nd\n0.161254 0.661254 -0.000001 Nd\n0.661253 0.838746 -0.000001 Nd\n0.838746 0.338746 -0.000001 Nd\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 -0.000001 S\n0.484204 0.984204 0.268323 S\n0.984204 0.784118 0.268322 S\n0.284118 0.484204 0.268323 S\n0.015796 0.215882 0.731677 S\n0.715881 0.515796 0.731676 S\n0.515796 0.015796 0.731677 S\n0.215881 0.715882 0.731676 S\n0.784118 0.284118 0.268323 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-Nd-S-Zn",
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"density_atomic": 0.042325486351953066,
"volume": 425.27568024435493,
"volume_molar": 14.228166712423649,
"formula_full": "Ba2 Nd4 Zn2 S10",
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},
{
"id": "jvasp-28980",
"created_at": "2022-09-04T14:37:33.281346Z",
"updated_at": "2022-09-04T14:37:33.281371Z",
"structure_string": "Te4 Mo1 W3 Se4\n1.0\n3.445845 0.000000 0.000000\n-1.722922 2.984310 0.000048\n0.000000 0.000578 35.205144\nTe Mo W Se\n4 1 3 4\ndirect\n0.334875 0.669749 0.330774 Te\n0.331417 0.662833 0.721858 Te\n0.334444 0.668887 0.224659 Te\n0.331754 0.663508 0.615816 Te\n0.331371 0.662738 0.082816 Mo\n0.335735 0.671470 0.473502 W\n0.667995 0.335989 0.277721 W\n0.664913 0.329823 0.668878 W\n0.664682 0.329360 0.036424 Se\n0.669132 0.338261 0.426858 Se\n0.664705 0.329407 0.129301 Se\n0.668992 0.337979 0.520142 Se\n",
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"formula_full": "Te4 Mo1 W3 Se4",
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"formula_anonymous": "AB3C4D4",
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},
{
"id": "jvasp-9991",
"created_at": "2022-09-04T14:37:16.461394Z",
"updated_at": "2022-09-04T14:37:16.461417Z",
"structure_string": "Na4 C4 S4 N4\n1.0\n3.981965 0.000000 0.000000\n-0.000000 5.593534 0.000000\n0.000000 0.000000 13.286804\nNa C S N\n4 4 4 4\ndirect\n0.250000 0.548856 0.895894 Na\n0.750001 0.048856 0.604106 Na\n0.750001 0.451144 0.104106 Na\n0.250000 0.951143 0.395894 Na\n0.250000 0.889766 0.114508 C\n0.750001 0.389767 0.385492 C\n0.250000 0.610232 0.614508 C\n0.750001 0.110233 0.885492 C\n0.250000 0.125746 0.186147 S\n0.750001 0.874253 0.813853 S\n0.750001 0.625746 0.313853 S\n0.250000 0.374254 0.686147 S\n0.750001 0.284982 0.936212 N\n0.250000 0.784982 0.563788 N\n0.250000 0.715017 0.063788 N\n0.750001 0.215018 0.436212 N\n",
"nsites": 16,
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],
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"density_atomic": 0.0540649410023558,
"volume": 295.94039507604055,
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"formula_full": "Na4 C4 S4 N4",
"formula_reduced": "NaCSN",
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"spacegroup": 62
},
{
"id": "jvasp-34489",
"created_at": "2022-09-04T14:37:16.449025Z",
"updated_at": "2022-09-04T14:37:16.449060Z",
"structure_string": "Sr2 Fe1 W1 O6\n1.0\n5.513573 0.002492 0.005825\n2.753154 4.775366 0.011871\n2.752852 1.582761 4.507449\nSr Fe W O\n2 1 1 6\ndirect\n0.750002 0.750004 0.750000 Sr\n0.249996 0.249997 0.249999 Sr\n0.499999 0.500000 0.499999 Fe\n0.000000 0.000000 0.000000 W\n0.750091 0.249922 0.750347 O\n0.249907 0.750079 0.249652 O\n0.757578 0.742866 0.242413 O\n0.242421 0.257134 0.757586 O\n0.257000 0.757710 0.742731 O\n0.742998 0.242290 0.257268 O\n",
"nsites": 10,
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"volume_molar": 7.135783830232013,
"formula_full": "Sr2 Fe1 W1 O6",
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},
{
"id": "jvasp-47883",
"created_at": "2022-09-04T14:37:07.251509Z",
"updated_at": "2022-09-04T14:37:07.251538Z",
"structure_string": "Li4 Mn2 Ni3 O10\n1.0\n5.027103 0.004413 0.055797\n-0.962576 4.946080 -0.040393\n-2.391293 -2.054540 6.783140\nLi Mn Ni O\n4 2 3 10\ndirect\n0.083748 0.769426 0.591203 Li\n0.697525 0.598619 0.223321 Li\n0.302474 0.401381 0.776680 Li\n0.916252 0.230573 0.408798 Li\n0.297318 0.897989 0.308797 Mn\n0.702681 0.102010 0.691204 Mn\n0.500000 -0.000000 0.000000 Ni\n0.896162 0.697611 0.897531 Ni\n0.103838 0.302389 0.102469 Ni\n0.712270 0.320428 0.948488 O\n0.466530 0.222158 0.225961 O\n0.899728 0.438409 0.668539 O\n0.100271 0.561591 0.331461 O\n0.927309 0.939620 0.150996 O\n0.287729 0.679572 0.051512 O\n0.683485 0.889798 0.449165 O\n0.316515 0.110202 0.550836 O\n0.533469 0.777842 0.774040 O\n0.072691 0.060380 0.849005 O\n",
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],
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},
{
"id": "jvasp-10576",
"created_at": "2022-09-04T14:37:16.371529Z",
"updated_at": "2022-09-04T14:37:16.371550Z",
"structure_string": "Ba1 Al2 B2 O7\n1.0\n4.843418 0.003038 7.268412\n2.202124 4.313858 7.268412\n0.004960 0.003038 8.734328\nBa Al B O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Ba\n0.568622 0.568623 0.568622 Al\n0.431378 0.431379 0.431378 Al\n0.736651 0.736653 0.736651 B\n0.263348 0.263349 0.263348 B\n0.481869 0.960507 0.356314 O\n0.356314 0.481871 0.960507 O\n0.960506 0.356315 0.481870 O\n0.500000 0.500001 0.500000 O\n0.039493 0.518130 0.643686 O\n0.643686 0.039494 0.518129 O\n0.518129 0.643686 0.039493 O\n",
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],
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"density_atomic": 0.06585399628317477,
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"formula_full": "Ba1 Al2 B2 O7",
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"formula_anonymous": "AB2C2D7",
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"spacegroup": 155
},
{
"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",
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],
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"formula_full": "Na2 Ag2 N4 O8",
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}
]
}