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{
"id": "jvasp-99034",
"created_at": "2022-09-04T14:36:32.192212Z",
"updated_at": "2022-09-04T14:36:32.192241Z",
"structure_string": "Li3 B3 Pt9\n1.0\n9.329298 0.000000 0.000000\n-4.664649 8.079409 -0.000000\n-0.000000 -0.000000 2.804317\nLi B Pt\n3 3 9\ndirect\n-0.000000 0.362137 0.000000 Li\n0.637863 0.637863 0.000000 Li\n0.362137 0.000000 0.000000 Li\n0.000000 0.000000 0.500001 B\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.681429 0.164917 0.500001 Pt\n0.483488 0.318571 0.500001 Pt\n0.835083 0.516512 0.500001 Pt\n0.164917 0.681429 0.500001 Pt\n0.318571 0.483488 0.500001 Pt\n0.516512 0.835083 0.500001 Pt\n-0.000000 0.822558 0.000000 Pt\n0.177442 0.177442 0.000000 Pt\n0.822558 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Mg2 Cr3 Co1 S8\n1.0\n6.173723 -0.001164 3.551589\n2.053188 5.822326 3.551503\n-0.002052 -0.001446 7.122408\nMg Cr Co S\n2 3 1 8\ndirect\n0.874846 0.874849 0.874842 Mg\n0.125162 0.125154 0.125164 Mg\n0.499995 0.500005 0.999998 Cr\n0.999997 0.499996 0.500007 Cr\n0.500008 0.999999 0.499997 Cr\n0.500000 0.500000 0.499994 Co\n0.737287 0.737289 0.737287 S\n0.269652 0.269648 0.707331 S\n0.269649 0.707326 0.269655 S\n0.707329 0.269658 0.269640 S\n0.730336 0.292675 0.730347 S\n0.292674 0.730348 0.730342 S\n0.262717 0.262708 0.262721 S\n0.730353 0.730343 0.292674 S\n",
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{
"id": "jvasp-117142",
"created_at": "2022-09-04T14:38:48.293278Z",
"updated_at": "2022-09-04T14:38:48.293296Z",
"structure_string": "Nd2 Co1 Te2 S2 O14\n1.0\n5.087883 0.098491 -1.562930\n-0.464358 7.156925 -3.561888\n0.021696 -0.143160 8.188522\nNd Co Te S O\n2 1 2 2 14\ndirect\n0.070142 0.251416 0.985621 Nd\n0.929858 0.748583 0.014378 Nd\n0.000000 0.000000 0.500000 Co\n0.500816 0.265895 0.647095 Te\n0.499184 0.734104 0.352904 Te\n0.751596 0.250290 0.262650 S\n0.248404 0.749709 0.737349 S\n0.724304 0.811722 0.254143 O\n0.275696 0.188277 0.745856 O\n0.262000 0.561748 0.116059 O\n0.737999 0.438252 0.883941 O\n0.186454 0.918185 0.905242 O\n0.813546 0.081814 0.094758 O\n0.127132 0.765790 0.558175 O\n0.464143 0.263624 0.234499 O\n0.741171 0.069490 0.656043 O\n0.872868 0.234210 0.441824 O\n0.135469 0.584841 0.734291 O\n0.864531 0.415158 0.265708 O\n0.535857 0.736375 0.765501 O\n0.258829 0.930509 0.343956 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 4.99555038574226,
"density_atomic": 0.07092562525551382,
"volume": 296.0848060816699,
"volume_molar": 8.49078275771962,
"formula_full": "Nd2 Co1 Te2 S2 O14",
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{
"id": "jvasp-59250",
"created_at": "2022-09-04T14:38:05.969926Z",
"updated_at": "2022-09-04T14:38:05.969938Z",
"structure_string": "Ho4 Ti4 O14\n1.0\n7.154494 -0.000000 -0.000000\n3.577248 6.195973 -0.000000\n3.577248 2.065324 5.841620\nHo Ti O\n4 4 14\ndirect\n0.000001 0.499999 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 -0.000000 0.500000 Ho\n0.500000 0.499999 0.500000 Ho\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.668836 0.081164 0.081164 O\n0.918836 0.331164 0.331164 O\n0.918836 0.918835 0.331164 O\n0.625000 0.624999 0.625000 O\n0.331165 0.331163 0.918836 O\n0.331165 0.918835 0.331164 O\n0.375000 0.375000 0.375000 O\n0.081165 0.668835 0.668836 O\n0.081164 0.081164 0.668836 O\n0.081164 0.668836 0.081164 O\n0.918836 0.331163 0.918836 O\n0.668836 0.081164 0.668836 O\n0.668836 0.668836 0.081164 O\n0.331165 0.918835 0.918836 O\n",
"nsites": 22,
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{
"id": "jvasp-89907",
"created_at": "2022-09-04T14:36:09.179274Z",
"updated_at": "2022-09-04T14:36:09.179294Z",
"structure_string": "La2 Mn2 Se2 O3\n1.0\n4.128398 -0.000000 0.000000\n-0.000000 4.128398 0.000000\n-2.064199 -2.064199 9.445407\nLa Mn Se O\n2 2 2 3\ndirect\n0.314102 0.314102 0.628202 La\n0.685899 0.685899 0.371798 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.901107 0.901107 0.802213 Se\n0.098893 0.098893 0.197787 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"density_atomic": 0.05590603797487404,
"volume": 160.98440036199466,
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"formula_full": "La2 Mn2 Se2 O3",
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"spacegroup": 139
},
{
"id": "jvasp-64903",
"created_at": "2022-09-04T14:35:58.025441Z",
"updated_at": "2022-09-04T14:35:58.025451Z",
"structure_string": "Be2 Ni1 Mo1\n1.0\n-1.757097 1.757097 3.554681\n1.757097 -1.757097 3.554681\n1.757097 1.757097 -3.554681\nBe Ni Mo\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500001 Be\n0.750001 0.250000 0.500001 Ni\n0.500000 0.500000 0.000000 Mo\n",
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},
{
"id": "jvasp-59279",
"created_at": "2022-09-04T14:38:13.310831Z",
"updated_at": "2022-09-04T14:38:13.310859Z",
"structure_string": "Nd1 Ti3 Fe1 Cu3 O12\n1.0\n6.349766 -0.000000 -0.000000\n-2.116589 6.091595 0.000000\n-2.116589 -3.045797 5.275475\nNd Ti Fe Cu O\n1 3 1 3 12\ndirect\n0.000000 0.000000 0.000000 Nd\n-0.000000 0.500000 -0.000000 Ti\n0.500000 0.499999 0.500000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Fe\n-0.000001 0.499999 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.123881 0.822842 0.298386 O\n0.174504 0.298385 0.475542 O\n0.304746 0.119920 0.823647 O\n0.301037 0.475542 0.177156 O\n0.698963 0.524456 0.822843 O\n0.481099 0.176352 0.296273 O\n0.695254 0.880078 0.176353 O\n0.825495 0.701613 0.524457 O\n0.876119 0.177156 0.701614 O\n0.815175 0.296272 0.119921 O\n0.184824 0.703726 0.880078 O\n0.518900 0.823646 0.703727 O\n",
"nsites": 20,
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],
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},
{
"id": "jvasp-119375",
"created_at": "2022-09-04T14:38:31.895468Z",
"updated_at": "2022-09-04T14:38:31.895494Z",
"structure_string": "Li6 Mn2 P4 H2 O16\n1.0\n8.330685 0.000000 0.000000\n-0.000000 4.871343 1.192755\n-0.000000 0.087209 7.525702\nLi Mn P H O\n6 2 4 2 16\ndirect\n0.809753 0.065412 0.692441 Li\n0.655477 0.141391 0.377725 Li\n0.155476 0.858608 0.622275 Li\n0.309752 0.934587 0.307559 Li\n0.831758 0.605765 0.970944 Li\n0.331758 0.394235 0.029056 Li\n0.503220 0.761697 0.737859 Mn\n0.003220 0.238303 0.262141 Mn\n0.365640 0.375251 0.464308 P\n0.865640 0.624749 0.535692 P\n0.631859 0.121712 0.029948 P\n0.131858 0.878287 0.970052 P\n0.487431 0.680955 0.225981 H\n0.987432 0.319044 0.774019 H\n0.335479 0.630006 0.539133 O\n0.835479 0.369994 0.460867 O\n0.426469 0.490716 0.255710 O\n0.035125 0.635961 0.088366 O\n0.280292 0.765278 0.886323 O\n0.926469 0.509284 0.744291 O\n0.682342 0.920147 0.912286 O\n0.495122 0.180521 0.566257 O\n0.714865 0.791023 0.557996 O\n0.995122 0.819479 0.433744 O\n0.528701 0.968073 0.196909 O\n0.182342 0.079853 0.087715 O\n0.780292 0.234721 0.113677 O\n0.214865 0.208977 0.442004 O\n0.028701 0.031927 0.803091 O\n0.535125 0.364039 0.911634 O\n",
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"formula_full": "Li6 Mn2 P4 H2 O16",
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{
"id": "jvasp-39945",
"created_at": "2022-09-04T14:37:50.448089Z",
"updated_at": "2022-09-04T14:37:50.448113Z",
"structure_string": "Al2 Fe1 Ir1\n1.0\n0.000007 2.952519 2.952493\n2.952521 -0.000015 2.952515\n2.952507 2.952528 -0.000002\nAl Fe Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Al\n-0.000000 0.000002 1.000000 Al\n0.249999 0.250000 0.250003 Fe\n0.749998 0.750000 0.750000 Ir\n",
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},
{
"id": "jvasp-89762",
"created_at": "2022-09-04T14:36:15.044894Z",
"updated_at": "2022-09-04T14:36:15.044928Z",
"structure_string": "Li2 Mg8 H26 Os4\n1.0\n4.719351 0.000000 -0.000000\n-2.359676 4.087066 -0.000000\n0.000000 -0.000000 18.376377\nLi Mg H Os\n2 8 26 4\ndirect\n0.333322 0.666644 0.250000 Li\n0.666678 0.333356 0.750000 Li\n-0.000001 -0.000001 0.350255 Mg\n0.000001 0.000001 0.649745 Mg\n0.000001 0.000001 0.850255 Mg\n-0.000001 -0.000001 0.149745 Mg\n0.333335 0.666670 0.947444 Mg\n0.666665 0.333331 0.052556 Mg\n0.666665 0.333331 0.447444 Mg\n0.333335 0.666670 0.552556 Mg\n0.500006 0.000012 0.161625 H\n-0.000024 0.499986 0.161624 H\n0.500010 0.499986 0.338376 H\n0.500006 0.000012 0.338375 H\n-0.000024 0.499986 0.338376 H\n0.499990 0.500015 0.661624 H\n0.333332 0.666666 0.394997 H\n0.000024 0.500015 0.661624 H\n0.000005 0.000010 0.250000 H\n-0.000005 -0.000010 0.750000 H\n0.500010 0.499986 0.161624 H\n0.666667 0.333335 0.605003 H\n0.499994 -0.000012 0.661625 H\n0.000024 0.500015 0.838376 H\n0.163733 0.836265 0.051208 H\n0.499990 0.500015 0.838376 H\n0.672531 0.836265 0.051208 H\n0.163734 0.327468 0.051208 H\n0.666667 0.333335 0.894997 H\n0.327468 0.163736 0.948792 H\n0.836266 0.672533 0.948793 H\n0.836266 0.163736 0.948792 H\n0.327468 0.163736 0.551208 H\n0.836266 0.672533 0.551208 H\n0.836266 0.163736 0.551208 H\n0.672531 0.836265 0.448792 H\n0.163734 0.327468 0.448793 Os\n0.163733 0.836265 0.448792 Os\n0.499994 -0.000012 0.838375 Os\n0.333332 0.666666 0.105003 Os\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Li2 Mg8 H26 Os4",
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{
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"created_at": "2022-09-04T14:37:04.185513Z",
"updated_at": "2022-09-04T14:37:04.185535Z",
"structure_string": "Fe4 Ni2 O8\n1.0\n5.031116 -0.056614 2.903440\n1.649982 4.666854 2.857853\n-0.001106 -0.056614 5.808794\nFe Ni O\n4 2 8\ndirect\n0.993782 0.006219 0.993781 Fe\n0.256217 0.243783 0.256217 Fe\n0.625000 0.125001 0.624999 Fe\n0.624999 0.625001 0.624999 Fe\n0.124999 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.392319 0.368849 0.392319 O\n0.393820 0.379065 0.848049 O\n0.392319 0.846512 0.392319 O\n0.848050 0.379065 0.393820 O\n0.401949 0.870936 0.856179 O\n0.857680 0.403489 0.857680 O\n0.856179 0.870936 0.401949 O\n0.857680 0.881152 0.857680 O\n",
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{
"id": "jvasp-112520",
"created_at": "2022-09-04T14:38:41.595143Z",
"updated_at": "2022-09-04T14:38:41.595169Z",
"structure_string": "Si5 H8 Cl4\n1.0\n7.116505 -0.022838 -1.661057\n-4.484552 5.525753 -1.661057\n0.010923 0.022838 7.307779\nSi H Cl\n5 8 4\ndirect\n0.250000 0.750000 0.499999 Si\n0.850074 0.613597 0.374220 Si\n0.239377 0.475854 0.625779 Si\n0.386402 0.760622 0.236476 Si\n0.524146 0.149925 0.763523 Si\n0.664844 0.327311 0.685347 H\n0.641964 0.979496 0.314651 H\n0.020503 0.335156 0.662468 H\n0.672688 0.358035 0.337531 H\n0.408555 0.221976 0.870872 H\n0.351103 0.537683 0.129127 H\n0.462316 0.591445 0.813421 H\n0.778023 0.648896 0.186578 H\n0.823764 0.814527 0.607711 Cl\n0.206816 0.216052 0.392288 Cl\n0.185472 0.793184 0.009237 Cl\n0.783947 0.176235 0.990762 Cl\n",
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]
}