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{
"id": "jvasp-57849",
"created_at": "2022-09-04T14:37:15.525527Z",
"updated_at": "2022-09-04T14:37:15.525552Z",
"structure_string": "Na2 Li2 Y4 F16\n1.0\n0.000000 6.708444 0.013017\n7.051249 0.000000 0.000000\n0.000000 -1.546138 -6.527668\nNa Li Y F\n2 2 4 16\ndirect\n0.338569 0.250000 0.338593 Na\n0.661430 0.750000 0.661407 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.450163 0.750000 0.077402 Y\n0.077403 0.750000 0.450157 Y\n0.549836 0.250000 0.922597 Y\n0.922596 0.250000 0.549843 Y\n0.607038 0.250000 0.607035 F\n0.062334 0.448764 0.336530 F\n0.085421 0.750000 0.085421 F\n0.937665 0.948764 0.663469 F\n0.392961 0.750000 0.392965 F\n0.914578 0.250000 0.914579 F\n0.745837 0.750000 0.310784 F\n0.336548 0.448761 0.062360 F\n0.937665 0.551237 0.663469 F\n0.689228 0.250000 0.254163 F\n0.663451 0.948761 0.937640 F\n0.663451 0.551239 0.937640 F\n0.254163 0.250000 0.689216 F\n0.310771 0.750000 0.745837 F\n0.336548 0.051239 0.062360 F\n0.062334 0.051237 0.336530 F\n",
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{
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"structure_string": "Zr1 Mo2 O8\n1.0\n5.950740 0.000000 -0.000000\n-2.975371 5.153492 -0.000000\n-0.000000 -0.000000 5.750566\nZr Mo O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666666 0.303876 Mo\n0.666666 0.333333 0.696124 Mo\n0.666666 0.333333 0.398568 O\n0.333333 0.666666 0.601432 O\n0.832178 0.167822 0.795326 O\n0.167821 0.832177 0.204676 O\n0.167821 0.335642 0.204676 O\n0.832178 0.664358 0.795326 O\n0.335642 0.167822 0.795326 O\n0.664357 0.832177 0.204676 O\n",
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{
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"updated_at": "2022-09-04T14:37:34.611970Z",
"structure_string": "Mn6 Al18 Si2\n1.0\n3.748678 -6.492900 -0.000000\n3.748678 6.492900 -0.000000\n-0.000000 0.000000 7.679474\nMn Al Si\n6 18 2\ndirect\n0.756870 0.878435 0.250000 Mn\n0.121566 0.878434 0.250000 Mn\n0.878435 0.756870 0.750000 Mn\n0.243131 0.121566 0.750000 Mn\n0.878434 0.121566 0.750000 Mn\n0.121566 0.243131 0.250000 Mn\n0.801581 0.603162 0.435465 Al\n0.198419 0.801581 0.935465 Al\n0.603162 0.801581 0.935465 Al\n0.396838 0.198419 0.435465 Al\n0.084132 0.542066 0.250000 Al\n0.198419 0.396838 0.935465 Al\n0.542066 0.084132 0.750000 Al\n0.457934 0.542066 0.250000 Al\n0.801581 0.603162 0.064535 Al\n0.457934 0.915869 0.250000 Al\n0.542066 0.457934 0.750000 Al\n0.396838 0.198419 0.064535 Al\n0.603162 0.801581 0.564535 Al\n0.198419 0.396838 0.564535 Al\n0.198419 0.801581 0.564535 Al\n0.801581 0.198419 0.064535 Al\n0.801581 0.198419 0.435465 Al\n0.915869 0.457934 0.750000 Al\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 26,
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"formula_full": "Mn6 Al18 Si2",
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{
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"updated_at": "2022-09-04T14:35:43.471963Z",
"structure_string": "Sr4 Se1 S3\n1.0\n7.348625 -0.000226 1.244118\n6.089047 4.114098 1.244118\n-0.000806 -0.000247 7.456796\nSr Se S\n4 1 3\ndirect\n0.625506 0.625505 0.119531 Sr\n0.374496 0.374494 0.880470 Sr\n0.128674 0.128673 0.629110 Sr\n0.871327 0.871325 0.370891 Sr\n0.500001 0.499999 0.500000 Se\n0.248581 0.248581 0.249096 S\n0.000000 0.000000 0.000000 S\n0.751420 0.751418 0.750905 S\n",
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{
"id": "jvasp-88749",
"created_at": "2022-09-04T14:35:50.612561Z",
"updated_at": "2022-09-04T14:35:50.612588Z",
"structure_string": "Li2 Al2 Mo4 O16\n1.0\n6.231425 -0.018090 -2.356794\n-2.010816 6.781074 -0.054945\n0.015970 -0.053710 7.189055\nLi Al Mo O\n2 2 4 16\ndirect\n0.730039 0.553063 0.243474 Li\n0.269960 0.446937 0.756527 Li\n0.907736 0.099436 0.824004 Al\n0.092264 0.900563 0.175998 Al\n0.167181 0.423301 0.210601 Mo\n0.832819 0.576699 0.789401 Mo\n0.322732 0.966849 0.716472 Mo\n0.677268 0.033151 0.283530 Mo\n0.250603 0.425318 0.465641 O\n0.749397 0.574681 0.534361 O\n0.748271 0.040450 0.546356 O\n0.590794 0.484335 0.836585 O\n0.782308 0.275719 0.239427 O\n0.217691 0.724281 0.760574 O\n0.025063 0.624289 0.153752 O\n0.974937 0.375710 0.846250 O\n0.379329 0.946742 0.153060 O\n0.620671 0.053258 0.846942 O\n0.078163 0.153492 0.110806 O\n0.921837 0.846508 0.889196 O\n0.184806 0.131260 0.777606 O\n0.815194 0.868740 0.222396 O\n0.409206 0.515665 0.163417 O\n0.251729 0.959550 0.453646 O\n",
"nsites": 24,
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"density_atomic": 0.07907749518099945,
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"formula_full": "Li2 Al2 Mo4 O16",
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"spacegroup": 2
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{
"id": "jvasp-35183",
"created_at": "2022-09-04T14:37:56.101395Z",
"updated_at": "2022-09-04T14:37:56.101414Z",
"structure_string": "Rb8 N1 O3\n1.0\n6.838776 0.000000 -0.000000\n0.000000 6.838776 0.000000\n-0.000000 0.000000 6.838776\nRb N O\n8 1 3\ndirect\n0.253262 0.253262 0.253262 Rb\n0.746739 0.746739 0.253262 Rb\n0.746739 0.253262 0.746739 Rb\n0.253262 0.746739 0.746739 Rb\n0.253262 0.253262 0.746739 Rb\n0.746739 0.746739 0.746739 Rb\n0.746739 0.253262 0.253262 Rb\n0.253262 0.746739 0.253262 Rb\n0.000000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"volume": 319.8417380175378,
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"formula_full": "Rb8 N1 O3",
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"spacegroup": 221
},
{
"id": "jvasp-107872",
"created_at": "2022-09-04T14:37:49.644308Z",
"updated_at": "2022-09-04T14:37:49.644327Z",
"structure_string": "Rb2 Li1 Ce1 Br6\n1.0\n6.797906 -0.000000 3.924773\n2.265969 6.409127 3.924773\n-0.000000 -0.000000 7.849545\nRb Li Ce Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.740951 0.259050 0.259049 Br\n0.259050 0.259050 0.740951 Br\n0.259050 0.740951 0.740950 Br\n0.259050 0.740951 0.259049 Br\n0.740951 0.259050 0.740950 Br\n0.740951 0.740951 0.259049 Br\n",
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"formula_full": "Rb2 Li1 Ce1 Br6",
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{
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"created_at": "2022-09-04T14:36:30.993473Z",
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"structure_string": "Ca4 Sc8 O16\n1.0\n3.151166 0.000000 0.000000\n-0.000000 9.475965 0.000000\n0.000000 0.000000 11.144598\nCa Sc O\n4 8 16\ndirect\n0.750001 0.755481 0.652874 Ca\n0.250000 0.244519 0.347126 Ca\n0.750001 0.255481 0.847126 Ca\n0.250000 0.744519 0.152874 Ca\n0.250000 0.070674 0.112205 Sc\n0.750001 0.929327 0.887795 Sc\n0.750001 0.429327 0.612205 Sc\n0.250000 0.570674 0.387795 Sc\n0.250000 0.580193 0.893022 Sc\n0.750001 0.919807 0.393022 Sc\n0.250000 0.080193 0.606979 Sc\n0.750001 0.419807 0.106979 Sc\n0.250000 0.375958 0.975947 O\n0.250000 0.792100 0.827697 O\n0.750001 0.207901 0.172303 O\n0.750001 0.124042 0.475947 O\n0.250000 0.875958 0.524053 O\n0.750001 0.624043 0.024053 O\n0.750001 0.521817 0.783906 O\n0.750001 0.919833 0.075828 O\n0.750001 0.021816 0.716095 O\n0.250000 0.978184 0.283906 O\n0.750001 0.419833 0.424172 O\n0.250000 0.580168 0.575828 O\n0.750001 0.707901 0.327697 O\n0.250000 0.080168 0.924172 O\n0.250000 0.478184 0.216095 O\n0.250000 0.292100 0.672303 O\n",
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{
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"structure_string": "Ti3 Ni1 S6\n1.0\n5.261176 -0.002206 3.974226\n1.977346 4.875458 3.974226\n-0.003277 -0.002207 6.593514\nTi Ni S\n3 1 6\ndirect\n0.670621 0.670620 0.670621 Ti\n0.329380 0.329379 0.329380 Ti\n0.000000 0.000000 0.000000 Ti\n0.500001 0.499999 0.500000 Ni\n0.088832 0.751248 0.416483 S\n0.751249 0.416482 0.088832 S\n0.416483 0.088831 0.751248 S\n0.911169 0.248751 0.583518 S\n0.583518 0.911168 0.248753 S\n0.248753 0.583517 0.911169 S\n",
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{
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"structure_string": "Be1 Ga1 Si2\n1.0\n-1.996728 1.996728 3.627276\n1.996728 -1.996728 3.627276\n1.996728 1.996728 -3.627276\nBe Ga Si\n1 1 2\ndirect\n0.500001 0.500001 0.000000 Be\n0.750001 0.250000 0.500001 Ga\n0.000000 0.000000 0.000000 Si\n0.250000 0.750001 0.500001 Si\n",
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{
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"created_at": "2022-09-04T14:38:48.385491Z",
"updated_at": "2022-09-04T14:38:48.385517Z",
"structure_string": "Na1 Se2\n1.0\n4.735678 0.047814 0.718733\n-0.022725 -3.827136 0.399754\n-0.206584 -0.445266 -4.264554\nNa Se\n1 2\ndirect\n0.105258 0.895290 0.059732 Na\n0.367626 0.395391 0.667767 Se\n0.843624 0.395199 0.452124 Se\n",
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{
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"created_at": "2022-09-04T14:38:46.681868Z",
"updated_at": "2022-09-04T14:38:46.681896Z",
"structure_string": "Ba1 Ge1 Br1\n1.0\n-0.000000 3.960867 3.960867\n3.960867 -0.000000 3.960867\n3.960867 3.960867 0.000000\nBa Ge Br\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Br\n",
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]
}