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{
"id": "jvasp-25440",
"created_at": "2022-09-04T14:37:30.556875Z",
"updated_at": "2022-09-04T14:37:30.556903Z",
"structure_string": "Nb6 Te6 As2\n1.0\n5.250471 -9.094083 0.000000\n5.250471 9.094083 0.000000\n0.000000 0.000000 3.614554\nNb Te As\n6 6 2\ndirect\n0.495993 0.874631 0.250000 Nb\n0.125368 0.621360 0.250000 Nb\n0.504007 0.125368 0.749999 Nb\n0.378640 0.504007 0.250000 Nb\n0.874631 0.378640 0.749999 Nb\n0.621360 0.495993 0.749999 Nb\n0.051462 0.328190 0.250000 Te\n0.948538 0.671810 0.749999 Te\n0.723272 0.051462 0.749999 Te\n0.671810 0.723272 0.250000 Te\n0.328190 0.276728 0.749999 Te\n0.276728 0.948538 0.250000 Te\n0.666667 0.333333 0.250000 As\n0.333333 0.666667 0.749999 As\n",
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{
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"structure_string": "Ca2 Ni4 S8\n1.0\n6.396420 0.000000 -3.358202\n-1.763098 6.148632 -3.358202\n-0.257527 -0.341751 7.280265\nCa Ni S\n2 4 8\ndirect\n0.375000 0.625000 0.750001 Ca\n0.625000 0.375000 0.250000 Ca\n-0.000000 0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.773639 0.815550 0.547279 S\n0.768272 0.226361 0.952723 S\n0.184450 0.226361 0.952722 S\n0.226361 0.184450 0.452722 S\n0.226361 0.768273 0.452722 S\n0.231727 0.773639 0.047278 S\n0.773639 0.231727 0.547279 S\n0.815550 0.773639 0.047278 S\n",
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"formula_full": "Ca2 Ni4 S8",
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{
"id": "jvasp-9933",
"created_at": "2022-09-04T14:37:13.368648Z",
"updated_at": "2022-09-04T14:37:13.368672Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n5.747255 0.000032 0.000014\n-0.000134 5.747197 -0.000435\n-2.873523 -2.873177 4.754316\nCa Cu O\n2 4 8\ndirect\n0.624998 0.874996 0.749990 Ca\n0.375001 0.125001 0.250002 Ca\n-0.000002 0.499998 0.499999 Cu\n0.000002 0.000002 0.500001 Cu\n-0.000001 0.499998 0.000002 Cu\n0.500003 0.500004 -0.000001 Cu\n0.031008 0.701972 0.849248 O\n0.352725 0.468998 0.650759 O\n0.798038 0.181772 0.650760 O\n0.681772 0.852728 0.150755 O\n0.201967 0.818226 0.349240 O\n0.647275 0.531008 0.349243 O\n0.318234 0.147277 0.849244 O\n0.968988 0.298019 0.150752 O\n",
"nsites": 14,
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"density_atomic": 0.08915437643388673,
"volume": 157.03099006454084,
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{
"id": "jvasp-57819",
"created_at": "2022-09-04T14:37:12.802274Z",
"updated_at": "2022-09-04T14:37:12.802299Z",
"structure_string": "Na4 Cr2 F8\n1.0\n0.000000 3.382178 0.017408\n9.429271 0.000000 0.000000\n0.000000 -0.233188 -5.677028\nNa Cr F\n4 2 8\ndirect\n0.514271 0.818033 0.420169 Na\n0.485729 0.318033 0.079830 Na\n0.514271 0.681967 0.920170 Na\n0.485729 0.181967 0.579831 Na\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.009648 0.695106 0.629308 F\n0.990352 0.195106 0.870692 F\n0.990352 0.304894 0.370692 F\n0.009648 0.804894 0.129308 F\n0.578164 0.951114 0.757093 F\n0.421836 0.451114 0.742907 F\n0.578164 0.548886 0.257093 F\n0.421836 0.048886 0.242907 F\n",
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"volume": 181.01050821169497,
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"formula_full": "Na4 Cr2 F8",
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{
"id": "jvasp-10889",
"created_at": "2022-09-04T14:37:19.399875Z",
"updated_at": "2022-09-04T14:37:19.399895Z",
"structure_string": "Te4 O10\n1.0\n0.000000 5.479570 0.111187\n4.740387 0.000000 0.000000\n0.000000 -1.962454 -7.721992\nTe O\n4 10\ndirect\n0.856873 0.894766 0.616685 Te\n0.143128 0.394766 0.383314 Te\n0.740223 0.492130 0.985016 Te\n0.259777 0.992130 0.014983 Te\n0.133712 0.046746 0.500749 O\n0.866289 0.546746 0.499251 O\n0.347774 0.176546 0.233425 O\n0.652227 0.676547 0.766574 O\n0.158499 0.783599 0.795921 O\n0.841502 0.283599 0.204078 O\n0.037660 0.729050 0.104784 O\n0.962341 0.229050 0.895215 O\n0.537206 0.728675 0.099863 O\n0.462794 0.228674 0.900136 O\n",
"nsites": 14,
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"elements": [
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"density": 5.578724847097049,
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"volume": 199.546573370349,
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"formula_full": "Te4 O10",
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"formula_anonymous": "A2B5",
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"spacegroup": 4
},
{
"id": "jvasp-11328",
"created_at": "2022-09-04T14:37:19.419455Z",
"updated_at": "2022-09-04T14:37:19.419472Z",
"structure_string": "Mg2 Co2 F10\n1.0\n4.778962 0.038104 -1.829544\n-1.953994 4.685991 -0.640744\n-0.141673 -0.020441 7.166424\nMg Co F\n2 2 10\ndirect\n0.284359 0.534358 0.750000 Mg\n0.715641 0.465641 0.250000 Mg\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.351385 0.101385 0.250000 F\n0.648616 0.898615 0.750001 F\n0.570643 0.717480 0.368125 F\n0.849355 0.202518 0.131876 F\n0.753821 0.674899 0.033023 F\n0.141878 0.720799 0.466978 F\n0.246180 0.325100 0.966977 F\n0.858123 0.279200 0.533023 F\n0.150646 0.797482 0.868124 F\n0.429358 0.282519 0.631876 F\n",
"nsites": 14,
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"density_atomic": 0.08767924302112566,
"volume": 159.6729113711304,
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"formula_full": "Mg2 Co2 F10",
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"formula_anonymous": "ABC5",
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"spacegroup": 15
},
{
"id": "jvasp-57311",
"created_at": "2022-09-04T14:37:18.275926Z",
"updated_at": "2022-09-04T14:37:18.275951Z",
"structure_string": "Na2 V2 Cd2 O8\n1.0\n5.580758 0.058799 0.000000\n-2.325268 5.073603 0.000000\n-0.000000 0.000000 6.853633\nNa V Cd O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.860090 0.139911 0.750000 V\n0.139910 0.860089 0.250000 V\n0.180008 0.819991 0.750000 Cd\n0.819992 0.180009 0.250000 Cd\n0.801001 0.743050 0.250000 O\n0.256950 0.198999 0.250000 O\n0.249726 0.750273 0.454763 O\n0.249726 0.750273 0.045236 O\n0.750274 0.249726 0.545236 O\n0.750274 0.249726 0.954763 O\n0.198999 0.256950 0.750000 O\n0.743050 0.801001 0.750000 O\n",
"nsites": 14,
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],
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"density_atomic": 0.07179686364858726,
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"formula_full": "Na2 V2 Cd2 O8",
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{
"id": "jvasp-47675",
"created_at": "2022-09-04T14:37:19.119173Z",
"updated_at": "2022-09-04T14:37:19.119186Z",
"structure_string": "Li2 Cr2 Co2 O8\n1.0\n-2.866211 1.625003 4.672870\n-2.866211 4.947292 -0.025555\n-2.866211 -1.625003 -4.672870\nLi Cr Co O\n2 2 2 8\ndirect\n0.750000 0.126915 0.623085 Li\n0.249999 0.873085 0.376915 Li\n0.500000 -0.000000 0.000000 Cr\n-0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.524364 0.738281 0.786084 O\n0.975635 0.738280 0.237353 O\n0.971641 0.288551 0.239807 O\n0.528358 0.731834 0.239807 O\n0.471641 0.268166 0.760193 O\n0.028358 0.711449 0.760193 O\n0.024364 0.261720 0.762647 O\n0.475635 0.261719 0.213916 O\n",
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{
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"created_at": "2022-09-04T14:37:12.440724Z",
"updated_at": "2022-09-04T14:37:12.440750Z",
"structure_string": "Ba4 Si2 Se8\n1.0\n0.000000 6.945584 0.062333\n7.068939 0.000000 0.000000\n0.000000 -2.963601 -8.751413\nBa Si Se\n4 2 8\ndirect\n0.704573 0.750000 0.918629 Ba\n0.295427 0.250000 0.081371 Ba\n0.790075 0.750000 0.457619 Ba\n0.209925 0.250000 0.542381 Ba\n0.199702 0.750000 0.285279 Si\n0.800298 0.250000 0.714721 Si\n0.988379 0.005757 0.223312 Se\n0.011621 0.505757 0.776688 Se\n0.643546 0.250000 0.451946 Se\n0.356454 0.750000 0.548054 Se\n0.589656 0.250000 0.861130 Se\n0.410343 0.750000 0.138870 Se\n0.988379 0.494243 0.223312 Se\n0.011621 0.994243 0.776688 Se\n",
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{
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"created_at": "2022-09-04T14:37:07.720893Z",
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"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",
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{
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"created_at": "2022-09-04T14:37:12.877075Z",
"updated_at": "2022-09-04T14:37:12.877099Z",
"structure_string": "Mo4 O10\n1.0\n11.905961 0.000000 0.000000\n0.000000 5.021031 -1.909114\n0.000000 -0.000000 3.818229\nMo O\n4 10\ndirect\n0.149430 0.882177 0.941089 Mo\n0.350570 0.117823 0.558913 Mo\n0.649429 0.117823 0.558913 Mo\n0.850570 0.882177 0.941089 Mo\n0.000000 -0.000737 -0.000367 O\n0.134267 0.549728 0.774865 O\n0.186012 0.978029 0.489015 O\n0.313988 0.021969 0.010985 O\n0.365733 0.450272 0.725137 O\n0.500000 0.000737 0.500367 O\n0.634267 0.450272 0.725137 O\n0.865733 0.549728 0.774865 O\n0.686012 0.021969 0.010985 O\n0.813988 0.978029 0.489015 O\n",
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"volume": 228.2544904624219,
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"formula_full": "Mo4 O10",
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},
{
"id": "jvasp-12438",
"created_at": "2022-09-04T14:37:18.882587Z",
"updated_at": "2022-09-04T14:37:18.882602Z",
"structure_string": "Cd2 In4 Se8\n1.0\n7.057898 -0.000000 4.074879\n2.352633 6.654249 4.074879\n-0.000000 0.000000 8.149757\nCd In Se\n2 4 8\ndirect\n0.875000 0.875000 0.875001 Cd\n0.125000 0.125000 0.125000 Cd\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n-0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.740925 0.740925 0.740926 Se\n0.259075 0.259075 0.722777 Se\n0.259075 0.722776 0.259075 Se\n0.722776 0.259075 0.259075 Se\n0.740925 0.277224 0.740925 Se\n0.277223 0.740925 0.740926 Se\n0.259075 0.259075 0.259075 Se\n0.740925 0.740925 0.277224 Se\n",
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"volume": 382.7534247775041,
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}
]
}