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{
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{
"id": "jvasp-44599",
"created_at": "2022-09-04T14:38:33.914847Z",
"updated_at": "2022-09-04T14:38:33.914878Z",
"structure_string": "Na6 Mn2 B2 S2 O14\n1.0\n0.000000 5.257519 0.014281\n6.840676 0.000000 0.000000\n0.000000 -0.089328 -9.017011\nNa Mn B S O\n6 2 2 2 14\ndirect\n0.250479 0.750000 0.064755 Na\n0.761943 0.008286 0.238111 Na\n0.761943 0.491714 0.238111 Na\n0.238056 0.508286 0.761889 Na\n0.238056 0.991715 0.761889 Na\n0.749521 0.250000 0.935245 Na\n0.242781 0.250000 0.337342 Mn\n0.757219 0.750000 0.662658 Mn\n0.732810 0.750000 0.938639 B\n0.267190 0.250000 0.061361 B\n0.289606 0.750000 0.417351 S\n0.710394 0.250000 0.582649 S\n0.519659 0.750000 0.842264 O\n0.786329 0.075403 0.670587 O\n0.786329 0.424597 0.670587 O\n0.427536 0.250000 0.558807 O\n0.163926 0.750000 0.563720 O\n0.836074 0.250000 0.436280 O\n0.710485 0.750000 0.088579 O\n0.213671 0.575403 0.329413 O\n0.213671 0.924598 0.329413 O\n0.480341 0.250000 0.157736 O\n0.034131 0.250000 0.134674 O\n0.965869 0.750000 0.865326 O\n0.572463 0.750000 0.441193 O\n0.289515 0.250000 0.911421 O\n",
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{
"id": "jvasp-59852",
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"structure_string": "Y2 Ni6 Se4 Cl2 O16\n1.0\n0.000000 6.842299 -0.000185\n6.289698 0.000000 0.000000\n0.000000 -0.000511 -9.436107\nY Ni Se Cl O\n2 6 4 2 16\ndirect\n0.261962 0.750000 0.750000 Y\n0.738038 0.250000 0.250000 Y\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.208590 0.250000 0.250000 Ni\n0.791410 0.750000 0.750000 Ni\n0.000000 0.000000 0.500000 Ni\n0.592412 0.750000 0.437450 Se\n0.407588 0.250000 0.562550 Se\n0.407585 0.250000 0.937451 Se\n0.592415 0.750000 0.062549 Se\n0.173116 0.750000 0.250002 Cl\n0.826885 0.250000 0.749998 Cl\n0.250551 0.034687 0.588106 O\n0.250551 0.465313 0.588106 O\n0.749450 0.534687 0.088105 O\n0.015270 0.250000 0.389916 O\n0.984730 0.750000 0.610084 O\n0.749450 0.965314 0.088105 O\n0.250550 0.034687 0.911895 O\n0.984730 0.750000 0.889915 O\n0.749449 0.965313 0.411894 O\n0.749449 0.534687 0.411894 O\n0.250550 0.465314 0.911895 O\n0.425976 0.250000 0.378875 O\n0.574024 0.750000 0.878876 O\n0.425976 0.250000 0.121123 O\n0.015271 0.250000 0.110085 O\n0.574024 0.750000 0.621125 O\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.07387484037905544,
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"volume_molar": 8.151815596622747,
"formula_full": "Y2 Ni6 Se4 Cl2 O16",
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{
"id": "jvasp-116892",
"created_at": "2022-09-04T14:38:34.729084Z",
"updated_at": "2022-09-04T14:38:34.729110Z",
"structure_string": "Na5 Ni2 P2 C2 O14\n1.0\n6.472785 -0.000000 0.000000\n0.000000 5.084320 0.121404\n-0.000000 -0.045407 8.855976\nNa Ni P C O\n5 2 2 2 14\ndirect\n0.262732 0.240202 0.257030 Na\n0.737268 0.240202 0.257030 Na\n0.753687 0.756425 0.741540 Na\n0.246312 0.756425 0.741540 Na\n-0.000000 0.228743 0.923297 Na\n-0.000000 0.777272 0.350869 Ni\n0.500000 0.221785 0.653381 Ni\n-0.000000 0.295063 0.580915 P\n0.500000 0.707113 0.420595 P\n-0.000000 0.720185 0.067962 C\n0.500000 0.280675 0.927216 C\n-0.000000 0.600059 0.553951 O\n0.500000 0.483215 0.834289 O\n0.187562 0.217727 0.683085 O\n0.812437 0.217727 0.683085 O\n0.500000 0.849295 0.572818 O\n0.500000 0.400926 0.454424 O\n-0.000000 0.944146 0.137491 O\n0.691896 0.778604 0.323836 O\n0.308104 0.778604 0.323836 O\n-0.000000 0.507925 0.150963 O\n0.500000 0.055132 0.855880 O\n0.500000 0.294241 0.068474 O\n-0.000000 0.157425 0.428537 O\n-0.000000 0.713931 0.922912 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.0857682111409479,
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"formula_full": "Na5 Ni2 P2 C2 O14",
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{
"id": "jvasp-112663",
"created_at": "2022-09-04T14:38:43.138097Z",
"updated_at": "2022-09-04T14:38:43.138114Z",
"structure_string": "Mn1 Cd1 Cu4 Sn2 Se8\n1.0\n6.467969 -0.009862 2.917236\n3.836337 5.207421 2.917236\n0.003775 0.001904 11.686806\nMn Cd Cu Sn Se\n1 1 4 2 8\ndirect\n0.998897 0.001104 0.000000 Mn\n0.001863 -0.001862 0.500000 Cd\n0.749532 0.747343 0.879134 Cu\n0.749502 0.753711 0.370814 Cu\n0.252657 0.250470 0.120867 Cu\n0.246289 0.250499 0.629187 Cu\n0.501155 0.500464 0.753605 Sn\n0.499536 0.498846 0.246395 Sn\n0.605861 0.111578 0.699927 Se\n0.622466 0.105963 0.185616 Se\n0.104179 0.627618 0.947004 Se\n0.113471 0.600234 0.443848 Se\n0.372382 0.895822 0.052996 Se\n0.399767 0.886530 0.556153 Se\n0.888422 0.394140 0.300074 Se\n0.894038 0.377534 0.814384 Se\n",
"nsites": 16,
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"elements": [
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"Sn",
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],
"chemical_system": "Cd-Cu-Mn-Se-Sn",
"density": 5.439478894533026,
"density_atomic": 0.04060929039702039,
"volume": 393.9985122511267,
"volume_molar": 14.829465625042936,
"formula_full": "Mn1 Cd1 Cu4 Sn2 Se8",
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"spacegroup": 5
},
{
"id": "jvasp-112513",
"created_at": "2022-09-04T14:38:41.027524Z",
"updated_at": "2022-09-04T14:38:41.027550Z",
"structure_string": "Li4 Fe2 B2 As2 O14\n1.0\n6.232686 -0.000000 0.000000\n0.000000 5.066615 0.310448\n-0.000000 0.046460 8.624091\nLi Fe B As O\n4 2 2 2 14\ndirect\n0.022282 0.768857 0.804264 Li\n0.477718 0.768857 0.804264 Li\n0.522283 0.231144 0.195736 Li\n0.977718 0.231144 0.195736 Li\n0.250000 0.208039 0.681233 Fe\n0.750000 0.791961 0.318767 Fe\n0.250000 0.270465 0.951366 B\n0.750000 0.729536 0.048634 B\n0.750000 0.282470 0.570783 As\n0.250000 0.717531 0.429217 As\n0.750000 0.531240 0.173659 O\n0.045073 0.819574 0.304810 O\n0.454928 0.819574 0.304810 O\n0.750000 0.141410 0.395267 O\n0.250000 0.379069 0.474474 O\n0.750000 0.620932 0.525526 O\n0.250000 0.026660 0.880687 O\n0.545073 0.180426 0.695190 O\n0.954928 0.180426 0.695190 O\n0.250000 0.468761 0.826341 O\n0.750000 0.973341 0.119313 O\n0.750000 0.693066 0.898807 O\n0.250000 0.858591 0.604733 O\n0.250000 0.306935 0.101194 O\n",
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],
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"density": 3.262626523759246,
"density_atomic": 0.08815524164482418,
"volume": 272.2469991823691,
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"formula_full": "Li4 Fe2 B2 As2 O14",
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{
"id": "jvasp-112455",
"created_at": "2022-09-04T14:38:40.717901Z",
"updated_at": "2022-09-04T14:38:40.717919Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n6.041565 -0.001021 0.067901\n3.083696 5.195318 0.067901\n0.057299 0.032616 9.952341\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.663106 0.663106 0.898251 Li\n0.012211 0.012212 0.995985 Li\n0.008044 0.008044 0.496593 Li\n0.330913 0.330913 0.390720 Li\n0.832313 0.339133 0.216277 Ti\n0.339134 0.832313 0.216277 Ti\n0.162042 0.162043 0.721345 Ti\n0.672808 0.672808 0.496368 Mn\n0.336208 0.336208 0.002922 Mn\n0.185046 0.643230 0.710580 Nb\n0.833090 0.833090 0.214233 Nb\n0.643230 0.185046 0.710580 Nb\n0.160456 0.160456 0.107082 O\n0.690430 0.163522 0.102588 O\n0.313008 0.313009 0.593263 O\n0.026761 0.476831 0.826933 O\n0.476830 0.026762 0.826933 O\n0.844521 0.844521 0.593967 O\n0.511085 0.969197 0.330557 O\n0.517646 0.517646 0.325901 O\n0.318545 0.838520 0.604004 O\n-0.000391 -0.000390 0.816590 O\n0.003400 0.003401 0.317348 O\n0.667848 0.667847 0.104165 O\n0.481923 0.481924 0.851193 O\n0.838520 0.318545 0.604004 O\n0.969198 0.511085 0.330557 O\n0.163522 0.690430 0.102588 O\n",
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"density_atomic": 0.08963236317883294,
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"formula_full": "Li4 Ti3 Mn2 Nb3 O16",
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{
"id": "jvasp-96950",
"created_at": "2022-09-04T14:36:33.477992Z",
"updated_at": "2022-09-04T14:36:33.478020Z",
"structure_string": "Na4 Mg2 H16 S4 O24\n1.0\n5.347444 0.000000 -0.998922\n0.000000 8.213124 0.000000\n0.077725 0.000000 11.101415\nNa Mg H S O\n4 2 16 4 24\ndirect\n0.878855 0.577910 0.136305 Na\n0.878855 0.922089 0.636305 Na\n0.121145 0.077910 0.363695 Na\n0.121145 0.422089 0.863695 Na\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.783819 0.359269 0.659936 H\n0.235957 0.719400 0.011070 H\n0.333547 0.701175 0.638240 H\n0.333547 0.798825 0.138241 H\n0.666454 0.201175 0.861759 H\n0.767596 0.946497 0.183464 H\n0.235958 0.780600 0.511069 H\n0.666453 0.298825 0.361759 H\n0.232404 0.446497 0.316536 H\n0.216182 0.859268 0.840063 H\n0.216182 0.640731 0.340064 H\n0.764043 0.280600 0.988930 H\n0.783818 0.140731 0.159936 H\n0.764042 0.219400 0.488930 H\n0.767596 0.553503 0.683464 H\n0.232404 0.053503 0.816536 H\n0.382086 0.291743 0.136255 S\n0.617914 0.708257 0.863745 S\n0.617913 0.791742 0.363745 S\n0.382087 0.208257 0.636255 S\n0.684008 0.863217 0.929456 O\n0.684008 0.636782 0.429456 O\n0.315992 0.363217 0.570543 O\n0.179884 0.713066 0.575287 O\n0.179883 0.786933 0.075287 O\n0.639422 0.726546 0.731277 O\n0.820116 0.286934 0.424712 O\n0.878880 0.463788 0.664311 O\n0.315992 0.136782 0.070544 O\n0.778243 0.925249 0.419505 O\n0.221757 0.425249 0.080494 O\n0.121121 0.963787 0.835689 O\n0.360578 0.273453 0.268723 O\n0.650746 0.171571 0.632162 O\n0.650746 0.328429 0.132162 O\n0.360578 0.226546 0.768723 O\n0.639422 0.773453 0.231277 O\n0.878880 0.036212 0.164311 O\n0.221757 0.074751 0.580494 O\n0.121120 0.536212 0.335689 O\n0.349254 0.828429 0.367838 O\n0.778243 0.574750 0.919505 O\n0.349255 0.671570 0.867838 O\n0.820117 0.213066 0.924712 O\n",
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{
"id": "jvasp-40220",
"created_at": "2022-09-04T14:38:07.197767Z",
"updated_at": "2022-09-04T14:38:07.197791Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.887412 2.821750 3.276923\n-0.000000 -5.643497 3.276923\n4.887413 2.821748 3.276923\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.217369 0.780050 0.723768 H\n0.723768 0.217368 0.780051 H\n0.975820 0.708834 0.647431 H\n0.647431 0.975821 0.708834 H\n0.352568 0.024177 0.291165 H\n0.219948 0.276229 0.782632 H\n0.276230 0.782632 0.219948 H\n0.780050 0.723770 0.217367 H\n0.782629 0.219949 0.276230 H\n0.291165 0.352567 0.024178 H\n0.708832 0.647431 0.975822 H\n0.024178 0.291165 0.352567 H\n0.233883 0.229076 0.921135 O\n0.078864 0.766118 0.770924 O\n0.770924 0.078863 0.766119 O\n0.229075 0.921137 0.233881 O\n0.766118 0.770924 0.078863 O\n0.921136 0.233882 0.229076 O\n0.450495 0.766470 0.621802 F\n0.378197 0.549504 0.233529 F\n0.549504 0.233530 0.378196 F\n0.766470 0.621802 0.450494 F\n0.233529 0.378196 0.549504 F\n0.621802 0.450495 0.766470 F\n",
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"formula_full": "Ti1 Mn1 H12 O6 F6",
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{
"id": "jvasp-119385",
"created_at": "2022-09-04T14:38:32.091648Z",
"updated_at": "2022-09-04T14:38:32.091684Z",
"structure_string": "Na2 Cr2 C2 S2 O14\n1.0\n6.279620 -0.000000 0.000000\n0.000000 4.803628 -0.058555\n-0.000000 -0.455336 9.038945\nNa Cr C S O\n2 2 2 2 14\ndirect\n0.608119 0.973030 0.888606 Na\n0.108119 0.026969 0.111394 Na\n0.242195 0.259909 0.664656 Cr\n0.742195 0.740090 0.335344 Cr\n0.234763 0.443043 0.917469 C\n0.734763 0.556956 0.082531 C\n0.743777 0.292797 0.578649 S\n0.243777 0.707203 0.421351 S\n0.748077 0.408386 0.199633 O\n0.427856 0.762872 0.325130 O\n0.056652 0.772037 0.328314 O\n0.745716 0.121213 0.438936 O\n0.238597 0.408291 0.458180 O\n0.738597 0.591709 0.541820 O\n0.248077 0.591614 0.800367 O\n0.556652 0.227962 0.671686 O\n0.927856 0.237128 0.674870 O\n0.745299 0.830508 0.122771 O\n0.245299 0.169492 0.877229 O\n0.711099 0.464635 0.952088 O\n0.245716 0.878787 0.561064 O\n0.211099 0.535364 0.047912 O\n",
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{
"id": "jvasp-95707",
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