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{
"id": "jvasp-51767",
"created_at": "2022-09-04T14:36:40.338208Z",
"updated_at": "2022-09-04T14:36:40.338232Z",
"structure_string": "Mn2 H4 S2 O10\n1.0\n3.069704 3.946828 -1.607439\n-3.069704 3.946828 1.607439\n0.115112 0.000000 7.809456\nMn H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.414052 0.149789 0.790717 H\n0.149789 0.414052 0.709283 H\n0.585948 0.850211 0.209283 H\n0.850211 0.585948 0.290717 H\n0.841488 0.841489 0.750000 S\n0.158512 0.158512 0.250000 S\n0.377316 0.162601 0.163127 O\n0.162601 0.377316 0.336873 O\n0.622684 0.837399 0.836873 O\n0.837399 0.622685 0.663127 O\n0.113176 0.782077 0.899446 O\n0.886824 0.217924 0.100554 O\n0.782076 0.113177 0.600554 O\n0.354442 0.354442 0.750000 O\n0.217924 0.886824 0.399446 O\n0.645558 0.645558 0.250000 O\n",
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{
"id": "jvasp-102713",
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"structure_string": "Mn3 V2 Ga2 Co1\n1.0\n4.071430 -0.000000 0.000000\n-2.035715 3.324661 1.174324\n0.000000 -0.000968 7.060645\nMn V Ga Co\n3 2 2 1\ndirect\n0.500395 0.000790 0.498814 Mn\n0.249219 0.498440 0.252341 Mn\n0.750148 0.500298 0.749552 Mn\n0.873680 0.747361 0.378957 V\n0.376843 0.753686 0.869470 V\n0.625917 0.251834 0.122249 Ga\n0.123976 0.247953 0.628070 Ga\n0.999816 0.999634 0.000547 Co\n",
"nsites": 8,
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"formula_full": "Mn3 V2 Ga2 Co1",
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{
"id": "jvasp-16030",
"created_at": "2022-09-04T14:36:43.255675Z",
"updated_at": "2022-09-04T14:36:43.255711Z",
"structure_string": "Li1 Tb1 Cu2 P2\n1.0\n1.999374 -3.463016 0.000000\n1.999374 3.463016 -0.000000\n0.000000 0.000000 6.649326\nTb Li Cu P\n1 1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Li\n0.333332 0.666666 0.326309 Cu\n0.666666 0.333332 0.673692 Cu\n0.333332 0.666666 0.739368 P\n0.666666 0.333332 0.260633 P\n",
"nsites": 6,
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"volume": 92.07805985251034,
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-101955",
"created_at": "2022-09-04T14:36:48.896460Z",
"updated_at": "2022-09-04T14:36:48.896481Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.591659 -0.032549 0.377704\n0.023593 4.216852 0.204187\n-0.125085 0.030368 10.377131\nCd H C O\n1 8 6 4\ndirect\n0.639252 0.717956 0.204048 Cd\n0.357538 0.513872 0.505744 H\n0.885219 0.550366 0.549809 H\n0.357847 0.970363 0.613406 H\n0.398099 0.463909 0.748716 H\n0.505331 0.983774 0.880280 H\n0.059459 0.842633 0.868961 H\n0.872869 0.982216 0.648662 H\n0.915716 0.436026 0.786194 H\n0.073517 0.165439 0.011036 C\n0.216963 0.062604 0.877449 C\n0.165556 0.294103 0.762676 C\n0.000006 0.263764 0.394684 C\n0.101084 0.373915 0.523688 C\n0.124228 0.130577 0.636254 C\n0.158931 0.978496 0.107847 O\n0.783855 0.031998 0.388802 O\n0.116012 0.446410 0.293802 O\n0.850140 0.393413 0.023458 O\n",
"nsites": 19,
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"elements": [
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"formula_full": "Cd1 H8 C6 O4",
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{
"id": "jvasp-29053",
"created_at": "2022-09-04T14:36:48.897031Z",
"updated_at": "2022-09-04T14:36:48.897060Z",
"structure_string": "Te6 Mo1 W3 Se2\n1.0\n3.504612 0.000000 0.000000\n-1.752306 3.035075 0.000004\n0.000000 0.000048 37.775121\nTe Mo W Se\n6 1 3 2\ndirect\n0.333315 0.666632 0.331621 Te\n0.666658 0.333316 0.043588 Te\n0.666642 0.333285 0.424870 Te\n0.666691 0.333382 0.140728 Te\n0.666656 0.333312 0.522471 Te\n0.333349 0.666701 0.234005 Te\n0.333341 0.666682 0.092114 Mo\n0.333314 0.666631 0.473674 W\n0.666667 0.333334 0.282814 W\n0.666678 0.333357 0.654309 W\n0.333336 0.666673 0.697211 Se\n0.333351 0.666705 0.611341 Se\n",
"nsites": 12,
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"density_atomic": 0.029865240115464403,
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"volume_molar": 20.164380854522907,
"formula_full": "Te6 Mo1 W3 Se2",
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{
"id": "jvasp-10997",
"created_at": "2022-09-04T14:36:40.269238Z",
"updated_at": "2022-09-04T14:36:40.269259Z",
"structure_string": "Ba2 Dy1 Nb1 O6\n1.0\n5.226951 -0.000000 3.017781\n1.742317 4.928016 3.017781\n0.000000 0.000000 6.035563\nBa Dy Nb O\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.499999 Dy\n0.000000 0.000000 0.000000 Nb\n0.237233 0.762768 0.762767 O\n0.237233 0.762768 0.237232 O\n0.762768 0.237233 0.762767 O\n0.237232 0.237233 0.762767 O\n0.762768 0.237233 0.237232 O\n0.762768 0.762768 0.237232 O\n",
"nsites": 10,
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"elements": [
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"density": 6.686894866136511,
"density_atomic": 0.064322316172523,
"volume": 155.4670384253322,
"volume_molar": 9.362443889376792,
"formula_full": "Ba2 Dy1 Nb1 O6",
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"spacegroup": 225
},
{
"id": "jvasp-99684",
"created_at": "2022-09-04T14:36:48.917266Z",
"updated_at": "2022-09-04T14:36:48.917293Z",
"structure_string": "Na2 Lu1 Ag1 Cl6\n1.0\n6.378732 0.000000 3.682762\n2.126244 6.013926 3.682762\n0.000000 0.000000 7.365525\nNa Lu Ag Cl\n2 1 1 6\ndirect\n0.749999 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Lu\n0.499999 0.500000 0.499999 Ag\n0.755416 0.244584 0.244583 Cl\n0.244583 0.244584 0.755416 Cl\n0.244583 0.755417 0.755416 Cl\n0.244583 0.755417 0.244583 Cl\n0.755416 0.244584 0.755416 Cl\n0.755415 0.755417 0.244583 Cl\n",
"nsites": 10,
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"density_atomic": 0.035391898220393854,
"volume": 282.55054130545915,
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{
"id": "jvasp-45393",
"created_at": "2022-09-04T14:36:50.352924Z",
"updated_at": "2022-09-04T14:36:50.352941Z",
"structure_string": "Ba6 Na2 Ru2 O12\n1.0\n7.113569 -0.007397 -0.202744\n-0.208394 7.110519 -0.202744\n-0.007191 -0.007397 7.116453\nBa Na Ru O\n6 2 2 12\ndirect\n0.606785 0.249999 0.893216 Ba\n0.893216 0.606784 0.250001 Ba\n0.250001 0.893215 0.606785 Ba\n0.106785 0.393215 0.750000 Ba\n0.750000 0.106784 0.393216 Ba\n0.393216 0.750000 0.106785 Ba\n0.750001 0.749999 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.949386 0.265294 0.081637 O\n0.765295 0.449385 0.581637 O\n0.418364 0.234705 0.550614 O\n0.550614 0.418363 0.234706 O\n0.234706 0.550614 0.418364 O\n0.734706 0.918363 0.050615 O\n0.050615 0.734705 0.918364 O\n0.918364 0.050613 0.734706 O\n0.581637 0.765294 0.449386 O\n0.449386 0.581636 0.765295 O\n0.081637 0.949386 0.265295 O\n0.265294 0.081636 0.949386 O\n",
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],
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{
"id": "jvasp-48546",
"created_at": "2022-09-04T14:37:02.106681Z",
"updated_at": "2022-09-04T14:37:02.106702Z",
"structure_string": "Li2 V2 O4 F4\n1.0\n0.000000 5.275010 -0.039864\n5.435342 0.000000 0.000000\n0.000000 -2.478705 -4.605736\nLi V O F\n2 2 4 4\ndirect\n0.250000 0.582254 0.500000 Li\n0.749999 0.417746 0.500000 Li\n0.250000 0.905463 -0.000000 V\n0.750000 0.094537 -0.000001 V\n0.024028 0.885344 0.203275 O\n0.475972 0.885344 0.796726 O\n0.524027 0.114656 0.203274 O\n0.975971 0.114656 0.796725 O\n0.051855 0.642549 0.733582 F\n0.551855 0.357450 0.733581 F\n0.448144 0.642549 0.266418 F\n0.948144 0.357450 0.266418 F\n",
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{
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"created_at": "2022-09-04T14:36:48.951084Z",
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"structure_string": "Fe1 Pb2 C6 N6\n1.0\n3.575109 -6.192269 -0.000000\n3.575109 6.192269 -0.000000\n-0.000000 -0.000000 5.439399\nFe Pb C N\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.597471 Pb\n0.333333 0.666667 0.402530 Pb\n0.240372 0.055797 0.192355 C\n0.815424 0.759628 0.192355 C\n0.944204 0.184576 0.192355 C\n0.055797 0.815424 0.807645 C\n0.759628 0.944204 0.807645 C\n0.184576 0.240372 0.807645 C\n0.689780 0.605468 0.302872 N\n0.394532 0.084312 0.302872 N\n0.915689 0.310220 0.302872 N\n0.310220 0.394532 0.697128 N\n0.084312 0.689780 0.697128 N\n0.605468 0.915689 0.697128 N\n",
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{
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"created_at": "2022-09-04T14:37:00.473200Z",
"updated_at": "2022-09-04T14:37:00.473233Z",
"structure_string": "Ti2 Co3 Te3 O16\n1.0\n6.125802 0.003733 0.012116\n-3.059668 5.299539 -0.000005\n0.005402 0.003046 9.050168\nTi Co Te O\n2 3 3 16\ndirect\n0.365315 0.682664 0.509898 Ti\n0.710941 0.355481 0.971924 Ti\n0.653735 0.826876 0.204927 Co\n0.840462 0.667160 0.704021 Co\n0.840462 0.173320 0.704018 Co\n0.155967 0.826142 0.214784 Te\n0.155967 0.329843 0.214780 Te\n0.341519 0.170769 0.713369 Te\n0.832944 0.664661 0.103317 O\n0.654403 0.327209 0.597620 O\n0.518980 0.049790 0.846250 O\n0.518978 0.469206 0.846251 O\n0.663436 0.831723 0.598911 O\n0.320358 0.160189 0.102766 O\n0.458511 0.515136 0.335979 O\n-0.007534 -0.003753 0.325026 O\n0.189332 0.348092 0.598803 O\n0.014672 0.007348 0.809183 O\n0.961413 0.480717 0.840786 O\n0.306899 0.653456 0.091930 O\n0.022443 0.511228 0.343090 O\n0.189330 0.841256 0.598803 O\n0.458513 0.943390 0.335981 O\n0.832949 0.168301 0.103314 O\n",
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"formula_full": "Ti2 Co3 Te3 O16",
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},
{
"id": "jvasp-103817",
"created_at": "2022-09-04T14:36:48.997013Z",
"updated_at": "2022-09-04T14:36:48.997041Z",
"structure_string": "H6 C4 N2 O4\n1.0\n3.979473 -0.019599 0.976201\n0.358630 4.535732 0.098388\n0.224173 -0.157264 7.493171\nH C N O\n6 4 2 4\ndirect\n0.863299 0.183712 0.136004 H\n0.748183 0.634277 0.439784 H\n0.679350 0.103337 0.374305 H\n0.863320 0.183706 0.636000 H\n0.748181 0.634271 0.939783 H\n0.679350 0.103331 0.874298 H\n0.917901 0.111056 0.765160 C\n0.124630 0.814726 0.730237 C\n0.917895 0.111063 0.265162 C\n0.124627 0.814734 0.230234 C\n0.968801 0.599396 0.333340 N\n0.968801 0.599389 0.833343 N\n0.133838 0.316058 0.818534 O\n0.406550 0.783877 0.614170 O\n0.133843 0.316064 0.318529 O\n0.406544 0.783887 0.114165 O\n",
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}
]
}