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{
"id": "jvasp-10540",
"created_at": "2022-09-04T14:37:06.432983Z",
"updated_at": "2022-09-04T14:37:06.433001Z",
"structure_string": "Ba6 Ti2 S10\n1.0\n7.509804 0.000000 -3.933415\n-2.060208 7.221682 -3.933415\n0.023711 0.031421 9.180956\nBa Ti S\n6 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.338830 0.838830 -0.000001 Ba\n0.161170 0.338830 -0.000000 Ba\n0.838830 0.661170 -0.000001 Ba\n0.661169 0.161170 -0.000001 Ba\n0.749999 0.750000 0.499999 Ba\n0.250000 0.750000 0.499999 Ti\n0.749999 0.250000 0.499999 Ti\n0.500000 0.500000 -0.000001 S\n0.003085 0.503085 0.304817 S\n0.503085 0.301732 0.304817 S\n0.801732 0.003086 0.304817 S\n0.496914 0.698268 0.695183 S\n0.198267 0.996914 0.695183 S\n0.996914 0.496914 0.695182 S\n0.698267 0.198268 0.695183 S\n0.301732 0.801732 0.304817 S\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "Cr2 H1 O4\n1.0\n0.000000 4.761273 -0.096136\n2.952662 0.000000 0.000000\n0.000000 -1.764143 -4.808347\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 H\n0.802824 0.000000 0.612102 O\n0.230661 0.500000 0.907278 O\n0.769340 0.500000 0.092724 O\n0.197176 0.000000 0.387900 O\n",
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{
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"updated_at": "2022-09-04T14:37:27.838376Z",
"structure_string": "Ca2 V4 O8\n1.0\n6.187192 -0.015007 -0.076103\n3.080600 5.365768 -0.076103\n3.027126 1.747712 4.943276\nCa V O\n2 4 8\ndirect\n0.125000 0.625000 0.625001 Ca\n0.625000 0.124999 0.625001 Ca\n0.994449 0.994449 0.005551 V\n0.255550 0.255550 0.244450 V\n0.625000 0.624999 0.125001 V\n0.625000 0.624999 0.625001 V\n0.390819 0.390818 0.338079 O\n0.395597 0.877129 0.363637 O\n0.390819 0.390818 0.880285 O\n0.877129 0.395596 0.363637 O\n0.372870 0.854402 0.886366 O\n0.854403 0.372868 0.886366 O\n0.859181 0.859180 0.369717 O\n0.859181 0.859180 0.911924 O\n",
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"density_atomic": 0.0843407456227492,
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-62644",
"created_at": "2022-09-04T14:35:57.412751Z",
"updated_at": "2022-09-04T14:35:57.412779Z",
"structure_string": "Ba1 Ti1 B2 O6\n1.0\n5.648660 -2.541236 -0.018995\n5.648660 2.541236 -0.018995\n4.519709 0.000000 4.235309\nBa Ti B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500001 Ti\n0.765421 0.765421 0.765424 B\n0.234578 0.234578 0.234579 B\n0.650607 0.071635 0.565781 O\n0.565779 0.650607 0.071638 O\n0.071635 0.565780 0.650608 O\n0.349392 0.928364 0.434222 O\n0.434220 0.349392 0.928365 O\n0.928364 0.434219 0.349395 O\n",
"nsites": 10,
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"density_atomic": 0.08194807773828894,
"volume": 122.02848774484015,
"volume_molar": 7.348727299293623,
"formula_full": "Ba1 Ti1 B2 O6",
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{
"id": "jvasp-10059",
"created_at": "2022-09-04T14:37:31.050819Z",
"updated_at": "2022-09-04T14:37:31.050851Z",
"structure_string": "Ca2 V4 O8\n1.0\n6.187346 -0.014755 -0.076323\n3.080895 5.365776 -0.076323\n3.027096 1.747695 4.943227\nCa V O\n2 4 8\ndirect\n0.124999 0.625001 0.625001 Ca\n0.625000 0.125000 0.625001 Ca\n0.994454 0.994454 0.005547 V\n0.255546 0.255546 0.244455 V\n0.625000 0.625000 0.125001 V\n0.625000 0.625000 0.625001 V\n0.390824 0.390825 0.338059 O\n0.395566 0.877144 0.363645 O\n0.390824 0.390825 0.880294 O\n0.877144 0.395567 0.363645 O\n0.372854 0.854433 0.886358 O\n0.854433 0.372855 0.886358 O\n0.859175 0.859175 0.369708 O\n0.859175 0.859176 0.911943 O\n",
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"elements": [
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"volume": 165.99688632013783,
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"formula_full": "Ca2 V4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-62630",
"created_at": "2022-09-04T14:36:15.673693Z",
"updated_at": "2022-09-04T14:36:15.673711Z",
"structure_string": "Ba1 Ti1 B2 O6\n1.0\n5.648551 -2.541280 -0.023774\n5.648551 2.541280 -0.023774\n4.523141 0.000000 4.231548\nBa Ti B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.499999 0.499999 0.500001 Ti\n0.765427 0.765427 0.765429 B\n0.234572 0.234572 0.234573 B\n0.650651 0.071628 0.565753 O\n0.565752 0.650651 0.071629 O\n0.071628 0.565752 0.650652 O\n0.349348 0.928371 0.434249 O\n0.434247 0.349348 0.928373 O\n0.928371 0.434247 0.349350 O\n",
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"elements": [
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"density": 4.120542979432716,
"density_atomic": 0.08194674273031406,
"volume": 122.03047573116973,
"volume_molar": 7.34884701862868,
"formula_full": "Ba1 Ti1 B2 O6",
"formula_reduced": "BaTi(BO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.933473047,
"spacegroup": 148
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{
"id": "jvasp-95007",
"created_at": "2022-09-04T14:36:21.041689Z",
"updated_at": "2022-09-04T14:36:21.041715Z",
"structure_string": "Cr2 H1 O4\n1.0\n2.449397 0.000000 4.086068\n-0.112973 2.952580 9.228862\n-0.112973 0.000000 9.228862\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000001 0.500000 -0.000000 Cr\n0.500002 0.500000 0.499999 H\n0.578966 0.000000 0.611943 O\n0.415781 0.500000 0.407438 O\n0.584223 0.500000 0.592561 O\n0.421037 0.000000 0.388056 O\n",
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"density_atomic": 0.1027802635344128,
"volume": 68.10646090293655,
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"formula_full": "Cr2 H1 O4",
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"spacegroup": 10
},
{
"id": "jvasp-94061",
"created_at": "2022-09-04T14:35:58.066068Z",
"updated_at": "2022-09-04T14:35:58.066093Z",
"structure_string": "Mg6 V1 W1\n1.0\n6.224862 -0.167012 0.000000\n-3.257067 5.307383 0.000000\n0.000000 0.000000 4.720642\nMg V W\n6 1 1\ndirect\n0.182732 0.838580 0.250000 Mg\n0.661419 0.317267 0.250000 Mg\n0.671432 0.828567 0.250000 Mg\n0.318504 0.665839 0.750000 Mg\n0.834160 0.181495 0.750000 Mg\n0.828922 0.671078 0.750000 Mg\n0.196174 0.303825 0.250000 V\n0.306652 0.193348 0.750000 W\n",
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"formula_full": "Mg6 V1 W1",
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"spacegroup": 38
},
{
"id": "jvasp-42621",
"created_at": "2022-09-04T14:37:29.533382Z",
"updated_at": "2022-09-04T14:37:29.533409Z",
"structure_string": "Li4 V3 Cr3 O12\n1.0\n5.073274 -0.004601 0.020441\n1.726125 5.636195 -0.019073\n1.645307 1.125655 7.449423\nLi V Cr O\n4 3 3 12\ndirect\n0.498896 0.834105 0.166936 Li\n0.501105 0.165895 0.833064 Li\n0.006421 0.666511 0.335744 Li\n0.993580 0.333489 0.664256 Li\n0.005966 0.829655 0.673115 V\n0.000000 0.500000 0.000000 V\n0.994035 0.170345 0.326885 V\n0.492511 0.668211 0.831923 Cr\n0.507490 0.331789 0.168077 Cr\n0.500000 -0.000000 0.500000 Cr\n0.250719 0.309488 0.403548 O\n0.264012 0.637612 0.077130 O\n0.768412 0.137379 0.577178 O\n0.762951 0.488552 0.237917 O\n0.237049 0.511448 0.762083 O\n0.747430 0.811959 0.907491 O\n0.735989 0.362389 0.922870 O\n0.749282 0.690512 0.596452 O\n0.261106 0.984346 0.736264 O\n0.738894 0.015654 0.263736 O\n0.231588 0.862621 0.422822 O\n0.252571 0.188041 0.092509 O\n",
"nsites": 22,
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"density_atomic": 0.10327333984166166,
"volume": 213.026905431066,
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"formula_full": "Li4 V3 Cr3 O12",
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"formula_anonymous": "A3B3C4D12",
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{
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"created_at": "2022-09-04T14:37:13.645654Z",
"updated_at": "2022-09-04T14:37:13.645668Z",
"structure_string": "Ba2 Br4 O12\n1.0\n6.917976 -0.143807 -2.536112\n-3.994963 6.039569 -1.369237\n0.033500 0.078378 7.640265\nBa Br O\n2 4 12\ndirect\n0.879359 0.129358 0.750000 Ba\n0.120643 0.870642 0.250000 Ba\n0.519927 0.317686 0.828770 Br\n0.480074 0.682314 0.171229 Br\n0.011086 0.308846 0.328770 Br\n-0.011085 0.691155 0.671229 Br\n0.343278 0.235882 0.932022 O\n0.215283 0.596274 -0.013280 O\n0.784718 0.403725 0.013280 O\n0.109554 0.228563 0.513280 O\n0.907932 0.777654 0.833927 O\n0.443726 0.074003 0.666072 O\n0.890447 0.771437 0.486720 O\n0.803860 0.411254 0.567977 O\n0.092069 0.222346 0.166072 O\n0.556276 0.925997 0.333927 O\n0.196141 0.588746 0.432022 O\n0.656724 0.764118 0.067977 O\n",
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"density": 4.120113831158057,
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"volume": 316.8893262464369,
"volume_molar": 10.601956266653366,
"formula_full": "Ba2 Br4 O12",
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{
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"created_at": "2022-09-04T14:37:33.674325Z",
"updated_at": "2022-09-04T14:37:33.674345Z",
"structure_string": "Rb4 Te2 O6\n1.0\n6.477551 0.000000 0.000000\n-3.238775 5.787403 -0.298978\n0.000000 -0.375996 7.470820\nRb Te O\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.320788 0.641577 0.861747 Rb\n-0.000000 -0.000000 0.500000 Rb\n0.679211 0.358422 0.138253 Rb\n0.341828 0.683656 0.348795 Te\n0.658170 0.316342 0.651205 Te\n0.166520 0.780072 0.213624 O\n0.386448 0.219927 0.786376 O\n0.833478 0.219927 0.786376 O\n0.613550 0.780072 0.213624 O\n0.818113 0.636226 0.723503 O\n0.181886 0.363773 0.276497 O\n",
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"volume": 279.3394091903886,
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"spacegroup": 12
},
{
"id": "jvasp-110403",
"created_at": "2022-09-04T14:38:39.267922Z",
"updated_at": "2022-09-04T14:38:39.267952Z",
"structure_string": "Ca2 Zn1 Cd1\n1.0\n4.571063 0.000000 2.639104\n1.523687 4.309639 2.639104\n0.000000 0.000000 5.278209\nCa Zn Cd\n2 1 1\ndirect\n0.750000 0.750000 0.749999 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.499999 Cd\n",
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"density": 4.11987196562164,
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"formula_full": "Ca2 Zn1 Cd1",
"formula_reduced": "Ca2ZnCd",
"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}