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{
"id": "jvasp-12630",
"created_at": "2022-09-04T14:37:10.919489Z",
"updated_at": "2022-09-04T14:37:10.919508Z",
"structure_string": "Na4 Fe4 O8\n1.0\n5.385458 0.000000 0.000000\n0.000000 5.737595 0.000000\n0.000000 0.000000 7.199606\nNa Fe O\n4 4 8\ndirect\n0.487573 0.924139 0.378242 Na\n0.987573 0.075860 0.621758 Na\n0.987573 0.575860 0.878242 Na\n0.487573 0.424139 0.121758 Na\n-0.000441 0.568671 0.373498 Fe\n0.499559 0.431328 0.626503 Fe\n0.499559 0.931328 0.873498 Fe\n-0.000441 0.068672 0.126503 Fe\n0.918086 0.890340 0.341296 O\n0.418086 0.109659 0.658705 O\n0.418086 0.609659 0.841296 O\n0.918086 0.390340 0.158705 O\n0.349784 0.545694 0.406897 O\n0.849784 0.454305 0.593104 O\n0.849784 0.954304 0.906897 O\n0.349784 0.045695 0.093103 O\n",
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{
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"structure_string": "Li2 Ca2 Cr2 F12\n1.0\n2.558332 -4.431162 0.000000\n2.558332 4.431162 0.000000\n0.000000 0.000000 9.811685\nLi Ca Cr F\n2 2 2 12\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.750000 Cr\n0.363786 0.014030 0.139798 F\n0.014030 0.363786 0.639798 F\n0.650244 0.014030 0.360202 F\n0.636213 0.985969 0.860202 F\n0.985969 0.636213 0.360202 F\n0.349756 0.985969 0.639798 F\n0.014030 0.650244 0.860202 F\n0.636213 0.650243 0.639798 F\n0.985969 0.349756 0.139798 F\n0.650243 0.636213 0.139798 F\n0.363786 0.349756 0.360202 F\n0.349756 0.363786 0.860202 F\n",
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{
"id": "jvasp-101754",
"created_at": "2022-09-04T14:36:36.162913Z",
"updated_at": "2022-09-04T14:36:36.162932Z",
"structure_string": "Mg2 In2 S6\n1.0\n6.535558 0.031942 1.661808\n-3.904917 5.240818 1.661808\n-0.009381 -0.018802 6.458848\nMg In S\n2 2 6\ndirect\n0.670589 0.329410 0.000000 Mg\n0.329410 0.670590 0.000000 Mg\n0.835541 0.835541 0.349626 In\n0.164459 0.164459 0.650375 In\n0.514602 0.873059 0.262901 S\n0.485398 0.126942 0.737100 S\n0.126942 0.485398 0.737100 S\n0.873058 0.514602 0.262901 S\n0.751057 0.751058 0.774920 S\n0.248943 0.248943 0.225081 S\n",
"nsites": 10,
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"elements": [
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"chemical_system": "In-Mg-S",
"density": 3.5133595001189044,
"density_atomic": 0.04495607105599873,
"volume": 222.43936725573013,
"volume_molar": 13.39561180179342,
"formula_full": "Mg2 In2 S6",
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{
"id": "jvasp-3060",
"created_at": "2022-09-04T14:37:16.226042Z",
"updated_at": "2022-09-04T14:37:16.226074Z",
"structure_string": "K4 Be1 P2\n1.0\n5.283641 0.010900 7.231143\n2.368218 4.723191 7.231143\n0.017619 0.010900 8.955779\nK Be P\n4 1 2\ndirect\n0.623434 0.623434 0.623434 K\n0.376566 0.376566 0.376566 K\n0.791365 0.791365 0.791364 K\n0.208635 0.208635 0.208635 K\n0.000000 0.000000 0.000000 Be\n0.920606 0.920606 0.920605 P\n0.079394 0.079394 0.079394 P\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.031469739934035124,
"volume": 222.4359023834629,
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"formula_full": "K4 Be1 P2",
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"spacegroup": 166
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{
"id": "jvasp-22910",
"created_at": "2022-09-04T14:37:29.968150Z",
"updated_at": "2022-09-04T14:37:29.968170Z",
"structure_string": "Tc12 P4\n1.0\n4.602824 0.000000 1.611017\n2.301411 6.753575 0.805510\n0.070332 -0.000003 7.179915\nTc P\n12 4\ndirect\n0.348233 0.651738 0.651673 Tc\n0.000091 0.651674 0.348262 Tc\n0.000026 0.348327 0.651737 Tc\n0.651645 0.348263 0.348327 Tc\n0.909083 0.000076 0.591897 Tc\n0.499018 0.591898 0.999924 Tc\n0.090840 0.408104 0.000075 Tc\n0.501055 0.999926 0.408103 Tc\n0.091447 0.000017 0.197517 Tc\n0.711035 0.197517 -0.000016 Tc\n0.908535 0.802483 0.000017 Tc\n0.288980 -0.000016 0.802482 Tc\n0.209097 0.290871 0.290956 P\n0.499946 0.290956 0.709129 P\n0.500031 0.709045 0.290871 P\n0.790922 0.709130 0.709044 P\n",
"nsites": 16,
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"elements": [
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"volume": 222.42614958819908,
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{
"id": "jvasp-9813",
"created_at": "2022-09-04T14:38:29.313975Z",
"updated_at": "2022-09-04T14:38:29.313995Z",
"structure_string": "Mg2 Bi4 O10\n1.0\n3.634021 0.014374 0.004079\n-0.020185 5.145687 0.023314\n-0.013142 -0.054540 11.893595\nMg Bi O\n2 4 10\ndirect\n0.812683 0.293837 0.775284 Mg\n0.312590 0.704834 0.275302 Mg\n0.312583 0.705149 0.946122 Bi\n0.812627 0.261461 0.139126 Bi\n0.812693 0.293481 0.446112 Bi\n0.312664 0.737195 0.639121 Bi\n0.812601 0.542695 0.276104 O\n0.312678 0.455967 0.776095 O\n0.812642 0.421508 0.949008 O\n0.312616 0.505103 0.112474 O\n0.812675 0.493541 0.612470 O\n0.312645 0.577119 0.449007 O\n0.312703 0.084467 0.549870 O\n0.312574 0.086441 0.242995 O\n0.812580 0.914149 0.049895 O\n0.812698 0.912228 0.742984 O\n",
"nsites": 16,
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"elements": [
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"density": 7.798443710152556,
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"volume": 222.41303897670554,
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"formula_full": "Mg2 Bi4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 31
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{
"id": "jvasp-10476",
"created_at": "2022-09-04T14:37:07.226302Z",
"updated_at": "2022-09-04T14:37:07.226313Z",
"structure_string": "Ca6 V2 N6\n1.0\n5.054331 0.000000 -0.000000\n-0.000000 6.571233 -1.291680\n0.000000 -0.004402 6.696978\nCa V N\n6 2 6\ndirect\n0.750000 0.828972 0.598034 Ca\n0.250000 0.171028 0.401966 Ca\n0.250000 0.108621 0.891379 Ca\n0.750000 0.891379 0.108621 Ca\n0.250000 0.598034 0.828973 Ca\n0.750000 0.401966 0.171028 Ca\n0.250000 0.696763 0.303236 V\n0.750000 0.303237 0.696764 V\n0.750000 0.571073 0.818438 N\n0.250000 0.428927 0.181562 N\n0.750000 0.126775 0.873225 N\n0.250000 0.873225 0.126775 N\n0.750000 0.181562 0.428927 N\n0.250000 0.818438 0.571073 N\n",
"nsites": 14,
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],
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"density_atomic": 0.06294985495945292,
"volume": 222.39924157120996,
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"formula_full": "Ca6 V2 N6",
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"spacegroup": 63
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{
"id": "jvasp-112662",
"created_at": "2022-09-04T14:38:42.811471Z",
"updated_at": "2022-09-04T14:38:42.811499Z",
"structure_string": "Na2 Dy2 Ti4 O12\n1.0\n5.304334 -0.000000 0.000000\n0.000000 5.517496 0.000000\n-0.000000 -0.000000 7.598559\nNa Dy Ti O\n2 2 4 12\ndirect\n0.495316 0.715188 0.500000 Na\n0.995316 0.284813 -0.000000 Na\n0.015917 0.178714 0.500000 Dy\n0.515916 0.821287 -0.000000 Dy\n0.512142 0.265210 0.752505 Ti\n0.012142 0.734790 0.252505 Ti\n0.512142 0.265210 0.247495 Ti\n0.012142 0.734790 0.747495 Ti\n0.689871 0.556360 0.197954 O\n0.782629 0.039794 0.790538 O\n0.689871 0.556360 0.802046 O\n0.782629 0.039794 0.209463 O\n0.282630 0.960207 0.290538 O\n0.599228 0.276468 0.500000 O\n0.420251 0.227111 -0.000000 O\n0.099229 0.723533 -0.000000 O\n0.189871 0.443641 0.302046 O\n0.920250 0.772890 0.500000 O\n0.189871 0.443641 0.697954 O\n0.282630 0.960207 0.709463 O\n",
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"formula_full": "Na2 Dy2 Ti4 O12",
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{
"id": "jvasp-98530",
"created_at": "2022-09-04T14:35:45.025281Z",
"updated_at": "2022-09-04T14:35:45.025307Z",
"structure_string": "Sr2 Sc2 B4 O11\n1.0\n5.114013 0.007506 0.055097\n1.594798 5.973182 1.327391\n-0.011479 0.034242 7.290310\nSr Sc B O\n2 2 4 11\ndirect\n0.774906 0.805763 0.836242 Sr\n0.225093 0.194236 0.163758 Sr\n0.813594 0.718208 0.352222 Sc\n0.186406 0.281792 0.647779 Sc\n0.277944 0.779573 0.608064 B\n0.647968 0.343096 0.898870 B\n0.352032 0.656904 0.101130 B\n0.722056 0.220427 0.391936 B\n0.910690 0.341899 0.867206 O\n0.175485 0.946857 0.706095 O\n0.889806 0.355758 0.420497 O\n0.489705 0.796203 0.151186 O\n0.089310 0.658100 0.132794 O\n0.538393 0.743540 0.555553 O\n0.461607 0.256460 0.444447 O\n0.824515 0.053143 0.293906 O\n0.110193 0.644242 0.579504 O\n0.500000 0.500000 0.000000 O\n0.510294 0.203797 0.848814 O\n",
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{
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"created_at": "2022-09-04T14:38:44.599919Z",
"updated_at": "2022-09-04T14:38:44.599951Z",
"structure_string": "Ag6 P2 O8\n1.0\n6.058741 0.031693 0.042395\n0.042321 6.058676 0.042395\n0.031749 0.031693 6.058807\nAg P O\n6 2 8\ndirect\n0.191117 0.003113 0.496481 Ag\n0.003113 0.496480 0.191118 Ag\n0.496480 0.191117 0.003114 Ag\n0.503113 0.691117 -0.003519 Ag\n0.691117 -0.003521 0.503114 Ag\n-0.003520 0.503113 0.691118 Ag\n0.500985 0.500985 0.500986 P\n0.000985 0.000985 0.000985 P\n0.150960 0.150960 0.150960 O\n0.155000 0.871786 0.839561 O\n0.839559 0.154999 0.871787 O\n0.871786 0.839559 0.155001 O\n0.371786 0.655000 0.339560 O\n0.654999 0.339559 0.371787 O\n0.650960 0.650960 0.650961 O\n0.339559 0.371786 0.655001 O\n",
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{
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"created_at": "2022-09-04T14:35:49.625784Z",
"updated_at": "2022-09-04T14:35:49.625812Z",
"structure_string": "Ba4 Hg1 Ru1\n1.0\n0.000000 4.808592 4.808592\n4.808592 -0.000000 4.808592\n4.808592 4.808592 -0.000000\nBa Hg Ru\n4 1 1\ndirect\n0.123177 0.625608 0.625608 Ba\n0.625608 0.625608 0.625608 Ba\n0.625608 0.123177 0.625608 Ba\n0.625608 0.625608 0.123177 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Ba4 Hg1 Ru1",
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"spacegroup": 216
},
{
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"created_at": "2022-09-04T14:36:05.755211Z",
"updated_at": "2022-09-04T14:36:05.755238Z",
"structure_string": "Ba4 Nb1 W1\n1.0\n-0.000000 4.808561 4.808561\n4.808561 -0.000000 4.808561\n4.808561 4.808561 0.000000\nBa Nb W\n4 1 1\ndirect\n0.124287 0.625238 0.625238 Ba\n0.625238 0.625238 0.625238 Ba\n0.625238 0.124287 0.625238 Ba\n0.625238 0.625238 0.124287 Ba\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 W\n",
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}
]
}