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{
"id": "jvasp-29908",
"created_at": "2022-09-04T14:36:49.299623Z",
"updated_at": "2022-09-04T14:36:49.299646Z",
"structure_string": "Zr1 P2 H2 O6\n1.0\n5.461459 -0.000009 -0.000029\n-2.730737 4.729764 0.000084\n-0.000018 0.000066 5.390100\nZr P H O\n1 2 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666669 0.333347 0.695685 P\n0.333330 0.666652 0.304314 P\n0.666664 0.333353 0.435592 H\n0.333336 0.666647 0.564407 H\n0.359966 0.141533 0.779696 O\n0.781572 0.640053 0.779682 O\n0.858479 0.218448 0.779678 O\n0.640033 0.858467 0.220303 O\n0.218427 0.359947 0.220317 O\n0.141521 0.781552 0.220321 O\n",
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{
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"structure_string": "Li2 Ga2 Pd2 F12\n1.0\n2.556874 -4.428636 0.000000\n2.556874 4.428636 -0.000000\n-0.000000 -0.000000 9.235972\nLi Ga Pd F\n2 2 2 12\ndirect\n0.666666 0.333332 0.750000 Li\n0.333332 0.666666 0.250000 Li\n0.333332 0.666666 0.750000 Ga\n0.666666 0.333332 0.250000 Ga\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.011721 0.360987 0.864618 F\n0.360987 0.011721 0.364618 F\n0.349264 0.988277 0.864618 F\n0.349265 0.360987 0.635382 F\n0.639011 0.988277 0.635382 F\n0.650734 0.011721 0.135382 F\n0.360987 0.349265 0.135382 F\n0.988277 0.349264 0.364618 F\n0.988277 0.639011 0.135382 F\n0.011721 0.650734 0.635382 F\n0.639011 0.650733 0.864618 F\n0.650733 0.639011 0.364618 F\n",
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"formula_full": "Li2 Ga2 Pd2 F12",
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{
"id": "jvasp-52314",
"created_at": "2022-09-04T14:36:49.163159Z",
"updated_at": "2022-09-04T14:36:49.163194Z",
"structure_string": "Li2 Cu2 C2 O6\n1.0\n3.550881 0.020596 -0.381706\n-0.623539 -4.456754 0.310720\n0.861091 0.669024 -8.556231\nLi Cu C O\n2 2 2 6\ndirect\n0.839821 0.189104 0.634423 Li\n0.160139 0.810833 0.365465 Li\n-0.000020 0.499967 0.999938 Cu\n0.499972 -0.000022 0.999938 Cu\n0.214962 0.769630 0.716177 C\n0.784999 0.230306 0.283700 C\n0.058281 0.524655 0.779788 O\n0.149362 0.812505 0.583583 O\n0.439023 0.977855 0.790185 O\n0.941683 0.475278 0.220085 O\n0.850585 0.187433 0.416299 O\n0.560939 0.022071 0.209694 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "C-Cu-Li-O",
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"density_atomic": 0.09005111525099475,
"volume": 133.2576500196919,
"volume_molar": 6.687469381378345,
"formula_full": "Li2 Cu2 C2 O6",
"formula_reduced": "LiCuCO3",
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"spacegroup": 2
},
{
"id": "jvasp-42686",
"created_at": "2022-09-04T14:36:49.421057Z",
"updated_at": "2022-09-04T14:36:49.421091Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n4.951684 -0.000000 -0.012173\n-2.475842 4.297406 0.006086\n-1.613461 0.000000 9.492158\nLi Fe O F\n8 4 8 4\ndirect\n0.165742 0.821862 0.498511 Li\n0.006780 0.493092 0.998166 Li\n0.089732 0.179462 0.250000 Li\n0.656122 0.821862 0.001490 Li\n0.486312 0.493092 0.501834 Li\n0.336502 0.190653 0.004067 Li\n0.742677 0.485354 0.250000 Li\n0.854150 0.190653 0.495934 Li\n0.583775 0.167547 0.750000 Fe\n0.917829 0.835657 0.750001 Fe\n0.250994 0.501986 0.750000 Fe\n0.387825 0.775650 0.250001 Fe\n0.286480 0.835544 0.858295 O\n0.129630 0.508156 0.375414 O\n0.214982 0.167843 0.641053 O\n0.549064 0.835544 0.641707 O\n0.378526 0.508156 0.124587 O\n0.621569 0.501707 0.858594 O\n0.880139 0.501707 0.641408 O\n0.952860 0.167843 0.858947 O\n0.802699 0.842078 0.378988 F\n0.039380 0.842078 0.121013 F\n0.464221 0.166244 0.376374 F\n0.702022 0.166244 0.123626 F\n",
"nsites": 24,
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"elements": [
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"volume": 201.90299013022243,
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"formula_full": "Li8 Fe4 O8 F4",
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{
"id": "jvasp-107402",
"created_at": "2022-09-04T14:36:50.491377Z",
"updated_at": "2022-09-04T14:36:50.491396Z",
"structure_string": "K2 Bi1 Au1 Br6\n1.0\n6.888433 -0.000000 3.977038\n2.296144 6.494477 3.977038\n-0.000000 -0.000000 7.954077\nK Bi Au Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Bi\n0.499999 0.500000 0.500001 Au\n0.745808 0.254191 0.254192 Br\n0.254191 0.254191 0.745809 Br\n0.254190 0.745809 0.745810 Br\n0.254190 0.745809 0.254191 Br\n0.745808 0.254191 0.745810 Br\n0.745808 0.745809 0.254192 Br\n",
"nsites": 10,
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"Br"
],
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"density": 4.4965234150696896,
"density_atomic": 0.02810254082507772,
"volume": 355.83971080210483,
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"formula_full": "K2 Bi1 Au1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-102605",
"created_at": "2022-09-04T14:36:44.713495Z",
"updated_at": "2022-09-04T14:36:44.713525Z",
"structure_string": "Na1 Sr2 I1 O6\n1.0\n4.992383 0.000000 2.882354\n1.664128 4.706864 2.882354\n0.000000 0.000000 5.764708\nNa Sr I O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.750000 Sr\n0.000000 0.000000 0.000000 I\n0.768043 0.231957 0.231957 O\n0.231957 0.768042 0.768043 O\n0.231957 0.768042 0.231956 O\n0.768043 0.231957 0.768043 O\n0.231957 0.231957 0.768043 O\n0.768043 0.768042 0.231956 O\n",
"nsites": 10,
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],
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"density": 5.162369396600889,
"density_atomic": 0.073821546742222,
"volume": 135.46180541189517,
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"formula_full": "Na1 Sr2 I1 O6",
"formula_reduced": "NaSr2IO6",
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},
{
"id": "jvasp-97853",
"created_at": "2022-09-04T14:35:44.544770Z",
"updated_at": "2022-09-04T14:35:44.544796Z",
"structure_string": "Sn3 P1 O4 F3\n1.0\n5.988612 -0.257544 -4.009949\n-4.409692 5.357723 -2.853123\n-0.728106 -0.927368 7.033942\nSn P O F\n3 1 4 3\ndirect\n0.550512 0.718704 0.658545 Sn\n0.658381 0.541883 0.067466 Sn\n0.535609 0.140343 0.192194 Sn\n0.340616 0.788531 0.182964 P\n-0.104854 0.537086 -0.224280 O\n0.426516 0.623760 0.142976 O\n0.490301 -0.046219 0.541387 O\n0.289619 0.117369 0.812782 O\n0.042408 0.599424 0.526332 F\n0.841010 0.102082 0.223649 F\n0.130879 0.078037 0.076985 F\n",
"nsites": 11,
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"elements": [
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"formula_full": "Sn3 P1 O4 F3",
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{
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"created_at": "2022-09-04T14:36:44.728857Z",
"updated_at": "2022-09-04T14:36:44.728871Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.144319 0.068919 1.199124\n0.255448 5.856466 0.356202\n0.198852 0.075296 7.628614\nMg H C O\n2 4 6 8\ndirect\n-0.008317 0.827526 0.441237 Mg\n-0.015584 0.797724 0.013001 Mg\n0.195552 0.298055 0.427522 H\n0.237109 0.269913 0.710067 H\n0.585713 0.393610 0.416651 H\n0.230082 0.314985 0.936906 H\n0.389907 0.309338 0.795158 C\n0.444080 0.317789 0.338621 C\n0.654293 0.119869 0.776802 C\n0.509046 0.546987 0.724818 C\n0.443242 0.496068 0.185311 C\n0.616088 0.086621 0.297284 C\n0.174507 0.620706 0.208665 O\n0.695013 0.529591 0.053570 O\n0.785038 0.564259 0.603348 O\n0.466185 0.907200 0.370931 O\n0.684878 0.021226 0.924829 O\n0.921800 0.063131 0.211402 O\n0.829199 0.071806 0.616062 O\n0.314453 0.717429 0.781979 O\n",
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],
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{
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"created_at": "2022-09-04T14:36:44.677172Z",
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"structure_string": "Rb2 Tl1 Au1 F6\n1.0\n5.597308 -0.000000 3.231607\n1.865769 5.277192 3.231607\n-0.000000 -0.000000 6.463214\nRb Tl Au F\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Au\n0.747919 0.252081 0.252081 F\n0.252081 0.252081 0.747918 F\n0.252082 0.747918 0.747919 F\n0.252082 0.747918 0.252082 F\n0.747919 0.252081 0.747919 F\n0.747919 0.747918 0.252082 F\n",
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{
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"created_at": "2022-09-04T14:36:44.615563Z",
"updated_at": "2022-09-04T14:36:44.615578Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n2.749206 0.047864 -0.778614\n-0.338926 4.847865 -0.902255\n-0.077529 0.045839 4.979046\nLi Mn Co O\n2 1 1 4\ndirect\n0.252470 0.757449 0.505096 Li\n0.747529 0.242549 0.494904 Li\n0.500000 0.499999 -0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.611614 0.865192 0.222963 O\n0.112652 0.370873 0.225001 O\n0.887347 0.629126 0.774999 O\n0.388385 0.134806 0.777037 O\n",
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"volume": 66.2769047570964,
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{
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"created_at": "2022-09-04T14:36:44.996751Z",
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"structure_string": "Rb2 Ag1 Au1 Br6\n1.0\n6.596221 -0.000000 3.808330\n2.198740 6.218977 3.808330\n-0.000000 -0.000000 7.616660\nRb Ag Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.751524 0.248476 0.248476 Br\n0.248476 0.248476 0.751524 Br\n0.248476 0.751524 0.751524 Br\n0.248476 0.751524 0.248476 Br\n0.751524 0.248476 0.751524 Br\n0.751523 0.751524 0.248476 Br\n",
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],
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"volume": 312.4486971127566,
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{
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"created_at": "2022-09-04T14:36:44.732306Z",
"updated_at": "2022-09-04T14:36:44.732325Z",
"structure_string": "La1 Mn2 Cd1 O6\n1.0\n4.699746 0.000335 2.681263\n1.557393 4.434202 2.681263\n0.000473 0.000335 5.410803\nLa Mn Cd O\n1 2 1 6\ndirect\n0.499999 0.500001 0.499999 La\n0.249515 0.249516 0.249515 Mn\n0.750484 0.750486 0.750483 Mn\n0.000000 0.000000 0.000000 Cd\n0.579083 0.420917 -0.000001 O\n-0.000001 0.579083 0.420917 O\n0.420916 0.000001 0.579082 O\n0.500000 0.942038 0.057961 O\n0.057961 0.500001 0.942037 O\n0.942038 0.057964 0.499999 O\n",
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],
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"density_atomic": 0.08869350571534594,
"volume": 112.7478265668529,
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"formula_full": "La1 Mn2 Cd1 O6",
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"energy_above_hull": 2.522830023275862,
"spacegroup": 155
}
]
}