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{
"id": "jvasp-90453",
"created_at": "2022-09-04T14:36:20.076330Z",
"updated_at": "2022-09-04T14:36:20.076351Z",
"structure_string": "Mg6 Nb1 C1\n1.0\n6.130634 0.964036 0.000000\n-2.230438 5.791302 0.000000\n0.000000 0.000000 4.418279\nMg Nb C\n6 1 1\ndirect\n0.209427 0.902032 0.250000 Mg\n0.597967 0.290573 0.250000 Mg\n0.701216 0.798783 0.250000 Mg\n0.424252 0.614651 0.750000 Mg\n0.885349 0.075749 0.750000 Mg\n0.913612 0.586388 0.750000 Mg\n0.128367 0.371633 0.250000 Nb\n0.139808 0.360192 0.750000 C\n",
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{
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"created_at": "2022-09-04T14:36:16.496524Z",
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"structure_string": "Mg6 Nb1 C1\n1.0\n6.130231 0.964679 0.000000\n-2.229680 5.791274 0.000000\n0.000000 0.000000 4.418436\nMg Nb C\n6 1 1\ndirect\n0.209415 0.902049 0.250000 Mg\n0.597950 0.290585 0.250000 Mg\n0.701185 0.798814 0.250000 Mg\n0.424255 0.614605 0.750001 Mg\n0.885395 0.075745 0.750001 Mg\n0.913606 0.586394 0.750001 Mg\n0.128364 0.371635 0.250000 Nb\n0.139831 0.360169 0.750001 C\n",
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{
"id": "jvasp-101883",
"created_at": "2022-09-04T14:36:49.387826Z",
"updated_at": "2022-09-04T14:36:49.387850Z",
"structure_string": "Sn1 H8 C5 O6\n1.0\n4.790779 -0.034172 -0.264289\n0.679278 5.451084 -0.726560\n0.016354 0.276469 7.142534\nSn H C O\n1 8 5 6\ndirect\n0.968867 0.600476 0.644604 Sn\n0.387413 0.159310 0.363610 H\n0.330194 0.910915 0.204722 H\n0.691310 -0.005415 0.997035 H\n0.841062 0.189007 0.175464 H\n0.432607 0.495209 0.171525 H\n0.231085 0.300873 0.023321 H\n0.293410 0.910992 0.702696 H\n0.989539 0.155594 0.598191 H\n0.497548 0.016735 0.267659 C\n0.642892 0.128515 0.117357 C\n0.543004 0.445948 0.884131 C\n0.683752 0.855457 0.390498 C\n0.443933 0.349852 0.055394 C\n0.586829 0.814377 0.550525 O\n0.104268 0.915076 0.752194 O\n0.938467 0.280590 0.506748 O\n0.396347 0.440530 0.730636 O\n0.787627 0.523507 0.895727 O\n0.928533 0.753935 0.351831 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Sn1 H8 C5 O6",
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{
"id": "jvasp-91953",
"created_at": "2022-09-04T14:35:53.194800Z",
"updated_at": "2022-09-04T14:35:53.194825Z",
"structure_string": "Mg6 Fe1 Si1\n1.0\n6.038016 -0.023396 0.000000\n-3.039269 5.264169 0.000000\n0.000000 0.000000 4.804767\nMg Fe Si\n6 1 1\ndirect\n0.667533 0.332225 0.250000 Mg\n0.667533 0.835306 0.250000 Mg\n0.325427 0.170002 0.750001 Mg\n0.325427 0.655424 0.750001 Mg\n0.847891 0.173945 0.750001 Mg\n0.839611 0.669805 0.750001 Mg\n0.165132 0.332565 0.250000 Fe\n0.161450 0.830725 0.250000 Si\n",
"nsites": 8,
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"elements": [
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"density": 2.5038061487232577,
"density_atomic": 0.052500836544404045,
"volume": 152.37852435425057,
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"formula_full": "Mg6 Fe1 Si1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "jvasp-40367",
"created_at": "2022-09-04T14:37:44.955610Z",
"updated_at": "2022-09-04T14:37:44.955639Z",
"structure_string": "K4 P2 Pd1 S8\n1.0\n6.338644 0.003006 -0.000162\n0.645506 6.834620 -0.048477\n1.199241 0.185735 8.897435\nK P Pd S\n4 2 1 8\ndirect\n0.294953 0.336582 0.141494 K\n0.751726 0.213116 0.469489 K\n0.248274 0.786885 0.530512 K\n0.705046 0.663419 0.858506 K\n0.825699 0.727062 0.263269 P\n0.174300 0.272940 0.736732 P\n0.000000 0.000000 0.000000 Pd\n0.669367 0.957845 0.149607 S\n0.780004 0.466315 0.178688 S\n0.137310 0.806694 0.193226 S\n0.754802 0.736854 0.490739 S\n0.245197 0.263147 0.509262 S\n0.862689 0.193307 0.806774 S\n0.219996 0.533686 0.821312 S\n0.330632 0.042157 0.850394 S\n",
"nsites": 15,
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"S"
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"volume": 385.4976051802049,
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"formula_full": "K4 P2 Pd1 S8",
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"formula_anonymous": "AB2C4D8",
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{
"id": "jvasp-117444",
"created_at": "2022-09-04T14:38:26.609917Z",
"updated_at": "2022-09-04T14:38:26.609949Z",
"structure_string": "Li3 Mn1 F7\n1.0\n5.068513 -0.029491 2.388897\n1.502989 4.840632 2.388897\n-0.040282 -0.029491 5.603127\nLi Mn F\n3 1 7\ndirect\n0.621292 0.100465 0.621293 Li\n0.100465 0.621292 0.621293 Li\n0.621292 0.621292 0.100466 Li\n0.002634 0.002634 0.002634 Mn\n0.783764 0.211137 0.783765 F\n0.211137 0.783764 0.783765 F\n0.783764 0.783764 0.211137 F\n0.743928 0.743928 0.743929 F\n0.232309 0.790235 0.232310 F\n0.232309 0.232309 0.790235 F\n0.790234 0.232309 0.232310 F\n",
"nsites": 11,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.50388413933231,
"density_atomic": 0.07945689843777916,
"volume": 138.43983614102234,
"volume_molar": 7.579128909387015,
"formula_full": "Li3 Mn1 F7",
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"formula_anonymous": "AB3C7",
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"spacegroup": 160
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{
"id": "jvasp-94366",
"created_at": "2022-09-04T14:36:14.968185Z",
"updated_at": "2022-09-04T14:36:14.968194Z",
"structure_string": "Sr4 Mg2\n1.0\n4.140224 -0.000000 -0.000000\n-2.070111 3.585538 -0.000000\n-0.000000 -0.000000 17.827854\nSr Mg\n4 2\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.804718 Sr\n0.666667 0.333333 0.500000 Sr\n0.666667 0.333333 0.195282 Sr\n0.333333 0.666667 0.652701 Mg\n0.333333 0.666667 0.347299 Mg\n",
"nsites": 6,
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"elements": [
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"volume": 264.6532532467178,
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"formula_full": "Sr4 Mg2",
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"spacegroup": 187
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{
"id": "jvasp-40665",
"created_at": "2022-09-04T14:38:03.390695Z",
"updated_at": "2022-09-04T14:38:03.390725Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.317198 -0.000000 0.000000\n-0.000000 8.594108 0.000000\n0.000000 0.000000 9.104154\nLi Mn P O\n4 4 4 16\ndirect\n0.250000 0.126338 0.898128 Li\n0.750000 0.626338 0.601871 Li\n0.250000 0.373662 0.398128 Li\n0.750000 0.873662 0.101871 Li\n0.250000 0.374324 0.101664 Mn\n0.750000 0.874324 0.398336 Mn\n0.250000 0.125676 0.601664 Mn\n0.750000 0.625676 0.898335 Mn\n0.250000 0.029146 0.244567 P\n0.750000 0.529146 0.255433 P\n0.250000 0.470854 0.744567 P\n0.750000 0.970854 0.755432 P\n0.988275 0.426193 0.255736 O\n0.750000 0.633964 0.115715 O\n0.250000 0.133963 0.384285 O\n0.011726 0.926193 0.244264 O\n0.488274 0.926193 0.244264 O\n0.750000 0.633421 0.394116 O\n0.250000 0.366579 0.605884 O\n0.488274 0.573808 0.744263 O\n0.988275 0.073808 0.755736 O\n0.750000 0.866037 0.615715 O\n0.250000 0.366037 0.884285 O\n0.011726 0.573808 0.744263 O\n0.511726 0.426193 0.255736 O\n0.750000 0.866579 0.894115 O\n0.511726 0.073808 0.755736 O\n0.250000 0.133421 0.105884 O\n",
"nsites": 28,
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"density_atomic": 0.06730305781601706,
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-29795",
"created_at": "2022-09-04T14:37:12.079464Z",
"updated_at": "2022-09-04T14:37:12.079485Z",
"structure_string": "Al2 H6 O6\n1.0\n4.480857 -0.251292 2.333066\n2.013517 4.207476 2.324936\n0.786087 0.055769 5.782015\nAl H O\n2 6 6\ndirect\n0.667710 0.668325 0.992005 Al\n0.339808 0.321333 0.005586 Al\n0.816650 0.173579 0.567227 H\n0.190806 0.816084 0.430353 H\n0.213989 0.369364 0.610882 H\n0.793549 0.620277 0.386713 H\n0.297800 0.876016 0.743873 H\n0.709814 0.113645 0.253618 H\n0.746665 0.068217 0.778865 O\n0.260835 0.921444 0.218711 O\n0.116545 0.451860 0.772218 O\n0.890983 0.537811 0.225362 O\n0.493142 0.693298 0.763479 O\n0.514416 0.296339 0.234089 O\n",
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"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
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"spacegroup": 2
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{
"id": "jvasp-114565",
"created_at": "2022-09-04T14:38:41.973863Z",
"updated_at": "2022-09-04T14:38:41.973889Z",
"structure_string": "Ba1 Cl2\n1.0\n5.484322 0.000000 -0.000000\n-2.742161 4.749562 0.000000\n-0.000000 -0.000000 5.299151\nBa Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333332 0.666666 0.000000 Cl\n0.666666 0.333333 0.000000 Cl\n",
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{
"id": "jvasp-102920",
"created_at": "2022-09-04T14:37:03.111096Z",
"updated_at": "2022-09-04T14:37:03.111116Z",
"structure_string": "Br2 Cl3\n1.0\n5.646838 -0.393385 -0.516580\n-0.528836 5.635767 -0.516580\n-0.384052 -0.393385 5.657397\nBr Cl\n2 3\ndirect\n0.781587 0.781586 0.781587 Br\n0.218413 0.218413 0.218413 Br\n0.000000 -0.000000 0.500000 Cl\n0.500000 -0.000000 -0.000000 Cl\n-0.000000 0.500000 0.000000 Cl\n",
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"spacegroup": 166
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{
"id": "jvasp-10150",
"created_at": "2022-09-04T14:37:15.147017Z",
"updated_at": "2022-09-04T14:37:15.147028Z",
"structure_string": "K2 S2 O8\n1.0\n5.068557 0.076910 -0.124033\n-0.095819 5.478476 -0.124438\n-1.882941 -1.917234 6.539809\nK S O\n2 2 8\ndirect\n0.369712 0.192616 0.272162 K\n0.630288 0.807385 0.727839 K\n0.095842 0.284220 0.747408 S\n0.904158 0.715782 0.252592 S\n0.218502 0.096277 0.847616 O\n0.781499 0.903725 0.152385 O\n0.810639 0.208730 0.618870 O\n0.189362 0.791271 0.381130 O\n0.914442 0.456420 0.058596 O\n0.085559 0.543582 0.941405 O\n0.731346 0.596099 0.337234 O\n0.268655 0.403902 0.662767 O\n",
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}
]
}