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{
"id": "jvasp-103962",
"created_at": "2022-09-04T14:36:58.532589Z",
"updated_at": "2022-09-04T14:36:58.532614Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.551417 -0.113597 0.036432\n-0.367248 4.239989 -0.567799\n0.196468 -0.242186 8.086301\nCd H C O\n1 4 4 4\ndirect\n0.378527 0.679618 0.284364 Cd\n0.525681 0.992377 0.648300 H\n-0.030442 0.920271 0.697601 H\n0.608322 0.539768 0.838596 H\n0.072007 0.881216 0.920018 H\n0.978662 0.222186 0.522089 C\n0.807724 0.116979 0.681593 C\n0.796646 0.356682 0.837609 C\n0.909737 0.307230 0.988991 C\n0.908033 0.027981 0.383299 O\n0.200363 0.476963 0.526597 O\n0.100378 0.059307 0.013897 O\n0.866721 0.500633 0.132697 O\n",
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{
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"updated_at": "2022-09-04T14:36:46.461231Z",
"structure_string": "Te1 H6 O6\n1.0\n4.971981 -0.327414 0.936109\n-0.338707 4.975711 0.343912\n-1.417997 -2.036956 4.674368\nTe H O\n1 6 6\ndirect\n0.990178 0.990187 0.994252 Te\n0.403441 0.166511 -0.171882 H\n0.817344 0.756721 0.518531 H\n0.764008 0.428216 0.073462 H\n0.576918 0.813806 0.160359 H\n0.162955 0.223603 0.469981 H\n0.216357 0.552168 0.914978 H\n0.207826 0.175231 0.780655 O\n0.807751 0.697892 0.682656 O\n0.716527 0.225168 -0.040520 O\n0.772536 0.805135 0.207858 O\n0.172596 0.282447 0.305870 O\n0.263840 0.755202 0.028991 O\n",
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"volume": 126.01478858678136,
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"formula_full": "Te1 H6 O6",
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{
"id": "jvasp-57945",
"created_at": "2022-09-04T14:36:46.479438Z",
"updated_at": "2022-09-04T14:36:46.479462Z",
"structure_string": "Mn4 Zn1 O8\n1.0\n2.930801 0.005218 0.001267\n1.446308 6.928087 -0.039887\n1.450887 0.681080 7.044280\nMn Zn O\n4 1 8\ndirect\n0.634214 0.174081 0.557853 Mn\n0.143401 0.501326 0.209017 Mn\n0.837500 0.486909 0.839830 Mn\n0.347012 0.803639 0.500520 Mn\n0.356263 0.113913 0.175117 Zn\n0.849018 0.675199 0.625801 O\n0.454967 0.341725 0.749284 O\n0.531042 0.641095 0.293552 O\n0.137354 0.305052 0.420191 O\n0.159550 0.019353 0.662054 O\n0.801398 0.315691 0.086554 O\n0.832274 0.980130 0.353397 O\n0.213497 0.617997 0.957477 O\n",
"nsites": 13,
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"volume": 143.04767584279563,
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"formula_full": "Mn4 Zn1 O8",
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"spacegroup": 8
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{
"id": "jvasp-11512",
"created_at": "2022-09-04T14:36:32.468670Z",
"updated_at": "2022-09-04T14:36:32.468704Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746147 0.001931 -1.478803\n-0.859985 5.111207 -2.753408\n-0.001396 -0.000614 6.254321\nCa Mn O\n2 3 8\ndirect\n0.666569 0.724993 0.449984 Ca\n0.333429 0.275009 0.550016 Ca\n0.499999 0.999999 -0.000000 Mn\n0.999999 0.740774 0.000000 Mn\n0.999999 0.259226 0.000000 Mn\n0.041443 0.396617 0.793234 O\n0.958556 0.603383 0.206766 O\n0.097642 0.903056 0.806110 O\n0.902357 0.096945 0.193890 O\n0.391857 0.323343 0.201276 O\n0.391856 0.877934 0.201276 O\n0.608144 0.122066 0.798724 O\n0.608143 0.676658 0.798724 O\n",
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"density": 4.082238737842901,
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"volume": 151.71173197536055,
"volume_molar": 7.027918499223185,
"formula_full": "Ca2 Mn3 O8",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-43570",
"created_at": "2022-09-04T14:36:11.336610Z",
"updated_at": "2022-09-04T14:36:11.336628Z",
"structure_string": "Li2 Fe3 F8\n1.0\n5.814753 0.000000 -0.000000\n-2.907377 1.678574 5.138376\n2.907377 -5.035725 0.000000\nLi Fe F\n2 3 8\ndirect\n0.141698 0.425093 0.141698 Li\n0.858302 0.574908 0.858302 Li\n0.000000 -0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.090521 0.759945 0.090523 F\n0.090522 0.759945 0.578900 F\n0.578899 0.759945 0.090523 F\n0.586962 0.760887 0.586963 F\n0.413038 0.239114 0.413038 F\n0.421100 0.240056 0.909477 F\n0.909478 0.240056 0.421100 F\n0.909478 0.240056 0.909477 F\n",
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"elements": [
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"density": 3.679603641474093,
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"volume": 150.4593416905438,
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"formula_full": "Li2 Fe3 F8",
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{
"id": "jvasp-57488",
"created_at": "2022-09-04T14:36:32.592893Z",
"updated_at": "2022-09-04T14:36:32.592919Z",
"structure_string": "K2 Li4 U1 O6\n1.0\n3.022057 -5.234355 0.000000\n3.022057 5.234355 -0.000000\n0.000000 -0.000000 5.580856\nK Li U O\n2 4 1 6\ndirect\n0.333333 0.666668 0.544906 K\n0.666668 0.333333 0.455095 K\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500001 0.500001 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 U\n0.669287 0.834643 0.208289 O\n0.330714 0.165358 0.791712 O\n0.834643 0.669287 0.791712 O\n0.165358 0.834643 0.208289 O\n0.834643 0.165358 0.791712 O\n0.165358 0.330714 0.208289 O\n",
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"elements": [
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"Li",
"U",
"O"
],
"chemical_system": "K-Li-O-U",
"density": 4.138007075136943,
"density_atomic": 0.07362862916508156,
"volume": 176.56175522231862,
"volume_molar": 8.179074944472829,
"formula_full": "K2 Li4 U1 O6",
"formula_reduced": "K2Li4UO6",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 1.837151769230769,
"spacegroup": 164
},
{
"id": "jvasp-48660",
"created_at": "2022-09-04T14:36:11.075869Z",
"updated_at": "2022-09-04T14:36:11.075904Z",
"structure_string": "Li1 Y3 W1 O8\n1.0\n6.225830 0.575493 0.000056\n3.172039 5.387908 0.000079\n-0.000140 -0.000060 6.125958\nLi Y W O\n1 3 1 8\ndirect\n0.499998 0.500003 0.000002 Li\n0.000034 0.499963 0.743404 Y\n0.500035 0.999967 0.256592 Y\n0.500022 0.499978 0.500005 Y\n-0.000009 0.000011 0.000004 W\n0.176319 0.176407 0.000075 O\n0.304577 0.304253 0.500120 O\n0.216974 0.724333 0.786568 O\n0.275663 0.783026 0.213440 O\n0.724269 0.216957 0.213419 O\n0.783044 0.275734 0.786590 O\n0.695747 0.695423 0.499879 O\n0.823593 0.823680 0.999925 O\n",
"nsites": 13,
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"elements": [
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"Y",
"W",
"O"
],
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"density": 5.003590833396857,
"density_atomic": 0.06690426124778799,
"volume": 194.30750385020968,
"volume_molar": 9.001131837770805,
"formula_full": "Li1 Y3 W1 O8",
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"formula_anonymous": "ABC3D8",
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"spacegroup": 21
},
{
"id": "jvasp-9314",
"created_at": "2022-09-04T14:36:32.532588Z",
"updated_at": "2022-09-04T14:36:32.532617Z",
"structure_string": "Ba1 Sb4 O8\n1.0\n3.124490 -5.411777 0.000000\n3.124490 5.411777 0.000000\n-0.000000 0.000000 7.110093\nBa Sb O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.278474 Sb\n0.666667 0.333333 0.278474 Sb\n0.333333 0.666667 0.721526 Sb\n0.666667 0.333333 0.721526 Sb\n0.660971 0.660971 0.268240 O\n-0.000000 0.339029 0.268240 O\n0.339029 -0.000000 0.268240 O\n0.339029 0.339029 0.731760 O\n0.660971 -0.000000 0.731760 O\n-0.000000 0.660971 0.731760 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"volume": 240.44973823036068,
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"formula_full": "Ba1 Sb4 O8",
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{
"id": "jvasp-86060",
"created_at": "2022-09-04T14:36:17.827550Z",
"updated_at": "2022-09-04T14:36:17.827578Z",
"structure_string": "Ta1 Be12\n1.0\n3.887684 0.000000 1.596367\n1.943842 5.171448 0.798184\n-0.020509 -0.000000 5.582031\nTa Be\n1 12\ndirect\n0.000000 0.000000 0.000000 Ta\n-0.000001 0.648050 0.351950 Be\n-0.000000 0.500000 -0.000000 Be\n0.648049 0.351950 0.351950 Be\n0.499999 0.216831 0.783169 Be\n-0.000000 0.351950 0.648049 Be\n0.499999 -0.000000 0.500000 Be\n0.351949 0.648050 0.648050 Be\n0.283169 0.216831 0.216831 Be\n0.499999 0.783169 0.216831 Be\n-0.000000 0.000000 0.500000 Be\n0.716830 0.783169 0.783169 Be\n0.499999 0.500000 0.000000 Be\n",
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"volume": 112.39579831482185,
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},
{
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"created_at": "2022-09-04T14:36:32.917156Z",
"updated_at": "2022-09-04T14:36:32.917170Z",
"structure_string": "Zn1 Fe4 S8\n1.0\n5.727460 -0.094263 4.219156\n2.080288 5.337143 4.219156\n-0.140376 -0.094263 7.112340\nZn Fe S\n1 4 8\ndirect\n0.500000 0.500001 0.500000 Zn\n0.500001 0.999999 0.500002 Fe\n0.999999 0.500001 0.500002 Fe\n0.500000 0.500000 0.000001 Fe\n0.000000 0.000000 0.000000 Fe\n0.758132 0.267286 0.758133 S\n0.241866 0.241868 0.732715 S\n0.241867 0.732715 0.241867 S\n0.732713 0.241868 0.241868 S\n0.261165 0.261167 0.261166 S\n0.738834 0.738835 0.738835 S\n0.267286 0.758134 0.758133 S\n0.758133 0.758134 0.267287 S\n",
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"density_atomic": 0.05817231357201756,
"volume": 223.47400682123373,
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"formula_full": "Zn1 Fe4 S8",
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{
"id": "jvasp-117307",
"created_at": "2022-09-04T14:38:26.115167Z",
"updated_at": "2022-09-04T14:38:26.115193Z",
"structure_string": "Tc1 Cl6 O6\n1.0\n5.234097 -0.500147 2.758365\n-0.188394 6.035822 1.207440\n-0.309646 0.214372 8.446478\nTc Cl O\n1 6 6\ndirect\n0.001983 0.953655 0.003931 Tc\n0.320357 0.943880 0.728613 Cl\n0.681194 0.953710 0.281598 Cl\n0.936843 0.304704 0.880127 Cl\n0.714507 0.788872 0.935440 Cl\n0.291102 0.116199 0.072006 Cl\n0.073836 0.604510 0.127997 Cl\n0.267806 0.345247 0.427105 O\n0.485522 0.417555 0.312170 O\n0.543738 0.500680 0.645120 O\n0.697944 0.366697 0.603697 O\n-0.037083 0.920757 0.510134 O\n0.086254 0.761529 0.491064 O\n",
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"volume": 269.92201319889745,
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"formula_full": "Tc1 Cl6 O6",
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"formula_anonymous": "AB6C6",
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"spacegroup": 1
},
{
"id": "jvasp-52093",
"created_at": "2022-09-04T14:38:10.336742Z",
"updated_at": "2022-09-04T14:38:10.336760Z",
"structure_string": "Tb6 Br7\n1.0\n3.693938 -0.000000 0.676528\n1.164653 9.735233 4.063801\n-0.042924 0.193167 10.657349\nTb Br\n6 7\ndirect\n0.128087 0.299780 0.444047 Tb\n0.871914 0.700220 0.555953 Tb\n0.319408 0.002073 0.359114 Tb\n0.680594 -0.002073 0.640887 Tb\n0.774363 0.300463 0.150812 Tb\n0.225638 0.699537 0.849188 Tb\n0.500000 0.500000 0.500000 Br\n0.048244 0.169793 0.733720 Br\n0.951757 0.830207 0.266280 Br\n0.163297 0.515325 0.158082 Br\n0.836704 0.484675 0.841918 Br\n0.397660 0.152450 0.052228 Br\n0.602340 0.847550 0.947772 Br\n",
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],
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"density": 6.59736574311006,
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"volume": 380.7878184948773,
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"formula_full": "Tb6 Br7",
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"formula_anonymous": "A6B7",
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"spacegroup": 12
}
]
}