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{
"id": "jvasp-99499",
"created_at": "2022-09-04T14:36:33.846460Z",
"updated_at": "2022-09-04T14:36:33.846493Z",
"structure_string": "Zn3 Fe1 S4\n1.0\n3.779541 0.000891 12.151989\n1.846896 3.297561 12.151989\n0.001520 0.000891 12.726184\nZn Fe S\n3 1 4\ndirect\n-0.000244 -0.000244 -0.000244 Zn\n0.750183 0.750182 0.750182 Zn\n0.500598 0.500597 0.500597 Zn\n0.249652 0.249651 0.249651 Fe\n0.062325 0.062325 0.062325 S\n0.812698 0.812696 0.812697 S\n0.563248 0.563247 0.563247 S\n0.311546 0.311545 0.311545 S\n",
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"formula_full": "Zn3 Fe1 S4",
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{
"id": "jvasp-43175",
"created_at": "2022-09-04T14:36:18.445155Z",
"updated_at": "2022-09-04T14:36:18.445185Z",
"structure_string": "Li4 Fe3 O8\n1.0\n5.559865 -0.000884 -0.003264\n-2.779242 4.815310 0.003318\n-2.777750 -1.605612 5.034034\nLi Fe O\n4 3 8\ndirect\n0.994958 0.998101 0.993063 Li\n0.286851 0.644026 0.930915 Li\n0.999613 0.500396 0.500021 Li\n0.717980 0.359668 0.077613 Li\n0.495696 0.004640 0.500347 Fe\n0.008116 0.004657 0.500336 Fe\n0.495677 0.492224 0.500342 Fe\n0.536532 0.768883 0.305391 O\n0.030576 0.254431 0.284985 O\n0.507608 0.254428 0.285008 O\n0.030592 0.777407 0.285000 O\n0.474643 0.237876 0.712549 O\n0.962079 0.742821 0.704927 O\n0.484487 0.742805 0.704943 O\n0.962099 0.220413 0.704934 O\n",
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"formula_full": "Li4 Fe3 O8",
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"spacegroup": 160
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{
"id": "jvasp-115548",
"created_at": "2022-09-04T14:38:46.944984Z",
"updated_at": "2022-09-04T14:38:46.945011Z",
"structure_string": "Ba1 In1 Br1\n1.0\n3.877847 -0.000000 0.000000\n-0.000000 3.877847 -0.000000\n0.000000 -0.000000 9.201877\nBa In Br\n1 1 1\ndirect\n0.000000 0.000000 0.404505 Ba\n0.000000 0.000000 0.031710 In\n0.000000 0.000000 0.732902 Br\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ba-Br-In",
"density": 3.984680552479257,
"density_atomic": 0.021680210311391328,
"volume": 138.3750414276989,
"volume_molar": 27.77713257161447,
"formula_full": "Ba1 In1 Br1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-44147",
"created_at": "2022-09-04T14:38:06.003090Z",
"updated_at": "2022-09-04T14:38:06.003115Z",
"structure_string": "Mn6 O1 F11\n1.0\n4.837698 0.048711 -0.000000\n0.048711 4.837698 0.000000\n0.000000 -0.000000 9.876547\nMn O F\n6 1 11\ndirect\n0.010249 0.989752 0.011461 Mn\n0.010249 0.989752 0.321872 Mn\n0.002253 0.997747 0.666667 Mn\n0.506293 0.493707 0.835520 Mn\n0.472871 0.527129 0.166667 Mn\n0.506293 0.493707 0.497813 Mn\n0.190142 0.809859 0.166667 O\n0.778916 0.221085 0.166667 F\n0.704684 0.685425 0.666667 F\n0.691264 0.703201 0.332341 F\n0.691264 0.703201 0.000993 F\n0.199465 0.800535 0.833904 F\n0.296799 0.308736 0.332341 F\n0.296799 0.308736 0.000993 F\n0.814209 0.185791 0.490824 F\n0.199465 0.800535 0.499429 F\n0.314576 0.295316 0.666667 F\n0.814209 0.185791 0.842509 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.984724202137996,
"density_atomic": 0.07788142638051508,
"volume": 231.12057439799747,
"volume_molar": 7.7324479530932955,
"formula_full": "Mn6 O1 F11",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy_above_hull": 1.699408336431992,
"spacegroup": 38
},
{
"id": "jvasp-29780",
"created_at": "2022-09-04T14:38:05.660127Z",
"updated_at": "2022-09-04T14:38:05.660149Z",
"structure_string": "Cd1 In1 Ga1 S4\n1.0\n4.028362 -0.000000 0.000000\n-2.014181 3.488663 -0.000000\n0.000000 0.000000 12.608231\nCd In Ga S\n1 1 1 4\ndirect\n0.000000 0.000000 0.543468 Cd\n0.333333 0.666666 0.830229 In\n0.333333 0.666666 0.261077 Ga\n0.000000 0.000000 0.343172 S\n0.666667 0.333333 0.905393 S\n0.333333 0.666666 0.626809 S\n0.333333 0.666666 0.094852 S\n",
"nsites": 7,
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"elements": [
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"Ga",
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"chemical_system": "Cd-Ga-In-S",
"density": 3.984858852920524,
"density_atomic": 0.03950539178226099,
"volume": 177.19100315676891,
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"formula_full": "Cd1 In1 Ga1 S4",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-70990",
"created_at": "2022-09-04T14:36:16.549318Z",
"updated_at": "2022-09-04T14:36:16.549348Z",
"structure_string": "Be1 Ni1 P2\n1.0\n2.813862 0.000000 -0.000000\n0.000000 2.813862 -0.000000\n0.000000 -0.000000 6.823549\nBe Ni P\n1 1 2\ndirect\n0.000000 0.000000 0.538278 Be\n0.500000 0.500000 0.711937 Ni\n0.000000 0.000000 0.901514 P\n0.500000 0.500000 0.348272 P\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.07403619449401087,
"volume": 54.02762834229112,
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"formula_full": "Be1 Ni1 P2",
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"spacegroup": 99
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{
"id": "jvasp-98508",
"created_at": "2022-09-04T14:36:01.352156Z",
"updated_at": "2022-09-04T14:36:01.352192Z",
"structure_string": "Cu10 Si4 S14\n1.0\n6.345419 0.000000 0.000000\n-3.172709 8.175629 -0.321464\n0.000000 0.018318 9.611769\nCu Si S\n10 4 14\ndirect\n0.543466 0.758256 0.299826 Cu\n0.632207 0.607697 0.934669 Cu\n0.975490 0.607697 0.434669 Cu\n0.684139 0.039059 0.002424 Cu\n0.057751 0.464848 0.079914 Cu\n0.407098 0.464848 0.579914 Cu\n0.772000 0.898424 0.663986 Cu\n0.354920 0.039059 0.502424 Cu\n0.921984 0.187320 0.375315 Cu\n0.265337 0.187320 0.875315 Cu\n0.214790 0.758256 0.799826 Si\n0.809174 0.328704 0.726992 Si\n0.519530 0.328703 0.226992 Si\n0.126424 0.898424 0.163986 Si\n0.623585 0.544368 0.386057 S\n0.920784 0.544368 0.886057 S\n0.886703 0.112396 0.820536 S\n0.225694 0.112396 0.320536 S\n0.742896 0.823568 0.089893 S\n0.328037 0.967330 0.962140 S\n0.639293 0.967330 0.462140 S\n0.165579 0.670466 0.248218 S\n0.504887 0.670466 0.748218 S\n0.796210 0.230912 0.160918 S\n0.029936 0.407054 0.529615 S\n0.377118 0.407054 0.029615 S\n0.080672 0.823568 0.589894 S\n0.434702 0.230912 0.660918 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.984936411674361,
"density_atomic": 0.0561488264489094,
"volume": 498.6747145192356,
"volume_molar": 10.725319015313042,
"formula_full": "Cu10 Si4 S14",
"formula_reduced": "Cu5Si2S7",
"formula_anonymous": "A2B5C7",
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"spacegroup": 1
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{
"id": "jvasp-8621",
"created_at": "2022-09-04T14:37:04.348692Z",
"updated_at": "2022-09-04T14:37:04.348708Z",
"structure_string": "Cr1 H1 O2\n1.0\n2.862219 -0.000191 3.890785\n1.276819 2.561646 3.890785\n-0.000309 -0.000191 4.830166\nCr H O\n1 1 2\ndirect\n0.002329 0.002329 0.002329 Cr\n0.513904 0.513906 0.513905 H\n0.405357 0.405358 0.405357 O\n0.591810 0.591812 0.591811 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.985032292146585,
"density_atomic": 0.11292999342019878,
"volume": 35.42017385156914,
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"formula_full": "Cr1 H1 O2",
"formula_reduced": "CrHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-12924",
"created_at": "2022-09-04T14:36:50.023347Z",
"updated_at": "2022-09-04T14:36:50.023363Z",
"structure_string": "Ba2 Br4 O12\n1.0\n6.984105 -0.045559 -1.977576\n-3.658589 5.949329 -1.977576\n0.028733 0.051010 7.882149\nBa Br O\n2 4 12\ndirect\n0.999064 0.999065 -0.000001 Ba\n0.749064 0.249065 0.499999 Ba\n0.616433 0.228191 0.955457 Br\n0.272733 0.660976 0.044542 Br\n0.978190 0.866434 0.455456 Br\n0.410976 0.522733 0.544542 Br\n0.214020 0.452318 0.112780 O\n0.339537 0.101239 0.887219 O\n0.326828 0.877393 0.239493 O\n0.637897 0.087334 0.760506 O\n0.627392 0.576828 0.739493 O\n0.884988 0.959962 0.614069 O\n0.345892 0.270920 0.385930 O\n0.851239 0.589537 0.387219 O\n0.020919 0.595893 0.885930 O\n0.709962 0.134989 0.114069 O\n0.837334 0.887898 0.260505 O\n0.202317 0.464020 0.612780 O\n",
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"elements": [
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],
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"density": 3.9852933305325378,
"density_atomic": 0.054943455733083214,
"volume": 327.6095352910542,
"volume_molar": 10.9606151991162,
"formula_full": "Ba2 Br4 O12",
"formula_reduced": "Ba(BrO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 43
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{
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"created_at": "2022-09-04T14:38:28.973145Z",
"updated_at": "2022-09-04T14:38:28.973171Z",
"structure_string": "Ce2 Cl6\n1.0\n3.716495 -6.437159 0.000000\n3.716495 6.437159 0.000000\n-0.000000 -0.000000 4.292391\nCe Cl\n2 6\ndirect\n0.333334 0.666668 0.750000 Ce\n0.666668 0.333334 0.250000 Ce\n0.299589 0.914323 0.250000 Cl\n0.700412 0.085678 0.750000 Cl\n0.914323 0.614735 0.750000 Cl\n0.085678 0.385266 0.250000 Cl\n0.385266 0.299589 0.750000 Cl\n0.614735 0.700412 0.250000 Cl\n",
"nsites": 8,
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],
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"spacegroup": 176
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{
"id": "jvasp-44382",
"created_at": "2022-09-04T14:38:19.111412Z",
"updated_at": "2022-09-04T14:38:19.111437Z",
"structure_string": "Mg8 Fe4 O16\n1.0\n0.000000 4.953597 0.070483\n5.854539 0.000000 0.000000\n0.000000 -5.074028 -9.751781\nMg Fe O\n8 4 16\ndirect\n0.705800 0.122777 0.959683 Mg\n0.294200 0.622777 0.540317 Mg\n0.994743 0.626959 0.257206 Mg\n0.005258 0.126959 0.242795 Mg\n0.994742 0.873042 0.757206 Mg\n0.005258 0.373042 0.742794 Mg\n0.705800 0.377223 0.459683 Mg\n0.294201 0.877223 0.040317 Mg\n0.251531 0.375456 0.015236 Fe\n0.748470 0.875456 0.484764 Fe\n0.251531 0.124544 0.515236 Fe\n0.748469 0.624544 0.984764 Fe\n0.174421 0.605585 0.114951 O\n0.741576 0.634097 0.610910 O\n0.825579 0.105585 0.385049 O\n0.258424 0.134097 0.889090 O\n0.692232 0.386210 0.103705 O\n0.810390 0.653993 0.387027 O\n0.189611 0.346008 0.612974 O\n0.189611 0.153993 0.112974 O\n0.741576 0.865903 0.110910 O\n0.174421 0.894415 0.614951 O\n0.258424 0.365903 0.389091 O\n0.825579 0.394415 0.885049 O\n0.810389 0.846008 0.887027 O\n0.307769 0.886210 0.396295 O\n0.307769 0.613790 0.896295 O\n0.692232 0.113790 0.603705 O\n",
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"formula_full": "Mg8 Fe4 O16",
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},
{
"id": "jvasp-69842",
"created_at": "2022-09-04T14:35:52.524100Z",
"updated_at": "2022-09-04T14:35:52.524120Z",
"structure_string": "Mg1 Be2 Te1\n1.0\n3.618589 -0.000000 0.000000\n0.000000 3.618589 0.000000\n0.000000 -0.000000 5.406441\nMg Be Te\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.000000 0.291373 Be\n-0.000000 0.000000 0.708626 Be\n0.500000 0.500000 0.000000 Te\n",
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],
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"density": 3.985910512704726,
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"volume": 70.79294594925969,
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"formula_full": "Mg1 Be2 Te1",
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}
]
}