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{
"id": "jvasp-85998",
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"updated_at": "2022-09-04T14:36:04.227780Z",
"structure_string": "Au2 C2 Cl2 O2\n1.0\n3.777337 -0.000000 -0.936399\n-0.000000 5.363890 -0.000000\n0.053040 0.000000 8.300848\nAu C Cl O\n2 2 2 2\ndirect\n0.762193 0.250000 0.524384 Au\n0.237808 0.750000 0.475616 Au\n0.880665 0.250000 0.761328 C\n0.119336 0.750000 0.238672 C\n0.378786 0.750000 0.757572 Cl\n0.621215 0.250000 0.242428 Cl\n0.951441 0.250000 0.902882 O\n0.048560 0.750000 0.097118 O\n",
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{
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"structure_string": "La2 Zn2 As2 O2\n1.0\n4.112696 0.000000 0.000000\n0.000000 4.112555 0.000000\n0.000000 0.000000 9.088299\nLa Zn As O\n2 2 2 2\ndirect\n0.250000 0.250000 0.133888 La\n0.750001 0.750001 0.866112 La\n0.250000 0.750001 0.500000 Zn\n0.750001 0.250000 0.500000 Zn\n0.750001 0.750001 0.326445 As\n0.250000 0.250000 0.673555 As\n0.250000 0.750001 -0.000001 O\n0.750001 0.250000 0.000001 O\n",
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{
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"created_at": "2022-09-04T14:36:05.466509Z",
"updated_at": "2022-09-04T14:36:05.466538Z",
"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.551054 4.551054 3.314955\n4.551054 -4.551054 3.314955\n4.551054 4.551054 -3.314955\nSr Cu B O\n2 4 4 12\ndirect\n0.749999 0.749999 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.614050 0.885948 0.500000 Cu\n0.385949 0.114051 0.500000 Cu\n0.885948 0.385949 0.271897 Cu\n0.114051 0.614050 0.728102 Cu\n0.703973 0.203973 0.907946 B\n0.203973 0.296026 0.500000 B\n0.296026 0.796026 0.092053 B\n0.796026 0.703973 0.500000 B\n0.598030 0.098031 0.696061 O\n0.401969 0.901968 0.303938 O\n0.901968 0.598030 0.500000 O\n0.672006 0.353214 0.025221 O\n0.327993 0.646785 0.974779 O\n0.353214 0.327993 0.681207 O\n0.646785 0.672006 0.318792 O\n0.827992 0.853214 0.681207 O\n0.172007 0.146785 0.318792 O\n0.146785 0.827992 0.974779 O\n0.853214 0.172007 0.025221 O\n0.098031 0.401969 0.500000 O\n",
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"density_atomic": 0.08010526749190795,
"volume": 274.6386185180942,
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"formula_full": "Sr2 Cu4 B4 O12",
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{
"id": "jvasp-85647",
"created_at": "2022-09-04T14:35:59.703030Z",
"updated_at": "2022-09-04T14:35:59.703059Z",
"structure_string": "La1 H3 C3 O6\n1.0\n5.390933 3.112457 1.382353\n-5.390933 3.112457 1.382353\n0.000000 -6.224914 1.382353\nLa H C O\n1 3 3 6\ndirect\n0.004174 0.004174 0.004174 La\n0.865487 0.381268 0.381267 H\n0.381268 0.381268 0.865486 H\n0.381268 0.865487 0.381267 H\n0.156436 0.615769 0.615768 C\n0.615769 0.615769 0.156435 C\n0.615769 0.156436 0.615768 C\n0.289420 0.885710 0.885709 O\n0.885710 0.885710 0.289419 O\n0.885710 0.289420 0.885709 O\n0.336763 0.593108 0.593107 O\n0.593108 0.593108 0.336762 O\n0.593108 0.336763 0.593107 O\n",
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"density": 3.268851919847522,
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"volume": 139.167397009412,
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"formula_full": "La1 H3 C3 O6",
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"spacegroup": 160
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{
"id": "jvasp-94843",
"created_at": "2022-09-04T14:36:04.861152Z",
"updated_at": "2022-09-04T14:36:04.861189Z",
"structure_string": "In1 Rh3 Pb1 S2\n1.0\n2.859246 1.650786 4.657230\n-2.859246 1.650786 4.657230\n-0.000000 -3.301572 4.657230\nIn Rh Pb S\n1 3 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 -0.000001 Rh\n0.500001 -0.000000 0.499999 Rh\n-0.000000 0.500001 0.499999 Rh\n0.500000 0.500000 0.499999 Pb\n0.782907 0.782907 0.782905 S\n0.217094 0.217094 0.217094 S\n",
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"density_atomic": 0.05307338700030195,
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"formula_full": "In1 Rh3 Pb1 S2",
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"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-48323",
"created_at": "2022-09-04T14:35:58.472154Z",
"updated_at": "2022-09-04T14:35:58.472178Z",
"structure_string": "Li10 Mn2 O6 F2\n1.0\n-1.850615 -4.577430 -4.255016\n-1.850615 4.577430 -4.255016\n3.757380 0.000000 -2.859945\nLi Mn O F\n10 2 6 2\ndirect\n0.961501 0.545720 0.243199 Li\n0.456979 0.052953 0.753343 Li\n0.197048 0.793021 0.496659 Li\n0.793021 0.197048 0.496659 Li\n0.769498 0.769498 0.727542 Li\n0.052953 0.456979 0.753343 Li\n0.545720 0.961501 0.243199 Li\n0.288499 0.704280 0.006804 Li\n0.704280 0.288499 0.006804 Li\n0.480502 0.480502 0.522461 Li\n0.256461 0.256461 0.248740 Mn\n-0.006461 -0.006461 0.001261 Mn\n0.981133 0.268867 0.125002 O\n0.268867 0.981133 0.125002 O\n0.223536 0.518411 0.373995 O\n0.518411 0.223536 0.373995 O\n0.731589 0.026464 0.876007 O\n0.026464 0.731589 0.876007 O\n0.772998 0.477002 0.625002 F\n0.477002 0.772998 0.625002 F\n",
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"density": 2.670237728436593,
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"volume": 194.81880017242574,
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"formula_full": "Li10 Mn2 O6 F2",
"formula_reduced": "Li5MnO3F",
"formula_anonymous": "ABC3D5",
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"spacegroup": 12
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{
"id": "jvasp-3186",
"created_at": "2022-09-04T14:35:49.498881Z",
"updated_at": "2022-09-04T14:35:49.498895Z",
"structure_string": "Y2 Zn2 P2 O2\n1.0\n3.830503 0.002264 9.670580\n1.847345 3.355603 9.670580\n0.003828 0.002264 10.401579\nY Zn P O\n2 2 2 2\ndirect\n0.620416 0.620414 0.620418 Y\n0.379584 0.379582 0.379585 Y\n0.803513 0.803510 0.803516 Zn\n0.196487 0.196486 0.196488 Zn\n0.111402 0.111402 0.111403 P\n0.888598 0.888595 0.888601 P\n0.694609 0.694606 0.694611 O\n0.305391 0.305390 0.305392 O\n",
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"density": 5.007921168674112,
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"volume": 133.4871681507495,
"volume_molar": 10.048481453220031,
"formula_full": "Y2 Zn2 P2 O2",
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"spacegroup": 166
},
{
"id": "jvasp-91630",
"created_at": "2022-09-04T14:35:59.663499Z",
"updated_at": "2022-09-04T14:35:59.663525Z",
"structure_string": "Sr2 Zn2 Sb2 F2\n1.0\n4.325945 -0.000000 -0.000000\n-0.000000 4.325945 -0.000000\n-0.000000 -0.000000 9.432895\nSr Zn Sb F\n2 2 2 2\ndirect\n0.750001 0.750001 0.861035 Sr\n0.250000 0.250000 0.138965 Sr\n0.250000 0.750001 0.500000 Zn\n0.750001 0.250000 0.500000 Zn\n0.750001 0.750001 0.318697 Sb\n0.250000 0.250000 0.681302 Sb\n0.250000 0.750001 0.000000 F\n0.750001 0.250000 0.000000 F\n",
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"volume": 176.52531180013983,
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{
"id": "jvasp-61048",
"created_at": "2022-09-04T14:36:04.222390Z",
"updated_at": "2022-09-04T14:36:04.222418Z",
"structure_string": "Co6 B2 P2 O14\n1.0\n6.258078 4.895828 0.008390\n-6.258078 4.895828 0.008390\n0.000000 2.446033 4.242852\nCo B P O\n6 2 2 14\ndirect\n0.348890 0.855469 0.796729 Co\n0.855469 0.348890 0.796729 Co\n0.304226 0.514182 0.488567 Co\n0.514182 0.304226 0.488567 Co\n0.772642 0.070653 0.431162 Co\n0.070653 0.772642 0.431162 Co\n0.056450 0.484061 0.129590 B\n0.484061 0.056450 0.129590 B\n0.054202 0.054202 0.771253 P\n0.600098 0.600098 0.793474 P\n0.106608 0.905469 0.981373 O\n0.236224 0.236224 0.546967 O\n0.445064 0.445064 0.777749 O\n0.561077 0.561077 0.143017 O\n0.796921 0.592731 0.626845 O\n0.592731 0.796921 0.626845 O\n0.190431 0.605641 0.179100 O\n0.605641 0.190431 0.179100 O\n0.903494 0.335694 0.382206 O\n0.335694 0.903494 0.382206 O\n0.518946 0.075828 0.823582 O\n0.075828 0.518946 0.823582 O\n0.969902 0.969902 0.575122 O\n0.905469 0.106608 0.981373 O\n",
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{
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"created_at": "2022-09-04T14:35:48.782070Z",
"updated_at": "2022-09-04T14:35:48.782090Z",
"structure_string": "Lu2 Ni2 B2 C2\n1.0\n3.502178 -0.000000 -0.000000\n0.000000 3.502178 -0.000000\n0.000000 0.000000 7.527501\nLu Ni B C\n2 2 2 2\ndirect\n0.500000 0.000000 0.838886 Lu\n0.000000 0.500000 0.161113 Lu\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.652430 B\n0.500000 0.000000 0.347570 B\n0.500000 0.000000 0.150699 C\n0.000000 0.500000 0.849301 C\n",
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{
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"created_at": "2022-09-04T14:35:53.389634Z",
"updated_at": "2022-09-04T14:35:53.389649Z",
"structure_string": "Cr1 Fe1 Bi2 O6\n1.0\n4.740694 -0.013017 2.674547\n1.555588 4.478173 2.674644\n-0.018582 -0.013224 5.443148\nCr Fe Bi O\n1 1 2 6\ndirect\n0.228519 0.228520 0.228519 Cr\n0.726441 0.726440 0.726441 Fe\n0.495614 0.495616 0.495617 Bi\n-0.003742 -0.003739 -0.003741 Bi\n0.409666 0.545431 0.951361 O\n0.951366 0.409664 0.545433 O\n0.904163 0.455941 0.040601 O\n0.040599 0.904164 0.455944 O\n0.545434 0.951363 0.409662 O\n0.455940 0.040598 0.904166 O\n",
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"volume": 116.00219684705327,
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"formula_full": "Cr1 Fe1 Bi2 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 146
},
{
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"created_at": "2022-09-04T14:35:53.391288Z",
"updated_at": "2022-09-04T14:35:53.391325Z",
"structure_string": "Ca2 Zr2 Ge2 O10\n1.0\n6.932075 -0.058722 -2.859198\n-0.098251 4.649850 3.545618\n0.101980 -4.581451 3.211276\nCa Zr Ge O\n2 2 2 10\ndirect\n0.795128 0.817423 0.153168 Ca\n0.204873 0.182578 0.846832 Ca\n0.500000 0.500001 0.500000 Zr\n0.000000 0.500001 0.500000 Zr\n0.251219 0.825889 0.185271 Ge\n0.748782 0.174113 0.814730 Ge\n0.249809 0.430004 0.602598 O\n0.750192 0.569997 0.397403 O\n0.052749 0.743839 0.899362 O\n0.947251 0.256163 0.100638 O\n0.396712 0.127173 0.212409 O\n0.603290 0.872829 0.787592 O\n0.620425 0.389299 0.810881 O\n0.379576 0.610703 0.189120 O\n0.870138 0.160661 0.567252 O\n0.129863 0.839340 0.432749 O\n",
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"formula_full": "Ca2 Zr2 Ge2 O10",
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}
]
}