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{
"id": "jvasp-91820",
"created_at": "2022-09-04T14:35:53.030950Z",
"updated_at": "2022-09-04T14:35:53.030975Z",
"structure_string": "Ba2 Cu2 Se2 O2\n1.0\n4.303904 -0.000000 -0.000000\n0.000000 4.303904 -0.000000\n0.000000 -0.000000 9.500432\nBa Cu Se O\n2 2 2 2\ndirect\n0.749999 0.749999 0.643552 Ba\n0.250000 0.250000 0.356447 Ba\n0.250000 0.749999 0.000000 Cu\n0.749999 0.250000 0.000000 Cu\n0.250000 0.250000 0.864937 Se\n0.749999 0.749999 0.135063 Se\n0.250000 0.749999 0.500000 O\n0.749999 0.250000 0.500000 O\n",
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{
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"structure_string": "H2 Pb2 Cl2 O2\n1.0\n4.856904 2.008592 -2.487160\n-4.856904 2.008592 2.487160\n0.016399 0.000000 7.266492\nH Pb Cl O\n2 2 2 2\ndirect\n0.883825 0.116174 0.388459 H\n0.116174 0.883825 0.611541 H\n0.827958 0.172041 0.761773 Pb\n0.172041 0.827958 0.238226 Pb\n0.568259 0.431740 0.814621 Cl\n0.431740 0.568259 0.185379 Cl\n0.801975 0.198024 0.411692 O\n0.198024 0.801975 0.588308 O\n",
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{
"id": "jvasp-113030",
"created_at": "2022-09-04T14:38:43.631069Z",
"updated_at": "2022-09-04T14:38:43.631102Z",
"structure_string": "Cu4 Te4 Se4 I4\n1.0\n4.795132 0.000000 0.000000\n-0.000000 7.714241 3.677584\n0.000000 0.119312 12.845589\nCu Te Se I\n4 4 4 4\ndirect\n0.878796 0.795497 0.253810 Cu\n0.121203 0.204502 0.746190 Cu\n0.378796 0.204502 0.246190 Cu\n0.621203 0.795497 0.753810 Cu\n0.503756 0.713081 0.144658 Te\n0.496244 0.286918 0.855342 Te\n0.003756 0.286918 0.355342 Te\n0.996243 0.713081 0.644658 Te\n0.726645 0.426432 0.152432 Se\n0.273355 0.573567 0.847568 Se\n0.226645 0.573568 0.347568 Se\n0.773355 0.426432 0.652432 Se\n0.639947 0.904846 0.393862 I\n0.360052 0.095154 0.606138 I\n0.139948 0.095154 0.106138 I\n0.860052 0.904846 0.893862 I\n",
"nsites": 16,
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"density": 5.574302685216085,
"density_atomic": 0.033822015243898274,
"volume": 473.064655805408,
"volume_molar": 17.80538716150699,
"formula_full": "Cu4 Te4 Se4 I4",
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"formula_anonymous": "ABCD",
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"spacegroup": 14
},
{
"id": "jvasp-101090",
"created_at": "2022-09-04T14:36:45.753031Z",
"updated_at": "2022-09-04T14:36:45.753041Z",
"structure_string": "Ti2 Nb2 Al2 C2\n1.0\n3.102280 0.000000 0.000000\n-1.551140 2.686654 0.000000\n-0.000000 -0.000000 13.830923\nTi Nb Al C\n2 2 2 2\ndirect\n0.666666 0.333333 0.917477 Ti\n0.333333 0.666666 0.082523 Ti\n0.333333 0.666666 0.408632 Nb\n0.666666 0.333333 0.591368 Nb\n0.333333 0.666666 0.754869 Al\n0.666666 0.333333 0.245131 Al\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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"chemical_system": "Al-C-Nb-Ti",
"density": 5.178951341169659,
"density_atomic": 0.06939786199248782,
"volume": 115.27732656758192,
"volume_molar": 8.677703587830825,
"formula_full": "Ti2 Nb2 Al2 C2",
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{
"id": "jvasp-110587",
"created_at": "2022-09-04T14:38:38.147157Z",
"updated_at": "2022-09-04T14:38:38.147166Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n5.330151 -0.011364 2.519372\n-1.207346 5.191624 2.519372\n-0.009021 -0.011335 6.773984\nGa Ag Se S\n2 2 2 2\ndirect\n0.249145 0.492921 0.501402 Ga\n0.492921 0.249146 0.001402 Ga\n0.735316 0.032876 0.498131 Ag\n0.032875 0.735315 -0.001868 Ag\n0.870663 0.605528 0.742395 Se\n0.605528 0.870663 0.242396 Se\n0.362605 0.160944 0.758070 S\n0.160944 0.362605 0.258071 S\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ag-Ga-S-Se",
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"volume": 187.6626331377128,
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"formula_full": "Ga2 Ag2 Se2 S2",
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{
"id": "jvasp-100545",
"created_at": "2022-09-04T14:36:46.206558Z",
"updated_at": "2022-09-04T14:36:46.206577Z",
"structure_string": "Sn1 Te1 Pb1 Se1\n1.0\n4.479903 0.000000 -0.000000\n0.000000 4.479903 0.000000\n0.000000 -0.000000 6.305529\nSn Te Pb Se\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Se\n",
"nsites": 4,
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"formula_full": "Sn1 Te1 Pb1 Se1",
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},
{
"id": "jvasp-25020",
"created_at": "2022-09-04T14:37:50.913912Z",
"updated_at": "2022-09-04T14:37:50.913928Z",
"structure_string": "I8 Cl8 O8 F8\n1.0\n0.000000 7.517596 0.058837\n7.042502 0.000000 0.000000\n0.000000 -1.070086 -12.730549\nI Cl O F\n8 8 8 8\ndirect\n0.309561 0.397783 0.414282 I\n0.643915 0.457845 0.218162 I\n0.356085 0.542155 0.781838 I\n0.143914 0.042155 0.218162 I\n0.190438 0.897783 0.585718 I\n0.856086 0.957845 0.781838 I\n0.690439 0.602217 0.585718 I\n0.809562 0.102217 0.414282 I\n0.715755 0.874902 0.936022 Cl\n0.539182 0.761188 0.155010 Cl\n0.460818 0.238812 0.844990 Cl\n0.039182 0.738812 0.155010 Cl\n0.784246 0.374902 0.063978 Cl\n0.284245 0.125097 0.063978 Cl\n0.960818 0.261188 0.844990 Cl\n0.215754 0.625097 0.936022 Cl\n0.770598 0.649015 0.722430 O\n0.270598 0.850985 0.722430 O\n0.039757 0.025655 0.395251 O\n0.460242 0.525654 0.604749 O\n0.229402 0.350985 0.277570 O\n0.539758 0.474345 0.395251 O\n0.960243 0.974345 0.604749 O\n0.729402 0.149015 0.277569 O\n0.417317 0.132681 0.424200 F\n0.582683 0.867319 0.575800 F\n0.082683 0.632680 0.575800 F\n0.741372 0.833034 0.392074 F\n0.258628 0.166966 0.607926 F\n0.917317 0.367319 0.424200 F\n0.758628 0.333034 0.607926 F\n0.241372 0.666966 0.392074 F\n",
"nsites": 32,
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"density_atomic": 0.04750974386272852,
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"formula_full": "I8 Cl8 O8 F8",
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},
{
"id": "jvasp-101216",
"created_at": "2022-09-04T14:36:45.338702Z",
"updated_at": "2022-09-04T14:36:45.338719Z",
"structure_string": "Cd1 In1 As1 Se1\n1.0\n4.188443 0.005838 6.338534\n1.909387 3.727913 6.338534\n0.009534 0.005838 7.597367\nCd In As Se\n1 1 1 1\ndirect\n0.002572 0.002572 0.002572 Cd\n0.498294 0.498295 0.498294 In\n0.125792 0.125792 0.125792 As\n0.623341 0.623342 0.623342 Se\n",
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{
"id": "jvasp-90630",
"created_at": "2022-09-04T14:37:51.290166Z",
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"structure_string": "Ca2 Ni2 Ge2 H2\n1.0\n3.984147 -0.000000 -0.000000\n0.000000 3.984147 0.000000\n-0.000000 -0.000000 7.748305\nCa Ni Ge H\n2 2 2 2\ndirect\n0.750001 0.750001 0.848997 Ca\n0.250000 0.250000 0.151003 Ca\n0.750001 0.250000 0.500000 Ni\n0.250000 0.750001 0.500000 Ni\n0.750001 0.750001 0.338279 Ge\n0.250000 0.250000 0.661721 Ge\n0.750001 0.250000 0.000000 H\n0.250000 0.750001 0.000000 H\n",
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{
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"created_at": "2022-09-04T14:36:45.279083Z",
"updated_at": "2022-09-04T14:36:45.279101Z",
"structure_string": "Hf1 Ta1 C1 N1\n1.0\n3.057540 -0.000228 4.632408\n1.390771 2.722922 4.632408\n-0.000373 -0.000228 5.550473\nHf Ta C N\n1 1 1 1\ndirect\n0.747459 0.747456 0.747458 Hf\n0.253307 0.253306 0.253307 Ta\n0.997840 0.997837 0.997840 C\n0.501398 0.501396 0.501398 N\n",
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{
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"structure_string": "Ce2 Fe2 As2 O2\n1.0\n3.956439 0.000601 0.006491\n-0.000224 3.956518 0.005381\n-0.013476 -0.010667 8.060780\nCe Fe As O\n2 2 2 2\ndirect\n0.246317 0.748838 0.844766 Ce\n0.746319 0.248823 0.152989 Ce\n0.246355 0.248801 0.498871 Fe\n0.746360 0.748808 0.498876 Fe\n0.246353 0.748811 0.347513 As\n0.746354 0.248803 0.650235 As\n0.246315 0.248832 0.998875 O\n0.746316 0.748831 0.998879 O\n",
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{
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