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{
"id": "jvasp-56315",
"created_at": "2022-09-04T14:37:10.272915Z",
"updated_at": "2022-09-04T14:37:10.272936Z",
"structure_string": "Ba1 Ag2 Ge1 Se4\n1.0\n6.113701 -0.016672 -2.480647\n-3.558004 5.392099 -1.340561\n0.041951 0.016672 6.597665\nBa Ag Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.817272 0.317272 Ag\n0.500000 0.182729 0.682729 Ag\n0.000000 0.500000 0.500000 Ge\n0.003567 0.858758 0.473180 Se\n0.996433 0.469613 0.855192 Se\n0.614421 0.141242 0.144809 Se\n0.385579 0.530387 0.526821 Se\n",
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{
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"structure_string": "Li2 Ti1 Cu1 O4\n1.0\n5.360750 0.031891 -0.000000\n2.374803 4.806139 -0.000000\n-3.867777 -2.419015 2.815552\nLi Ti Cu O\n2 1 1 4\ndirect\n0.249999 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.749999 0.250000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n0.530804 0.030805 0.500000 O\n0.256156 0.256156 0.000000 O\n0.969195 0.469196 0.500000 O\n0.743843 0.743844 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:16.012368Z",
"updated_at": "2022-09-04T14:37:16.012386Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973777 -0.075285 -0.191299\n-0.907342 4.236377 -0.083682\n-0.186372 0.042976 12.961316\nH Pb C O\n12 1 8 4\ndirect\n0.498668 0.236453 0.542486 H\n0.062634 0.143524 0.574849 H\n0.033088 0.161987 0.160957 H\n0.604612 0.093873 0.198632 H\n0.408442 0.717720 0.450868 H\n0.260902 0.194501 0.351189 H\n0.178744 0.684750 0.259778 H\n0.752395 0.617107 0.298290 H\n0.950532 0.667888 0.074594 H\n0.514580 0.575240 0.107022 H\n-0.020076 0.649448 0.488509 H\n0.834514 0.126741 0.389674 H\n0.006533 0.905760 0.824752 Pb\n0.385573 0.542420 0.657712 C\n0.279737 0.340263 0.559847 C\n0.183287 0.529374 0.467629 C\n0.057710 0.316138 0.371419 C\n0.955519 0.495403 0.278048 C\n0.829810 0.282148 0.181851 C\n0.733365 0.471265 0.089633 C\n0.627204 0.269076 0.991786 C\n0.234098 0.452420 0.741150 O\n0.615710 0.798404 0.655784 O\n0.778331 0.359028 0.908287 O\n0.397079 0.013107 -0.006219 O\n",
"nsites": 25,
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{
"id": "jvasp-26279",
"created_at": "2022-09-04T14:37:06.538537Z",
"updated_at": "2022-09-04T14:37:06.538565Z",
"structure_string": "Li4 Fe4 As4 O16\n1.0\n4.915716 0.000000 0.000000\n-0.000000 6.058331 0.000000\n0.000000 0.000000 10.562130\nLi Fe As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.013686 0.750000 0.276473 Fe\n0.513686 0.250000 0.223527 Fe\n0.986315 0.250000 0.723527 Fe\n0.486315 0.750000 0.776473 Fe\n0.938460 0.750000 0.592553 As\n0.438460 0.250000 0.907447 As\n0.061541 0.250000 0.407447 As\n0.561541 0.750000 0.092553 As\n0.780389 0.971680 0.669281 O\n0.280389 0.028320 0.830719 O\n0.780389 0.528320 0.669281 O\n0.280389 0.471680 0.830719 O\n0.219612 0.028320 0.330719 O\n0.719612 0.971680 0.169281 O\n0.710302 0.750000 0.943340 O\n0.712425 0.250000 0.406685 O\n0.289699 0.250000 0.056660 O\n0.789699 0.750000 0.443340 O\n0.287574 0.750000 0.593315 O\n0.787576 0.250000 0.906685 O\n0.719612 0.528320 0.169281 O\n0.212426 0.750000 0.093315 O\n0.210301 0.250000 0.556660 O\n0.219612 0.471680 0.330719 O\n",
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"formula_full": "Li4 Fe4 As4 O16",
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},
{
"id": "jvasp-45531",
"created_at": "2022-09-04T14:37:10.291189Z",
"updated_at": "2022-09-04T14:37:10.291203Z",
"structure_string": "Ca2 Ho2 Mn4 O12\n1.0\n5.271271 0.000000 0.000000\n0.000000 5.471409 0.000000\n0.000000 0.000000 7.500296\nCa Ho Mn O\n2 2 4 12\ndirect\n0.488504 0.697012 0.000000 Ca\n0.988503 0.302988 0.500000 Ca\n0.016563 0.184823 0.000000 Ho\n0.516563 0.815178 0.500000 Ho\n0.000635 0.745583 0.749878 Mn\n0.000635 0.745583 0.250123 Mn\n0.500635 0.254417 0.249878 Mn\n0.500635 0.254417 0.750123 Mn\n0.791747 0.039638 0.705311 O\n0.696292 0.551795 0.701140 O\n0.696292 0.551795 0.298861 O\n0.598810 0.272484 0.000000 O\n0.418784 0.223390 0.500000 O\n0.196292 0.448205 0.798861 O\n0.291747 0.960363 0.794690 O\n0.196292 0.448205 0.201140 O\n0.791747 0.039638 0.294690 O\n0.098810 0.727517 0.500000 O\n0.291747 0.960363 0.205310 O\n0.918784 0.776610 0.000000 O\n",
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],
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"density": 6.308150169960264,
"density_atomic": 0.09245641886231355,
"volume": 216.3181339500514,
"volume_molar": 6.513491257938722,
"formula_full": "Ca2 Ho2 Mn4 O12",
"formula_reduced": "CaHoMn2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 31
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{
"id": "jvasp-49192",
"created_at": "2022-09-04T14:37:05.886322Z",
"updated_at": "2022-09-04T14:37:05.886351Z",
"structure_string": "Pr4 Be4 Ge2 O14\n1.0\n7.668790 0.000000 0.000000\n-0.000000 7.668790 -0.000000\n0.000000 0.000000 4.946259\nPr Be Ge O\n4 4 2 14\ndirect\n0.659535 0.840465 0.503911 Pr\n0.159535 0.659535 0.496090 Pr\n0.840465 0.340465 0.496090 Pr\n0.340465 0.159535 0.503911 Pr\n0.366627 0.866627 0.040246 Be\n0.866627 0.633373 0.959755 Be\n0.633373 0.133373 0.040246 Be\n0.133373 0.366627 0.959755 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.858161 0.641839 0.280866 O\n0.358161 0.858161 0.719134 O\n0.641839 0.141839 0.719134 O\n0.141839 0.358161 0.280866 O\n0.500000 0.000000 0.168796 O\n0.000000 0.500000 0.831204 O\n0.174125 0.922645 0.204038 O\n0.325875 0.422645 0.795962 O\n0.422645 0.674125 0.204038 O\n0.577355 0.325875 0.204038 O\n0.077355 0.174125 0.795962 O\n0.922645 0.825875 0.795962 O\n0.674125 0.577355 0.795962 O\n0.825875 0.077355 0.204038 O\n",
"nsites": 24,
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"volume": 290.89117383511524,
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"formula_full": "Pr4 Be4 Ge2 O14",
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{
"id": "jvasp-104502",
"created_at": "2022-09-04T14:37:06.272291Z",
"updated_at": "2022-09-04T14:37:06.272328Z",
"structure_string": "K2 Na1 Ce1 Cl6\n1.0\n6.588984 -0.000000 3.804151\n2.196328 6.212153 3.804151\n-0.000000 -0.000000 7.608303\nK Na Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.747227 0.252772 0.252773 Cl\n0.252773 0.252772 0.747227 Cl\n0.252773 0.747227 0.747227 Cl\n0.252773 0.747227 0.252772 Cl\n0.747227 0.252772 0.747227 Cl\n0.747227 0.747227 0.252772 Cl\n",
"nsites": 10,
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{
"id": "jvasp-45327",
"created_at": "2022-09-04T14:37:06.560003Z",
"updated_at": "2022-09-04T14:37:06.560037Z",
"structure_string": "Li4 Sn2 Te2 O12\n1.0\n4.924735 0.000000 0.000000\n0.000000 5.256435 0.000000\n0.000000 0.000000 8.656650\nLi Sn Te O\n4 2 2 12\ndirect\n0.000000 0.000000 0.307454 Li\n0.500000 0.500000 0.807454 Li\n0.500000 0.000000 0.187698 Li\n0.000000 0.500000 0.687698 Li\n0.500000 0.000000 0.595692 Sn\n0.000000 0.500000 0.095692 Sn\n0.000000 0.000000 0.904511 Te\n0.500000 0.500000 0.404511 Te\n0.211427 0.687950 0.911921 O\n0.288573 0.187951 0.411921 O\n0.265863 0.665389 0.251991 O\n0.788572 0.312049 0.911921 O\n0.234136 0.165390 0.751991 O\n0.709815 0.338533 0.573361 O\n0.734136 0.334610 0.251991 O\n0.290184 0.661466 0.573361 O\n0.711426 0.812048 0.411921 O\n0.790184 0.838532 0.073361 O\n0.765863 0.834609 0.751991 O\n0.209816 0.161467 0.073361 O\n",
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{
"id": "jvasp-101907",
"created_at": "2022-09-04T14:37:10.290241Z",
"updated_at": "2022-09-04T14:37:10.290259Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n3.855453 0.255493 0.097837\n1.247725 4.381752 0.366285\n-0.742041 0.123969 8.452996\nZn H C O\n1 6 5 4\ndirect\n0.765573 0.857513 0.760621 Zn\n0.828257 0.503014 0.379861 H\n0.284151 0.481730 0.437623 H\n0.085573 0.037819 0.219002 H\n0.936603 0.601196 0.097543 H\n0.538484 0.023637 0.277788 H\n0.395676 0.565317 0.144436 H\n0.143416 0.117588 0.544875 C\n0.114845 0.340811 0.401191 C\n0.250945 0.182496 0.252612 C\n0.217287 0.427573 0.115581 C\n0.324272 0.310163 0.957484 C\n0.884648 0.189992 0.635611 O\n0.429001 0.869236 0.571602 O\n0.546773 0.030108 0.955800 O\n0.208602 0.494395 0.831181 O\n",
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{
"id": "jvasp-50686",
"created_at": "2022-09-04T14:37:28.036817Z",
"updated_at": "2022-09-04T14:37:28.036847Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n5.252208 0.000000 -0.835176\n-2.626103 4.538614 0.417588\n-1.215482 -0.000000 7.696592\nLi Cu P O\n2 2 2 8\ndirect\n-0.013981 0.181915 0.970403 Li\n0.804104 0.818084 0.470403 Li\n0.301352 0.889137 0.326752 Cu\n0.412214 0.110862 0.826752 Cu\n0.326222 0.642448 0.696754 P\n0.683775 0.357551 0.196754 P\n0.104598 0.770078 0.661899 O\n0.405337 0.643046 0.521249 O\n0.192105 0.328232 0.774920 O\n0.603072 -0.132913 0.839424 O\n0.334519 0.229921 0.161899 O\n0.762291 0.356953 0.021248 O\n0.863873 0.671767 0.274920 O\n0.735985 0.132913 0.339425 O\n",
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{
"id": "jvasp-21313",
"created_at": "2022-09-04T14:37:06.008445Z",
"updated_at": "2022-09-04T14:37:06.008471Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n5.336013 0.162113 1.274346\n1.500823 7.085619 0.766569\n0.157827 0.080981 7.281115\nZn Si Sn O\n2 4 2 12\ndirect\n0.750000 0.299147 0.700854 Zn\n0.250001 0.700853 0.299149 Zn\n0.219849 0.171027 0.360228 Si\n0.280150 0.639772 0.828974 Si\n0.719848 0.360227 0.171028 Si\n0.780151 0.828973 0.639773 Si\n0.249999 0.154927 0.845075 Sn\n0.749998 0.845075 0.154927 Sn\n0.667791 0.056900 0.656961 O\n0.832209 0.343038 0.943101 O\n0.617840 0.580286 0.237391 O\n0.882158 0.762611 0.419715 O\n0.382158 0.419713 0.762611 O\n0.037318 0.751017 0.731125 O\n0.962680 0.248983 0.268877 O\n0.537319 0.731124 0.751019 O\n0.332207 0.943100 0.343040 O\n0.462682 0.268877 0.248983 O\n0.117842 0.237389 0.580286 O\n0.167792 0.656961 0.056901 O\n",
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"formula_full": "Zn2 Si4 Sn2 O12",
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{
"id": "jvasp-107529",
"created_at": "2022-09-04T14:37:15.978211Z",
"updated_at": "2022-09-04T14:37:15.978230Z",
"structure_string": "Rb2 Zn3 Ge1 As4\n1.0\n7.873257 0.047846 0.000000\n-5.715290 5.415341 0.000000\n-0.000000 -0.000000 5.867223\nRb Zn Ge As\n2 3 1 4\ndirect\n0.500000 0.000000 0.250808 Rb\n-0.000000 0.500000 0.749191 Rb\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Ge\n0.649891 0.862269 0.756079 As\n0.137732 0.350109 0.243920 As\n0.862269 0.649891 0.243920 As\n0.350109 0.137732 0.756079 As\n",
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]
}