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{
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"structure_string": "Rh2 Au2 N10 Cl12 O1\n1.0\n0.000000 -8.478587 0.000000\n-7.061463 -4.239293 1.726900\n-1.837914 0.000000 -11.445742\nRh Au N Cl O\n2 2 10 12 1\ndirect\n0.736733 0.518717 0.793728 Rh\n0.255450 0.481283 0.206272 Rh\n0.015166 0.000000 0.000000 Au\n0.498934 0.000000 0.500000 Au\n0.565516 0.615786 0.696506 N\n0.874848 0.635630 0.763515 N\n0.510479 0.364370 0.236485 N\n0.181303 0.384214 0.303494 N\n0.636501 0.603291 0.951052 N\n0.239792 0.396709 0.048948 N\n0.631355 0.325230 0.807472 N\n0.969824 0.284988 0.780849 N\n0.254812 0.715012 0.219151 N\n0.956585 0.674770 0.192528 N\n0.651699 0.680858 0.494784 Cl\n0.332557 0.319142 0.505216 Cl\n0.772118 0.549426 0.059047 Cl\n0.321544 0.450574 0.940953 Cl\n0.285944 0.000000 0.000000 Cl\n0.746245 0.000000 0.000000 Cl\n0.507232 0.987310 0.299647 Cl\n0.494542 0.012690 0.700353 Cl\n0.892524 0.192856 0.478925 Cl\n0.085380 0.807144 0.521075 Cl\n0.081903 0.918834 0.236146 Cl\n0.000737 0.081166 0.763854 Cl\n0.878277 0.000000 0.500000 O\n",
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"formula_full": "Rh2 Au2 N10 Cl12 O1",
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{
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"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
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"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
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"spacegroup": 1
},
{
"id": "mp-1227087",
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"structure_string": "Ca1 La1 V1 Fe1 O6\n1.0\n0.000000 3.906912 3.906912\n3.906912 0.000000 3.906912\n3.906912 3.906912 0.000000\nCa La V Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.746927 0.746927 0.253073 O\n0.253073 0.746927 0.253073 O\n0.746927 0.253073 0.253073 O\n0.253073 0.253073 0.746927 O\n0.746927 0.253073 0.746927 O\n0.253073 0.746927 0.746927 O\n",
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"formula_full": "Ca1 La1 V1 Fe1 O6",
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{
"id": "mp-1176888",
"created_at": "2022-09-04T14:39:10.007965Z",
"structure_string": "Li6 V1 Cr3 P6 O24\n1.0\n8.599490 0.000000 0.000000\n4.139705 7.552179 0.000000\n4.167683 2.435941 7.142782\nLi V Cr P O\n6 1 3 6 24\ndirect\n0.029902 0.005619 0.997407 Li\n0.749294 0.148010 0.352799 Li\n0.470196 0.501652 0.495693 Li\n0.255775 0.845454 0.654004 Li\n0.650541 0.259876 0.842156 Li\n0.847058 0.654857 0.253988 Li\n0.854743 0.853166 0.854402 V\n0.142636 0.145469 0.138593 Cr\n0.357421 0.361346 0.354902 Cr\n0.645154 0.646806 0.645874 Cr\n0.048571 0.751822 0.448680 P\n0.449300 0.050360 0.748665 P\n0.750764 0.451548 0.045125 P\n0.252099 0.539949 0.959958 P\n0.540439 0.962376 0.252011 P\n0.957620 0.251625 0.536681 P\n0.130493 0.287428 0.501041 O\n0.294991 0.513312 0.124435 O\n0.046837 0.925032 0.267181 O\n0.529022 0.124048 0.292326 O\n0.238336 0.592773 0.428404 O\n0.016919 0.805239 0.612013 O\n0.258638 0.072819 0.907300 O\n0.452278 0.232026 0.574868 O\n0.591940 0.431314 0.238937 O\n0.208024 0.375651 0.986286 O\n0.092198 0.733665 0.931262 O\n0.368350 0.998870 0.214392 O\n0.610929 0.016182 0.804830 O\n0.907794 0.257570 0.070550 O\n0.810796 0.609972 0.012081 O\n0.417299 0.562433 0.767005 O\n0.562368 0.770481 0.415947 O\n0.731344 0.929295 0.089191 O\n0.970805 0.207938 0.376222 O\n0.768571 0.418243 0.562415 O\n0.478849 0.886629 0.696410 O\n0.929710 0.091506 0.730425 O\n0.696204 0.480529 0.885068 O\n0.885795 0.696109 0.481475 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.08622786339763719,
"volume": 463.88717548921755,
"volume_molar": 6.983984668887224,
"formula_full": "Li6 V1 Cr3 P6 O24",
"formula_reduced": "Li6VCr3(PO4)6",
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"energy": -306.40232145,
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{
"id": "mp-733729",
"created_at": "2022-09-04T14:39:06.619547Z",
"structure_string": "Rb8 In8 P8 H8 O40\n1.0\n9.542110 0.000000 0.000000\n0.000000 9.542110 0.000000\n0.000000 0.000000 11.376837\nRb In P H O\n8 8 8 8 40\ndirect\n0.984299 0.316126 0.296305 Rb\n0.015701 0.683874 0.796305 Rb\n0.816126 0.515701 0.546305 Rb\n0.183874 0.484299 0.046305 Rb\n0.683874 0.015701 0.203695 Rb\n0.316126 0.984299 0.703695 Rb\n0.515701 0.816126 0.453695 Rb\n0.484299 0.183874 0.953695 Rb\n0.600207 0.399793 0.250000 In\n0.399793 0.600207 0.750000 In\n0.899793 0.899793 0.500000 In\n0.100207 0.100207 0.000000 In\n0.153339 0.846661 0.250000 In\n0.846661 0.153339 0.750000 In\n0.346661 0.346661 0.500000 In\n0.653339 0.653339 0.000000 In\n0.840124 0.684502 0.253412 P\n0.159876 0.315498 0.753412 P\n0.184502 0.659876 0.503412 P\n0.815498 0.340124 0.003412 P\n0.315498 0.159876 0.246588 P\n0.684502 0.840124 0.746588 P\n0.659876 0.184502 0.496588 P\n0.340124 0.815498 0.996588 P\n0.121910 0.040814 0.406692 H\n0.878090 0.959186 0.906692 H\n0.540814 0.378090 0.656692 H\n0.459186 0.621910 0.156692 H\n0.959186 0.878090 0.093308 H\n0.040814 0.121910 0.593308 H\n0.378090 0.540814 0.343308 H\n0.621910 0.459186 0.843308 H\n0.828062 0.501286 0.989569 O\n0.171938 0.498714 0.489569 O\n0.001286 0.671938 0.239569 O\n0.998714 0.328062 0.739569 O\n0.498714 0.171938 0.510431 O\n0.501286 0.828062 0.010431 O\n0.671938 0.001286 0.760431 O\n0.328062 0.998714 0.260431 O\n0.715597 0.298641 0.107019 O\n0.284403 0.701359 0.607019 O\n0.798641 0.784403 0.357019 O\n0.201359 0.215597 0.857019 O\n0.701359 0.284403 0.392981 O\n0.298641 0.715597 0.892981 O\n0.784403 0.798641 0.642981 O\n0.215597 0.201359 0.142981 O\n0.780440 0.537212 0.282345 O\n0.219560 0.462788 0.782345 O\n0.037212 0.719560 0.532345 O\n0.962788 0.280440 0.032345 O\n0.462788 0.219560 0.217655 O\n0.537212 0.780440 0.717655 O\n0.719560 0.037212 0.467655 O\n0.280440 0.962788 0.967655 O\n0.775741 0.748747 0.139231 O\n0.224259 0.251253 0.639231 O\n0.248747 0.724259 0.389231 O\n0.751253 0.275741 0.889231 O\n0.251253 0.224259 0.360769 O\n0.748747 0.775741 0.860769 O\n0.724259 0.248747 0.610769 O\n0.275741 0.751253 0.110769 O\n0.455129 0.485436 0.376276 O\n0.544871 0.514564 0.876276 O\n0.985436 0.044871 0.626276 O\n0.014564 0.955129 0.126276 O\n0.514564 0.544871 0.123724 O\n0.485436 0.455129 0.623724 O\n0.044871 0.985436 0.373724 O\n0.955129 0.014564 0.873724 O\n",
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],
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"formula_full": "Rb8 In8 P8 H8 O40",
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"spacegroup": 96
},
{
"id": "mp-1042482",
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"structure_string": "Ba1 Y1 V1 Cu1 O5\n1.0\n3.918869 0.000000 0.000000\n0.000000 3.918869 0.000000\n0.000000 0.000000 8.008632\nBa Y V Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.008658 Ba\n0.000000 0.000000 0.459745 Y\n0.500000 0.500000 0.701364 V\n0.500000 0.500000 0.268570 Cu\n0.000000 0.500000 0.631976 O\n0.500000 0.000000 0.631976 O\n0.000000 0.500000 0.275469 O\n0.500000 0.000000 0.275469 O\n0.500000 0.500000 0.929611 O\n",
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],
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"volume": 122.99284014884044,
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"formula_full": "Ba1 Y1 V1 Cu1 O5",
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"energy": -70.25936858,
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{
"id": "mp-1204270",
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"structure_string": "Ba8 Ca8 Tl7 Cu12 O39\n1.0\n3.886759 -0.000000 0.000000\n-0.000000 3.886759 0.000000\n-1.943379 -1.943379 71.322316\nBa Ca Tl Cu O\n8 8 7 12 39\ndirect\n0.480907 0.480907 0.961813 Ba\n0.519093 0.519093 0.038187 Ba\n0.406682 0.406682 0.813363 Ba\n0.593318 0.593318 0.186637 Ba\n0.851397 0.851397 0.702795 Ba\n0.148603 0.148603 0.297205 Ba\n0.778697 0.778697 0.557394 Ba\n0.221303 0.221303 0.442606 Ba\n0.454968 0.454968 0.909936 Ca\n0.545032 0.545032 0.090064 Ca\n0.431705 0.431705 0.863410 Ca\n0.568295 0.568295 0.136590 Ca\n0.826599 0.826599 0.653198 Ca\n0.173401 0.173401 0.346802 Ca\n0.803784 0.803784 0.607567 Ca\n0.196216 0.196216 0.392433 Ca\n0.000000 0.000000 0.000000 Tl\n0.886971 0.886971 0.773941 Tl\n0.113029 0.113029 0.226059 Tl\n0.371036 0.371036 0.742073 Tl\n0.628964 0.628964 0.257927 Tl\n0.258243 0.258243 0.516485 Tl\n0.741757 0.741757 0.483515 Tl\n0.965989 0.965989 0.931978 Cu\n0.034011 0.034011 0.068022 Cu\n0.943065 0.943065 0.886131 Cu\n0.056935 0.056935 0.113869 Cu\n0.920509 0.920509 0.841019 Cu\n0.079491 0.079491 0.158981 Cu\n0.337588 0.337588 0.675176 Cu\n0.662412 0.662412 0.324824 Cu\n0.315174 0.315174 0.630349 Cu\n0.684826 0.684826 0.369651 Cu\n0.293019 0.293019 0.586038 Cu\n0.706981 0.706981 0.413962 Cu\n0.500000 0.500000 0.000000 O\n0.985313 0.985313 0.970625 O\n0.014687 0.014687 0.029375 O\n0.465310 0.965310 0.930620 O\n0.965310 0.465310 0.930620 O\n0.534690 0.034690 0.069380 O\n0.034690 0.534690 0.069380 O\n0.442872 0.942872 0.885744 O\n0.942872 0.442872 0.885744 O\n0.557128 0.057128 0.114256 O\n0.057128 0.557128 0.114256 O\n0.420481 0.920481 0.840963 O\n0.920481 0.420481 0.840963 O\n0.579519 0.079519 0.159037 O\n0.079519 0.579519 0.159037 O\n0.901235 0.901235 0.802470 O\n0.098765 0.098765 0.197530 O\n0.385674 0.385674 0.771348 O\n0.614326 0.614326 0.228652 O\n0.872324 0.872324 0.744649 O\n0.127676 0.127676 0.255351 O\n0.356762 0.356762 0.713523 O\n0.643238 0.643238 0.286477 O\n0.337605 0.837605 0.675210 O\n0.837605 0.337605 0.675210 O\n0.662395 0.162395 0.324790 O\n0.162395 0.662395 0.324790 O\n0.315292 0.815292 0.630584 O\n0.815292 0.315292 0.630584 O\n0.684708 0.184708 0.369416 O\n0.184708 0.684708 0.369416 O\n0.292849 0.792849 0.585698 O\n0.792849 0.292849 0.585698 O\n0.707151 0.207151 0.414302 O\n0.207151 0.707151 0.414302 O\n0.272655 0.272655 0.545310 O\n0.727345 0.727345 0.454690 O\n0.756486 0.756486 0.512972 O\n0.243514 0.243514 0.487028 O\n",
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"formula_full": "Ba8 Ca8 Tl7 Cu12 O39",
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"energy": -435.87174694999993,
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},
{
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"structure_string": "K1 Eu1 Dy1 Bi1 O6\n1.0\n0.000000 -4.324285 -4.324285\n4.324285 -0.000000 -4.324285\n4.324285 -4.324285 0.000000\nK Eu Dy Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 -0.000000 Bi\n0.755846 0.244154 0.244154 O\n0.244154 0.755846 0.755846 O\n0.755846 0.244154 0.755846 O\n0.244154 0.755846 0.244154 O\n0.755846 0.755846 0.244154 O\n0.244154 0.244154 0.755846 O\n",
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