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{
"id": "mp-1347880",
"created_at": "2022-09-04T14:40:58.363187Z",
"structure_string": "Ca2 Mn4 S10\n1.0\n4.251992 0.000000 0.000000\n0.000000 6.270093 0.000000\n0.000000 0.000000 13.744021\nCa Mn S\n2 4 10\ndirect\n0.500000 0.632995 0.000000 Ca\n0.000000 0.367005 0.500000 Ca\n0.000000 0.088340 0.846766 Mn\n0.500000 0.911660 0.653234 Mn\n0.500000 0.911660 0.346766 Mn\n0.000000 0.088340 0.153234 Mn\n0.500000 0.061229 0.500000 S\n0.000000 0.938771 0.000000 S\n0.500000 0.931271 0.823438 S\n0.000000 0.068729 0.676562 S\n0.500000 0.931271 0.176562 S\n0.000000 0.068729 0.323438 S\n0.000000 0.413321 0.101031 S\n0.500000 0.586679 0.398969 S\n0.500000 0.586679 0.601031 S\n0.000000 0.413321 0.898969 S\n",
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{
"id": "mp-684017",
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"structure_string": "Y4 Te8 O22\n1.0\n2.592195 6.262577 0.000000\n-2.592195 6.262577 0.000000\n0.000000 4.322981 15.703717\nY Te O\n4 8 22\ndirect\n0.369983 0.866296 0.462935 Y\n0.133704 0.630017 0.037065 Y\n0.866296 0.369983 0.962935 Y\n0.630017 0.133704 0.537065 Y\n0.590763 0.153018 0.874245 Te\n0.399060 0.843723 0.801659 Te\n0.156277 0.600940 0.698341 Te\n0.846982 0.409237 0.625755 Te\n0.153018 0.590763 0.374245 Te\n0.843723 0.399060 0.301659 Te\n0.409237 0.846982 0.125755 Te\n0.600940 0.156277 0.198341 Te\n0.149015 0.850985 0.750000 O\n0.821178 0.039314 0.955463 O\n0.790379 0.912196 0.669136 O\n0.809352 0.683946 0.372103 O\n0.178822 0.960686 0.044537 O\n0.912196 0.790379 0.169136 O\n0.850985 0.149015 0.250000 O\n0.209621 0.087804 0.330864 O\n0.190648 0.316054 0.627897 O\n0.039314 0.821178 0.455463 O\n0.660358 0.752292 0.554168 O\n0.316054 0.190648 0.127897 O\n0.554237 0.394308 0.096896 O\n0.339642 0.247708 0.445832 O\n0.683946 0.809352 0.872103 O\n0.247708 0.339642 0.945832 O\n0.752292 0.660358 0.054168 O\n0.087804 0.209621 0.830864 O\n0.394308 0.554237 0.596896 O\n0.445763 0.605692 0.903104 O\n0.960686 0.178822 0.544537 O\n0.605692 0.445763 0.403104 O\n",
"nsites": 34,
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],
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"formula_full": "Y4 Te8 O22",
"formula_reduced": "Y2Te4O11",
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"energy": -237.77730422,
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"spacegroup": 15
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{
"id": "mp-1227753",
"created_at": "2022-09-04T14:40:58.349943Z",
"structure_string": "Ca8 Cr2 Fe6 O20\n1.0\n5.493061 0.000000 0.000000\n0.000000 5.690313 0.000000\n0.000000 5.678221 14.776613\nCa Cr Fe O\n8 2 6 20\ndirect\n0.978416 0.367775 0.107130 Ca\n0.478416 0.632225 0.392870 Ca\n0.021709 0.918944 0.607231 Ca\n0.521709 0.081056 0.892769 Ca\n0.021584 0.632225 0.892870 Ca\n0.521584 0.367775 0.607130 Ca\n0.978291 0.081056 0.392769 Ca\n0.478291 0.918944 0.107231 Ca\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.446149 0.319561 0.249051 Fe\n0.946149 0.680439 0.250949 Fe\n0.553851 0.680439 0.750949 Fe\n0.053851 0.319561 0.749051 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.764668 0.279687 0.982712 O\n0.264668 0.720313 0.517288 O\n0.236367 0.251974 0.482437 O\n0.736367 0.748026 0.017563 O\n0.235332 0.720313 0.017288 O\n0.735332 0.279687 0.482712 O\n0.763633 0.748026 0.517563 O\n0.263633 0.251974 0.982437 O\n0.527386 0.288330 0.138408 O\n0.027386 0.711670 0.361592 O\n0.469168 0.936953 0.642568 O\n0.969168 0.063047 0.857432 O\n0.472614 0.711670 0.861592 O\n0.972614 0.288330 0.638408 O\n0.530832 0.063047 0.357432 O\n0.030832 0.936953 0.142568 O\n0.091729 0.370096 0.249962 O\n0.591729 0.629904 0.250038 O\n0.908271 0.629904 0.750038 O\n0.408271 0.370096 0.749962 O\n",
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"volume": 461.8760859996664,
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"formula_full": "Ca8 Cr2 Fe6 O20",
"formula_reduced": "Ca4CrFe3O10",
"formula_anonymous": "AB3C4D10",
"energy": -275.83556195,
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"spacegroup": 14
},
{
"id": "mp-1046915",
"created_at": "2022-09-04T14:40:58.351250Z",
"structure_string": "Mg2 W4 O8\n1.0\n0.000000 4.527875 4.527875\n4.527875 0.000000 4.527875\n4.527875 4.527875 0.000000\nMg W O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 W\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.368338 0.894985 0.368338 O\n0.368338 0.368338 0.368338 O\n0.894985 0.368338 0.368338 O\n0.881662 0.881662 0.355015 O\n0.355015 0.881662 0.881662 O\n0.881662 0.881662 0.881662 O\n0.368338 0.368338 0.894985 O\n0.881662 0.355015 0.881662 O\n",
"nsites": 14,
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"elements": [
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"W",
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"chemical_system": "Mg-O-W",
"density": 8.156692336835823,
"density_atomic": 0.07540753656781995,
"volume": 185.65783524049607,
"volume_molar": 7.986125835822541,
"formula_full": "Mg2 W4 O8",
"formula_reduced": "Mg(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -121.37648526000002,
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},
{
"id": "mp-1185770",
"created_at": "2022-09-04T14:40:58.354778Z",
"structure_string": "Mg2 Ni1 Rh1\n1.0\n0.000000 3.096897 3.096897\n3.096897 0.000000 3.096897\n3.096897 3.096897 0.000000\nMg Ni Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Rh\n",
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"volume": 59.40326005237224,
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"formula_full": "Mg2 Ni1 Rh1",
"formula_reduced": "Mg2NiRh",
"formula_anonymous": "ABC2",
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{
"id": "mp-558460",
"created_at": "2022-09-04T14:40:58.356242Z",
"structure_string": "Na2 Ag2 N4 O8\n1.0\n0.000000 5.351509 5.604149\n4.069278 0.000000 5.604149\n4.069278 5.351509 0.000000\nNa Ag N O\n2 2 4 8\ndirect\n0.738407 0.261593 0.738407 Na\n0.988407 0.511593 0.988407 Na\n0.250350 0.749650 0.250350 Ag\n0.500350 0.999650 0.500350 Ag\n0.982498 0.017502 0.982498 N\n0.232498 0.267502 0.232498 N\n0.705063 0.794937 0.705063 N\n0.455063 0.544937 0.455063 N\n0.718070 0.600020 0.816428 O\n0.816428 0.865483 0.718070 O\n0.649980 0.531930 0.384517 O\n0.094683 0.084973 0.999602 O\n0.384517 0.433572 0.649980 O\n0.429258 0.250398 0.165027 O\n0.999602 0.820742 0.094683 O\n0.165027 0.155317 0.429258 O\n",
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],
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"density": 3.0324622825104184,
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"volume": 244.08061551614287,
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"formula_full": "Na2 Ag2 N4 O8",
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{
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"created_at": "2022-09-04T14:40:58.361418Z",
"structure_string": "Mg10 Si12\n1.0\n2.032722 16.676926 0.000000\n-2.032722 16.676926 0.000000\n0.000000 0.979258 5.783304\nMg Si\n10 12\ndirect\n0.253939 0.253939 0.976564 Mg\n0.985377 0.985377 0.776169 Mg\n0.429816 0.429816 0.582705 Mg\n0.082146 0.082146 0.359667 Mg\n0.710615 0.710615 0.279336 Mg\n0.796867 0.796867 0.671932 Mg\n0.434299 0.434299 0.076174 Mg\n0.523878 0.523878 0.174665 Mg\n0.701052 0.701052 0.775054 Mg\n0.806943 0.806943 0.180033 Mg\n0.251913 0.251913 0.479460 Si\n0.163871 0.163871 0.518869 Si\n0.542025 0.542025 0.664749 Si\n0.967906 0.967906 0.298437 Si\n0.343911 0.343911 0.860991 Si\n0.163490 0.163490 0.097187 Si\n0.620504 0.620504 0.643945 Si\n0.889029 0.889029 0.323702 Si\n0.347398 0.347398 0.434034 Si\n0.066637 0.066637 0.868094 Si\n0.620785 0.620785 0.054409 Si\n0.888091 0.888091 0.896514 Si\n",
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{
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"created_at": "2022-09-04T14:40:58.364476Z",
"structure_string": "Ni6 S4\n1.0\n1.607022 -5.547075 0.000000\n1.607022 5.547075 0.000000\n0.000000 0.000000 6.848355\nNi S\n6 4\ndirect\n0.462052 0.537948 0.250000 Ni\n0.537948 0.462052 0.750000 Ni\n0.665342 0.334658 0.433974 Ni\n0.334658 0.665342 0.566026 Ni\n0.665342 0.334658 0.066026 Ni\n0.334658 0.665342 0.933974 Ni\n0.000000 0.000000 0.000000 S\n0.260227 0.739773 0.250000 S\n0.739773 0.260227 0.750000 S\n0.000000 0.000000 0.500000 S\n",
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"formula_full": "Ni6 S4",
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{
"id": "mp-1374032",
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"structure_string": "Li2 Cr2 Si6 O16\n1.0\n7.095614 0.000000 0.000000\n-1.287009 7.020167 0.000000\n-2.072605 -3.899541 6.103418\nLi Cr Si O\n2 2 6 16\ndirect\n0.364497 0.803627 0.190795 Li\n0.635503 0.196373 0.809205 Li\n0.050333 0.132650 0.788299 Cr\n0.949667 0.867350 0.211701 Cr\n0.236896 0.735373 0.787401 Si\n0.812578 0.621561 0.542715 Si\n0.679883 0.744451 0.822198 Si\n0.320117 0.255549 0.177802 Si\n0.187422 0.378439 0.457284 Si\n0.763104 0.264627 0.212599 Si\n0.191835 0.867237 0.886035 O\n0.699580 0.719109 0.630141 O\n0.264492 0.484016 0.960952 O\n0.849504 0.366800 0.687104 O\n0.820403 0.930805 0.886885 O\n0.037369 0.757257 0.554705 O\n0.436099 0.819608 0.723196 O\n0.697286 0.716831 0.278099 O\n0.302714 0.283169 0.721901 O\n0.563901 0.180392 0.276804 O\n0.962631 0.242743 0.445295 O\n0.179597 0.069195 0.113115 O\n0.150496 0.633200 0.312896 O\n0.735508 0.515984 0.039048 O\n0.300420 0.280891 0.369859 O\n0.808165 0.132763 0.113965 O\n",
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{
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"structure_string": "Mg14 Al28 O56\n1.0\n2.880464 5.016344 0.000000\n-2.880464 5.016344 0.000000\n0.000000 3.460776 32.997025\nMg Al O\n14 28 56\ndirect\n0.656528 0.656528 0.020301 Mg\n0.142529 0.142529 0.071714 Mg\n0.630073 0.630073 0.125158 Mg\n0.430264 0.430264 0.214373 Mg\n0.915699 0.915699 0.268716 Mg\n0.803470 0.803470 0.586809 Mg\n0.716293 0.716293 0.357026 Mg\n0.090066 0.090066 0.731589 Mg\n0.201320 0.201320 0.411651 Mg\n0.002054 0.002054 0.499707 Mg\n0.486196 0.486196 0.554086 Mg\n0.375844 0.375844 0.874480 Mg\n0.767632 0.767632 0.695507 Mg\n0.052994 0.052994 0.839360 Mg\n0.940022 0.940022 0.160978 Al\n0.643037 0.142683 0.072361 Al\n0.285641 0.285641 0.141195 Al\n0.225304 0.225304 0.302701 Al\n0.142683 0.643037 0.072361 Al\n0.918979 0.433636 0.214933 Al\n0.571067 0.571067 0.284272 Al\n0.511074 0.511074 0.444357 Al\n0.433636 0.918979 0.214933 Al\n0.203911 0.719323 0.357625 Al\n0.856799 0.856799 0.426760 Al\n0.004018 0.492749 0.500171 Al\n0.719323 0.203911 0.357625 Al\n0.492749 0.004018 0.500171 Al\n0.145397 0.145397 0.571249 Al\n0.285398 0.787134 0.642580 Al\n0.787134 0.285398 0.642580 Al\n0.571090 0.571090 0.785366 Al\n0.429063 0.429063 0.713669 Al\n0.571138 0.072549 0.785367 Al\n0.072549 0.571138 0.785367 Al\n0.853971 0.853971 0.928574 Al\n0.285990 0.285990 0.642879 Al\n0.714309 0.714309 0.856364 Al\n0.362391 0.854857 0.928827 Al\n0.854857 0.362391 0.928827 Al\n0.995647 0.995647 0.003544 Al\n0.339819 0.339819 0.982915 Al\n0.280655 0.823609 0.036171 O\n0.823609 0.280655 0.036171 O\n0.958262 0.958262 0.105941 O\n0.835764 0.835764 0.038405 O\n0.584661 0.107422 0.177505 O\n0.451399 0.451399 0.103499 O\n0.326846 0.326846 0.036066 O\n0.107422 0.584661 0.177505 O\n0.460796 0.003991 0.105150 O\n0.242858 0.242858 0.246392 O\n0.113595 0.113595 0.178323 O\n0.003991 0.460796 0.105150 O\n0.871714 0.392296 0.320164 O\n0.738322 0.738322 0.247654 O\n0.615930 0.615930 0.183323 O\n0.528461 0.528461 0.388406 O\n0.392296 0.871714 0.320164 O\n0.746986 0.287157 0.248773 O\n0.398179 0.398179 0.320711 O\n0.287157 0.746986 0.248773 O\n0.160476 0.676796 0.462594 O\n0.023902 0.023902 0.390698 O\n0.676796 0.160476 0.462594 O\n0.032777 0.572190 0.391708 O\n0.901506 0.901506 0.326556 O\n0.813850 0.813850 0.527219 O\n0.681337 0.681337 0.462934 O\n0.572190 0.032777 0.391708 O\n0.430558 0.982289 0.610414 O\n0.309179 0.309179 0.534520 O\n0.982289 0.430558 0.610414 O\n0.318364 0.860078 0.536579 O\n0.108445 0.108445 0.673205 O\n0.186608 0.186608 0.470147 O\n0.980648 0.980648 0.609708 O\n0.860078 0.318364 0.536579 O\n0.714382 0.266422 0.753015 O\n0.588729 0.588729 0.677771 O\n0.589117 0.144684 0.677883 O\n0.462618 0.462618 0.614088 O\n0.394589 0.394589 0.816133 O\n0.266422 0.714382 0.753015 O\n0.266731 0.266731 0.753012 O\n0.144684 0.589117 0.677883 O\n0.999204 0.552310 0.895606 O\n0.874630 0.874630 0.820619 O\n0.874858 0.429394 0.820638 O\n0.552310 0.999204 0.895606 O\n0.747854 0.747854 0.756491 O\n0.679677 0.679677 0.959359 O\n0.552695 0.552695 0.895794 O\n0.429394 0.874858 0.820638 O\n0.169740 0.169740 0.963841 O\n0.033326 0.033326 0.901302 O\n0.166773 0.696453 0.963231 O\n0.696453 0.166773 0.963231 O\n",
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"elements": [
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],
"chemical_system": "Al-Mg-O",
"density": 3.4683484638878435,
"density_atomic": 0.10277122459046854,
"volume": 953.5743141187495,
"volume_molar": 5.859753821166903,
"formula_full": "Mg14 Al28 O56",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:34:59.793000Z",
"spacegroup": 8
},
{
"id": "mp-1176120",
"created_at": "2022-09-04T14:40:58.380158Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.986365 0.000000 0.000000\n1.162689 7.704881 0.000000\n0.046588 0.151758 12.542851\nLi Mn Co O\n9 2 5 16\ndirect\n0.185411 0.627737 0.063985 Li\n0.942724 0.125916 0.312039 Li\n0.689462 0.621063 0.570322 Li\n0.816360 0.372954 0.933547 Li\n0.563933 0.874182 0.190816 Li\n0.308869 0.374986 0.439807 Li\n0.421802 0.132160 0.804105 Li\n0.071683 0.861640 0.686772 Li\n0.234218 0.507724 0.744554 Li\n0.009870 0.000793 0.001382 Mn\n0.637933 0.740485 0.870448 Mn\n0.738765 0.500080 0.251070 Co\n0.502855 0.000868 0.502003 Co\n0.363636 0.252810 0.124664 Co\n0.120373 0.750385 0.377327 Co\n0.872451 0.259015 0.628636 Co\n0.637810 0.817510 0.024445 O\n0.324082 0.319837 0.271627 O\n0.089919 0.816175 0.525193 O\n0.203008 0.583552 0.901754 O\n0.996487 0.073213 0.149886 O\n0.701820 0.567370 0.398653 O\n0.853749 0.298175 0.765953 O\n0.509817 0.069330 0.647372 O\n0.734399 0.431216 0.101312 O\n0.540214 0.936717 0.352863 O\n0.260801 0.419982 0.595342 O\n0.375917 0.186391 0.974106 O\n0.156867 0.684786 0.227524 O\n0.919367 0.183672 0.481147 O\n0.066113 0.915497 0.852779 O\n0.649285 0.693780 0.728564 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.159902856835697,
"density_atomic": 0.11087787462980243,
"volume": 288.60582065485266,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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},
{
"id": "mp-1182818",
"created_at": "2022-09-04T14:40:56.358791Z",
"structure_string": "Bi8 W4 O24\n1.0\n15.670267 0.000000 0.000000\n0.000000 10.464794 0.000000\n0.000000 0.000000 3.690154\nBi W O\n8 4 24\ndirect\n0.896067 0.366205 0.010512 Bi\n0.103933 0.866205 0.989488 Bi\n0.603933 0.866205 0.010512 Bi\n0.176114 0.461034 0.976659 Bi\n0.396067 0.366205 0.989488 Bi\n0.676114 0.461034 0.023341 Bi\n0.323886 0.961034 0.976659 Bi\n0.823886 0.961034 0.023341 Bi\n0.945309 0.674714 0.516429 W\n0.445309 0.674714 0.483571 W\n0.554691 0.174714 0.516429 W\n0.054691 0.174714 0.483571 W\n0.606943 0.342571 0.529598 O\n0.531371 0.107363 0.014970 O\n0.766810 0.318557 0.033770 O\n0.106943 0.342571 0.470402 O\n0.233189 0.818557 0.966230 O\n0.249760 0.053032 0.472137 O\n0.393057 0.842571 0.470402 O\n0.750240 0.553032 0.527863 O\n0.570063 0.745702 0.506739 O\n0.656306 0.029522 0.530854 O\n0.070063 0.745702 0.493261 O\n0.468629 0.607363 0.985030 O\n0.156306 0.029522 0.469146 O\n0.250240 0.553032 0.472137 O\n0.893057 0.842571 0.529598 O\n0.343694 0.529522 0.469146 O\n0.031371 0.107363 0.985030 O\n0.266811 0.318557 0.966230 O\n0.843694 0.529522 0.530854 O\n0.968629 0.607363 0.014970 O\n0.749760 0.053032 0.527863 O\n0.929937 0.245702 0.506739 O\n0.733190 0.818557 0.033770 O\n0.429937 0.245702 0.493261 O\n",
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"elements": [
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"density": 7.659258733839578,
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"formula_full": "Bi8 W4 O24",
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"spacegroup": 29
}
]
}