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{
"id": "mp-1246482",
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"structure_string": "Mg2 Ni2 W2 S8\n1.0\n6.269803 -0.001913 3.616929\n1.946155 5.886536 3.863396\n-0.037535 0.274882 7.299428\nMg Ni W S\n2 2 2 8\ndirect\n0.866285 0.884197 0.883969 Mg\n0.133600 0.115926 0.116149 Mg\n0.499947 0.499991 0.499979 Ni\n0.000079 0.499984 0.499991 Ni\n0.500007 0.500745 0.999237 W\n0.500006 0.999234 0.500750 W\n0.750430 0.737419 0.737319 S\n0.270542 0.261162 0.697508 S\n0.270529 0.697576 0.261114 S\n0.724731 0.262622 0.262715 S\n0.729472 0.302540 0.738754 S\n0.274783 0.737341 0.737256 S\n0.250122 0.262545 0.262656 S\n0.729471 0.738713 0.302604 S\n",
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{
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"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n4.859899 0.000000 0.000000\n-2.209762 10.592433 0.000000\n-2.343200 -2.294593 10.434807\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.176381 0.769482 0.906274 Li\n0.174331 0.268452 0.406437 Li\n0.823263 0.342073 0.980346 Li\n0.823339 0.843408 0.481468 Li\n0.784275 0.134041 0.134591 Mn\n0.214841 0.113487 0.614242 V\n0.215860 0.613949 0.114767 V\n0.783887 0.635683 0.636150 V\n0.400459 0.851422 0.671356 P\n0.212612 0.434800 0.650907 P\n0.213012 0.936696 0.151555 P\n0.599966 0.579393 0.898623 P\n0.401028 0.349125 0.171697 P\n0.790191 0.100135 0.814307 P\n0.788595 0.599086 0.315309 P\n0.601322 0.081141 0.400227 P\n0.188007 0.759942 0.722269 O\n0.245714 0.923777 0.580896 O\n0.396384 0.641686 0.963801 O\n0.050997 0.086356 0.762384 O\n0.051108 0.587476 0.263464 O\n0.131610 0.290639 0.594261 O\n0.128547 0.791600 0.095176 O\n0.595945 0.953638 0.799818 O\n0.405808 0.450027 0.796498 O\n0.404388 0.951645 0.296150 O\n0.396929 0.508967 0.575343 O\n0.603206 0.786161 0.608581 O\n0.188976 0.258904 0.223180 O\n0.250222 0.423544 0.081476 O\n0.753149 0.669191 0.826024 O\n0.813544 0.527541 0.990015 O\n0.393420 0.140923 0.464213 O\n0.601750 0.175774 0.740207 O\n0.601708 0.675516 0.241076 O\n0.596387 0.452562 0.299700 O\n0.873247 0.158217 0.957034 O\n0.868239 0.655634 0.458545 O\n0.396042 0.008882 0.074706 O\n0.949131 0.486408 0.662793 O\n0.942461 0.986405 0.160126 O\n0.603763 0.283068 0.108332 O\n0.754902 0.172371 0.330120 O\n0.811051 0.026356 0.489970 O\n",
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"formula_full": "Li4 Mn1 V3 P8 O28",
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"spacegroup": 1
},
{
"id": "mp-1044109",
"created_at": "2022-09-04T14:41:02.191145Z",
"structure_string": "Al4 Si2 Sn13 Sb2 O28\n1.0\n14.400164 2.750576 0.000000\n-14.400164 2.750576 0.000000\n0.000000 2.005135 9.891757\nAl Si Sn Sb O\n4 2 13 2 28\ndirect\n0.014475 0.449097 0.715668 Al\n0.550903 0.985525 0.284332 Al\n0.985525 0.550903 0.284332 Al\n0.449097 0.014475 0.715668 Al\n0.255809 0.255809 0.284052 Si\n0.744191 0.744191 0.715948 Si\n0.910162 0.588980 0.624377 Sn\n0.668539 0.810050 0.338817 Sn\n0.411020 0.089838 0.375623 Sn\n0.089838 0.411020 0.375623 Sn\n0.331461 0.189950 0.661183 Sn\n0.296309 0.703691 0.000000 Sn\n0.189950 0.331461 0.661183 Sn\n0.000000 0.000000 0.000000 Sn\n0.426281 0.573719 0.000000 Sn\n0.810050 0.668539 0.338817 Sn\n0.588980 0.910162 0.624377 Sn\n0.573719 0.426281 0.000000 Sn\n0.703691 0.296309 0.000000 Sn\n0.860681 0.139319 0.000000 Sb\n0.139319 0.860681 0.000000 Sb\n0.686186 0.044256 0.401481 O\n0.208345 0.669430 0.307184 O\n0.939169 0.939169 0.314000 O\n0.335409 0.335409 0.118067 O\n0.791655 0.330570 0.692816 O\n0.313814 0.955744 0.598519 O\n0.997213 0.621893 0.126408 O\n0.002787 0.378107 0.873592 O\n0.664591 0.664591 0.881933 O\n0.076353 0.245328 0.880507 O\n0.322288 0.416289 0.340964 O\n0.955744 0.313814 0.598519 O\n0.378107 0.002787 0.873592 O\n0.754672 0.923647 0.119493 O\n0.583711 0.677712 0.659036 O\n0.060831 0.060831 0.686000 O\n0.245328 0.076353 0.880507 O\n0.923647 0.754672 0.119493 O\n0.621893 0.997213 0.126408 O\n0.128568 0.419812 0.101819 O\n0.871432 0.580188 0.898181 O\n0.416289 0.322288 0.340964 O\n0.419812 0.128568 0.101819 O\n0.669430 0.208345 0.307184 O\n0.677712 0.583711 0.659036 O\n0.580188 0.871432 0.898181 O\n0.044256 0.686186 0.401481 O\n0.330570 0.791655 0.692816 O\n",
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"Si",
"Sn",
"Sb",
"O"
],
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"density_atomic": 0.0625318903857657,
"volume": 783.6001710121656,
"volume_molar": 9.63051128448027,
"formula_full": "Al4 Si2 Sn13 Sb2 O28",
"formula_reduced": "Al4Si2Sn13(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -328.33430298,
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"updated_at": "2021-11-28T01:35:12.772000Z",
"spacegroup": 12
},
{
"id": "mp-1079090",
"created_at": "2022-09-04T14:41:02.198709Z",
"structure_string": "Er3 Sn7\n1.0\n2.212731 -13.246594 0.000000\n2.212731 13.246594 0.000000\n0.000000 0.000000 4.409653\nEr Sn\n3 7\ndirect\n0.000000 0.000000 0.500000 Er\n0.310542 0.689458 0.000000 Er\n0.689458 0.310542 0.000000 Er\n0.500000 0.500000 0.000000 Sn\n0.402373 0.597627 0.500000 Sn\n0.597627 0.402373 0.500000 Sn\n0.096488 0.903512 0.000000 Sn\n0.903512 0.096488 0.000000 Sn\n0.210855 0.789145 0.500000 Sn\n0.789145 0.210855 0.500000 Sn\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.561099679676767,
"density_atomic": 0.03868412185450135,
"volume": 258.5039939025108,
"volume_molar": 15.567474383031016,
"formula_full": "Er3 Sn7",
"formula_reduced": "Er3Sn7",
"formula_anonymous": "A3B7",
"energy": -46.80988977,
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"updated_at": "2021-11-28T01:35:13.394000Z",
"spacegroup": 65
},
{
"id": "mp-13149",
"created_at": "2022-09-04T14:41:02.241575Z",
"structure_string": "Ba1 Al1 Si1\n1.0\n2.160818 -3.742647 0.000000\n2.160818 3.742647 0.000000\n0.000000 0.000000 5.189042\nBa Al Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Al\n0.333333 0.666667 0.500000 Si\n",
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"elements": [
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"Al",
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],
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"volume": 83.92942303947942,
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"formula_full": "Ba1 Al1 Si1",
"formula_reduced": "BaAlSi",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "mp-1212335",
"created_at": "2022-09-04T14:41:02.319947Z",
"structure_string": "K2 Li1 Te2\n1.0\n13.935392 0.000000 0.000000\n0.000000 13.935392 0.000000\n0.000000 0.000000 17.140706\nK Li Te\n2 1 2\ndirect\n0.500000 0.500000 0.669055 K\n0.500000 0.500000 0.330945 K\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.151880 Te\n0.500000 0.500000 0.848120 Te\n",
"nsites": 5,
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"elements": [
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],
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"density": 0.16978211675856136,
"density_atomic": 0.001502114086137043,
"volume": 3328.641976095438,
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"formula_full": "K2 Li1 Te2",
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"spacegroup": 123
},
{
"id": "mp-1187868",
"created_at": "2022-09-04T14:41:02.321416Z",
"structure_string": "Y1 Lu1 Rh2\n1.0\n0.000000 3.406424 3.406424\n3.406424 0.000000 3.406424\n3.406424 3.406424 0.000000\nY Lu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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},
{
"id": "mp-1204872",
"created_at": "2022-09-04T14:42:13.360301Z",
"structure_string": "Zr4 H32 Pb4 C24 O64\n1.0\n14.878754 0.000000 0.000000\n0.000000 9.756651 0.000000\n0.000000 2.704484 9.865291\nZr H Pb C O\n4 32 4 24 64\ndirect\n0.889112 0.684007 0.121708 Zr\n0.389112 0.815993 0.878292 Zr\n0.110888 0.315993 0.878292 Zr\n0.610888 0.184007 0.121708 Zr\n0.914825 0.323742 0.860666 H\n0.414825 0.176258 0.139334 H\n0.085175 0.676258 0.139334 H\n0.585175 0.823742 0.860666 H\n0.947594 0.385962 0.987271 H\n0.447594 0.114038 0.012729 H\n0.052406 0.614038 0.012729 H\n0.552406 0.885962 0.987271 H\n0.631444 0.071364 0.504608 H\n0.131444 0.428636 0.495392 H\n0.368556 0.928636 0.495392 H\n0.868556 0.571364 0.504608 H\n0.651203 0.146130 0.622117 H\n0.151203 0.353870 0.377883 H\n0.348797 0.853870 0.377883 H\n0.848797 0.646130 0.622117 H\n0.692831 0.664114 0.133469 H\n0.192831 0.835886 0.866531 H\n0.307169 0.335886 0.866531 H\n0.807169 0.164114 0.133469 H\n0.720938 0.554609 0.046891 H\n0.220938 0.945391 0.953109 H\n0.279062 0.445391 0.953109 H\n0.779062 0.054609 0.046891 H\n0.829567 0.223892 0.774064 H\n0.329567 0.276108 0.225936 H\n0.170433 0.776108 0.225936 H\n0.670433 0.723892 0.774064 H\n0.833649 0.394554 0.701224 H\n0.333649 0.105446 0.298776 H\n0.166351 0.605446 0.298776 H\n0.666351 0.894554 0.701224 H\n0.861865 0.065708 0.517749 Pb\n0.361865 0.434292 0.482251 Pb\n0.138135 0.934292 0.482251 Pb\n0.638135 0.565708 0.517749 Pb\n0.068132 0.125914 0.688610 C\n0.568132 0.374086 0.311390 C\n0.931868 0.874086 0.311390 C\n0.431868 0.625914 0.688610 C\n0.170670 0.151318 0.675740 C\n0.670670 0.348682 0.324260 C\n0.829330 0.848682 0.324260 C\n0.329330 0.651318 0.675740 C\n0.872780 0.796215 0.810128 C\n0.372780 0.703785 0.189872 C\n0.127220 0.203785 0.189872 C\n0.627220 0.296215 0.810128 C\n0.850957 0.928068 0.861403 C\n0.350957 0.571932 0.138597 C\n0.149043 0.071932 0.138597 C\n0.649043 0.428068 0.861403 C\n0.899403 0.354142 0.228123 C\n0.399403 0.145858 0.771877 C\n0.100597 0.645858 0.771877 C\n0.600597 0.854142 0.228123 C\n0.914983 0.409158 0.354904 C\n0.414983 0.090842 0.645096 C\n0.085017 0.590842 0.645096 C\n0.585017 0.909158 0.354904 C\n0.030212 0.060168 0.613151 O\n0.530212 0.439832 0.386849 O\n0.969788 0.939832 0.386849 O\n0.469788 0.560168 0.613151 O\n0.030551 0.176107 0.777909 O\n0.530551 0.323893 0.222091 O\n0.969449 0.823893 0.222091 O\n0.469449 0.676107 0.777909 O\n0.799448 0.770436 0.250911 O\n0.299448 0.729564 0.749089 O\n0.200552 0.229564 0.749089 O\n0.700552 0.270436 0.250911 O\n0.782459 0.900960 0.399915 O\n0.282459 0.599040 0.600085 O\n0.217541 0.099040 0.600085 O\n0.717541 0.400960 0.399915 O\n0.888156 0.682651 0.904305 O\n0.388156 0.817349 0.095695 O\n0.111844 0.317349 0.095695 O\n0.611844 0.182651 0.904305 O\n0.873601 0.806081 0.685430 O\n0.373601 0.693919 0.314570 O\n0.126399 0.193919 0.314570 O\n0.626399 0.306081 0.685430 O\n0.852040 0.904876 0.991607 O\n0.352040 0.595124 0.008393 O\n0.147960 0.095124 0.008393 O\n0.647960 0.404876 0.991607 O\n0.833445 0.043675 0.778362 O\n0.333445 0.456325 0.221638 O\n0.166555 0.956325 0.221638 O\n0.666555 0.543675 0.778362 O\n0.895055 0.453949 0.115949 O\n0.395055 0.046051 0.884051 O\n0.104945 0.546051 0.884051 O\n0.604945 0.953949 0.115949 O\n0.891172 0.224533 0.238528 O\n0.391172 0.275467 0.761472 O\n0.108828 0.775467 0.761472 O\n0.608828 0.724533 0.238528 O\n0.928073 0.326500 0.468103 O\n0.428073 0.173500 0.531897 O\n0.071927 0.673500 0.531897 O\n0.571927 0.826500 0.468103 O\n0.911529 0.546534 0.329593 O\n0.411529 0.953466 0.670407 O\n0.088471 0.453466 0.670407 O\n0.588471 0.046534 0.329593 O\n0.970426 0.334420 0.922367 O\n0.470426 0.165580 0.077633 O\n0.029574 0.665580 0.077633 O\n0.529574 0.834420 0.922367 O\n0.671431 0.069433 0.581840 O\n0.171431 0.430567 0.418160 O\n0.328569 0.930567 0.418160 O\n0.828569 0.569433 0.581840 O\n0.744151 0.623642 0.093630 O\n0.244151 0.876358 0.906370 O\n0.255849 0.376358 0.906370 O\n0.755849 0.123642 0.093630 O\n0.832283 0.320027 0.788779 O\n0.332283 0.179973 0.211221 O\n0.167717 0.679973 0.211221 O\n0.667717 0.820027 0.788779 O\n",
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"formula_full": "Zr4 H32 Pb4 C24 O64",
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{
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{
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{
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}