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{
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{
"id": "mp-5628",
"created_at": "2022-09-04T14:45:19.361883Z",
"structure_string": "K1 Ru4 O8\n1.0\n-4.992497 4.992497 1.592151\n4.992497 -4.992497 1.592151\n4.992497 4.992497 -1.592151\nK Ru O\n1 4 8\ndirect\n0.500000 0.500000 0.000000 K\n0.648046 0.166700 0.814746 Ru\n0.351954 0.833300 0.185254 Ru\n0.166700 0.351954 0.518653 Ru\n0.833300 0.648046 0.481347 Ru\n0.843869 0.453391 0.297260 O\n0.453391 0.156131 0.609522 O\n0.546609 0.843869 0.390478 O\n0.156131 0.546609 0.702740 O\n0.799736 0.849530 0.649266 O\n0.200264 0.150470 0.350734 O\n0.150470 0.799736 0.950206 O\n0.849530 0.200264 0.049794 O\n",
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"volume": 158.73762216249952,
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"spacegroup": 87
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{
"id": "mp-720825",
"created_at": "2022-09-04T14:45:19.153860Z",
"structure_string": "Na6 P6 H24 O30\n1.0\n-7.878557 0.000000 0.000000\n-0.218416 -9.591830 0.000000\n3.026111 4.192817 9.588354\nNa P H O\n6 6 24 30\ndirect\n0.623599 0.908586 0.074482 Na\n0.376401 0.091414 0.925518 Na\n0.653755 0.254843 0.797800 Na\n0.346245 0.745157 0.202200 Na\n0.645827 0.069090 0.429438 Na\n0.354173 0.930910 0.570562 Na\n0.735690 0.888000 0.791601 P\n0.264310 0.112000 0.208399 P\n0.704812 0.747594 0.494352 P\n0.295188 0.252406 0.505648 P\n0.966247 0.008212 0.680843 P\n0.033753 0.991788 0.319157 P\n0.731932 0.409405 0.448232 H\n0.268068 0.590595 0.551768 H\n0.878666 0.301432 0.461499 H\n0.121334 0.698568 0.538501 H\n0.680890 0.602259 0.815698 H\n0.319110 0.397741 0.184302 H\n0.504378 0.493062 0.731608 H\n0.495622 0.506938 0.268392 H\n0.699831 0.648668 0.134754 H\n0.300169 0.351332 0.865246 H\n0.568939 0.600535 0.985296 H\n0.431061 0.399465 0.014704 H\n0.919583 0.406057 0.088655 H\n0.080417 0.593943 0.911345 H\n0.996800 0.248049 0.031831 H\n0.003200 0.751951 0.968169 H\n0.688627 0.222548 0.214122 H\n0.311373 0.777452 0.785878 H\n0.742629 0.213412 0.082277 H\n0.257371 0.786588 0.917723 H\n0.864333 0.583864 0.295213 H\n0.135667 0.416136 0.704787 H\n0.000524 0.680110 0.268027 H\n0.999476 0.319890 0.731973 H\n0.691963 0.744672 0.639252 O\n0.308037 0.255328 0.360748 O\n0.897500 0.844507 0.545264 O\n0.102500 0.155493 0.454736 O\n0.922803 0.965956 0.800838 O\n0.077197 0.034044 0.199162 O\n0.594298 0.995609 0.786939 O\n0.405702 0.004391 0.213061 O\n0.774763 0.819402 0.897286 O\n0.225237 0.180598 0.102714 O\n0.724446 0.586378 0.403482 O\n0.275554 0.413622 0.596518 O\n0.561625 0.831738 0.439290 O\n0.438375 0.168262 0.560710 O\n0.853768 0.130212 0.658093 O\n0.146232 0.869788 0.341907 O\n0.161946 0.028761 0.711825 O\n0.838054 0.971239 0.288175 O\n0.750066 0.302278 0.431647 O\n0.249934 0.697722 0.568353 O\n0.619435 0.507348 0.802729 O\n0.380565 0.492652 0.197271 O\n0.583192 0.668322 0.083709 O\n0.416808 0.331678 0.916291 O\n0.887812 0.299501 0.017769 O\n0.112188 0.700499 0.982231 O\n0.651401 0.175299 0.111676 O\n0.348599 0.824701 0.888324 O\n0.917201 0.586859 0.223544 O\n0.082799 0.413141 0.776456 O\n",
"nsites": 66,
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"elements": [
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"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.8974177528125442,
"density_atomic": 0.091086019041423,
"volume": 724.5897964866082,
"volume_molar": 6.611487496518346,
"formula_full": "Na6 P6 H24 O30",
"formula_reduced": "NaPH4O5",
"formula_anonymous": "ABC4D5",
"energy": -394.42357171,
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"total_magnetization": 8.83e-05,
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"updated_at": "2021-11-28T01:37:04.750000Z",
"spacegroup": 2
},
{
"id": "mp-755479",
"created_at": "2022-09-04T14:45:19.156532Z",
"structure_string": "Li2 Fe4 O3 F8\n1.0\n5.081466 0.000000 0.000000\n-0.776170 6.632717 0.000000\n-1.861436 -2.425204 6.142196\nLi Fe O F\n2 4 3 8\ndirect\n0.663365 0.179202 0.391064 Li\n0.336635 0.820798 0.608936 Li\n0.909285 0.249762 0.971797 Fe\n0.344591 0.377827 0.759078 Fe\n0.655409 0.622173 0.240922 Fe\n0.090715 0.750238 0.028203 Fe\n0.000000 0.000000 0.000000 O\n0.735672 0.528156 0.949805 O\n0.264328 0.471844 0.050195 O\n0.486364 0.116274 0.801255 F\n0.946216 0.203791 0.661739 F\n0.372188 0.288701 0.478030 F\n0.803886 0.357895 0.254585 F\n0.196114 0.642105 0.745415 F\n0.627812 0.711299 0.521970 F\n0.053784 0.796209 0.338261 F\n0.513636 0.883726 0.198745 F\n",
"nsites": 17,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.5072941929542116,
"density_atomic": 0.08211920928185781,
"volume": 207.01611898929627,
"volume_molar": 7.333412989073242,
"formula_full": "Li2 Fe4 O3 F8",
"formula_reduced": "Li2Fe4O3F8",
"formula_anonymous": "A2B3C4D8",
"energy": -109.23701097,
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"updated_at": "2021-11-28T01:36:56.254000Z",
"spacegroup": 2
},
{
"id": "mp-1078548",
"created_at": "2022-09-04T14:45:19.159342Z",
"structure_string": "Mg7 Ti1\n1.0\n0.000000 4.439569 4.439569\n4.439569 0.000000 4.439569\n4.439569 4.439569 0.000000\nMg Ti\n7 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 8,
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"elements": [
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"Ti"
],
"chemical_system": "Mg-Ti",
"density": 2.068507734480809,
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"volume": 175.00579357891286,
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"formula_full": "Mg7 Ti1",
"formula_reduced": "Mg7Ti",
"formula_anonymous": "AB7",
"energy": -18.41639286,
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"updated_at": "2021-11-28T01:37:05.995000Z",
"spacegroup": 225
},
{
"id": "mp-1191066",
"created_at": "2022-09-04T14:45:19.166742Z",
"structure_string": "La6 Ir2 O14\n1.0\n3.769405 -5.623397 0.000000\n3.769405 5.623397 0.000000\n0.000000 0.000000 7.659721\nLa Ir O\n6 2 14\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.534195 0.091380 0.250000 La\n0.908620 0.465805 0.750000 La\n0.465805 0.908620 0.750000 La\n0.091380 0.534195 0.250000 La\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.442939 0.191883 0.541634 O\n0.808117 0.557061 0.458366 O\n0.442939 0.191883 0.958366 O\n0.808117 0.557061 0.041634 O\n0.557061 0.808117 0.458366 O\n0.191883 0.442939 0.541634 O\n0.557061 0.808117 0.041634 O\n0.191883 0.442939 0.958366 O\n0.160807 0.899968 0.250000 O\n0.100032 0.839193 0.750000 O\n0.839193 0.100032 0.750000 O\n0.899968 0.160807 0.250000 O\n0.412722 0.412722 0.250000 O\n0.587278 0.587278 0.750000 O\n",
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"elements": [
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],
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"density": 7.373220493333009,
"density_atomic": 0.0677498264341153,
"volume": 324.72407912947716,
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"formula_full": "La6 Ir2 O14",
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"formula_anonymous": "AB3C7",
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"spacegroup": 63
},
{
"id": "mp-1196027",
"created_at": "2022-09-04T14:45:19.173825Z",
"structure_string": "Na4 Fe2 H16 S4 O24\n1.0\n8.279478 0.000000 0.000000\n0.000000 5.614731 0.000000\n0.000000 2.046116 11.158864\nNa Fe H S O\n4 2 16 4 24\ndirect\n0.069786 0.369290 0.362486 Na\n0.569786 0.630710 0.137514 Na\n0.930214 0.630710 0.637514 Na\n0.430214 0.369290 0.862486 Na\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.139970 0.726026 0.158727 H\n0.639970 0.273974 0.341273 H\n0.860030 0.273974 0.841273 H\n0.360030 0.726026 0.658727 H\n0.948431 0.729070 0.186496 H\n0.448431 0.270930 0.313504 H\n0.051569 0.270930 0.813504 H\n0.551569 0.729070 0.686496 H\n0.200823 0.821474 0.851497 H\n0.700823 0.178526 0.648503 H\n0.799177 0.178526 0.148503 H\n0.299177 0.821474 0.351497 H\n0.284818 0.736649 0.973921 H\n0.784818 0.263351 0.526079 H\n0.715182 0.263351 0.026079 H\n0.215182 0.736649 0.473921 H\n0.287567 0.126914 0.134614 S\n0.787567 0.873086 0.365386 S\n0.712433 0.873086 0.865386 S\n0.212433 0.126914 0.634614 S\n0.129277 0.187430 0.073045 O\n0.629277 0.812570 0.426955 O\n0.870723 0.812570 0.926955 O\n0.370723 0.187430 0.573045 O\n0.416424 0.287630 0.076474 O\n0.916424 0.712370 0.423526 O\n0.583576 0.712370 0.923526 O\n0.083576 0.287630 0.576474 O\n0.323332 0.866397 0.128493 O\n0.823332 0.133603 0.371507 O\n0.676668 0.133603 0.871507 O\n0.176668 0.866397 0.628493 O\n0.274048 0.145857 0.265061 O\n0.774048 0.854143 0.234939 O\n0.725952 0.854143 0.734939 O\n0.225952 0.145857 0.765061 O\n0.039179 0.626824 0.166479 O\n0.539179 0.373176 0.333521 O\n0.960821 0.373176 0.833521 O\n0.460821 0.626824 0.666479 O\n0.220718 0.674706 0.912982 O\n0.720718 0.325294 0.587018 O\n0.779282 0.325294 0.087018 O\n0.279282 0.674706 0.412982 O\n",
"nsites": 50,
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"elements": [
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],
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"density_atomic": 0.09638692138857916,
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"formula_full": "Na4 Fe2 H16 S4 O24",
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"energy": -295.93010569,
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"spacegroup": 14
},
{
"id": "mp-849265",
"created_at": "2022-09-04T14:45:19.183825Z",
"structure_string": "Li8 Sb8 P16 O56\n1.0\n16.885070 0.000000 0.000000\n0.000000 8.427323 0.000000\n0.000000 0.336808 8.525623\nLi Sb P O\n8 8 16 56\ndirect\n0.947161 0.693534 0.241546 Li\n0.552839 0.693534 0.741546 Li\n0.252124 0.841588 0.192524 Li\n0.247876 0.841588 0.692524 Li\n0.752124 0.158412 0.307476 Li\n0.747876 0.158412 0.807476 Li\n0.447161 0.306466 0.258454 Li\n0.052839 0.306466 0.758454 Li\n0.374858 0.649908 0.463585 Sb\n0.125142 0.649908 0.963585 Sb\n0.634858 0.860085 0.040800 Sb\n0.865142 0.860085 0.540800 Sb\n0.134858 0.139915 0.459200 Sb\n0.365142 0.139915 0.959200 Sb\n0.874858 0.350092 0.036415 Sb\n0.625142 0.350092 0.536415 Sb\n0.322709 0.528829 0.079559 P\n0.177291 0.528829 0.579559 P\n0.573709 0.744825 0.417030 P\n0.926291 0.744825 0.917030 P\n0.083781 0.753972 0.362893 P\n0.416219 0.753972 0.862893 P\n0.820952 0.955420 0.099654 P\n0.679048 0.955420 0.599654 P\n0.320952 0.044580 0.400346 P\n0.179048 0.044580 0.900346 P\n0.583781 0.246028 0.137107 P\n0.916219 0.246028 0.637107 P\n0.073709 0.255175 0.082970 P\n0.426291 0.255175 0.582970 P\n0.822709 0.471171 0.420441 P\n0.677291 0.471171 0.920441 P\n0.242888 0.529851 0.997164 O\n0.257112 0.529851 0.497164 O\n0.920275 0.593546 0.025123 O\n0.579725 0.593546 0.525123 O\n0.108997 0.594475 0.462283 O\n0.391003 0.594475 0.962283 O\n0.321307 0.642431 0.216627 O\n0.178693 0.642431 0.716627 O\n0.853826 0.640333 0.378773 O\n0.646174 0.640333 0.878773 O\n0.067498 0.686477 0.199413 O\n0.432502 0.686477 0.699413 O\n0.634454 0.756695 0.282967 O\n0.865546 0.756695 0.782967 O\n0.489289 0.778231 0.363685 O\n0.010711 0.778231 0.863685 O\n0.005507 0.811737 0.426602 O\n0.494493 0.811737 0.926602 O\n0.755324 0.832495 0.065397 O\n0.744676 0.832495 0.565397 O\n0.152855 0.874572 0.362454 O\n0.347145 0.874572 0.862454 O\n0.904135 0.876500 0.049358 O\n0.309025 0.893144 0.504004 O\n0.595865 0.876500 0.549358 O\n0.190975 0.893144 0.004004 O\n0.828325 0.990375 0.272575 O\n0.671675 0.990375 0.772575 O\n0.328325 0.009625 0.227425 O\n0.171675 0.009625 0.727425 O\n0.809025 0.106856 0.995996 O\n0.404135 0.123500 0.450642 O\n0.690975 0.106856 0.495996 O\n0.095865 0.123500 0.950642 O\n0.652855 0.125428 0.137546 O\n0.847145 0.125428 0.637546 O\n0.255324 0.167505 0.434603 O\n0.244676 0.167505 0.934603 O\n0.505507 0.188263 0.073398 O\n0.994493 0.188263 0.573398 O\n0.989289 0.221769 0.136315 O\n0.510711 0.221769 0.636315 O\n0.134454 0.243305 0.217033 O\n0.365546 0.243305 0.717033 O\n0.567498 0.313523 0.300587 O\n0.932502 0.313523 0.800587 O\n0.353826 0.359667 0.121227 O\n0.146174 0.359667 0.621227 O\n0.821307 0.357569 0.283373 O\n0.678693 0.357569 0.783373 O\n0.608997 0.405525 0.037717 O\n0.891003 0.405525 0.537717 O\n0.420275 0.406454 0.474877 O\n0.079725 0.406454 0.974877 O\n0.742888 0.470149 0.502836 O\n0.757112 0.470149 0.002836 O\n",
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"elements": [
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"formula_full": "Li8 Sb8 P16 O56",
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},
{
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