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{
"id": "mp-1197679",
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"structure_string": "Na8 Se8 O24\n1.0\n2.951565 11.334265 0.000000\n-2.951565 11.334265 0.000000\n0.000000 2.141485 10.266653\nNa Se O\n8 8 24\ndirect\n0.081568 0.518527 0.216117 Na\n0.481473 0.918432 0.283883 Na\n0.918432 0.481473 0.783883 Na\n0.518527 0.081568 0.716117 Na\n0.849573 0.398571 0.166085 Na\n0.601429 0.150427 0.333915 Na\n0.150427 0.601429 0.833915 Na\n0.398571 0.849573 0.666085 Na\n0.945955 0.388218 0.457754 Se\n0.611782 0.054045 0.042246 Se\n0.054045 0.611782 0.542246 Se\n0.388218 0.945955 0.957754 Se\n0.170248 0.721306 0.114394 Se\n0.278694 0.829752 0.385606 Se\n0.829752 0.278694 0.885606 Se\n0.721306 0.170248 0.614394 Se\n0.775993 0.595350 0.565036 O\n0.404650 0.224007 0.934964 O\n0.224007 0.404650 0.434964 O\n0.595350 0.775993 0.065036 O\n0.231391 0.166200 0.476840 O\n0.833800 0.768609 0.023160 O\n0.768609 0.833800 0.523160 O\n0.166200 0.231391 0.976840 O\n0.881855 0.517433 0.307895 O\n0.482567 0.118145 0.192105 O\n0.118145 0.482567 0.692105 O\n0.517433 0.881855 0.807895 O\n0.105379 0.789195 0.958569 O\n0.210805 0.894621 0.541431 O\n0.894621 0.210805 0.041431 O\n0.789195 0.105379 0.458569 O\n0.954696 0.832027 0.211986 O\n0.167973 0.045304 0.288014 O\n0.045304 0.167973 0.788014 O\n0.832027 0.954696 0.711986 O\n0.421896 0.426928 0.143903 O\n0.573072 0.578104 0.356097 O\n0.578104 0.573072 0.856097 O\n0.426928 0.421896 0.643903 O\n",
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{
"id": "mp-1190687",
"created_at": "2022-09-04T14:46:37.668476Z",
"structure_string": "Cs4 Li8 Cl12\n1.0\n6.885769 0.000000 0.000000\n0.000000 7.473551 0.000000\n0.000000 0.000000 12.595919\nCs Li Cl\n4 8 12\ndirect\n0.750000 0.806885 0.000000 Cs\n0.250000 0.693115 0.500000 Cs\n0.250000 0.193115 0.000000 Cs\n0.750000 0.306885 0.500000 Cs\n0.739055 0.350709 0.185900 Li\n0.239055 0.149291 0.314100 Li\n0.260945 0.149291 0.685900 Li\n0.760945 0.350709 0.814100 Li\n0.260945 0.649291 0.814100 Li\n0.760945 0.850709 0.685900 Li\n0.739055 0.850709 0.314100 Li\n0.239055 0.649291 0.185900 Li\n0.558239 0.100147 0.246738 Cl\n0.058239 0.399853 0.253262 Cl\n0.441761 0.399853 0.746738 Cl\n0.941761 0.100147 0.753262 Cl\n0.441761 0.899853 0.753262 Cl\n0.941761 0.600147 0.746738 Cl\n0.558239 0.600147 0.253262 Cl\n0.058239 0.899853 0.246738 Cl\n0.750000 0.314970 0.000000 Cl\n0.250000 0.185030 0.500000 Cl\n0.250000 0.685030 0.000000 Cl\n0.750000 0.814970 0.500000 Cl\n",
"nsites": 24,
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"formula_full": "Cs4 Li8 Cl12",
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{
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"structure_string": "Y1 Ni1 P1\n1.0\n0.000000 2.985563 2.985563\n2.985563 0.000000 2.985563\n2.985563 2.985563 0.000000\nY Ni P\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 P\n",
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},
{
"id": "mp-558544",
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"structure_string": "Mo1 S2\n1.0\n6.392006 -1.594889 0.000000\n6.392006 1.594889 0.000000\n5.994060 0.000000 2.733615\nMo S\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.248851 0.248851 0.248851 S\n0.751149 0.751149 0.751149 S\n",
"nsites": 3,
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"elements": [
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"formula_full": "Mo1 S2",
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{
"id": "mp-1661801",
"created_at": "2022-09-04T14:46:37.704074Z",
"structure_string": "Li3 Mn8 O4 F12\n1.0\n-0.015825 -3.234331 5.285194\n2.083574 -2.812636 -5.398735\n8.582820 5.859941 -0.033918\nLi Mn O F\n3 8 4 12\ndirect\n0.999925 0.999981 0.999988 Li\n0.614093 0.802603 0.421794 Li\n0.385762 0.197365 0.578252 Li\n0.500075 0.499981 0.999978 Mn\n0.000172 0.499999 0.999844 Mn\n0.001861 0.259425 0.245546 Mn\n0.998492 0.740664 0.754549 Mn\n0.011266 0.752646 0.275186 Mn\n0.988707 0.247607 0.724800 Mn\n0.503302 0.256438 0.248945 Mn\n0.496693 0.743547 0.750944 Mn\n0.249730 0.360335 0.107902 O\n0.750300 0.639578 0.892203 O\n0.758526 0.417908 0.128373 O\n0.241820 0.582033 0.871694 O\n0.739257 0.112650 0.358810 F\n0.260647 0.887372 0.641170 F\n0.247278 0.122982 0.376765 F\n0.752696 0.876992 0.623268 F\n0.231199 0.888157 0.134440 F\n0.796826 0.903126 0.134523 F\n0.768697 0.111837 0.865574 F\n0.203008 0.096840 0.865489 F\n0.732097 0.609932 0.371732 F\n0.245392 0.604316 0.364321 F\n0.267811 0.390014 0.628240 F\n0.754370 0.395671 0.635671 F\n",
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"volume": 341.2530735689321,
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"formula_full": "Li3 Mn8 O4 F12",
"formula_reduced": "Li3Mn8(OF3)4",
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"energy": -194.03406544,
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"spacegroup": 2
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{
"id": "mp-1226770",
"created_at": "2022-09-04T14:46:37.706034Z",
"structure_string": "Cd1 In4 Te1 As4\n1.0\n-2.072862 2.072862 14.457976\n2.072862 -2.072862 14.457976\n2.072862 2.072862 -14.457976\nCd In Te As\n1 4 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.393659 0.393659 0.000000 In\n0.801030 0.801030 0.000000 In\n0.198970 0.198970 0.000000 In\n0.606341 0.606341 0.000000 In\n0.500000 0.500000 0.000000 Te\n0.898083 0.898083 0.000000 As\n0.296703 0.296703 0.000000 As\n0.703297 0.703297 0.000000 As\n0.101917 0.101917 0.000000 As\n",
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"density": 6.6756415918833545,
"density_atomic": 0.040243127911150096,
"volume": 248.48963087755703,
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{
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"structure_string": "Li5 Ni3 O5 F3\n1.0\n0.041378 4.466563 4.009311\n4.082959 -0.006328 4.057555\n4.013149 4.446945 0.062444\nLi Ni O F\n5 3 5 3\ndirect\n0.501069 0.000316 0.000582 Li\n0.996552 0.005846 0.006561 Li\n0.997800 0.485750 0.014433 Li\n0.990318 0.010199 0.489535 Li\n0.508640 0.492332 0.495407 Li\n0.506503 0.005628 0.494903 Ni\n0.519184 0.484839 0.015233 Ni\n0.000149 0.500929 0.498884 Ni\n0.747959 0.254312 0.245946 O\n0.261940 0.258989 0.274473 O\n0.758632 0.285064 0.744255 O\n0.243028 0.715631 0.253923 O\n0.734892 0.741458 0.724615 O\n0.278591 0.223293 0.788106 F\n0.722826 0.776186 0.213636 F\n0.231917 0.759231 0.739509 F\n",
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"formula_full": "Li5 Ni3 O5 F3",
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{
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"structure_string": "Al8 O12\n1.0\n8.370932 0.000000 0.000000\n0.000000 5.379876 0.000000\n0.000000 2.600348 4.827543\nAl O\n8 12\ndirect\n0.457489 0.051774 0.732647 Al\n0.042511 0.051774 0.232647 Al\n0.156340 0.464216 0.740372 Al\n0.656340 0.535784 0.759628 Al\n0.343660 0.464216 0.240372 Al\n0.843660 0.535784 0.259628 Al\n0.957489 0.948226 0.767353 Al\n0.542511 0.948226 0.267353 Al\n0.391190 0.824540 0.105661 O\n0.794734 0.681013 0.900342 O\n0.108810 0.824540 0.605661 O\n0.019124 0.750319 0.171208 O\n0.519124 0.249681 0.328792 O\n0.705266 0.681013 0.400342 O\n0.294734 0.318987 0.599658 O\n0.480876 0.750319 0.671208 O\n0.980876 0.249681 0.828792 O\n0.891190 0.175460 0.394339 O\n0.205266 0.318987 0.099658 O\n0.608810 0.175460 0.894339 O\n",
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"formula_full": "Al8 O12",
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{
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"structure_string": "La2 P6 H6 W2 O18\n1.0\n7.539223 0.363130 -1.091538\n-2.527715 8.252870 -3.803003\n0.008543 -1.403643 8.472329\nLa P H W O\n2 6 6 2 18\ndirect\n0.294792 0.636414 0.135598 La\n0.705194 0.363523 0.864364 La\n0.151884 0.259220 0.713415 P\n0.848132 0.740747 0.286536 P\n0.526641 0.119494 0.316179 P\n0.473379 0.880481 0.683742 P\n0.008528 0.305536 0.199090 P\n0.991426 0.694508 0.801000 P\n0.071034 0.457893 0.390200 H\n0.928939 0.542134 0.609904 H\n0.696131 0.131864 0.257112 H\n0.303890 0.868453 0.742903 H\n0.132609 0.225163 0.530238 H\n0.867481 0.774776 0.469724 H\n0.766607 0.917989 0.069467 W\n0.233323 0.082078 0.930667 W\n0.824452 0.295147 0.092711 O\n0.175486 0.704926 0.907424 O\n0.170952 0.322943 0.111926 O\n0.828989 0.677139 0.888119 O\n0.997565 0.144963 0.209723 O\n0.002457 0.855049 0.790260 O\n0.403841 0.157167 0.193331 O\n0.596028 0.842918 0.806815 O\n0.592626 0.267169 0.529736 O\n0.407226 0.732723 0.470310 O\n0.990218 0.645242 0.196043 O\n0.009735 0.354578 0.803787 O\n0.125667 0.081871 0.688374 O\n0.874467 0.918037 0.311604 O\n0.648753 0.614533 0.153466 O\n0.351235 0.385438 0.846541 O\n0.461967 0.932818 0.261701 O\n0.538348 0.067064 0.737988 O\n",
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{
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"created_at": "2022-09-04T14:46:37.788353Z",
"structure_string": "Li4 Yb4 Sb4\n1.0\n4.663346 0.000000 0.000000\n0.000000 7.661791 0.000000\n0.000000 0.000000 8.257367\nLi Yb Sb\n4 4 4\ndirect\n0.250000 0.156659 0.925625 Li\n0.250000 0.656659 0.574375 Li\n0.750000 0.843341 0.074375 Li\n0.750000 0.343341 0.425625 Li\n0.250000 0.007052 0.293437 Yb\n0.250000 0.507052 0.206563 Yb\n0.750000 0.992948 0.706563 Yb\n0.750000 0.492948 0.793437 Yb\n0.250000 0.269778 0.596617 Sb\n0.250000 0.769778 0.903383 Sb\n0.750000 0.730222 0.403383 Sb\n0.750000 0.230222 0.096617 Sb\n",
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"volume": 295.0322747382938,
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"formula_full": "Li4 Yb4 Sb4",
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{
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"created_at": "2022-09-04T14:47:00.356461Z",
"structure_string": "K16 Ti8 C32 O92\n1.0\n-11.303239 0.000000 2.683848\n-0.141299 0.000000 -14.063123\n0.000000 -14.506134 0.000000\nK Ti C O\n16 8 32 92\ndirect\n0.715700 0.126954 0.895674 K\n0.284300 0.373046 0.395674 K\n0.284300 0.873046 0.104326 K\n0.715700 0.626954 0.604326 K\n0.506141 0.048629 0.639640 K\n0.493859 0.451371 0.139640 K\n0.493859 0.951371 0.360360 K\n0.506141 0.548629 0.860360 K\n0.968097 0.788178 0.794503 K\n0.031903 0.711822 0.294503 K\n0.031903 0.211822 0.205497 K\n0.968097 0.288178 0.705497 K\n0.848501 0.081597 0.452518 K\n0.151499 0.418403 0.952518 K\n0.151499 0.918403 0.547482 K\n0.848501 0.581597 0.047482 K\n0.392446 0.110160 0.902191 Ti\n0.607554 0.389840 0.402191 Ti\n0.607554 0.889840 0.097809 Ti\n0.392446 0.610160 0.597809 Ti\n0.505738 0.903919 0.866277 Ti\n0.494262 0.596081 0.366277 Ti\n0.494262 0.096081 0.133723 Ti\n0.505738 0.403919 0.633723 Ti\n0.388015 0.309442 0.951278 C\n0.611985 0.190558 0.451278 C\n0.611985 0.690558 0.048722 C\n0.388015 0.809442 0.548722 C\n0.256291 0.314070 0.626526 C\n0.743709 0.185930 0.126526 C\n0.743709 0.685930 0.373474 C\n0.256291 0.814070 0.873474 C\n0.716146 0.383946 0.732348 C\n0.283854 0.116054 0.232348 C\n0.283854 0.616054 0.267652 C\n0.716146 0.883946 0.767652 C\n0.658175 0.277690 0.700142 C\n0.341825 0.222310 0.200142 C\n0.341825 0.722310 0.299858 C\n0.658175 0.777690 0.799858 C\n0.279122 0.337082 0.731021 C\n0.720878 0.162918 0.231021 C\n0.720878 0.662918 0.268979 C\n0.279122 0.837082 0.768979 C\n0.160741 0.024202 0.827628 C\n0.839259 0.475798 0.327628 C\n0.839259 0.975798 0.172372 C\n0.160741 0.524202 0.672372 C\n0.517610 0.811016 0.575619 C\n0.482390 0.688984 0.075619 C\n0.482390 0.188984 0.424381 C\n0.517610 0.311016 0.924381 C\n0.231549 0.076035 0.742960 C\n0.768451 0.423965 0.242960 C\n0.768451 0.923965 0.257040 C\n0.231549 0.576035 0.757040 C\n0.389711 0.869120 0.750569 O\n0.610289 0.630880 0.250569 O\n0.610289 0.130880 0.249431 O\n0.389711 0.369120 0.749431 O\n0.484672 0.029789 0.854071 O\n0.515328 0.470211 0.354071 O\n0.515328 0.970211 0.145928 O\n0.484672 0.529789 0.645929 O\n0.352920 0.835187 0.923351 O\n0.647080 0.664813 0.423351 O\n0.647080 0.164813 0.076649 O\n0.352920 0.335187 0.576649 O\n0.559281 0.772524 0.841526 O\n0.440719 0.727476 0.341526 O\n0.440719 0.227476 0.158474 O\n0.559281 0.272524 0.658474 O\n0.649603 0.945445 0.782790 O\n0.350397 0.554555 0.282790 O\n0.350397 0.054555 0.217210 O\n0.649603 0.445445 0.717210 O\n0.530526 0.226566 0.893258 O\n0.469474 0.273434 0.393258 O\n0.469474 0.773434 0.106742 O\n0.530526 0.726566 0.606742 O\n0.227506 0.027552 0.900706 O\n0.772494 0.472448 0.400706 O\n0.772494 0.972448 0.099294 O\n0.227506 0.527552 0.599294 O\n0.335606 0.124193 0.765716 O\n0.664394 0.375807 0.265716 O\n0.664394 0.875807 0.234284 O\n0.335606 0.624193 0.734284 O\n0.318066 0.225777 0.940507 O\n0.681934 0.274223 0.440507 O\n0.681934 0.774223 0.059493 O\n0.318066 0.725777 0.559493 O\n0.413428 0.079665 0.024671 O\n0.586572 0.420335 0.524671 O\n0.586572 0.920335 0.975329 O\n0.413428 0.579665 0.475329 O\n0.194415 0.328595 0.785378 O\n0.805585 0.171405 0.285378 O\n0.805585 0.671405 0.214622 O\n0.194415 0.828595 0.714622 O\n0.816271 0.403079 0.765867 O\n0.183729 0.096921 0.265867 O\n0.183729 0.596921 0.234133 O\n0.816271 0.903079 0.734133 O\n0.708309 0.209288 0.714594 O\n0.291691 0.290712 0.214594 O\n0.291691 0.790712 0.285406 O\n0.708309 0.709288 0.785406 O\n0.055946 0.483098 0.677986 O\n0.944054 0.016902 0.177986 O\n0.944054 0.516902 0.322014 O\n0.055946 0.983098 0.822014 O\n0.156406 0.284168 0.594946 O\n0.843594 0.215832 0.094946 O\n0.843594 0.715832 0.405054 O\n0.156406 0.784168 0.905054 O\n0.361758 0.385274 0.981051 O\n0.638242 0.114726 0.481051 O\n0.638242 0.614726 0.018949 O\n0.361758 0.885274 0.518949 O\n0.596048 0.385347 0.933147 O\n0.403952 0.114653 0.433147 O\n0.403952 0.614653 0.066853 O\n0.596048 0.885347 0.566853 O\n0.190024 0.065595 0.663792 O\n0.809976 0.434405 0.163792 O\n0.809976 0.934405 0.336208 O\n0.190024 0.565595 0.836208 O\n0.970632 0.099270 0.964539 O\n0.029368 0.400730 0.464539 O\n0.029368 0.900730 0.035461 O\n0.970632 0.599270 0.535461 O\n0.052484 0.162133 0.995370 O\n0.947516 0.337867 0.495370 O\n0.947516 0.837867 0.004630 O\n0.052484 0.662133 0.504630 O\n0.935694 0.070156 0.659267 O\n0.064306 0.429844 0.159267 O\n0.064306 0.929844 0.340733 O\n0.935694 0.570156 0.840733 O\n0.896747 0.323310 0.925504 O\n0.103253 0.176690 0.425504 O\n0.103253 0.676690 0.074496 O\n0.896747 0.823310 0.574496 O\n0.150500 0.114726 0.459893 O\n0.849500 0.385274 0.959893 O\n0.849500 0.885274 0.540107 O\n0.150500 0.614726 0.040107 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"K",
"Ti",
"C",
"O"
],
"chemical_system": "C-K-O-Ti",
"density": 2.0581241765064964,
"density_atomic": 0.06403103039522304,
"volume": 2311.3793279053866,
"volume_molar": 9.405034907027321,
"formula_full": "K16 Ti8 C32 O92",
"formula_reduced": "K4Ti2C8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1051.07573811,
"energy_per_atom": -7.101863095337838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1036.26373811,
"band_gap": 0.6403000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.479000Z",
"spacegroup": 14
},
{
"id": "mp-1023295",
"created_at": "2022-09-04T14:46:37.693506Z",
"structure_string": "Na2 Mg12 Al2\n1.0\n5.113317 0.000000 0.000000\n0.000000 6.390998 0.000000\n0.000000 0.000000 11.163324\nNa Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.166941 Na\n0.500000 0.000000 0.666941 Na\n0.500000 0.252014 0.416673 Mg\n0.500000 0.747986 0.416673 Mg\n0.000000 0.755454 0.083930 Mg\n0.000000 0.244546 0.083930 Mg\n0.000000 0.000000 0.331467 Mg\n0.000000 0.500000 0.335135 Mg\n0.500000 0.752014 0.916673 Mg\n0.500000 0.247986 0.916673 Mg\n0.000000 0.255454 0.583930 Mg\n0.000000 0.744546 0.583930 Mg\n0.000000 0.500000 0.831467 Mg\n0.000000 0.000000 0.835135 Mg\n0.500000 0.000000 0.165245 Al\n0.500000 0.500000 0.665245 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Na",
"density": 1.782500878364469,
"density_atomic": 0.04385862919617624,
"volume": 364.8084833758311,
"volume_molar": 13.73080023332109,
"formula_full": "Na2 Mg12 Al2",
"formula_reduced": "NaMg6Al",
"formula_anonymous": "ABC6",
"energy": -28.2598697,
"energy_per_atom": -1.76624185625,
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"energy_uncorrected": -28.2598697,
"band_gap": 0.0,
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"total_magnetization": 0.0018947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.822000Z",
"spacegroup": 38
}
]
}