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{
"id": "mp-773088",
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"structure_string": "V6 Fe4 Cu2 O24\n1.0\n6.701194 0.000000 0.000000\n-1.747311 8.050031 0.000000\n-2.189841 -3.487511 9.098792\nV Fe Cu O\n6 4 2 24\ndirect\n0.229208 0.167672 0.764698 V\n0.409892 0.225047 0.378625 V\n0.880064 0.398324 0.166810 V\n0.119936 0.601676 0.833190 V\n0.590108 0.774953 0.621375 V\n0.770792 0.832328 0.235302 V\n0.952235 0.294558 0.484596 Fe\n0.622532 0.562017 0.894092 Fe\n0.377468 0.437983 0.105908 Fe\n0.047765 0.705442 0.515404 Fe\n0.748662 0.235589 0.734461 Cu\n0.251338 0.764411 0.265539 Cu\n0.820877 0.052398 0.325513 O\n0.227534 0.205298 0.941329 O\n0.999721 0.230820 0.675839 O\n0.322084 0.996797 0.281471 O\n0.494359 0.282555 0.767471 O\n0.661445 0.278581 0.506795 O\n0.840738 0.189834 0.077111 O\n0.868108 0.481908 0.847593 O\n0.235000 0.281731 0.476261 O\n0.919984 0.438651 0.357517 O\n0.335676 0.531272 0.920704 O\n0.425496 0.337541 0.256360 O\n0.574504 0.662459 0.743640 O\n0.664324 0.468728 0.079296 O\n0.080016 0.561349 0.642483 O\n0.765000 0.718269 0.523739 O\n0.131892 0.518092 0.152407 O\n0.159262 0.810166 0.922889 O\n0.338555 0.721419 0.493205 O\n0.505641 0.717445 0.232529 O\n0.677916 0.003203 0.718529 O\n0.000279 0.769180 0.324161 O\n0.772466 0.794702 0.058671 O\n0.179123 0.947602 0.674487 O\n",
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{
"id": "mp-1174139",
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.905679 0.000000 0.000000\n-1.437448 6.374047 0.000000\n-0.261754 -1.968714 9.625937\nLi Mn Co O\n6 2 2 10\ndirect\n0.812354 0.617772 0.398763 Li\n0.000000 0.000000 0.000000 Li\n0.390706 0.804815 0.208826 Li\n0.609294 0.195185 0.791174 Li\n0.187646 0.382228 0.601237 Li\n0.500000 0.000000 0.500000 Li\n0.915137 0.810094 0.694401 Mn\n0.084863 0.189906 0.305599 Mn\n0.306783 0.596165 0.898156 Co\n0.693217 0.403835 0.101844 Co\n0.354499 0.708014 0.568280 O\n0.537044 0.114643 0.165670 O\n0.957175 0.920596 0.343777 O\n0.167131 0.309758 0.962290 O\n0.786851 0.516853 0.755970 O\n0.213149 0.483147 0.244030 O\n0.462956 0.885357 0.834330 O\n0.832869 0.690242 0.037710 O\n0.042825 0.079404 0.656223 O\n0.645501 0.291986 0.431720 O\n",
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"elements": [
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"formula_full": "Li6 Mn2 Co2 O10",
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{
"id": "mp-1017564",
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"structure_string": "Eu2 O3\n1.0\n3.794215 -0.000084 -0.000005\n-1.897180 3.286012 0.000000\n-0.000009 -0.000005 5.985968\nEu O\n2 3\ndirect\n0.666650 0.333325 0.755363 Eu\n0.333350 0.666675 0.244637 Eu\n0.000000 0.000000 0.000000 O\n0.666658 0.333329 0.351258 O\n0.333342 0.666671 0.648742 O\n",
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"density": 7.830342818285772,
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{
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"structure_string": "Os2 N4\n1.0\n2.701350 0.000000 0.000000\n0.000000 4.145828 0.000000\n0.000000 0.000000 4.953275\nOs N\n2 4\ndirect\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.500000 0.373410 0.904299 N\n0.500000 0.626590 0.095701 N\n0.000000 0.126590 0.404299 N\n0.000000 0.873410 0.595701 N\n",
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{
"id": "mp-1193493",
"created_at": "2022-09-04T14:44:53.380724Z",
"structure_string": "Sm4 Ga24 Pd2\n1.0\n6.069259 0.000000 0.000000\n0.000000 6.069259 0.000000\n0.000000 0.000000 15.702885\nSm Ga Pd\n4 24 2\ndirect\n0.500000 0.000000 0.250505 Sm\n0.000000 0.500000 0.250505 Sm\n0.000000 0.500000 0.749495 Sm\n0.500000 0.000000 0.749495 Sm\n0.000000 0.000000 0.187751 Ga\n0.500000 0.500000 0.187751 Ga\n0.500000 0.500000 0.812249 Ga\n0.000000 0.000000 0.812249 Ga\n0.000000 0.000000 0.343126 Ga\n0.500000 0.500000 0.343126 Ga\n0.500000 0.500000 0.656874 Ga\n0.000000 0.000000 0.656874 Ga\n0.250804 0.750804 0.910594 Ga\n0.750804 0.749196 0.910594 Ga\n0.249196 0.250804 0.910594 Ga\n0.749196 0.249196 0.910594 Ga\n0.249196 0.749196 0.089406 Ga\n0.749196 0.750804 0.089406 Ga\n0.250804 0.249196 0.089406 Ga\n0.750804 0.250804 0.089406 Ga\n0.328222 0.828222 0.429183 Ga\n0.828222 0.671778 0.429183 Ga\n0.171778 0.328222 0.429183 Ga\n0.671778 0.171778 0.429183 Ga\n0.171778 0.671778 0.570817 Ga\n0.671778 0.828222 0.570817 Ga\n0.328222 0.171778 0.570817 Ga\n0.828222 0.328222 0.570817 Ga\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n",
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"elements": [
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"volume": 578.4299770879458,
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"formula_full": "Sm4 Ga24 Pd2",
"formula_reduced": "Sm2Ga12Pd",
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{
"id": "mp-585323",
"created_at": "2022-09-04T14:44:53.103921Z",
"structure_string": "Cr8 P14 O48\n1.0\n10.121291 0.000000 0.000000\n-2.626160 9.912337 0.000000\n-3.918614 -4.575083 8.820009\nCr P O\n8 14 48\ndirect\n0.002081 0.386569 0.075829 Cr\n0.013164 0.169337 0.586872 Cr\n0.488124 0.336115 0.114748 Cr\n0.986836 0.830663 0.413128 Cr\n0.511876 0.663885 0.885252 Cr\n0.997919 0.613431 0.924171 Cr\n0.500062 0.895374 0.742528 Cr\n0.499938 0.104626 0.257472 Cr\n0.249900 0.391892 0.524023 P\n0.737166 0.964227 0.241998 P\n0.733396 0.178381 0.116491 P\n0.193606 0.625605 0.433570 P\n0.750100 0.608108 0.475977 P\n0.266604 0.821619 0.883509 P\n0.249996 0.458783 0.948294 P\n0.800707 0.059633 0.738892 P\n0.227565 0.220801 0.226652 P\n0.750004 0.541217 0.051706 P\n0.806394 0.374395 0.566430 P\n0.772435 0.779199 0.773348 P\n0.199293 0.940367 0.261108 P\n0.262834 0.035773 0.758002 P\n0.336518 0.174966 0.906741 O\n0.349252 0.433213 0.079771 O\n0.689810 0.660149 0.597818 O\n0.606030 0.504097 0.325162 O\n0.367681 0.593805 0.954024 O\n0.882087 0.974806 0.372479 O\n0.128826 0.788856 0.123946 O\n0.132264 0.679472 0.841688 O\n0.631674 0.276825 0.460381 O\n0.377332 0.018236 0.337297 O\n0.642367 0.063031 0.951782 O\n0.087718 0.698446 0.462388 O\n0.626037 0.994342 0.299460 O\n0.357633 0.936969 0.048218 O\n0.368326 0.723175 0.539619 O\n0.113349 0.257855 0.125949 O\n0.871174 0.211144 0.876054 O\n0.840984 0.439275 0.730334 O\n0.634447 0.780413 0.803475 O\n0.632319 0.406195 0.045976 O\n0.867736 0.320528 0.158312 O\n0.183969 0.892930 0.781990 O\n0.816031 0.107070 0.218010 O\n0.145839 0.931305 0.373224 O\n0.663482 0.825034 0.093259 O\n0.379850 0.781045 0.823980 O\n0.310190 0.339851 0.402182 O\n0.117913 0.025194 0.627521 O\n0.622668 0.981764 0.662703 O\n0.620150 0.218955 0.176020 O\n0.863684 0.943489 0.797064 O\n0.853804 0.753798 0.493172 O\n0.365553 0.219587 0.196525 O\n0.373963 0.005658 0.700540 O\n0.854161 0.068695 0.626776 O\n0.886651 0.742145 0.874051 O\n0.849951 0.520928 0.531193 O\n0.159016 0.560725 0.269666 O\n0.146196 0.246202 0.506828 O\n0.873639 0.500628 0.009988 O\n0.650748 0.566787 0.920229 O\n0.393970 0.495903 0.674838 O\n0.136316 0.056511 0.202936 O\n0.835796 0.678228 0.206475 O\n0.912282 0.301554 0.537612 O\n0.126361 0.499372 0.990012 O\n0.164204 0.321772 0.793525 O\n0.150049 0.479072 0.468807 O\n",
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"formula_full": "Cr8 P14 O48",
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{
"id": "mp-1106129",
"created_at": "2022-09-04T14:44:53.105100Z",
"structure_string": "Bi4 Te2 Br2 O9\n1.0\n5.570488 0.000000 0.000000\n0.000000 5.570488 0.000000\n0.000000 0.000000 9.816977\nBi Te Br O\n4 2 2 9\ndirect\n0.000000 0.500000 0.546611 Bi\n0.500000 0.000000 0.546611 Bi\n0.000000 0.000000 0.797788 Bi\n0.500000 0.500000 0.809785 Bi\n0.500000 0.500000 0.252111 Te\n0.000000 0.000000 0.300787 Te\n0.500000 0.000000 0.984358 Br\n0.000000 0.500000 0.984358 Br\n0.743837 0.743837 0.682228 O\n0.256163 0.256163 0.682228 O\n0.743837 0.256163 0.682228 O\n0.256163 0.743837 0.682228 O\n0.730622 0.730622 0.342538 O\n0.269378 0.269378 0.342538 O\n0.730622 0.269378 0.342538 O\n0.269378 0.730622 0.342538 O\n0.000000 0.000000 0.491816 O\n",
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"formula_full": "Bi4 Te2 Br2 O9",
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{
"id": "mp-754625",
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"structure_string": "Sr4 Ta4 N4 O8\n1.0\n4.048093 5.774498 0.000000\n-4.048093 5.774498 0.000000\n0.000000 0.004665 5.807191\nSr Ta N O\n4 4 4 8\ndirect\n0.747437 0.252563 0.000000 Sr\n0.252563 0.747437 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.751571 0.751571 0.026850 Ta\n0.248429 0.248429 0.973150 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.632739 0.632739 0.265457 N\n0.887093 0.887093 0.226802 N\n0.112907 0.112907 0.773198 N\n0.367261 0.367261 0.734543 N\n0.136820 0.136820 0.280940 O\n0.384320 0.384320 0.238155 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.615680 0.615680 0.761845 O\n0.863180 0.863180 0.719060 O\n0.249838 0.750162 0.500000 O\n0.750162 0.249838 0.500000 O\n",
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{
"id": "mp-754431",
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"structure_string": "Li3 Cr1 Ni2 O6\n1.0\n1.447221 6.434816 0.000000\n-1.447221 6.434816 0.000000\n0.000000 1.294782 5.661382\nLi Cr Ni O\n3 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.668744 0.668744 0.673542 Li\n0.331256 0.331256 0.326458 Li\n0.000000 0.000000 0.500000 Cr\n0.666247 0.666247 0.163146 Ni\n0.333753 0.333753 0.836854 Ni\n0.158036 0.158036 0.403834 O\n0.831283 0.831283 0.067129 O\n0.841964 0.841964 0.596166 O\n0.501917 0.501917 0.731741 O\n0.498083 0.498083 0.268259 O\n0.168717 0.168717 0.932871 O\n",
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{
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"elements": [
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],
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"density": 2.5739838292380472,
"density_atomic": 0.05028957782750824,
"volume": 159.07868678953247,
"volume_molar": 11.974928047031463,
"formula_full": "Na1 Te1 O6",
"formula_reduced": "NaTeO6",
"formula_anonymous": "ABC6",
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"energy_per_atom": -4.8306422325,
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"band_gap": 0.0,
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"total_magnetization": 5.0000037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.204000Z",
"spacegroup": 225
},
{
"id": "mp-1233549",
"created_at": "2022-09-04T14:44:53.636550Z",
"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.426595 3.081425 -2.187501\n4.427355 -3.154699 -2.369046\n0.552930 -0.172418 -8.411058\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.581381 0.411594 0.498075 K\n0.974103 0.489991 0.700402 Mg\n0.001589 0.480781 0.029885 Ni\n0.501245 0.031044 0.998043 Ni\n0.673904 0.825164 0.792981 H\n0.309692 0.294642 0.263066 H\n0.448475 0.463253 0.060366 H\n0.917680 0.890564 0.266648 Se\n0.135382 0.979995 0.695862 Se\n0.768483 0.749616 0.487865 O\n0.213672 0.255089 0.516194 O\n0.247334 0.794392 0.214695 O\n0.796373 0.221089 0.221600 O\n0.810197 0.175465 0.785537 O\n0.087499 0.834549 0.584269 O\n0.678834 0.674526 0.909686 O\n0.339484 0.337817 0.127733 O\n0.814196 0.794323 0.149571 O\n0.226814 0.286725 0.861854 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "H-K-Mg-Ni-O-Se",
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"density_atomic": 0.08474015714934195,
"volume": 224.21483083298182,
"volume_molar": 7.106596167135813,
"formula_full": "K1 Mg1 Ni2 H3 Se2 O10",
"formula_reduced": "KMgNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
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"updated_at": "2021-11-28T01:36:46.210000Z",
"spacegroup": 1
},
{
"id": "mp-1196132",
"created_at": "2022-09-04T14:44:50.008244Z",
"structure_string": "Mn6 P8 H4 Pb4 O32\n1.0\n7.931579 0.000000 -1.533779\n0.000000 9.002885 0.000000\n-0.007366 0.000000 9.718741\nMn P H Pb O\n6 8 4 4 32\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.107539 0.362017 0.091769 Mn\n0.892461 0.862017 0.408231 Mn\n0.892461 0.637983 0.908231 Mn\n0.107539 0.137983 0.591769 Mn\n0.140944 0.795474 0.732212 P\n0.859056 0.295474 0.767788 P\n0.859056 0.204526 0.267788 P\n0.140944 0.704526 0.232212 P\n0.659793 0.793771 0.067531 P\n0.340207 0.293771 0.432469 P\n0.340207 0.206229 0.932469 P\n0.659793 0.706229 0.567531 P\n0.397676 0.829686 0.931526 H\n0.602324 0.329686 0.568474 H\n0.602324 0.170314 0.068474 H\n0.397676 0.670314 0.431526 H\n0.406856 0.972157 0.252767 Pb\n0.593144 0.472157 0.247233 Pb\n0.593144 0.027843 0.747233 Pb\n0.406856 0.527843 0.752767 Pb\n0.047026 0.817814 0.855791 O\n0.952974 0.317814 0.644209 O\n0.952974 0.182186 0.144209 O\n0.047026 0.682186 0.355791 O\n0.074735 0.903127 0.609424 O\n0.925265 0.403127 0.890576 O\n0.925265 0.096873 0.390576 O\n0.074735 0.596873 0.109424 O\n0.117054 0.631143 0.680834 O\n0.882946 0.131143 0.819166 O\n0.882946 0.368857 0.319166 O\n0.117054 0.868857 0.180834 O\n0.335805 0.815272 0.786476 O\n0.664195 0.315272 0.713524 O\n0.664195 0.184728 0.213524 O\n0.335805 0.684728 0.286476 O\n0.708941 0.825689 0.224425 O\n0.291059 0.325689 0.275575 O\n0.291059 0.174311 0.775575 O\n0.708941 0.674311 0.724425 O\n0.753286 0.890874 0.974772 O\n0.246714 0.390874 0.525228 O\n0.246714 0.109126 0.025228 O\n0.753286 0.609126 0.474772 O\n0.679686 0.629074 0.028265 O\n0.320314 0.129074 0.471735 O\n0.320314 0.370926 0.971735 O\n0.679686 0.870926 0.528265 O\n0.463941 0.836775 0.036940 O\n0.536059 0.336775 0.463060 O\n0.536059 0.163225 0.963060 O\n0.463941 0.663225 0.536940 O\n",
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],
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"volume": 693.885335374559,
"volume_molar": 7.7382873350470405,
"formula_full": "Mn6 P8 H4 Pb4 O32",
"formula_reduced": "Mn3P4H2(PbO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -412.55724975,
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"updated_at": "2021-11-28T01:36:39.790000Z",
"spacegroup": 14
}
]
}