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{
"id": "mp-772666",
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{
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"structure_string": "Tm6 Ge26 Ru8\n1.0\n9.019135 0.000000 0.000000\n0.000000 9.019135 0.000000\n0.000000 0.000000 9.019135\nTm Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Tm\n0.500000 0.250000 0.000000 Tm\n0.750000 0.000000 0.500000 Tm\n0.000000 0.500000 0.250000 Tm\n0.500000 0.750000 0.000000 Tm\n0.250000 0.000000 0.500000 Tm\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.806593 0.351861 0.500000 Ge\n0.648139 0.500000 0.806593 Ge\n0.500000 0.193407 0.648139 Ge\n0.193407 0.648139 0.500000 Ge\n0.351861 0.500000 0.193407 Ge\n0.500000 0.806593 0.351861 Ge\n0.806593 0.648139 0.500000 Ge\n0.648139 0.500000 0.193407 Ge\n0.193407 0.351861 0.500000 Ge\n0.351861 0.500000 0.806593 Ge\n0.500000 0.806593 0.648139 Ge\n0.500000 0.193407 0.351861 Ge\n0.306593 0.000000 0.851861 Ge\n0.148139 0.306593 0.000000 Ge\n0.000000 0.148139 0.693407 Ge\n0.693407 0.000000 0.148139 Ge\n0.851861 0.693407 0.000000 Ge\n0.000000 0.851861 0.306593 Ge\n0.306593 0.000000 0.148139 Ge\n0.148139 0.693407 0.000000 Ge\n0.693407 0.000000 0.851861 Ge\n0.851861 0.306593 0.000000 Ge\n0.000000 0.148139 0.306593 Ge\n0.000000 0.851861 0.693407 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"spacegroup": 223
},
{
"id": "mp-1517149",
"created_at": "2022-09-04T14:41:10.257305Z",
"structure_string": "Na1 Ca1 Ce1 Fe1 O6\n1.0\n0.000000 -4.062267 -4.062267\n4.062267 -0.000000 -4.062267\n4.062267 -4.062267 0.000000\nNa Ca Ce Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.732988 0.267012 0.267012 O\n0.267012 0.732988 0.732988 O\n0.732988 0.267012 0.732988 O\n0.267012 0.732988 0.267012 O\n0.732988 0.732988 0.267012 O\n0.267012 0.267012 0.732988 O\n",
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"formula_full": "Na1 Ca1 Ce1 Fe1 O6",
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{
"id": "mp-1642087",
"created_at": "2022-09-04T14:41:10.268151Z",
"structure_string": "Li8 Cr2 Te2 W4 O24\n1.0\n0.001146 2.945106 -4.266862\n1.207150 12.459054 8.542826\n5.494980 -0.004324 -0.004085\nLi Cr Te W O\n8 2 2 4 24\ndirect\n0.008203 0.634882 0.598415 Li\n0.004140 0.131735 0.569653 Li\n0.493318 0.897410 0.034639 Li\n0.498114 0.405671 0.065885 Li\n0.996164 0.404168 0.581517 Li\n0.992265 0.902043 0.601241 Li\n0.505646 0.098975 0.931774 Li\n0.503678 0.616913 0.002774 Li\n0.005368 0.999663 0.010498 Cr\n0.000069 0.500153 0.001760 Cr\n0.504585 0.753356 0.518451 Te\n0.496504 0.251923 0.502187 Te\n0.994945 0.250041 0.007447 W\n0.991854 0.750050 0.014986 W\n0.497885 0.000362 0.497100 W\n0.511623 0.502695 0.497751 W\n0.311910 0.712442 0.818907 O\n0.299781 0.214460 0.800024 O\n0.124503 0.871059 0.990354 O\n0.116018 0.366828 0.989185 O\n0.323057 0.030014 0.196950 O\n0.319223 0.520370 0.193067 O\n0.139350 0.708879 0.306026 O\n0.190055 0.215759 0.310086 O\n0.803053 0.973417 0.321198 O\n0.795489 0.463880 0.303389 O\n0.362285 0.884209 0.510377 O\n0.367210 0.369332 0.487833 O\n0.626456 0.132408 0.510125 O\n0.638559 0.617945 0.493559 O\n0.208452 0.032982 0.697916 O\n0.203091 0.521192 0.682935 O\n0.806666 0.281822 0.689788 O\n0.834672 0.782206 0.668072 O\n0.696503 0.978720 0.800541 O\n0.696179 0.464432 0.791466 O\n0.888097 0.130654 0.997601 O\n0.878945 0.627861 0.962536 O\n0.685991 0.282130 0.191689 O\n0.680104 0.788162 0.135101 O\n",
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"elements": [
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"formula_full": "Li8 Cr2 Te2 W4 O24",
"formula_reduced": "Li4CrTe(WO6)2",
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{
"id": "mp-1071458",
"created_at": "2022-09-04T14:41:10.267769Z",
"structure_string": "Ti2 Ni2 H2\n1.0\n1.669091 -4.747790 0.000000\n1.669091 4.747790 0.000000\n0.000000 0.000000 3.840500\nTi Ni H\n2 2 2\ndirect\n0.858143 0.141857 0.750000 Ti\n0.141857 0.858143 0.250000 Ti\n0.585945 0.414055 0.750000 Ni\n0.414055 0.585945 0.250000 Ni\n0.082234 0.917766 0.750000 H\n0.917766 0.082234 0.250000 H\n",
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"formula_full": "Ti2 Ni2 H2",
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{
"id": "mp-758211",
"created_at": "2022-09-04T14:41:10.239963Z",
"structure_string": "Li4 Mn2 Co3 Cu3 O16\n1.0\n2.869451 5.026943 0.000000\n-2.869451 5.026943 0.000000\n0.000000 0.272566 9.292047\nLi Mn Co Cu O\n4 2 3 3 16\ndirect\n0.663388 0.663388 0.896419 Li\n0.999895 0.999895 0.994273 Li\n0.998973 0.998973 0.494373 Li\n0.338222 0.338222 0.401885 Li\n0.671511 0.671511 0.492416 Mn\n0.329123 0.329123 0.979766 Mn\n0.830242 0.830242 0.210984 Co\n0.659718 0.171037 0.713334 Co\n0.171037 0.659718 0.713334 Co\n0.831382 0.339794 0.213862 Cu\n0.339794 0.831382 0.213862 Cu\n0.168435 0.168435 0.711866 Cu\n0.829222 0.330996 0.593004 O\n0.526199 0.526199 0.351071 O\n0.671622 0.671622 0.110054 O\n0.993784 0.993784 0.302845 O\n0.995559 0.995559 0.804003 O\n0.330996 0.829222 0.593004 O\n0.964700 0.536413 0.344694 O\n0.536413 0.964700 0.344694 O\n0.164313 0.164313 0.093521 O\n0.834738 0.834738 0.601371 O\n0.487737 0.037955 0.842908 O\n0.037955 0.487737 0.842908 O\n0.337669 0.337669 0.613159 O\n0.663238 0.151769 0.098410 O\n0.479723 0.479723 0.837226 O\n0.151769 0.663238 0.098410 O\n",
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{
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"structure_string": "Y2 Fe4 O8\n1.0\n-2.875998 2.875998 5.039958\n2.875998 -2.875998 5.039958\n2.875998 2.875998 -5.039958\nY Fe O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.375000 0.125000 0.750000 Fe\n0.375000 0.625000 0.250000 Fe\n0.875000 0.625000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.146176 0.595825 0.849377 O\n0.746448 0.296799 0.150623 O\n0.603824 0.654175 0.650623 O\n0.003552 0.953201 0.349377 O\n0.345825 0.996448 0.949649 O\n0.046799 0.396176 0.050351 O\n0.703201 0.853824 0.449649 O\n0.404175 0.253552 0.550351 O\n",
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{
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{
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{
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"structure_string": "Ca2 Ga1 Ag1\n1.0\n-5.948416 6.313936 8.927113\n5.948416 -6.313936 8.927113\n5.948416 6.313936 -8.927113\nCa Ga Ag\n2 1 1\ndirect\n0.000000 0.247694 0.247694 Ca\n0.000000 0.752306 0.752306 Ca\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ag\n",
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"id": "mp-722050",
"created_at": "2022-09-04T14:41:10.472106Z",
"structure_string": "C4 Br2 N2 O2\n1.0\n4.517089 0.000000 0.000000\n-0.938040 6.235416 0.000000\n-1.203883 -3.291027 7.855237\nC Br N O\n4 2 2 2\ndirect\n0.827053 0.987804 0.689717 C\n0.172947 0.012196 0.310283 C\n0.646341 0.702019 0.773883 C\n0.353659 0.297981 0.226117 C\n0.773148 0.182409 0.749553 Br\n0.226852 0.817591 0.250447 Br\n0.501068 0.472577 0.841714 N\n0.498932 0.527423 0.158286 N\n0.988457 0.086882 0.596130 O\n0.011543 0.913118 0.403870 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-N-O",
"density": 2.010381378000358,
"density_atomic": 0.04519773034642625,
"volume": 221.25004780888722,
"volume_molar": 13.323989310618485,
"formula_full": "C4 Br2 N2 O2",
"formula_reduced": "C2BrNO",
"formula_anonymous": "ABCD2",
"energy": -12.02487455,
"energy_per_atom": -1.202487455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.86087455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5872905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.682000Z",
"spacegroup": 2
},
{
"id": "mp-570411",
"created_at": "2022-09-04T14:41:05.959450Z",
"structure_string": "K48 In8 Se36\n1.0\n17.267500 0.000000 0.000000\n0.000000 12.883817 0.000000\n0.000000 3.392517 14.331972\nK In Se\n48 8 36\ndirect\n0.053141 0.588304 0.053038 K\n0.072244 0.092741 0.037257 K\n0.427756 0.092741 0.537257 K\n0.104706 0.312858 0.816627 K\n0.895294 0.687142 0.183373 K\n0.961680 0.413130 0.293531 K\n0.728704 0.043545 0.966912 K\n0.038320 0.586870 0.706469 K\n0.946859 0.411696 0.946962 K\n0.814596 0.326223 0.553913 K\n0.927756 0.907259 0.962743 K\n0.253456 0.680354 0.185768 K\n0.603064 0.167434 0.690770 K\n0.254944 0.153845 0.215735 K\n0.946690 0.723681 0.437709 K\n0.446859 0.588304 0.553038 K\n0.753456 0.319646 0.314232 K\n0.572244 0.907259 0.462743 K\n0.314596 0.673777 0.946087 K\n0.245056 0.153845 0.715735 K\n0.896936 0.167434 0.190770 K\n0.754944 0.846155 0.284265 K\n0.553141 0.411696 0.446962 K\n0.604706 0.687142 0.683373 K\n0.947232 0.978390 0.624892 K\n0.185404 0.673777 0.446087 K\n0.271296 0.956455 0.033088 K\n0.246544 0.680354 0.685768 K\n0.814777 0.589223 0.704241 K\n0.228704 0.956455 0.533088 K\n0.685223 0.589223 0.204241 K\n0.685404 0.326223 0.053913 K\n0.185223 0.410777 0.295759 K\n0.771296 0.043545 0.466912 K\n0.103064 0.832566 0.809230 K\n0.447232 0.021610 0.875108 K\n0.396936 0.832566 0.309230 K\n0.745056 0.846155 0.784265 K\n0.446690 0.276319 0.062291 K\n0.052768 0.021610 0.375108 K\n0.395294 0.312858 0.316627 K\n0.553310 0.723681 0.937709 K\n0.746544 0.319646 0.814232 K\n0.053310 0.276319 0.562291 K\n0.552768 0.978390 0.124892 K\n0.314777 0.410777 0.795759 K\n0.461680 0.586870 0.206469 K\n0.538320 0.413130 0.793531 K\n0.582537 0.175781 0.290655 In\n0.797955 0.622441 0.972948 In\n0.702045 0.622441 0.472948 In\n0.202045 0.377559 0.027052 In\n0.417463 0.824219 0.709345 In\n0.297955 0.377559 0.527052 In\n0.917463 0.175781 0.790655 In\n0.082537 0.824219 0.209345 In\n0.204334 0.905137 0.275037 Se\n0.610568 0.167880 0.467075 Se\n0.255009 0.213317 0.963336 Se\n0.429533 0.617579 0.786203 Se\n0.049985 0.085605 0.769853 Se\n0.916007 0.692330 0.861373 Se\n0.422015 0.809974 0.075508 Se\n0.311796 0.444118 0.122185 Se\n0.416007 0.307670 0.638627 Se\n0.929533 0.382421 0.713797 Se\n0.570467 0.382421 0.213797 Se\n0.658546 0.467073 0.614625 Se\n0.922015 0.190026 0.424492 Se\n0.549985 0.914395 0.730147 Se\n0.110568 0.832120 0.032925 Se\n0.704334 0.094863 0.224963 Se\n0.950015 0.914395 0.230147 Se\n0.583993 0.692330 0.361373 Se\n0.755009 0.786683 0.536664 Se\n0.244991 0.213317 0.463336 Se\n0.811796 0.555882 0.377815 Se\n0.389432 0.832120 0.532925 Se\n0.077985 0.809974 0.575508 Se\n0.795666 0.094863 0.724963 Se\n0.295666 0.905137 0.775037 Se\n0.070467 0.617579 0.286203 Se\n0.158546 0.532927 0.885375 Se\n0.688204 0.555882 0.877815 Se\n0.889432 0.167880 0.967075 Se\n0.577985 0.190026 0.924492 Se\n0.188204 0.444118 0.622185 Se\n0.841454 0.467073 0.114625 Se\n0.744991 0.786683 0.036664 Se\n0.083993 0.307670 0.138627 Se\n0.450015 0.085605 0.269853 Se\n0.341454 0.532927 0.385375 Se\n",
"nsites": 92,
"nelements": 3,
"elements": [
"K",
"In",
"Se"
],
"chemical_system": "In-K-Se",
"density": 2.9361654570848614,
"density_atomic": 0.028854122025304085,
"volume": 3188.452586404089,
"volume_molar": 20.870989436860313,
"formula_full": "K48 In8 Se36",
"formula_reduced": "K12In2Se9",
"formula_anonymous": "A2B9C12",
"energy": -316.99489538,
"energy_per_atom": -3.4455966889130436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.00289538,
"band_gap": 1.646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3197021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.923000Z",
"spacegroup": 14
}
]
}