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{
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{
"id": "mp-10006",
"created_at": "2022-09-04T14:46:04.358579Z",
"structure_string": "Tl1 Ag1 Te2\n1.0\n-1.784595 1.784595 9.505182\n1.784595 -1.784595 9.505182\n1.784595 1.784595 -9.505182\nTl Ag Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Ag\n0.365269 0.365269 0.000000 Te\n0.634731 0.634731 0.000000 Te\n",
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"volume": 121.0876280385711,
"volume_molar": 18.23016850856995,
"formula_full": "Tl1 Ag1 Te2",
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"energy": -12.5512844,
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"updated_at": "2021-11-28T01:37:21.429000Z",
"spacegroup": 119
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{
"id": "mp-770491",
"created_at": "2022-09-04T14:46:02.818214Z",
"structure_string": "Li24 Al8 Ni8 O32\n1.0\n-5.081147 5.081147 6.944172\n5.081147 -5.081147 6.944172\n5.081147 5.081147 -6.944172\nLi Al Ni O\n24 8 8 32\ndirect\n0.937966 0.110254 0.165001 Li\n0.812034 0.139746 0.334999 Li\n0.889746 0.054747 0.827713 Li\n0.522966 0.187966 0.327713 Li\n0.443828 0.286391 0.127562 Li\n0.717639 0.554703 0.130487 Li\n0.860254 0.195253 0.672287 Li\n0.227034 0.062034 0.172287 Li\n0.713609 0.841170 0.157436 Li\n0.445297 0.575784 0.162936 Li\n0.804747 0.477034 0.665001 Li\n0.945253 0.772966 0.834999 Li\n0.412848 0.282361 0.837064 Li\n0.304703 0.674216 0.337064 Li\n0.036391 0.408830 0.342564 Li\n0.683734 0.556172 0.842564 Li\n0.032361 0.695297 0.369513 Li\n0.424216 0.587152 0.869513 Li\n0.591170 0.933734 0.627562 Li\n0.158830 0.316266 0.872438 Li\n0.306172 0.963609 0.372438 Li\n0.325784 0.662848 0.630487 Li\n0.066266 0.693828 0.657436 Li\n0.337152 0.967639 0.662936 Li\n0.747861 0.424160 0.309961 Al\n0.562100 0.252139 0.676299 Al\n0.174160 0.364199 0.176299 Al\n0.575840 0.885801 0.323701 Al\n0.635801 0.812100 0.809961 Al\n0.002139 0.825840 0.190039 Al\n0.114199 0.437900 0.690039 Al\n0.187900 0.997861 0.823701 Al\n0.442053 0.925079 0.992533 Ni\n0.675079 0.182546 0.983026 Ni\n0.550480 0.557947 0.483026 Ni\n0.817454 0.800480 0.492533 Ni\n0.307947 0.324921 0.507467 Ni\n0.074921 0.067454 0.516974 Ni\n0.199520 0.692053 0.016974 Ni\n0.932546 0.449520 0.007467 Ni\n0.830721 0.268419 0.243810 O\n0.336911 0.080721 0.062302 O\n0.593450 0.354308 0.075835 O\n0.866307 0.636551 0.090297 O\n0.883693 0.613449 0.409703 O\n0.647123 0.399062 0.403671 O\n0.413089 0.169279 0.437698 O\n0.363449 0.453746 0.229757 O\n0.526010 0.116307 0.729757 O\n0.919279 0.981581 0.256190 O\n0.149062 0.245391 0.251939 O\n0.756548 0.352877 0.751939 O\n0.645692 0.721527 0.239143 O\n0.104308 0.528473 0.260857 O\n0.482384 0.406550 0.760857 O\n0.600938 0.004609 0.248061 O\n0.725391 0.663089 0.743810 O\n0.386551 0.796254 0.270243 O\n0.223990 0.133693 0.770243 O\n0.731581 0.975391 0.562302 O\n0.471527 0.732384 0.575835 O\n0.102877 0.850938 0.096329 O\n0.995391 0.243452 0.596329 O\n0.203746 0.473990 0.590297 O\n0.546254 0.776010 0.909703 O\n0.754609 0.006548 0.903671 O\n0.278473 0.517616 0.924165 O\n0.156550 0.895692 0.424165 O\n0.018419 0.274609 0.937698 O\n0.024609 0.586911 0.756190 O\n0.267616 0.843450 0.739143 O\n0.993452 0.897123 0.748061 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Al",
"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 3.158261775758868,
"density_atomic": 0.10039879881882241,
"volume": 717.1400539356024,
"volume_molar": 5.998219929769708,
"formula_full": "Li24 Al8 Ni8 O32",
"formula_reduced": "Li3AlNiO4",
"formula_anonymous": "ABC3D4",
"energy": -442.45742214,
"energy_per_atom": -6.145241974166667,
"energy_above_hull": null,
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"energy_uncorrected": -400.14542214,
"band_gap": 2.4289000000000005,
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"total_magnetization": 0.0001362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17Z",
"spacegroup": 88
},
{
"id": "mp-1114011",
"created_at": "2022-09-04T14:46:02.910995Z",
"structure_string": "Rb2 Na1 Tl1 Br6\n1.0\n0.000000 5.695854 5.695854\n5.695854 0.000000 5.695854\n5.695854 5.695854 0.000000\nRb Na Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.755940 0.244060 0.244060 Br\n0.244060 0.244060 0.755940 Br\n0.244060 0.755940 0.755940 Br\n0.244060 0.755940 0.244060 Br\n0.755940 0.244060 0.755940 Br\n0.755940 0.755940 0.244060 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Tl",
"Br"
],
"chemical_system": "Br-Na-Rb-Tl",
"density": 3.9437086136961375,
"density_atomic": 0.027057860812896035,
"volume": 369.5783664920733,
"volume_molar": 22.25652944866133,
"formula_full": "Rb2 Na1 Tl1 Br6",
"formula_reduced": "Rb2NaTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.78498081,
"energy_per_atom": -3.078498081,
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"updated_at": "2021-11-28T01:37:20.695000Z",
"spacegroup": 225
},
{
"id": "mp-30821",
"created_at": "2022-09-04T14:46:02.928978Z",
"structure_string": "Li1 Al2 Rh1\n1.0\n0.000000 3.019163 3.019163\n3.019163 0.000000 3.019163\n3.019163 3.019163 0.000000\nLi Al Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"Al",
"Rh"
],
"chemical_system": "Al-Li-Rh",
"density": 4.941954123875981,
"density_atomic": 0.07267253571478835,
"volume": 55.04142604433752,
"volume_molar": 8.286680381753264,
"formula_full": "Li1 Al2 Rh1",
"formula_reduced": "LiAl2Rh",
"formula_anonymous": "ABC2",
"energy": -19.59594789,
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"energy_above_hull": null,
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"energy_uncorrected": -19.59594789,
"band_gap": 0.0,
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"total_magnetization": 1.71e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.669000Z",
"spacegroup": 225
},
{
"id": "mp-756311",
"created_at": "2022-09-04T14:46:02.978642Z",
"structure_string": "Li4 Fe4 Sn4 O16\n1.0\n0.000000 -3.504065 4.955496\n6.316308 0.000000 0.000000\n-0.000001 7.142206 5.050302\nLi Fe Sn O\n4 4 4 16\ndirect\n0.000000 0.250000 0.128372 Li\n0.500000 0.750000 0.628372 Li\n0.000000 0.750000 0.871628 Li\n0.500000 0.250000 0.371628 Li\n0.750000 0.250000 0.750000 Fe\n0.250000 0.250000 0.750000 Fe\n0.250000 0.750000 0.250000 Fe\n0.750000 0.750000 0.250000 Fe\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.529019 0.261961 O\n0.500000 0.029019 0.761961 O\n0.000000 0.970982 0.261961 O\n0.500000 0.470982 0.761961 O\n0.000000 0.029018 0.738039 O\n0.500000 0.529018 0.238039 O\n0.000000 0.470981 0.738039 O\n0.500000 0.970981 0.238039 O\n0.232082 0.750000 0.489453 O\n0.732082 0.250000 0.989453 O\n0.767918 0.750000 0.489453 O\n0.267918 0.250000 0.989453 O\n0.767918 0.250000 0.510547 O\n0.267918 0.750000 0.010547 O\n0.232082 0.250000 0.510547 O\n0.732082 0.750000 0.010547 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.86267455253495,
"density_atomic": 0.08349951870390396,
"volume": 335.3312741752472,
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"formula_full": "Li4 Fe4 Sn4 O16",
"formula_reduced": "LiFeSnO4",
"formula_anonymous": "ABCD4",
"energy": -193.09331409,
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"band_gap": 1.6326999999999998,
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"updated_at": "2021-11-28T01:37:18.854000Z",
"spacegroup": 74
},
{
"id": "mp-1190863",
"created_at": "2022-09-04T14:46:02.980060Z",
"structure_string": "C12 N4 Cl4 O4\n1.0\n11.723041 0.000000 0.000000\n0.000000 7.528715 0.000000\n0.000000 0.000000 6.148088\nC N Cl O\n12 4 4 4\ndirect\n0.132954 0.250000 0.614770 C\n0.632954 0.250000 0.885230 C\n0.867046 0.750000 0.385230 C\n0.367046 0.750000 0.114770 C\n0.163187 0.354544 0.423810 C\n0.663187 0.145456 0.076190 C\n0.836813 0.854544 0.576190 C\n0.336813 0.645456 0.923810 C\n0.836813 0.645456 0.576190 C\n0.336813 0.854544 0.923810 C\n0.163187 0.145456 0.423810 C\n0.663187 0.354544 0.076190 C\n0.209415 0.250000 0.254452 N\n0.709415 0.250000 0.245548 N\n0.790585 0.750000 0.745548 N\n0.290585 0.750000 0.754452 N\n0.124981 0.750000 0.773093 Cl\n0.624981 0.750000 0.726907 Cl\n0.875019 0.250000 0.226907 Cl\n0.375019 0.250000 0.273093 Cl\n0.090466 0.250000 0.790928 O\n0.590466 0.250000 0.709072 O\n0.909534 0.750000 0.209072 O\n0.409534 0.750000 0.290928 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "C-Cl-N-O",
"density": 1.2423279613738387,
"density_atomic": 0.04422929587626832,
"volume": 542.6267708882394,
"volume_molar": 13.615728310138536,
"formula_full": "C12 N4 Cl4 O4",
"formula_reduced": "C3NClO",
"formula_anonymous": "ABCD3",
"energy": -155.97031972,
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"spacegroup": 62
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{
"id": "mp-771843",
"created_at": "2022-09-04T14:46:02.986315Z",
"structure_string": "Mn6 P4 O16\n1.0\n0.000013 4.955710 0.000005\n-0.121528 0.000010 10.715027\n6.258443 0.000016 0.036010\nMn P O\n6 4 16\ndirect\n0.000400 0.000073 0.500621 Mn\n0.988805 0.282559 0.234434 Mn\n0.011077 0.717378 0.765547 Mn\n0.499599 0.499972 0.499660 Mn\n0.511177 0.782616 0.234439 Mn\n0.488895 0.217422 0.765523 Mn\n0.068651 0.601170 0.261608 P\n0.431367 0.101142 0.261647 P\n0.568730 0.898824 0.738348 P\n0.931292 0.398855 0.738313 P\n0.174465 0.680920 0.073227 O\n0.325584 0.180897 0.073272 O\n0.674477 0.819076 0.926740 O\n0.825562 0.319093 0.926709 O\n0.324171 0.964939 0.253422 O\n0.175794 0.464962 0.253333 O\n0.824106 0.535068 0.746554 O\n0.675844 0.035045 0.746636 O\n0.758388 0.607801 0.280253 O\n0.741637 0.107770 0.280353 O\n0.258487 0.892182 0.719764 O\n0.241520 0.392211 0.719672 O\n0.217116 0.660822 0.463950 O\n0.282874 0.160801 0.464006 O\n0.717205 0.839193 0.536009 O\n0.782775 0.339208 0.535959 O\n",
"nsites": 26,
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"density": 3.544998847680762,
"density_atomic": 0.07823112077106761,
"volume": 332.34855571205924,
"volume_molar": 7.697883784156626,
"formula_full": "Mn6 P4 O16",
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"energy": -221.97846098,
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"total_magnetization": 4e-07,
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"updated_at": "2021-11-28T01:37:16.151000Z",
"spacegroup": 14
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{
"id": "mp-1047803",
"created_at": "2022-09-04T14:46:02.993791Z",
"structure_string": "Mn6 Zn2 P6 O26\n1.0\n6.166838 0.000000 0.000000\n0.000000 7.763056 0.000000\n0.000000 1.791028 10.172367\nMn Zn P O\n6 2 6 26\ndirect\n0.250000 0.651185 0.210471 Mn\n0.750000 0.348815 0.789529 Mn\n0.250000 0.227804 0.431748 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.772196 0.568252 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.365691 0.157187 Zn\n0.250000 0.634309 0.842813 Zn\n0.250000 0.790356 0.491851 P\n0.750000 0.209644 0.508149 P\n0.250000 0.265694 0.761083 P\n0.750000 0.734306 0.238917 P\n0.750000 0.675328 0.882809 P\n0.250000 0.324672 0.117191 P\n0.750000 0.623215 0.743832 O\n0.556929 0.249702 0.408914 O\n0.250000 0.219764 0.625189 O\n0.535824 0.778802 0.895591 O\n0.750000 0.345424 0.601190 O\n0.750000 0.116843 0.906285 O\n0.250000 0.654576 0.398810 O\n0.035824 0.221198 0.104409 O\n0.250000 0.975083 0.413470 O\n0.750000 0.024917 0.586530 O\n0.058482 0.383898 0.791161 O\n0.250000 0.883157 0.093715 O\n0.558482 0.616102 0.208839 O\n0.750000 0.493286 0.971421 O\n0.750000 0.780236 0.374811 O\n0.464176 0.221198 0.104409 O\n0.943071 0.249702 0.408914 O\n0.443071 0.750298 0.591086 O\n0.441518 0.383898 0.791161 O\n0.250000 0.376785 0.256168 O\n0.750000 0.904232 0.131823 O\n0.250000 0.095768 0.868177 O\n0.941518 0.616102 0.208839 O\n0.964176 0.778802 0.895591 O\n0.056929 0.750298 0.591086 O\n0.250000 0.506714 0.028579 O\n",
"nsites": 40,
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"formula_full": "Mn6 Zn2 P6 O26",
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"formula_anonymous": "AB3C3D13",
"energy": -312.06268468,
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{
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}