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{
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{
"id": "mp-1209239",
"created_at": "2022-09-04T14:44:02.718610Z",
"structure_string": "Rb2 Sc2 W4 O16\n1.0\n5.129461 5.458626 0.000000\n-5.129461 5.458626 0.000000\n0.000000 4.786149 5.630393\nRb Sc W O\n2 2 4 16\ndirect\n0.198790 0.801210 0.750000 Rb\n0.801210 0.198790 0.250000 Rb\n0.780400 0.219600 0.750000 Sc\n0.219600 0.780400 0.250000 Sc\n0.703289 0.690485 0.791185 W\n0.296711 0.309515 0.208815 W\n0.309515 0.296711 0.708815 W\n0.690485 0.703289 0.291185 W\n0.618998 0.756623 0.562430 O\n0.381002 0.243377 0.437570 O\n0.243377 0.381002 0.937570 O\n0.756623 0.618998 0.062430 O\n0.347135 0.042747 0.892988 O\n0.652865 0.957253 0.107012 O\n0.957253 0.652865 0.607012 O\n0.042747 0.347135 0.392988 O\n0.602900 0.372868 0.952087 O\n0.397100 0.627132 0.047913 O\n0.627132 0.397100 0.547913 O\n0.372868 0.602900 0.452087 O\n0.767677 0.963850 0.703765 O\n0.232323 0.036150 0.296235 O\n0.036150 0.232323 0.796235 O\n0.963850 0.767677 0.203765 O\n",
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},
{
"id": "mp-1229050",
"created_at": "2022-09-04T14:44:02.732202Z",
"structure_string": "Al18 Co5 Ni3\n1.0\n0.000000 -4.063068 0.000000\n-5.843043 -2.031534 1.656239\n-5.827626 -2.031534 -13.542634\nAl Co Ni\n18 5 3\ndirect\n0.319523 0.089427 0.271527 Al\n0.318921 0.590433 0.771724 Al\n0.681122 0.411144 0.226613 Al\n0.680920 0.909452 0.728707 Al\n0.496269 0.639164 0.368298 Al\n0.496431 0.138711 0.868427 Al\n0.505430 0.859185 0.129955 Al\n0.503722 0.361022 0.631534 Al\n0.700314 0.195202 0.404170 Al\n0.699124 0.694989 0.906763 Al\n0.296244 0.311597 0.095915 Al\n0.299692 0.805115 0.595500 Al\n0.000826 0.748904 0.249443 Al\n0.999859 0.250303 0.749980 Al\n0.097476 0.776716 0.028332 Al\n0.095504 0.281834 0.527159 Al\n0.904578 0.718009 0.472834 Al\n0.903572 0.218947 0.973909 Al\n0.113039 0.418152 0.355769 Co\n0.113562 0.918580 0.854295 Co\n0.886465 0.081804 0.145265 Co\n0.886546 0.582000 0.644908 Co\n0.706111 0.524985 0.062794 Co\n0.706083 0.024742 0.563093 Ni\n0.293705 0.975400 0.437191 Ni\n0.294961 0.474181 0.935897 Ni\n",
"nsites": 26,
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"elements": [
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"density": 4.402661453909353,
"density_atomic": 0.07207649782705004,
"volume": 360.72784865862747,
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"formula_full": "Al18 Co5 Ni3",
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"spacegroup": 8
},
{
"id": "mp-474",
"created_at": "2022-09-04T14:44:02.974545Z",
"structure_string": "Er2 Fe4\n1.0\n0.000000 3.608464 3.608464\n3.608464 0.000000 3.608464\n3.608464 3.608464 0.000000\nEr Fe\n2 4\ndirect\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 Er\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
"nsites": 6,
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"elements": [
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"density": 9.858407721413231,
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"formula_full": "Er2 Fe4",
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"spacegroup": 227
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{
"id": "mp-3464",
"created_at": "2022-09-04T14:44:06.989573Z",
"structure_string": "Fe1 Si1 Ru2\n1.0\n0.000000 2.956275 2.956275\n2.956275 0.000000 2.956275\n2.956275 2.956275 0.000000\nFe Si Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"density": 9.193008985424047,
"density_atomic": 0.07740972122228638,
"volume": 51.67309656772661,
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"formula_full": "Fe1 Si1 Ru2",
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"energy": -33.90918573,
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"spacegroup": 225
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{
"id": "mp-1218311",
"created_at": "2022-09-04T14:44:02.416187Z",
"structure_string": "Sr2 La6 Mn8 O20\n1.0\n2.796661 8.630682 0.000000\n-2.796661 8.630682 0.000000\n0.000000 3.921061 10.952699\nSr La Mn O\n2 6 8 20\ndirect\n0.396878 0.371808 0.798796 Sr\n0.628192 0.603122 0.201204 Sr\n0.591780 0.625562 0.702602 La\n0.374438 0.408220 0.297398 La\n0.908837 0.870777 0.067726 La\n0.129223 0.091163 0.932274 La\n0.088949 0.137282 0.432586 La\n0.862717 0.911051 0.567414 La\n0.201844 0.296470 0.598535 Mn\n0.703530 0.798156 0.401465 Mn\n0.797192 0.704408 0.901157 Mn\n0.295592 0.202808 0.098843 Mn\n0.494096 0.505904 0.500000 Mn\n0.504241 0.495759 0.000000 Mn\n0.003261 0.003601 0.249445 Mn\n0.996399 0.996739 0.750555 Mn\n0.322378 0.398767 0.114680 O\n0.601233 0.677622 0.885320 O\n0.678024 0.599477 0.399040 O\n0.400523 0.321976 0.600961 O\n0.266242 0.770025 0.608174 O\n0.229975 0.733758 0.391826 O\n0.742292 0.238713 0.886672 O\n0.761287 0.257708 0.113328 O\n0.895326 0.835689 0.282258 O\n0.164311 0.104674 0.717742 O\n0.125200 0.144071 0.224497 O\n0.855929 0.874800 0.775503 O\n0.162819 0.319989 0.932458 O\n0.680011 0.837181 0.067542 O\n0.818194 0.677890 0.578121 O\n0.322110 0.181806 0.421879 O\n0.723106 0.240701 0.388035 O\n0.759299 0.276894 0.611965 O\n0.273433 0.758862 0.111776 O\n0.241138 0.726567 0.888224 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 5.553104442160401,
"density_atomic": 0.06808734680660349,
"volume": 528.7326014076455,
"volume_molar": 8.844728194660599,
"formula_full": "Sr2 La6 Mn8 O20",
"formula_reduced": "SrLa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -309.10534248,
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"spacegroup": 5
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{
"id": "mp-540456",
"created_at": "2022-09-04T14:44:02.437219Z",
"structure_string": "Li2 Cr2 P6 O18\n1.0\n3.218494 5.779524 0.000000\n-3.218494 5.779524 0.000000\n0.000000 0.560773 9.819787\nLi Cr P O\n2 2 6 18\ndirect\n0.288603 0.402441 0.496567 Li\n0.402441 0.288603 0.996567 Li\n0.662284 0.673948 0.500042 Cr\n0.673948 0.662284 0.000042 Cr\n0.964054 0.279505 0.254789 P\n0.741624 0.989375 0.246360 P\n0.751889 0.266236 0.749375 P\n0.279505 0.964054 0.754789 P\n0.266236 0.751889 0.249375 P\n0.989375 0.741624 0.746360 P\n0.407595 0.950833 0.880814 O\n0.622963 0.357257 0.883138 O\n0.950833 0.407595 0.380814 O\n0.021993 0.611547 0.618841 O\n0.611547 0.021993 0.118841 O\n0.395996 0.957446 0.618608 O\n0.202871 0.021785 0.260768 O\n0.781633 0.014529 0.721542 O\n0.217634 0.760088 0.767842 O\n0.021785 0.202871 0.760768 O\n0.948931 0.643373 0.879005 O\n0.647824 0.415745 0.622307 O\n0.957446 0.395996 0.118608 O\n0.760088 0.217634 0.267842 O\n0.643373 0.948931 0.379005 O\n0.014529 0.781633 0.221542 O\n0.415745 0.647824 0.122307 O\n0.357257 0.622963 0.383138 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"P",
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],
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"density": 2.6895412613326,
"density_atomic": 0.07664453481513343,
"volume": 365.32285136227887,
"volume_molar": 7.857234406243575,
"formula_full": "Li2 Cr2 P6 O18",
"formula_reduced": "LiCr(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.5315603,
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"spacegroup": 9
},
{
"id": "mp-850199",
"created_at": "2022-09-04T14:44:02.462977Z",
"structure_string": "Mn8 O8 F8\n1.0\n5.743120 0.000000 0.000000\n0.000000 5.127948 0.000000\n0.000000 4.939973 9.314170\nMn O F\n8 8 8\ndirect\n0.150871 0.748345 0.991108 Mn\n0.849129 0.251655 0.008892 Mn\n0.405336 0.000000 0.250000 Mn\n0.698657 0.500000 0.250000 Mn\n0.849129 0.748345 0.491108 Mn\n0.150871 0.251655 0.508892 Mn\n0.301343 0.500000 0.750000 Mn\n0.594664 0.000000 0.750000 Mn\n0.910490 0.472575 0.113307 O\n0.646849 0.927694 0.143630 O\n0.646849 0.072306 0.356370 O\n0.910490 0.527425 0.386693 O\n0.089510 0.472575 0.613307 O\n0.353151 0.927694 0.643630 O\n0.353151 0.072306 0.856370 O\n0.089510 0.527425 0.886693 O\n0.157116 0.951951 0.120709 F\n0.418586 0.466630 0.128755 F\n0.418586 0.533370 0.371245 F\n0.157116 0.048049 0.379291 F\n0.842884 0.951951 0.620709 F\n0.581414 0.466630 0.628755 F\n0.581414 0.533370 0.871245 F\n0.842884 0.048049 0.879291 F\n",
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{
"id": "mp-571225",
"created_at": "2022-09-04T14:44:02.480175Z",
"structure_string": "Cd7 I14\n1.0\n2.167858 -3.754841 0.000000\n2.167858 3.754841 0.000000\n0.000000 0.000000 53.758882\nCd I\n7 14\ndirect\n0.000000 0.000000 0.892794 Cd\n0.666667 0.333333 0.464317 Cd\n0.000000 0.000000 0.607143 Cd\n0.666667 0.333333 0.321401 Cd\n0.333333 0.666667 0.750052 Cd\n0.000000 0.000000 0.178559 Cd\n0.666667 0.333333 0.035721 Cd\n0.666667 0.333333 0.575124 I\n0.666667 0.333333 0.146536 I\n0.333333 0.666667 0.067756 I\n0.000000 0.000000 0.782077 I\n0.333333 0.666667 0.210586 I\n0.333333 0.666667 0.353428 I\n0.000000 0.000000 0.432349 I\n0.333333 0.666667 0.639160 I\n0.000000 0.000000 0.003668 I\n0.333333 0.666667 0.924803 I\n0.666667 0.333333 0.860807 I\n0.333333 0.666667 0.496304 I\n0.666667 0.333333 0.718023 I\n0.000000 0.000000 0.289391 I\n",
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"formula_full": "Cd7 I14",
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{
"id": "mp-1175859",
"created_at": "2022-09-04T14:44:02.510538Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.783697 0.000000 0.000000\n-2.873297 5.086178 0.000000\n-0.007453 -1.636488 9.615565\nLi Mn Co O\n9 2 5 16\ndirect\n0.118538 0.247848 0.749766 Li\n0.378026 0.248533 0.245145 Li\n0.630024 0.254596 0.758433 Li\n0.621212 0.751913 0.756599 Li\n0.876067 0.748088 0.248313 Li\n0.117556 0.738305 0.753244 Li\n0.887273 0.263691 0.243893 Li\n0.377402 0.750712 0.244362 Li\n0.000114 0.500358 0.999701 Li\n0.999977 0.999934 0.999791 Mn\n0.249436 0.999344 0.499927 Mn\n0.499681 0.000210 0.000442 Co\n0.749429 0.000231 0.499829 Co\n0.499851 0.500137 0.000148 Co\n0.748646 0.499538 0.500696 Co\n0.251699 0.499868 0.499451 Co\n0.798369 0.108404 0.890672 O\n0.075076 0.124712 0.385270 O\n0.295826 0.092823 0.884512 O\n0.342553 0.650700 0.897559 O\n0.572495 0.646666 0.382408 O\n0.802295 0.640823 0.892958 O\n0.547069 0.120359 0.385693 O\n0.082303 0.644529 0.383045 O\n0.414421 0.351638 0.615543 O\n0.658191 0.350120 0.103247 O\n0.929250 0.355836 0.618845 O\n0.951297 0.879377 0.615064 O\n0.199786 0.890810 0.108105 O\n0.424542 0.873265 0.614178 O\n0.195692 0.358418 0.106255 O\n0.705904 0.908215 0.116907 O\n",
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"volume": 282.86023366676324,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"created_at": "2022-09-04T14:44:02.522213Z",
"structure_string": "K2 Sn1 N2\n1.0\n3.460715 -0.000154 -0.000222\n-1.730493 2.996472 -0.000107\n-0.000722 -0.000799 10.661039\nK Sn N\n2 1 2\ndirect\n0.666666 0.333352 0.271391 K\n0.333334 0.666648 0.728609 K\n0.000000 0.000000 0.000000 Sn\n0.666612 0.333256 0.891629 N\n0.333388 0.666744 0.108371 N\n",
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"formula_full": "K2 Sn1 N2",
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.3174471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.622000Z",
"spacegroup": 164
},
{
"id": "mp-1194090",
"created_at": "2022-09-04T14:44:02.530423Z",
"structure_string": "Cs2 Sb2 C12 Cl10\n1.0\n7.471894 0.000000 0.000000\n0.000000 7.516994 0.000000\n0.000000 0.000000 12.966636\nCs Sb C Cl\n2 2 12 10\ndirect\n0.500000 0.001595 0.999114 Cs\n0.000000 0.501595 0.000886 Cs\n0.500000 0.501792 0.792248 Sb\n0.000000 0.001792 0.207752 Sb\n0.500000 0.504102 0.624907 C\n0.000000 0.004102 0.375093 C\n0.360034 0.510508 0.555922 C\n0.639966 0.510508 0.555922 C\n0.139966 0.010508 0.444078 C\n0.860034 0.010508 0.444078 C\n0.324922 0.517838 0.455409 C\n0.675078 0.517838 0.455409 C\n0.175078 0.017838 0.544591 C\n0.824922 0.017838 0.544591 C\n0.500000 0.518784 0.432856 C\n0.000000 0.018784 0.567144 C\n0.500000 0.502601 0.984944 Cl\n0.000000 0.002601 0.015056 Cl\n0.268374 0.730849 0.799650 Cl\n0.731626 0.730849 0.799650 Cl\n0.231626 0.230849 0.200350 Cl\n0.768374 0.230849 0.200350 Cl\n0.269086 0.272817 0.800298 Cl\n0.730914 0.272817 0.800298 Cl\n0.230914 0.772817 0.199702 Cl\n0.769086 0.772817 0.199702 Cl\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Cs",
"Sb",
"C",
"Cl"
],
"chemical_system": "C-Cl-Cs-Sb",
"density": 2.2982792491451707,
"density_atomic": 0.03570023893263267,
"volume": 728.2864422577875,
"volume_molar": 16.868628726446186,
"formula_full": "Cs2 Sb2 C12 Cl10",
"formula_reduced": "CsSbC6Cl5",
"formula_anonymous": "ABC5D6",
"energy": -139.23097167999998,
"energy_per_atom": -5.355037372307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.09097168,
"band_gap": 0.3671,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9987902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.426000Z",
"spacegroup": 31
},
{
"id": "mp-1275484",
"created_at": "2022-09-04T14:43:57.989467Z",
"structure_string": "Mg8 Mn4 Sb4 O24\n1.0\n-0.225884 5.402708 -0.000004\n0.000002 -0.000006 7.556376\n10.617958 -0.419061 0.000003\nMg Mn Sb O\n8 4 4 24\ndirect\n0.569813 0.749999 0.263966 Mg\n0.569807 0.749998 0.763967 Mg\n0.430191 0.250000 0.236035 Mg\n0.430188 0.250001 0.736035 Mg\n0.026940 0.750000 0.016397 Mg\n0.026933 0.749998 0.516400 Mg\n0.973059 0.250002 0.483603 Mg\n0.973065 0.250001 0.983601 Mg\n0.000002 0.500004 0.749996 Mn\n0.999972 0.000003 0.749996 Mn\n0.000022 0.499990 0.250003 Mn\n0.000002 0.000008 0.249993 Mn\n0.499998 0.500000 0.000004 Sb\n0.500006 0.499999 0.499998 Sb\n0.499995 0.000000 0.000002 Sb\n0.500003 0.999999 0.499997 Sb\n0.581561 0.250000 0.432305 O\n0.581558 0.249999 0.932313 O\n0.418440 0.750001 0.067697 O\n0.418442 0.750000 0.567687 O\n0.925359 0.749998 0.195289 O\n0.925370 0.750001 0.695292 O\n0.074644 0.250001 0.304714 O\n0.074628 0.250000 0.804707 O\n0.679384 0.435491 0.165253 O\n0.679380 0.435491 0.665248 O\n0.320619 0.935490 0.334748 O\n0.320616 0.935491 0.834751 O\n0.679382 0.064511 0.165252 O\n0.679378 0.064508 0.665247 O\n0.320624 0.564510 0.334749 O\n0.320618 0.564509 0.834751 O\n0.198549 0.071298 0.079053 O\n0.198535 0.071301 0.579037 O\n0.801450 0.571297 0.420949 O\n0.801468 0.571302 0.920963 O\n0.198550 0.428702 0.079052 O\n0.198532 0.428699 0.579036 O\n0.801452 0.928702 0.420950 O\n0.801468 0.928698 0.920963 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mg-Mn-O-Sb",
"density": 4.931476690415886,
"density_atomic": 0.09242961700889767,
"volume": 432.7617196136324,
"volume_molar": 6.515379977632367,
"formula_full": "Mg8 Mn4 Sb4 O24",
"formula_reduced": "Mg2MnSbO6",
"formula_anonymous": "ABC2D6",
"energy": -279.14233044,
"energy_per_atom": -6.978558261000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.98233044,
"band_gap": 1.4181,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.058000Z",
"spacegroup": 11
}
]
}