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{
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{
"id": "mp-1100385",
"created_at": "2022-09-04T14:47:57.041199Z",
"structure_string": "Ca2 Sn8 S18\n1.0\n0.000000 -3.870179 0.000000\n-22.275894 0.000000 0.000000\n0.000000 0.000000 -9.861344\nCa Sn S\n2 8 18\ndirect\n0.750000 0.250000 0.585173 Ca\n0.250000 0.750000 0.414827 Ca\n0.250000 0.401808 0.819822 Sn\n0.250000 0.098192 0.819822 Sn\n0.750000 0.598192 0.180178 Sn\n0.750000 0.901808 0.180178 Sn\n0.250000 0.349547 0.227652 Sn\n0.250000 0.150453 0.227652 Sn\n0.750000 0.650453 0.772348 Sn\n0.750000 0.849547 0.772348 Sn\n0.250000 0.969243 0.165828 S\n0.250000 0.530757 0.165828 S\n0.750000 0.030757 0.834172 S\n0.750000 0.469243 0.834172 S\n0.250000 0.902448 0.679269 S\n0.250000 0.597552 0.679269 S\n0.750000 0.097552 0.320731 S\n0.750000 0.402448 0.320731 S\n0.250000 0.322265 0.993324 S\n0.250000 0.177735 0.993324 S\n0.750000 0.677735 0.006676 S\n0.750000 0.822265 0.006676 S\n0.250000 0.338411 0.627245 S\n0.250000 0.161589 0.627245 S\n0.750000 0.661589 0.372755 S\n0.750000 0.838411 0.372755 S\n0.250000 0.250000 0.348671 S\n0.750000 0.750000 0.651329 S\n",
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{
"id": "mp-1095741",
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"structure_string": "Mg1 Zn2 Pt1\n1.0\n-5.106305 5.276678 7.205836\n5.106305 -5.276678 7.205836\n5.106305 5.276678 -7.205836\nMg Zn Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.263447 0.263447 Zn\n0.000000 0.736553 0.736553 Zn\n0.000000 0.500000 0.500000 Pt\n",
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},
{
"id": "mp-1174012",
"created_at": "2022-09-04T14:47:57.049601Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.879998 5.009410 0.000000\n-2.879998 5.009410 0.000000\n0.000000 1.672855 4.753299\nLi Co O\n5 3 8\ndirect\n0.244872 0.755128 0.500000 Li\n0.249269 0.249269 0.499509 Li\n0.750731 0.750731 0.500491 Li\n0.755128 0.244872 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.389755 0.852177 0.779151 O\n0.380172 0.380172 0.767929 O\n0.861647 0.861647 0.772270 O\n0.852177 0.389755 0.779151 O\n0.147823 0.610245 0.220849 O\n0.138353 0.138353 0.227730 O\n0.619828 0.619828 0.232071 O\n0.610245 0.147823 0.220849 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.110405868274582,
"density_atomic": 0.11665841957706719,
"volume": 137.15255236618424,
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"formula_full": "Li5 Co3 O8",
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{
"id": "mp-570321",
"created_at": "2022-09-04T14:47:57.070390Z",
"structure_string": "In2 Sb4 Se8 Br2\n1.0\n2.029608 10.660674 0.000000\n-2.029608 10.660674 0.000000\n0.000000 6.061048 10.859830\nIn Sb Se Br\n2 4 8 2\ndirect\n0.336702 0.336702 0.439918 In\n0.663298 0.663298 0.560082 In\n0.296138 0.296138 0.090338 Sb\n0.703862 0.703862 0.909662 Sb\n0.950980 0.950980 0.780733 Sb\n0.049020 0.049020 0.219267 Sb\n0.900701 0.900701 0.022510 Se\n0.320519 0.320519 0.860986 Se\n0.679481 0.679481 0.139014 Se\n0.537258 0.537258 0.782259 Se\n0.788744 0.788744 0.345819 Se\n0.462742 0.462742 0.217741 Se\n0.211256 0.211256 0.654181 Se\n0.099299 0.099299 0.977490 Se\n0.896728 0.896728 0.528214 Br\n0.103272 0.103272 0.471786 Br\n",
"nsites": 16,
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"elements": [
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"Sb",
"Se",
"Br"
],
"chemical_system": "Br-In-Sb-Se",
"density": 5.329025714305604,
"density_atomic": 0.0340463164231988,
"volume": 469.94804962506214,
"volume_molar": 17.688083154559934,
"formula_full": "In2 Sb4 Se8 Br2",
"formula_reduced": "InSb2Se4Br",
"formula_anonymous": "ABC2D4",
"energy": -64.61537285,
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},
{
"id": "mp-1210279",
"created_at": "2022-09-04T14:47:57.071230Z",
"structure_string": "Na4 Ca8 Si16 O40 F4\n1.0\n-7.044322 0.000000 0.000000\n3.505818 7.041262 0.000000\n-0.041826 -1.582922 -19.100052\nNa Ca Si O F\n4 8 16 40 4\ndirect\n0.867770 0.735162 0.490345 Na\n0.132230 0.264838 0.509655 Na\n0.864364 0.239318 0.997309 Na\n0.135636 0.760682 0.002691 Na\n0.500993 0.499526 0.717610 Ca\n0.499007 0.500474 0.282390 Ca\n0.520368 0.045346 0.779990 Ca\n0.479632 0.954654 0.220010 Ca\n0.996424 0.499256 0.715313 Ca\n0.003576 0.500744 0.284687 Ca\n0.019895 0.042612 0.784411 Ca\n0.980105 0.957388 0.215589 Ca\n0.765259 0.477991 0.879901 Si\n0.234741 0.522009 0.120099 Si\n0.786413 0.014375 0.622480 Si\n0.213587 0.985625 0.377520 Si\n0.226358 0.014054 0.622624 Si\n0.773642 0.985946 0.377376 Si\n0.345307 0.193589 0.931605 Si\n0.654693 0.806411 0.068395 Si\n0.658098 0.824146 0.909854 Si\n0.341902 0.175854 0.090146 Si\n0.205761 0.474868 0.880299 Si\n0.794239 0.525132 0.119701 Si\n0.665241 0.330986 0.410030 Si\n0.334759 0.669014 0.589970 Si\n0.644125 0.290666 0.569381 Si\n0.355875 0.709334 0.430619 Si\n0.791628 0.201372 0.392592 O\n0.208372 0.798628 0.607408 O\n0.703154 0.391593 0.800349 O\n0.296846 0.608407 0.199651 O\n0.183728 0.389473 0.800720 O\n0.816272 0.610527 0.199280 O\n0.410343 0.200682 0.392620 O\n0.589657 0.799318 0.607380 O\n0.998889 0.503911 0.909086 O\n0.001111 0.496089 0.090914 O\n0.716012 0.437250 0.636912 O\n0.283988 0.562750 0.363088 O\n0.765637 0.152074 0.564690 O\n0.234363 0.847926 0.435310 O\n0.782426 0.691482 0.897082 O\n0.217574 0.308518 0.102918 O\n0.385215 0.151052 0.564805 O\n0.614785 0.848948 0.435195 O\n0.274586 0.046355 0.864069 O\n0.725414 0.953645 0.135931 O\n0.742573 0.998973 0.861694 O\n0.257427 0.001027 0.138306 O\n0.703394 0.909746 0.993699 O\n0.296606 0.090254 0.006301 O\n0.993041 0.986975 0.593332 O\n0.006959 0.013025 0.406668 O\n0.402479 0.686003 0.900199 O\n0.597521 0.313997 0.099801 O\n0.293226 0.105244 0.701701 O\n0.706774 0.894756 0.298299 O\n0.603943 0.335927 0.936116 O\n0.396057 0.664073 0.063884 O\n0.760729 0.523063 0.370401 O\n0.239271 0.476937 0.629599 O\n0.218137 0.327912 0.936014 O\n0.781863 0.672088 0.063986 O\n0.697314 0.396461 0.495472 O\n0.302686 0.603539 0.504528 O\n0.809102 0.104824 0.701564 O\n0.190898 0.895176 0.298436 O\n0.639470 0.265039 0.254983 F\n0.360530 0.734961 0.745017 F\n0.871048 0.737208 0.739137 F\n0.128952 0.262792 0.260863 F\n",
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"volume": 947.3800904020268,
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"formula_full": "Na4 Ca8 Si16 O40 F4",
"formula_reduced": "NaCa2Si4O10F",
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"spacegroup": 2
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{
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"structure_string": "U2 Ni3 As4\n1.0\n4.089207 0.000000 0.000000\n0.000000 4.089207 0.000000\n0.000000 0.000000 9.201611\nU Ni As\n2 3 4\ndirect\n0.750000 0.750000 0.749763 U\n0.250000 0.250000 0.250869 U\n0.750000 0.250000 0.499584 Ni\n0.250000 0.750000 0.499584 Ni\n0.750000 0.750000 0.115378 Ni\n0.750000 0.750000 0.365137 As\n0.250000 0.250000 0.646115 As\n0.750000 0.250000 0.991335 As\n0.250000 0.750000 0.991335 As\n",
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{
"id": "mp-21567",
"created_at": "2022-09-04T14:47:57.054278Z",
"structure_string": "Sm4 Al12 Pb8 O32\n1.0\n9.599166 0.000000 0.000000\n0.000000 9.599166 0.000000\n0.000000 0.000000 9.599166\nSm Al Pb O\n4 12 8 32\ndirect\n0.250000 0.250000 0.750000 Sm\n0.250000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.750000 0.250000 0.250000 Sm\n0.500000 0.000000 0.250000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.750000 0.000000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.250000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.250000 0.500000 Al\n0.750000 0.500000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.366832 0.366832 0.366832 Pb\n0.133168 0.133168 0.133168 Pb\n0.866832 0.133168 0.866832 Pb\n0.133168 0.866832 0.866832 Pb\n0.633168 0.633168 0.366832 Pb\n0.366832 0.633168 0.633168 Pb\n0.633168 0.366832 0.633168 Pb\n0.866832 0.866832 0.133168 Pb\n0.657288 0.657288 0.985956 O\n0.389481 0.610519 0.389481 O\n0.889481 0.110519 0.110519 O\n0.342712 0.657288 0.014044 O\n0.157288 0.157288 0.514044 O\n0.485956 0.157288 0.842712 O\n0.657288 0.342712 0.014044 O\n0.842712 0.157288 0.485956 O\n0.514044 0.157288 0.157288 O\n0.842712 0.485956 0.157288 O\n0.389481 0.389481 0.610519 O\n0.342712 0.342712 0.985956 O\n0.014044 0.342712 0.657288 O\n0.110519 0.889481 0.110519 O\n0.342712 0.014044 0.657288 O\n0.110519 0.110519 0.889481 O\n0.610519 0.610519 0.610519 O\n0.842712 0.514044 0.842712 O\n0.985956 0.657288 0.657288 O\n0.485956 0.842712 0.157288 O\n0.157288 0.514044 0.157288 O\n0.985956 0.342712 0.342712 O\n0.342712 0.985956 0.342712 O\n0.157288 0.842712 0.485956 O\n0.657288 0.014044 0.342712 O\n0.514044 0.842712 0.842712 O\n0.657288 0.985956 0.657288 O\n0.842712 0.842712 0.514044 O\n0.889481 0.889481 0.889481 O\n0.610519 0.389481 0.389481 O\n0.014044 0.657288 0.342712 O\n0.157288 0.485956 0.842712 O\n",
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{
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"structure_string": "Ba10 Ho4 Zr2 Al4 O26\n1.0\n3.016586 -5.224881 0.000000\n3.016586 5.224881 0.000000\n0.000000 0.000000 25.190689\nBa Ho Zr Al O\n10 4 2 4 26\ndirect\n0.333333 0.666667 0.542479 Ba\n0.666667 0.333333 0.457521 Ba\n0.666667 0.333333 0.042479 Ba\n0.333333 0.666667 0.957521 Ba\n0.000000 0.000000 0.138320 Ba\n0.000000 0.000000 0.861680 Ba\n0.000000 0.000000 0.638320 Ba\n0.000000 0.000000 0.361680 Ba\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.103712 Ho\n0.666667 0.333333 0.896288 Ho\n0.666667 0.333333 0.603712 Ho\n0.333333 0.666667 0.396288 Ho\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.681185 Al\n0.666667 0.333333 0.318815 Al\n0.666667 0.333333 0.181185 Al\n0.333333 0.666667 0.818815 Al\n0.505446 0.010892 0.158419 O\n0.494554 0.989108 0.841581 O\n0.989108 0.494554 0.158419 O\n0.494554 0.989108 0.658419 O\n0.010892 0.505446 0.841581 O\n0.505446 0.010892 0.341581 O\n0.505446 0.494554 0.158419 O\n0.010892 0.505446 0.658419 O\n0.494554 0.505446 0.841581 O\n0.989108 0.494554 0.341581 O\n0.494554 0.505446 0.658419 O\n0.505446 0.494554 0.341581 O\n0.162196 0.324392 0.050729 O\n0.837804 0.675608 0.949271 O\n0.675608 0.837804 0.050729 O\n0.837804 0.675608 0.550729 O\n0.324392 0.162196 0.949271 O\n0.162196 0.324392 0.449271 O\n0.162196 0.837804 0.050729 O\n0.324392 0.162196 0.550729 O\n0.837804 0.162196 0.949271 O\n0.675608 0.837804 0.449271 O\n0.837804 0.162196 0.550729 O\n0.162196 0.837804 0.449271 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
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{
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"structure_string": "Gd12 Co6 Pb1\n1.0\n-4.917244 4.917244 4.917244\n4.917244 -4.917244 4.917244\n4.917244 4.917244 -4.917244\nGd Co Pb\n12 6 1\ndirect\n0.807042 0.693676 0.500719 Gd\n0.192958 0.306324 0.499281 Gd\n0.192958 0.693676 0.886634 Gd\n0.807042 0.306324 0.113366 Gd\n0.693676 0.500719 0.807042 Gd\n0.306324 0.499281 0.192958 Gd\n0.693676 0.886634 0.192958 Gd\n0.306324 0.113366 0.807042 Gd\n0.500719 0.807042 0.693676 Gd\n0.499281 0.192958 0.306324 Gd\n0.113366 0.807042 0.306324 Gd\n0.886634 0.192958 0.693676 Gd\n0.886853 0.386853 0.500000 Co\n0.113147 0.613147 0.500000 Co\n0.386853 0.500000 0.886853 Co\n0.613147 0.500000 0.113147 Co\n0.500000 0.886853 0.386853 Co\n0.500000 0.113147 0.613147 Co\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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],
"chemical_system": "Co-Gd-Pb",
"density": 8.546722673781314,
"density_atomic": 0.03995106236283458,
"volume": 475.58184629591227,
"volume_molar": 15.073793796287728,
"formula_full": "Gd12 Co6 Pb1",
"formula_reduced": "Gd12Co6Pb",
"formula_anonymous": "AB6C12",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:17.654000Z",
"spacegroup": 204
},
{
"id": "mp-567628",
"created_at": "2022-09-04T14:47:57.074549Z",
"structure_string": "Rb2 Li1 Dy1 Br6\n1.0\n0.000000 5.541196 5.541196\n5.541196 0.000000 5.541196\n5.541196 5.541196 0.000000\nRb Li Dy Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Dy\n0.747605 0.252395 0.252395 Br\n0.252395 0.252395 0.747605 Br\n0.747605 0.252395 0.747605 Br\n0.252395 0.747605 0.252395 Br\n0.747605 0.747605 0.252395 Br\n0.252395 0.747605 0.747605 Br\n",
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"elements": [
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],
"chemical_system": "Br-Dy-Li-Rb",
"density": 4.000523238362214,
"density_atomic": 0.029387285229351946,
"volume": 340.28321847204944,
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"formula_full": "Rb2 Li1 Dy1 Br6",
"formula_reduced": "Rb2LiDyBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.46095951,
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"updated_at": "2021-11-28T01:38:16.619000Z",
"spacegroup": 225
},
{
"id": "mp-561291",
"created_at": "2022-09-04T14:47:57.074732Z",
"structure_string": "Si8 O16\n1.0\n6.601238 0.000000 0.000000\n0.000000 6.601238 0.000000\n0.000000 0.000000 8.138442\nSi O\n8 16\ndirect\n0.461272 0.759832 0.403540 Si\n0.538728 0.759832 0.903540 Si\n0.759832 0.538728 0.596460 Si\n0.240168 0.461272 0.596460 Si\n0.759832 0.461272 0.096460 Si\n0.461272 0.240168 0.903540 Si\n0.240168 0.538728 0.096460 Si\n0.538728 0.240168 0.403540 Si\n0.675454 0.675454 0.750000 O\n0.665961 0.308772 0.569615 O\n0.665961 0.691228 0.069615 O\n0.500000 0.000000 0.886813 O\n0.691228 0.334039 0.930385 O\n0.675454 0.324546 0.250000 O\n0.308772 0.334039 0.430385 O\n0.334039 0.691228 0.569615 O\n0.308772 0.665961 0.930385 O\n0.324546 0.675454 0.250000 O\n0.324546 0.324546 0.750000 O\n0.000000 0.500000 0.113187 O\n0.500000 0.000000 0.386813 O\n0.691228 0.665961 0.430385 O\n0.334039 0.308772 0.069615 O\n0.000000 0.500000 0.613187 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 2.250650376742345,
"density_atomic": 0.06767358548725697,
"volume": 354.64354115712155,
"volume_molar": 8.898805518637664,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -197.47578756,
"energy_per_atom": -8.228157815,
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"updated_at": "2021-11-28T01:38:18.800000Z",
"spacegroup": 116
},
{
"id": "mp-1207710",
"created_at": "2022-09-04T14:47:57.104829Z",
"structure_string": "Yb11 Mn12 C18\n1.0\n-5.089262 5.089262 5.089262\n5.089262 -5.089262 5.089262\n5.089262 5.089262 -5.089262\nYb Mn C\n11 12 18\ndirect\n0.411849 0.411849 0.411849 Yb\n0.588151 0.000000 0.000000 Yb\n0.000000 0.588151 0.000000 Yb\n0.000000 0.000000 0.588151 Yb\n0.250000 0.750000 0.500000 Yb\n0.750000 0.250000 0.500000 Yb\n0.750000 0.500000 0.250000 Yb\n0.250000 0.500000 0.750000 Yb\n0.500000 0.250000 0.750000 Yb\n0.500000 0.750000 0.250000 Yb\n0.000000 0.000000 0.000000 Yb\n0.844076 0.658293 0.658293 Mn\n0.155924 0.814217 0.814217 Mn\n0.000000 0.341707 0.185783 Mn\n0.658293 0.658293 0.844076 Mn\n0.000000 0.185783 0.341707 Mn\n0.814217 0.814217 0.155924 Mn\n0.341707 0.185783 0.000000 Mn\n0.185783 0.341707 0.000000 Mn\n0.658293 0.844076 0.658293 Mn\n0.185783 0.000000 0.341707 Mn\n0.341707 0.000000 0.185783 Mn\n0.814217 0.155924 0.814217 Mn\n0.567186 0.567186 0.000000 C\n0.432814 0.432814 0.000000 C\n0.567186 0.000000 0.567186 C\n0.432814 0.000000 0.432814 C\n0.000000 0.567186 0.567186 C\n0.000000 0.432814 0.432814 C\n0.496399 0.709284 0.709284 C\n0.503601 0.212885 0.212885 C\n0.000000 0.290716 0.787115 C\n0.709284 0.709284 0.496399 C\n0.000000 0.787115 0.290716 C\n0.212885 0.212885 0.503601 C\n0.290716 0.787115 0.000000 C\n0.787115 0.290716 0.000000 C\n0.709284 0.496399 0.709284 C\n0.787115 0.000000 0.290716 C\n0.290716 0.000000 0.787115 C\n0.212885 0.503601 0.212885 C\n",
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"elements": [
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],
"chemical_system": "C-Mn-Yb",
"density": 8.751770079639979,
"density_atomic": 0.07776057035565791,
"volume": 527.2595071316476,
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"formula_full": "Yb11 Mn12 C18",
"formula_reduced": "Yb11(Mn2C3)6",
"formula_anonymous": "A11B12C18",
"energy": -296.07791952,
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"updated_at": "2021-11-28T01:38:20.159000Z",
"spacegroup": 217
}
]
}