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{
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"results": [
{
"id": "mp-12492",
"created_at": "2022-09-04T14:46:26.992816Z",
"structure_string": "Cs2 Lu2 Cd2 Te6\n1.0\n2.248419 -8.687541 0.000000\n2.248419 8.687541 0.000000\n0.000000 0.000000 11.785572\nCs Lu Cd Te\n2 2 2 6\ndirect\n0.249180 0.750820 0.250000 Cs\n0.750820 0.249180 0.750000 Cs\n0.000000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.539047 0.460953 0.250000 Cd\n0.460953 0.539047 0.750000 Cd\n0.618363 0.381637 0.042338 Te\n0.381637 0.618363 0.957662 Te\n0.063833 0.936167 0.750000 Te\n0.936167 0.063833 0.250000 Te\n0.618363 0.381637 0.457662 Te\n0.381637 0.618363 0.542338 Te\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cd-Cs-Lu-Te",
"density": 5.792752793650321,
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"volume": 460.42063009548536,
"volume_molar": 23.10598202702421,
"formula_full": "Cs2 Lu2 Cd2 Te6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "mp-1202328",
"created_at": "2022-09-04T14:46:26.866883Z",
"structure_string": "Cs8 Ca4 V8 O28\n1.0\n6.185912 0.000000 0.000000\n0.000000 10.747375 0.000000\n0.000000 7.172588 14.029633\nCs Ca V O\n8 4 8 28\ndirect\n0.227897 0.033428 0.828084 Cs\n0.272103 0.033428 0.328084 Cs\n0.772103 0.966572 0.171916 Cs\n0.727897 0.966572 0.671916 Cs\n0.767085 0.514774 0.350332 Cs\n0.732915 0.514774 0.850332 Cs\n0.232915 0.485226 0.649668 Cs\n0.267085 0.485226 0.149668 Cs\n0.255959 0.236292 0.514589 Ca\n0.244041 0.236292 0.014589 Ca\n0.744041 0.763708 0.485411 Ca\n0.755959 0.763708 0.985411 Ca\n0.228871 0.828668 0.621938 V\n0.271129 0.828668 0.121938 V\n0.771129 0.171332 0.378062 V\n0.728871 0.171332 0.878062 V\n0.238294 0.665413 0.867763 V\n0.261706 0.665413 0.367763 V\n0.761706 0.334587 0.132237 V\n0.738294 0.334587 0.632237 V\n0.429335 0.811702 0.553133 O\n0.070665 0.811702 0.053133 O\n0.570665 0.188298 0.446867 O\n0.929335 0.188298 0.946867 O\n0.980910 0.778310 0.598136 O\n0.519090 0.778310 0.098136 O\n0.019090 0.221690 0.401864 O\n0.480910 0.221690 0.901864 O\n0.219883 0.994276 0.613959 O\n0.280117 0.994276 0.113959 O\n0.780117 0.005724 0.386041 O\n0.719883 0.005724 0.886041 O\n0.303063 0.703789 0.744440 O\n0.196937 0.703789 0.244440 O\n0.696937 0.296211 0.255560 O\n0.803063 0.296211 0.755560 O\n0.999976 0.746726 0.871120 O\n0.500024 0.746726 0.371120 O\n0.000024 0.253274 0.128880 O\n0.499976 0.253274 0.628880 O\n0.214952 0.486751 0.927860 O\n0.285048 0.486751 0.427860 O\n0.785048 0.513249 0.072140 O\n0.714952 0.513249 0.572140 O\n0.454151 0.725272 0.907543 O\n0.045849 0.725272 0.407543 O\n0.545849 0.274728 0.092457 O\n0.954151 0.274728 0.592457 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-Cs-O-V",
"density": 3.70139921822707,
"density_atomic": 0.051462251954147935,
"volume": 932.722494203465,
"volume_molar": 11.702054479399063,
"formula_full": "Cs8 Ca4 V8 O28",
"formula_reduced": "Cs2CaV2O7",
"formula_anonymous": "AB2C2D7",
"energy": -352.99336879000003,
"energy_per_atom": -7.354028516458334,
"energy_above_hull": null,
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"energy_uncorrected": -320.15736879,
"band_gap": 3.4021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.786000Z",
"spacegroup": 14
},
{
"id": "mp-560464",
"created_at": "2022-09-04T14:46:24.378849Z",
"structure_string": "U4 Tl8 Te8 O32\n1.0\n8.506090 0.000000 0.000000\n0.000000 5.536822 0.000000\n0.000000 4.834396 21.411738\nU Tl Te O\n4 8 8 32\ndirect\n0.674763 0.596888 0.642555 U\n0.325237 0.403112 0.357445 U\n0.825237 0.596888 0.142555 U\n0.174763 0.403112 0.857445 U\n0.613490 0.792721 0.450337 Tl\n0.665159 0.416706 0.852752 Tl\n0.165159 0.583294 0.647248 Tl\n0.113490 0.207279 0.049663 Tl\n0.886510 0.792721 0.950337 Tl\n0.334841 0.583294 0.147248 Tl\n0.834841 0.416706 0.352752 Tl\n0.386510 0.207279 0.549663 Tl\n0.577271 0.988113 0.269557 Te\n0.582959 0.175091 0.052656 Te\n0.422729 0.011887 0.730443 Te\n0.917041 0.175091 0.552656 Te\n0.922729 0.988113 0.769557 Te\n0.417041 0.824909 0.947344 Te\n0.077271 0.011887 0.230443 Te\n0.082959 0.824909 0.447344 Te\n0.536186 0.772386 0.582313 O\n0.404464 0.180859 0.289192 O\n0.595536 0.819141 0.710808 O\n0.988304 0.672930 0.821270 O\n0.341422 0.893184 0.021963 O\n0.368642 0.124580 0.888744 O\n0.904464 0.819141 0.210808 O\n0.180627 0.577133 0.299790 O\n0.011696 0.327070 0.178730 O\n0.680627 0.422867 0.200210 O\n0.753565 0.378641 0.070323 O\n0.963814 0.772386 0.082313 O\n0.819373 0.422867 0.700210 O\n0.730314 0.034959 0.326960 O\n0.658578 0.106816 0.978037 O\n0.253565 0.621359 0.429677 O\n0.158578 0.893184 0.521963 O\n0.036186 0.227614 0.917687 O\n0.095536 0.180859 0.789192 O\n0.631358 0.875420 0.111256 O\n0.246435 0.621359 0.929677 O\n0.488304 0.327070 0.678730 O\n0.319373 0.577133 0.799790 O\n0.841422 0.106816 0.478037 O\n0.769686 0.034959 0.826960 O\n0.511696 0.672930 0.321270 O\n0.230314 0.965041 0.173040 O\n0.868642 0.875420 0.611256 O\n0.746435 0.378641 0.570323 O\n0.269686 0.965041 0.673040 O\n0.463814 0.227614 0.417687 O\n0.131358 0.124580 0.388744 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"U",
"Tl",
"Te",
"O"
],
"chemical_system": "O-Te-Tl-U",
"density": 6.784220274240877,
"density_atomic": 0.051565696440287405,
"volume": 1008.4223348018874,
"volume_molar": 11.6785793186631,
"formula_full": "U4 Tl8 Te8 O32",
"formula_reduced": "UTl2(TeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -355.79514569,
"energy_per_atom": -6.842214340192308,
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"energy_uncorrected": -333.81114569,
"band_gap": 1.963,
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"is_magnetic": false,
"total_magnetization": 0.0019529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.922000Z",
"spacegroup": 14
},
{
"id": "mp-1096664",
"created_at": "2022-09-04T14:46:26.910956Z",
"structure_string": "Sr2 Zn1 Pb1\n1.0\n-6.784940 6.896298 9.744662\n6.784940 -6.896298 9.744662\n6.784940 6.896298 -9.744662\nSr Zn Pb\n2 1 1\ndirect\n0.000000 0.254968 0.254968 Sr\n0.000000 0.745032 0.745032 Sr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Pb"
],
"chemical_system": "Pb-Sr-Zn",
"density": 0.40774806032006405,
"density_atomic": 0.0021931644056036475,
"volume": 1823.8486771806959,
"volume_molar": 274.5868364730488,
"formula_full": "Sr2 Zn1 Pb1",
"formula_reduced": "Sr2ZnPb",
"formula_anonymous": "ABC2",
"energy": -3.73261368,
"energy_per_atom": -0.93315342,
"energy_above_hull": null,
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"energy_uncorrected": -3.73261368,
"band_gap": 0.1513999999999999,
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"is_magnetic": true,
"total_magnetization": 2.0000701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.901000Z",
"spacegroup": 71
},
{
"id": "mp-1185642",
"created_at": "2022-09-04T14:46:27.093233Z",
"structure_string": "Mg149 Zn1\n1.0\n13.823068 -7.980757 -0.000000\n-0.000000 15.961512 0.000000\n0.000000 -0.000000 15.631200\nMg Zn\n149 1\ndirect\n0.197068 0.000953 -0.000000 Mg\n0.803885 0.000953 -0.000000 Mg\n0.197068 0.196115 -0.000000 Mg\n0.999047 0.196115 -0.000000 Mg\n0.399044 0.199523 -0.000000 Mg\n0.800477 0.199523 -0.000000 Mg\n0.599858 0.199716 -0.000000 Mg\n0.199165 0.398331 -0.000000 Mg\n0.399330 0.399385 -0.000000 Mg\n0.000055 0.399385 -0.000000 Mg\n0.599858 0.400141 -0.000000 Mg\n0.800284 0.400141 -0.000000 Mg\n0.199811 0.599906 -0.000000 Mg\n0.400094 0.599906 -0.000000 Mg\n0.600615 0.600669 -0.000000 Mg\n0.000055 0.600670 -0.000000 Mg\n0.800477 0.600956 -0.000000 Mg\n0.400094 0.800189 -0.000000 Mg\n0.199165 0.800834 -0.000000 Mg\n0.601669 0.800834 -0.000000 Mg\n0.803885 0.802932 -0.000000 Mg\n0.999047 0.802932 -0.000000 Mg\n0.600615 0.999946 -0.000000 Mg\n0.399330 0.999946 -0.000000 Mg\n0.065473 0.130945 0.163790 Mg\n0.065473 0.934527 0.163790 Mg\n0.869055 0.934527 0.163790 Mg\n0.066228 0.332206 0.166079 Mg\n0.265978 0.332206 0.166079 Mg\n0.667794 0.734022 0.166079 Mg\n0.066228 0.734022 0.166079 Mg\n0.667794 0.933772 0.166079 Mg\n0.265978 0.933772 0.166079 Mg\n0.266439 0.532878 0.166400 Mg\n0.266439 0.733560 0.166400 Mg\n0.467122 0.733561 0.166400 Mg\n0.466689 0.533310 0.166378 Mg\n0.066620 0.533311 0.166378 Mg\n0.466689 0.933379 0.166378 Mg\n0.666667 0.333333 0.166580 Mg\n0.466751 0.133325 0.166518 Mg\n0.666574 0.133325 0.166518 Mg\n0.466751 0.333426 0.166518 Mg\n0.866675 0.333426 0.166518 Mg\n0.666574 0.533249 0.166518 Mg\n0.866675 0.533249 0.166518 Mg\n0.267251 0.133626 0.167027 Mg\n0.866375 0.133626 0.167027 Mg\n0.866375 0.732749 0.167027 Mg\n0.000000 -0.000000 0.332230 Mg\n0.800432 0.999819 0.332916 Mg\n0.199386 0.999820 0.332916 Mg\n0.000180 0.199568 0.332916 Mg\n0.199386 0.199568 0.332916 Mg\n0.800432 0.800613 0.332916 Mg\n0.000180 0.800614 0.332916 Mg\n0.600251 0.999932 0.333044 Mg\n0.399680 0.999932 0.333044 Mg\n0.000069 0.399748 0.333044 Mg\n0.399680 0.399748 0.333044 Mg\n0.000069 0.600320 0.333044 Mg\n0.600251 0.600320 0.333044 Mg\n0.199889 0.399778 0.333022 Mg\n0.600221 0.800111 0.333022 Mg\n0.199889 0.800111 0.333022 Mg\n0.599977 0.199954 0.333177 Mg\n0.599977 0.400023 0.333177 Mg\n0.800046 0.400023 0.333177 Mg\n0.200014 0.600007 0.333195 Mg\n0.399993 0.600007 0.333195 Mg\n0.399993 0.799985 0.333195 Mg\n0.800091 0.199908 0.333382 Mg\n0.399819 0.199909 0.333382 Mg\n0.800091 0.600182 0.333382 Mg\n0.066499 0.132997 0.500000 Mg\n0.866804 0.133196 0.500000 Mg\n0.266393 0.133196 0.500000 Mg\n0.666592 0.133260 0.500000 Mg\n0.466669 0.133261 0.500000 Mg\n0.066403 0.332972 0.500000 Mg\n0.266570 0.332972 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866739 0.333408 0.500000 Mg\n0.466669 0.333408 0.500000 Mg\n0.266526 0.533053 0.500000 Mg\n0.466773 0.533227 0.500000 Mg\n0.066454 0.533227 0.500000 Mg\n0.866739 0.533332 0.500000 Mg\n0.666592 0.533332 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.466947 0.733474 0.500000 Mg\n0.066403 0.733430 0.500000 Mg\n0.667028 0.733430 0.500000 Mg\n0.866804 0.733607 0.500000 Mg\n0.066499 0.933501 0.500000 Mg\n0.867003 0.933501 0.500000 Mg\n0.466773 0.933546 0.500000 Mg\n0.266570 0.933597 0.500000 Mg\n0.667028 0.933597 0.500000 Mg\n0.800091 0.199908 0.666617 Mg\n0.399819 0.199909 0.666617 Mg\n0.800091 0.600182 0.666617 Mg\n0.200014 0.600007 0.666805 Mg\n0.399993 0.600007 0.666805 Mg\n0.399993 0.799985 0.666805 Mg\n0.599977 0.199954 0.666823 Mg\n0.599977 0.400023 0.666823 Mg\n0.800046 0.400023 0.666823 Mg\n0.199889 0.399778 0.666978 Mg\n0.600221 0.800111 0.666978 Mg\n0.199889 0.800111 0.666978 Mg\n0.600251 0.999932 0.666956 Mg\n0.399680 0.999932 0.666956 Mg\n0.000069 0.399748 0.666956 Mg\n0.399680 0.399748 0.666956 Mg\n0.000069 0.600320 0.666956 Mg\n0.600251 0.600320 0.666956 Mg\n0.800432 0.999819 0.667084 Mg\n0.199386 0.999820 0.667084 Mg\n0.000180 0.199568 0.667084 Mg\n0.199386 0.199568 0.667084 Mg\n0.800432 0.800613 0.667084 Mg\n0.000180 0.800614 0.667084 Mg\n0.000000 -0.000000 0.667769 Mg\n0.267251 0.133626 0.832973 Mg\n0.866375 0.133626 0.832973 Mg\n0.866375 0.732749 0.832973 Mg\n0.466751 0.133325 0.833482 Mg\n0.666574 0.133325 0.833482 Mg\n0.466751 0.333426 0.833482 Mg\n0.866675 0.333426 0.833482 Mg\n0.666574 0.533249 0.833482 Mg\n0.866675 0.533249 0.833482 Mg\n0.666667 0.333333 0.833420 Mg\n0.466689 0.533310 0.833622 Mg\n0.066620 0.533311 0.833622 Mg\n0.466689 0.933379 0.833622 Mg\n0.266439 0.532878 0.833600 Mg\n0.266439 0.733560 0.833600 Mg\n0.467122 0.733561 0.833600 Mg\n0.066228 0.332206 0.833920 Mg\n0.265978 0.332206 0.833920 Mg\n0.667794 0.734022 0.833920 Mg\n0.066228 0.734022 0.833920 Mg\n0.667794 0.933772 0.833920 Mg\n0.265978 0.933772 0.833920 Mg\n0.065473 0.130945 0.836210 Mg\n0.065473 0.934527 0.836210 Mg\n0.869055 0.934527 0.836210 Mg\n0.000000 -0.000000 -0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7751466785679675,
"density_atomic": 0.04349311027102134,
"volume": 3448.8221022892044,
"volume_molar": 13.846194770789804,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"energy": -243.85994611000004,
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"updated_at": "2021-11-28T01:37:35.255000Z",
"spacegroup": 187
},
{
"id": "mp-779073",
"created_at": "2022-09-04T14:46:27.113936Z",
"structure_string": "Li6 Mn6 F18\n1.0\n11.770353 -2.987523 0.000000\n11.770353 2.987523 0.000000\n11.012067 0.000000 5.118680\nLi Mn F\n6 6 18\ndirect\n0.563981 0.936019 0.250000 Li\n0.250000 0.563981 0.936019 Li\n0.063981 0.750000 0.436019 Li\n0.936019 0.250000 0.563981 Li\n0.750000 0.436019 0.063981 Li\n0.436019 0.063981 0.750000 Li\n0.500000 0.500000 0.500000 Mn\n0.155763 0.155763 0.155763 Mn\n0.344237 0.344237 0.344237 Mn\n0.655763 0.655763 0.655763 Mn\n0.844237 0.844237 0.844237 Mn\n0.000000 0.000000 0.000000 Mn\n0.500241 0.866052 0.208887 F\n0.633948 0.999759 0.291113 F\n0.591593 0.591593 0.591593 F\n0.000241 0.708887 0.366052 F\n0.133948 0.791113 0.499759 F\n0.208887 0.500241 0.866052 F\n0.250000 0.250000 0.250000 F\n0.291113 0.633948 0.999759 F\n0.091593 0.091593 0.091593 F\n0.908407 0.908407 0.908407 F\n0.708887 0.366052 0.000241 F\n0.750000 0.750000 0.750000 F\n0.791113 0.499759 0.133948 F\n0.866052 0.208887 0.500241 F\n0.999759 0.291113 0.633948 F\n0.408407 0.408407 0.408407 F\n0.366052 0.000241 0.708887 F\n0.499759 0.133948 0.791113 F\n",
"nsites": 30,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.2900267847929627,
"density_atomic": 0.08333597748187437,
"volume": 359.9885776407317,
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"formula_full": "Li6 Mn6 F18",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -190.64300351,
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"updated_at": "2021-11-28T01:37:40.621000Z",
"spacegroup": 167
},
{
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