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{
"id": "mp-23245",
"created_at": "2022-09-04T14:42:14.218312Z",
"structure_string": "Er1 Bi1\n1.0\n0.000000 3.145294 3.145294\n3.145294 0.000000 3.145294\n3.145294 3.145294 0.000000\nEr Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "mp-1203397",
"created_at": "2022-09-04T14:42:07.168433Z",
"structure_string": "Zr4 Cd4 H40 C24 O68\n1.0\n17.125539 0.000000 0.000000\n0.000000 9.041459 0.000000\n0.000000 2.751512 9.706458\nZr Cd H C O\n4 4 40 24 68\ndirect\n0.404601 0.807756 0.887107 Zr\n0.904601 0.192244 0.612893 Zr\n0.595399 0.192244 0.112893 Zr\n0.095399 0.807756 0.387107 Zr\n0.381680 0.443838 0.478655 Cd\n0.881680 0.556162 0.021345 Cd\n0.618320 0.556162 0.521345 Cd\n0.118320 0.443838 0.978655 Cd\n0.447138 0.113727 0.015568 H\n0.947138 0.886273 0.484432 H\n0.552862 0.886273 0.984432 H\n0.052862 0.113727 0.515568 H\n0.435679 0.111463 0.175688 H\n0.935679 0.888537 0.324312 H\n0.564321 0.888537 0.824312 H\n0.064321 0.111463 0.675688 H\n0.201580 0.423943 0.497040 H\n0.701580 0.576057 0.002960 H\n0.798420 0.576057 0.502960 H\n0.298420 0.423943 0.997040 H\n0.225881 0.356269 0.376592 H\n0.725881 0.643731 0.123408 H\n0.774119 0.643731 0.623408 H\n0.274119 0.356269 0.876592 H\n0.248205 0.764333 0.985231 H\n0.748205 0.235667 0.514769 H\n0.751795 0.235667 0.014769 H\n0.251795 0.764333 0.485231 H\n0.275275 0.926906 0.008667 H\n0.775275 0.073094 0.491333 H\n0.724725 0.073094 0.991333 H\n0.224725 0.926906 0.508667 H\n0.293486 0.020333 0.193173 H\n0.793486 0.979667 0.306827 H\n0.706514 0.979667 0.806827 H\n0.206514 0.020333 0.693173 H\n0.266859 0.150121 0.063792 H\n0.766859 0.849879 0.436208 H\n0.733141 0.849879 0.936208 H\n0.233141 0.150121 0.563792 H\n0.603471 0.921241 0.615032 H\n0.103471 0.078759 0.884968 H\n0.396529 0.078759 0.384968 H\n0.896529 0.921241 0.115032 H\n0.602276 0.081051 0.653839 H\n0.102276 0.918949 0.846161 H\n0.397724 0.918949 0.346161 H\n0.897724 0.081051 0.153839 H\n0.561808 0.385783 0.309223 C\n0.061808 0.614217 0.190777 C\n0.438192 0.614217 0.690777 C\n0.938192 0.385783 0.809223 C\n0.650556 0.352623 0.323652 C\n0.150556 0.647377 0.176348 C\n0.349444 0.647377 0.676348 C\n0.849444 0.352623 0.823652 C\n0.404135 0.699953 0.201401 C\n0.904135 0.300047 0.298599 C\n0.595865 0.300047 0.798599 C\n0.095865 0.699953 0.701401 C\n0.377241 0.555777 0.159030 C\n0.877241 0.444223 0.340970 C\n0.622759 0.444223 0.840970 C\n0.122759 0.555777 0.659030 C\n0.888184 0.841860 0.741699 C\n0.388184 0.158140 0.758301 C\n0.111816 0.158140 0.258301 C\n0.611816 0.841860 0.241699 C\n0.408125 0.093360 0.635785 C\n0.908125 0.906640 0.864215 C\n0.591875 0.906640 0.364215 C\n0.091875 0.093360 0.135785 C\n0.528524 0.449343 0.389545 O\n0.028524 0.550657 0.110455 O\n0.471476 0.550657 0.610455 O\n0.971476 0.449343 0.889545 O\n0.470811 0.658867 0.786913 O\n0.970811 0.341133 0.713087 O\n0.529189 0.341133 0.213087 O\n0.029189 0.658867 0.286913 O\n0.321216 0.712896 0.762583 O\n0.821216 0.287104 0.737417 O\n0.678784 0.287104 0.237417 O\n0.178784 0.712896 0.262583 O\n0.311318 0.612689 0.582314 O\n0.811318 0.387311 0.917686 O\n0.688682 0.387311 0.417686 O\n0.188682 0.612689 0.082314 O\n0.924129 0.185679 0.399288 O\n0.424129 0.814321 0.100712 O\n0.075871 0.814321 0.600712 O\n0.575871 0.185679 0.899288 O\n0.903182 0.299999 0.174840 O\n0.403182 0.700001 0.325160 O\n0.096818 0.700001 0.825160 O\n0.596818 0.299999 0.674840 O\n0.375531 0.574477 0.027455 O\n0.875531 0.425523 0.472545 O\n0.624469 0.425523 0.972545 O\n0.124469 0.574477 0.527455 O\n0.857201 0.562507 0.251683 O\n0.357201 0.437493 0.248317 O\n0.142799 0.437493 0.748317 O\n0.642799 0.562507 0.751683 O\n0.896176 0.941775 0.623020 O\n0.396176 0.058225 0.876980 O\n0.103824 0.058225 0.376980 O\n0.603824 0.941775 0.123020 O\n0.366632 0.293724 0.737581 O\n0.866632 0.706276 0.762419 O\n0.633368 0.706276 0.262419 O\n0.133368 0.293724 0.237581 O\n0.410130 0.180965 0.515134 O\n0.910130 0.819035 0.984866 O\n0.589870 0.819035 0.484866 O\n0.089870 0.180965 0.015134 O\n0.577876 0.050577 0.331241 O\n0.077876 0.949423 0.168759 O\n0.422124 0.949423 0.668759 O\n0.922124 0.050577 0.831241 O\n0.469059 0.152910 0.090189 O\n0.969059 0.847090 0.409811 O\n0.530941 0.847090 0.909811 O\n0.030941 0.152910 0.590189 O\n0.241092 0.358121 0.469780 O\n0.741092 0.641879 0.030220 O\n0.758908 0.641879 0.530220 O\n0.258908 0.358121 0.969780 O\n0.282876 0.854257 0.948498 O\n0.782876 0.145743 0.551502 O\n0.717124 0.145743 0.051502 O\n0.217124 0.854257 0.448498 O\n0.260428 0.039468 0.110470 O\n0.760428 0.960532 0.389530 O\n0.739572 0.960532 0.889530 O\n0.239572 0.039468 0.610470 O\n0.615169 0.971345 0.689006 O\n0.115169 0.028655 0.810994 O\n0.384831 0.028655 0.310994 O\n0.884831 0.971345 0.189006 O\n",
"nsites": 140,
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"elements": [
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"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O-Zr",
"density": 2.4650143320037197,
"density_atomic": 0.09315034969273664,
"volume": 1502.9465854052123,
"volume_molar": 6.464968494336821,
"formula_full": "Zr4 Cd4 H40 C24 O68",
"formula_reduced": "ZrCdH10C6O17",
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"energy": -957.50122865,
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"updated_at": "2021-11-28T01:35:32.278000Z",
"spacegroup": 14
},
{
"id": "mp-734123",
"created_at": "2022-09-04T14:42:11.108993Z",
"structure_string": "Rb4 Sr4 P12 H24 O48\n1.0\n8.262353 0.000000 0.000000\n0.000000 9.277802 0.000000\n0.000000 0.000000 15.481220\nRb Sr P H O\n4 4 12 24 48\ndirect\n0.250000 0.401578 0.805892 Rb\n0.250000 0.901578 0.694108 Rb\n0.750000 0.598422 0.194108 Rb\n0.750000 0.098422 0.305892 Rb\n0.250000 0.594320 0.475302 Sr\n0.250000 0.094320 0.024698 Sr\n0.750000 0.405680 0.524698 Sr\n0.750000 0.905680 0.975302 Sr\n0.250000 0.989295 0.435363 P\n0.250000 0.489295 0.064637 P\n0.750000 0.010705 0.564637 P\n0.750000 0.510705 0.935363 P\n0.075174 0.824210 0.306465 P\n0.424826 0.324210 0.193535 P\n0.575174 0.175790 0.693535 P\n0.924826 0.675790 0.806465 P\n0.924826 0.175790 0.693535 P\n0.575174 0.675790 0.806465 P\n0.424826 0.824210 0.306465 P\n0.075174 0.324210 0.193535 P\n0.011600 0.876890 0.127056 H\n0.488400 0.376890 0.372944 H\n0.511600 0.123110 0.872944 H\n0.988400 0.623110 0.627056 H\n0.988400 0.123110 0.872944 H\n0.511600 0.623110 0.627056 H\n0.488400 0.876890 0.127056 H\n0.011600 0.376890 0.372944 H\n0.098792 0.783323 0.055896 H\n0.401208 0.283323 0.444104 H\n0.598792 0.216677 0.944104 H\n0.901208 0.716677 0.555896 H\n0.901208 0.216677 0.944104 H\n0.598792 0.716677 0.555896 H\n0.401208 0.783323 0.055896 H\n0.098792 0.283323 0.444104 H\n0.152302 0.868195 0.888812 H\n0.347698 0.368195 0.611188 H\n0.652302 0.131805 0.111188 H\n0.847698 0.631805 0.388812 H\n0.847698 0.131805 0.111188 H\n0.652302 0.631805 0.388812 H\n0.347698 0.868195 0.888812 H\n0.152302 0.368195 0.611188 H\n0.250000 0.817250 0.258433 O\n0.250000 0.317250 0.241567 O\n0.750000 0.182750 0.741567 O\n0.750000 0.682750 0.758433 O\n0.052564 0.692725 0.362146 O\n0.447436 0.192725 0.137854 O\n0.552564 0.307275 0.637854 O\n0.947436 0.807275 0.862146 O\n0.947436 0.307275 0.637854 O\n0.552564 0.807275 0.862146 O\n0.447436 0.692725 0.362146 O\n0.052564 0.192725 0.137854 O\n0.548198 0.858425 0.238966 O\n0.951802 0.358425 0.261034 O\n0.048198 0.141575 0.761034 O\n0.451802 0.641575 0.738966 O\n0.451802 0.141575 0.761034 O\n0.048198 0.641575 0.738966 O\n0.951802 0.858425 0.238966 O\n0.548198 0.358425 0.261034 O\n0.097377 0.966164 0.368174 O\n0.402623 0.466164 0.131826 O\n0.597377 0.033836 0.631826 O\n0.902623 0.533836 0.868174 O\n0.902623 0.033836 0.631826 O\n0.597377 0.533836 0.868174 O\n0.402623 0.966164 0.368174 O\n0.097377 0.466164 0.131826 O\n0.250000 0.371282 0.998249 O\n0.250000 0.871282 0.501751 O\n0.750000 0.628718 0.001751 O\n0.750000 0.128718 0.498249 O\n0.250000 0.644005 0.037763 O\n0.250000 0.144005 0.462237 O\n0.750000 0.355995 0.962237 O\n0.750000 0.855995 0.537763 O\n0.037894 0.874558 0.064505 O\n0.462106 0.374558 0.435495 O\n0.537894 0.125442 0.935495 O\n0.962106 0.625442 0.564505 O\n0.962106 0.125442 0.935495 O\n0.537894 0.625442 0.564505 O\n0.462106 0.874558 0.064505 O\n0.037894 0.374558 0.435495 O\n0.250000 0.928602 0.895426 O\n0.250000 0.428602 0.604574 O\n0.750000 0.071398 0.104574 O\n0.750000 0.571398 0.395426 O\n",
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"formula_full": "Rb4 Sr4 P12 H24 O48",
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"updated_at": "2021-11-28T01:35:42.325000Z",
"spacegroup": 62
},
{
"id": "mp-1191311",
"created_at": "2022-09-04T14:42:07.196656Z",
"structure_string": "Ba4 Mg2 Si4 O14\n1.0\n5.456261 4.256422 0.000000\n-5.456261 4.256422 0.000000\n0.000000 3.044638 8.005674\nBa Mg Si O\n4 2 4 14\ndirect\n0.184115 0.269426 0.024749 Ba\n0.730574 0.815885 0.475251 Ba\n0.815885 0.730574 0.975251 Ba\n0.269426 0.184115 0.524749 Ba\n0.257274 0.742726 0.250000 Mg\n0.742726 0.257274 0.750000 Mg\n0.395939 0.830072 0.865036 Si\n0.169928 0.604061 0.634964 Si\n0.604061 0.169928 0.134964 Si\n0.830072 0.395939 0.365036 Si\n0.332666 0.667334 0.750000 O\n0.667334 0.332666 0.250000 O\n0.644191 0.956222 0.771990 O\n0.043778 0.355809 0.728010 O\n0.355809 0.043778 0.228010 O\n0.956222 0.644191 0.271990 O\n0.375895 0.673471 0.046077 O\n0.326529 0.624105 0.453923 O\n0.624105 0.326529 0.953923 O\n0.673471 0.375895 0.546077 O\n0.243953 0.976214 0.868879 O\n0.023786 0.756047 0.631121 O\n0.756047 0.023786 0.131121 O\n0.976214 0.243953 0.368879 O\n",
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"density": 4.1720089850651885,
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"volume": 371.84993737718816,
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"formula_full": "Ba4 Mg2 Si4 O14",
"formula_reduced": "Ba2MgSi2O7",
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{
"id": "mp-11700",
"created_at": "2022-09-04T14:42:14.225118Z",
"structure_string": "Ba2 Cu2 Sb2\n1.0\n2.315501 -4.010566 0.000000\n2.315501 4.010566 0.000000\n0.000000 0.000000 9.589830\nBa Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 6,
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"formula_full": "Ba2 Cu2 Sb2",
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"spacegroup": 194
},
{
"id": "mp-1070601",
"created_at": "2022-09-04T14:42:07.206514Z",
"structure_string": "La2 Bi1 O2\n1.0\n-2.047121 2.047121 7.146054\n2.047121 -2.047121 7.146054\n2.047121 2.047121 -7.146054\nLa Bi O\n2 1 2\ndirect\n0.665857 0.665857 0.000000 La\n0.334143 0.334143 0.000000 La\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
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{
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