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{
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{
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{
"id": "mp-4022",
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"structure_string": "Zr4 Co2 Si4\n1.0\n1.947968 4.974371 0.000000\n-1.947968 4.974371 0.000000\n0.000000 4.533051 8.324745\nZr Co Si\n4 2 4\ndirect\n0.812611 0.812611 0.102269 Zr\n0.187389 0.187389 0.897731 Zr\n0.996778 0.996778 0.675770 Zr\n0.003222 0.003222 0.324230 Zr\n0.277184 0.277184 0.372679 Co\n0.722816 0.722816 0.627321 Co\n0.643681 0.643681 0.431018 Si\n0.356319 0.356319 0.568982 Si\n0.512660 0.512660 0.123562 Si\n0.487340 0.487340 0.876438 Si\n",
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"volume": 161.33215168641183,
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"formula_full": "Zr4 Co2 Si4",
"formula_reduced": "Zr2CoSi2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:37:32.262000Z",
"spacegroup": 12
},
{
"id": "mp-29152",
"created_at": "2022-09-04T14:47:25.218879Z",
"structure_string": "Zr4 Co2 P2\n1.0\n3.660490 0.000000 0.000000\n0.000000 5.272492 0.000000\n0.000000 2.582509 6.964956\nZr Co P\n4 2 2\ndirect\n0.750000 0.774598 0.435784 Zr\n0.250000 0.225402 0.564216 Zr\n0.750000 0.292322 0.919443 Zr\n0.250000 0.707678 0.080557 Zr\n0.750000 0.353643 0.289411 Co\n0.250000 0.646357 0.710589 Co\n0.750000 0.858227 0.788701 P\n0.250000 0.141773 0.211299 P\n",
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"formula_full": "Zr4 Co2 P2",
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"updated_at": "2021-11-28T01:38:10.612000Z",
"spacegroup": 11
},
{
"id": "mp-1215659",
"created_at": "2022-09-04T14:42:46.194645Z",
"structure_string": "Zr4 Co2 Mo6\n1.0\n-2.627624 -4.551585 0.000000\n-5.255248 0.000000 0.000000\n0.000000 0.000000 -8.747189\nZr Co Mo\n4 2 6\ndirect\n0.333341 0.333329 0.559343 Zr\n0.666659 0.666671 0.440657 Zr\n0.666659 0.666671 0.059343 Zr\n0.333341 0.333329 0.940657 Zr\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.831635 0.336748 0.750000 Mo\n0.336742 0.831629 0.750000 Mo\n0.831635 0.831617 0.750000 Mo\n0.168365 0.663252 0.250000 Mo\n0.663258 0.168371 0.250000 Mo\n0.168365 0.168383 0.250000 Mo\n",
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"Mo"
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"density": 8.399927270713412,
"density_atomic": 0.05735309545037601,
"volume": 209.23020642160174,
"volume_molar": 10.500114619289514,
"formula_full": "Zr4 Co2 Mo6",
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"formula_anonymous": "AB2C3",
"energy": -115.07260538,
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"updated_at": "2021-11-28T01:36:07.063000Z",
"spacegroup": 194
},
{
"id": "mp-628",
"created_at": "2022-09-04T14:44:13.195416Z",
"structure_string": "Zr4 Co2\n1.0\n-3.177829 3.177829 2.767551\n3.177829 -3.177829 2.767551\n3.177829 3.177829 -2.767551\nZr Co\n4 2\ndirect\n0.672424 0.172424 0.844848 Zr\n0.327576 0.827576 0.155152 Zr\n0.827576 0.672424 0.500000 Zr\n0.172424 0.327576 0.500000 Zr\n0.750000 0.750000 0.000000 Co\n0.250000 0.250000 0.000000 Co\n",
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"formula_full": "Zr4 Co2",
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"updated_at": "2021-11-28T01:36:28.622000Z",
"spacegroup": 140
},
{
"id": "mp-1215379",
"created_at": "2022-09-04T14:43:41.306926Z",
"structure_string": "Zr4 Co1 Ni1\n1.0\n-3.232268 3.232268 2.690395\n3.232268 -3.232268 2.690395\n3.232268 3.232268 -2.690395\nZr Co Ni\n4 1 1\ndirect\n0.915980 0.415980 0.831959 Zr\n0.584020 0.084020 0.168041 Zr\n0.084020 0.915980 0.500000 Zr\n0.415980 0.584020 0.500000 Zr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Ni\n",
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"updated_at": "2021-11-28T01:36:17.857000Z",
"spacegroup": 97
},
{
"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",
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"elements": [
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"chemical_system": "C-Cd-H-O-Zr",
"density": 2.4650143320037197,
"density_atomic": 0.09315034969273664,
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"volume_molar": 6.464968494336821,
"formula_full": "Zr4 Cd4 H40 C24 O68",
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"spacegroup": 14
},
{
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