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{
"id": "mp-1201407",
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"structure_string": "V8 Co2 H8 C8 N4 O20\n1.0\n3.551440 -7.225555 0.000000\n3.551440 7.225555 0.000000\n0.000000 0.000000 11.684424\nV Co H C N O\n8 2 8 8 4 20\ndirect\n0.347438 0.922582 0.604174 V\n0.077418 0.652562 0.395825 V\n0.347438 0.922582 0.895825 V\n0.077418 0.652562 0.104175 V\n0.652562 0.077418 0.395826 V\n0.922582 0.347438 0.604174 V\n0.652562 0.077418 0.104175 V\n0.922582 0.347438 0.895826 V\n0.174551 0.174551 0.750000 Co\n0.825449 0.825449 0.250000 Co\n0.851166 0.851166 0.571281 H\n0.148834 0.148834 0.428719 H\n0.851166 0.851166 0.928719 H\n0.148834 0.148834 0.071281 H\n0.496052 0.496052 0.573916 H\n0.503948 0.503948 0.426084 H\n0.496052 0.496052 0.926084 H\n0.503948 0.503948 0.073916 H\n0.773607 0.773607 0.651580 C\n0.226393 0.226393 0.348420 C\n0.773607 0.773607 0.848420 C\n0.226393 0.226393 0.151580 C\n0.577323 0.577323 0.652375 C\n0.422677 0.422677 0.347625 C\n0.577323 0.577323 0.847625 C\n0.422677 0.422677 0.152375 C\n0.479165 0.479165 0.750000 N\n0.520835 0.520835 0.250000 N\n0.870919 0.870919 0.750000 N\n0.129081 0.129081 0.250000 N\n0.274581 0.075851 0.623383 O\n0.924149 0.725419 0.376617 O\n0.274581 0.075851 0.876617 O\n0.924149 0.725419 0.123383 O\n0.725419 0.924149 0.376617 O\n0.075851 0.274581 0.623383 O\n0.725419 0.924149 0.123383 O\n0.075851 0.274581 0.876617 O\n0.356952 0.901054 0.431792 O\n0.098946 0.643048 0.568208 O\n0.356952 0.901054 0.068208 O\n0.098946 0.643048 0.931792 O\n0.643048 0.098946 0.568208 O\n0.901054 0.356952 0.431792 O\n0.643048 0.098946 0.931792 O\n0.901054 0.356952 0.068208 O\n0.375657 0.862055 0.750000 O\n0.137945 0.624343 0.250000 O\n0.624343 0.137945 0.250000 O\n0.862055 0.375657 0.750000 O\n",
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"Co",
"H",
"C",
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"O"
],
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"formula_full": "V8 Co2 H8 C8 N4 O20",
"formula_reduced": "V4CoH4C4(NO5)2",
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"spacegroup": 63
},
{
"id": "mp-1226479",
"created_at": "2022-09-04T14:42:22.339321Z",
"structure_string": "Cr2 H30 N12 Cl4 O2\n1.0\n5.180856 4.741572 0.000000\n-5.191403 4.753236 0.000000\n0.000000 0.000000 10.682454\nCr H N Cl O\n2 30 12 4 2\ndirect\n0.797721 0.797850 0.750000 Cr\n0.202279 0.202150 0.250000 Cr\n0.923917 0.444206 0.750000 H\n0.556350 0.072029 0.250000 H\n0.076083 0.555794 0.250000 H\n0.443650 0.927971 0.750000 H\n0.687470 0.689482 0.516197 H\n0.312530 0.310518 0.483803 H\n0.687470 0.689482 0.983803 H\n0.312530 0.310518 0.016197 H\n0.075021 0.595091 0.672157 H\n0.402886 0.923414 0.327654 H\n0.075021 0.595091 0.827843 H\n0.402886 0.923414 0.172346 H\n0.924979 0.404909 0.327843 H\n0.597114 0.076586 0.672346 H\n0.924979 0.404909 0.172157 H\n0.597114 0.076586 0.827654 H\n0.919186 0.759819 0.516729 H\n0.240060 0.080113 0.482813 H\n0.919186 0.759819 0.983271 H\n0.240060 0.080113 0.017187 H\n0.080814 0.240181 0.483271 H\n0.759940 0.919887 0.517187 H\n0.080814 0.240181 0.016729 H\n0.759940 0.919887 0.982813 H\n0.584829 0.482433 0.672361 H\n0.584829 0.482433 0.827639 H\n0.415171 0.517567 0.327639 H\n0.415171 0.517567 0.172361 H\n0.441879 0.614801 0.750000 H\n0.558121 0.385199 0.250000 H\n0.788474 0.789018 0.551665 N\n0.211526 0.210982 0.448335 N\n0.788474 0.789018 0.948335 N\n0.211526 0.210982 0.051665 N\n0.988015 0.988035 0.750000 N\n0.011985 0.011965 0.250000 N\n0.988344 0.580381 0.750000 N\n0.418889 0.010385 0.250000 N\n0.011656 0.419619 0.250000 N\n0.581111 0.989615 0.750000 N\n0.575565 0.567981 0.750000 N\n0.424435 0.432019 0.250000 N\n0.283721 0.715336 0.497627 Cl\n0.283721 0.715336 0.002373 Cl\n0.716279 0.284664 0.502373 Cl\n0.716279 0.284664 0.997627 Cl\n0.116494 0.115570 0.750000 O\n0.883506 0.884430 0.250000 O\n",
"nsites": 50,
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"elements": [
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"H",
"N",
"Cl",
"O"
],
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"formula_full": "Cr2 H30 N12 Cl4 O2",
"formula_reduced": "CrH15N6Cl2O",
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"energy": -270.77943547,
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"spacegroup": 11
},
{
"id": "mp-677704",
"created_at": "2022-09-04T14:42:12.981394Z",
"structure_string": "Sb4 H20 C6 N2 Cl18\n1.0\n10.096801 0.000000 0.000000\n0.642441 11.588088 0.000000\n0.755697 0.804963 11.789688\nSb H C N Cl\n4 20 6 2 18\ndirect\n0.057843 0.989992 0.013660 Sb\n0.682355 0.884336 0.618892 Sb\n0.411923 0.928874 0.538057 Sb\n0.783616 0.959745 0.077689 Sb\n0.424770 0.337118 0.566052 H\n0.685225 0.583651 0.469066 H\n0.726522 0.822059 0.357531 H\n0.095865 0.278004 0.324092 H\n0.647659 0.604977 0.418299 H\n0.657952 0.835273 0.385190 H\n0.332822 0.102897 0.280759 H\n0.375916 0.508721 0.398322 H\n0.774102 0.109640 0.021747 H\n0.891544 0.329313 0.350517 H\n0.414240 0.349180 0.068421 H\n0.903990 0.344577 0.288061 H\n0.889847 0.500654 0.100322 H\n0.690284 0.213227 0.232143 H\n0.084519 0.900894 0.133912 H\n0.081645 0.669129 0.068537 H\n0.633488 0.321366 0.152250 H\n0.240373 0.728516 0.089527 H\n0.233713 0.619930 0.987823 H\n0.946547 0.253114 0.972411 H\n0.032878 0.643566 0.771757 C\n0.622241 0.719967 0.689568 C\n0.993769 0.325628 0.919458 C\n0.066152 0.460825 0.512794 C\n0.179438 0.691020 0.030029 C\n0.519013 0.362370 0.599102 C\n0.606580 0.265791 0.220681 N\n0.185524 0.286050 0.276154 N\n0.152416 0.800885 0.915332 Cl\n0.475812 0.398637 0.980577 Cl\n0.881666 0.632750 0.828109 Cl\n0.064339 0.275719 0.798796 Cl\n0.679621 0.977008 0.797839 Cl\n0.294794 0.992625 0.704540 Cl\n0.546895 0.274012 0.715281 Cl\n0.486477 0.644830 0.686144 Cl\n0.906319 0.441598 0.570846 Cl\n0.453178 0.116852 0.451904 Cl\n0.068408 0.588670 0.431375 Cl\n0.600939 0.356001 0.334371 Cl\n0.467826 0.740597 0.227807 Cl\n0.874333 0.055573 0.236404 Cl\n0.284114 0.021334 0.228692 Cl\n0.890109 0.754029 0.194163 Cl\n0.135292 0.343922 0.151025 Cl\n0.502207 0.607955 0.127970 Cl\n",
"nsites": 50,
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"elements": [
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"H",
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],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.4992382930479078,
"density_atomic": 0.03624700359264046,
"volume": 1379.4243673745195,
"volume_molar": 16.614175416206617,
"formula_full": "Sb4 H20 C6 N2 Cl18",
"formula_reduced": "Sb2H10C3NCl9",
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"energy": -183.44029882,
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},
{
"id": "mp-721239",
"created_at": "2022-09-04T14:42:20.927466Z",
"structure_string": "Li20 Ge2 P4 Se24\n1.0\n9.052848 0.000000 0.000000\n-0.052231 9.399668 0.000000\n-0.164772 -0.461756 13.682423\nLi Ge P Se\n20 2 4 24\ndirect\n0.988746 0.516120 0.954203 Li\n0.965557 0.516915 0.425775 Li\n0.509186 0.965927 0.546876 Li\n0.496775 0.993504 0.049429 Li\n0.257243 0.291259 0.158198 Li\n0.744747 0.747273 0.281854 Li\n0.217535 0.817680 0.755048 Li\n0.231193 0.756560 0.251687 Li\n0.753235 0.218812 0.350358 Li\n0.462265 0.515178 0.751544 Li\n0.230361 0.226451 0.364685 Li\n0.733136 0.257406 0.857006 Li\n0.247790 0.759715 0.006580 Li\n0.741566 0.264360 0.132497 Li\n0.763717 0.725814 0.689697 Li\n0.223454 0.261539 0.919822 Li\n0.745585 0.759297 0.009040 Li\n0.241902 0.721286 0.484147 Li\n0.784406 0.214148 0.625344 Li\n0.241070 0.211538 0.649480 Li\n0.996754 0.487142 0.182995 Ge\n0.508876 0.991787 0.816442 Ge\n0.992682 0.965601 0.501582 P\n0.492460 0.515104 0.992937 P\n0.009111 0.481987 0.684280 P\n0.487912 0.009802 0.310695 P\n0.988407 0.183106 0.443580 Se\n0.005391 0.790284 0.386182 Se\n0.289350 0.533902 0.898179 Se\n0.689510 0.533986 0.896169 Se\n0.496623 0.698559 0.101372 Se\n0.485540 0.304810 0.060769 Se\n0.202412 0.945436 0.590396 Se\n0.795907 0.945736 0.593334 Se\n0.005485 0.291335 0.064627 Se\n0.000387 0.712031 0.104166 Se\n0.218507 0.485319 0.598868 Se\n0.809211 0.491408 0.586961 Se\n0.486887 0.795381 0.376074 Se\n0.496143 0.183894 0.425900 Se\n0.280682 0.990078 0.906181 Se\n0.719070 0.999569 0.922126 Se\n0.991555 0.666181 0.791344 Se\n0.003507 0.275245 0.761046 Se\n0.775402 0.466624 0.273471 Se\n0.204199 0.479763 0.292929 Se\n0.517337 0.203503 0.721092 Se\n0.491048 0.793488 0.700552 Se\n0.691148 0.014175 0.219084 Se\n0.286431 0.031084 0.216603 Se\n",
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"formula_full": "Li20 Ge2 P4 Se24",
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{
"id": "mp-696128",
"created_at": "2022-09-04T14:42:22.316433Z",
"structure_string": "Li20 Ge2 P4 S24\n1.0\n8.787646 0.000000 0.000000\n0.000000 8.787646 0.000000\n0.000000 0.000000 12.657546\nLi Ge P S\n20 2 4 24\ndirect\n0.228698 0.272950 0.294563 Li\n0.771302 0.727050 0.294563 Li\n0.272950 0.771302 0.794563 Li\n0.727050 0.228698 0.794563 Li\n0.228698 0.727050 0.294563 Li\n0.771302 0.272950 0.294563 Li\n0.272950 0.228698 0.794563 Li\n0.727050 0.771302 0.794563 Li\n0.000000 0.000000 0.939730 Li\n0.000000 0.000000 0.439730 Li\n0.500000 0.500000 0.548020 Li\n0.500000 0.500000 0.048020 Li\n0.256318 0.724772 0.036663 Li\n0.743682 0.275228 0.036663 Li\n0.275228 0.256318 0.536663 Li\n0.724772 0.743682 0.536663 Li\n0.275228 0.743682 0.536663 Li\n0.724772 0.256318 0.536663 Li\n0.256318 0.275228 0.036663 Li\n0.743682 0.724772 0.036663 Li\n0.500000 0.500000 0.801028 Ge\n0.500000 0.500000 0.301028 Ge\n0.000000 0.000000 0.686051 P\n0.000000 0.000000 0.186051 P\n0.000000 0.500000 0.504073 P\n0.500000 0.000000 0.004073 P\n0.000000 0.694431 0.412071 S\n0.000000 0.305569 0.412071 S\n0.305569 0.000000 0.912071 S\n0.694431 0.000000 0.912071 S\n0.500000 0.189848 0.097057 S\n0.500000 0.810152 0.097057 S\n0.189848 0.500000 0.597057 S\n0.810152 0.500000 0.597057 S\n0.000000 0.804708 0.094096 S\n0.000000 0.195292 0.094096 S\n0.195292 0.000000 0.594096 S\n0.804708 0.000000 0.594096 S\n0.500000 0.290002 0.403242 S\n0.500000 0.709998 0.403242 S\n0.290002 0.500000 0.903242 S\n0.709998 0.500000 0.903242 S\n0.000000 0.191950 0.777069 S\n0.000000 0.808050 0.777069 S\n0.808050 0.000000 0.277069 S\n0.191950 0.000000 0.277069 S\n0.500000 0.707378 0.698166 S\n0.500000 0.292622 0.698166 S\n0.707378 0.500000 0.198166 S\n0.292622 0.500000 0.198166 S\n",
"nsites": 50,
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"formula_full": "Li20 Ge2 P4 S24",
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"spacegroup": 105
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{
"id": "mp-1201457",
"created_at": "2022-09-04T14:42:15.319074Z",
"structure_string": "Sm6 Zn44\n1.0\n-4.451222 4.451222 10.559141\n4.451222 -4.451222 10.559141\n4.451222 4.451222 -10.559141\nSm Zn\n6 44\ndirect\n0.619461 0.619461 0.000000 Sm\n0.369461 0.869461 0.500000 Sm\n0.130539 0.630539 0.500000 Sm\n0.380539 0.380539 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.072434 0.548237 0.992761 Zn\n0.555476 0.548237 0.475803 Zn\n0.298237 0.322434 0.492761 Zn\n0.829673 0.322434 0.024197 Zn\n0.072434 0.079673 0.524197 Zn\n0.555476 0.079673 0.007239 Zn\n0.298237 0.805476 0.975803 Zn\n0.829673 0.805476 0.507239 Zn\n0.677566 0.701763 0.507239 Zn\n0.194524 0.701763 0.024197 Zn\n0.451763 0.927566 0.007239 Zn\n0.920327 0.927566 0.475803 Zn\n0.677566 0.170327 0.975803 Zn\n0.194524 0.170327 0.492761 Zn\n0.451763 0.444524 0.524197 Zn\n0.920327 0.444524 0.992761 Zn\n0.498948 0.273472 0.774524 Zn\n0.023472 0.748948 0.274524 Zn\n0.474424 0.748948 0.725476 Zn\n0.498948 0.724424 0.225476 Zn\n0.251052 0.976528 0.725476 Zn\n0.726528 0.501052 0.225476 Zn\n0.275576 0.501052 0.774524 Zn\n0.251052 0.525576 0.274524 Zn\n0.755995 0.607084 0.851089 Zn\n0.357084 0.005995 0.351089 Zn\n0.654906 0.005995 0.648911 Zn\n0.755995 0.904906 0.148911 Zn\n0.994005 0.642916 0.648911 Zn\n0.392916 0.244005 0.148911 Zn\n0.095094 0.244005 0.851089 Zn\n0.994005 0.345094 0.351089 Zn\n0.613978 0.961680 0.347702 Zn\n0.711680 0.863978 0.847702 Zn\n0.016276 0.863978 0.152298 Zn\n0.613978 0.266276 0.652298 Zn\n0.136022 0.288320 0.152298 Zn\n0.038320 0.386022 0.652298 Zn\n0.733724 0.386022 0.347702 Zn\n0.136022 0.983724 0.847702 Zn\n0.875000 0.625000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.875000 0.125000 0.750000 Zn\n0.875000 0.125000 0.250000 Zn\n",
"nsites": 50,
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},
{
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