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{
"id": "mp-1504391",
"created_at": "2022-09-04T14:48:28.324291Z",
"structure_string": "K1 Ni1 H9 C2 O10\n1.0\n-5.343457 0.000000 0.000000\n2.051967 6.362314 0.000000\n-0.020119 -3.241904 -6.198054\nK Ni H C O\n1 1 9 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Ni\n0.354713 0.873701 0.871717 H\n0.645287 0.126299 0.128283 H\n0.415423 0.161007 0.752139 H\n0.584577 0.838993 0.247861 H\n0.004464 0.760546 0.582732 H\n0.995536 0.239454 0.417268 H\n0.196228 0.605719 0.601004 H\n0.803772 0.394281 0.398996 H\n0.000000 0.500000 0.000000 H\n0.629571 0.513867 0.795248 C\n0.370429 0.486133 0.204752 C\n0.459867 0.017968 0.767721 O\n0.540133 0.982032 0.232279 O\n0.134012 0.759333 0.509282 O\n0.865988 0.240667 0.490718 O\n0.716813 0.737794 0.704056 O\n0.283187 0.262206 0.295944 O\n0.393140 0.410435 0.749914 O\n0.606860 0.589565 0.250086 O\n0.800021 0.382068 0.945489 O\n0.199979 0.617932 0.054511 O\n",
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{
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"structure_string": "Dy10 Bi2 Au4\n1.0\n-3.708418 3.708418 8.818309\n3.708418 -3.708418 8.818309\n3.708418 3.708418 -8.818309\nDy Bi Au\n10 2 4\ndirect\n0.829107 0.995526 0.500000 Dy\n0.670893 0.170893 0.166419 Dy\n0.004474 0.504474 0.833581 Dy\n0.495526 0.329107 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.504474 0.670893 0.500000 Dy\n0.329107 0.829107 0.833581 Dy\n0.170893 0.004474 0.500000 Dy\n0.995526 0.495526 0.166419 Dy\n0.000000 0.000000 0.000000 Dy\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.872814 0.372814 0.245629 Au\n0.127186 0.627186 0.754371 Au\n0.627186 0.872814 0.500000 Au\n0.372814 0.127186 0.500000 Au\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Au-Bi-Dy",
"density": 9.690356918717372,
"density_atomic": 0.03298354400751689,
"volume": 485.0903831423824,
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"formula_full": "Dy10 Bi2 Au4",
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"energy": -72.03322812,
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"spacegroup": 140
},
{
"id": "mp-705479",
"created_at": "2022-09-04T14:48:28.321444Z",
"structure_string": "Sn4 H24 Cl16 O12\n1.0\n11.428997 0.000000 0.000000\n0.000000 6.526752 0.000000\n0.000000 0.131630 12.105801\nSn H Cl O\n4 24 16 12\ndirect\n0.734375 0.635904 0.164311 Sn\n0.234375 0.364096 0.335689 Sn\n0.265625 0.364096 0.835689 Sn\n0.765625 0.635904 0.664311 Sn\n0.848306 0.385009 0.328110 H\n0.348306 0.614991 0.171890 H\n0.151694 0.614991 0.671890 H\n0.651694 0.385009 0.828110 H\n0.937249 0.571590 0.292366 H\n0.437249 0.428410 0.207634 H\n0.062751 0.428410 0.707634 H\n0.562751 0.571590 0.792366 H\n0.856323 0.574104 0.971880 H\n0.356323 0.425896 0.528120 H\n0.143677 0.425896 0.028120 H\n0.643677 0.574104 0.471880 H\n0.789032 0.362306 0.991201 H\n0.289032 0.637694 0.508799 H\n0.210968 0.637694 0.008799 H\n0.710968 0.362306 0.491201 H\n0.751426 0.108138 0.864451 H\n0.251426 0.891862 0.635549 H\n0.248574 0.891862 0.135549 H\n0.748574 0.108138 0.364451 H\n0.655520 0.116754 0.956595 H\n0.155520 0.883246 0.543405 H\n0.344480 0.883246 0.043405 H\n0.844480 0.116754 0.456595 H\n0.594989 0.767167 0.029983 Cl\n0.094989 0.232833 0.470017 Cl\n0.405011 0.232833 0.970017 Cl\n0.905011 0.767167 0.529983 Cl\n0.630642 0.313208 0.186236 Cl\n0.130642 0.686792 0.313764 Cl\n0.369358 0.686792 0.813764 Cl\n0.869358 0.313208 0.686236 Cl\n0.637418 0.787005 0.324390 Cl\n0.137418 0.212995 0.175610 Cl\n0.362582 0.212995 0.675610 Cl\n0.862582 0.787005 0.824390 Cl\n0.875345 0.901732 0.141214 Cl\n0.375345 0.098268 0.358786 Cl\n0.124655 0.098268 0.858786 Cl\n0.624655 0.901732 0.641214 Cl\n0.867647 0.492050 0.270642 O\n0.367647 0.507950 0.229358 O\n0.132353 0.507950 0.729358 O\n0.632353 0.492050 0.770642 O\n0.831111 0.476422 0.030208 O\n0.331111 0.523578 0.469792 O\n0.168889 0.523578 0.969792 O\n0.668889 0.476422 0.530208 O\n0.707176 0.203478 0.911113 O\n0.207176 0.796522 0.588887 O\n0.292824 0.796522 0.088887 O\n0.792824 0.203478 0.411113 O\n",
"nsites": 56,
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"elements": [
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"volume": 903.0228923582924,
"volume_molar": 9.710948155864225,
"formula_full": "Sn4 H24 Cl16 O12",
"formula_reduced": "SnH6Cl4O3",
"formula_anonymous": "AB3C4D6",
"energy": -261.02871735,
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"updated_at": "2021-11-28T01:39:44.431000Z",
"spacegroup": 14
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{
"id": "mp-1206321",
"created_at": "2022-09-04T14:48:28.318652Z",
"structure_string": "Yb2 Tl2 Br6\n1.0\n2.137298 -7.175224 0.000000\n2.137298 7.175224 0.000000\n0.000000 0.000000 10.850527\nYb Tl Br\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.254484 0.745516 0.250000 Tl\n0.745516 0.254484 0.750000 Tl\n0.631108 0.368892 0.051202 Br\n0.368892 0.631108 0.948798 Br\n0.368892 0.631108 0.551202 Br\n0.631108 0.368892 0.448798 Br\n0.930352 0.069648 0.250000 Br\n0.069648 0.930352 0.750000 Br\n",
"nsites": 10,
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"elements": [
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"Tl",
"Br"
],
"chemical_system": "Br-Tl-Yb",
"density": 6.158544886765106,
"density_atomic": 0.03004821163016799,
"volume": 332.798508046986,
"volume_molar": 20.04159460176942,
"formula_full": "Yb2 Tl2 Br6",
"formula_reduced": "YbTlBr3",
"formula_anonymous": "ABC3",
"energy": -37.13767371,
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"updated_at": "2021-11-28T01:39:20.974000Z",
"spacegroup": 63
},
{
"id": "mp-1227238",
"created_at": "2022-09-04T14:48:28.314588Z",
"structure_string": "Ca1 Bi1 I1 O2\n1.0\n-2.018324 2.018324 6.790954\n2.018324 -2.018324 6.790954\n2.018324 2.018324 -6.790954\nCa Bi I O\n1 1 1 2\ndirect\n0.665830 0.665830 0.000000 Ca\n0.325351 0.325351 0.000000 Bi\n0.009895 0.009895 0.000000 I\n0.749462 0.249462 0.500000 O\n0.249462 0.749462 0.500000 O\n",
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],
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"density": 6.122036427857116,
"density_atomic": 0.0451853296893601,
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"formula_full": "Ca1 Bi1 I1 O2",
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"updated_at": "2021-11-28T01:39:19.746000Z",
"spacegroup": 107
},
{
"id": "mp-1374018",
"created_at": "2022-09-04T14:48:28.310206Z",
"structure_string": "Ca6 Sn4 O14\n1.0\n2.823934 -9.964178 0.000000\n2.823934 9.964178 0.000000\n0.000000 0.000000 5.784851\nCa Sn O\n6 4 14\ndirect\n0.240493 0.240493 0.301861 Ca\n0.759507 0.759507 0.801861 Ca\n0.043948 0.427105 0.195214 Ca\n0.956052 0.572895 0.695214 Ca\n0.427105 0.043948 0.195214 Ca\n0.572895 0.956052 0.695214 Ca\n0.848696 0.647937 0.249710 Sn\n0.151304 0.352063 0.749710 Sn\n0.352063 0.151304 0.749710 Sn\n0.647937 0.848696 0.249710 Sn\n0.635671 0.037121 0.288630 O\n0.364329 0.962879 0.788630 O\n0.962879 0.364329 0.788630 O\n0.037121 0.635671 0.288630 O\n0.436743 0.677498 0.946884 O\n0.563257 0.322502 0.446884 O\n0.322502 0.563257 0.446884 O\n0.677498 0.436743 0.946884 O\n0.977868 0.136042 0.054634 O\n0.022132 0.863958 0.554634 O\n0.647888 0.647888 0.207993 O\n0.352112 0.352112 0.707993 O\n0.136042 0.977868 0.054634 O\n0.863958 0.022132 0.554634 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Ca6 Sn4 O14",
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{
"id": "mp-1180429",
"created_at": "2022-09-04T14:48:28.308954Z",
"structure_string": "Na4 B8 O34\n1.0\n6.303228 5.156318 0.000000\n-6.303228 5.156318 0.000000\n0.000000 3.158841 12.544305\nNa B O\n4 8 34\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500045 0.499955 0.750000 Na\n0.499955 0.500045 0.250000 Na\n0.960951 0.234583 0.722237 B\n0.765417 0.039049 0.777763 B\n0.039049 0.765417 0.277763 B\n0.234583 0.960951 0.222237 B\n0.821248 0.221982 0.899055 B\n0.778018 0.178752 0.600945 B\n0.178752 0.778018 0.100945 B\n0.221982 0.821248 0.399055 B\n0.944311 0.055689 0.750000 O\n0.055689 0.944311 0.250000 O\n0.955601 0.318946 0.807495 O\n0.681054 0.044399 0.692505 O\n0.044399 0.681054 0.192505 O\n0.318946 0.955601 0.307495 O\n0.921060 0.292712 0.625495 O\n0.707288 0.078940 0.874505 O\n0.078940 0.707288 0.374505 O\n0.292712 0.921060 0.125495 O\n0.309254 0.242412 0.695460 O\n0.757588 0.690746 0.804540 O\n0.690746 0.757588 0.304540 O\n0.242412 0.309254 0.195460 O\n0.802638 0.276753 0.989174 O\n0.723247 0.197362 0.510826 O\n0.197362 0.723247 0.010826 O\n0.276753 0.802638 0.489174 O\n0.460658 0.535502 0.968931 O\n0.464498 0.539342 0.531069 O\n0.539342 0.464498 0.031069 O\n0.535502 0.460658 0.468931 O\n0.341355 0.103252 0.683287 O\n0.896748 0.658645 0.816713 O\n0.658645 0.896748 0.316713 O\n0.103252 0.341355 0.183287 O\n0.840844 0.800408 0.016002 O\n0.199592 0.159156 0.483998 O\n0.159156 0.199592 0.983998 O\n0.800408 0.840844 0.516002 O\n0.774450 0.709974 0.584069 O\n0.290026 0.225550 0.915931 O\n0.225550 0.290026 0.415931 O\n0.709974 0.774450 0.084069 O\n",
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"volume": 815.4161531693929,
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"formula_full": "Na4 B8 O34",
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{
"id": "mp-26312",
"created_at": "2022-09-04T14:48:28.307467Z",
"structure_string": "Li8 Cu2 P4 O16\n1.0\n5.002483 0.000000 0.000000\n0.000000 6.345302 0.000000\n0.000000 0.232164 10.566488\nLi Cu P O\n8 2 4 16\ndirect\n0.938658 0.997379 0.845044 Li\n0.458335 0.260687 0.423508 Li\n0.541665 0.260687 0.923508 Li\n0.061342 0.997379 0.345044 Li\n0.941249 0.509726 0.836670 Li\n0.058751 0.509726 0.336670 Li\n0.434296 0.504662 0.660960 Li\n0.565704 0.504662 0.160960 Li\n0.577207 0.977084 0.160236 Cu\n0.422793 0.977084 0.660236 Cu\n0.573324 0.751084 0.405778 P\n0.951346 0.250464 0.592756 P\n0.426676 0.751084 0.905778 P\n0.048654 0.250464 0.092756 P\n0.523046 0.751133 0.045898 O\n0.959564 0.040787 0.164112 O\n0.537343 0.963695 0.841566 O\n0.462657 0.963695 0.341566 O\n0.123410 0.750747 0.895248 O\n0.364152 0.247985 0.091828 O\n0.876590 0.750747 0.395248 O\n0.476954 0.751133 0.545898 O\n0.546786 0.555439 0.840335 O\n0.453214 0.555439 0.340335 O\n0.053901 0.438688 0.666189 O\n0.946099 0.438688 0.166189 O\n0.944034 0.249932 0.954283 O\n0.055966 0.249932 0.454283 O\n0.635848 0.247985 0.591828 O\n0.040436 0.040787 0.664112 O\n",
"nsites": 30,
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"volume": 335.40426628200197,
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"formula_full": "Li8 Cu2 P4 O16",
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"energy": -198.27849421,
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"spacegroup": 7
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{
"id": "mp-753261",
"created_at": "2022-09-04T14:48:28.306143Z",
"structure_string": "Li10 Mn2 Cr6 O16\n1.0\n-3.034923 5.181204 0.012011\n6.233007 7.121272 5.071917\n0.006333 3.467726 -4.902200\nLi Mn Cr O\n10 2 6 16\ndirect\n0.935267 0.096966 0.032245 Li\n0.935675 0.596947 0.532605 Li\n0.064331 0.403064 0.467377 Li\n0.064721 0.903049 0.967774 Li\n0.499951 0.249959 0.249654 Li\n0.500036 0.750047 0.750353 Li\n0.999697 0.249959 0.749906 Li\n0.000311 0.750047 0.250079 Li\n0.000108 0.249874 0.249979 Li\n0.999895 0.750136 0.750028 Li\n0.501517 0.749424 0.250929 Mn\n0.498492 0.250582 0.749063 Mn\n0.499974 0.999994 0.500042 Cr\n0.499991 0.500003 0.500012 Cr\n0.999951 0.500008 0.000007 Cr\n0.500003 0.499996 0.999983 Cr\n0.500027 0.999984 0.999998 Cr\n0.000024 0.999979 0.499999 Cr\n0.741681 0.388016 0.129862 O\n0.741500 0.887894 0.629588 O\n0.258524 0.112084 0.370431 O\n0.258302 0.611985 0.870130 O\n0.749668 0.614068 0.885118 O\n0.750501 0.114055 0.384797 O\n0.751174 0.613151 0.364255 O\n0.750143 0.113447 0.863566 O\n0.271063 0.614060 0.363742 O\n0.270759 0.114058 0.864525 O\n0.729242 0.885946 0.135492 O\n0.728942 0.385945 0.636240 O\n0.249908 0.886547 0.136396 O\n0.248810 0.386857 0.635740 O\n0.249495 0.885937 0.615219 O\n0.250308 0.385944 0.114867 O\n",
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}