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{
"id": "mp-1219755",
"created_at": "2022-09-04T14:48:04.359758Z",
"structure_string": "Rb4 Cr2 Br4 Cl4\n1.0\n3.629727 -8.550692 0.000000\n3.629727 8.550692 0.000000\n0.000000 0.000000 7.246524\nRb Cr Br Cl\n4 2 4 4\ndirect\n0.135211 0.864789 0.500000 Rb\n0.635211 0.364789 0.000000 Rb\n0.864789 0.135211 0.500000 Rb\n0.364789 0.635211 0.000000 Rb\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.346888 0.653112 0.500000 Br\n0.846888 0.153112 0.000000 Br\n0.653112 0.346888 0.500000 Br\n0.153112 0.846888 0.000000 Br\n0.260525 0.260525 0.259665 Cl\n0.739475 0.739475 0.740335 Cl\n0.239475 0.239475 0.759665 Cl\n0.760525 0.760525 0.240335 Cl\n",
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{
"id": "mp-1239212",
"created_at": "2022-09-04T14:48:04.360412Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n6.276249 -0.031370 0.535181\n-0.087125 7.211300 1.070442\n-0.086769 -0.178686 12.414200\nNb Cr Cu S\n2 6 4 16\ndirect\n0.142968 0.701783 0.703650 Nb\n0.795121 0.112642 0.002671 Nb\n0.847052 0.299007 0.295764 Cr\n0.240133 0.883052 0.004238 Cr\n0.371053 0.550436 0.286721 Cr\n0.637100 0.439629 0.711942 Cr\n0.376930 0.054615 0.292641 Cr\n0.635446 0.955720 0.709767 Cr\n0.114035 0.199463 0.702900 Cu\n0.875430 0.795721 0.299638 Cu\n0.251245 0.372108 0.001513 Cu\n0.734735 0.624812 0.005743 Cu\n0.101251 0.657147 0.893973 S\n0.884449 0.352906 0.113258 S\n0.116396 0.150278 0.890076 S\n0.901801 0.839634 0.111016 S\n0.207907 0.785563 0.357369 S\n0.798489 0.219212 0.626957 S\n0.180837 0.286570 0.358237 S\n0.806124 0.714824 0.631177 S\n0.314126 0.976239 0.629956 S\n0.688752 0.030318 0.368049 S\n0.316826 0.455790 0.633501 S\n0.682240 0.535377 0.363114 S\n0.404197 0.098662 0.107517 S\n0.582931 0.906509 0.898253 S\n0.384609 0.608837 0.104542 S\n0.607816 0.393148 0.895817 S\n",
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],
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"volume": 563.3782944897085,
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"formula_full": "Nb2 Cr6 Cu4 S16",
"formula_reduced": "NbCr3(CuS4)2",
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"spacegroup": 1
},
{
"id": "mp-1047145",
"created_at": "2022-09-04T14:48:04.368766Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n-2.724503 2.724503 5.605527\n2.724503 -2.724503 5.605527\n2.724503 2.724503 -5.605527\nMg Cu O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.875000 0.125000 0.250000 Cu\n0.375000 0.125000 0.250000 Cu\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.750000 Cu\n0.641612 0.869263 0.772349 O\n0.130737 0.903086 0.772349 O\n0.130737 0.358388 0.227651 O\n0.108388 0.380737 0.727651 O\n0.653086 0.380737 0.272349 O\n0.619263 0.346914 0.727651 O\n0.096914 0.869263 0.227651 O\n0.619263 0.891612 0.272349 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cu-Mg-O",
"density": 4.297965087230685,
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"formula_full": "Mg2 Cu4 O8",
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"formula_anonymous": "AB2C4",
"energy": -79.90858747,
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"spacegroup": 141
},
{
"id": "mp-1200680",
"created_at": "2022-09-04T14:48:04.370523Z",
"structure_string": "Dy2 H18 C10 N4 O16\n1.0\n-6.789064 0.000000 0.000000\n0.000000 0.000000 -8.687217\n3.394532 -9.229694 0.000000\nDy H C N O\n2 18 10 4 16\ndirect\n0.142708 0.750000 0.285415 Dy\n0.857292 0.250000 0.714585 Dy\n0.654353 0.250000 0.308706 H\n0.345647 0.750000 0.691294 H\n0.661880 0.172487 0.013855 H\n0.648025 0.827513 0.986145 H\n0.338120 0.672487 0.986145 H\n0.351975 0.327513 0.013855 H\n0.823054 0.102813 0.187090 H\n0.635964 0.897187 0.812910 H\n0.176946 0.602813 0.812910 H\n0.364036 0.397187 0.187090 H\n0.685580 0.750000 0.371159 H\n0.314420 0.250000 0.628841 H\n0.235253 0.000000 0.000000 H\n0.764747 0.500000 0.000000 H\n0.917944 0.445431 0.419903 H\n0.498041 0.554569 0.580097 H\n0.082056 0.945431 0.580097 H\n0.501959 0.054569 0.419903 H\n0.625684 0.750000 0.251367 C\n0.374316 0.250000 0.748633 C\n0.071907 0.000000 0.000000 C\n0.928093 0.500000 0.000000 C\n0.991295 0.525327 0.511351 C\n0.479944 0.474673 0.488649 C\n0.008705 0.025327 0.488649 C\n0.520056 0.974673 0.511351 C\n0.595002 0.250000 0.190004 C\n0.404998 0.750000 0.809996 C\n0.698397 0.167716 0.124456 N\n0.573941 0.832284 0.875544 N\n0.301603 0.667716 0.875544 N\n0.426059 0.332284 0.124456 N\n0.429065 0.765353 0.187476 O\n0.241589 0.234647 0.812524 O\n0.570935 0.265353 0.812524 O\n0.758411 0.734647 0.187476 O\n0.033054 0.926143 0.098617 O\n0.934437 0.073857 0.901383 O\n0.966946 0.426143 0.901383 O\n0.065563 0.573857 0.098617 O\n0.065807 0.650978 0.483758 O\n0.582049 0.349022 0.516243 O\n0.934193 0.150978 0.516243 O\n0.417951 0.849022 0.483758 O\n0.004261 0.984021 0.364087 O\n0.640173 0.015979 0.635913 O\n0.995739 0.484021 0.635913 O\n0.359827 0.515979 0.364087 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 2.3649533987184506,
"density_atomic": 0.09185274272204831,
"volume": 544.3495590687246,
"volume_molar": 6.556299334711588,
"formula_full": "Dy2 H18 C10 N4 O16",
"formula_reduced": "DyH9C5(NO4)2",
"formula_anonymous": "AB2C5D8E9",
"energy": -338.38960438,
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"updated_at": "2021-11-28T01:38:25.640000Z",
"spacegroup": 20
},
{
"id": "mp-1186212",
"created_at": "2022-09-04T14:48:05.107805Z",
"structure_string": "Np6 Au2\n1.0\n6.668029 0.000000 0.000000\n-3.334013 5.774680 0.000000\n0.000000 0.000000 4.106795\nNp Au\n6 2\ndirect\n0.150005 0.300010 0.250000 Np\n0.699991 0.849995 0.250000 Np\n0.150005 0.849995 0.250000 Np\n0.849997 0.699989 0.749999 Np\n0.300012 0.150006 0.749999 Np\n0.849994 0.150006 0.749999 Np\n0.333333 0.666667 0.749999 Au\n0.666667 0.333333 0.250000 Au\n",
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"elements": [
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],
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"density": 19.068675302342648,
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"volume": 158.13515465398237,
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"formula_full": "Np6 Au2",
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},
{
"id": "mp-779349",
"created_at": "2022-09-04T14:48:04.387825Z",
"structure_string": "Li8 Fe8 O8 F16\n1.0\n5.292503 0.000000 0.000000\n0.000000 8.813952 0.000000\n0.000000 8.268300 9.522440\nLi Fe O F\n8 8 8 16\ndirect\n0.069631 0.827796 0.003192 Li\n0.096952 0.955109 0.213295 Li\n0.903048 0.955109 0.713295 Li\n0.930369 0.827796 0.503192 Li\n0.575347 0.636363 0.006080 Li\n0.588705 0.152476 0.195499 Li\n0.411295 0.152476 0.695499 Li\n0.424653 0.636363 0.506080 Li\n0.072973 0.325129 0.190779 Fe\n0.043204 0.443386 0.419395 Fe\n0.956796 0.443386 0.919395 Fe\n0.927027 0.325129 0.690779 Fe\n0.608654 0.785057 0.198842 Fe\n0.615963 0.233828 0.433046 Fe\n0.384037 0.233828 0.933046 Fe\n0.391346 0.785057 0.698842 Fe\n0.208144 0.416154 0.565761 O\n0.234289 0.263774 0.061612 O\n0.077584 0.339129 0.827856 O\n0.089747 0.708808 0.793800 O\n0.910253 0.708808 0.293800 O\n0.922416 0.339129 0.327856 O\n0.765711 0.263774 0.561612 O\n0.791856 0.416154 0.065761 O\n0.241733 0.588630 0.076263 F\n0.068244 0.040194 0.805189 F\n0.931756 0.040194 0.305189 F\n0.758267 0.588630 0.576263 F\n0.723914 0.773755 0.058524 F\n0.713836 0.934762 0.565757 F\n0.697915 0.093622 0.065036 F\n0.579867 0.509911 0.822915 F\n0.571030 0.851520 0.802675 F\n0.582635 0.209378 0.805703 F\n0.417365 0.209378 0.305703 F\n0.428970 0.851520 0.302675 F\n0.420133 0.509911 0.322915 F\n0.302085 0.093622 0.565036 F\n0.286164 0.934762 0.065757 F\n0.276086 0.773755 0.558524 F\n",
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{
"id": "mp-1519288",
"created_at": "2022-09-04T14:48:04.413983Z",
"structure_string": "Ca1 Eu1 Fe1 Sb1 O6\n1.0\n-0.000000 -3.995658 -3.995658\n3.995658 0.000000 -3.995658\n3.995658 -3.995658 -0.000000\nCa Eu Fe Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sb\n0.749041 0.250959 0.250959 O\n0.250959 0.749041 0.749041 O\n0.749041 0.250959 0.749041 O\n0.250959 0.749041 0.250959 O\n0.749041 0.749041 0.250959 O\n0.250959 0.250959 0.749041 O\n",
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"density": 6.06048844625473,
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"volume": 127.58362030741688,
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"formula_full": "Ca1 Eu1 Fe1 Sb1 O6",
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{
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"structure_string": "K4 Co2 H16 C4 O20\n1.0\n6.316921 0.000000 0.000000\n0.000000 6.930998 0.000000\n0.000000 5.067133 11.245300\nK Co H C O\n4 2 16 4 20\ndirect\n0.654542 0.732670 0.683666 K\n0.154542 0.267330 0.816334 K\n0.345458 0.267330 0.316334 K\n0.845458 0.732670 0.183666 K\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.674544 0.800370 0.421779 H\n0.174544 0.199630 0.078221 H\n0.325456 0.199630 0.578221 H\n0.825456 0.800370 0.921779 H\n0.890163 0.928115 0.388945 H\n0.390163 0.071885 0.111055 H\n0.697260 0.290746 0.483462 H\n0.197260 0.709254 0.016538 H\n0.302740 0.709254 0.516538 H\n0.802740 0.290746 0.983462 H\n0.836391 0.299966 0.367723 H\n0.336391 0.700034 0.132277 H\n0.163609 0.700034 0.632277 H\n0.663609 0.299966 0.867723 H\n0.109837 0.071885 0.611055 H\n0.609837 0.928115 0.888945 H\n0.654086 0.242302 0.680981 C\n0.845914 0.242302 0.180981 C\n0.345914 0.757698 0.319019 C\n0.154086 0.757698 0.819019 C\n0.172546 0.207807 0.553613 O\n0.583150 0.168947 0.605764 O\n0.723189 0.387723 0.908837 O\n0.933294 0.182032 0.285204 O\n0.276811 0.612277 0.091163 O\n0.776811 0.387723 0.408837 O\n0.672546 0.792193 0.946387 O\n0.083150 0.831053 0.894236 O\n0.327454 0.207807 0.053613 O\n0.827454 0.792193 0.446387 O\n0.810231 0.375808 0.652923 O\n0.310231 0.624192 0.847077 O\n0.189769 0.624192 0.347077 O\n0.689769 0.375808 0.152923 O\n0.066706 0.817968 0.714796 O\n0.433294 0.817968 0.214796 O\n0.916850 0.168947 0.105764 O\n0.566706 0.182032 0.785204 O\n0.416850 0.831053 0.394236 O\n0.223189 0.612277 0.591163 O\n",
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{
"id": "mp-1246996",
"created_at": "2022-09-04T14:48:04.502952Z",
"structure_string": "Sr6 Mn4 N8\n1.0\n7.105711 0.073571 -0.156208\n-5.326062 6.806065 0.000000\n-0.216333 -0.169290 5.561227\nSr Mn N\n6 4 8\ndirect\n0.247852 0.990598 0.052245 Sr\n0.752148 0.742746 0.447755 Sr\n0.752148 0.009402 0.947755 Sr\n0.247852 0.257254 0.552245 Sr\n0.000000 0.598366 0.750000 Sr\n1.000000 0.401634 0.250000 Sr\n0.582696 0.164916 0.573817 Mn\n0.417303 0.582220 0.926183 Mn\n0.417303 0.835084 0.426183 Mn\n0.582696 0.417780 0.073817 Mn\n0.257277 0.941971 0.524818 N\n0.742723 0.684694 0.975182 N\n0.742723 0.058029 0.475182 N\n0.257277 0.315306 0.024818 N\n0.642948 0.270999 0.887589 N\n0.357052 0.628051 0.612411 N\n0.357052 0.729001 0.112411 N\n0.642948 0.371949 0.387589 N\n",
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"formula_full": "Sr6 Mn4 N8",
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{
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{
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"elements": [
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"chemical_system": "Se-Y",
"density": 5.078439377789592,
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"volume": 761.9345222853318,
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"formula_full": "Y12 Se16",
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},
{
"id": "mp-554826",
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"structure_string": "Pr6 Si4 Cl2 O16\n1.0\n3.249753 7.205759 0.000000\n-3.249753 7.205759 0.000000\n0.000000 1.254793 8.785310\nPr Si Cl O\n6 4 2 16\ndirect\n0.710057 0.919704 0.171100 Pr\n0.919704 0.710057 0.671100 Pr\n0.573701 0.426299 0.750000 Pr\n0.289943 0.080296 0.828900 Pr\n0.080296 0.289943 0.328900 Pr\n0.426299 0.573701 0.250000 Pr\n0.396525 0.287601 0.525260 Si\n0.603475 0.712399 0.474740 Si\n0.712399 0.603475 0.974740 Si\n0.287601 0.396525 0.025260 Si\n0.024402 0.975598 0.750000 Cl\n0.975598 0.024402 0.250000 Cl\n0.767958 0.541076 0.154634 O\n0.232042 0.458924 0.845366 O\n0.704179 0.817411 0.918719 O\n0.548680 0.295732 0.031843 O\n0.182589 0.295821 0.581281 O\n0.541076 0.767958 0.654634 O\n0.595681 0.118559 0.644411 O\n0.295821 0.182589 0.081281 O\n0.817411 0.704179 0.418719 O\n0.404319 0.881441 0.355589 O\n0.458924 0.232042 0.345366 O\n0.704268 0.451320 0.468157 O\n0.118559 0.595681 0.144411 O\n0.881441 0.404319 0.855589 O\n0.295732 0.548680 0.531843 O\n0.451320 0.704268 0.968157 O\n",
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],
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"formula_full": "Pr6 Si4 Cl2 O16",
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]
}