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{
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{
"id": "mp-2128",
"created_at": "2022-09-04T14:48:22.559748Z",
"structure_string": "Sn8 Pd2\n1.0\n3.280824 -5.826428 0.000000\n3.280824 5.826428 0.000000\n0.000000 0.000000 6.529884\nSn Pd\n8 2\ndirect\n0.202836 0.456139 0.328929 Sn\n0.543861 0.797164 0.671071 Sn\n0.456139 0.202836 0.671071 Sn\n0.797164 0.543861 0.328929 Sn\n0.956139 0.702836 0.828929 Sn\n0.297164 0.043861 0.171071 Sn\n0.702836 0.956139 0.171071 Sn\n0.043861 0.297164 0.828929 Sn\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "mp-1205064",
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"structure_string": "Cr4 Pt4 N20 Cl20\n1.0\n7.882093 0.000000 0.000000\n0.000000 11.310472 0.000000\n0.000000 0.000000 14.349270\nCr Pt N Cl\n4 4 20 20\ndirect\n0.250000 0.917083 0.907439 Cr\n0.250000 0.582917 0.407439 Cr\n0.750000 0.082917 0.092561 Cr\n0.750000 0.417083 0.592561 Cr\n0.250000 0.337060 0.846409 Pt\n0.250000 0.162940 0.346409 Pt\n0.750000 0.662940 0.153591 Pt\n0.750000 0.837060 0.653591 Pt\n0.098782 0.950974 0.837171 N\n0.401218 0.549026 0.337171 N\n0.598782 0.049026 0.162829 N\n0.901218 0.450974 0.662829 N\n0.901218 0.049026 0.162829 N\n0.598782 0.450974 0.662829 N\n0.401218 0.950974 0.837171 N\n0.098782 0.549026 0.337171 N\n0.145310 0.728640 0.896549 N\n0.354690 0.771360 0.396549 N\n0.645310 0.271360 0.103451 N\n0.854690 0.228640 0.603451 N\n0.854690 0.271360 0.103451 N\n0.645310 0.228640 0.603451 N\n0.354690 0.728640 0.896549 N\n0.145310 0.771360 0.396549 N\n0.250000 0.652162 0.860445 N\n0.250000 0.847838 0.360445 N\n0.750000 0.347838 0.139555 N\n0.750000 0.152162 0.639555 N\n0.250000 0.425199 0.987434 Cl\n0.250000 0.074801 0.487434 Cl\n0.750000 0.574801 0.012566 Cl\n0.750000 0.925199 0.512566 Cl\n0.962707 0.341508 0.844651 Cl\n0.537293 0.158492 0.344651 Cl\n0.462707 0.658492 0.155349 Cl\n0.037293 0.841508 0.655349 Cl\n0.037293 0.658492 0.155349 Cl\n0.462707 0.841508 0.655349 Cl\n0.537293 0.341508 0.844651 Cl\n0.962707 0.158492 0.344651 Cl\n0.250000 0.230782 0.713404 Cl\n0.250000 0.269218 0.213404 Cl\n0.750000 0.769218 0.286596 Cl\n0.750000 0.730782 0.786596 Cl\n0.250000 0.038577 0.023663 Cl\n0.250000 0.461423 0.523663 Cl\n0.750000 0.961423 0.976337 Cl\n0.750000 0.538577 0.476337 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-Cr-N-Pt",
"density": 2.5669455760912094,
"density_atomic": 0.037522273628727495,
"volume": 1279.240178112518,
"volume_molar": 16.049509205085528,
"formula_full": "Cr4 Pt4 N20 Cl20",
"formula_reduced": "CrPt(NCl)5",
"formula_anonymous": "ABC5D5",
"energy": -256.21719471,
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"updated_at": "2021-11-28T01:39:03.476000Z",
"spacegroup": 62
},
{
"id": "mp-1197866",
"created_at": "2022-09-04T14:48:19.217372Z",
"structure_string": "Cs4 U2 Si12 O30\n1.0\n3.702815 -8.296648 0.000000\n3.702815 8.296648 0.000000\n0.000000 0.000000 13.704096\nCs U Si O\n4 2 12 30\ndirect\n0.111200 0.888800 0.173185 Cs\n0.888800 0.111200 0.673185 Cs\n0.222140 0.777860 0.868060 Cs\n0.777860 0.222140 0.368060 Cs\n0.368811 0.631189 0.518231 U\n0.631189 0.368811 0.018231 U\n0.356746 0.643254 0.249528 Si\n0.643254 0.356746 0.749528 Si\n0.389637 0.019861 0.593340 Si\n0.980139 0.610363 0.593340 Si\n0.610363 0.980139 0.093340 Si\n0.019861 0.389637 0.093340 Si\n0.825821 0.740896 0.443063 Si\n0.259104 0.174179 0.443063 Si\n0.174179 0.259104 0.943063 Si\n0.740896 0.825821 0.943063 Si\n0.546805 0.453195 0.272228 Si\n0.453195 0.546805 0.772228 Si\n0.329714 0.670286 0.361945 O\n0.670286 0.329714 0.861945 O\n0.497290 0.858560 0.194359 O\n0.141440 0.502710 0.194359 O\n0.502710 0.141440 0.694359 O\n0.858560 0.497290 0.694359 O\n0.453911 0.546089 0.234302 O\n0.546089 0.453911 0.734302 O\n0.490537 0.941897 0.546858 O\n0.058103 0.509463 0.546858 O\n0.509463 0.058103 0.046858 O\n0.941897 0.490537 0.046858 O\n0.390256 0.157340 0.516223 O\n0.842660 0.609744 0.516223 O\n0.609744 0.842660 0.016223 O\n0.157340 0.390256 0.016223 O\n0.161097 0.838903 0.629648 O\n0.838903 0.161097 0.129648 O\n0.683773 0.772256 0.487296 O\n0.227744 0.316227 0.487296 O\n0.316227 0.227744 0.987296 O\n0.772256 0.683773 0.987296 O\n0.049388 0.950612 0.417451 O\n0.950612 0.049388 0.917451 O\n0.745033 0.619997 0.338523 O\n0.380003 0.254967 0.338523 O\n0.254967 0.380003 0.838523 O\n0.619997 0.745033 0.838523 O\n0.607547 0.392453 0.180878 O\n0.392453 0.607547 0.680878 O\n",
"nsites": 48,
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"elements": [
"Cs",
"U",
"Si",
"O"
],
"chemical_system": "Cs-O-Si-U",
"density": 3.5985087054950196,
"density_atomic": 0.05700673530380088,
"volume": 842.0057690411124,
"volume_molar": 10.563910962286727,
"formula_full": "Cs4 U2 Si12 O30",
"formula_reduced": "Cs2U(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -394.36060493,
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"updated_at": "2021-11-28T01:39:10.941000Z",
"spacegroup": 36
},
{
"id": "mp-1209691",
"created_at": "2022-09-04T14:48:19.239181Z",
"structure_string": "Sm12 In1 Co6\n1.0\n-4.939381 4.939381 4.939381\n4.939381 -4.939381 4.939381\n4.939381 4.939381 -4.939381\nSm In Co\n12 1 6\ndirect\n0.807947 0.695008 0.502955 Sm\n0.192053 0.304992 0.497045 Sm\n0.192053 0.695008 0.887061 Sm\n0.807947 0.304992 0.112939 Sm\n0.695008 0.502955 0.807947 Sm\n0.304992 0.497045 0.192053 Sm\n0.695008 0.887061 0.192053 Sm\n0.304992 0.112939 0.807947 Sm\n0.502955 0.807947 0.695008 Sm\n0.497045 0.192053 0.304992 Sm\n0.112939 0.807947 0.304992 Sm\n0.887061 0.192053 0.695008 Sm\n0.000000 0.000000 0.000000 In\n0.888311 0.388311 0.500000 Co\n0.111689 0.611689 0.500000 Co\n0.388311 0.500000 0.888311 Co\n0.611689 0.500000 0.111689 Co\n0.500000 0.888311 0.388311 Co\n0.500000 0.111689 0.611689 Co\n",
"nsites": 19,
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"elements": [
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"In",
"Co"
],
"chemical_system": "Co-In-Sm",
"density": 7.82926044580181,
"density_atomic": 0.03941631582875188,
"volume": 482.03388877203537,
"volume_molar": 15.278294364607268,
"formula_full": "Sm12 In1 Co6",
"formula_reduced": "Sm12InCo6",
"formula_anonymous": "AB6C12",
"energy": -105.38057141,
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"updated_at": "2021-11-28T01:39:01.961000Z",
"spacegroup": 204
},
{
"id": "mp-754596",
"created_at": "2022-09-04T14:48:19.249032Z",
"structure_string": "Rb2 Ga2 O4\n1.0\n0.000000 4.221845 4.221845\n4.221845 0.000000 4.221845\n4.221845 4.221845 0.000000\nRb Ga O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ga\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
"nsites": 8,
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"elements": [
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"Ga",
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],
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"density": 4.13070290179809,
"density_atomic": 0.05315610337532653,
"volume": 150.50012119047386,
"volume_molar": 11.329161427576155,
"formula_full": "Rb2 Ga2 O4",
"formula_reduced": "RbGaO2",
"formula_anonymous": "ABC2",
"energy": -44.21696868,
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"total_magnetization": 9.89e-05,
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"updated_at": "2021-11-28T01:39:33.183000Z",
"spacegroup": 227
},
{
"id": "mp-1174710",
"created_at": "2022-09-04T14:48:19.252581Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.973711 0.000000 0.000000\n0.432968 5.945966 0.000000\n1.362581 1.668309 14.135243\nLi Mn Co O\n8 2 4 14\ndirect\n0.005688 0.496949 0.995488 Li\n0.575948 0.795528 0.853059 Li\n0.139409 0.075850 0.719077 Li\n0.426151 0.212785 0.144808 Li\n0.858494 0.927495 0.284516 Li\n0.285002 0.642963 0.429222 Li\n0.711560 0.358005 0.574310 Li\n0.567623 0.278302 0.853594 Li\n0.005101 0.007186 0.995424 Mn\n0.285857 0.141500 0.429361 Mn\n0.137062 0.560767 0.720678 Co\n0.712435 0.854247 0.573508 Co\n0.859182 0.431005 0.285009 Co\n0.435882 0.716651 0.143241 Co\n0.520334 0.775347 0.005640 O\n0.061132 0.029403 0.867072 O\n0.617466 0.342176 0.713483 O\n0.899631 0.477424 0.147676 O\n0.328729 0.190031 0.289681 O\n0.755934 0.893692 0.435632 O\n0.183268 0.617484 0.582530 O\n0.476778 0.220052 0.000476 O\n0.079926 0.543861 0.843996 O\n0.670842 0.808460 0.707309 O\n0.960469 0.950284 0.137131 O\n0.384700 0.667471 0.278669 O\n0.814404 0.390127 0.421895 O\n0.240995 0.094958 0.567513 O\n",
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"Co",
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],
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"density": 4.1533058711636,
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"volume": 249.93349353007397,
"volume_molar": 5.375480995273767,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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"energy": -182.46243598,
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"spacegroup": 1
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{
"id": "mp-1196285",
"created_at": "2022-09-04T14:48:19.266179Z",
"structure_string": "S12 N24 O24\n1.0\n6.404986 0.000000 0.000000\n0.000000 12.257434 0.000000\n0.000000 1.813446 14.577210\nS N O\n12 24 24\ndirect\n0.601719 0.743398 0.523838 S\n0.101719 0.256602 0.976162 S\n0.398281 0.256602 0.476162 S\n0.898281 0.743398 0.023838 S\n0.433777 0.886685 0.369719 S\n0.933777 0.113315 0.130281 S\n0.566223 0.113315 0.630281 S\n0.066223 0.886685 0.869719 S\n0.416856 0.651578 0.371029 S\n0.916856 0.348422 0.128971 S\n0.583144 0.348422 0.628971 S\n0.083144 0.651578 0.871029 S\n0.579946 0.864643 0.462289 N\n0.079946 0.135357 0.037711 N\n0.420054 0.135357 0.537711 N\n0.920054 0.864643 0.962289 N\n0.421404 0.776969 0.316047 N\n0.921404 0.223031 0.183953 N\n0.578596 0.223031 0.683953 N\n0.078596 0.776969 0.816047 N\n0.568115 0.642261 0.461909 N\n0.068115 0.357739 0.038091 N\n0.431885 0.357739 0.538091 N\n0.931885 0.642261 0.961909 N\n0.097931 0.916868 0.606476 N\n0.597931 0.083132 0.893524 N\n0.902069 0.083132 0.393524 N\n0.402069 0.916868 0.106476 N\n0.115189 0.547190 0.609754 N\n0.615189 0.452810 0.890246 N\n0.884811 0.452810 0.390246 N\n0.384811 0.547190 0.109754 N\n0.896521 0.783239 0.273925 N\n0.396521 0.216761 0.226075 N\n0.103479 0.216761 0.726075 N\n0.603479 0.783239 0.773925 N\n0.425694 0.738817 0.586470 O\n0.925694 0.261183 0.913530 O\n0.574306 0.261183 0.413530 O\n0.074306 0.738817 0.086470 O\n0.809710 0.734903 0.559067 O\n0.309710 0.265097 0.940933 O\n0.190290 0.265097 0.440933 O\n0.690290 0.734903 0.059067 O\n0.225679 0.902148 0.404733 O\n0.725679 0.097852 0.095267 O\n0.774321 0.097852 0.595267 O\n0.274321 0.902148 0.904733 O\n0.530766 0.971874 0.308811 O\n0.030766 0.028126 0.191189 O\n0.469234 0.028126 0.691189 O\n0.969234 0.971874 0.808811 O\n0.205444 0.634482 0.405540 O\n0.705444 0.365518 0.094460 O\n0.794556 0.365518 0.594460 O\n0.294556 0.634482 0.905540 O\n0.499493 0.579455 0.310311 O\n0.999493 0.420545 0.189689 O\n0.500507 0.420545 0.689689 O\n0.000507 0.579455 0.810311 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 1.60320954257843,
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"volume": 1144.437707105239,
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"formula_full": "S12 N24 O24",
"formula_reduced": "S(NO)2",
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"energy": -338.63094451,
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"updated_at": "2021-11-28T01:40:00.408000Z",
"spacegroup": 14
},
{
"id": "mp-778486",
"created_at": "2022-09-04T14:48:19.213142Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n4.854654 -8.295318 -0.006062\n4.858085 8.297328 -0.004300\n2.582949 0.001325 6.675850\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.070523 0.431820 0.325041 Li\n0.319271 0.180690 0.674270 Li\n0.567130 0.928440 0.325728 Li\n0.820174 0.680856 0.675924 Li\n0.257717 0.257216 0.269945 Mn\n0.991912 0.490065 0.730712 Mn\n0.757672 0.756958 0.271786 V\n0.493979 0.994247 0.727520 V\n0.350585 0.529665 0.518451 P\n0.850972 0.030179 0.521760 P\n0.666973 0.454929 0.087097 P\n0.172425 0.955431 0.088447 P\n0.294034 0.580251 0.910920 P\n0.795276 0.079504 0.913650 P\n0.219104 0.897682 0.483367 P\n0.721543 0.401500 0.476991 P\n0.191075 0.124673 0.084628 O\n0.017102 0.193609 0.391859 O\n0.201910 0.043321 0.505214 O\n0.278927 0.481569 0.112379 O\n0.482750 0.309914 0.150131 O\n0.336951 0.371103 0.480916 O\n0.205124 0.545616 0.494919 O\n0.700173 0.043218 0.506672 O\n0.557483 0.234732 0.604432 O\n0.055537 0.728629 0.609297 O\n0.627513 0.060274 0.916120 O\n0.125199 0.561709 0.911232 O\n0.344280 0.499232 0.750921 O\n0.750120 0.404740 0.246231 O\n0.250500 0.904390 0.250566 O\n0.686485 0.623570 0.087571 O\n0.519863 0.693723 0.395710 O\n0.708509 0.551314 0.492299 O\n0.878768 0.415836 0.517976 O\n0.378984 0.915476 0.517829 O\n0.938889 0.263253 0.855700 O\n0.437981 0.764612 0.846257 O\n0.276797 0.970700 0.888252 O\n0.766394 0.471165 0.885817 O\n0.778761 0.974583 0.113531 O\n0.989102 0.814583 0.147054 O\n0.833396 0.871464 0.482542 O\n0.846556 0.999141 0.752333 O\n",
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"density": 2.885926121918664,
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