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{
"id": "mp-1043722",
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"structure_string": "Ca2 Ni8 O12\n1.0\n1.511677 -4.901135 0.000000\n1.511677 4.901135 0.000000\n0.000000 0.000000 15.090599\nCa Ni O\n2 8 12\ndirect\n0.344201 0.655799 0.750000 Ca\n0.655799 0.344201 0.250000 Ca\n0.136764 0.863236 0.041814 Ni\n0.590719 0.409281 0.630788 Ni\n0.863236 0.136764 0.958186 Ni\n0.409281 0.590719 0.369212 Ni\n0.136764 0.863236 0.458186 Ni\n0.863236 0.136764 0.541814 Ni\n0.409281 0.590719 0.130788 Ni\n0.590719 0.409281 0.869212 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.957187 0.042813 0.847401 O\n0.042813 0.957187 0.152599 O\n0.042813 0.957187 0.347401 O\n0.957187 0.042813 0.652599 O\n0.223875 0.776125 0.923141 O\n0.776125 0.223875 0.076859 O\n0.776125 0.223875 0.423141 O\n0.223875 0.776125 0.576859 O\n0.669555 0.330445 0.750000 O\n0.330445 0.669555 0.250000 O\n",
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{
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"structure_string": "Mg3 Sb1\n1.0\n4.522794 0.000000 0.000000\n0.000000 4.522794 0.000000\n0.000000 0.000000 4.522794\nMg Sb\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-560572",
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"structure_string": "Al8 H24 O24\n1.0\n8.762806 0.000000 0.000000\n0.000000 5.123458 0.000000\n0.000000 5.077259 9.508046\nAl H O\n8 24 24\ndirect\n0.832181 0.035096 0.496481 Al\n0.334479 0.471164 0.503554 Al\n0.667819 0.035096 0.996481 Al\n0.165521 0.471164 0.003554 Al\n0.332181 0.964904 0.003519 Al\n0.665521 0.528836 0.496446 Al\n0.834479 0.528836 0.996446 Al\n0.167819 0.964904 0.503519 Al\n0.916618 0.828655 0.114223 H\n0.729309 0.466844 0.288652 H\n0.462294 0.434082 0.873949 H\n0.096104 0.210066 0.645636 H\n0.229309 0.533156 0.211348 H\n0.494214 0.753366 0.293046 H\n0.537706 0.565918 0.126051 H\n0.793491 0.112420 0.705214 H\n0.270691 0.533156 0.711348 H\n0.037706 0.434082 0.373949 H\n0.083382 0.171345 0.885777 H\n0.903896 0.789934 0.354364 H\n0.962294 0.565918 0.626051 H\n0.403896 0.210066 0.145636 H\n0.206509 0.887580 0.294786 H\n0.596104 0.789934 0.854364 H\n0.505786 0.246634 0.706954 H\n0.994214 0.246634 0.206954 H\n0.005786 0.753366 0.793046 H\n0.770691 0.466844 0.788652 H\n0.583382 0.828655 0.614223 H\n0.293491 0.887580 0.794786 H\n0.416618 0.171345 0.385777 H\n0.706509 0.112420 0.205214 H\n0.820985 0.743964 0.102605 O\n0.988709 0.765045 0.610077 O\n0.009154 0.734945 0.888249 O\n0.990846 0.265055 0.111751 O\n0.692287 0.837820 0.884041 O\n0.509154 0.265055 0.611751 O\n0.804611 0.335660 0.885331 O\n0.192287 0.162180 0.615959 O\n0.195389 0.664340 0.114669 O\n0.488709 0.234955 0.889923 O\n0.179015 0.256036 0.897395 O\n0.511291 0.765045 0.110077 O\n0.320985 0.256036 0.397395 O\n0.679015 0.743964 0.602605 O\n0.307713 0.162180 0.115959 O\n0.304611 0.664340 0.614669 O\n0.807713 0.837820 0.384041 O\n0.695389 0.335660 0.385331 O\n0.674410 0.243536 0.107362 O\n0.174410 0.756464 0.392638 O\n0.011291 0.234955 0.389923 O\n0.825590 0.243536 0.607362 O\n0.490846 0.734945 0.388249 O\n0.325590 0.756464 0.892638 O\n",
"nsites": 56,
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"elements": [
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"density": 2.427481054112114,
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"formula_full": "Al8 H24 O24",
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"energy": -344.09657229,
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"spacegroup": 14
},
{
"id": "mp-582159",
"created_at": "2022-09-04T14:39:45.191628Z",
"structure_string": "Si8 Ni28 P20\n1.0\n4.913506 0.000000 0.000000\n0.000000 5.922849 0.000000\n0.000000 0.000000 23.937461\nSi Ni P\n8 28 20\ndirect\n0.219477 0.159271 0.782984 Si\n0.780523 0.340729 0.282984 Si\n0.280523 0.159271 0.217016 Si\n0.780523 0.840729 0.217016 Si\n0.280523 0.659271 0.282984 Si\n0.719477 0.840729 0.782984 Si\n0.219477 0.659271 0.717016 Si\n0.719477 0.340729 0.717016 Si\n0.993571 0.449434 0.639839 Ni\n0.500933 0.466117 0.794293 Ni\n0.006429 0.550566 0.360161 Ni\n0.501353 0.457635 0.926230 Ni\n0.501353 0.957635 0.573770 Ni\n0.499067 0.533883 0.205707 Ni\n0.500933 0.966117 0.705707 Ni\n0.998647 0.457635 0.073770 Ni\n0.006429 0.050566 0.139839 Ni\n0.001353 0.042365 0.573770 Ni\n0.493571 0.050566 0.860161 Ni\n0.999067 0.966117 0.294293 Ni\n0.999067 0.466117 0.205707 Ni\n0.998647 0.957635 0.426230 Ni\n0.000933 0.533883 0.794293 Ni\n0.498647 0.542365 0.073770 Ni\n0.493571 0.550566 0.639839 Ni\n0.506429 0.949434 0.139839 Ni\n0.000000 0.500000 0.500000 Ni\n0.993571 0.949434 0.860161 Ni\n0.498647 0.042365 0.426230 Ni\n0.000933 0.033883 0.705707 Ni\n0.506429 0.449434 0.360161 Ni\n0.499067 0.033883 0.294293 Ni\n0.500000 0.000000 0.000000 Ni\n0.001353 0.542365 0.926230 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.312403 0.685323 0.857841 P\n0.692360 0.822936 0.927767 P\n0.192360 0.177064 0.927767 P\n0.812403 0.314677 0.857841 P\n0.250000 0.168628 0.500000 P\n0.750000 0.831372 0.500000 P\n0.312403 0.185323 0.642159 P\n0.250000 0.668628 0.000000 P\n0.687597 0.814677 0.357841 P\n0.812403 0.814677 0.642159 P\n0.807640 0.322936 0.427767 P\n0.192360 0.677064 0.572233 P\n0.687597 0.314677 0.142159 P\n0.692360 0.322936 0.572233 P\n0.307640 0.177064 0.072233 P\n0.187597 0.685323 0.142159 P\n0.750000 0.331372 0.000000 P\n0.807640 0.822936 0.072233 P\n0.187597 0.185323 0.357841 P\n0.307640 0.677064 0.427767 P\n",
"nsites": 56,
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"elements": [
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],
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"density": 5.929593862262403,
"density_atomic": 0.08038736474671776,
"volume": 696.626891258884,
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"formula_full": "Si8 Ni28 P20",
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"formula_anonymous": "A2B5C7",
"energy": -336.91482667,
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},
{
"id": "mp-973308",
"created_at": "2022-09-04T14:39:45.196812Z",
"structure_string": "Mg1 In3\n1.0\n-2.305174 2.305174 4.821600\n2.305174 -2.305174 4.821600\n2.305174 2.305174 -4.821600\nMg In\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 In\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n",
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{
"id": "mp-675475",
"created_at": "2022-09-04T14:39:45.270643Z",
"structure_string": "Li2 Mn1 Br4\n1.0\n-2.767214 2.769659 5.473449\n2.767214 -2.769659 5.473449\n2.767214 2.769659 -5.473449\nLi Mn Br\n2 1 4\ndirect\n0.242818 0.748420 0.494398 Li\n0.745979 0.251580 0.494398 Li\n0.507803 0.500000 0.007803 Mn\n0.733089 0.737670 0.995419 Br\n0.257749 0.262330 0.995419 Br\n0.997122 0.500000 0.497122 Br\n0.498693 0.000000 0.498693 Br\n",
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{
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"structure_string": "Tm2 Cl2 O2\n1.0\n3.706843 0.000000 0.000000\n0.000000 4.154520 0.000000\n0.000000 0.000000 9.200602\nTm Cl O\n2 2 2\ndirect\n0.500000 0.000000 0.111954 Tm\n0.000000 0.500000 0.888046 Tm\n0.000000 0.000000 0.317022 Cl\n0.500000 0.500000 0.682978 Cl\n0.000000 0.000000 0.969396 O\n0.500000 0.500000 0.030604 O\n",
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{
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"structure_string": "Mo4 P8 O32\n1.0\n5.245194 0.000000 0.000000\n0.000000 10.988214 0.000000\n0.000000 0.000000 11.494662\nMo P O\n4 8 32\ndirect\n0.747895 0.093413 0.846244 Mo\n0.252105 0.593413 0.653756 Mo\n0.752105 0.906587 0.346244 Mo\n0.247895 0.406587 0.153756 Mo\n0.749127 0.594527 0.462156 P\n0.249127 0.905473 0.537844 P\n0.248683 0.137907 0.665220 P\n0.751317 0.637907 0.834780 P\n0.250873 0.094527 0.037844 P\n0.251317 0.862093 0.165220 P\n0.750873 0.405473 0.962156 P\n0.748683 0.362093 0.334780 P\n0.256148 0.205716 0.556018 O\n0.493557 0.058091 0.970069 O\n0.015300 0.058995 0.964490 O\n0.743852 0.705716 0.943982 O\n0.993557 0.441909 0.029931 O\n0.515300 0.441005 0.035510 O\n0.243852 0.794284 0.056018 O\n0.249529 0.223975 0.077981 O\n0.245998 0.010244 0.150999 O\n0.244634 0.547764 0.212129 O\n0.490661 0.841216 0.245227 O\n0.977129 0.340260 0.248054 O\n0.022871 0.840260 0.251946 O\n0.509339 0.341216 0.254773 O\n0.755366 0.047764 0.287871 O\n0.754002 0.510244 0.349001 O\n0.750471 0.723975 0.422019 O\n0.756148 0.294284 0.443982 O\n0.484700 0.941005 0.464490 O\n0.745998 0.489756 0.849001 O\n0.506443 0.558091 0.529931 O\n0.984700 0.558995 0.535510 O\n0.006443 0.941909 0.470069 O\n0.250471 0.776025 0.577981 O\n0.254002 0.989756 0.650999 O\n0.255366 0.452236 0.712129 O\n0.009339 0.158784 0.745227 O\n0.522871 0.659740 0.748054 O\n0.477129 0.159740 0.751946 O\n0.990661 0.658784 0.754773 O\n0.744634 0.952236 0.787871 O\n0.749529 0.276025 0.922019 O\n",
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{
"id": "mp-1181830",
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"structure_string": "Ca4 C8 O16\n1.0\n7.350716 0.000000 0.000000\n0.000000 6.199415 0.000000\n0.000000 2.952927 9.416169\nCa C O\n4 8 16\ndirect\n0.000000 0.399118 0.699254 Ca\n0.500000 0.518780 0.190581 Ca\n0.000000 0.600882 0.300746 Ca\n0.500000 0.481220 0.809419 Ca\n0.000000 0.923425 0.450852 C\n0.893215 0.500000 0.000000 C\n0.606366 0.500000 0.500000 C\n0.393634 0.500000 0.500000 C\n0.500000 0.011871 0.929314 C\n0.106785 0.500000 0.000000 C\n0.000000 0.076575 0.549148 C\n0.500000 0.988129 0.070686 C\n0.000000 0.005305 0.317500 O\n0.682922 0.542810 0.380016 O\n0.000000 0.288060 0.486368 O\n0.317078 0.457190 0.619984 O\n0.682922 0.457190 0.619984 O\n0.815098 0.548070 0.101856 O\n0.000000 0.994695 0.682500 O\n0.500000 0.828711 0.886278 O\n0.184902 0.451930 0.898144 O\n0.815098 0.451930 0.898144 O\n0.500000 0.868931 0.734254 O\n0.317078 0.542810 0.380016 O\n0.500000 0.171289 0.113722 O\n0.184902 0.548070 0.101856 O\n0.500000 0.131069 0.265746 O\n0.000000 0.711940 0.513632 O\n",
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{
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"structure_string": "Li1 Cr4 In1 S8\n1.0\n0.000000 5.113460 5.113460\n5.113460 0.000000 5.113460\n5.113460 5.113460 0.000000\nLi Cr In S\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.370333 0.370333 0.370333 Cr\n0.370333 0.370333 0.889000 Cr\n0.370333 0.889000 0.370333 Cr\n0.889000 0.370333 0.370333 Cr\n0.750000 0.750000 0.750000 In\n0.137508 0.137508 0.137508 S\n0.137508 0.137508 0.587476 S\n0.137508 0.587476 0.137508 S\n0.587476 0.137508 0.137508 S\n0.609611 0.609611 0.609611 S\n0.609611 0.609611 0.171168 S\n0.609611 0.171168 0.609611 S\n0.171168 0.609611 0.609611 S\n",
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"nelements": 4,
"elements": [
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"In",
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],
"chemical_system": "Cr-In-Li-S",
"density": 3.6405524723239115,
"density_atomic": 0.052354431840889004,
"volume": 267.4081163280994,
"volume_molar": 11.502637977816207,
"formula_full": "Li1 Cr4 In1 S8",
"formula_reduced": "LiCr4InS8",
"formula_anonymous": "ABC4D8",
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"energy_uncorrected": -87.37479017,
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"updated_at": "2021-11-28T01:34:26.377000Z",
"spacegroup": 216
},
{
"id": "mp-1094378",
"created_at": "2022-09-04T14:39:45.220685Z",
"structure_string": "Y4 Mg2\n1.0\n5.948529 -3.000773 0.000000\n5.948529 3.000773 0.000000\n4.434770 0.000000 4.972167\nY Mg\n4 2\ndirect\n0.000000 0.672681 0.327319 Y\n0.327319 0.000000 0.672681 Y\n0.500000 0.500000 0.500000 Y\n0.672681 0.327319 0.000000 Y\n0.166770 0.166770 0.166770 Mg\n0.833230 0.833230 0.833230 Mg\n",
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"elements": [
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],
"chemical_system": "Mg-Y",
"density": 3.78148918563074,
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"volume": 177.50820371910777,
"volume_molar": 17.81632314752037,
"formula_full": "Y4 Mg2",
"formula_reduced": "Y2Mg",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:34:29.621000Z",
"spacegroup": 155
},
{
"id": "mp-1110609",
"created_at": "2022-09-04T14:39:45.222385Z",
"structure_string": "Rb2 Ga1 Ag1 F6\n1.0\n0.000000 4.394381 4.394381\n4.394381 0.000000 4.394381\n4.394381 4.394381 0.000000\nRb Ga Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.779960 0.220040 0.220040 F\n0.220040 0.220040 0.779960 F\n0.220040 0.779960 0.779960 F\n0.220040 0.779960 0.220040 F\n0.779960 0.220040 0.779960 F\n0.779960 0.779960 0.220040 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-F-Ga-Rb",
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"density_atomic": 0.05892191857043539,
"volume": 169.71613013663122,
"volume_molar": 10.220544249252713,
"formula_full": "Rb2 Ga1 Ag1 F6",
"formula_reduced": "Rb2GaAgF6",
"formula_anonymous": "ABC2D6",
"energy": -46.28961162,
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"updated_at": "2021-11-28T01:34:27.494000Z",
"spacegroup": 225
}
]
}