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{
"id": "mp-1175708",
"created_at": "2022-09-04T14:47:54.952112Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.071782 0.000000 0.000000\n-1.707964 4.833697 0.000000\n-0.151667 -0.176938 11.578264\nLi Mn Co O\n9 2 5 16\ndirect\n0.007356 0.506611 0.121529 Li\n0.498490 0.497151 0.242789 Li\n0.001596 0.501488 0.370637 Li\n0.502170 0.500212 0.501015 Li\n0.000148 0.499433 0.627560 Li\n0.500086 0.500911 0.751289 Li\n0.994275 0.497105 0.877107 Li\n0.496961 0.501924 0.005114 Li\n0.499761 0.000131 0.125947 Li\n0.997333 0.994141 0.006034 Mn\n0.503611 0.003878 0.367417 Mn\n0.000041 0.999800 0.248626 Co\n0.003891 0.005895 0.499501 Co\n0.504214 0.004132 0.627797 Co\n0.999114 0.995104 0.750968 Co\n0.497720 0.996650 0.882987 Co\n0.233795 0.769808 0.997105 O\n0.777894 0.771078 0.124804 O\n0.249352 0.777392 0.257413 O\n0.757413 0.785669 0.370306 O\n0.271918 0.780833 0.497627 O\n0.763533 0.767293 0.625525 O\n0.260083 0.770926 0.750854 O\n0.757783 0.764963 0.880362 O\n0.751521 0.221483 0.257116 O\n0.257220 0.223388 0.370429 O\n0.742722 0.227972 0.494218 O\n0.238494 0.234486 0.623936 O\n0.737766 0.230749 0.745270 O\n0.227346 0.223028 0.879461 O\n0.750797 0.221485 0.992918 O\n0.215596 0.224881 0.126337 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
},
{
"id": "mp-1246207",
"created_at": "2022-09-04T14:47:55.071680Z",
"structure_string": "Ca16 Cr4 N16\n1.0\n11.203891 0.000000 0.000000\n0.000000 4.936256 0.000000\n0.000000 0.000000 10.980235\nCa Cr N\n16 4 16\ndirect\n0.092159 0.250000 0.185780 Ca\n0.592159 0.250000 0.314220 Ca\n0.907841 0.750000 0.814220 Ca\n0.407841 0.750000 0.685780 Ca\n0.774003 0.250000 0.973615 Ca\n0.274003 0.250000 0.526385 Ca\n0.225997 0.750000 0.026385 Ca\n0.725997 0.750000 0.473615 Ca\n0.442215 0.250000 0.888369 Ca\n0.942215 0.250000 0.611631 Ca\n0.557785 0.750000 0.111631 Ca\n0.057785 0.750000 0.388369 Ca\n0.127548 0.250000 0.840952 Ca\n0.627548 0.250000 0.659048 Ca\n0.872452 0.750000 0.159048 Ca\n0.372452 0.750000 0.340952 Ca\n0.367252 0.250000 0.149198 Cr\n0.867252 0.250000 0.350802 Cr\n0.632748 0.750000 0.850802 Cr\n0.132748 0.750000 0.649198 Cr\n0.833666 0.250000 0.197192 N\n0.333666 0.250000 0.302808 N\n0.166334 0.750000 0.802808 N\n0.666334 0.750000 0.697192 N\n0.924283 0.250000 0.829122 N\n0.424283 0.250000 0.670878 N\n0.075717 0.750000 0.170878 N\n0.575717 0.750000 0.329122 N\n0.262003 0.250000 0.030720 N\n0.762003 0.250000 0.469280 N\n0.737997 0.750000 0.969280 N\n0.237997 0.750000 0.530720 N\n0.513286 0.250000 0.106127 N\n0.013286 0.250000 0.393873 N\n0.486714 0.750000 0.893873 N\n0.986714 0.750000 0.606127 N\n",
"nsites": 36,
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"elements": [
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"Cr",
"N"
],
"chemical_system": "Ca-Cr-N",
"density": 2.9349997283662757,
"density_atomic": 0.05928220052927299,
"volume": 607.2649071490446,
"volume_molar": 10.158429859610768,
"formula_full": "Ca16 Cr4 N16",
"formula_reduced": "Ca4CrN4",
"formula_anonymous": "AB4C4",
"energy": -241.82883568,
"energy_per_atom": -6.717467657777778,
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"updated_at": "2021-11-28T01:38:15.014000Z",
"spacegroup": 62
},
{
"id": "mp-1205793",
"created_at": "2022-09-04T14:47:55.144238Z",
"structure_string": "Nd2 Re4 Si2 C2\n1.0\n2.017913 -5.474376 0.000000\n2.017913 5.474376 0.000000\n0.000000 0.000000 7.365519\nNd Re Si C\n2 4 2 2\ndirect\n0.543714 0.456286 0.250000 Nd\n0.456286 0.543714 0.750000 Nd\n0.825202 0.174798 0.061437 Re\n0.174798 0.825202 0.938563 Re\n0.174798 0.825202 0.561437 Re\n0.825202 0.174798 0.438563 Re\n0.266331 0.733669 0.250000 Si\n0.733669 0.266331 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Re",
"Si",
"C"
],
"chemical_system": "C-Nd-Re-Si",
"density": 11.362414386386495,
"density_atomic": 0.061451089759425356,
"volume": 162.73104413850044,
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"formula_full": "Nd2 Re4 Si2 C2",
"formula_reduced": "NdRe2SiC",
"formula_anonymous": "ABCD2",
"energy": -92.83732432,
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"spacegroup": 63
},
{
"id": "mp-775412",
"created_at": "2022-09-04T14:47:46.893007Z",
"structure_string": "Na4 Li8 V12 O36\n1.0\n4.519217 9.116818 0.000000\n-4.519217 9.116818 0.000000\n0.000000 3.248213 9.527269\nNa Li V O\n4 8 12 36\ndirect\n0.462232 0.206539 0.166561 Na\n0.205305 0.794695 0.000000 Na\n0.793461 0.537768 0.833439 Na\n0.127877 0.872123 0.500000 Na\n0.499130 0.831622 0.336002 Li\n0.853180 0.483763 0.334599 Li\n0.837213 0.831345 0.164303 Li\n0.833902 0.166098 0.000000 Li\n0.168655 0.162787 0.835697 Li\n0.516237 0.146820 0.665401 Li\n0.168378 0.500870 0.663998 Li\n0.505056 0.494944 0.500000 Li\n0.104277 0.088214 0.194888 V\n0.560659 0.914482 0.973735 V\n0.085518 0.439341 0.026265 V\n0.419913 0.770536 0.691083 V\n0.249474 0.226717 0.476737 V\n0.773283 0.750526 0.523263 V\n0.229464 0.580087 0.308917 V\n0.751344 0.105259 0.363306 V\n0.586320 0.558267 0.144259 V\n0.911786 0.895723 0.805112 V\n0.441733 0.413680 0.855741 V\n0.894741 0.248656 0.636694 V\n0.570122 0.723159 0.001569 O\n0.382137 0.078380 0.916134 O\n0.283235 0.922692 0.249924 O\n0.628378 0.570334 0.289995 O\n0.092294 0.280071 0.173174 O\n0.921620 0.617863 0.083866 O\n0.580223 0.942665 0.122347 O\n0.276841 0.429878 0.998431 O\n0.938844 0.915584 0.956951 O\n0.055279 0.243713 0.497968 O\n0.759662 0.711942 0.378657 O\n0.408634 0.048690 0.416821 O\n0.239447 0.389231 0.334620 O\n0.725236 0.085726 0.213715 O\n0.255510 0.948478 0.747864 O\n0.051522 0.744490 0.252136 O\n0.914274 0.274764 0.786285 O\n0.394757 0.568410 0.171089 O\n0.610769 0.760553 0.665380 O\n0.084416 0.061156 0.043049 O\n0.951310 0.591366 0.583179 O\n0.745751 0.382870 0.080554 O\n0.288058 0.240338 0.621343 O\n0.756287 0.944721 0.502032 O\n0.588442 0.285194 0.418792 O\n0.246731 0.606984 0.460939 O\n0.943185 0.094243 0.337115 O\n0.057335 0.419777 0.877653 O\n0.719929 0.907706 0.826826 O\n0.429666 0.371622 0.710005 O\n0.077308 0.716765 0.750076 O\n0.905757 0.056815 0.662885 O\n0.393016 0.753269 0.539061 O\n0.714806 0.411558 0.581208 O\n0.617130 0.254249 0.919446 O\n0.431590 0.605243 0.828911 O\n",
"nsites": 60,
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"elements": [
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"Li",
"V",
"O"
],
"chemical_system": "Li-Na-O-V",
"density": 2.8232446146959034,
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"volume": 785.063712471599,
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"formula_full": "Na4 Li8 V12 O36",
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"energy": -451.3840525,
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"updated_at": "2021-11-28T01:38:25.044000Z",
"spacegroup": 5
},
{
"id": "mp-1245121",
"created_at": "2022-09-04T14:47:55.198011Z",
"structure_string": "Zn50 S50\n1.0\n12.734203 0.602753 0.866100\n0.589183 13.682042 0.123827\n0.892227 0.119205 13.869363\nZn S\n50 50\ndirect\n0.402224 0.634407 0.782713 Zn\n0.418453 0.276843 0.771649 Zn\n0.549235 0.385106 0.836289 Zn\n0.334509 0.072863 0.599334 Zn\n0.902206 0.810241 0.232522 Zn\n0.837525 0.578507 0.363807 Zn\n0.917730 0.244993 0.887081 Zn\n0.644650 0.696006 0.813668 Zn\n0.068698 0.374558 0.004570 Zn\n0.236734 0.214954 0.788320 Zn\n0.521561 0.280307 0.384588 Zn\n0.914603 0.708343 0.833502 Zn\n0.370294 0.853731 0.766203 Zn\n0.213431 0.078407 0.329195 Zn\n0.079370 0.721336 0.443289 Zn\n0.609721 0.315951 0.078522 Zn\n0.374270 0.360324 0.550634 Zn\n0.745686 0.038389 0.332655 Zn\n0.535209 0.073574 0.049101 Zn\n0.079980 0.995954 0.751871 Zn\n0.351011 0.839525 0.399957 Zn\n0.484424 0.014708 0.349143 Zn\n0.974352 0.201885 0.720958 Zn\n0.606527 0.996229 0.589260 Zn\n0.331525 0.300739 0.367556 Zn\n0.387366 0.935035 0.970945 Zn\n0.073006 0.643502 0.923908 Zn\n0.597812 0.507754 0.605392 Zn\n0.756667 0.261518 0.642104 Zn\n0.706928 0.974365 0.888192 Zn\n0.500637 0.618173 0.240647 Zn\n0.066899 0.457303 0.703375 Zn\n0.563728 0.192954 0.848836 Zn\n0.982329 0.163503 0.131898 Zn\n0.362734 0.946361 0.156145 Zn\n0.840028 0.891189 0.681438 Zn\n0.770313 0.365641 0.238049 Zn\n0.854914 0.501304 0.721508 Zn\n0.125135 0.507481 0.469661 Zn\n0.689248 0.533581 0.005324 Zn\n0.329769 0.630336 0.388438 Zn\n0.953800 0.386826 0.591509 Zn\n0.262805 0.374068 0.876904 Zn\n0.754190 0.795235 0.435842 Zn\n0.258605 0.218737 0.124449 Zn\n0.530273 0.623800 0.407693 Zn\n0.026792 0.320860 0.358628 Zn\n0.219789 0.659180 0.209940 Zn\n0.405158 0.780204 0.056129 Zn\n0.094762 0.788778 0.808391 Zn\n0.561276 0.652342 0.686025 S\n0.898657 0.120888 0.283430 S\n0.473146 0.875876 0.264053 S\n0.000898 0.800051 0.089786 S\n0.232625 0.367288 0.049888 S\n0.186004 0.246060 0.302192 S\n0.633805 0.276785 0.229943 S\n0.388008 0.632709 0.121044 S\n0.409438 0.123640 0.168539 S\n0.067381 0.639571 0.594238 S\n0.446839 0.938091 0.631684 S\n0.670061 0.126137 0.696275 S\n0.522247 0.436302 0.484756 S\n0.270695 0.987168 0.863064 S\n0.261763 0.733544 0.739136 S\n0.769342 0.920956 0.539548 S\n0.170498 0.985513 0.206108 S\n0.868793 0.262911 0.338671 S\n0.523755 0.029532 0.892087 S\n0.929664 0.718924 0.369748 S\n0.919945 0.296450 0.047718 S\n0.760520 0.820184 0.827875 S\n0.802327 0.057846 0.754131 S\n0.821717 0.518802 0.205185 S\n0.552723 0.442878 0.991498 S\n0.154901 0.128994 0.682615 S\n0.593429 0.106548 0.422108 S\n0.959414 0.461030 0.435156 S\n0.699194 0.408480 0.709230 S\n0.690091 0.638287 0.461691 S\n0.698110 0.200930 0.961550 S\n0.789311 0.581121 0.868990 S\n0.739168 0.884431 0.282840 S\n0.386942 0.713378 0.506512 S\n0.199622 0.785456 0.330692 S\n0.149834 0.091679 0.095489 S\n0.697648 0.606558 0.151444 S\n0.190102 0.387915 0.573875 S\n0.923989 0.226062 0.569622 S\n0.088495 0.662635 0.091472 S\n0.236402 0.519402 0.326889 S\n0.118283 0.941528 0.903361 S\n0.309972 0.015341 0.442900 S\n0.722945 0.064253 0.033260 S\n0.906028 0.659528 0.650627 S\n0.426783 0.210947 0.619900 S\n0.098275 0.476386 0.864610 S\n0.023089 0.873524 0.675888 S\n0.392753 0.460855 0.784176 S\n0.469827 0.761002 0.889376 S\n",
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{
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"created_at": "2022-09-04T14:47:55.222574Z",
"structure_string": "Ga4 Te6 O18\n1.0\n4.620812 -8.003482 0.000000\n4.620812 8.003482 0.000000\n0.000000 0.000000 7.585278\nGa Te O\n4 6 18\ndirect\n0.333333 0.666667 0.438583 Ga\n0.666667 0.333333 0.938583 Ga\n0.666667 0.333333 0.561417 Ga\n0.333333 0.666667 0.061417 Ga\n0.490847 0.041112 0.250000 Te\n0.550265 0.509153 0.250000 Te\n0.958888 0.449735 0.250000 Te\n0.509153 0.958888 0.750000 Te\n0.449735 0.490847 0.750000 Te\n0.041112 0.550265 0.750000 Te\n0.494406 0.833362 0.250000 O\n0.338956 0.505594 0.250000 O\n0.166638 0.661044 0.250000 O\n0.505594 0.166638 0.750000 O\n0.661044 0.494406 0.750000 O\n0.833362 0.338956 0.750000 O\n0.655047 0.144743 0.432324 O\n0.489696 0.344953 0.432324 O\n0.855257 0.510304 0.432324 O\n0.344953 0.855257 0.932324 O\n0.510304 0.655047 0.932324 O\n0.144743 0.489696 0.932324 O\n0.344953 0.855257 0.567676 O\n0.510304 0.655047 0.567676 O\n0.144743 0.489696 0.567676 O\n0.655047 0.144743 0.067676 O\n0.489696 0.344953 0.067676 O\n0.855257 0.510304 0.067676 O\n",
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{
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"structure_string": "Gd1 Al1 Ni4\n1.0\n2.500062 -4.330235 0.000000\n2.500062 4.330235 0.000000\n0.000000 0.000000 3.781015\nGd Al Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.497995 0.502005 0.500000 Ni\n0.497995 0.995991 0.500000 Ni\n0.004009 0.502005 0.500000 Ni\n",
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{
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