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{
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{
"id": "mp-2666",
"created_at": "2022-09-04T14:47:33.350892Z",
"structure_string": "Cr2 Sb4\n1.0\n-3.263921 3.263921 2.885236\n3.263921 -3.263921 2.885236\n3.263921 3.263921 -2.885236\nCr Sb\n2 4\ndirect\n0.250000 0.250000 0.000000 Cr\n0.750000 0.750000 0.000000 Cr\n0.159274 0.659274 0.818548 Sb\n0.659274 0.840726 0.500000 Sb\n0.340726 0.159274 0.500000 Sb\n0.840726 0.340726 0.181452 Sb\n",
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"spacegroup": 140
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{
"id": "mp-23221",
"created_at": "2022-09-04T14:47:32.964841Z",
"structure_string": "Pr2 Br6\n1.0\n4.035105 -6.989007 0.000000\n4.035105 6.989007 0.000000\n0.000000 0.000000 4.453353\nPr Br\n2 6\ndirect\n0.666667 0.333333 0.750000 Pr\n0.333333 0.666667 0.250000 Pr\n0.612264 0.699344 0.750000 Br\n0.912920 0.612264 0.250000 Br\n0.387736 0.300656 0.250000 Br\n0.087080 0.387736 0.750000 Br\n0.300656 0.912920 0.750000 Br\n0.699344 0.087080 0.250000 Br\n",
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},
{
"id": "mp-680329",
"created_at": "2022-09-04T14:47:30.695353Z",
"structure_string": "K48 As112\n1.0\n13.117933 0.000000 0.000000\n0.000000 15.651264 0.000000\n0.000000 0.000000 25.909011\nK As\n48 112\ndirect\n0.542419 0.539500 0.820693 K\n0.954321 0.642754 0.559457 K\n0.384360 0.913917 0.923001 K\n0.130158 0.394864 0.870801 K\n0.884360 0.586083 0.923001 K\n0.130158 0.894864 0.629199 K\n0.615640 0.586083 0.423001 K\n0.279201 0.665970 0.720413 K\n0.957581 0.039500 0.179307 K\n0.132715 0.753993 0.919635 K\n0.045679 0.857246 0.059457 K\n0.132715 0.253993 0.580365 K\n0.867285 0.246007 0.080365 K\n0.615640 0.086083 0.076999 K\n0.957581 0.539500 0.320693 K\n0.454321 0.857246 0.559457 K\n0.367285 0.753993 0.419635 K\n0.867285 0.746007 0.419635 K\n0.369842 0.394864 0.370801 K\n0.369842 0.894864 0.129199 K\n0.457581 0.460500 0.179307 K\n0.779201 0.834030 0.720413 K\n0.042419 0.460500 0.679307 K\n0.884360 0.086083 0.576999 K\n0.720799 0.834030 0.220413 K\n0.042419 0.960500 0.820693 K\n0.545679 0.642754 0.059457 K\n0.220799 0.665970 0.220413 K\n0.869842 0.605136 0.129199 K\n0.954321 0.142754 0.940543 K\n0.630158 0.105136 0.870801 K\n0.457581 0.960500 0.320693 K\n0.367285 0.253993 0.080365 K\n0.542419 0.039500 0.679307 K\n0.045679 0.357246 0.440543 K\n0.632715 0.746007 0.919635 K\n0.115640 0.913917 0.423001 K\n0.454321 0.357246 0.940543 K\n0.630158 0.605136 0.629199 K\n0.869842 0.105136 0.370801 K\n0.115640 0.413917 0.076999 K\n0.384360 0.413917 0.576999 K\n0.279201 0.165970 0.779587 K\n0.720799 0.334030 0.279587 K\n0.545679 0.142754 0.440543 K\n0.779201 0.334030 0.779587 K\n0.220799 0.165970 0.279587 K\n0.632715 0.246007 0.580365 K\n0.622101 0.860445 0.047832 As\n0.124173 0.868230 0.184763 As\n0.875827 0.631770 0.684763 As\n0.201659 0.934956 0.260910 As\n0.214147 0.231567 0.955426 As\n0.122101 0.139555 0.452168 As\n0.063673 0.615545 0.801558 As\n0.798341 0.065044 0.739090 As\n0.316182 0.545121 0.960076 As\n0.946603 0.245212 0.684979 As\n0.369174 0.694757 0.966124 As\n0.622101 0.360445 0.452168 As\n0.563673 0.384455 0.698442 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As\n0.316182 0.045121 0.539924 As\n0.785853 0.268433 0.455426 As\n0.122101 0.639555 0.047832 As\n0.137445 0.490044 0.546872 As\n0.936327 0.384455 0.198442 As\n0.624173 0.631770 0.184763 As\n0.219360 0.594637 0.598496 As\n0.816182 0.954879 0.960076 As\n0.011339 0.209460 0.775973 As\n0.869174 0.305243 0.533876 As\n0.949386 0.998201 0.699865 As\n0.936327 0.884455 0.301558 As\n0.221751 0.310367 0.183444 As\n0.624173 0.131770 0.315237 As\n0.862555 0.509956 0.453128 As\n0.714147 0.268433 0.955426 As\n0.683818 0.954879 0.460076 As\n0.298341 0.934956 0.760910 As\n0.362555 0.490044 0.046872 As\n0.988661 0.790540 0.224027 As\n0.183818 0.545121 0.460076 As\n0.630826 0.305243 0.033876 As\n0.563673 0.884455 0.801558 As\n0.050614 0.501799 0.199865 As\n0.780640 0.905363 0.098496 As\n0.631602 0.445748 0.528129 As\n0.550614 0.498201 0.300135 As\n0.862555 0.009956 0.046872 As\n0.949386 0.498201 0.800135 As\n0.377899 0.639555 0.547832 As\n0.721751 0.689633 0.316557 As\n0.785853 0.768433 0.044574 As\n0.778249 0.689633 0.816557 As\n0.449386 0.001799 0.800135 As\n0.368398 0.054252 0.028129 As\n",
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"elements": [
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"density_atomic": 0.030078371693620248,
"volume": 5319.436890725594,
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"formula_full": "K48 As112",
"formula_reduced": "K3As7",
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"energy": -632.62831395,
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"band_gap": 1.3032,
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"updated_at": "2021-11-28T01:38:12.753000Z",
"spacegroup": 61
},
{
"id": "mp-30828",
"created_at": "2022-09-04T14:47:33.462220Z",
"structure_string": "Sr8 Pb4\n1.0\n5.490783 0.000000 0.000000\n0.000000 8.496139 0.000000\n0.000000 0.000000 10.268539\nSr Pb\n8 4\ndirect\n0.250000 0.980683 0.318260 Sr\n0.750000 0.019317 0.681740 Sr\n0.250000 0.480683 0.181740 Sr\n0.750000 0.519317 0.818260 Sr\n0.750000 0.657031 0.425753 Sr\n0.250000 0.342969 0.574247 Sr\n0.750000 0.157031 0.074247 Sr\n0.250000 0.842969 0.925753 Sr\n0.250000 0.250760 0.894718 Pb\n0.750000 0.749240 0.105282 Pb\n0.250000 0.750760 0.605282 Pb\n0.750000 0.249240 0.394718 Pb\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"density": 5.302831800138086,
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"volume": 479.03202256120363,
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"formula_full": "Sr8 Pb4",
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"energy": -34.85146944,
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"spacegroup": 62
},
{
"id": "mp-1245668",
"created_at": "2022-09-04T14:47:33.354159Z",
"structure_string": "Cu2 As3\n1.0\n4.057333 0.000000 0.000000\n-2.028667 3.513753 0.000000\n0.000000 0.000000 6.090212\nCu As\n2 3\ndirect\n0.333333 0.666667 0.783031 Cu\n0.666667 0.333333 0.216969 Cu\n0.000000 0.000000 0.000000 As\n0.333333 0.666667 0.350662 As\n0.666667 0.333333 0.649338 As\n",
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"formula_full": "Cu2 As3",
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"spacegroup": 164
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{
"id": "mp-863648",
"created_at": "2022-09-04T14:47:32.934803Z",
"structure_string": "Ca2 Hg6\n1.0\n3.378380 -5.851526 0.000000\n3.378380 5.851526 0.000000\n0.000000 0.000000 5.210899\nCa Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.163444 0.326889 0.250000 Hg\n0.673111 0.836556 0.250000 Hg\n0.163444 0.836556 0.250000 Hg\n0.836556 0.673111 0.750000 Hg\n0.326889 0.163444 0.750000 Hg\n0.836556 0.163444 0.750000 Hg\n",
"nsites": 8,
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"elements": [
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],
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"density": 10.346441289806645,
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"formula_full": "Ca2 Hg6",
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"spacegroup": 194
},
{
"id": "mp-1209515",
"created_at": "2022-09-04T14:47:43.576158Z",
"structure_string": "Sr11 Hg54\n1.0\n6.822274 -11.816526 0.000000\n6.822274 11.816526 0.000000\n0.000000 0.000000 11.214320\nSr Hg\n11 54\ndirect\n0.570504 0.695701 0.000000 Sr\n0.125197 0.429496 0.000000 Sr\n0.304299 0.874803 0.000000 Sr\n0.666667 0.333333 0.816302 Sr\n0.666667 0.333333 0.183698 Sr\n0.538010 0.950188 0.500000 Sr\n0.412178 0.461990 0.500000 Sr\n0.049812 0.587822 0.500000 Sr\n0.795671 0.750542 0.500000 Sr\n0.954870 0.204329 0.500000 Sr\n0.249458 0.045130 0.500000 Sr\n0.758584 0.952584 0.646179 Hg\n0.194000 0.241416 0.646179 Hg\n0.758584 0.952584 0.353821 Hg\n0.047416 0.806000 0.646179 Hg\n0.194000 0.241416 0.353821 Hg\n0.047416 0.806000 0.353821 Hg\n0.892518 0.492118 0.000000 Hg\n0.599600 0.107482 0.000000 Hg\n0.507882 0.400400 0.000000 Hg\n0.652837 0.454108 0.500000 Hg\n0.801270 0.347163 0.500000 Hg\n0.545892 0.198730 0.500000 Hg\n0.609888 0.549586 0.737813 Hg\n0.939698 0.390112 0.737813 Hg\n0.609888 0.549586 0.262187 Hg\n0.450414 0.060302 0.737813 Hg\n0.939698 0.390112 0.262187 Hg\n0.450414 0.060302 0.262187 Hg\n0.540775 0.900693 0.825250 Hg\n0.359918 0.459225 0.825250 Hg\n0.540775 0.900693 0.174750 Hg\n0.099307 0.640082 0.825250 Hg\n0.359918 0.459225 0.174750 Hg\n0.099307 0.640082 0.174750 Hg\n0.333333 0.666667 0.500000 Hg\n0.852031 0.583797 0.718136 Hg\n0.731766 0.147969 0.718136 Hg\n0.852031 0.583797 0.281864 Hg\n0.416203 0.268234 0.718136 Hg\n0.731766 0.147969 0.281864 Hg\n0.416203 0.268234 0.281864 Hg\n0.824014 0.805037 0.815651 Hg\n0.981024 0.175986 0.815651 Hg\n0.824014 0.805037 0.184349 Hg\n0.194963 0.018976 0.815651 Hg\n0.981024 0.175986 0.184349 Hg\n0.194963 0.018976 0.184349 Hg\n0.000000 0.000000 0.645133 Hg\n0.000000 0.000000 0.354867 Hg\n0.768326 0.988791 0.000000 Hg\n0.220465 0.231674 0.000000 Hg\n0.011209 0.779535 0.000000 Hg\n0.333333 0.666667 0.846250 Hg\n0.333333 0.666667 0.153750 Hg\n0.750487 0.598836 0.000000 Hg\n0.848349 0.249513 0.000000 Hg\n0.401164 0.151651 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.548014 0.722119 0.648015 Hg\n0.174105 0.451986 0.648015 Hg\n0.548014 0.722119 0.351985 Hg\n0.277881 0.825895 0.648015 Hg\n0.174105 0.451986 0.351985 Hg\n0.277881 0.825895 0.351985 Hg\n",
"nsites": 65,
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"elements": [
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],
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"density": 10.833035512852746,
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"volume": 1808.0977795995652,
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"formula_full": "Sr11 Hg54",
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"energy": -52.51859195,
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"spacegroup": 174
},
{
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{
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{
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"structure_string": "Lu1 Pd3\n1.0\n4.081546 0.000000 0.000000\n0.000000 4.081546 0.000000\n0.000000 0.000000 4.081546\nLu Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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},
{
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"created_at": "2022-09-04T14:47:33.640063Z",
"structure_string": "Tm10 Ir4\n1.0\n0.000000 6.444629 0.000000\n0.000176 0.000000 7.165519\n7.646712 -3.222314 -0.934374\nTm Ir\n10 4\ndirect\n0.969763 0.919154 0.181458 Tm\n0.788304 0.580846 0.818542 Tm\n0.030237 0.080846 0.818542 Tm\n0.211696 0.419154 0.181458 Tm\n0.654048 0.818712 0.443104 Tm\n0.210944 0.681288 0.556896 Tm\n0.345952 0.181288 0.556896 Tm\n0.789056 0.318712 0.443104 Tm\n0.426681 0.750000 0.000000 Tm\n0.573319 0.250000 0.000000 Tm\n0.828110 0.573149 0.218259 Ir\n0.609851 0.926851 0.781741 Ir\n0.171891 0.426851 0.781741 Ir\n0.390149 0.073149 0.218259 Ir\n",
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"density": 11.559697942579769,
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{
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"structure_string": "Mn32 Sn20\n1.0\n5.456400 0.000000 0.000000\n0.000000 7.510068 0.000000\n0.000000 0.000000 21.532130\nMn Sn\n32 20\ndirect\n0.250000 0.838927 0.698910 Mn\n0.750000 0.161073 0.301090 Mn\n0.750000 0.661073 0.198910 Mn\n0.250000 0.338927 0.801090 Mn\n0.006448 0.512409 0.703551 Mn\n0.993552 0.487591 0.296449 Mn\n0.993552 0.987591 0.203551 Mn\n0.506448 0.487591 0.296449 Mn\n0.006448 0.012409 0.796449 Mn\n0.493552 0.512409 0.703551 Mn\n0.493552 0.012409 0.796449 Mn\n0.506448 0.987591 0.203551 Mn\n0.250000 0.840356 0.102733 Mn\n0.750000 0.159644 0.897267 Mn\n0.750000 0.659644 0.602733 Mn\n0.250000 0.340356 0.397267 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.250000 0.334964 0.002689 Mn\n0.750000 0.665036 0.997311 Mn\n0.750000 0.165036 0.502689 Mn\n0.250000 0.834964 0.497311 Mn\n0.999764 0.979130 0.597757 Mn\n0.000236 0.020870 0.402243 Mn\n0.000236 0.520870 0.097757 Mn\n0.499764 0.020870 0.402243 Mn\n0.999764 0.479130 0.902243 Mn\n0.500236 0.979130 0.597757 Mn\n0.500236 0.479130 0.902243 Mn\n0.499764 0.520870 0.097757 Mn\n0.250000 0.686025 0.989509 Sn\n0.750000 0.313975 0.010491 Sn\n0.750000 0.813975 0.489509 Sn\n0.250000 0.186025 0.510491 Sn\n0.250000 0.653920 0.206638 Sn\n0.750000 0.346080 0.793362 Sn\n0.750000 0.846080 0.706638 Sn\n0.250000 0.153920 0.293362 Sn\n0.250000 0.690092 0.385867 Sn\n0.750000 0.309908 0.614133 Sn\n0.750000 0.809908 0.885867 Sn\n0.250000 0.190092 0.114133 Sn\n0.250000 0.686973 0.810716 Sn\n0.750000 0.313027 0.189284 Sn\n0.750000 0.813027 0.310716 Sn\n0.250000 0.186973 0.689284 Sn\n0.250000 0.631167 0.599486 Sn\n0.750000 0.368833 0.400514 Sn\n0.750000 0.868833 0.099486 Sn\n0.250000 0.131167 0.900514 Sn\n",
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]
}