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{
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"results": [
{
"id": "mp-863762",
"created_at": "2022-09-04T14:43:15.573272Z",
"structure_string": "Al8 Tl8 Se16\n1.0\n5.479593 5.476671 0.000000\n-5.479593 5.476671 0.000000\n0.000000 2.757875 15.612331\nAl Tl Se\n8 8 16\ndirect\n0.420235 0.290427 0.839801 Al\n0.709573 0.579765 0.660199 Al\n0.579765 0.709573 0.160199 Al\n0.290427 0.420235 0.339801 Al\n0.709548 0.088419 0.661380 Al\n0.911581 0.290452 0.838620 Al\n0.290452 0.911581 0.338620 Al\n0.088419 0.709548 0.161380 Al\n0.654957 0.779368 0.880333 Tl\n0.220632 0.345043 0.619667 Tl\n0.345043 0.220632 0.119667 Tl\n0.779368 0.654957 0.380333 Tl\n0.225121 0.849920 0.611030 Tl\n0.150080 0.774879 0.888970 Tl\n0.774879 0.150080 0.388970 Tl\n0.849920 0.225121 0.111030 Tl\n0.643304 0.268914 0.933914 Se\n0.731086 0.356696 0.566086 Se\n0.356696 0.731086 0.066086 Se\n0.268914 0.643304 0.433914 Se\n0.431789 0.054997 0.751501 Se\n0.945003 0.568211 0.748499 Se\n0.568211 0.945003 0.248499 Se\n0.054997 0.431789 0.251501 Se\n0.431707 0.568293 0.750000 Se\n0.568293 0.431707 0.250000 Se\n0.944560 0.055440 0.750000 Se\n0.055440 0.944560 0.250000 Se\n0.730793 0.857530 0.570744 Se\n0.142470 0.269207 0.929256 Se\n0.269207 0.142470 0.429256 Se\n0.857530 0.730793 0.070744 Se\n",
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"updated_at": "2021-11-28T01:36:09.041000Z",
"spacegroup": 15
},
{
"id": "mp-10166",
"created_at": "2022-09-04T14:46:27.581426Z",
"structure_string": "Na2 Al2 Se4\n1.0\n-3.853447 3.853447 3.190617\n3.853447 -3.853447 3.190617\n3.853447 3.853447 -3.190617\nNa Al Se\n2 2 4\ndirect\n0.750000 0.750000 0.000000 Na\n0.250000 0.250000 0.000000 Na\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.168544 0.331456 0.500000 Se\n0.668544 0.168544 0.837088 Se\n0.331456 0.831456 0.162912 Se\n0.831456 0.668544 0.500000 Se\n",
"nsites": 8,
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"Al",
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],
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"volume": 189.51057372061635,
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"formula_full": "Na2 Al2 Se4",
"formula_reduced": "NaAlSe2",
"formula_anonymous": "ABC2",
"energy": -34.12864987,
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"band_gap": 2.1497999999999995,
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"updated_at": "2021-11-28T01:37:38.234000Z",
"spacegroup": 140
},
{
"id": "mp-27344",
"created_at": "2022-09-04T14:42:08.747509Z",
"structure_string": "Be8 B16 H64\n1.0\n-6.845848 6.845848 4.551536\n6.845848 -6.845848 4.551536\n6.845848 6.845848 -4.551536\nBe B H\n8 16 64\ndirect\n0.411187 0.800016 0.209592 Be\n0.590424 0.201595 0.790408 Be\n0.451595 0.161187 0.111171 Be\n0.050016 0.340424 0.888829 Be\n0.090424 0.300016 0.388829 Be\n0.951595 0.840424 0.290408 Be\n0.550016 0.661187 0.709592 Be\n0.911187 0.701595 0.611171 Be\n0.428216 0.981958 0.166297 B\n0.815662 0.261919 0.833703 B\n0.511919 0.178216 0.946257 B\n0.231958 0.565662 0.053743 B\n0.315662 0.481958 0.553743 B\n0.011919 0.065662 0.333703 B\n0.731958 0.678216 0.666297 B\n0.928216 0.761919 0.446257 B\n0.553811 0.843947 0.380455 B\n0.463493 0.173356 0.619545 B\n0.423356 0.303811 0.209863 B\n0.093947 0.213493 0.790137 B\n0.963493 0.343947 0.290137 B\n0.923356 0.713493 0.119545 B\n0.593947 0.803811 0.880455 B\n0.053811 0.673356 0.709863 B\n0.553498 0.141027 0.233371 H\n0.907656 0.320127 0.766629 H\n0.570127 0.303498 0.912471 H\n0.391027 0.657656 0.087529 H\n0.407656 0.641027 0.587529 H\n0.070127 0.157656 0.266629 H\n0.891027 0.803498 0.733371 H\n0.053498 0.820127 0.412471 H\n0.311657 0.941417 0.068826 H\n0.872591 0.242831 0.931174 H\n0.492831 0.061657 0.870240 H\n0.191417 0.622591 0.129760 H\n0.372591 0.441417 0.629760 H\n0.992831 0.122591 0.431174 H\n0.691417 0.561657 0.568826 H\n0.811657 0.742831 0.370240 H\n0.486859 0.926059 0.117777 H\n0.808282 0.369081 0.882223 H\n0.619081 0.236859 0.060800 H\n0.176059 0.558282 0.939200 H\n0.308282 0.426059 0.439200 H\n0.361649 0.920620 0.246675 H\n0.119081 0.058282 0.382223 H\n0.986859 0.869081 0.560800 H\n0.138183 0.654395 0.664402 H\n0.723781 0.888183 0.983789 H\n0.904395 0.739993 0.016211 H\n0.989993 0.473781 0.335598 H\n0.223781 0.239993 0.835598 H\n0.404395 0.388183 0.164402 H\n0.489993 0.154395 0.516211 H\n0.638183 0.973781 0.483789 H\n0.060149 0.675862 0.823934 H\n0.486215 0.810149 0.884287 H\n0.925862 0.601928 0.115713 H\n0.851928 0.236215 0.176066 H\n0.986215 0.101928 0.676066 H\n0.425862 0.310149 0.323934 H\n0.351928 0.175862 0.615713 H\n0.560149 0.736215 0.384287 H\n0.104685 0.816896 0.709785 H\n0.644900 0.854685 0.787789 H\n0.066896 0.857111 0.212211 H\n0.107111 0.394900 0.290215 H\n0.144900 0.357111 0.790215 H\n0.566896 0.354685 0.209785 H\n0.607111 0.316896 0.712211 H\n0.604685 0.894900 0.287789 H\n0.894654 0.550653 0.626883 H\n0.517771 0.644654 0.844000 H\n0.800653 0.673770 0.156000 H\n0.923770 0.267771 0.373117 H\n0.017771 0.173770 0.873117 H\n0.300653 0.144654 0.126883 H\n0.423770 0.050653 0.656000 H\n0.394654 0.767771 0.344000 H\n0.861649 0.614974 0.441029 H\n0.670620 0.611649 0.746675 H\n0.864974 0.923945 0.253325 H\n0.173945 0.420620 0.558971 H\n0.170620 0.423945 0.058971 H\n0.364974 0.111649 0.941029 H\n0.673945 0.114974 0.753325 H\n0.676059 0.736859 0.617777 H\n",
"nsites": 88,
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"elements": [
"Be",
"B",
"H"
],
"chemical_system": "B-Be-H",
"density": 0.6024926908335172,
"density_atomic": 0.1031359787606228,
"volume": 853.2424965321442,
"volume_molar": 5.839030018784528,
"formula_full": "Be8 B16 H64",
"formula_reduced": "Be(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -375.41416107,
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"updated_at": "2021-11-28T01:35:37.930000Z",
"spacegroup": 110
},
{
"id": "mp-1207157",
"created_at": "2022-09-04T14:45:16.007195Z",
"structure_string": "Ce2 In8 Ir1\n1.0\n4.757370 0.000000 0.000000\n0.000000 4.757370 0.000000\n0.000000 0.000000 12.440277\nCe In Ir\n2 8 1\ndirect\n0.000000 0.000000 0.303305 Ce\n0.000000 0.000000 0.696695 Ce\n0.000000 0.500000 0.120623 In\n0.000000 0.500000 0.879377 In\n0.500000 0.000000 0.120623 In\n0.500000 0.000000 0.879377 In\n0.500000 0.500000 0.307174 In\n0.500000 0.500000 0.692826 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 11,
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"elements": [
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],
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"density": 8.203706834441812,
"density_atomic": 0.03906868335113195,
"volume": 281.55543152393676,
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"formula_full": "Ce2 In8 Ir1",
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"updated_at": "2021-11-28T01:36:59.217000Z",
"spacegroup": 123
},
{
"id": "mp-614997",
"created_at": "2022-09-04T14:41:53.002742Z",
"structure_string": "Sn4 S64 Cl16 O8\n1.0\n14.219970 0.000000 0.000000\n0.000000 8.906862 0.000000\n0.000000 8.249405 22.503595\nSn S Cl O\n4 64 16 8\ndirect\n0.631730 0.982825 0.702935 Sn\n0.131730 0.017175 0.797065 Sn\n0.368270 0.017175 0.297065 Sn\n0.868270 0.982825 0.202935 Sn\n0.296993 0.382957 0.045885 S\n0.548036 0.271647 0.483144 S\n0.969804 0.547452 0.771060 S\n0.300535 0.627192 0.630961 S\n0.452949 0.866615 0.819778 S\n0.530196 0.547452 0.271060 S\n0.470543 0.983821 0.888017 S\n0.417985 0.610446 0.870428 S\n0.353039 0.813013 0.560830 S\n0.199465 0.627192 0.130961 S\n0.853039 0.186987 0.939170 S\n0.970543 0.016179 0.611983 S\n0.414652 0.238083 0.452372 S\n0.890790 0.983611 0.402624 S\n0.082015 0.610446 0.370428 S\n0.540016 0.493947 0.875776 S\n0.703007 0.617043 0.954115 S\n0.630462 0.380194 0.290795 S\n0.699465 0.372808 0.369039 S\n0.029457 0.983821 0.388017 S\n0.102663 0.552455 0.540730 S\n0.602238 0.589462 0.695566 S\n0.354561 0.205421 0.020162 S\n0.109210 0.016389 0.597376 S\n0.914652 0.761917 0.047628 S\n0.130462 0.619806 0.209205 S\n0.451964 0.728353 0.516856 S\n0.951964 0.271647 0.983144 S\n0.085348 0.238083 0.952372 S\n0.131473 0.440733 0.891589 S\n0.047051 0.866615 0.319778 S\n0.645439 0.794579 0.979838 S\n0.631473 0.559267 0.608411 S\n0.585348 0.761917 0.547628 S\n0.854561 0.794579 0.479838 S\n0.868527 0.559267 0.108411 S\n0.397762 0.410538 0.304434 S\n0.459984 0.506053 0.124224 S\n0.146961 0.813013 0.060830 S\n0.040016 0.506053 0.624224 S\n0.397337 0.552455 0.040730 S\n0.646961 0.186987 0.439170 S\n0.582015 0.389554 0.129572 S\n0.897337 0.447545 0.459270 S\n0.102238 0.410538 0.804434 S\n0.952949 0.133385 0.680222 S\n0.897762 0.589462 0.195566 S\n0.800535 0.372808 0.869039 S\n0.602663 0.447545 0.959270 S\n0.609210 0.983611 0.902624 S\n0.390790 0.016389 0.097376 S\n0.369538 0.619806 0.709205 S\n0.203007 0.382957 0.545885 S\n0.869538 0.380194 0.790795 S\n0.917985 0.389554 0.629572 S\n0.959984 0.493947 0.375776 S\n0.048036 0.728353 0.016856 S\n0.529457 0.016179 0.111983 S\n0.145439 0.205421 0.520162 S\n0.547051 0.133385 0.180222 S\n0.796993 0.617043 0.454115 S\n0.368527 0.440733 0.391589 S\n0.469804 0.452548 0.728940 S\n0.030196 0.452548 0.228940 S\n0.747093 0.798320 0.757875 Cl\n0.247093 0.201680 0.742125 Cl\n0.279670 0.924760 0.387611 Cl\n0.170964 0.802252 0.761199 Cl\n0.829036 0.197748 0.238801 Cl\n0.670964 0.197748 0.738801 Cl\n0.252907 0.201680 0.242125 Cl\n0.981239 0.919222 0.833696 Cl\n0.720330 0.075240 0.612389 Cl\n0.018761 0.080778 0.166304 Cl\n0.481239 0.080778 0.666304 Cl\n0.518761 0.919222 0.333696 Cl\n0.779670 0.075240 0.112389 Cl\n0.220330 0.924760 0.887611 Cl\n0.329036 0.802252 0.261199 Cl\n0.752907 0.798320 0.257875 Cl\n0.071726 0.237746 0.821107 O\n0.571726 0.762254 0.678893 O\n0.448815 0.143434 0.202650 O\n0.928274 0.762254 0.178893 O\n0.948815 0.856566 0.297350 O\n0.428274 0.237746 0.321107 O\n0.551185 0.856566 0.797350 O\n0.051185 0.143434 0.702650 O\n",
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"volume": 2850.199810609161,
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"formula_full": "Sn4 S64 Cl16 O8",
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{
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"created_at": "2022-09-04T14:39:23.397043Z",
"structure_string": "K6 Mo4 Br18\n1.0\n3.809183 -6.597699 0.000000\n3.809183 6.597699 0.000000\n0.000000 0.000000 18.559693\nK Mo Br\n6 4 18\ndirect\n0.333333 0.666667 0.945600 K\n0.666667 0.333333 0.445600 K\n0.000000 0.000000 0.250000 K\n0.666667 0.333333 0.054400 K\n0.333333 0.666667 0.554400 K\n0.000000 0.000000 0.750000 K\n0.333333 0.666667 0.173392 Mo\n0.333333 0.666667 0.326608 Mo\n0.666667 0.333333 0.673392 Mo\n0.666667 0.333333 0.826608 Mo\n0.230043 0.878568 0.093374 Br\n0.004473 0.554725 0.250000 Br\n0.449748 0.004473 0.750000 Br\n0.878568 0.648526 0.593374 Br\n0.230043 0.878568 0.406626 Br\n0.769957 0.121432 0.906626 Br\n0.351474 0.230043 0.906626 Br\n0.995527 0.445275 0.750000 Br\n0.550252 0.995527 0.250000 Br\n0.554725 0.550252 0.750000 Br\n0.769957 0.121432 0.593374 Br\n0.648526 0.769957 0.093374 Br\n0.445275 0.449748 0.250000 Br\n0.878568 0.648526 0.906626 Br\n0.648526 0.769957 0.406626 Br\n0.121432 0.351474 0.093374 Br\n0.351474 0.230043 0.593374 Br\n0.121432 0.351474 0.406626 Br\n",
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},
{
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},
{
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