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{
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"results": [
{
"id": "mp-1193331",
"created_at": "2022-09-04T14:44:55.047186Z",
"structure_string": "Cs4 Ho4 Si4 S16\n1.0\n6.372661 0.000000 0.000000\n0.000000 6.724883 0.000000\n0.000000 0.000000 17.811033\nCs Ho Si S\n4 4 4 16\ndirect\n0.503269 0.491877 0.968247 Cs\n0.996731 0.508123 0.468247 Cs\n0.003269 0.008123 0.031753 Cs\n0.496731 0.991877 0.531753 Cs\n0.291877 0.480596 0.228212 Ho\n0.208123 0.519404 0.728212 Ho\n0.791877 0.019404 0.771788 Ho\n0.708123 0.980596 0.271788 Ho\n0.789970 0.517771 0.167492 Si\n0.710030 0.482229 0.667492 Si\n0.289970 0.982229 0.832508 Si\n0.210030 0.017771 0.332508 Si\n0.055476 0.512823 0.096165 S\n0.444524 0.487177 0.596165 S\n0.555476 0.987177 0.903835 S\n0.944524 0.012823 0.403835 S\n0.607493 0.426663 0.779660 S\n0.892507 0.573337 0.279660 S\n0.107493 0.073337 0.220340 S\n0.392507 0.926663 0.720340 S\n0.567425 0.750572 0.147197 S\n0.932575 0.249428 0.647197 S\n0.067425 0.749428 0.852803 S\n0.432575 0.250572 0.352803 S\n0.602210 0.253902 0.156041 S\n0.897790 0.746098 0.656041 S\n0.102210 0.246098 0.843959 S\n0.397790 0.753902 0.343959 S\n",
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"volume": 763.2989369252491,
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"formula_full": "Cs4 Ho4 Si4 S16",
"formula_reduced": "CsHoSiS4",
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"updated_at": "2021-11-28T01:36:41.655000Z",
"spacegroup": 19
},
{
"id": "mp-1210487",
"created_at": "2022-09-04T14:44:55.063536Z",
"structure_string": "Nd2 Br6 O12\n1.0\n0.000000 6.461830 0.000000\n4.181239 0.000000 -4.187229\n-6.049374 0.000000 -9.512064\nNd Br O\n2 6 12\ndirect\n0.322258 0.250000 0.750000 Nd\n0.677742 0.750000 0.250000 Nd\n0.203980 0.742148 0.452217 Br\n0.796020 0.257852 0.547783 Br\n0.203980 0.757852 0.047783 Br\n0.796020 0.242148 0.952217 Br\n0.912361 0.750000 0.750000 Br\n0.087639 0.250000 0.250000 Br\n0.069597 0.990914 0.694342 O\n0.930404 0.009086 0.305658 O\n0.069597 0.509086 0.805658 O\n0.930404 0.490914 0.194342 O\n0.589185 0.380081 0.862501 O\n0.410815 0.619919 0.137499 O\n0.589185 0.119919 0.637499 O\n0.410815 0.880081 0.362501 O\n0.292203 0.982319 0.933052 O\n0.707797 0.017681 0.066948 O\n0.292203 0.517681 0.566948 O\n0.707797 0.482319 0.433052 O\n",
"nsites": 20,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Nd-O",
"density": 3.7889895653744436,
"density_atomic": 0.04754205540560333,
"volume": 420.6801710479432,
"volume_molar": 12.666976024957956,
"formula_full": "Nd2 Br6 O12",
"formula_reduced": "Nd(BrO2)3",
"formula_anonymous": "AB3C6",
"energy": -99.44644526000002,
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"updated_at": "2021-11-28T01:36:41.225000Z",
"spacegroup": 13
},
{
"id": "mp-1212538",
"created_at": "2022-09-04T14:44:55.084715Z",
"structure_string": "Na32 Sn16\n1.0\n-6.330664 6.330664 9.414430\n6.330664 -6.330664 9.414430\n6.330664 6.330664 -9.414430\nNa Sn\n32 16\ndirect\n0.269066 0.444491 0.202360 Na\n0.242131 0.066706 0.797640 Na\n0.194491 0.492131 0.675425 Na\n0.007869 0.305509 0.324575 Na\n0.480934 0.805509 0.297640 Na\n0.816706 0.519066 0.324575 Na\n0.980934 0.683294 0.675425 Na\n0.507869 0.183294 0.702360 Na\n0.433294 0.257869 0.202360 Na\n0.555509 0.757869 0.824575 Na\n0.055509 0.230934 0.797640 Na\n0.933294 0.730934 0.175425 Na\n0.742131 0.944491 0.175425 Na\n0.769066 0.566706 0.824575 Na\n0.694491 0.019066 0.702360 Na\n0.316706 0.992131 0.297640 Na\n0.564042 0.274318 0.504546 Na\n0.769771 0.059496 0.495454 Na\n0.024318 0.019771 0.210276 Na\n0.480229 0.475682 0.789724 Na\n0.185958 0.975682 0.995454 Na\n0.809496 0.814042 0.789724 Na\n0.685958 0.690504 0.210276 Na\n0.980229 0.190504 0.004546 Na\n0.440504 0.730229 0.504546 Na\n0.725682 0.230229 0.289724 Na\n0.225682 0.935958 0.495454 Na\n0.940504 0.435958 0.710276 Na\n0.269771 0.774318 0.710276 Na\n0.064042 0.559496 0.289724 Na\n0.524318 0.314042 0.004546 Na\n0.309496 0.519771 0.995454 Na\n0.314006 0.509376 0.506153 Sn\n0.003223 0.807852 0.493847 Sn\n0.259376 0.253223 0.695370 Sn\n0.246777 0.240624 0.304630 Sn\n0.435994 0.740624 0.993847 Sn\n0.557852 0.564006 0.304630 Sn\n0.935994 0.942148 0.695370 Sn\n0.746777 0.442148 0.006153 Sn\n0.692148 0.496777 0.506153 Sn\n0.490624 0.996777 0.804630 Sn\n0.990624 0.185994 0.493847 Sn\n0.192148 0.685994 0.195370 Sn\n0.503223 0.009376 0.195370 Sn\n0.814006 0.307852 0.804630 Sn\n0.759376 0.064006 0.006153 Sn\n0.057852 0.753223 0.993847 Sn\n",
"nsites": 48,
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"volume": 1509.2199933433105,
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"formula_full": "Na32 Sn16",
"formula_reduced": "Na2Sn",
"formula_anonymous": "AB2",
"energy": -109.95352704,
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"updated_at": "2021-11-28T01:36:43.394000Z",
"spacegroup": 142
},
{
"id": "mp-753663",
"created_at": "2022-09-04T14:44:55.098916Z",
"structure_string": "Ba2 Y2 Br10\n1.0\n4.632691 6.563676 0.000000\n-4.632691 6.563676 0.000000\n0.000000 4.748760 9.986766\nBa Y Br\n2 2 10\ndirect\n0.556139 0.443861 0.250000 Ba\n0.443861 0.556139 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.789764 0.747080 0.121104 Br\n0.287959 0.685710 0.470705 Br\n0.747080 0.789764 0.621104 Br\n0.922275 0.077725 0.250000 Br\n0.314290 0.712041 0.029295 Br\n0.685710 0.287959 0.970705 Br\n0.077725 0.922275 0.750000 Br\n0.252920 0.210236 0.378896 Br\n0.712041 0.314290 0.529295 Br\n0.210236 0.252920 0.878896 Br\n",
"nsites": 14,
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"elements": [
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"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 3.4217367241143832,
"density_atomic": 0.023051155328144984,
"volume": 607.3448293893664,
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"formula_full": "Ba2 Y2 Br10",
"formula_reduced": "BaYBr5",
"formula_anonymous": "ABC5",
"energy": -66.3559707,
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"updated_at": "2021-11-28T01:36:44.122000Z",
"spacegroup": 15
},
{
"id": "mp-1195137",
"created_at": "2022-09-04T14:44:55.139445Z",
"structure_string": "K2 La10 V4 O26\n1.0\n0.000000 -5.970964 0.000000\n9.013970 -2.985482 -4.750819\n8.990331 -2.985482 7.939424\nK La V O\n2 10 4 26\ndirect\n0.248859 0.500000 0.500000 K\n0.751141 0.500000 0.500000 K\n0.236259 0.768545 0.758937 La\n0.763741 0.231455 0.241063 La\n0.192135 0.529556 0.086175 La\n0.807865 0.470444 0.913825 La\n0.664029 0.056305 0.615636 La\n0.335971 0.943695 0.384364 La\n0.608542 0.841253 0.941662 La\n0.391458 0.158747 0.058338 La\n0.030786 0.103058 0.835369 La\n0.969214 0.896942 0.164631 La\n0.157608 0.242998 0.441787 V\n0.842392 0.757002 0.558213 V\n0.439448 0.359255 0.761850 V\n0.560552 0.640745 0.238150 V\n0.387472 0.956804 0.770664 O\n0.885059 0.956804 0.770664 O\n0.612528 0.043196 0.229336 O\n0.114941 0.043196 0.229336 O\n0.976623 0.144947 0.428054 O\n0.450376 0.144947 0.428054 O\n0.023377 0.855053 0.571946 O\n0.549624 0.855053 0.571946 O\n0.131318 0.405440 0.331925 O\n0.868682 0.594560 0.668075 O\n0.340254 0.698791 0.146552 O\n0.814403 0.698791 0.146552 O\n0.659746 0.301209 0.853448 O\n0.185597 0.301209 0.853448 O\n0.462589 0.649371 0.917515 O\n0.970524 0.649371 0.917515 O\n0.537411 0.350629 0.082485 O\n0.029476 0.350629 0.082485 O\n0.532374 0.282602 0.652651 O\n0.467626 0.717398 0.347349 O\n0.081413 0.255649 0.581526 O\n0.918587 0.744351 0.418474 O\n0.382611 0.538653 0.696125 O\n0.617389 0.461347 0.303875 O\n0.242758 0.000000 0.000000 O\n0.757242 0.000000 0.000000 O\n",
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"volume": 682.3448387408243,
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"formula_full": "K2 La10 V4 O26",
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"spacegroup": 12
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{
"id": "mp-14769",
"created_at": "2022-09-04T14:44:55.146127Z",
"structure_string": "Ba2 Zn3 As2 O2\n1.0\n-2.112225 2.112225 10.071460\n2.112225 -2.112225 10.071460\n2.112225 2.112225 -10.071460\nBa Zn As O\n2 3 2 2\ndirect\n0.589022 0.589022 0.000000 Ba\n0.410978 0.410978 0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.174943 0.174943 0.000000 As\n0.825057 0.825057 0.000000 As\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ba2 Zn3 As2 O2",
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{
"id": "mp-1189644",
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"structure_string": "Pr2 Lu6 S12\n1.0\n3.948026 0.000000 0.000000\n0.000000 11.003583 0.000000\n0.000000 3.659501 10.595181\nPr Lu S\n2 6 12\ndirect\n0.750000 0.550789 0.803977 Pr\n0.250000 0.449211 0.196023 Pr\n0.750000 0.179293 0.000004 Lu\n0.250000 0.820707 0.999996 Lu\n0.750000 0.943539 0.665921 Lu\n0.250000 0.056461 0.334079 Lu\n0.750000 0.660869 0.412873 Lu\n0.250000 0.339131 0.587127 Lu\n0.750000 0.977904 0.888328 S\n0.250000 0.022096 0.111672 S\n0.750000 0.302088 0.748578 S\n0.250000 0.697912 0.251422 S\n0.750000 0.892686 0.442401 S\n0.250000 0.107314 0.557599 S\n0.750000 0.419221 0.407627 S\n0.250000 0.580779 0.592373 S\n0.750000 0.230309 0.230190 S\n0.250000 0.769691 0.769810 S\n0.750000 0.621252 0.036108 S\n0.250000 0.378748 0.963892 S\n",
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{
"id": "mp-1179042",
"created_at": "2022-09-04T14:44:55.112828Z",
"structure_string": "Te4 S12 N8\n1.0\n7.768577 0.000000 0.000000\n0.000000 8.879457 0.000000\n0.000000 0.000000 8.976557\nTe S N\n4 12 8\ndirect\n0.737977 0.250000 0.216531 Te\n0.237977 0.250000 0.283469 Te\n0.262023 0.750000 0.783469 Te\n0.762023 0.750000 0.716531 Te\n0.991937 0.250000 0.768735 S\n0.491937 0.250000 0.731265 S\n0.008063 0.750000 0.231265 S\n0.508063 0.750000 0.268735 S\n0.503886 0.044949 0.299508 S\n0.003886 0.455051 0.200492 S\n0.496114 0.544949 0.700492 S\n0.996114 0.955051 0.799508 S\n0.496114 0.955051 0.700492 S\n0.996114 0.544949 0.799508 S\n0.503886 0.455051 0.299508 S\n0.003886 0.044949 0.200492 S\n0.566349 0.103682 0.810218 N\n0.066349 0.396318 0.689782 N\n0.433651 0.603682 0.189782 N\n0.933651 0.896318 0.310218 N\n0.433651 0.896318 0.189782 N\n0.933651 0.603682 0.310218 N\n0.566349 0.396318 0.810218 N\n0.066349 0.103682 0.689782 N\n",
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],
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"formula_full": "Te4 S12 N8",
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{
"id": "mp-1875",
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"structure_string": "Te4 F24\n1.0\n5.281106 0.000000 0.000000\n0.000000 9.064058 0.000000\n0.000000 0.000000 10.110220\nTe F\n4 24\ndirect\n0.597158 0.750000 0.627695 Te\n0.097158 0.250000 0.872305 Te\n0.402842 0.250000 0.372305 Te\n0.902842 0.750000 0.127695 Te\n0.554785 0.395345 0.268749 F\n0.054785 0.604655 0.231251 F\n0.445215 0.895345 0.731251 F\n0.945215 0.104655 0.768749 F\n0.182499 0.750000 0.015046 F\n0.682499 0.250000 0.484954 F\n0.817501 0.250000 0.984954 F\n0.317501 0.750000 0.515046 F\n0.622576 0.750000 0.240082 F\n0.122576 0.250000 0.259918 F\n0.377424 0.250000 0.759918 F\n0.877424 0.750000 0.740082 F\n0.750008 0.895481 0.024505 F\n0.250008 0.104519 0.475495 F\n0.249992 0.395481 0.975495 F\n0.749992 0.604519 0.524505 F\n0.249992 0.104519 0.975495 F\n0.749992 0.895481 0.524505 F\n0.750008 0.604519 0.024505 F\n0.250008 0.395481 0.475495 F\n0.054785 0.895345 0.231251 F\n0.554785 0.104655 0.268749 F\n0.945215 0.395345 0.768749 F\n0.445215 0.604655 0.731251 F\n",
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