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{
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{
"id": "mp-771750",
"created_at": "2022-09-04T14:41:11.325594Z",
"structure_string": "Sr4 I8 O24\n1.0\n11.831068 0.000000 0.000000\n0.000000 7.531156 0.000000\n0.000000 5.433092 7.318059\nSr I O\n4 8 24\ndirect\n0.901369 0.234285 0.992839 Sr\n0.401369 0.765715 0.507161 Sr\n0.598631 0.234285 0.492839 Sr\n0.098631 0.765715 0.007161 Sr\n0.213940 0.317189 0.942027 I\n0.713940 0.682811 0.557973 I\n0.074698 0.763934 0.463105 I\n0.574698 0.236066 0.036895 I\n0.425302 0.763934 0.963105 I\n0.925302 0.236066 0.536895 I\n0.286060 0.317189 0.442027 I\n0.786060 0.682811 0.057973 I\n0.107871 0.120262 0.975101 O\n0.907953 0.373909 0.648745 O\n0.610171 0.480043 0.595574 O\n0.253760 0.448234 0.703961 O\n0.753760 0.551766 0.796039 O\n0.700659 0.060249 0.121354 O\n0.462219 0.032929 0.165772 O\n0.110171 0.519957 0.904426 O\n0.962219 0.967071 0.334228 O\n0.200659 0.939751 0.378646 O\n0.407953 0.626091 0.851255 O\n0.607871 0.879738 0.524899 O\n0.392129 0.120262 0.475101 O\n0.592047 0.373909 0.148745 O\n0.799341 0.060249 0.621354 O\n0.037781 0.032929 0.665772 O\n0.889829 0.480043 0.095574 O\n0.537781 0.967071 0.834228 O\n0.299341 0.939751 0.878646 O\n0.246240 0.448234 0.203961 O\n0.746240 0.551766 0.296039 O\n0.389829 0.519957 0.404426 O\n0.092047 0.626091 0.351255 O\n0.892129 0.879738 0.024899 O\n",
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"updated_at": "2021-11-28T01:35:16.872000Z",
"spacegroup": 14
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{
"id": "mp-768909",
"created_at": "2022-09-04T14:47:46.386759Z",
"structure_string": "Sr4 I8 O24\n1.0\n6.041897 0.000000 0.000000\n0.000000 6.210677 0.000000\n0.000000 0.000000 18.128989\nSr I O\n4 8 24\ndirect\n0.709513 0.171713 0.095972 Sr\n0.209513 0.328287 0.904028 Sr\n0.290487 0.671713 0.404028 Sr\n0.790487 0.828287 0.595972 Sr\n0.971042 0.135594 0.421072 I\n0.253187 0.211721 0.209790 I\n0.753187 0.288279 0.790210 I\n0.471042 0.364406 0.578928 I\n0.028958 0.635594 0.078928 I\n0.746813 0.711721 0.290210 I\n0.246813 0.788279 0.709790 I\n0.528958 0.864406 0.921072 I\n0.107250 0.015187 0.339376 O\n0.052874 0.026788 0.166427 O\n0.499203 0.037352 0.211284 O\n0.469250 0.091961 0.983450 O\n0.842411 0.131545 0.872100 O\n0.701811 0.194089 0.546878 O\n0.201811 0.305911 0.453122 O\n0.342411 0.368455 0.127900 O\n0.969250 0.408039 0.016550 O\n0.999203 0.462648 0.788716 O\n0.552874 0.473212 0.833573 O\n0.607250 0.484813 0.660624 O\n0.892750 0.515187 0.160624 O\n0.947126 0.526788 0.333573 O\n0.500797 0.537352 0.288716 O\n0.530750 0.591961 0.516550 O\n0.157589 0.631545 0.627900 O\n0.298189 0.694089 0.953122 O\n0.798189 0.805911 0.046878 O\n0.657589 0.868455 0.372100 O\n0.030750 0.908039 0.483450 O\n0.000797 0.962648 0.711284 O\n0.447126 0.973212 0.666427 O\n0.392750 0.984813 0.839376 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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],
"chemical_system": "I-O-Sr",
"density": 4.270976488848584,
"density_atomic": 0.05291961239979068,
"volume": 680.2770913745845,
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"formula_full": "Sr4 I8 O24",
"formula_reduced": "Sr(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -192.8325235,
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"updated_at": "2021-11-28T01:38:21.806000Z",
"spacegroup": 19
},
{
"id": "mp-318",
"created_at": "2022-09-04T14:43:16.793418Z",
"structure_string": "Sr2 Ir4\n1.0\n0.000000 3.879372 3.879372\n3.879372 0.000000 3.879372\n3.879372 3.879372 0.000000\nSr Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
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"elements": [
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"density": 13.426304696826278,
"density_atomic": 0.05138507255454594,
"volume": 116.76542820156418,
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"formula_full": "Sr2 Ir4",
"formula_reduced": "SrIr2",
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"energy": -40.39738803,
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"updated_at": "2021-11-28T01:36:06.508000Z",
"spacegroup": 227
},
{
"id": "mp-1246608",
"created_at": "2022-09-04T14:45:24.747182Z",
"structure_string": "Sr2 Ir2 N4\n1.0\n3.931292 0.000000 0.000000\n0.000000 3.931292 0.000000\n0.000000 0.000000 7.864835\nSr Ir N\n2 2 4\ndirect\n0.750000 0.750000 0.161735 Sr\n0.250000 0.250000 0.838265 Sr\n0.750000 0.750000 0.591011 Ir\n0.250000 0.250000 0.408989 Ir\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.750000 0.841226 N\n0.250000 0.250000 0.158774 N\n",
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"elements": [
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"Ir",
"N"
],
"chemical_system": "Ir-N-Sr",
"density": 8.411212292114119,
"density_atomic": 0.06581573959671091,
"volume": 121.55147156319114,
"volume_molar": 9.150000891733429,
"formula_full": "Sr2 Ir2 N4",
"formula_reduced": "SrIrN2",
"formula_anonymous": "ABC2",
"energy": -54.88261503,
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"updated_at": "2021-11-28T01:36:55.653000Z",
"spacegroup": 129
},
{
"id": "mp-1245854",
"created_at": "2022-09-04T14:40:16.442876Z",
"structure_string": "Sr4 Ir4 N8\n1.0\n6.090789 0.000000 0.355390\n0.000000 8.297509 0.000000\n-1.907178 0.000000 4.942297\nSr Ir N\n4 4 8\ndirect\n0.322044 0.900838 0.652872 Sr\n0.677956 0.400838 0.847128 Sr\n0.677956 0.099162 0.347128 Sr\n0.322044 0.599162 0.152872 Sr\n0.119897 0.356843 0.539885 Ir\n0.880103 0.856843 0.960115 Ir\n0.880103 0.643157 0.460115 Ir\n0.119897 0.143157 0.039885 Ir\n0.216868 0.902204 0.099302 N\n0.783132 0.402204 0.400698 N\n0.783132 0.097796 0.900698 N\n0.216868 0.597796 0.599302 N\n0.267115 0.318315 0.928889 N\n0.732885 0.818315 0.571111 N\n0.732885 0.681685 0.071111 N\n0.267115 0.181685 0.428889 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ir-N-Sr",
"density": 8.00623825503704,
"density_atomic": 0.06264691388621461,
"volume": 255.39965191359224,
"volume_molar": 9.6128290867416,
"formula_full": "Sr4 Ir4 N8",
"formula_reduced": "SrIrN2",
"formula_anonymous": "ABC2",
"energy": -112.78282523,
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"updated_at": "2021-11-28T01:34:49.667000Z",
"spacegroup": 14
},
{
"id": "mp-1193907",
"created_at": "2022-09-04T14:42:54.386921Z",
"structure_string": "Sr6 Ir6 O18\n1.0\n4.847203 2.827895 0.000000\n-4.847203 2.827895 0.000000\n0.000000 0.888007 14.350160\nSr Ir O\n6 6 18\ndirect\n0.009838 0.990162 0.250000 Sr\n0.990162 0.009838 0.750000 Sr\n0.654145 0.317870 0.102156 Sr\n0.682130 0.345855 0.397844 Sr\n0.345855 0.682130 0.897843 Sr\n0.317870 0.654145 0.602156 Sr\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.684402 0.357726 0.848068 Ir\n0.642274 0.315598 0.651932 Ir\n0.315598 0.642274 0.151932 Ir\n0.357726 0.684402 0.348068 Ir\n0.495055 0.504945 0.250000 O\n0.504945 0.495055 0.750000 O\n0.037116 0.508127 0.264595 O\n0.491873 0.962884 0.235405 O\n0.962884 0.491873 0.735405 O\n0.508127 0.037116 0.764595 O\n0.596814 0.790482 0.041918 O\n0.209518 0.403186 0.458082 O\n0.403186 0.209518 0.958082 O\n0.790482 0.596814 0.541918 O\n0.228841 0.931471 0.405432 O\n0.068529 0.771159 0.094568 O\n0.771159 0.068529 0.594568 O\n0.931471 0.228841 0.905432 O\n0.074059 0.263904 0.101805 O\n0.736096 0.925941 0.398195 O\n0.925941 0.736096 0.898195 O\n0.263904 0.074059 0.601805 O\n",
"nsites": 30,
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"density": 8.302611236795606,
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"volume": 393.4062247265204,
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"formula_full": "Sr6 Ir6 O18",
"formula_reduced": "SrIrO3",
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"updated_at": "2021-11-28T01:35:58.338000Z",
"spacegroup": 15
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{
"id": "mp-17097",
"created_at": "2022-09-04T14:46:34.086789Z",
"structure_string": "Sr6 Ir6 O18\n1.0\n2.845634 -4.760178 0.000000\n2.845634 4.760178 0.000000\n0.000000 0.000000 14.485674\nSr Ir O\n6 6 18\ndirect\n0.991741 0.008259 0.750000 Sr\n0.008259 0.991741 0.250000 Sr\n0.323432 0.676568 0.891907 Sr\n0.323432 0.676568 0.608093 Sr\n0.676568 0.323432 0.108093 Sr\n0.676568 0.323432 0.391907 Sr\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.339045 0.660955 0.151997 Ir\n0.339045 0.660955 0.348003 Ir\n0.660955 0.339045 0.848003 Ir\n0.660955 0.339045 0.651997 Ir\n0.200263 0.278893 0.401553 O\n0.721107 0.799737 0.098447 O\n0.799737 0.721107 0.598447 O\n0.278893 0.200263 0.901553 O\n0.201815 0.798185 0.042886 O\n0.201815 0.798185 0.457114 O\n0.798185 0.201815 0.957114 O\n0.798185 0.201815 0.542886 O\n0.721107 0.799737 0.401553 O\n0.200263 0.278893 0.098447 O\n0.278893 0.200263 0.598447 O\n0.799737 0.721107 0.901553 O\n0.512843 0.487157 0.750000 O\n0.487157 0.512843 0.250000 O\n0.518645 0.024358 0.750000 O\n0.975642 0.481355 0.750000 O\n0.481355 0.975642 0.250000 O\n0.024358 0.518645 0.250000 O\n",
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"formula_full": "Sr6 Ir6 O18",
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"updated_at": "2021-11-28T01:37:38.287000Z",
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},
{
"id": "mp-1016848",
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"structure_string": "Sr1 Ir1 O3\n1.0\n3.998048 0.000000 0.000000\n0.000000 3.998048 0.000000\n0.000000 0.000000 3.998048\nSr Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"formula_full": "Sr1 Ir1 O3",
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"updated_at": "2021-11-28T01:38:10.049000Z",
"spacegroup": 221
},
{
"id": "mp-1105160",
"created_at": "2022-09-04T14:39:43.473449Z",
"structure_string": "Sr4 Ir4 O12\n1.0\n0.000000 0.000000 5.641677\n5.688867 0.000000 0.000000\n0.000000 7.943546 0.000000\nSr Ir O\n4 4 12\ndirect\n0.989901 0.041654 0.250000 Sr\n0.510099 0.541654 0.250000 Sr\n0.010099 0.958346 0.750000 Sr\n0.489901 0.458346 0.750000 Sr\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.417272 0.984392 0.250000 O\n0.082728 0.484392 0.250000 O\n0.582728 0.015608 0.750000 O\n0.917272 0.515608 0.750000 O\n0.788291 0.787726 0.044530 O\n0.711709 0.287726 0.455470 O\n0.211709 0.212274 0.544530 O\n0.288291 0.712274 0.955470 O\n0.211709 0.212274 0.955470 O\n0.288291 0.712274 0.544530 O\n0.788291 0.787726 0.455470 O\n0.711709 0.287726 0.044530 O\n",
"nsites": 20,
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{
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"structure_string": "Sr1 La11 Mg3 Ga9 O34\n1.0\n2.790547 4.854360 0.000000\n-2.790547 4.854360 0.000000\n0.000000 0.028013 27.353430\nSr La Mg Ga O\n1 11 3 9 34\ndirect\n0.327202 0.327202 0.797459 Sr\n0.689223 0.689223 0.964944 La\n0.005500 0.005500 0.625228 La\n0.984779 0.984779 0.873070 La\n0.670204 0.670204 0.460492 La\n0.652693 0.652693 0.704698 La\n0.336840 0.336840 0.293284 La\n0.330358 0.330358 0.538394 La\n0.004479 0.004479 0.126277 La\n0.996340 0.996340 0.373408 La\n0.663051 0.663051 0.207307 La\n0.336249 0.336249 0.039949 La\n0.311565 0.311565 0.919272 Mg\n0.678272 0.678272 0.827556 Mg\n0.349202 0.349202 0.660814 Mg\n0.003807 0.003807 0.999820 Ga\n0.000913 0.000913 0.499964 Ga\n0.977807 0.977807 0.754175 Ga\n0.666407 0.666407 0.584589 Ga\n0.333348 0.333348 0.416203 Ga\n0.000006 0.000006 0.249898 Ga\n0.666447 0.666447 0.333515 Ga\n0.668143 0.668143 0.084653 Ga\n0.333434 0.333434 0.166924 Ga\n0.026886 0.543917 0.870033 O\n0.143890 0.637992 0.966888 O\n0.127575 0.127575 0.945759 O\n0.717847 0.200172 0.700659 O\n0.809597 0.292047 0.800402 O\n0.543917 0.026886 0.870033 O\n0.637992 0.143890 0.966888 O\n0.795725 0.795725 0.771689 O\n0.363300 0.869218 0.533426 O\n0.461686 0.966068 0.636028 O\n0.200172 0.717847 0.700659 O\n0.292047 0.809597 0.800402 O\n0.857327 0.857327 0.556062 O\n0.477270 0.477270 0.606774 O\n0.031670 0.531938 0.366953 O\n0.134660 0.637575 0.465737 O\n0.869218 0.363300 0.533426 O\n0.966068 0.461686 0.636028 O\n0.528212 0.528212 0.389081 O\n0.139800 0.139800 0.443960 O\n0.699211 0.198075 0.200237 O\n0.801583 0.302543 0.299356 O\n0.531938 0.031670 0.366953 O\n0.637575 0.134660 0.465737 O\n0.195011 0.195011 0.222434 O\n0.805793 0.805793 0.277837 O\n0.369493 0.869254 0.034911 O\n0.469643 0.968562 0.133443 O\n0.198075 0.699211 0.200237 O\n0.302543 0.801583 0.299356 O\n0.861122 0.861122 0.054537 O\n0.472791 0.472791 0.111286 O\n0.869254 0.369493 0.034911 O\n0.968562 0.469643 0.133443 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:36:02.599000Z",
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},
{
"id": "mp-677081",
"created_at": "2022-09-04T14:43:16.337467Z",
"structure_string": "Sr1 La11 Mg3 Ga9 O34\n1.0\n5.577586 0.000000 0.000000\n2.748470 4.861317 0.000000\n0.155950 0.115344 27.371112\nSr La Mg Ga O\n1 11 3 9 34\ndirect\n0.987803 0.506441 0.130587 Sr\n0.638485 0.178438 0.038303 La\n0.709142 0.143012 0.297888 La\n0.303995 0.846364 0.206936 La\n0.341253 0.828972 0.459419 La\n0.006351 0.496288 0.373196 La\n0.006092 0.496819 0.626455 La\n0.660514 0.169982 0.540776 La\n0.672785 0.163378 0.793628 La\n0.327080 0.836638 0.706939 La\n0.343673 0.830109 0.958475 La\n0.994310 0.503193 0.871796 La\n0.031496 0.484062 0.994311 Mg\n0.690220 0.153589 0.161138 Mg\n0.956937 0.521548 0.252653 Mg\n0.288063 0.856693 0.087520 Ga\n0.333386 0.833289 0.583232 Ga\n0.000170 0.499880 0.500156 Ga\n0.339759 0.831581 0.333008 Ga\n0.666469 0.166853 0.666826 Ga\n0.668831 0.165568 0.417778 Ga\n0.335603 0.832076 0.833262 Ga\n0.000094 0.499769 0.749568 Ga\n0.666480 0.167374 0.917912 Ga\n0.244679 0.114091 0.032257 O\n0.435337 0.030538 0.130102 O\n0.890346 0.805566 0.202359 O\n0.255185 0.625360 0.036011 O\n0.107352 0.706111 0.298216 O\n0.440310 0.546538 0.136382 O\n0.054025 0.974081 0.387333 O\n0.926979 0.038175 0.105066 O\n0.561554 0.456170 0.366572 O\n0.910725 0.277538 0.205361 O\n0.765449 0.379314 0.464463 O\n0.131806 0.201872 0.301131 O\n0.721968 0.638994 0.555327 O\n0.589432 0.703041 0.279560 O\n0.220439 0.127012 0.531866 O\n0.577428 0.948749 0.370477 O\n0.432106 0.046402 0.630395 O\n0.782199 0.871986 0.468243 O\n0.388366 0.305867 0.722003 O\n0.279475 0.360157 0.444854 O\n0.886921 0.794893 0.698612 O\n0.235735 0.620328 0.535765 O\n0.099889 0.712502 0.797102 O\n0.447420 0.537989 0.634239 O\n0.046560 0.976236 0.889135 O\n0.946057 0.027094 0.611337 O\n0.557162 0.463492 0.865067 O\n0.902161 0.286935 0.702395 O\n0.756000 0.381595 0.967797 O\n0.115284 0.202213 0.800600 O\n0.613776 0.693457 0.777429 O\n0.570036 0.950890 0.868881 O\n0.768175 0.869795 0.970988 O\n0.287738 0.354567 0.940182 O\n",
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"updated_at": "2021-11-28T01:36:07.920000Z",
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},
{
"id": "mp-1218238",
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"structure_string": "Sr1 La2 Al2 O7\n1.0\n-1.891742 1.891742 10.333904\n1.891742 -1.891742 10.333904\n1.891742 1.891742 -10.333904\nSr La Al O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.680464 0.680464 0.000000 La\n0.319536 0.319536 0.000000 La\n0.910112 0.910112 0.000000 Al\n0.089888 0.089888 0.000000 Al\n0.900337 0.400337 0.500000 O\n0.400337 0.900337 0.500000 O\n0.099663 0.599663 0.500000 O\n0.599663 0.099663 0.500000 O\n0.798496 0.798496 0.000000 O\n0.201504 0.201504 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Sr1 La2 Al2 O7",
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]
}