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{
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"results": [
{
"id": "mp-1190530",
"created_at": "2022-09-04T14:40:55.266985Z",
"structure_string": "Ba3 Ge16 Ir4\n1.0\n-3.298504 3.298504 11.352434\n3.298504 -3.298504 11.352434\n3.298504 3.298504 -11.352434\nBa Ge Ir\n3 16 4\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.115446 0.115446 0.491152 Ge\n0.624294 0.624294 0.508848 Ge\n0.115446 0.624294 0.000000 Ge\n0.624294 0.115446 0.000000 Ge\n0.884554 0.884554 0.508848 Ge\n0.375706 0.375706 0.491152 Ge\n0.884554 0.375706 0.000000 Ge\n0.375706 0.884554 0.000000 Ge\n0.223919 0.500000 0.723919 Ge\n0.776081 0.500000 0.276081 Ge\n0.500000 0.776081 0.276081 Ge\n0.500000 0.223919 0.723919 Ge\n0.805574 0.805574 0.000000 Ge\n0.194426 0.194426 0.000000 Ge\n0.692418 0.692418 0.000000 Ge\n0.307582 0.307582 0.000000 Ge\n0.910626 0.410626 0.500000 Ir\n0.410626 0.910626 0.500000 Ir\n0.089374 0.589374 0.500000 Ir\n0.589374 0.089374 0.500000 Ir\n",
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"formula_full": "Ba3 Ge16 Ir4",
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"updated_at": "2021-11-28T01:34:59.200000Z",
"spacegroup": 139
},
{
"id": "mp-1190166",
"created_at": "2022-09-04T14:41:49.512894Z",
"structure_string": "Ba4 Mg2 Ge8 Ir8\n1.0\n3.596358 -5.600631 0.000000\n3.596358 5.600631 0.000000\n0.000000 0.000000 11.726931\nBa Mg Ge Ir\n4 2 8 8\ndirect\n0.204796 0.795204 0.500000 Ba\n0.204796 0.795204 0.000000 Ba\n0.795204 0.204796 0.500000 Ba\n0.795204 0.204796 0.000000 Ba\n0.018953 0.018953 0.250000 Mg\n0.981047 0.981047 0.750000 Mg\n0.521570 0.892642 0.250000 Ge\n0.107358 0.478430 0.750000 Ge\n0.478430 0.107358 0.750000 Ge\n0.892642 0.521570 0.250000 Ge\n0.333410 0.333410 0.422781 Ge\n0.666590 0.666590 0.577219 Ge\n0.333410 0.333410 0.077219 Ge\n0.666590 0.666590 0.922781 Ge\n0.496885 0.242145 0.250000 Ir\n0.757855 0.503115 0.750000 Ir\n0.503115 0.757855 0.750000 Ir\n0.242145 0.496885 0.250000 Ir\n0.678215 0.678215 0.370143 Ir\n0.321785 0.321785 0.629857 Ir\n0.678215 0.678215 0.129857 Ir\n0.321785 0.321785 0.870143 Ir\n",
"nsites": 22,
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"elements": [
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],
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"volume": 472.40473560728964,
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"formula_full": "Ba4 Mg2 Ge8 Ir8",
"formula_reduced": "Ba2Mg(GeIr)4",
"formula_anonymous": "AB2C4D4",
"energy": -131.85836178,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:25.639000Z",
"spacegroup": 63
},
{
"id": "mp-557584",
"created_at": "2022-09-04T14:42:52.942329Z",
"structure_string": "K8 Ba2 Ge6 O18\n1.0\n6.259783 4.253042 0.000000\n-6.259783 4.253042 0.000000\n0.000000 0.099059 11.565207\nK Ba Ge O\n8 2 6 18\ndirect\n0.293277 0.157835 0.749071 K\n0.050104 0.949896 0.000000 K\n0.842165 0.706723 0.250929 K\n0.566802 0.433198 0.000000 K\n0.586859 0.413141 0.500000 K\n0.310426 0.583202 0.254296 K\n0.998448 0.001552 0.500000 K\n0.416798 0.689574 0.745704 K\n0.817249 0.197610 0.229653 Ba\n0.802390 0.182751 0.770347 Ba\n0.889774 0.667310 0.741903 Ge\n0.332690 0.110226 0.258097 Ge\n0.486404 0.907656 0.475640 Ge\n0.100485 0.507513 0.969111 Ge\n0.092344 0.513596 0.524360 Ge\n0.492487 0.899515 0.030889 Ge\n0.346060 0.653940 0.500000 O\n0.102003 0.097417 0.239169 O\n0.902583 0.897997 0.760831 O\n0.991589 0.668514 0.598140 O\n0.349067 0.650933 0.000000 O\n0.489769 0.051062 0.917690 O\n0.368019 0.940154 0.158636 O\n0.331486 0.008411 0.401860 O\n0.059846 0.631981 0.841364 O\n0.707291 0.893457 0.078163 O\n0.517654 0.333368 0.249059 O\n0.095956 0.329820 0.614357 O\n0.670180 0.904044 0.385643 O\n0.538393 0.025414 0.607816 O\n0.948938 0.510231 0.082310 O\n0.106543 0.292709 0.921837 O\n0.974586 0.461607 0.392184 O\n0.666632 0.482346 0.750941 O\n",
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"elements": [
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],
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"density": 3.53588990646304,
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"volume": 615.8037878003472,
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"formula_full": "K8 Ba2 Ge6 O18",
"formula_reduced": "K4Ba(GeO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -207.24843964,
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"total_magnetization": 4.99e-05,
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"updated_at": "2021-11-28T01:35:53.064000Z",
"spacegroup": 5
},
{
"id": "mp-662803",
"created_at": "2022-09-04T14:40:26.507370Z",
"structure_string": "K12 Ba6 Ge48 O108\n1.0\n5.953982 -10.312600 0.000000\n5.953982 10.312600 0.000000\n0.000000 0.000000 19.586866\nK Ba Ge O\n12 6 48 108\ndirect\n0.662679 0.998298 0.539349 K\n0.001702 0.664382 0.539349 K\n0.998298 0.335618 0.460651 K\n0.664382 0.662679 0.460651 K\n0.335618 0.998298 0.039349 K\n0.001702 0.337321 0.039349 K\n0.337321 0.335618 0.960651 K\n0.662679 0.664382 0.039349 K\n0.664382 0.001702 0.960651 K\n0.335618 0.337321 0.539349 K\n0.337321 0.001702 0.460651 K\n0.998298 0.662679 0.960651 K\n0.335134 0.000000 0.250000 Ba\n0.664866 0.000000 0.750000 Ba\n0.664866 0.664866 0.250000 Ba\n0.335134 0.335134 0.750000 Ba\n0.000000 0.335134 0.250000 Ba\n0.000000 0.664866 0.750000 Ba\n0.144817 0.661552 0.149241 Ge\n0.338448 0.855183 0.649241 Ge\n0.661552 0.516735 0.850759 Ge\n0.154849 0.666419 0.391264 Ge\n0.177807 0.003605 0.872675 Ge\n0.003605 0.825798 0.127325 Ge\n0.174202 0.177807 0.127325 Ge\n0.003605 0.177807 0.627325 Ge\n0.177807 0.174202 0.372675 Ge\n0.333333 0.666667 0.022231 Ge\n0.845151 0.333581 0.608736 Ge\n0.333581 0.488430 0.391264 Ge\n0.666419 0.511570 0.608736 Ge\n0.666419 0.154849 0.108736 Ge\n0.488430 0.333581 0.108736 Ge\n0.996395 0.822193 0.372675 Ge\n0.666667 0.333333 0.727945 Ge\n0.822193 0.825798 0.627325 Ge\n0.174202 0.996395 0.627325 Ge\n0.338448 0.483265 0.149241 Ge\n0.333333 0.666667 0.522231 Ge\n0.333581 0.845151 0.891264 Ge\n0.483265 0.144817 0.850759 Ge\n0.516735 0.855183 0.149241 Ge\n0.000000 0.000000 0.250000 Ge\n0.483265 0.338448 0.350759 Ge\n0.144817 0.483265 0.649241 Ge\n0.333333 0.666667 0.272055 Ge\n0.825798 0.822193 0.872675 Ge\n0.822193 0.996395 0.127325 Ge\n0.154849 0.488430 0.891264 Ge\n0.666667 0.333333 0.477769 Ge\n0.488430 0.154849 0.608736 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.855183 0.338448 0.850759 Ge\n0.666667 0.333333 0.227945 Ge\n0.845151 0.511570 0.108736 Ge\n0.333333 0.666667 0.772055 Ge\n0.666667 0.333333 0.977769 Ge\n0.511570 0.845151 0.391264 Ge\n0.000000 0.000000 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"elements": [
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],
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"density": 4.492751971183854,
"density_atomic": 0.07234001761776072,
"volume": 2405.3076807280177,
"volume_molar": 8.324770933593829,
"formula_full": "K12 Ba6 Ge48 O108",
"formula_reduced": "K2Ba(Ge4O9)2",
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"energy": -1174.70510859,
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"total_magnetization": 3.69e-05,
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"updated_at": "2021-11-28T01:34:57.876000Z",
"spacegroup": 165
},
{
"id": "mp-683936",
"created_at": "2022-09-04T14:46:31.611787Z",
"structure_string": "Ba16 La4 Ge12 Sb4 Se52\n1.0\n12.692688 0.000000 0.000000\n0.000000 13.207479 0.000000\n0.000000 3.910047 16.145051\nBa La Ge Sb Se\n16 4 12 4 52\ndirect\n0.315844 0.155561 0.635835 Ba\n0.676846 0.454794 0.947718 Ba\n0.823154 0.954794 0.947718 Ba\n0.330505 0.228954 0.256730 Ba\n0.176846 0.045206 0.052282 Ba\n0.815844 0.344439 0.364165 Ba\n0.169495 0.728954 0.256730 Ba\n0.827042 0.647135 0.152044 Ba\n0.672958 0.147135 0.152044 Ba\n0.327042 0.852865 0.847956 Ba\n0.323154 0.545206 0.052282 Ba\n0.184156 0.655561 0.635835 Ba\n0.684156 0.844439 0.364165 Ba\n0.669495 0.771046 0.743270 Ba\n0.830505 0.271046 0.743270 Ba\n0.172958 0.352865 0.847956 Ba\n0.522005 0.452847 0.643372 La\n0.977995 0.952847 0.643372 La\n0.477995 0.547153 0.356628 La\n0.022005 0.047153 0.356628 La\n0.382879 0.923512 0.329945 Ge\n0.232741 0.938599 0.515012 Ge\n0.590286 0.421888 0.181059 Ge\n0.882879 0.576488 0.670055 Ge\n0.732741 0.561401 0.484988 Ge\n0.090286 0.078112 0.818941 Ge\n0.409714 0.578112 0.818941 Ge\n0.909714 0.921888 0.181059 Ge\n0.267259 0.438599 0.515012 Ge\n0.767259 0.061401 0.484988 Ge\n0.617121 0.076488 0.670055 Ge\n0.117121 0.423512 0.329945 Ge\n0.982086 0.635523 0.919229 Sb\n0.517914 0.135523 0.919229 Sb\n0.482086 0.864477 0.080771 Sb\n0.017914 0.364477 0.080771 Sb\n0.513811 0.049682 0.319543 Se\n0.491004 0.341447 0.090618 Se\n0.943729 0.836046 0.319944 Se\n0.054851 0.560468 0.083639 Se\n0.619776 0.154484 0.521147 Se\n0.056271 0.163954 0.680056 Se\n0.217844 0.984406 0.261894 Se\n0.784538 0.092604 0.336723 Se\n0.043251 0.899217 0.837643 Se\n0.554851 0.939532 0.916361 Se\n0.880224 0.654484 0.521147 Se\n0.443729 0.663954 0.680056 Se\n0.790212 0.692376 0.946481 Se\n0.715462 0.592604 0.336723 Se\n0.941947 0.715699 0.730746 Se\n0.290212 0.807624 0.053519 Se\n0.441947 0.784301 0.269254 Se\n0.282156 0.484406 0.261894 Se\n0.508996 0.658553 0.909382 Se\n0.986189 0.549682 0.319543 Se\n0.709788 0.192376 0.946481 Se\n0.013811 0.450318 0.680457 Se\n0.380224 0.845516 0.478853 Se\n0.227201 0.602640 0.850804 Se\n0.717844 0.515594 0.738106 Se\n0.209788 0.307624 0.053519 Se\n0.215462 0.907396 0.663277 Se\n0.431219 0.357449 0.496763 Se\n0.991004 0.158553 0.909382 Se\n0.068781 0.857449 0.496763 Se\n0.272799 0.102640 0.850804 Se\n0.556271 0.336046 0.319944 Se\n0.543251 0.600783 0.162357 Se\n0.445149 0.060468 0.083639 Se\n0.221695 0.116187 0.451571 Se\n0.782156 0.015594 0.738106 Se\n0.278305 0.616187 0.451571 Se\n0.956749 0.100783 0.162357 Se\n0.568781 0.642551 0.503237 Se\n0.284538 0.407396 0.663277 Se\n0.008996 0.841447 0.090618 Se\n0.721695 0.383813 0.548429 Se\n0.931219 0.142551 0.503237 Se\n0.945149 0.439532 0.916361 Se\n0.058053 0.284301 0.269254 Se\n0.486189 0.950318 0.680457 Se\n0.456749 0.399217 0.837643 Se\n0.778305 0.883813 0.548429 Se\n0.772799 0.397360 0.149196 Se\n0.558053 0.215699 0.730746 Se\n0.727201 0.897360 0.149196 Se\n0.119776 0.345516 0.478853 Se\n",
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"elements": [
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"density": 5.041682958088773,
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"formula_full": "Ba16 La4 Ge12 Sb4 Se52",
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"energy": -431.32316622,
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