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"results": [
{
"id": "mp-27957",
"created_at": "2022-09-04T14:39:23.547443Z",
"structure_string": "Ba6 Ni2 O8\n1.0\n6.654287 0.008549 2.864467\n1.888768 6.380608 2.864467\n0.011430 0.008549 7.244624\nBa Ni O\n6 2 8\ndirect\n0.750000 0.335091 0.164910 Ba\n0.164910 0.750000 0.335090 Ba\n0.250001 0.664910 0.835090 Ba\n0.664910 0.835090 0.250000 Ba\n0.835090 0.250000 0.664910 Ba\n0.335091 0.164909 0.750000 Ba\n0.750000 0.749999 0.750000 Ni\n0.250001 0.250000 0.249999 Ni\n0.750000 0.982753 0.517246 O\n0.482753 0.250000 0.017248 O\n0.000000 0.000000 0.000000 O\n0.500000 0.499999 0.500000 O\n0.017247 0.482752 0.250000 O\n0.517248 0.749999 0.982752 O\n0.250000 0.017247 0.482752 O\n0.982752 0.517247 0.750000 O\n",
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{
"id": "mp-1246603",
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"structure_string": "Nb16 Te12 N8\n1.0\n5.799205 0.000000 0.000000\n0.000000 10.504253 0.000000\n0.000000 0.000000 12.526906\nNb Te N\n16 12 8\ndirect\n0.608790 0.250000 0.836506 Nb\n0.108790 0.250000 0.663494 Nb\n0.391210 0.750000 0.163494 Nb\n0.891210 0.750000 0.336506 Nb\n0.660406 0.250000 0.555664 Nb\n0.160406 0.250000 0.944336 Nb\n0.339594 0.750000 0.444336 Nb\n0.839594 0.750000 0.055664 Nb\n0.741444 0.460435 0.012175 Nb\n0.241444 0.039565 0.487825 Nb\n0.258556 0.960435 0.987825 Nb\n0.758556 0.539565 0.512175 Nb\n0.258556 0.539565 0.987825 Nb\n0.758556 0.960435 0.512175 Nb\n0.741444 0.039565 0.012175 Nb\n0.241444 0.460435 0.487825 Nb\n0.871808 0.250000 0.133144 Te\n0.371808 0.250000 0.366856 Te\n0.128192 0.750000 0.866856 Te\n0.628192 0.750000 0.633144 Te\n0.537898 0.553099 0.316364 Te\n0.037898 0.946901 0.183636 Te\n0.462102 0.053099 0.683636 Te\n0.962102 0.446901 0.816364 Te\n0.462102 0.446901 0.683636 Te\n0.962102 0.053099 0.816364 Te\n0.537898 0.946901 0.316364 Te\n0.037898 0.553099 0.183636 Te\n0.553993 0.619925 0.054893 N\n0.053993 0.880075 0.445107 N\n0.446007 0.119925 0.945107 N\n0.946007 0.380075 0.554893 N\n0.446007 0.380075 0.945107 N\n0.946007 0.119925 0.554893 N\n0.553993 0.880075 0.054893 N\n0.053993 0.619925 0.445107 N\n",
"nsites": 36,
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"elements": [
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"density_atomic": 0.04717642721519543,
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"formula_full": "Nb16 Te12 N8",
"formula_reduced": "Nb4Te3N2",
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"spacegroup": 62
},
{
"id": "mp-1821",
"created_at": "2022-09-04T14:39:23.559160Z",
"structure_string": "W2 Se4\n1.0\n1.663535 -2.881326 0.000000\n1.663535 2.881326 0.000000\n0.000000 0.000000 15.068951\nW Se\n2 4\ndirect\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n0.333333 0.666667 0.861569 Se\n0.666667 0.333333 0.361569 Se\n0.333333 0.666667 0.638431 Se\n0.666667 0.333333 0.138431 Se\n",
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"formula_full": "W2 Se4",
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},
{
"id": "mp-1186640",
"created_at": "2022-09-04T14:39:23.562458Z",
"structure_string": "Pm1 Sm3\n1.0\n5.144912 0.000000 0.000000\n0.000000 5.144912 0.000000\n0.000000 0.000000 5.144912\nPm Sm\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n",
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"density": 7.268081611474944,
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"formula_full": "Pm1 Sm3",
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},
{
"id": "mp-28985",
"created_at": "2022-09-04T14:39:23.563337Z",
"structure_string": "Sb4 Se4 Cl36\n1.0\n11.658734 0.000000 0.000000\n0.000000 9.734966 0.000000\n0.000000 3.173248 13.170322\nSb Se Cl\n4 4 36\ndirect\n0.250000 0.978750 0.378153 Sb\n0.750000 0.021250 0.621847 Sb\n0.250000 0.334459 0.828746 Sb\n0.750000 0.665541 0.171254 Sb\n0.750000 0.635283 0.678381 Se\n0.250000 0.364717 0.321619 Se\n0.250000 0.947239 0.880621 Se\n0.750000 0.052761 0.119379 Se\n0.607326 0.524481 0.625091 Cl\n0.107326 0.475519 0.374909 Cl\n0.750000 0.839012 0.005275 Cl\n0.250000 0.160988 0.994725 Cl\n0.894000 0.819987 0.223939 Cl\n0.394000 0.180013 0.776061 Cl\n0.106000 0.180013 0.776061 Cl\n0.606000 0.819987 0.223939 Cl\n0.750000 0.514628 0.336009 Cl\n0.250000 0.485372 0.663991 Cl\n0.898458 0.538639 0.111906 Cl\n0.398458 0.461361 0.888094 Cl\n0.101542 0.461361 0.888094 Cl\n0.601542 0.538639 0.111906 Cl\n0.392674 0.475519 0.374909 Cl\n0.892674 0.524481 0.625091 Cl\n0.750000 0.864554 0.501807 Cl\n0.250000 0.135446 0.498193 Cl\n0.605578 0.854857 0.717574 Cl\n0.105578 0.145143 0.282426 Cl\n0.394422 0.145143 0.282426 Cl\n0.894422 0.854857 0.717574 Cl\n0.750000 0.145502 0.752648 Cl\n0.250000 0.854498 0.247352 Cl\n0.602189 0.159278 0.528632 Cl\n0.102189 0.840722 0.471368 Cl\n0.397811 0.840722 0.471368 Cl\n0.897811 0.159278 0.528632 Cl\n0.250000 0.481115 0.161488 Cl\n0.750000 0.518885 0.838512 Cl\n0.750000 0.160129 0.244340 Cl\n0.250000 0.839871 0.755660 Cl\n0.892702 0.167052 0.030932 Cl\n0.392702 0.832948 0.969068 Cl\n0.107298 0.832948 0.969068 Cl\n0.607298 0.167052 0.030932 Cl\n",
"nsites": 44,
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"elements": [
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"chemical_system": "Cl-Sb-Se",
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"density_atomic": 0.02943543447834203,
"volume": 1494.7970288114575,
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"formula_full": "Sb4 Se4 Cl36",
"formula_reduced": "SbSeCl9",
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},
{
"id": "mp-1019967",
"created_at": "2022-09-04T14:39:23.566021Z",
"structure_string": "La4 Si12 N20\n1.0\n4.836324 0.000000 0.000000\n0.000000 7.903581 0.000000\n0.000000 0.000000 11.358846\nLa Si N\n4 12 20\ndirect\n0.994825 0.940136 0.670061 La\n0.494825 0.559864 0.329939 La\n0.005175 0.440136 0.829939 La\n0.505175 0.059864 0.170061 La\n0.486303 0.661946 0.660295 Si\n0.986303 0.838054 0.339705 Si\n0.513697 0.161946 0.839705 Si\n0.013697 0.338054 0.160295 Si\n0.483417 0.793215 0.916661 Si\n0.983417 0.706785 0.083339 Si\n0.516583 0.293215 0.583339 Si\n0.016583 0.206785 0.416661 Si\n0.976362 0.532879 0.540857 Si\n0.476362 0.967121 0.459143 Si\n0.023638 0.032879 0.959143 Si\n0.523638 0.467121 0.040857 Si\n0.455028 0.842055 0.579217 N\n0.955028 0.657945 0.420783 N\n0.544972 0.342055 0.920783 N\n0.044972 0.157945 0.079217 N\n0.336669 0.706521 0.794333 N\n0.836669 0.793479 0.205667 N\n0.663331 0.206521 0.705667 N\n0.163331 0.293479 0.294333 N\n0.315327 0.481670 0.593019 N\n0.815327 0.018330 0.406981 N\n0.684673 0.981670 0.906981 N\n0.184673 0.518330 0.093019 N\n0.202823 0.849700 0.009751 N\n0.702823 0.650300 0.990249 N\n0.797177 0.349700 0.490249 N\n0.297177 0.150300 0.509751 N\n0.828880 0.610153 0.667347 N\n0.328880 0.889847 0.332653 N\n0.171120 0.110153 0.832653 N\n0.671120 0.389847 0.167347 N\n",
"nsites": 36,
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"elements": [
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"chemical_system": "La-N-Si",
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"volume": 434.1836926727703,
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"formula_full": "La4 Si12 N20",
"formula_reduced": "LaSi3N5",
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"energy": -304.40862477,
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{
"id": "mp-1185401",
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"structure_string": "Li1 Gd1 O3\n1.0\n3.703512 0.000000 0.000000\n0.000000 3.703512 0.000000\n0.000000 0.000000 3.703512\nLi Gd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1034744",
"created_at": "2022-09-04T14:39:23.566659Z",
"structure_string": "Na1 Mg14 B1 O15\n1.0\n4.342826 0.000000 0.000000\n0.000000 8.493569 0.000000\n0.000000 0.000000 8.553510\nNa Mg B O\n1 14 1 15\ndirect\n0.000000 0.000000 0.996170 Na\n0.000000 0.500000 0.002066 Mg\n0.000000 0.000000 0.511711 Mg\n0.500000 0.753079 0.000331 Mg\n0.500000 0.246921 0.000331 Mg\n0.500000 0.733326 0.499363 Mg\n0.500000 0.266674 0.499363 Mg\n0.500000 0.000000 0.750179 Mg\n0.500000 0.500000 0.746467 Mg\n0.500000 0.000000 0.249919 Mg\n0.500000 0.500000 0.249170 Mg\n0.000000 0.730353 0.754573 Mg\n0.000000 0.269647 0.754573 Mg\n0.000000 0.756895 0.243928 Mg\n0.000000 0.243105 0.243928 Mg\n0.000000 0.500000 0.440532 B\n0.000000 0.500000 0.771238 O\n0.000000 0.000000 0.277992 O\n0.000000 0.500000 0.268000 O\n0.500000 0.747250 0.745809 O\n0.500000 0.252750 0.745809 O\n0.500000 0.751561 0.253319 O\n0.500000 0.248439 0.253319 O\n0.500000 0.000000 0.996194 O\n0.500000 0.500000 0.010301 O\n0.500000 0.000000 0.501384 O\n0.500000 0.500000 0.488165 O\n0.000000 0.737434 0.005971 O\n0.000000 0.262566 0.005971 O\n0.000000 0.668573 0.491964 O\n0.000000 0.331427 0.491964 O\n",
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{
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"structure_string": "Hf1 Ga1 Ni2\n1.0\n0.000000 3.036235 3.036235\n3.036235 0.000000 3.036235\n3.036235 3.036235 0.000000\nHf Ga Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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{
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"structure_string": "Ca16 Ti4 Mn12 O40\n1.0\n-0.108137 0.001642 5.592687\n11.042720 -0.060804 -0.220552\n-0.080668 15.632162 -0.002640\nCa Ti Mn O\n16 4 12 40\ndirect\n0.060008 0.979452 0.119643 Ca\n0.042810 0.982909 0.619750 Ca\n0.967339 0.541223 0.123883 Ca\n0.964807 0.549820 0.625860 Ca\n0.994720 0.515242 0.371575 Ca\n0.957243 0.523875 0.869355 Ca\n0.019401 0.959985 0.388348 Ca\n0.015976 0.953136 0.878077 Ca\n0.459693 0.246821 0.394897 Ca\n0.525471 0.244196 0.884729 Ca\n0.529704 0.761364 0.380534 Ca\n0.491619 0.731755 0.864363 Ca\n0.461368 0.227790 0.121668 Ca\n0.478434 0.225910 0.619852 Ca\n0.508793 0.763610 0.126913 Ca\n0.520563 0.783339 0.620603 Ca\n0.530845 0.986314 0.994305 Ti\n0.034584 0.241082 0.978866 Ti\n0.894174 0.262090 0.241857 Ti\n0.555513 0.991732 0.254212 Ti\n0.517077 0.002475 0.497980 Mn\n0.447113 0.500005 0.993799 Mn\n0.473086 0.504170 0.494508 Mn\n0.022052 0.233713 0.516824 Mn\n0.982746 0.742532 0.001126 Mn\n0.006337 0.747402 0.501951 Mn\n0.907209 0.273425 0.737764 Mn\n0.015568 0.747915 0.248116 Mn\n0.007429 0.756402 0.749010 Mn\n0.534255 0.001807 0.755631 Mn\n0.514096 0.502262 0.254756 Mn\n0.495067 0.504839 0.743361 Mn\n0.194095 0.569751 0.248483 O\n0.188288 0.593934 0.758078 O\n0.736476 0.385166 0.185090 O\n0.707514 0.399992 0.671774 O\n0.825339 0.918157 0.229681 O\n0.839204 0.907340 0.740097 O\n0.605860 0.170574 0.258787 O\n0.590071 0.175790 0.754108 O\n0.711830 0.656008 0.230666 O\n0.709363 0.658257 0.728032 O\n0.309729 0.868634 0.262303 O\n0.299003 0.861826 0.780272 O\n0.292267 0.354145 0.515752 O\n0.234592 0.354183 0.034349 O\n0.300732 0.854607 0.483691 O\n0.324409 0.859890 0.977346 O\n0.728606 0.199595 0.010703 O\n0.702741 0.163768 0.502389 O\n0.676620 0.627820 0.034187 O\n0.702434 0.637472 0.522549 O\n0.811043 0.901540 0.013856 O\n0.800308 0.891827 0.514019 O\n0.230719 0.099512 0.472330 O\n0.224154 0.109302 0.971458 O\n0.182183 0.596577 0.493805 O\n0.156672 0.597054 0.986799 O\n0.605396 0.988183 0.369697 O\n0.615286 0.021554 0.880375 O\n0.593353 0.453796 0.379434 O\n0.556337 0.458922 0.870776 O\n0.473801 0.011615 0.119126 O\n0.462052 0.998793 0.634667 O\n0.079181 0.179449 0.169880 O\n0.073620 0.193764 0.642675 O\n0.085223 0.756008 0.123011 O\n0.086410 0.758748 0.628144 O\n0.051643 0.302093 0.339661 O\n0.004654 0.297647 0.868576 O\n0.948297 0.745493 0.371663 O\n0.912856 0.743096 0.877329 O\n",
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"formula_full": "Ca16 Ti4 Mn12 O40",
"formula_reduced": "Ca4TiMn3O10",
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"updated_at": "2021-11-28T01:34:41.409000Z",
"spacegroup": 1
},
{
"id": "mp-1198599",
"created_at": "2022-09-04T14:39:23.575501Z",
"structure_string": "Ba6 Ti6 Si18 O54\n1.0\n5.815152 -10.072139 0.000000\n5.815152 10.072139 0.000000\n0.000000 0.000000 9.890418\nBa Ti Si O\n6 6 18 54\ndirect\n0.000000 0.000000 0.499794 Ba\n0.000000 0.000000 0.999794 Ba\n0.333333 0.666667 0.526598 Ba\n0.666667 0.333333 0.026598 Ba\n0.666667 0.333333 0.525764 Ba\n0.333333 0.666667 0.025764 Ba\n0.667016 0.666572 0.517225 Ti\n0.333428 0.000443 0.517225 Ti\n0.999557 0.332984 0.517225 Ti\n0.666572 0.667016 0.017225 Ti\n0.000443 0.333428 0.017225 Ti\n0.332984 0.999557 0.017225 Ti\n0.283481 0.163430 0.762243 Si\n0.836570 0.120051 0.762243 Si\n0.879949 0.716519 0.762243 Si\n0.163430 0.283481 0.262243 Si\n0.120051 0.836570 0.262243 Si\n0.716519 0.879949 0.262243 Si\n0.502750 0.452533 0.769389 Si\n0.547467 0.050217 0.769389 Si\n0.949783 0.497250 0.769389 Si\n0.452533 0.502750 0.269389 Si\n0.050217 0.547467 0.269389 Si\n0.497250 0.949783 0.269389 Si\n0.831377 0.617451 0.269474 Si\n0.382549 0.213926 0.269474 Si\n0.786074 0.168623 0.269474 Si\n0.617451 0.831377 0.769474 Si\n0.213926 0.382549 0.769474 Si\n0.168623 0.786074 0.769474 Si\n0.956458 0.772163 0.274434 O\n0.227837 0.184294 0.274434 O\n0.815706 0.043542 0.274434 O\n0.772163 0.956458 0.774434 O\n0.184294 0.227837 0.774434 O\n0.043542 0.815706 0.774434 O\n0.377916 0.482321 0.766142 O\n0.517679 0.895594 0.766142 O\n0.104406 0.622084 0.766142 O\n0.482321 0.377916 0.266142 O\n0.895594 0.517679 0.266142 O\n0.622084 0.104406 0.266142 O\n0.438220 0.288895 0.760372 O\n0.711105 0.149325 0.760372 O\n0.850675 0.561780 0.760372 O\n0.288895 0.438220 0.260372 O\n0.149325 0.711105 0.260372 O\n0.561780 0.850675 0.260372 O\n0.597284 0.511305 0.636965 O\n0.488695 0.085979 0.636965 O\n0.914021 0.402716 0.636965 O\n0.511305 0.597284 0.136965 O\n0.085979 0.488695 0.136965 O\n0.402716 0.914021 0.136965 O\n0.586309 0.745956 0.630693 O\n0.254044 0.840354 0.630693 O\n0.159646 0.413691 0.630693 O\n0.745956 0.586309 0.130693 O\n0.840354 0.254044 0.130693 O\n0.413691 0.159646 0.130693 O\n0.243345 0.076888 0.623743 O\n0.923112 0.166457 0.623743 O\n0.833543 0.756655 0.623743 O\n0.076888 0.243345 0.123743 O\n0.166457 0.923112 0.123743 O\n0.756655 0.833543 0.123743 O\n0.180345 0.927767 0.396300 O\n0.072233 0.252578 0.396300 O\n0.747422 0.819655 0.396300 O\n0.927767 0.180345 0.896300 O\n0.252578 0.072233 0.896300 O\n0.819655 0.747422 0.896300 O\n0.500211 0.585508 0.410209 O\n0.414492 0.914703 0.410209 O\n0.085297 0.499789 0.410209 O\n0.585508 0.500211 0.910209 O\n0.914703 0.414492 0.910209 O\n0.499789 0.085297 0.910209 O\n0.739830 0.577323 0.404660 O\n0.422677 0.162507 0.404660 O\n0.837493 0.260170 0.404660 O\n0.577323 0.739830 0.904660 O\n0.162507 0.422677 0.904660 O\n0.260170 0.837493 0.904660 O\n",
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"formula_full": "Ba6 Ti6 Si18 O54",
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{
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"formula_full": "Cs2 K1 Tl1 F6",
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"updated_at": "2021-11-28T01:34:26.362000Z",
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}
]
}