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{
"id": "mp-541330",
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"structure_string": "Sr4 Sm2 Ga2 Cu4 O14\n1.0\n-2.726318 2.785904 11.606860\n2.726318 -2.785904 11.606860\n2.726318 2.785904 -11.606860\nSr Sm Ga Cu O\n4 2 2 4 14\ndirect\n0.169963 0.650664 0.516187 Sr\n0.830037 0.346224 0.480701 Sr\n0.634477 0.150664 0.480701 Sr\n0.365523 0.846224 0.516187 Sr\n0.000000 0.500712 0.500712 Sm\n0.500000 0.000712 0.500712 Sm\n0.181654 0.216130 0.897785 Ga\n0.818346 0.716130 0.034476 Ga\n0.072734 0.075095 0.000178 Cu\n0.927266 0.927444 0.002361 Cu\n0.574917 0.575095 0.002361 Cu\n0.425083 0.427444 0.000178 Cu\n0.871355 0.367355 0.738710 O\n0.128645 0.867355 0.495999 O\n0.816180 0.317718 0.000674 O\n0.183820 0.184494 0.501538 O\n0.817044 0.817718 0.501538 O\n0.182956 0.684494 0.000674 O\n0.311997 0.813777 0.998681 O\n0.688003 0.686684 0.501780 O\n0.315096 0.313777 0.501780 O\n0.684904 0.186684 0.998681 O\n0.627792 0.708319 0.981786 O\n0.372208 0.353994 0.080527 O\n0.226533 0.208319 0.080527 O\n0.773467 0.853994 0.981786 O\n",
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"volume_molar": 8.167609200105533,
"formula_full": "Sr4 Sm2 Ga2 Cu4 O14",
"formula_reduced": "Sr2SmGaCu2O7",
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"spacegroup": 46
},
{
"id": "mp-1233834",
"created_at": "2022-09-04T14:44:10.810009Z",
"structure_string": "Sr4 Sm2 Mg1 Ta2 O12\n1.0\n4.897221 -0.034541 -3.304059\n-0.278252 6.219137 -0.342525\n5.149229 -0.609177 7.078475\nSr Sm Mg Ta O\n4 2 1 2 12\ndirect\n0.025978 0.385691 0.322778 Sr\n0.983662 0.487765 0.734753 Sr\n0.509464 0.062413 0.213631 Sr\n0.469332 0.995619 0.730867 Sr\n0.997020 0.939203 0.478661 Sm\n0.469084 0.533753 0.999012 Sm\n0.958373 0.706450 0.106067 Mg\n0.992327 0.068830 0.966870 Ta\n0.503232 0.459281 0.516983 Ta\n0.942581 0.026825 0.202257 O\n0.020484 0.069493 0.747092 O\n0.528286 0.455441 0.292238 O\n0.455432 0.414932 0.745454 O\n0.184961 0.782579 0.943190 O\n0.826359 0.350127 0.996079 O\n0.292502 0.183098 0.468839 O\n0.724296 0.696840 0.565389 O\n0.275917 0.217298 0.023777 O\n0.721043 0.842923 0.963893 O\n0.237290 0.656871 0.541910 O\n0.757378 0.237484 0.510573 O\n",
"nsites": 21,
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"elements": [
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"density": 6.383442506211253,
"density_atomic": 0.06566504022521294,
"volume": 319.80487528791275,
"volume_molar": 9.170999879609791,
"formula_full": "Sr4 Sm2 Mg1 Ta2 O12",
"formula_reduced": "Sr4Sm2MgTa2O12",
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"energy": -168.67683384,
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"updated_at": "2021-11-28T01:36:32.295000Z",
"spacegroup": 1
},
{
"id": "mp-1233900",
"created_at": "2022-09-04T14:47:02.867364Z",
"structure_string": "Sr4 Sm2 Mg1 Ta2 O12\n1.0\n4.908075 -0.114912 -3.361736\n-0.173247 6.273850 -0.037984\n4.941593 -0.181657 6.865377\nSr Sm Mg Ta O\n4 2 1 2 12\ndirect\n0.048936 0.394308 0.304122 Sr\n0.980298 0.564086 0.745930 Sr\n0.447808 0.960799 0.242980 Sr\n0.503131 0.050972 0.730705 Sr\n0.001402 0.981541 0.505178 Sm\n0.462970 0.503826 0.992465 Sm\n0.864793 0.728269 0.159573 Mg\n0.976370 0.059451 0.979893 Ta\n0.513584 0.499724 0.503316 Ta\n0.900150 0.030900 0.226773 O\n0.097232 0.970044 0.767053 O\n0.629881 0.549704 0.263392 O\n0.404666 0.465309 0.729385 O\n0.163780 0.696501 0.066448 O\n0.786898 0.281994 0.932416 O\n0.327283 0.217525 0.452853 O\n0.706577 0.760611 0.566621 O\n0.273725 0.189190 0.048239 O\n0.718223 0.811721 0.962406 O\n0.251253 0.697589 0.468659 O\n0.784790 0.304684 0.539092 O\n",
"nsites": 21,
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"elements": [
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"volume": 315.3708026250271,
"volume_molar": 9.043844595248052,
"formula_full": "Sr4 Sm2 Mg1 Ta2 O12",
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"energy": -167.43321786,
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"energy_uncorrected": -159.18921786,
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"updated_at": "2021-11-28T01:37:54.555000Z",
"spacegroup": 1
},
{
"id": "mp-1233116",
"created_at": "2022-09-04T14:46:42.715017Z",
"structure_string": "Sr4 Sm2 Mg1 Ta2 O12\n1.0\n4.964237 0.058951 -3.526693\n0.066205 6.325650 -0.010911\n4.790371 0.044417 6.912474\nSr Sm Mg Ta O\n4 2 1 2 12\ndirect\n0.000164 0.474132 0.234478 Sr\n0.996367 0.609085 0.738520 Sr\n0.500446 0.905752 0.258090 Sr\n0.457232 0.901843 0.718477 Sr\n0.995027 0.983128 0.461777 Sm\n0.479010 0.438746 0.005778 Sm\n0.855461 0.169722 0.793044 Mg\n0.015660 0.968534 0.064356 Ta\n0.494967 0.459370 0.498050 Ta\n0.845697 0.115487 0.227919 O\n0.085801 0.983867 0.725145 O\n0.575873 0.508730 0.270304 O\n0.415554 0.497910 0.731634 O\n0.222379 0.720347 0.024067 O\n0.829269 0.398238 0.942989 O\n0.317271 0.218866 0.451879 O\n0.717648 0.746326 0.523573 O\n0.258233 0.164649 0.083986 O\n0.748574 0.913999 0.938170 O\n0.254578 0.687013 0.465337 O\n0.757703 0.280089 0.576803 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
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],
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"density": 6.302847306349132,
"density_atomic": 0.06483597549473942,
"volume": 323.89425530743915,
"volume_molar": 9.288270461032266,
"formula_full": "Sr4 Sm2 Mg1 Ta2 O12",
"formula_reduced": "Sr4Sm2MgTa2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -167.73517252,
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"updated_at": "2021-11-28T01:37:48.675000Z",
"spacegroup": 1
},
{
"id": "mp-18490",
"created_at": "2022-09-04T14:44:11.147614Z",
"structure_string": "Sr4 Sm2 Nb2 Cu4 O16\n1.0\n-2.760412 2.760412 11.830797\n2.760412 -2.760412 11.830797\n2.760412 2.760412 -11.830797\nSr Sm Nb Cu O\n4 2 2 4 16\ndirect\n0.599735 0.099735 0.500000 Sr\n0.400265 0.900265 0.500000 Sr\n0.099735 0.599735 0.500000 Sr\n0.900265 0.400265 0.500000 Sr\n0.250000 0.750000 0.500000 Sm\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.679910 0.679910 0.000000 Cu\n0.820090 0.820090 0.000000 Cu\n0.320090 0.320090 0.000000 Cu\n0.179910 0.179910 0.000000 Cu\n0.680586 0.819414 0.500000 O\n0.819414 0.319414 0.138827 O\n0.180586 0.680586 0.861173 O\n0.319414 0.180586 0.500000 O\n0.940564 0.931503 0.500000 O\n0.059436 0.068497 0.500000 O\n0.568497 0.559436 0.500000 O\n0.559436 0.059436 0.990939 O\n0.068497 0.568497 0.009061 O\n0.931503 0.431503 0.990939 O\n0.440564 0.940564 0.009061 O\n0.431503 0.440564 0.500000 O\n0.083805 0.083805 0.000000 O\n0.416195 0.416195 0.000000 O\n0.916195 0.916195 0.000000 O\n0.583805 0.583805 0.000000 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cu-Nb-O-Sm-Sr",
"density": 6.203763383854236,
"density_atomic": 0.07764906383623918,
"volume": 360.5967492287044,
"volume_molar": 7.755587076620285,
"formula_full": "Sr4 Sm2 Nb2 Cu4 O16",
"formula_reduced": "Sr2SmNb(CuO4)2",
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"updated_at": "2021-11-28T01:36:31.832000Z",
"spacegroup": 140
},
{
"id": "mp-8496",
"created_at": "2022-09-04T14:47:13.770872Z",
"structure_string": "Sr4 Sm2 Nb2 O12\n1.0\n6.035650 0.000000 0.000000\n0.000000 5.894476 0.000000\n0.000000 5.855143 8.411501\nSr Sm Nb O\n4 2 2 12\ndirect\n0.956409 0.740325 0.748657 Sr\n0.456409 0.259675 0.751343 Sr\n0.043591 0.259675 0.251343 Sr\n0.543591 0.740325 0.248657 Sr\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.224150 0.365909 0.947357 O\n0.724150 0.634091 0.552643 O\n0.775850 0.634091 0.052643 O\n0.275850 0.365909 0.447357 O\n0.966991 0.823443 0.268386 O\n0.466991 0.176557 0.231614 O\n0.033009 0.176557 0.731614 O\n0.533009 0.823443 0.768386 O\n0.309858 0.730804 0.045621 O\n0.809858 0.269196 0.454379 O\n0.690142 0.269196 0.954379 O\n0.190142 0.730804 0.545621 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Sr4 Sm2 Nb2 O12",
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"updated_at": "2021-11-28T01:37:57.763000Z",
"spacegroup": 14
},
{
"id": "mp-972216",
"created_at": "2022-09-04T14:48:26.674194Z",
"structure_string": "Sr4 Sm2 Sb2 O12\n1.0\n6.005641 0.000000 0.000000\n0.000000 5.890463 0.000000\n0.000000 5.844671 8.398886\nSr Sm Sb O\n4 2 2 12\ndirect\n0.042593 0.238636 0.750532 Sr\n0.542593 0.761364 0.749468 Sr\n0.957407 0.761364 0.249468 Sr\n0.457407 0.238636 0.250532 Sr\n0.000000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.471210 0.320337 0.767967 O\n0.971210 0.679663 0.732033 O\n0.528790 0.679663 0.232033 O\n0.028790 0.320337 0.267967 O\n0.275833 0.138848 0.548759 O\n0.775833 0.861152 0.951241 O\n0.724167 0.861152 0.451241 O\n0.224167 0.138848 0.048759 O\n0.307545 0.770374 0.954787 O\n0.807545 0.229626 0.545213 O\n0.692455 0.229626 0.045213 O\n0.192455 0.770374 0.454787 O\n",
"nsites": 20,
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"formula_full": "Sr4 Sm2 Sb2 O12",
"formula_reduced": "Sr2SmSbO6",
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"updated_at": "2021-11-28T01:39:41.099000Z",
"spacegroup": 14
},
{
"id": "mp-1173254",
"created_at": "2022-09-04T14:48:26.675239Z",
"structure_string": "Sr4 Sm2 Ta2 Cu4 O16\n1.0\n5.341847 -0.041124 -1.394497\n-0.319488 5.332443 -1.394497\n0.433215 0.456415 12.493067\nSr Sm Ta Cu O\n4 2 2 4 16\ndirect\n0.597969 0.097969 0.201794 Sr\n0.902229 0.402229 0.798973 Sr\n0.097771 0.597771 0.201027 Sr\n0.402031 0.902031 0.798206 Sr\n0.249529 0.749529 0.499932 Sm\n0.750471 0.250471 0.500068 Sm\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.674517 0.674885 0.355659 Cu\n0.825115 0.825483 0.644341 Cu\n0.174885 0.174517 0.355659 Cu\n0.325483 0.325115 0.644341 Cu\n0.188745 0.311255 0.000000 O\n0.439567 0.427297 0.371964 O\n0.585505 0.574616 0.165806 O\n0.572405 0.072405 0.628400 O\n0.686675 0.186675 0.995448 O\n0.941648 0.441648 0.374630 O\n0.925384 0.914495 0.834194 O\n0.074616 0.085505 0.165806 O\n0.072703 0.060433 0.628036 O\n0.313325 0.813325 0.004552 O\n0.427595 0.927595 0.371600 O\n0.414495 0.425384 0.834194 O\n0.560433 0.572703 0.628036 O\n0.811255 0.688745 0.000000 O\n0.927297 0.939567 0.371964 O\n0.058352 0.558352 0.625370 O\n",
"nsites": 28,
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"elements": [
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"volume": 362.551583619279,
"volume_molar": 7.7976309618436,
"formula_full": "Sr4 Sm2 Ta2 Cu4 O16",
"formula_reduced": "Sr2SmTa(CuO4)2",
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"energy": -213.54804048,
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"spacegroup": 12
},
{
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"created_at": "2022-09-04T14:40:27.484522Z",
"structure_string": "Sr4 Sm2 Ta2 O12\n1.0\n6.024444 0.000000 0.000000\n0.000000 5.884196 0.000000\n0.000000 5.850714 8.404742\nSr Sm Ta O\n4 2 2 12\ndirect\n0.457392 0.242008 0.747376 Sr\n0.542608 0.757992 0.252624 Sr\n0.957392 0.757992 0.752624 Sr\n0.042608 0.242008 0.247376 Sr\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.032477 0.319486 0.769281 O\n0.967523 0.680514 0.230719 O\n0.532477 0.680514 0.730719 O\n0.467523 0.319486 0.269281 O\n0.726693 0.864819 0.947615 O\n0.273307 0.135181 0.052385 O\n0.226693 0.135181 0.552385 O\n0.773307 0.864819 0.447615 O\n0.189627 0.767857 0.956911 O\n0.810373 0.232143 0.043089 O\n0.689627 0.232143 0.543089 O\n0.310373 0.767857 0.456911 O\n",
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],
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"volume": 297.93977721304066,
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"formula_full": "Sr4 Sm2 Ta2 O12",
"formula_reduced": "Sr2SmTaO6",
"formula_anonymous": "ABC2D6",
"energy": -170.22400404,
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"updated_at": "2021-11-28T01:34:58.224000Z",
"spacegroup": 14
},
{
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