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{
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"results": [
{
"id": "mp-559909",
"created_at": "2022-09-04T14:41:47.048585Z",
"structure_string": "Sr6 Ru4 O14\n1.0\n2.796188 -10.402131 0.000000\n2.796188 10.402131 0.000000\n0.000000 0.000000 5.593237\nSr Ru O\n6 4 14\ndirect\n0.185826 0.814174 0.000000 Sr\n0.814174 0.185826 0.000000 Sr\n0.314174 0.685826 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.685826 0.314174 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.902367 0.097633 0.500000 Ru\n0.402367 0.597633 0.000000 Ru\n0.597633 0.402367 0.000000 Ru\n0.097633 0.902367 0.500000 Ru\n0.190420 0.383272 0.287056 O\n0.309580 0.116728 0.212944 O\n0.616728 0.809580 0.712944 O\n0.383272 0.190420 0.712944 O\n0.804778 0.195222 0.500000 O\n0.809580 0.616728 0.287056 O\n0.195222 0.804778 0.500000 O\n0.695222 0.304778 0.000000 O\n0.690420 0.883272 0.212944 O\n0.304778 0.695222 0.000000 O\n0.000000 0.000000 0.500000 O\n0.883272 0.690420 0.787056 O\n0.500000 0.500000 0.000000 O\n0.116728 0.309580 0.787056 O\n",
"nsites": 24,
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"elements": [
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"density": 5.8893835789141695,
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"formula_full": "Sr6 Ru4 O14",
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"updated_at": "2021-11-28T01:35:23.025000Z",
"spacegroup": 68
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{
"id": "mp-1246985",
"created_at": "2022-09-04T14:39:37.859136Z",
"structure_string": "Sr6 Ru6 N10\n1.0\n5.903088 0.092826 -0.087962\n-0.560744 7.247240 -0.211359\n-2.218793 -3.242206 8.472574\nSr Ru N\n6 6 10\ndirect\n0.822771 0.422788 0.617400 Sr\n0.177229 0.577212 0.382600 Sr\n0.658113 0.862759 0.889476 Sr\n0.341887 0.137241 0.110524 Sr\n0.660167 0.691861 0.211942 Sr\n0.339833 0.308139 0.788058 Sr\n0.896395 0.324532 0.972356 Ru\n0.103605 0.675468 0.027644 Ru\n0.655115 0.924469 0.590372 Ru\n0.344885 0.075531 0.409628 Ru\n0.094307 0.873095 0.708144 Ru\n0.905693 0.126905 0.291856 Ru\n0.915633 0.108574 0.782044 N\n0.084367 0.891426 0.217956 N\n0.816489 0.699922 0.501841 N\n0.183511 0.300078 0.498159 N\n0.740691 0.537202 0.918124 N\n0.259309 0.462798 0.081876 N\n0.362962 0.912751 0.639327 N\n0.637038 0.087249 0.360673 N\n0.161309 0.763463 0.870132 N\n0.838691 0.236537 0.129868 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Ru",
"N"
],
"chemical_system": "N-Ru-Sr",
"density": 5.912024338476495,
"density_atomic": 0.0615675704200189,
"volume": 357.3309755430373,
"volume_molar": 9.78135196649222,
"formula_full": "Sr6 Ru6 N10",
"formula_reduced": "Sr3Ru3N5",
"formula_anonymous": "A3B3C5",
"energy": -157.75480706000002,
"energy_per_atom": -7.170673048181819,
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"updated_at": "2021-11-28T01:34:25.811000Z",
"spacegroup": 2
},
{
"id": "mp-1245436",
"created_at": "2022-09-04T14:43:19.434184Z",
"structure_string": "Sr6 Sb2 N6\n1.0\n8.012135 0.000154 0.000000\n-4.005931 6.938400 0.000000\n0.000000 0.000000 5.312712\nSr Sb N\n6 2 6\ndirect\n0.900500 0.641686 0.250000 Sr\n0.741196 0.099505 0.250000 Sr\n0.358320 0.258815 0.250000 Sr\n0.099500 0.358314 0.750000 Sr\n0.258804 0.900495 0.750000 Sr\n0.641680 0.741185 0.750000 Sr\n0.666678 0.333334 0.750000 Sb\n0.333322 0.666666 0.250000 Sb\n0.894692 0.620227 0.750000 N\n0.725536 0.105300 0.750000 N\n0.379765 0.274469 0.750000 N\n0.105308 0.379773 0.250000 N\n0.274464 0.894700 0.250000 N\n0.620235 0.725531 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Sb",
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],
"chemical_system": "N-Sb-Sr",
"density": 4.79746793639269,
"density_atomic": 0.04740229305723803,
"volume": 295.3443619931017,
"volume_molar": 12.70432371853466,
"formula_full": "Sr6 Sb2 N6",
"formula_reduced": "Sr3SbN3",
"formula_anonymous": "AB3C3",
"energy": -76.22383092999999,
"energy_per_atom": -5.444559352142856,
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"updated_at": "2021-11-28T01:36:18.352000Z",
"spacegroup": 176
},
{
"id": "mp-1247452",
"created_at": "2022-09-04T14:42:42.580952Z",
"structure_string": "Sr6 Sb6 N10\n1.0\n6.090670 0.001751 0.257093\n-0.706849 7.390017 0.302060\n-1.678065 -2.651205 10.379777\nSr Sb N\n6 6 10\ndirect\n0.725239 0.372054 0.528723 Sr\n0.274761 0.627946 0.471277 Sr\n0.710823 0.866832 0.923826 Sr\n0.289177 0.133168 0.076174 Sr\n0.741543 0.804549 0.267805 Sr\n0.258457 0.195451 0.732195 Sr\n0.798456 0.372122 0.931639 Sb\n0.201544 0.627878 0.068361 Sb\n0.718232 0.920454 0.611511 Sb\n0.281768 0.079546 0.388489 Sb\n0.174863 0.730712 0.764939 Sb\n0.825137 0.269288 0.235061 Sb\n0.965909 0.932084 0.762667 N\n0.034091 0.067916 0.237333 N\n0.704244 0.685038 0.477658 N\n0.295756 0.314962 0.522342 N\n0.855836 0.631087 0.051684 N\n0.144164 0.368913 0.948316 N\n0.431662 0.878108 0.699751 N\n0.568338 0.121892 0.300249 N\n0.298539 0.804862 0.954907 N\n0.701461 0.195138 0.045093 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"N"
],
"chemical_system": "N-Sb-Sr",
"density": 4.873704771351957,
"density_atomic": 0.04624230192423324,
"volume": 475.7548626373835,
"volume_molar": 13.02301250025813,
"formula_full": "Sr6 Sb6 N10",
"formula_reduced": "Sr3Sb3N5",
"formula_anonymous": "A3B3C5",
"energy": -128.21551440000002,
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"updated_at": "2021-11-28T01:35:52.928000Z",
"spacegroup": 2
},
{
"id": "mp-772633",
"created_at": "2022-09-04T14:48:27.584495Z",
"structure_string": "Sr6 Sc12 O24\n1.0\n2.891077 4.879124 0.000000\n-2.891077 4.879124 0.000000\n0.000000 0.092024 20.511742\nSr Sc O\n6 12 24\ndirect\n0.445169 0.224740 0.646042 Sr\n0.224740 0.445169 0.146042 Sr\n0.109533 0.890467 0.750000 Sr\n0.890467 0.109533 0.250000 Sr\n0.554831 0.775260 0.353958 Sr\n0.775260 0.554831 0.853958 Sr\n0.443142 0.219477 0.805709 Sc\n0.219477 0.443142 0.305709 Sc\n0.456985 0.215884 0.947774 Sc\n0.215884 0.456985 0.447774 Sc\n0.115166 0.878876 0.928883 Sc\n0.878876 0.115166 0.428883 Sc\n0.121124 0.884834 0.571117 Sc\n0.884834 0.121124 0.071117 Sc\n0.784116 0.543015 0.552226 Sc\n0.543015 0.784116 0.052226 Sc\n0.780523 0.556858 0.694291 Sc\n0.556858 0.780523 0.194291 Sc\n0.204642 0.098756 0.003130 O\n0.098756 0.204642 0.503130 O\n0.355099 0.982491 0.874413 O\n0.982491 0.355099 0.374413 O\n0.329344 0.104311 0.251903 O\n0.104311 0.329344 0.751903 O\n0.220546 0.528713 0.880577 O\n0.528713 0.220546 0.380577 O\n0.775362 0.119749 0.875267 O\n0.119749 0.775362 0.375267 O\n0.536793 0.463207 0.750000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.463207 0.536793 0.250000 O\n0.880251 0.224638 0.624733 O\n0.224638 0.880251 0.124733 O\n0.471287 0.779454 0.619423 O\n0.779454 0.471287 0.119423 O\n0.670656 0.895689 0.748097 O\n0.895689 0.670656 0.248097 O\n0.017509 0.644901 0.625587 O\n0.644901 0.017509 0.125587 O\n0.795358 0.901244 0.996870 O\n0.901244 0.795358 0.496870 O\n",
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"elements": [
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],
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"density": 4.158496481148041,
"density_atomic": 0.07257971110660527,
"volume": 578.6741137383461,
"volume_molar": 8.297278493096595,
"formula_full": "Sr6 Sc12 O24",
"formula_reduced": "SrSc2O4",
"formula_anonymous": "AB2C4",
"energy": -361.32278399,
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"updated_at": "2021-11-28T01:39:11.771000Z",
"spacegroup": 15
},
{
"id": "mp-17562",
"created_at": "2022-09-04T14:42:56.208481Z",
"structure_string": "Sr6 Sc2 B6 O18\n1.0\n4.706845 -6.140516 0.000000\n4.706845 6.140516 0.000000\n-3.304028 0.000000 6.995980\nSr Sc B O\n6 2 6 18\ndirect\n0.159841 0.262510 0.650521 Sr\n0.650521 0.159841 0.262510 Sr\n0.262510 0.650521 0.159841 Sr\n0.840159 0.737490 0.349479 Sr\n0.349479 0.840159 0.737490 Sr\n0.737490 0.349479 0.840159 Sr\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.288201 0.041315 0.372590 B\n0.372590 0.288201 0.041315 B\n0.041315 0.372590 0.288201 B\n0.627410 0.711799 0.958685 B\n0.958685 0.627410 0.711799 B\n0.711799 0.958685 0.627410 B\n0.176840 0.256214 0.981824 O\n0.981824 0.176840 0.256214 O\n0.450754 0.190579 0.926748 O\n0.190579 0.926748 0.450754 O\n0.926748 0.450754 0.190579 O\n0.073252 0.549246 0.809421 O\n0.549246 0.809422 0.073252 O\n0.809422 0.073252 0.549246 O\n0.491873 0.431663 0.216248 O\n0.431663 0.216248 0.491873 O\n0.216248 0.491873 0.431663 O\n0.508127 0.568337 0.783752 O\n0.568337 0.783752 0.508127 O\n0.783752 0.508127 0.568337 O\n0.743786 0.018176 0.823160 O\n0.018176 0.823160 0.743786 O\n0.823160 0.743786 0.018176 O\n0.256214 0.981824 0.176840 O\n",
"nsites": 32,
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"elements": [
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],
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"volume_molar": 7.610518450907601,
"formula_full": "Sr6 Sc2 B6 O18",
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"energy": -258.49924657,
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"spacegroup": 148
},
{
"id": "mp-1245891",
"created_at": "2022-09-04T14:46:30.533304Z",
"structure_string": "Sr6 Sc2 N6\n1.0\n7.987702 0.000018 0.000000\n-3.993839 6.917559 0.000000\n0.000000 0.000000 5.387544\nSr Sc N\n6 2 6\ndirect\n0.929716 0.657866 0.250000 Sr\n0.728150 0.070279 0.250000 Sr\n0.342129 0.271848 0.250000 Sr\n0.070284 0.342134 0.750000 Sr\n0.271850 0.929721 0.750000 Sr\n0.657871 0.728152 0.750000 Sr\n0.666642 0.333324 0.750000 Sc\n0.333358 0.666676 0.250000 Sc\n0.902662 0.609675 0.750000 N\n0.707021 0.097344 0.750000 N\n0.390326 0.292979 0.750000 N\n0.097338 0.390325 0.250000 N\n0.292979 0.902656 0.250000 N\n0.609674 0.707021 0.250000 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.902810687062089,
"density_atomic": 0.04702858528946902,
"volume": 297.69128528590846,
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"formula_full": "Sr6 Sc2 N6",
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"energy": -84.8065359,
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"updated_at": "2021-11-28T01:37:42.960000Z",
"spacegroup": 176
},
{
"id": "mp-17557",
"created_at": "2022-09-04T14:44:18.783734Z",
"structure_string": "Sr6 Sc2 Ni2 O12\n1.0\n6.701728 -0.002762 -0.376178\n-0.397730 6.689916 -0.376178\n-0.002604 -0.002762 6.712277\nSr Sc Ni O\n6 2 2 12\ndirect\n0.379134 0.120865 0.750000 Sr\n0.750000 0.379135 0.120866 Sr\n0.249999 0.620866 0.879135 Sr\n0.620865 0.879134 0.250001 Sr\n0.120866 0.750000 0.379135 Sr\n0.879134 0.250000 0.620866 Sr\n0.750000 0.750001 0.750000 Sc\n0.250001 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.789589 0.595220 0.466814 O\n0.595221 0.466813 0.789589 O\n0.466813 0.789589 0.595221 O\n0.033186 0.904780 0.710412 O\n0.904779 0.710411 0.033186 O\n0.710412 0.033186 0.904779 O\n0.210412 0.404779 0.533187 O\n0.404779 0.533186 0.210412 O\n0.533186 0.210412 0.404778 O\n0.966814 0.095221 0.289589 O\n0.289589 0.966813 0.095220 O\n0.095220 0.289588 0.966813 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Sr6 Sc2 Ni2 O12",
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"spacegroup": 167
},
{
"id": "mp-18247",
"created_at": "2022-09-04T14:47:19.550585Z",
"structure_string": "Sr6 Sc2 Rh2 O12\n1.0\n4.669635 -4.889582 0.000000\n4.669635 4.889582 0.000000\n-0.450253 0.000000 6.746167\nSr Sc Rh O\n6 2 2 12\ndirect\n0.750000 0.118907 0.381093 Sr\n0.381093 0.750000 0.118907 Sr\n0.118907 0.381093 0.750000 Sr\n0.250000 0.881093 0.618907 Sr\n0.618907 0.250000 0.881093 Sr\n0.881093 0.618907 0.250000 Sr\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.599262 0.792847 0.466416 O\n0.466416 0.599262 0.792847 O\n0.792847 0.466416 0.599262 O\n0.900738 0.033584 0.707153 O\n0.707153 0.900738 0.033584 O\n0.033584 0.707153 0.900738 O\n0.400738 0.207153 0.533584 O\n0.533584 0.400738 0.207153 O\n0.207153 0.533584 0.400738 O\n0.099262 0.966416 0.292847 O\n0.966416 0.292847 0.099262 O\n0.292847 0.099262 0.966416 O\n",
"nsites": 22,
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"elements": [
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"Rh",
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],
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"density": 5.4626517055007495,
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"volume": 308.06456934487744,
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"formula_full": "Sr6 Sc2 Rh2 O12",
"formula_reduced": "Sr3ScRhO6",
"formula_anonymous": "ABC3D6",
"energy": -161.6981497,
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},
{
"id": "mp-1246980",
"created_at": "2022-09-04T14:45:54.597414Z",
"structure_string": "Sr6 Sc4 N8\n1.0\n7.343890 -0.333788 -0.096883\n-5.902395 7.542549 0.000000\n-0.175066 -0.136998 6.186451\nSr Sc N\n6 4 8\ndirect\n0.225462 0.953339 0.067643 Sr\n0.774538 0.727878 0.432357 Sr\n0.774538 0.046661 0.932357 Sr\n0.225462 0.272122 0.567643 Sr\n0.000000 0.595743 0.750000 Sr\n0.000000 0.404257 0.250000 Sr\n0.566828 0.170535 0.587903 Sc\n0.433172 0.603706 0.912097 Sc\n0.433172 0.829465 0.412097 Sc\n0.566828 0.396294 0.087903 Sc\n0.230942 0.909447 0.505871 N\n0.769058 0.678505 0.994129 N\n0.769058 0.090553 0.494129 N\n0.230942 0.321495 0.005871 N\n0.651242 0.252423 0.921097 N\n0.348758 0.601181 0.578903 N\n0.348758 0.747577 0.078903 N\n0.651242 0.398819 0.421097 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Sc",
"N"
],
"chemical_system": "N-Sc-Sr",
"density": 4.110569473845505,
"density_atomic": 0.05449867949024759,
"volume": 330.2832319675022,
"volume_molar": 11.05006729764461,
"formula_full": "Sr6 Sc4 N8",
"formula_reduced": "Sr3Sc2N4",
"formula_anonymous": "A2B3C4",
"energy": -123.85243488,
"energy_per_atom": -6.880690826666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -120.96443488,
"band_gap": 1.7146999999999997,
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"is_magnetic": false,
"total_magnetization": 0.0006877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.666000Z",
"spacegroup": 15
},
{
"id": "mp-1245988",
"created_at": "2022-09-04T14:41:08.126859Z",
"structure_string": "Sr6 Sc6 N10\n1.0\n6.224529 -0.177788 -0.179460\n-0.916177 7.760626 -0.021925\n-2.318318 -3.137362 8.282130\nSr Sc N\n6 6 10\ndirect\n0.778267 0.433188 0.597874 Sr\n0.221733 0.566812 0.402126 Sr\n0.675732 0.853897 0.891188 Sr\n0.324268 0.146103 0.108812 Sr\n0.677089 0.624547 0.202455 Sr\n0.322911 0.375453 0.797545 Sr\n0.895515 0.307614 0.965431 Sc\n0.104485 0.692386 0.034569 Sc\n0.717690 0.960570 0.573995 Sc\n0.282310 0.039430 0.426005 Sc\n0.138515 0.868021 0.708874 Sc\n0.861485 0.131979 0.291126 Sc\n0.991306 0.090822 0.803270 N\n0.008694 0.909178 0.196730 N\n0.825843 0.710494 0.514004 N\n0.174157 0.289506 0.485996 N\n0.769305 0.513618 0.888499 N\n0.230695 0.486382 0.111501 N\n0.397400 0.920582 0.607445 N\n0.602600 0.079418 0.392555 N\n0.267682 0.756262 0.881994 N\n0.732318 0.243738 0.118006 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Sc",
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],
"chemical_system": "N-Sc-Sr",
"density": 3.937347779368306,
"density_atomic": 0.05576004765877139,
"volume": 394.5477259028,
"volume_molar": 10.800099736020726,
"formula_full": "Sr6 Sc6 N10",
"formula_reduced": "Sr3Sc3N5",
"formula_anonymous": "A3B3C5",
"energy": -161.33019987,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -157.72019987,
"band_gap": 1.7723,
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"is_magnetic": false,
"total_magnetization": 0.0006307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.691000Z",
"spacegroup": 2
},
{
"id": "mp-979932",
"created_at": "2022-09-04T14:39:37.323508Z",
"structure_string": "Sr6 Si2 O10\n1.0\n-3.474727 3.474727 5.456300\n3.474727 -3.474727 5.456300\n3.474727 3.474727 -5.456300\nSr Si O\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.316597 0.816597 0.133194 Sr\n0.683403 0.183403 0.866806 Sr\n0.183403 0.316597 0.500000 Sr\n0.816597 0.683403 0.500000 Sr\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.790538 0.024884 0.500000 O\n0.524884 0.290538 0.500000 O\n0.709462 0.209462 0.234346 O\n0.975116 0.475116 0.765654 O\n0.475116 0.709462 0.500000 O\n0.209462 0.975116 0.500000 O\n0.290538 0.790538 0.765654 O\n0.024884 0.524884 0.234346 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "O-Si-Sr",
"density": 4.6750480378080965,
"density_atomic": 0.06830820846318326,
"volume": 263.51152233339036,
"volume_molar": 8.816130440964224,
"formula_full": "Sr6 Si2 O10",
"formula_reduced": "Sr3SiO5",
"formula_anonymous": "AB3C5",
"energy": -130.32379014,
"energy_per_atom": -7.240210563333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.45379014,
"band_gap": 3.6811,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.519000Z",
"spacegroup": 140
}
]
}