HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=54",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=52",
"results": [
{
"id": "oqmd-1277440",
"created_at": "2022-09-04T15:42:00.262235Z",
"updated_at": "2022-09-04T15:42:00.262261Z",
"structure_string": "Mn12 Ga8 Si12 O48\n1.0\n-5.926170 5.926170 5.926170\n5.926170 -5.926170 5.926170\n5.926170 5.926170 -5.926170\nGa Mn O Si\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.250000 0.375000 0.125000 Mn\n0.375000 0.750000 0.125000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.750000 0.125000 0.375000 Mn\n0.125000 0.250000 0.375000 Mn\n0.875000 0.750000 0.625000 Mn\n0.250000 0.875000 0.625000 Mn\n0.125000 0.375000 0.750000 Mn\n0.625000 0.875000 0.750000 Mn\n0.625000 0.250000 0.875000 Mn\n0.750000 0.625000 0.875000 Mn\n0.199070 0.117950 0.012300 O\n0.313230 0.894350 0.012300 O\n0.882050 0.394350 0.081120 O\n0.699070 0.686770 0.081120 O\n0.617950 0.418880 0.105650 O\n0.987700 0.686770 0.105650 O\n0.012300 0.199070 0.117950 O\n0.605650 0.918880 0.117950 O\n0.199070 0.581120 0.186770 O\n0.487700 0.605650 0.186770 O\n0.117950 0.012300 0.199070 O\n0.581120 0.186770 0.199070 O\n0.487700 0.382050 0.300930 O\n0.313230 0.918880 0.300930 O\n0.894350 0.012300 0.313230 O\n0.918880 0.300930 0.313230 O\n0.300930 0.487700 0.382050 O\n0.581120 0.894350 0.382050 O\n0.813230 0.512300 0.394350 O\n0.081120 0.882050 0.394350 O\n0.105650 0.617950 0.418880 O\n0.813230 0.800930 0.418880 O\n0.605650 0.186770 0.487700 O\n0.382050 0.300930 0.487700 O\n0.617950 0.699070 0.512300 O\n0.394350 0.813230 0.512300 O\n0.186770 0.199070 0.581120 O\n0.894350 0.382050 0.581120 O\n0.918880 0.117950 0.605650 O\n0.186770 0.487700 0.605650 O\n0.418880 0.105650 0.617950 O\n0.699070 0.512300 0.617950 O\n0.081120 0.699070 0.686770 O\n0.105650 0.987700 0.686770 O\n0.686770 0.081120 0.699070 O\n0.512300 0.617950 0.699070 O\n0.418880 0.813230 0.800930 O\n0.882050 0.987700 0.800930 O\n0.512300 0.394350 0.813230 O\n0.800930 0.418880 0.813230 O\n0.394350 0.081120 0.882050 O\n0.987700 0.800930 0.882050 O\n0.012300 0.313230 0.894350 O\n0.382050 0.581120 0.894350 O\n0.300930 0.313230 0.918880 O\n0.117950 0.605650 0.918880 O\n0.686770 0.105650 0.987700 O\n0.800930 0.882050 0.987700 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ga",
"Mn",
"O",
"Si"
],
"chemical_system": "Ga-Mn-O-Si",
"density": 4.631653515685597,
"density_atomic": 0.0960965240216865,
"volume": 832.4962928101965,
"volume_molar": 6.266762321851474,
"formula_full": "Mn12 Ga8 Si12 O48",
"formula_reduced": "Mn3Ga2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.54085579410903,
"spacegroup": 230
},
{
"id": "oqmd-1282722",
"created_at": "2022-09-04T15:42:36.515520Z",
"updated_at": "2022-09-04T15:42:36.515556Z",
"structure_string": "Mg12 Co8 Si12 O48\n1.0\n7.911088 4.567469 3.229688\n-7.911088 4.567469 3.229688\n0.000000 -9.134938 3.229688\nCo Mg O Si\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.375000 0.125000 Mg\n0.375000 0.750000 0.125000 Mg\n0.875000 0.625000 0.250000 Mg\n0.375000 0.125000 0.250000 Mg\n0.750000 0.125000 0.375000 Mg\n0.125000 0.250000 0.375000 Mg\n0.875000 0.750000 0.625000 Mg\n0.250000 0.875000 0.625000 Mg\n0.625000 0.875000 0.750000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.205304 0.120773 0.019620 O\n0.314316 0.898846 0.019620 O\n0.879226 0.398846 0.084530 O\n0.705304 0.685684 0.084530 O\n0.620773 0.415470 0.101154 O\n0.980380 0.685684 0.101154 O\n0.019620 0.205304 0.120773 O\n0.601154 0.915470 0.120774 O\n0.205304 0.584530 0.185683 O\n0.480380 0.601153 0.185684 O\n0.584530 0.185683 0.205304 O\n0.120773 0.019620 0.205304 O\n0.314316 0.915470 0.294696 O\n0.480380 0.379226 0.294697 O\n0.915470 0.294696 0.314316 O\n0.898846 0.019620 0.314316 O\n0.294697 0.480380 0.379226 O\n0.584530 0.898846 0.379227 O\n0.084530 0.879226 0.398846 O\n0.814316 0.519620 0.398847 O\n0.101154 0.620773 0.415470 O\n0.814317 0.794696 0.415470 O\n0.379226 0.294697 0.480380 O\n0.601153 0.185684 0.480380 O\n0.398847 0.814316 0.519620 O\n0.620774 0.705303 0.519620 O\n0.185683 0.205304 0.584530 O\n0.898846 0.379227 0.584530 O\n0.185684 0.480380 0.601153 O\n0.915470 0.120774 0.601154 O\n0.415470 0.101154 0.620773 O\n0.705303 0.519620 0.620774 O\n0.101154 0.980380 0.685684 O\n0.084530 0.705304 0.685684 O\n0.519620 0.620774 0.705303 O\n0.685684 0.084530 0.705304 O\n0.879227 0.980380 0.794696 O\n0.415470 0.814317 0.794696 O\n0.519620 0.398847 0.814316 O\n0.794696 0.415470 0.814317 O\n0.398846 0.084530 0.879226 O\n0.980380 0.794696 0.879227 O\n0.019620 0.314316 0.898846 O\n0.379227 0.584530 0.898846 O\n0.294696 0.314316 0.915470 O\n0.120774 0.601154 0.915470 O\n0.685684 0.101154 0.980380 O\n0.794696 0.879227 0.980380 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Co",
"Mg",
"O",
"Si"
],
"chemical_system": "Co-Mg-O-Si",
"density": 4.430276835901878,
"density_atomic": 0.11425266601125714,
"volume": 700.202479232456,
"volume_molar": 5.270897363048533,
"formula_full": "Mg12 Co8 Si12 O48",
"formula_reduced": "Mg3Co2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.51905170372082,
"spacegroup": 230
},
{
"id": "oqmd-1277537",
"created_at": "2022-09-04T15:42:03.055233Z",
"updated_at": "2022-09-04T15:42:03.055275Z",
"structure_string": "Ba12 Cr8 Si12 O48\n1.0\n-6.821919 6.821919 6.821919\n6.821919 -6.821919 6.821919\n6.821919 6.821919 -6.821919\nBa Cr O Si\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Ba\n0.375000 0.750000 0.125000 Ba\n0.375000 0.125000 0.250000 Ba\n0.875000 0.625000 0.250000 Ba\n0.750000 0.125000 0.375000 Ba\n0.125000 0.250000 0.375000 Ba\n0.875000 0.750000 0.625000 Ba\n0.250000 0.875000 0.625000 Ba\n0.125000 0.375000 0.750000 Ba\n0.625000 0.875000 0.750000 Ba\n0.625000 0.250000 0.875000 Ba\n0.750000 0.625000 0.875000 Ba\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.208800 0.121700 0.018500 O\n0.309700 0.896800 0.018500 O\n0.878300 0.396800 0.087100 O\n0.708800 0.690300 0.087100 O\n0.621700 0.412900 0.103200 O\n0.981500 0.690300 0.103200 O\n0.018500 0.208800 0.121700 O\n0.603200 0.912900 0.121700 O\n0.208800 0.587100 0.190300 O\n0.481500 0.603200 0.190300 O\n0.121700 0.018500 0.208800 O\n0.587100 0.190300 0.208800 O\n0.481500 0.378300 0.291200 O\n0.309700 0.912900 0.291200 O\n0.896800 0.018500 0.309700 O\n0.912900 0.291200 0.309700 O\n0.291200 0.481500 0.378300 O\n0.587100 0.896800 0.378300 O\n0.809700 0.518500 0.396800 O\n0.087100 0.878300 0.396800 O\n0.103200 0.621700 0.412900 O\n0.809700 0.791200 0.412900 O\n0.603200 0.190300 0.481500 O\n0.378300 0.291200 0.481500 O\n0.621700 0.708800 0.518500 O\n0.396800 0.809700 0.518500 O\n0.190300 0.208800 0.587100 O\n0.896800 0.378300 0.587100 O\n0.912900 0.121700 0.603200 O\n0.190300 0.481500 0.603200 O\n0.412900 0.103200 0.621700 O\n0.708800 0.518500 0.621700 O\n0.087100 0.708800 0.690300 O\n0.103200 0.981500 0.690300 O\n0.690300 0.087100 0.708800 O\n0.518500 0.621700 0.708800 O\n0.412900 0.809700 0.791200 O\n0.878300 0.981500 0.791200 O\n0.518500 0.396800 0.809700 O\n0.791200 0.412900 0.809700 O\n0.396800 0.087100 0.878300 O\n0.981500 0.791200 0.878300 O\n0.018500 0.309700 0.896800 O\n0.378300 0.587100 0.896800 O\n0.291200 0.309700 0.912900 O\n0.121700 0.603200 0.912900 O\n0.690300 0.103200 0.981500 O\n0.791200 0.878300 0.981500 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"Cr",
"O",
"Si"
],
"chemical_system": "Ba-Cr-O-Si",
"density": 4.143588266767254,
"density_atomic": 0.06299561500103859,
"volume": 1269.9296609562596,
"volume_molar": 9.55961896697209,
"formula_full": "Ba12 Cr8 Si12 O48",
"formula_reduced": "Ba3Cr2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.87284138670318,
"spacegroup": 230
},
{
"id": "oqmd-1282745",
"created_at": "2022-09-04T15:42:36.510825Z",
"updated_at": "2022-09-04T15:42:36.510855Z",
"structure_string": "Na12 Li12 B8 F48\n1.0\n-5.513347 5.513347 5.513347\n5.513347 -5.513347 5.513347\n5.513347 5.513347 -5.513347\nB F Li Na\n8 48 12 12\ndirect\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.000000 B\n0.000000 0.500000 0.000000 B\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.500000 0.500000 B\n0.500000 0.500000 0.500000 B\n0.197607 0.110087 0.022521 F\n0.324913 0.912433 0.022521 F\n0.697607 0.675086 0.087519 F\n0.889912 0.412433 0.087520 F\n0.977479 0.675087 0.087567 F\n0.610087 0.412481 0.087567 F\n0.022521 0.197607 0.110087 F\n0.587567 0.912480 0.110088 F\n0.477479 0.587567 0.175086 F\n0.197609 0.587520 0.175087 F\n0.110087 0.022521 0.197607 F\n0.587520 0.175087 0.197609 F\n0.477479 0.389912 0.302391 F\n0.324914 0.912481 0.302393 F\n0.912433 0.022521 0.324913 F\n0.912481 0.302393 0.324914 F\n0.302391 0.477479 0.389912 F\n0.587519 0.912433 0.389913 F\n0.824914 0.522521 0.412433 F\n0.087520 0.889912 0.412433 F\n0.824913 0.802391 0.412480 F\n0.087567 0.610087 0.412481 F\n0.389912 0.302391 0.477479 F\n0.587567 0.175086 0.477479 F\n0.412433 0.824914 0.522521 F\n0.610088 0.697609 0.522521 F\n0.912433 0.389913 0.587519 F\n0.175087 0.197609 0.587520 F\n0.912480 0.110088 0.587567 F\n0.175086 0.477479 0.587567 F\n0.412481 0.087567 0.610087 F\n0.697609 0.522521 0.610088 F\n0.087519 0.697607 0.675086 F\n0.087567 0.977479 0.675087 F\n0.675086 0.087519 0.697607 F\n0.522521 0.610088 0.697609 F\n0.412480 0.824913 0.802391 F\n0.889913 0.977479 0.802393 F\n0.802391 0.412480 0.824913 F\n0.522521 0.412433 0.824914 F\n0.412433 0.087520 0.889912 F\n0.977479 0.802393 0.889913 F\n0.389913 0.587519 0.912433 F\n0.022521 0.324913 0.912433 F\n0.110088 0.587567 0.912480 F\n0.302393 0.324914 0.912481 F\n0.675087 0.087567 0.977479 F\n0.802393 0.889913 0.977479 F\n0.875000 0.250000 0.125000 Li\n0.750000 0.875000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.625000 0.750000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.750000 0.375000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.375000 0.750000 0.125000 Na\n0.250000 0.375000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.875000 0.625000 0.250000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.250000 0.375000 Na\n0.875000 0.750000 0.625000 Na\n0.250000 0.875000 0.625000 Na\n0.125000 0.375000 0.750000 Na\n0.625000 0.875000 0.750000 Na\n0.750000 0.625000 0.875000 Na\n0.625000 0.250000 0.875000 Na\n",
"nsites": 80,
"nelements": 4,
"elements": [
"B",
"F",
"Li",
"Na"
],
"chemical_system": "B-F-Li-Na",
"density": 3.362859658936036,
"density_atomic": 0.11933944520771782,
"volume": 670.3567279096611,
"volume_molar": 5.046228218606251,
"formula_full": "Na12 Li12 B8 F48",
"formula_reduced": "Na3Li3B2F12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.81685759085641,
"spacegroup": 230
},
{
"id": "oqmd-1350608",
"created_at": "2022-09-04T15:46:58.961949Z",
"updated_at": "2022-09-04T15:46:58.961969Z",
"structure_string": "Dy12 Nb12 Re8 N48\n1.0\n-6.385489 6.385489 6.385489\n6.385489 -6.385489 6.385489\n6.385489 6.385489 -6.385489\nDy N Nb Re\n12 48 12 8\ndirect\n0.250000 0.374999 0.125000 Dy\n0.375000 0.750000 0.125000 Dy\n0.374999 0.125000 0.250000 Dy\n0.874999 0.625000 0.250000 Dy\n0.125000 0.250000 0.374999 Dy\n0.750000 0.125000 0.375000 Dy\n0.875000 0.750000 0.625000 Dy\n0.250000 0.874999 0.625000 Dy\n0.125000 0.375000 0.750000 Dy\n0.625000 0.875000 0.750000 Dy\n0.625000 0.250000 0.874999 Dy\n0.750000 0.625000 0.875000 Dy\n0.325674 0.908467 0.024670 N\n0.198996 0.116203 0.024671 N\n0.698997 0.674326 0.082793 N\n0.883797 0.408468 0.082794 N\n0.975329 0.674325 0.091532 N\n0.616203 0.417207 0.091533 N\n0.591532 0.917206 0.116203 N\n0.024671 0.198996 0.116203 N\n0.198996 0.582793 0.174326 N\n0.475329 0.591533 0.174326 N\n0.582793 0.174326 0.198996 N\n0.116203 0.024671 0.198996 N\n0.475329 0.383798 0.301004 N\n0.325674 0.917207 0.301004 N\n0.908467 0.024670 0.325674 N\n0.917207 0.301004 0.325674 N\n0.582793 0.908468 0.383797 N\n0.301004 0.475329 0.383798 N\n0.825674 0.524671 0.408468 N\n0.082794 0.883797 0.408468 N\n0.825674 0.801003 0.417206 N\n0.091533 0.616203 0.417207 N\n0.591533 0.174326 0.475329 N\n0.383798 0.301004 0.475329 N\n0.616203 0.698996 0.524670 N\n0.408468 0.825674 0.524671 N\n0.174326 0.198996 0.582793 N\n0.908468 0.383797 0.582793 N\n0.917206 0.116203 0.591532 N\n0.174326 0.475329 0.591533 N\n0.698996 0.524670 0.616203 N\n0.417207 0.091533 0.616203 N\n0.091532 0.975329 0.674325 N\n0.082793 0.698997 0.674326 N\n0.524670 0.616203 0.698996 N\n0.674326 0.082793 0.698997 N\n0.417206 0.825674 0.801003 N\n0.883797 0.975329 0.801004 N\n0.801003 0.417206 0.825674 N\n0.524671 0.408468 0.825674 N\n0.408468 0.082794 0.883797 N\n0.975329 0.801004 0.883797 N\n0.024670 0.325674 0.908467 N\n0.383797 0.582793 0.908468 N\n0.116203 0.591532 0.917206 N\n0.301004 0.325674 0.917207 N\n0.674325 0.091532 0.975329 N\n0.801004 0.883797 0.975329 N\n0.750000 0.874999 0.125000 Nb\n0.875000 0.250000 0.125001 Nb\n0.625000 0.375000 0.250000 Nb\n0.125001 0.875000 0.250000 Nb\n0.625000 0.750000 0.374999 Nb\n0.250000 0.625000 0.375000 Nb\n0.375000 0.250000 0.625000 Nb\n0.750000 0.374999 0.625000 Nb\n0.874999 0.125000 0.750000 Nb\n0.374999 0.625000 0.750000 Nb\n0.125000 0.750000 0.874999 Nb\n0.250000 0.125001 0.875000 Nb\n0.000000 0.000000 0.000000 Re\n0.499999 0.000000 0.000000 Re\n0.000000 0.499999 0.000000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.499999 Re\n0.499999 0.499999 0.499999 Re\n0.500000 0.000000 0.500000 Re\n0.000000 0.500000 0.500000 Re\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Dy",
"N",
"Nb",
"Re"
],
"chemical_system": "Dy-N-Nb-Re",
"density": 8.333875445884894,
"density_atomic": 0.07681526132922817,
"volume": 1041.4597127662187,
"volume_molar": 7.839771232684173,
"formula_full": "Dy12 Nb12 Re8 N48",
"formula_reduced": "Dy3Nb3(ReN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.826189707456103,
"spacegroup": 230
},
{
"id": "oqmd-1350637",
"created_at": "2022-09-04T15:46:58.973707Z",
"updated_at": "2022-09-04T15:46:58.973741Z",
"structure_string": "Lu12 Ta12 Mo8 N48\n1.0\n-6.328881 6.328881 6.328881\n6.328881 -6.328881 6.328881\n6.328881 6.328881 -6.328881\nLu Mo N Ta\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Lu\n0.375000 0.750000 0.125000 Lu\n0.375000 0.125000 0.250000 Lu\n0.875000 0.625000 0.250000 Lu\n0.750000 0.125000 0.375000 Lu\n0.125000 0.250000 0.375000 Lu\n0.875000 0.750000 0.625000 Lu\n0.250000 0.875000 0.625000 Lu\n0.125000 0.375000 0.750000 Lu\n0.625000 0.875000 0.750000 Lu\n0.625000 0.250000 0.875000 Lu\n0.750000 0.625000 0.875000 Lu\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.323998 0.910038 0.028853 N\n0.204855 0.118815 0.028853 N\n0.704855 0.676002 0.086040 N\n0.881185 0.410038 0.086040 N\n0.618815 0.413959 0.089961 N\n0.971146 0.676002 0.089961 N\n0.589961 0.913959 0.118815 N\n0.028853 0.204855 0.118815 N\n0.204855 0.586040 0.176002 N\n0.471146 0.589961 0.176002 N\n0.586040 0.176002 0.204855 N\n0.118815 0.028853 0.204855 N\n0.323998 0.913959 0.295145 N\n0.471146 0.381185 0.295145 N\n0.913959 0.295145 0.323998 N\n0.910038 0.028853 0.323998 N\n0.295145 0.471146 0.381185 N\n0.586040 0.910038 0.381185 N\n0.823998 0.528853 0.410038 N\n0.086040 0.881185 0.410038 N\n0.089961 0.618815 0.413959 N\n0.823998 0.795144 0.413959 N\n0.589961 0.176002 0.471146 N\n0.381185 0.295145 0.471146 N\n0.618815 0.704855 0.528853 N\n0.410038 0.823998 0.528853 N\n0.176002 0.204855 0.586040 N\n0.910038 0.381185 0.586040 N\n0.176002 0.471146 0.589961 N\n0.913959 0.118815 0.589961 N\n0.413959 0.089961 0.618815 N\n0.704855 0.528853 0.618815 N\n0.086040 0.704855 0.676002 N\n0.089961 0.971146 0.676002 N\n0.676002 0.086040 0.704855 N\n0.528853 0.618815 0.704855 N\n0.881185 0.971146 0.795144 N\n0.413959 0.823998 0.795144 N\n0.528853 0.410038 0.823998 N\n0.795144 0.413959 0.823998 N\n0.971146 0.795144 0.881185 N\n0.410038 0.086040 0.881185 N\n0.381185 0.586040 0.910038 N\n0.028853 0.323998 0.910038 N\n0.295145 0.323998 0.913959 N\n0.118815 0.589961 0.913959 N\n0.676002 0.089961 0.971146 N\n0.795144 0.881185 0.971146 N\n0.750000 0.875000 0.125000 Ta\n0.875000 0.250000 0.125000 Ta\n0.625000 0.375000 0.250000 Ta\n0.125000 0.875000 0.250000 Ta\n0.625000 0.750000 0.375000 Ta\n0.250000 0.625000 0.375000 Ta\n0.750000 0.375000 0.625000 Ta\n0.375000 0.250000 0.625000 Ta\n0.375000 0.625000 0.750000 Ta\n0.875000 0.125000 0.750000 Ta\n0.250000 0.125000 0.875000 Ta\n0.125000 0.750000 0.875000 Ta\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Lu",
"Mo",
"N",
"Ta"
],
"chemical_system": "Lu-Mo-N-Ta",
"density": 9.352049579820537,
"density_atomic": 0.07889495015530784,
"volume": 1014.0065979193449,
"volume_molar": 7.633113080298773,
"formula_full": "Lu12 Ta12 Mo8 N48",
"formula_reduced": "Lu3Ta3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.993307473081104,
"spacegroup": 230
},
{
"id": "oqmd-1350636",
"created_at": "2022-09-04T15:46:58.875204Z",
"updated_at": "2022-09-04T15:46:58.875232Z",
"structure_string": "La12 Sb12 Mo8 N48\n1.0\n-6.561812 6.561812 6.561812\n6.561812 -6.561812 6.561812\n6.561812 6.561812 -6.561812\nLa Mo N Sb\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 La\n0.375000 0.750000 0.125001 La\n0.375000 0.125000 0.250000 La\n0.875001 0.625000 0.250000 La\n0.125000 0.250000 0.375000 La\n0.750000 0.125001 0.375000 La\n0.875000 0.750000 0.625000 La\n0.250000 0.875001 0.625000 La\n0.125001 0.375000 0.750000 La\n0.625000 0.875000 0.750000 La\n0.750000 0.625000 0.875000 La\n0.625000 0.250000 0.875001 La\n0.000000 0.000000 0.000000 Mo\n0.500001 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500001 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500001 Mo\n0.500001 0.500001 0.500001 Mo\n0.326869 0.910761 0.023282 N\n0.196414 0.112522 0.023283 N\n0.887478 0.410761 0.083891 N\n0.696414 0.673130 0.083891 N\n0.612522 0.416108 0.089239 N\n0.976717 0.673130 0.089239 N\n0.589239 0.916108 0.112522 N\n0.023283 0.196414 0.112522 N\n0.196413 0.583891 0.173131 N\n0.476717 0.589240 0.173131 N\n0.583891 0.173131 0.196413 N\n0.112522 0.023283 0.196414 N\n0.326869 0.916109 0.303587 N\n0.476717 0.387478 0.303587 N\n0.916109 0.303587 0.326869 N\n0.910761 0.023282 0.326869 N\n0.303587 0.476717 0.387478 N\n0.583891 0.910761 0.387478 N\n0.083891 0.887478 0.410761 N\n0.826870 0.523283 0.410762 N\n0.089239 0.612522 0.416108 N\n0.826869 0.803587 0.416108 N\n0.589240 0.173131 0.476717 N\n0.387478 0.303587 0.476717 N\n0.612521 0.696413 0.523282 N\n0.410762 0.826870 0.523283 N\n0.173131 0.196413 0.583891 N\n0.910761 0.387478 0.583891 N\n0.916108 0.112522 0.589239 N\n0.173131 0.476717 0.589240 N\n0.696413 0.523282 0.612521 N\n0.416108 0.089239 0.612522 N\n0.083891 0.696414 0.673130 N\n0.089239 0.976717 0.673130 N\n0.523282 0.612521 0.696413 N\n0.673130 0.083891 0.696414 N\n0.416108 0.826869 0.803587 N\n0.887479 0.976718 0.803587 N\n0.803587 0.416108 0.826869 N\n0.523283 0.410762 0.826870 N\n0.410761 0.083891 0.887478 N\n0.976718 0.803587 0.887479 N\n0.023282 0.326869 0.910761 N\n0.387478 0.583891 0.910761 N\n0.112522 0.589239 0.916108 N\n0.303587 0.326869 0.916109 N\n0.673130 0.089239 0.976717 N\n0.803587 0.887479 0.976718 N\n0.750000 0.875000 0.125000 Sb\n0.875000 0.250000 0.125000 Sb\n0.125000 0.875000 0.250000 Sb\n0.625000 0.375000 0.250000 Sb\n0.625000 0.750000 0.375000 Sb\n0.250000 0.625000 0.375000 Sb\n0.750000 0.375000 0.625000 Sb\n0.375000 0.250000 0.625000 Sb\n0.875000 0.125000 0.750000 Sb\n0.375000 0.625000 0.750000 Sb\n0.250000 0.125000 0.875000 Sb\n0.125000 0.750000 0.875000 Sb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"Mo",
"N",
"Sb"
],
"chemical_system": "La-Mo-N-Sb",
"density": 6.711621026406471,
"density_atomic": 0.07078783752384323,
"volume": 1130.1376450870373,
"volume_molar": 8.507309971111326,
"formula_full": "La12 Sb12 Mo8 N48",
"formula_reduced": "La3Sb3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.384832084706102,
"spacegroup": 230
},
{
"id": "oqmd-1350641",
"created_at": "2022-09-04T15:46:58.932081Z",
"updated_at": "2022-09-04T15:46:58.932111Z",
"structure_string": "Sm12 Re8 Sb12 N48\n1.0\n-6.479123 6.479123 6.479123\n6.479123 -6.479123 6.479123\n6.479123 6.479123 -6.479123\nN Re Sb Sm\n48 8 12 12\ndirect\n0.197318 0.115255 0.027081 N\n0.329762 0.911826 0.027081 N\n0.884745 0.411826 0.082064 N\n0.697319 0.670238 0.082064 N\n0.972919 0.670237 0.088174 N\n0.615255 0.417937 0.088174 N\n0.588174 0.917936 0.115255 N\n0.027081 0.197318 0.115255 N\n0.197318 0.582063 0.170238 N\n0.472919 0.588174 0.170238 N\n0.115255 0.027081 0.197318 N\n0.582063 0.170238 0.197318 N\n0.472919 0.384745 0.302681 N\n0.329763 0.917937 0.302681 N\n0.911826 0.027081 0.329762 N\n0.917937 0.302681 0.329763 N\n0.302681 0.472919 0.384745 N\n0.582063 0.911826 0.384745 N\n0.829763 0.527081 0.411826 N\n0.082064 0.884745 0.411826 N\n0.829762 0.802681 0.417936 N\n0.088174 0.615255 0.417937 N\n0.384745 0.302681 0.472919 N\n0.588174 0.170238 0.472919 N\n0.615255 0.697318 0.527081 N\n0.411826 0.829763 0.527081 N\n0.170238 0.197318 0.582063 N\n0.911826 0.384745 0.582063 N\n0.170238 0.472919 0.588174 N\n0.917936 0.115255 0.588174 N\n0.697318 0.527081 0.615255 N\n0.417937 0.088174 0.615255 N\n0.088174 0.972919 0.670237 N\n0.082064 0.697319 0.670238 N\n0.527081 0.615255 0.697318 N\n0.670238 0.082064 0.697319 N\n0.417936 0.829762 0.802681 N\n0.884745 0.972919 0.802681 N\n0.802681 0.417936 0.829762 N\n0.527081 0.411826 0.829763 N\n0.411826 0.082064 0.884745 N\n0.972919 0.802681 0.884745 N\n0.027081 0.329762 0.911826 N\n0.384745 0.582063 0.911826 N\n0.115255 0.588174 0.917936 N\n0.302681 0.329763 0.917937 N\n0.802681 0.884745 0.972919 N\n0.670237 0.088174 0.972919 N\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.500000 0.000000 0.500000 Re\n0.000000 0.500000 0.500000 Re\n0.500000 0.500000 0.500000 Re\n0.750000 0.875000 0.125000 Sb\n0.875000 0.250000 0.125000 Sb\n0.625000 0.375000 0.250000 Sb\n0.125000 0.875000 0.250000 Sb\n0.625000 0.750000 0.375000 Sb\n0.250000 0.625000 0.375000 Sb\n0.750000 0.375000 0.625000 Sb\n0.375000 0.250000 0.625000 Sb\n0.375000 0.625000 0.750000 Sb\n0.875000 0.125000 0.750000 Sb\n0.250000 0.125000 0.875000 Sb\n0.125000 0.750000 0.875000 Sb\n0.250000 0.375000 0.125000 Sm\n0.375000 0.750000 0.125000 Sm\n0.375000 0.125000 0.250000 Sm\n0.875000 0.625000 0.250000 Sm\n0.750000 0.125000 0.375000 Sm\n0.125000 0.250000 0.375000 Sm\n0.875000 0.750000 0.625000 Sm\n0.250000 0.875000 0.625000 Sm\n0.125000 0.375000 0.750000 Sm\n0.625000 0.875000 0.750000 Sm\n0.625000 0.250000 0.875000 Sm\n0.750000 0.625000 0.875000 Sm\n",
"nsites": 80,
"nelements": 4,
"elements": [
"N",
"Re",
"Sb",
"Sm"
],
"chemical_system": "N-Re-Sb-Sm",
"density": 8.283877551055355,
"density_atomic": 0.07353283693268667,
"volume": 1087.9493208351732,
"volume_molar": 8.189729937269767,
"formula_full": "Sm12 Re8 Sb12 N48",
"formula_reduced": "Sm3Re2(SbN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.282646244706102,
"spacegroup": 230
},
{
"id": "oqmd-1350819",
"created_at": "2022-09-04T15:46:58.880223Z",
"updated_at": "2022-09-04T15:46:58.880252Z",
"structure_string": "Na12 Mn8 In12 F48\n1.0\n-6.481901 6.481901 6.481901\n6.481901 -6.481901 6.481901\n6.481901 6.481901 -6.481901\nF In Mn Na\n48 12 8 12\ndirect\n0.336594 0.935988 0.050983 F\n0.214389 0.114996 0.050983 F\n0.614995 0.400606 0.064012 F\n0.949016 0.663406 0.064012 F\n0.885004 0.435988 0.099394 F\n0.714389 0.663406 0.099394 F\n0.050983 0.214389 0.114996 F\n0.564012 0.900606 0.114996 F\n0.449016 0.564012 0.163406 F\n0.214389 0.599394 0.163406 F\n0.599394 0.163406 0.214389 F\n0.114996 0.050983 0.214389 F\n0.449016 0.385004 0.285611 F\n0.336594 0.900606 0.285611 F\n0.900606 0.285611 0.336594 F\n0.935988 0.050983 0.336594 F\n0.285611 0.449016 0.385004 F\n0.599394 0.935988 0.385004 F\n0.064012 0.614995 0.400606 F\n0.836594 0.785611 0.400606 F\n0.836594 0.550983 0.435988 F\n0.099394 0.885004 0.435988 F\n0.564012 0.163406 0.449016 F\n0.385004 0.285611 0.449016 F\n0.614995 0.714389 0.550983 F\n0.435988 0.836594 0.550983 F\n0.900606 0.114996 0.564012 F\n0.163406 0.449016 0.564012 F\n0.163406 0.214389 0.599394 F\n0.935988 0.385004 0.599394 F\n0.400606 0.064012 0.614995 F\n0.714389 0.550983 0.614995 F\n0.099394 0.714389 0.663406 F\n0.064012 0.949016 0.663406 F\n0.663406 0.099394 0.714389 F\n0.550983 0.614995 0.714389 F\n0.400606 0.836594 0.785611 F\n0.885004 0.949016 0.785611 F\n0.785611 0.400606 0.836594 F\n0.550983 0.435988 0.836594 F\n0.949016 0.785611 0.885004 F\n0.435988 0.099394 0.885004 F\n0.114996 0.564012 0.900606 F\n0.285611 0.336594 0.900606 F\n0.050983 0.336594 0.935988 F\n0.385004 0.599394 0.935988 F\n0.785611 0.885004 0.949016 F\n0.663406 0.064012 0.949016 F\n0.875000 0.250000 0.125000 In\n0.750000 0.875000 0.125000 In\n0.625000 0.375000 0.250000 In\n0.125000 0.875000 0.250000 In\n0.250000 0.625000 0.375000 In\n0.625000 0.750000 0.375000 In\n0.375000 0.250000 0.625000 In\n0.750000 0.375000 0.625000 In\n0.875000 0.125000 0.750000 In\n0.375000 0.625000 0.750000 In\n0.125000 0.750000 0.875000 In\n0.250000 0.125000 0.875000 In\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.375000 0.750000 0.125000 Na\n0.250000 0.375000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.875000 0.625000 0.250000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.250000 0.375000 Na\n0.875000 0.750000 0.625000 Na\n0.250000 0.875000 0.625000 Na\n0.125000 0.375000 0.750000 Na\n0.625000 0.875000 0.750000 Na\n0.625000 0.250000 0.875000 Na\n0.750000 0.625000 0.875000 Na\n",
"nsites": 80,
"nelements": 4,
"elements": [
"F",
"In",
"Mn",
"Na"
],
"chemical_system": "F-In-Mn-Na",
"density": 4.5808268964105645,
"density_atomic": 0.07343833378334479,
"volume": 1089.349334041445,
"volume_molar": 8.200268783012303,
"formula_full": "Na12 Mn8 In12 F48",
"formula_reduced": "Na3Mn2In3F12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.42276527711072,
"spacegroup": 230
},
{
"id": "oqmd-1350804",
"created_at": "2022-09-04T15:46:58.903328Z",
"updated_at": "2022-09-04T15:46:58.903357Z",
"structure_string": "K12 Na12 As8 F48\n1.0\n-6.638549 6.638549 6.638549\n6.638549 -6.638549 6.638549\n6.638549 6.638549 -6.638549\nAs F K Na\n8 48 12 12\ndirect\n0.000000 0.000000 0.000000 As\n0.499999 0.000000 0.000000 As\n0.000000 0.499999 0.000000 As\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.499999 As\n0.499999 0.499999 0.499999 As\n0.500000 0.000000 0.500000 As\n0.000000 0.500000 0.500000 As\n0.197704 0.107051 0.027398 F\n0.329694 0.920347 0.027399 F\n0.972601 0.670306 0.079653 F\n0.607051 0.409347 0.079653 F\n0.892948 0.420347 0.090653 F\n0.697704 0.670306 0.090653 F\n0.027398 0.197704 0.107051 F\n0.579653 0.909347 0.107052 F\n0.197705 0.590653 0.170306 F\n0.472601 0.579652 0.170306 F\n0.107051 0.027398 0.197704 F\n0.590653 0.170306 0.197705 F\n0.472601 0.392948 0.302295 F\n0.329694 0.909346 0.302295 F\n0.920347 0.027399 0.329694 F\n0.909346 0.302295 0.329694 F\n0.302295 0.472601 0.392948 F\n0.590653 0.920346 0.392948 F\n0.079653 0.607051 0.409347 F\n0.829694 0.802295 0.409347 F\n0.829693 0.527398 0.420346 F\n0.090653 0.892948 0.420347 F\n0.392948 0.302295 0.472601 F\n0.579652 0.170306 0.472601 F\n0.420346 0.829693 0.527398 F\n0.607052 0.697705 0.527399 F\n0.170306 0.472601 0.579652 F\n0.909347 0.107052 0.579653 F\n0.170306 0.197705 0.590653 F\n0.920346 0.392948 0.590653 F\n0.409347 0.079653 0.607051 F\n0.697705 0.527399 0.607052 F\n0.090653 0.697704 0.670306 F\n0.079653 0.972601 0.670306 F\n0.670306 0.090653 0.697704 F\n0.527399 0.607052 0.697705 F\n0.892947 0.972600 0.802294 F\n0.409347 0.829694 0.802295 F\n0.527398 0.420346 0.829693 F\n0.802295 0.409347 0.829694 F\n0.972600 0.802294 0.892947 F\n0.420347 0.090653 0.892948 F\n0.302295 0.329694 0.909346 F\n0.107052 0.579653 0.909347 F\n0.392948 0.590653 0.920346 F\n0.027399 0.329694 0.920347 F\n0.802294 0.892947 0.972600 F\n0.670306 0.079653 0.972601 F\n0.375000 0.750000 0.124999 K\n0.250000 0.375000 0.125000 K\n0.375000 0.125000 0.250000 K\n0.875000 0.625000 0.250000 K\n0.750000 0.124999 0.375000 K\n0.125000 0.250000 0.375000 K\n0.875000 0.750000 0.625000 K\n0.250000 0.875000 0.625000 K\n0.124999 0.375000 0.750000 K\n0.625000 0.875000 0.750000 K\n0.625000 0.250000 0.875000 K\n0.750000 0.625000 0.875000 K\n0.875000 0.250000 0.125000 Na\n0.750000 0.875000 0.125000 Na\n0.625000 0.375000 0.250000 Na\n0.125000 0.875000 0.250000 Na\n0.250000 0.625000 0.375000 Na\n0.625000 0.750000 0.375000 Na\n0.375000 0.250000 0.625000 Na\n0.750000 0.375000 0.625000 Na\n0.875000 0.125000 0.750000 Na\n0.375000 0.625000 0.750000 Na\n0.250000 0.125000 0.875000 Na\n0.125000 0.750000 0.875000 Na\n",
"nsites": 80,
"nelements": 4,
"elements": [
"As",
"F",
"K",
"Na"
],
"chemical_system": "As-F-K-Na",
"density": 3.201670632581319,
"density_atomic": 0.06836132946128666,
"volume": 1170.252255630932,
"volume_molar": 8.80927976014622,
"formula_full": "K12 Na12 As8 F48",
"formula_reduced": "K3Na3As2F12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.72015153673141,
"spacegroup": 230
},
{
"id": "oqmd-1350650",
"created_at": "2022-09-04T15:46:58.958341Z",
"updated_at": "2022-09-04T15:46:58.958374Z",
"structure_string": "Er12 Ta12 W8 N48\n1.0\n-6.371674 6.371674 6.371674\n6.371674 -6.371674 6.371674\n6.371674 6.371674 -6.371674\nEr N Ta W\n12 48 12 8\ndirect\n0.250000 0.375000 0.125000 Er\n0.375000 0.750000 0.125000 Er\n0.375000 0.125000 0.250000 Er\n0.875000 0.625000 0.250000 Er\n0.750000 0.125000 0.375000 Er\n0.125000 0.250000 0.375000 Er\n0.250000 0.875000 0.625000 Er\n0.875000 0.750000 0.625001 Er\n0.125000 0.375000 0.750000 Er\n0.625001 0.875000 0.750000 Er\n0.625000 0.250000 0.875000 Er\n0.750000 0.625001 0.875000 Er\n0.324270 0.907896 0.025857 N\n0.201588 0.117961 0.025858 N\n0.701587 0.675729 0.083626 N\n0.882039 0.407897 0.083626 N\n0.974142 0.675729 0.092103 N\n0.617961 0.416373 0.092103 N\n0.592103 0.916373 0.117960 N\n0.025858 0.201588 0.117961 N\n0.474142 0.592103 0.175729 N\n0.201587 0.583626 0.175729 N\n0.583626 0.175729 0.201587 N\n0.117961 0.025858 0.201588 N\n0.474142 0.382039 0.298413 N\n0.324270 0.916374 0.298413 N\n0.907896 0.025857 0.324270 N\n0.916374 0.298413 0.324270 N\n0.298413 0.474142 0.382039 N\n0.583626 0.907897 0.382039 N\n0.083626 0.882039 0.407897 N\n0.824271 0.525858 0.407898 N\n0.092103 0.617961 0.416373 N\n0.824270 0.798413 0.416373 N\n0.592103 0.175729 0.474142 N\n0.382039 0.298413 0.474142 N\n0.617960 0.701586 0.525857 N\n0.407898 0.824271 0.525858 N\n0.175729 0.201587 0.583626 N\n0.907897 0.382039 0.583626 N\n0.916373 0.117960 0.592103 N\n0.175729 0.474142 0.592103 N\n0.701586 0.525857 0.617960 N\n0.416373 0.092103 0.617961 N\n0.083626 0.701587 0.675729 N\n0.092103 0.974142 0.675729 N\n0.525857 0.617960 0.701586 N\n0.675729 0.083626 0.701587 N\n0.416373 0.824270 0.798413 N\n0.882040 0.974143 0.798413 N\n0.798413 0.416373 0.824270 N\n0.525858 0.407898 0.824271 N\n0.407897 0.083626 0.882039 N\n0.974143 0.798413 0.882040 N\n0.025857 0.324270 0.907896 N\n0.382039 0.583626 0.907897 N\n0.117960 0.592103 0.916373 N\n0.298413 0.324270 0.916374 N\n0.675729 0.092103 0.974142 N\n0.798413 0.882040 0.974143 N\n0.875000 0.249999 0.125000 Ta\n0.750000 0.875000 0.125000 Ta\n0.125000 0.875000 0.249999 Ta\n0.625001 0.375000 0.250000 Ta\n0.250000 0.625001 0.375000 Ta\n0.625000 0.750000 0.375000 Ta\n0.750000 0.375000 0.625000 Ta\n0.375000 0.250000 0.625001 Ta\n0.375000 0.625000 0.750000 Ta\n0.875000 0.125000 0.750000 Ta\n0.249999 0.125000 0.875000 Ta\n0.125000 0.750000 0.875000 Ta\n0.000000 0.000000 0.000000 W\n0.500001 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500001 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.500001 W\n0.500001 0.500001 0.500001 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Er",
"N",
"Ta",
"W"
],
"chemical_system": "Er-N-Ta-W",
"density": 10.144958289607718,
"density_atomic": 0.07731599569868218,
"volume": 1034.7147349919412,
"volume_molar": 7.788997225709459,
"formula_full": "Er12 Ta12 W8 N48",
"formula_reduced": "Er3Ta3(WN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.1168104347061,
"spacegroup": 230
},
{
"id": "oqmd-1282719",
"created_at": "2022-09-04T15:42:36.543467Z",
"updated_at": "2022-09-04T15:42:36.543491Z",
"structure_string": "Mg12 Al8 Ge12 O48\n1.0\n8.228401 4.750669 3.359231\n-8.228401 4.750669 3.359231\n0.000000 -9.501339 3.359231\nAl Ge Mg O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.875000 0.250000 0.125000 Ge\n0.750000 0.875000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.125000 0.875000 0.250000 Ge\n0.250000 0.625000 0.375000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.750000 0.375000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.625000 0.750000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.250000 0.375000 0.125000 Mg\n0.375000 0.750000 0.125000 Mg\n0.875000 0.625000 0.250000 Mg\n0.375000 0.125000 0.250000 Mg\n0.750000 0.125000 0.375000 Mg\n0.125000 0.250000 0.375000 Mg\n0.875000 0.750000 0.625000 Mg\n0.250000 0.875000 0.625000 Mg\n0.625000 0.875000 0.750000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.205304 0.120773 0.019620 O\n0.314316 0.898846 0.019620 O\n0.879226 0.398846 0.084530 O\n0.705304 0.685684 0.084530 O\n0.620773 0.415470 0.101154 O\n0.980380 0.685684 0.101154 O\n0.019620 0.205304 0.120773 O\n0.601154 0.915470 0.120774 O\n0.205304 0.584530 0.185683 O\n0.480380 0.601153 0.185684 O\n0.584530 0.185683 0.205304 O\n0.120773 0.019620 0.205304 O\n0.314316 0.915470 0.294696 O\n0.480380 0.379226 0.294697 O\n0.915470 0.294696 0.314316 O\n0.898846 0.019620 0.314316 O\n0.294697 0.480380 0.379226 O\n0.584530 0.898846 0.379227 O\n0.084530 0.879226 0.398846 O\n0.814316 0.519620 0.398847 O\n0.101154 0.620773 0.415470 O\n0.814317 0.794696 0.415470 O\n0.379226 0.294697 0.480380 O\n0.601153 0.185684 0.480380 O\n0.398847 0.814316 0.519620 O\n0.620774 0.705303 0.519620 O\n0.185683 0.205304 0.584530 O\n0.898846 0.379227 0.584530 O\n0.185684 0.480380 0.601153 O\n0.915470 0.120774 0.601154 O\n0.415470 0.101154 0.620773 O\n0.705303 0.519620 0.620774 O\n0.101154 0.980380 0.685684 O\n0.084530 0.705304 0.685684 O\n0.519620 0.620774 0.705303 O\n0.685684 0.084530 0.705304 O\n0.879227 0.980380 0.794696 O\n0.415470 0.814317 0.794696 O\n0.519620 0.398847 0.814316 O\n0.794696 0.415470 0.814317 O\n0.398846 0.084530 0.879226 O\n0.980380 0.794696 0.879227 O\n0.019620 0.314316 0.898846 O\n0.379227 0.584530 0.898846 O\n0.294696 0.314316 0.915470 O\n0.120774 0.601154 0.915470 O\n0.685684 0.101154 0.980380 O\n0.794696 0.879227 0.980380 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Ge",
"Mg",
"O"
],
"chemical_system": "Al-Ge-Mg-O",
"density": 4.525356983536122,
"density_atomic": 0.10153800264145532,
"volume": 787.8823486659574,
"volume_molar": 5.930923007482241,
"formula_full": "Mg12 Al8 Ge12 O48",
"formula_reduced": "Mg3Al2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.57811269477725,
"spacegroup": 230
}
]
}