HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=1763",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=1761",
"results": [
{
"id": "mp-1038118",
"created_at": "2022-09-04T14:48:05.586485Z",
"structure_string": "Ca1 Mg30 Sn1 O32\n1.0\n8.624612 0.000000 0.000000\n0.000000 8.624612 0.000000\n0.000000 0.000000 8.675413\nCa Mg Sn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257348 0.248776 Mg\n0.000000 0.257348 0.751224 Mg\n0.000000 0.742652 0.248776 Mg\n0.000000 0.742652 0.751224 Mg\n0.500000 0.250672 0.249921 Mg\n0.500000 0.250672 0.750079 Mg\n0.500000 0.749328 0.249921 Mg\n0.500000 0.749328 0.750079 Mg\n0.257348 0.000000 0.248776 Mg\n0.257348 0.000000 0.751224 Mg\n0.250672 0.500000 0.249921 Mg\n0.250672 0.500000 0.750079 Mg\n0.742652 0.000000 0.248776 Mg\n0.742652 0.000000 0.751224 Mg\n0.749328 0.500000 0.249921 Mg\n0.749328 0.500000 0.750079 Mg\n0.253211 0.253211 0.000000 Mg\n0.254313 0.254313 0.500000 Mg\n0.253211 0.746789 0.000000 Mg\n0.254313 0.745687 0.500000 Mg\n0.746789 0.253211 0.000000 Mg\n0.745687 0.254313 0.500000 Mg\n0.746789 0.746789 0.000000 Mg\n0.745687 0.745687 0.500000 Mg\n0.000000 0.000000 0.500000 Sn\n0.263811 0.000000 0.000000 O\n0.271561 0.000000 0.500000 O\n0.252722 0.500000 0.000000 O\n0.253741 0.500000 0.500000 O\n0.736189 0.000000 0.000000 O\n0.728439 0.000000 0.500000 O\n0.747278 0.500000 0.000000 O\n0.746259 0.500000 0.500000 O\n0.249633 0.249633 0.250104 O\n0.249633 0.249633 0.749896 O\n0.249633 0.750367 0.250104 O\n0.249633 0.750367 0.749896 O\n0.750367 0.249633 0.250104 O\n0.750367 0.249633 0.749896 O\n0.750367 0.750367 0.250104 O\n0.750367 0.750367 0.749896 O\n0.000000 0.000000 0.244185 O\n0.000000 0.000000 0.755815 O\n0.000000 0.500000 0.248433 O\n0.000000 0.500000 0.751567 O\n0.500000 0.000000 0.248433 O\n0.500000 0.000000 0.751567 O\n0.500000 0.500000 0.249520 O\n0.500000 0.500000 0.750480 O\n0.000000 0.263811 0.000000 O\n0.000000 0.271561 0.500000 O\n0.000000 0.736189 0.000000 O\n0.000000 0.728439 0.500000 O\n0.500000 0.252722 0.000000 O\n0.500000 0.253741 0.500000 O\n0.500000 0.747278 0.000000 O\n0.500000 0.746259 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Sn",
"O"
],
"chemical_system": "Ca-Mg-O-Sn",
"density": 3.602323006433816,
"density_atomic": 0.0991769349604115,
"volume": 645.3113319699476,
"volume_molar": 6.0721182424158,
"formula_full": "Ca1 Mg30 Sn1 O32",
"formula_reduced": "CaMg30SnO32",
"formula_anonymous": "ABC30D32",
"energy": -400.91621943,
"energy_per_atom": -6.26431592859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.93221943,
"band_gap": 1.3921,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.960000Z",
"spacegroup": 123
},
{
"id": "mp-1038408",
"created_at": "2022-09-04T14:47:58.190610Z",
"structure_string": "Mg30 Al1 V1 O32\n1.0\n8.553516 0.000000 0.000000\n0.000000 8.553516 0.000000\n0.000000 0.000000 8.531271\nMg Al V O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251267 0.000000 0.250200 Mg\n0.251267 0.000000 0.749800 Mg\n0.748733 0.000000 0.250200 Mg\n0.748733 0.000000 0.749800 Mg\n0.250774 0.500000 0.250402 Mg\n0.250774 0.500000 0.749598 Mg\n0.749226 0.500000 0.250402 Mg\n0.749226 0.500000 0.749598 Mg\n0.000000 0.251267 0.250200 Mg\n0.000000 0.251267 0.749800 Mg\n0.500000 0.250774 0.250402 Mg\n0.500000 0.250774 0.749598 Mg\n0.000000 0.748733 0.250200 Mg\n0.000000 0.748733 0.749800 Mg\n0.500000 0.749226 0.250402 Mg\n0.500000 0.749226 0.749598 Mg\n0.250920 0.250920 0.000000 Mg\n0.251025 0.251025 0.500000 Mg\n0.749080 0.250920 0.000000 Mg\n0.748975 0.251025 0.500000 Mg\n0.250920 0.749080 0.000000 Mg\n0.251025 0.748975 0.500000 Mg\n0.749080 0.749080 0.000000 Mg\n0.748975 0.748975 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 V\n0.000000 0.235247 0.000000 O\n0.000000 0.253836 0.500000 O\n0.500000 0.248070 0.000000 O\n0.500000 0.249784 0.500000 O\n0.000000 0.764753 0.000000 O\n0.000000 0.746164 0.500000 O\n0.500000 0.751930 0.000000 O\n0.500000 0.750216 0.500000 O\n0.249744 0.249744 0.249511 O\n0.249744 0.249744 0.750489 O\n0.750256 0.249744 0.249511 O\n0.750256 0.249744 0.750489 O\n0.249744 0.750256 0.249511 O\n0.249744 0.750256 0.750489 O\n0.750256 0.750256 0.249511 O\n0.750256 0.750256 0.750489 O\n0.000000 0.000000 0.231810 O\n0.000000 0.000000 0.768190 O\n0.500000 0.000000 0.247099 O\n0.500000 0.000000 0.752901 O\n0.000000 0.500000 0.247099 O\n0.000000 0.500000 0.752901 O\n0.500000 0.500000 0.249037 O\n0.500000 0.500000 0.750963 O\n0.235247 0.000000 0.000000 O\n0.253836 0.000000 0.500000 O\n0.764753 0.000000 0.000000 O\n0.746164 0.000000 0.500000 O\n0.248070 0.500000 0.000000 O\n0.249784 0.500000 0.500000 O\n0.751930 0.500000 0.000000 O\n0.750216 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Al",
"V",
"O"
],
"chemical_system": "Al-Mg-O-V",
"density": 3.509203368919888,
"density_atomic": 0.10253612294259472,
"volume": 624.1702744683517,
"volume_molar": 5.873189454775388,
"formula_full": "Mg30 Al1 V1 O32",
"formula_reduced": "Mg30AlVO32",
"formula_anonymous": "ABC30D32",
"energy": -410.21100314,
"energy_per_atom": -6.4095469240625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.52700314,
"band_gap": 0.2393,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1434872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.987000Z",
"spacegroup": 123
},
{
"id": "mp-1038339",
"created_at": "2022-09-04T14:46:52.411375Z",
"structure_string": "Mg30 Al1 V1 O32\n1.0\n8.541666 0.000000 0.000000\n0.000000 8.541666 0.000000\n0.000000 0.000000 8.543427\nMg Al V O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250421 0.250421 0.000000 Mg\n0.250421 0.749579 0.000000 Mg\n0.749579 0.250421 0.000000 Mg\n0.749579 0.749579 0.000000 Mg\n0.250566 0.250566 0.500000 Mg\n0.250566 0.749434 0.500000 Mg\n0.749434 0.250566 0.500000 Mg\n0.749434 0.749434 0.500000 Mg\n0.000000 0.250812 0.250739 Mg\n0.000000 0.749188 0.250739 Mg\n0.500000 0.250104 0.250978 Mg\n0.500000 0.749896 0.250978 Mg\n0.000000 0.250812 0.749261 Mg\n0.000000 0.749188 0.749261 Mg\n0.500000 0.250104 0.749022 Mg\n0.500000 0.749896 0.749022 Mg\n0.250812 0.000000 0.250739 Mg\n0.250104 0.500000 0.250978 Mg\n0.749188 0.000000 0.250739 Mg\n0.749896 0.500000 0.250978 Mg\n0.250812 0.000000 0.749261 Mg\n0.250104 0.500000 0.749022 Mg\n0.749188 0.000000 0.749261 Mg\n0.749896 0.500000 0.749022 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.234807 O\n0.000000 0.500000 0.248045 O\n0.500000 0.000000 0.248045 O\n0.500000 0.500000 0.254550 O\n0.000000 0.000000 0.765193 O\n0.000000 0.500000 0.751955 O\n0.500000 0.000000 0.751955 O\n0.500000 0.500000 0.745450 O\n0.249846 0.249846 0.249422 O\n0.249846 0.750154 0.249422 O\n0.750154 0.249846 0.249422 O\n0.750154 0.750154 0.249422 O\n0.249846 0.249846 0.750578 O\n0.249846 0.750154 0.750578 O\n0.750154 0.249846 0.750578 O\n0.750154 0.750154 0.750578 O\n0.000000 0.234467 0.000000 O\n0.000000 0.765533 0.000000 O\n0.500000 0.243080 0.000000 O\n0.500000 0.756920 0.000000 O\n0.000000 0.247698 0.500000 O\n0.000000 0.752302 0.500000 O\n0.500000 0.249177 0.500000 O\n0.500000 0.750823 0.500000 O\n0.234467 0.000000 0.000000 O\n0.243080 0.500000 0.000000 O\n0.765533 0.000000 0.000000 O\n0.756920 0.500000 0.000000 O\n0.247698 0.000000 0.500000 O\n0.249177 0.500000 0.500000 O\n0.752302 0.000000 0.500000 O\n0.750823 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Al",
"V",
"O"
],
"chemical_system": "Al-Mg-O-V",
"density": 3.513939951813695,
"density_atomic": 0.10267452211610192,
"volume": 623.3289299134045,
"volume_molar": 5.865272743310463,
"formula_full": "Mg30 Al1 V1 O32",
"formula_reduced": "Mg30AlVO32",
"formula_anonymous": "ABC30D32",
"energy": -410.21106494,
"energy_per_atom": -6.4095478896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.52706494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0814857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.005000Z",
"spacegroup": 123
},
{
"id": "mp-1038524",
"created_at": "2022-09-04T14:46:37.853977Z",
"structure_string": "Hf1 Mg30 W1 O32\n1.0\n8.610201 0.000000 0.000000\n0.000000 8.610201 0.000000\n0.000000 0.000000 8.642009\nHf Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.253968 0.241510 Mg\n0.000000 0.253968 0.758490 Mg\n0.000000 0.746032 0.241510 Mg\n0.000000 0.746032 0.758490 Mg\n0.500000 0.250500 0.248494 Mg\n0.500000 0.250500 0.751506 Mg\n0.500000 0.749500 0.248494 Mg\n0.500000 0.749500 0.751506 Mg\n0.253968 0.000000 0.241510 Mg\n0.253968 0.000000 0.758490 Mg\n0.250500 0.500000 0.248494 Mg\n0.250500 0.500000 0.751506 Mg\n0.746032 0.000000 0.241510 Mg\n0.746032 0.000000 0.758490 Mg\n0.749500 0.500000 0.248494 Mg\n0.749500 0.500000 0.751506 Mg\n0.251691 0.251691 0.000000 Mg\n0.255910 0.255910 0.500000 Mg\n0.251691 0.748309 0.000000 Mg\n0.255910 0.744090 0.500000 Mg\n0.748309 0.251691 0.000000 Mg\n0.744090 0.255910 0.500000 Mg\n0.748309 0.748309 0.000000 Mg\n0.744090 0.744090 0.500000 Mg\n0.000000 0.000000 0.000000 W\n0.267324 0.000000 0.000000 O\n0.247732 0.000000 0.500000 O\n0.251985 0.500000 0.000000 O\n0.249633 0.500000 0.500000 O\n0.732676 0.000000 0.000000 O\n0.752268 0.000000 0.500000 O\n0.748015 0.500000 0.000000 O\n0.750367 0.500000 0.500000 O\n0.249486 0.249486 0.251038 O\n0.249486 0.249486 0.748962 O\n0.249486 0.750514 0.251038 O\n0.249486 0.750514 0.748962 O\n0.750514 0.249486 0.251038 O\n0.750514 0.249486 0.748962 O\n0.750514 0.750514 0.251038 O\n0.750514 0.750514 0.748962 O\n0.000000 0.000000 0.266052 O\n0.000000 0.000000 0.733948 O\n0.000000 0.500000 0.253873 O\n0.000000 0.500000 0.746127 O\n0.500000 0.000000 0.253873 O\n0.500000 0.000000 0.746127 O\n0.500000 0.500000 0.251505 O\n0.500000 0.500000 0.748495 O\n0.000000 0.267324 0.000000 O\n0.000000 0.247732 0.500000 O\n0.000000 0.732676 0.000000 O\n0.000000 0.752268 0.500000 O\n0.500000 0.251985 0.000000 O\n0.500000 0.249633 0.500000 O\n0.500000 0.748015 0.000000 O\n0.500000 0.750367 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"W",
"O"
],
"chemical_system": "Hf-Mg-O-W",
"density": 4.155910158547385,
"density_atomic": 0.099893833515447,
"volume": 640.6801876324369,
"volume_molar": 6.028541050102729,
"formula_full": "Hf1 Mg30 W1 O32",
"formula_reduced": "HfMg30WO32",
"formula_anonymous": "ABC30D32",
"energy": -413.96937416,
"energy_per_atom": -6.46827147125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.54737416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0426589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.513000Z",
"spacegroup": 123
},
{
"id": "mp-1098351",
"created_at": "2022-09-04T14:46:36.769130Z",
"structure_string": "Mg30 Ti1 Si1 O32\n1.0\n8.555634 0.000000 0.000000\n0.000000 8.555634 0.000000\n0.000000 0.000000 8.573950\nMg Ti Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251095 0.250201 Mg\n0.000000 0.251095 0.749799 Mg\n0.000000 0.748905 0.250201 Mg\n0.000000 0.748905 0.749799 Mg\n0.500000 0.249818 0.250503 Mg\n0.500000 0.249818 0.749497 Mg\n0.500000 0.750182 0.250503 Mg\n0.500000 0.750182 0.749497 Mg\n0.251095 0.000000 0.250201 Mg\n0.251095 0.000000 0.749799 Mg\n0.249818 0.500000 0.250503 Mg\n0.249818 0.500000 0.749497 Mg\n0.748905 0.000000 0.250201 Mg\n0.748905 0.000000 0.749799 Mg\n0.750182 0.500000 0.250503 Mg\n0.750182 0.500000 0.749497 Mg\n0.251729 0.251729 0.000000 Mg\n0.250804 0.250804 0.500000 Mg\n0.251729 0.748271 0.000000 Mg\n0.250804 0.749196 0.500000 Mg\n0.748271 0.251729 0.000000 Mg\n0.749196 0.250804 0.500000 Mg\n0.748271 0.748271 0.000000 Mg\n0.749196 0.749196 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Si\n0.253433 0.000000 0.000000 O\n0.262372 0.000000 0.500000 O\n0.250467 0.500000 0.000000 O\n0.251654 0.500000 0.500000 O\n0.746567 0.000000 0.000000 O\n0.737628 0.000000 0.500000 O\n0.749533 0.500000 0.000000 O\n0.748346 0.500000 0.500000 O\n0.249460 0.249460 0.249666 O\n0.249460 0.249460 0.750334 O\n0.249460 0.750540 0.249666 O\n0.249460 0.750540 0.750334 O\n0.750540 0.249460 0.249666 O\n0.750540 0.249460 0.750334 O\n0.750540 0.750540 0.249666 O\n0.750540 0.750540 0.750334 O\n0.000000 0.000000 0.253605 O\n0.000000 0.000000 0.746395 O\n0.000000 0.500000 0.248415 O\n0.000000 0.500000 0.751585 O\n0.500000 0.000000 0.248415 O\n0.500000 0.000000 0.751585 O\n0.500000 0.500000 0.249350 O\n0.500000 0.500000 0.750650 O\n0.000000 0.253433 0.000000 O\n0.000000 0.262372 0.500000 O\n0.000000 0.746567 0.000000 O\n0.000000 0.737628 0.500000 O\n0.500000 0.250467 0.000000 O\n0.500000 0.251654 0.500000 O\n0.500000 0.749533 0.000000 O\n0.500000 0.748346 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.484793104202651,
"density_atomic": 0.10197521557028562,
"volume": 627.6034783754735,
"volume_molar": 5.905494512879247,
"formula_full": "Mg30 Ti1 Si1 O32",
"formula_reduced": "Mg30TiSiO32",
"formula_anonymous": "ABC30D32",
"energy": -407.56410991,
"energy_per_atom": -6.36818921734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.58010991,
"band_gap": 0.1348000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0048855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.003000Z",
"spacegroup": 123
},
{
"id": "mp-1037200",
"created_at": "2022-09-04T14:47:09.025618Z",
"structure_string": "Y1 Mg30 Nb1 O32\n1.0\n8.624497 0.000000 0.000000\n0.000000 8.624497 0.000000\n0.000000 0.000000 8.661978\nY Mg Nb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257155 0.254475 Mg\n0.000000 0.257155 0.745525 Mg\n0.000000 0.742845 0.254475 Mg\n0.000000 0.742845 0.745525 Mg\n0.500000 0.250774 0.250803 Mg\n0.500000 0.250774 0.749197 Mg\n0.500000 0.749226 0.250803 Mg\n0.500000 0.749226 0.749197 Mg\n0.257155 0.000000 0.254475 Mg\n0.257155 0.000000 0.745525 Mg\n0.250774 0.500000 0.250803 Mg\n0.250774 0.500000 0.749197 Mg\n0.742845 0.000000 0.254475 Mg\n0.742845 0.000000 0.745525 Mg\n0.749226 0.500000 0.250803 Mg\n0.749226 0.500000 0.749197 Mg\n0.256021 0.256021 0.000000 Mg\n0.252189 0.252189 0.500000 Mg\n0.256021 0.743979 0.000000 Mg\n0.252189 0.747811 0.500000 Mg\n0.743979 0.256021 0.000000 Mg\n0.747811 0.252189 0.500000 Mg\n0.743979 0.743979 0.000000 Mg\n0.747811 0.747811 0.500000 Mg\n0.000000 0.000000 0.500000 Nb\n0.261452 0.000000 0.000000 O\n0.263798 0.000000 0.500000 O\n0.251827 0.500000 0.000000 O\n0.251759 0.500000 0.500000 O\n0.738548 0.000000 0.000000 O\n0.736202 0.000000 0.500000 O\n0.748173 0.500000 0.000000 O\n0.748241 0.500000 0.500000 O\n0.249495 0.249495 0.249335 O\n0.249495 0.249495 0.750665 O\n0.249495 0.750505 0.249335 O\n0.249495 0.750505 0.750665 O\n0.750505 0.249495 0.249335 O\n0.750505 0.249495 0.750665 O\n0.750505 0.750505 0.249335 O\n0.750505 0.750505 0.750665 O\n0.000000 0.000000 0.249504 O\n0.000000 0.000000 0.750496 O\n0.000000 0.500000 0.249558 O\n0.000000 0.500000 0.750442 O\n0.500000 0.000000 0.249558 O\n0.500000 0.000000 0.750442 O\n0.500000 0.500000 0.249447 O\n0.500000 0.500000 0.750553 O\n0.000000 0.261452 0.000000 O\n0.000000 0.263798 0.500000 O\n0.000000 0.738548 0.000000 O\n0.000000 0.736202 0.500000 O\n0.500000 0.251827 0.000000 O\n0.500000 0.251759 0.500000 O\n0.500000 0.748173 0.000000 O\n0.500000 0.748241 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O-Y",
"density": 3.667346818955256,
"density_atomic": 0.09933341049469951,
"volume": 644.2948015301969,
"volume_molar": 6.062553102736108,
"formula_full": "Y1 Mg30 Nb1 O32",
"formula_reduced": "YMg30NbO32",
"formula_anonymous": "ABC30D32",
"energy": -411.60985053,
"energy_per_atom": -6.43140391453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.62585053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.067688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.092000Z",
"spacegroup": 123
},
{
"id": "mp-1037601",
"created_at": "2022-09-04T14:47:09.071193Z",
"structure_string": "Ba1 Mg30 Zn1 O32\n1.0\n8.659412 0.000000 0.000000\n0.000000 8.659412 0.000000\n0.000000 0.000000 8.664588\nBa Mg Zn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.242577 0.242577 0.000000 Mg\n0.242577 0.757423 0.000000 Mg\n0.757423 0.242577 0.000000 Mg\n0.757423 0.757423 0.000000 Mg\n0.249297 0.249297 0.500000 Mg\n0.249297 0.750703 0.500000 Mg\n0.750703 0.249297 0.500000 Mg\n0.750703 0.750703 0.500000 Mg\n0.000000 0.249321 0.250731 Mg\n0.000000 0.750679 0.250731 Mg\n0.500000 0.242535 0.257311 Mg\n0.500000 0.757465 0.257311 Mg\n0.000000 0.249321 0.749269 Mg\n0.000000 0.750679 0.749269 Mg\n0.500000 0.242535 0.742689 Mg\n0.500000 0.757465 0.742689 Mg\n0.249321 0.000000 0.250731 Mg\n0.242535 0.500000 0.257311 Mg\n0.750679 0.000000 0.250731 Mg\n0.757465 0.500000 0.257311 Mg\n0.249321 0.000000 0.749269 Mg\n0.242535 0.500000 0.742689 Mg\n0.750679 0.000000 0.749269 Mg\n0.757465 0.500000 0.742689 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.255157 O\n0.000000 0.500000 0.255993 O\n0.500000 0.000000 0.255993 O\n0.500000 0.500000 0.278848 O\n0.000000 0.000000 0.744843 O\n0.000000 0.500000 0.744007 O\n0.500000 0.000000 0.744007 O\n0.500000 0.500000 0.721152 O\n0.250347 0.250347 0.249151 O\n0.250347 0.749653 0.249151 O\n0.749653 0.250347 0.249151 O\n0.749653 0.749653 0.249151 O\n0.250347 0.250347 0.750849 O\n0.250347 0.749653 0.750849 O\n0.749653 0.250347 0.750849 O\n0.749653 0.749653 0.750849 O\n0.000000 0.247483 0.000000 O\n0.000000 0.752517 0.000000 O\n0.500000 0.221225 0.000000 O\n0.500000 0.778775 0.000000 O\n0.000000 0.248993 0.500000 O\n0.000000 0.751007 0.500000 O\n0.500000 0.244202 0.500000 O\n0.500000 0.755798 0.500000 O\n0.247483 0.000000 0.000000 O\n0.221225 0.500000 0.000000 O\n0.752517 0.000000 0.000000 O\n0.778775 0.500000 0.000000 O\n0.248993 0.000000 0.500000 O\n0.244202 0.500000 0.500000 O\n0.751007 0.000000 0.500000 O\n0.755798 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Zn",
"O"
],
"chemical_system": "Ba-Mg-O-Zn",
"density": 3.6902135971926557,
"density_atomic": 0.0985043139965649,
"volume": 649.7177372580032,
"volume_molar": 6.113580731306863,
"formula_full": "Ba1 Mg30 Zn1 O32",
"formula_reduced": "BaMg30ZnO32",
"formula_anonymous": "ABC30D32",
"energy": -396.76356248,
"energy_per_atom": -6.19943066375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.77956248,
"band_gap": 3.6403,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.348000Z",
"spacegroup": 123
},
{
"id": "mp-1037229",
"created_at": "2022-09-04T14:47:08.409805Z",
"structure_string": "Y1 Mg30 C1 O32\n1.0\n8.616179 0.000000 0.000000\n0.000000 8.616179 0.000000\n0.000000 0.000000 8.527198\nY Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260589 0.260589 0.000000 Mg\n0.739411 0.260589 0.000000 Mg\n0.260589 0.739411 0.000000 Mg\n0.739411 0.739411 0.000000 Mg\n0.251669 0.251669 0.500000 Mg\n0.748331 0.251669 0.500000 Mg\n0.251669 0.748331 0.500000 Mg\n0.748331 0.748331 0.500000 Mg\n0.257546 0.000000 0.254962 Mg\n0.742454 0.000000 0.254962 Mg\n0.252820 0.500000 0.246800 Mg\n0.747180 0.500000 0.246800 Mg\n0.257546 0.000000 0.745038 Mg\n0.742454 0.000000 0.745038 Mg\n0.252820 0.500000 0.753200 Mg\n0.747180 0.500000 0.753200 Mg\n0.000000 0.257546 0.254962 Mg\n0.500000 0.252820 0.246800 Mg\n0.000000 0.742454 0.254962 Mg\n0.500000 0.747180 0.246800 Mg\n0.000000 0.257546 0.745038 Mg\n0.500000 0.252820 0.753200 Mg\n0.000000 0.742454 0.745038 Mg\n0.500000 0.747180 0.753200 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.260166 O\n0.500000 0.000000 0.254654 O\n0.000000 0.500000 0.254654 O\n0.500000 0.500000 0.255782 O\n0.000000 0.000000 0.739834 O\n0.500000 0.000000 0.745346 O\n0.000000 0.500000 0.745346 O\n0.500000 0.500000 0.744218 O\n0.249809 0.249809 0.249234 O\n0.750191 0.249809 0.249234 O\n0.249809 0.750191 0.249234 O\n0.750191 0.750191 0.249234 O\n0.249809 0.249809 0.750766 O\n0.750191 0.249809 0.750766 O\n0.249809 0.750191 0.750766 O\n0.750191 0.750191 0.750766 O\n0.257173 0.000000 0.000000 O\n0.742827 0.000000 0.000000 O\n0.231345 0.500000 0.000000 O\n0.768655 0.500000 0.000000 O\n0.250545 0.000000 0.500000 O\n0.749455 0.000000 0.500000 O\n0.250061 0.500000 0.500000 O\n0.749939 0.500000 0.500000 O\n0.000000 0.257173 0.000000 O\n0.500000 0.231345 0.000000 O\n0.000000 0.742827 0.000000 O\n0.500000 0.768655 0.000000 O\n0.000000 0.250545 0.500000 O\n0.500000 0.250061 0.500000 O\n0.000000 0.749455 0.500000 O\n0.500000 0.749939 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Y",
"density": 3.5203120593579085,
"density_atomic": 0.10109838105681741,
"volume": 633.0467345865006,
"volume_molar": 5.956713348966042,
"formula_full": "Y1 Mg30 C1 O32",
"formula_reduced": "YMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -406.46520565,
"energy_per_atom": -6.35101883828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.48120565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.175000Z",
"spacegroup": 123
},
{
"id": "mp-1037085",
"created_at": "2022-09-04T14:47:05.277934Z",
"structure_string": "Li1 Mg30 Co1 O32\n1.0\n8.501903 0.000000 0.000000\n0.000000 8.501903 0.000000\n0.000000 0.000000 8.510769\nLi Mg Co O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255165 0.255165 0.000000 Mg\n0.255165 0.744835 0.000000 Mg\n0.744835 0.255165 0.000000 Mg\n0.744835 0.744835 0.000000 Mg\n0.251170 0.251170 0.500000 Mg\n0.251170 0.748830 0.500000 Mg\n0.748830 0.251170 0.500000 Mg\n0.748830 0.748830 0.500000 Mg\n0.000000 0.251456 0.250822 Mg\n0.000000 0.748544 0.250822 Mg\n0.500000 0.253612 0.247177 Mg\n0.500000 0.746388 0.247177 Mg\n0.000000 0.251456 0.749178 Mg\n0.000000 0.748544 0.749178 Mg\n0.500000 0.253612 0.752823 Mg\n0.500000 0.746388 0.752823 Mg\n0.251456 0.000000 0.250822 Mg\n0.253612 0.500000 0.247177 Mg\n0.748544 0.000000 0.250822 Mg\n0.746388 0.500000 0.247177 Mg\n0.251456 0.000000 0.749178 Mg\n0.253612 0.500000 0.752823 Mg\n0.748544 0.000000 0.749178 Mg\n0.746388 0.500000 0.752823 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.247885 O\n0.000000 0.500000 0.249567 O\n0.500000 0.000000 0.249567 O\n0.500000 0.500000 0.255947 O\n0.000000 0.000000 0.752115 O\n0.000000 0.500000 0.750433 O\n0.500000 0.000000 0.750433 O\n0.500000 0.500000 0.744053 O\n0.249179 0.249179 0.249209 O\n0.249179 0.750821 0.249209 O\n0.750821 0.249179 0.249209 O\n0.750821 0.750821 0.249209 O\n0.249179 0.249179 0.750791 O\n0.249179 0.750821 0.750791 O\n0.750821 0.249179 0.750791 O\n0.750821 0.750821 0.750791 O\n0.000000 0.241429 0.000000 O\n0.000000 0.758571 0.000000 O\n0.500000 0.241435 0.000000 O\n0.500000 0.758565 0.000000 O\n0.000000 0.248327 0.500000 O\n0.000000 0.751673 0.500000 O\n0.500000 0.248127 0.500000 O\n0.500000 0.751873 0.500000 O\n0.241429 0.000000 0.000000 O\n0.241435 0.500000 0.000000 O\n0.758571 0.000000 0.000000 O\n0.758565 0.500000 0.000000 O\n0.248327 0.000000 0.500000 O\n0.248127 0.500000 0.500000 O\n0.751673 0.000000 0.500000 O\n0.751873 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Li-Mg-O",
"density": 3.527972980586571,
"density_atomic": 0.10403485819962902,
"volume": 615.1784229588945,
"volume_molar": 5.788579774333248,
"formula_full": "Li1 Mg30 Co1 O32",
"formula_reduced": "LiMg30CoO32",
"formula_anonymous": "ABC30D32",
"energy": -404.63297682,
"energy_per_atom": -6.3223902628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.01097682,
"band_gap": 1.8732,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.358000Z",
"spacegroup": 123
},
{
"id": "mp-1037678",
"created_at": "2022-09-04T14:47:04.412757Z",
"structure_string": "K1 Y1 Mg30 O32\n1.0\n8.622126 0.000000 0.000000\n0.000000 8.622126 0.000000\n0.000000 0.000000 8.717819\nK Y Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257287 0.256295 Mg\n0.000000 0.257287 0.743705 Mg\n0.000000 0.742713 0.256295 Mg\n0.000000 0.742713 0.743705 Mg\n0.500000 0.250673 0.251472 Mg\n0.500000 0.250673 0.748528 Mg\n0.500000 0.749327 0.251472 Mg\n0.500000 0.749327 0.748528 Mg\n0.257287 0.000000 0.256295 Mg\n0.257287 0.000000 0.743705 Mg\n0.250673 0.500000 0.251472 Mg\n0.250673 0.500000 0.748528 Mg\n0.742713 0.000000 0.256295 Mg\n0.742713 0.000000 0.743705 Mg\n0.749327 0.500000 0.251472 Mg\n0.749327 0.500000 0.748528 Mg\n0.256055 0.256055 0.000000 Mg\n0.252080 0.252080 0.500000 Mg\n0.256055 0.743945 0.000000 Mg\n0.252080 0.747920 0.500000 Mg\n0.743945 0.256055 0.000000 Mg\n0.747920 0.252080 0.500000 Mg\n0.743945 0.743945 0.000000 Mg\n0.747920 0.747920 0.500000 Mg\n0.261090 0.000000 0.000000 O\n0.274681 0.000000 0.500000 O\n0.252432 0.500000 0.000000 O\n0.254661 0.500000 0.500000 O\n0.738910 0.000000 0.000000 O\n0.725319 0.000000 0.500000 O\n0.747568 0.500000 0.000000 O\n0.745339 0.500000 0.500000 O\n0.249620 0.249620 0.249478 O\n0.249620 0.249620 0.750522 O\n0.249620 0.750380 0.249478 O\n0.249620 0.750380 0.750522 O\n0.750380 0.249620 0.249478 O\n0.750380 0.249620 0.750522 O\n0.750380 0.750380 0.249478 O\n0.750380 0.750380 0.750522 O\n0.000000 0.000000 0.240837 O\n0.000000 0.000000 0.759163 O\n0.000000 0.500000 0.246115 O\n0.000000 0.500000 0.753885 O\n0.500000 0.000000 0.246115 O\n0.500000 0.000000 0.753885 O\n0.500000 0.500000 0.248393 O\n0.500000 0.500000 0.751607 O\n0.000000 0.261090 0.000000 O\n0.000000 0.274681 0.500000 O\n0.000000 0.738910 0.000000 O\n0.000000 0.725319 0.500000 O\n0.500000 0.252432 0.000000 O\n0.500000 0.254661 0.500000 O\n0.500000 0.747568 0.000000 O\n0.500000 0.745339 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Y",
"Mg",
"O"
],
"chemical_system": "K-Mg-O-Y",
"density": 3.507993468597337,
"density_atomic": 0.09875143056297551,
"volume": 648.0918771013254,
"volume_molar": 6.098282045807505,
"formula_full": "K1 Y1 Mg30 O32",
"formula_reduced": "KYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -404.6921583,
"energy_per_atom": -6.3233149734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.7081583,
"band_gap": 3.4839,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.118000Z",
"spacegroup": 123
},
{
"id": "mp-1038340",
"created_at": "2022-09-04T14:47:05.706875Z",
"structure_string": "Mg30 Al1 Co1 O32\n1.0\n8.501026 0.000000 0.000000\n0.000000 8.501026 0.000000\n0.000000 0.000000 8.497891\nMg Al Co O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254131 0.254131 0.000000 Mg\n0.745869 0.254131 0.000000 Mg\n0.254131 0.745869 0.000000 Mg\n0.745869 0.745869 0.000000 Mg\n0.251332 0.251332 0.500000 Mg\n0.748668 0.251332 0.500000 Mg\n0.251332 0.748668 0.500000 Mg\n0.748668 0.748668 0.500000 Mg\n0.251637 0.000000 0.250168 Mg\n0.748363 0.000000 0.250168 Mg\n0.253461 0.500000 0.247678 Mg\n0.746539 0.500000 0.247678 Mg\n0.251637 0.000000 0.749832 Mg\n0.748363 0.000000 0.749832 Mg\n0.253461 0.500000 0.752322 Mg\n0.746539 0.500000 0.752322 Mg\n0.000000 0.251637 0.250168 Mg\n0.500000 0.253461 0.247678 Mg\n0.000000 0.748363 0.250168 Mg\n0.500000 0.746539 0.247678 Mg\n0.000000 0.251637 0.749832 Mg\n0.500000 0.253461 0.752322 Mg\n0.000000 0.748363 0.749832 Mg\n0.500000 0.746539 0.752322 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.236035 O\n0.500000 0.000000 0.249501 O\n0.000000 0.500000 0.249501 O\n0.500000 0.500000 0.261216 O\n0.000000 0.000000 0.763965 O\n0.500000 0.000000 0.750499 O\n0.000000 0.500000 0.750499 O\n0.500000 0.500000 0.738784 O\n0.249438 0.249438 0.249589 O\n0.750562 0.249438 0.249589 O\n0.249438 0.750562 0.249589 O\n0.750562 0.750562 0.249589 O\n0.249438 0.249438 0.750411 O\n0.750562 0.249438 0.750411 O\n0.249438 0.750562 0.750411 O\n0.750562 0.750562 0.750411 O\n0.232953 0.000000 0.000000 O\n0.767047 0.000000 0.000000 O\n0.235576 0.500000 0.000000 O\n0.764424 0.500000 0.000000 O\n0.246879 0.000000 0.500000 O\n0.753121 0.000000 0.500000 O\n0.247574 0.500000 0.500000 O\n0.752426 0.500000 0.500000 O\n0.000000 0.232953 0.000000 O\n0.500000 0.235576 0.000000 O\n0.000000 0.767047 0.000000 O\n0.500000 0.764424 0.000000 O\n0.000000 0.246879 0.500000 O\n0.500000 0.247574 0.500000 O\n0.000000 0.753121 0.500000 O\n0.500000 0.752426 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Mg-O",
"density": 3.5882366437625266,
"density_atomic": 0.10421401519340528,
"volume": 614.1208539103477,
"volume_molar": 5.778628477967985,
"formula_full": "Mg30 Al1 Co1 O32",
"formula_reduced": "Mg30AlCoO32",
"formula_anonymous": "ABC30D32",
"energy": -408.37086504,
"energy_per_atom": -6.38079476625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.74886504,
"band_gap": 1.1911999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0009242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.116000Z",
"spacegroup": 123
},
{
"id": "mp-1038676",
"created_at": "2022-09-04T14:46:55.539963Z",
"structure_string": "Ba1 Mg30 Nb1 O32\n1.0\n8.687712 0.000000 0.000000\n0.000000 8.687712 0.000000\n0.000000 0.000000 8.673524\nBa Mg Nb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255359 0.255359 0.000000 Mg\n0.744641 0.255359 0.000000 Mg\n0.255359 0.744641 0.000000 Mg\n0.744641 0.744641 0.000000 Mg\n0.250348 0.250348 0.500000 Mg\n0.749652 0.250348 0.500000 Mg\n0.250348 0.749652 0.500000 Mg\n0.749652 0.749652 0.500000 Mg\n0.257334 0.000000 0.257158 Mg\n0.742666 0.000000 0.257158 Mg\n0.248448 0.500000 0.252070 Mg\n0.751552 0.500000 0.252070 Mg\n0.257334 0.000000 0.742842 Mg\n0.742666 0.000000 0.742842 Mg\n0.248448 0.500000 0.747930 Mg\n0.751552 0.500000 0.747930 Mg\n0.000000 0.257334 0.257158 Mg\n0.500000 0.248448 0.252070 Mg\n0.000000 0.742666 0.257158 Mg\n0.500000 0.751552 0.252070 Mg\n0.000000 0.257334 0.742842 Mg\n0.500000 0.248448 0.747930 Mg\n0.000000 0.742666 0.742842 Mg\n0.500000 0.751552 0.747930 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.279110 O\n0.500000 0.000000 0.257101 O\n0.000000 0.500000 0.257101 O\n0.500000 0.500000 0.261839 O\n0.000000 0.000000 0.720890 O\n0.500000 0.000000 0.742899 O\n0.000000 0.500000 0.742899 O\n0.500000 0.500000 0.738161 O\n0.249671 0.249671 0.249217 O\n0.750329 0.249671 0.249217 O\n0.249671 0.750329 0.249217 O\n0.750329 0.750329 0.249217 O\n0.249671 0.249671 0.750783 O\n0.750329 0.249671 0.750783 O\n0.249671 0.750329 0.750783 O\n0.750329 0.750329 0.750783 O\n0.278204 0.000000 0.000000 O\n0.721796 0.000000 0.000000 O\n0.242154 0.500000 0.000000 O\n0.757846 0.500000 0.000000 O\n0.255492 0.000000 0.500000 O\n0.744508 0.000000 0.500000 O\n0.249831 0.500000 0.500000 O\n0.750169 0.500000 0.500000 O\n0.000000 0.278204 0.000000 O\n0.500000 0.242154 0.000000 O\n0.000000 0.721796 0.000000 O\n0.500000 0.757846 0.000000 O\n0.000000 0.255492 0.500000 O\n0.500000 0.249831 0.500000 O\n0.000000 0.744508 0.500000 O\n0.500000 0.750169 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ba-Mg-Nb-O",
"density": 3.732182403778973,
"density_atomic": 0.09776278353197594,
"volume": 654.6458446436019,
"volume_molar": 6.159952225613848,
"formula_full": "Ba1 Mg30 Nb1 O32",
"formula_reduced": "BaMg30NbO32",
"formula_anonymous": "ABC30D32",
"energy": -403.75126342,
"energy_per_atom": -6.3086134909375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.76726342,
"band_gap": 0.1082,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0067111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.829000Z",
"spacegroup": 123
}
]
}