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=-energy_above_hull&page=1713",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=1711",
"results": [
{
"id": "mp-1041873",
"created_at": "2022-09-04T14:45:00.532535Z",
"structure_string": "Mg8 Si16 W8 O48\n1.0\n5.402331 0.000000 0.000000\n0.000000 9.399603 0.000000\n0.000000 0.000000 18.973371\nMg Si W O\n8 16 8 48\ndirect\n0.611132 0.148687 0.371798 Mg\n0.388868 0.851313 0.628202 Mg\n0.611132 0.648687 0.128202 Mg\n0.111132 0.851313 0.128202 Mg\n0.888868 0.148687 0.871798 Mg\n0.388868 0.351313 0.871798 Mg\n0.111132 0.351313 0.371798 Mg\n0.888868 0.648687 0.628202 Mg\n0.567512 0.670332 0.771689 Si\n0.733981 0.837564 0.481205 Si\n0.766019 0.837564 0.981205 Si\n0.932488 0.170332 0.228311 Si\n0.067512 0.329668 0.728311 Si\n0.432488 0.829668 0.271689 Si\n0.233981 0.662436 0.481205 Si\n0.733981 0.337564 0.018795 Si\n0.766019 0.337564 0.518795 Si\n0.932488 0.670332 0.271689 Si\n0.432488 0.329668 0.228311 Si\n0.567512 0.170332 0.728311 Si\n0.266019 0.162436 0.518795 Si\n0.067512 0.829668 0.771689 Si\n0.266019 0.662436 0.981205 Si\n0.233981 0.162436 0.018795 Si\n0.371273 0.971662 0.876671 W\n0.628727 0.028338 0.123329 W\n0.871273 0.028338 0.623329 W\n0.128727 0.971662 0.376671 W\n0.371273 0.471662 0.623329 W\n0.628727 0.528338 0.376671 W\n0.871273 0.528338 0.876671 W\n0.128727 0.471662 0.123329 W\n0.957074 0.515459 0.308374 O\n0.279754 0.015318 0.062246 O\n0.042926 0.484541 0.691626 O\n0.730064 0.339625 0.931641 O\n0.230064 0.160375 0.931641 O\n0.962594 0.229031 0.042175 O\n0.920064 0.692126 0.187631 O\n0.079936 0.807874 0.687631 O\n0.730064 0.839625 0.568359 O\n0.920064 0.192126 0.312369 O\n0.457074 0.484541 0.191626 O\n0.769936 0.339625 0.431641 O\n0.720246 0.984682 0.937754 O\n0.420064 0.807874 0.187631 O\n0.542926 0.015459 0.691626 O\n0.279754 0.515318 0.437754 O\n0.457074 0.984541 0.308374 O\n0.154024 0.776313 0.305503 O\n0.345976 0.776313 0.805503 O\n0.537406 0.729031 0.957825 O\n0.769936 0.839625 0.068359 O\n0.579936 0.692126 0.687631 O\n0.779754 0.484682 0.062246 O\n0.154024 0.276313 0.194497 O\n0.269936 0.160375 0.431641 O\n0.579936 0.192126 0.812369 O\n0.720246 0.484682 0.562246 O\n0.230064 0.660375 0.568359 O\n0.220246 0.515318 0.937754 O\n0.654024 0.723687 0.305503 O\n0.042926 0.984541 0.808374 O\n0.845976 0.723687 0.805503 O\n0.845976 0.223687 0.694497 O\n0.779754 0.984682 0.437754 O\n0.269936 0.660375 0.068359 O\n0.220246 0.015318 0.562246 O\n0.345976 0.276313 0.694497 O\n0.037406 0.770969 0.957825 O\n0.462594 0.770969 0.457825 O\n0.654024 0.223687 0.194497 O\n0.462594 0.270969 0.042175 O\n0.537406 0.229031 0.542175 O\n0.037406 0.270969 0.542175 O\n0.420064 0.307874 0.312369 O\n0.542926 0.515459 0.808374 O\n0.962594 0.729031 0.457825 O\n0.079936 0.307874 0.812369 O\n0.957074 0.015459 0.191626 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"W",
"O"
],
"chemical_system": "Mg-O-Si-W",
"density": 4.9680172256348865,
"density_atomic": 0.08303377580459907,
"volume": 963.4633524104894,
"volume_molar": 7.252639906646815,
"formula_full": "Mg8 Si16 W8 O48",
"formula_reduced": "MgSi2WO6",
"formula_anonymous": "ABC2D6",
"energy": -647.01804239,
"energy_per_atom": -8.087725529875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.53804239,
"band_gap": 1.1501,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0001509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.925000Z",
"spacegroup": 61
},
{
"id": "mp-1186669",
"created_at": "2022-09-04T14:45:00.545343Z",
"structure_string": "Pm1 W1 O3\n1.0\n4.127300 0.000000 0.000000\n0.000000 4.127300 0.000000\n0.000000 0.000000 4.127300\nPm W O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pm",
"W",
"O"
],
"chemical_system": "O-Pm-W",
"density": 8.90032582576115,
"density_atomic": 0.07111674844949313,
"volume": 70.30692641341699,
"volume_molar": 8.467964145291182,
"formula_full": "Pm1 W1 O3",
"formula_reduced": "PmWO3",
"formula_anonymous": "ABC3",
"energy": -43.9475747,
"energy_per_atom": -8.78951494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.4485747,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9679798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.473000Z",
"spacegroup": 221
},
{
"id": "mp-754002",
"created_at": "2022-09-04T14:45:00.550686Z",
"structure_string": "Co3 Sb1 P4 O16\n1.0\n5.983974 0.000000 0.000000\n0.000000 4.904203 0.000000\n0.000000 0.028500 9.969335\nCo Sb P O\n3 1 4 16\ndirect\n0.000000 0.030276 0.267260 Co\n0.000000 0.453536 0.778790 Co\n0.500000 0.548482 0.234777 Co\n0.500000 0.959291 0.715772 Sb\n0.500000 0.095235 0.397325 P\n0.500000 0.387337 0.904806 P\n0.000000 0.597193 0.102402 P\n0.000000 0.926660 0.587584 P\n0.500000 0.188586 0.556468 O\n0.294619 0.237115 0.334387 O\n0.705381 0.237115 0.334387 O\n0.000000 0.228465 0.615516 O\n0.000000 0.287031 0.128561 O\n0.303115 0.232659 0.826627 O\n0.696885 0.232659 0.826627 O\n0.500000 0.346694 0.052574 O\n0.000000 0.642235 0.950226 O\n0.798441 0.745770 0.171129 O\n0.201559 0.745770 0.171129 O\n0.500000 0.699935 0.869544 O\n0.500000 0.787304 0.398629 O\n0.796988 0.773291 0.666874 O\n0.203012 0.773291 0.666874 O\n0.000000 0.844069 0.441730 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.8506978133038654,
"density_atomic": 0.08203268286509699,
"volume": 292.5663182254819,
"volume_molar": 7.341148124953357,
"formula_full": "Co3 Sb1 P4 O16",
"formula_reduced": "Co3Sb(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -177.18524744,
"energy_per_atom": -7.382718643333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.27924744,
"band_gap": 0.1367000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.662000Z",
"spacegroup": 6
},
{
"id": "mp-1192259",
"created_at": "2022-09-04T14:45:00.556943Z",
"structure_string": "Nd16 Ga6 Co2\n1.0\n5.225481 -9.050799 0.000000\n5.225481 9.050799 0.000000\n0.000000 0.000000 7.014127\nNd Ga Co\n16 6 2\ndirect\n0.828568 0.657136 0.494868 Nd\n0.342864 0.171432 0.494868 Nd\n0.828568 0.171432 0.494868 Nd\n0.171432 0.342864 0.994868 Nd\n0.657136 0.828568 0.994868 Nd\n0.171432 0.828568 0.994868 Nd\n0.666667 0.333333 0.172437 Nd\n0.333333 0.666667 0.672437 Nd\n0.536866 0.073731 0.789494 Nd\n0.926269 0.463134 0.789494 Nd\n0.536866 0.463134 0.789494 Nd\n0.463134 0.926269 0.289494 Nd\n0.073731 0.536866 0.289494 Nd\n0.463134 0.536866 0.289494 Nd\n0.000000 0.000000 0.777732 Nd\n0.000000 0.000000 0.277732 Nd\n0.835670 0.671339 0.034782 Ga\n0.328661 0.164330 0.034782 Ga\n0.835670 0.164330 0.034782 Ga\n0.164330 0.328661 0.534782 Ga\n0.671339 0.835670 0.534782 Ga\n0.164330 0.835670 0.534782 Ga\n0.666667 0.333333 0.555520 Co\n0.333333 0.666667 0.055520 Co\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Nd",
"density": 7.118254979889548,
"density_atomic": 0.036173824545645016,
"volume": 663.4631615939921,
"volume_molar": 16.647785617473527,
"formula_full": "Nd16 Ga6 Co2",
"formula_reduced": "Nd8Ga3Co",
"formula_anonymous": "AB3C8",
"energy": -116.52126847,
"energy_per_atom": -4.855052852916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.52126847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.587000Z",
"spacegroup": 186
},
{
"id": "mp-1246342",
"created_at": "2022-09-04T14:45:00.584135Z",
"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n11.383221 0.000000 0.000000\n0.000000 3.623983 0.000000\n0.000000 0.000000 13.243966\nZr Cr Ag S\n4 4 4 16\ndirect\n0.057754 0.250000 0.117229 Zr\n0.557754 0.250000 0.382771 Zr\n0.086714 0.250000 0.595622 Zr\n0.586714 0.250000 0.904378 Zr\n0.945202 0.750000 0.889608 Cr\n0.445202 0.750000 0.610392 Cr\n0.917005 0.750000 0.405161 Cr\n0.417005 0.750000 0.094839 Cr\n0.246781 0.250000 0.329943 Ag\n0.758176 0.750000 0.665171 Ag\n0.258176 0.750000 0.834829 Ag\n0.746781 0.250000 0.170057 Ag\n0.021361 0.750000 0.716686 S\n0.964513 0.250000 0.291599 S\n0.464513 0.250000 0.208401 S\n0.521361 0.750000 0.783314 S\n0.083476 0.250000 0.922790 S\n0.906959 0.750000 0.067211 S\n0.406959 0.750000 0.432789 S\n0.583476 0.250000 0.577210 S\n0.118175 0.750000 0.458959 S\n0.875092 0.250000 0.520581 S\n0.375092 0.250000 0.979419 S\n0.618175 0.750000 0.041041 S\n0.213126 0.750000 0.160464 S\n0.805666 0.250000 0.849421 S\n0.305666 0.250000 0.650579 S\n0.713126 0.750000 0.339536 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Zr",
"density": 4.611878470474356,
"density_atomic": 0.051249384612414434,
"volume": 546.3480237227551,
"volume_molar": 11.750659652879467,
"formula_full": "Zr4 Cr4 Ag4 S16",
"formula_reduced": "ZrCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -181.28942628,
"energy_per_atom": -6.474622367142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.24142628,
"band_gap": 0.5609999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0140453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.615000Z",
"spacegroup": 26
},
{
"id": "mp-1074858",
"created_at": "2022-09-04T14:45:00.360917Z",
"structure_string": "Mg14 Si8\n1.0\n5.368909 0.000000 0.000000\n-0.149556 5.949884 0.000000\n-0.725163 -2.877143 13.631207\nMg Si\n14 8\ndirect\n0.358169 0.861412 0.868194 Mg\n0.946747 0.148122 0.777679 Mg\n0.493825 0.991145 0.478416 Mg\n0.200061 0.532077 0.667147 Mg\n0.481843 0.374795 0.872829 Mg\n0.264918 0.640062 0.282887 Mg\n0.361952 0.141351 0.285517 Mg\n0.481310 0.493700 0.473506 Mg\n0.007591 0.522134 0.996470 Mg\n0.862778 0.012645 0.976352 Mg\n0.517317 0.741573 0.097593 Mg\n0.412493 0.232803 0.074835 Mg\n0.003154 0.756866 0.491999 Mg\n0.981034 0.237836 0.452982 Mg\n0.946069 0.298922 0.157697 Si\n0.861439 0.665036 0.813651 Si\n0.382624 0.051940 0.679813 Si\n0.765560 0.866067 0.302879 Si\n0.009463 0.890502 0.157033 Si\n0.705924 0.755482 0.654213 Si\n0.698879 0.327977 0.631784 Si\n0.756878 0.464982 0.310215 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1544346770606837,
"density_atomic": 0.05052354625957175,
"volume": 435.4405347354665,
"volume_molar": 11.919473603575673,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -63.55567114,
"energy_per_atom": -2.8888941427272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.12367114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.819000Z",
"spacegroup": 1
},
{
"id": "mp-1033073",
"created_at": "2022-09-04T14:45:00.385547Z",
"structure_string": "Mg6 Al1 Bi1 O8\n1.0\n9.486183 0.000000 0.000000\n-0.000000 4.409553 0.000000\n0.000000 0.000000 4.409553\nMg Al Bi O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.236514 -0.000000 0.500000 Mg\n0.763486 0.000000 0.500000 Mg\n0.236514 0.500000 -0.000000 Mg\n0.763486 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Al\n0.500000 0.000000 -0.000000 Bi\n0.186502 0.000000 0.000000 O\n0.813498 0.000000 -0.000000 O\n0.248595 0.500000 0.500000 O\n0.751405 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Mg-O",
"density": 4.589415094018573,
"density_atomic": 0.0867439811453874,
"volume": 184.4508378417999,
"volume_molar": 6.9424306798953355,
"formula_full": "Mg6 Al1 Bi1 O8",
"formula_reduced": "Mg6AlBiO8",
"formula_anonymous": "ABC6D8",
"energy": -96.23209745,
"energy_per_atom": -6.014506090625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.73609745,
"band_gap": 1.5845000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.562000Z",
"spacegroup": 123
},
{
"id": "mp-1094075",
"created_at": "2022-09-04T14:45:00.511719Z",
"structure_string": "P10\n1.0\n19.809882 0.000000 0.000000\n0.000000 5.598318 0.000000\n0.000000 1.527253 6.157634\nP\n10\ndirect\n0.587234 0.853903 0.692006 P\n0.556863 0.828163 0.361585 P\n0.443137 0.828163 0.361585 P\n0.412766 0.853903 0.692006 P\n0.500000 0.776403 0.916956 P\n0.413233 0.452761 0.327781 P\n0.442236 0.248660 0.658664 P\n0.557764 0.248660 0.658664 P\n0.586767 0.452761 0.327781 P\n0.500000 0.385985 0.120962 P\n",
"nsites": 10,
"nelements": 1,
"elements": [
"P"
],
"chemical_system": "P",
"density": 0.7531643069387214,
"density_atomic": 0.014643560163470785,
"volume": 682.8940427305091,
"volume_molar": 41.1248404948858,
"formula_full": "P10",
"formula_reduced": "P",
"formula_anonymous": "A",
"energy": -53.45582629,
"energy_per_atom": -5.345582629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.45582629,
"band_gap": 1.3058999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.809000Z",
"spacegroup": 6
},
{
"id": "mp-1376683",
"created_at": "2022-09-04T14:45:00.522222Z",
"structure_string": "Ba2 V8 O14\n1.0\n3.292369 -5.702551 0.000000\n3.292369 5.702551 0.000000\n0.000000 0.000000 10.829683\nBa V O\n2 8 14\ndirect\n0.666667 0.333333 0.530700 Ba\n0.333333 0.666667 0.030700 Ba\n0.830140 0.169860 0.189649 V\n0.660280 0.830140 0.689649 V\n0.169860 0.339720 0.689649 V\n0.830140 0.660280 0.189649 V\n0.339720 0.169860 0.189649 V\n0.169860 0.830140 0.689649 V\n0.000000 0.000000 0.445298 V\n0.000000 0.000000 0.945298 V\n0.849534 0.150466 0.016435 O\n0.699068 0.849534 0.516435 O\n0.150466 0.300932 0.516435 O\n0.849534 0.699068 0.016435 O\n0.300932 0.150466 0.016435 O\n0.150466 0.849534 0.516435 O\n0.000000 0.000000 0.758177 O\n0.000000 0.000000 0.258177 O\n0.508399 0.491601 0.233876 O\n0.016798 0.508399 0.733876 O\n0.491601 0.983202 0.733876 O\n0.508399 0.016798 0.233876 O\n0.491601 0.508399 0.733876 O\n0.983202 0.491601 0.233876 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 3.7003175720845953,
"density_atomic": 0.05901845276289071,
"volume": 406.65247691973696,
"volume_molar": 10.203826901722115,
"formula_full": "Ba2 V8 O14",
"formula_reduced": "BaV4O7",
"formula_anonymous": "AB4C7",
"energy": -201.24000942,
"energy_per_atom": -8.3850003925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.02200942,
"band_gap": 1.2406,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0009945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.158000Z",
"spacegroup": 186
},
{
"id": "mp-1196163",
"created_at": "2022-09-04T14:45:00.787169Z",
"structure_string": "B12 H40 N4\n1.0\n5.381212 0.000000 0.000000\n0.000000 10.858159 0.000000\n0.000000 5.645559 10.199304\nB H N\n12 40 4\ndirect\n0.834009 0.785214 0.096478 B\n0.665991 0.785214 0.596478 B\n0.165991 0.214786 0.903522 B\n0.334009 0.214786 0.403522 B\n0.954122 0.800359 0.945668 B\n0.545878 0.800359 0.445668 B\n0.045878 0.199641 0.054332 B\n0.454122 0.199641 0.554332 B\n0.824563 0.641792 0.062012 B\n0.675437 0.641792 0.562012 B\n0.175437 0.358208 0.937988 B\n0.324563 0.358208 0.437988 B\n0.183551 0.854325 0.143201 H\n0.316449 0.854325 0.643201 H\n0.816449 0.145675 0.856799 H\n0.683551 0.145675 0.356799 H\n0.977985 0.802063 0.263196 H\n0.522015 0.802063 0.763196 H\n0.022015 0.197937 0.736804 H\n0.477985 0.197937 0.236804 H\n0.136268 0.684516 0.240377 H\n0.363732 0.684516 0.740377 H\n0.863732 0.315484 0.759623 H\n0.636268 0.315484 0.259623 H\n0.723324 0.895016 0.053807 H\n0.776676 0.895016 0.553807 H\n0.276676 0.104984 0.946193 H\n0.223324 0.104984 0.446193 H\n0.682360 0.694312 0.164990 H\n0.817640 0.694312 0.664990 H\n0.317640 0.305688 0.835010 H\n0.182360 0.305688 0.335010 H\n0.169996 0.832290 0.943474 H\n0.330004 0.832290 0.443474 H\n0.830004 0.167710 0.056526 H\n0.669996 0.167710 0.556526 H\n0.829454 0.876027 0.851247 H\n0.670546 0.876027 0.351247 H\n0.170546 0.123973 0.148753 H\n0.329454 0.123973 0.648753 H\n0.950112 0.546719 0.142214 H\n0.549888 0.546719 0.642214 H\n0.049888 0.453281 0.857786 H\n0.450112 0.453281 0.357786 H\n0.625836 0.611639 0.034980 H\n0.874164 0.611639 0.534980 H\n0.374164 0.388361 0.965020 H\n0.125836 0.388361 0.465020 H\n0.966759 0.679987 0.949318 H\n0.533241 0.679987 0.449318 H\n0.033241 0.320013 0.050682 H\n0.466759 0.320013 0.550682 H\n0.049400 0.780803 0.192841 N\n0.450600 0.780803 0.692841 N\n0.950600 0.219197 0.807159 N\n0.549400 0.219197 0.307159 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.6299375412231203,
"density_atomic": 0.09396826139112043,
"volume": 595.9458988701875,
"volume_molar": 6.408696586323204,
"formula_full": "B12 H40 N4",
"formula_reduced": "B3H10N",
"formula_anonymous": "AB3C10",
"energy": -260.53226083000004,
"energy_per_atom": -4.652361800535715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.08826083,
"band_gap": 5.9859,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.225000Z",
"spacegroup": 14
},
{
"id": "mp-9460",
"created_at": "2022-09-04T14:45:00.882187Z",
"structure_string": "Zn24 N16\n1.0\n-4.929731 4.929731 4.929731\n4.929731 -4.929731 4.929731\n4.929731 4.929731 -4.929731\nZn N\n24 16\ndirect\n0.277390 0.026932 0.048788 Zn\n0.749541 0.222610 0.271398 Zn\n0.021856 0.473068 0.750459 Zn\n0.478144 0.228602 0.451212 Zn\n0.451212 0.478144 0.228602 Zn\n0.026932 0.048788 0.277390 Zn\n0.271398 0.749541 0.222610 Zn\n0.473068 0.750459 0.021856 Zn\n0.750459 0.021856 0.473068 Zn\n0.222610 0.271398 0.749541 Zn\n0.048788 0.277390 0.026932 Zn\n0.228602 0.451212 0.478144 Zn\n0.526932 0.249541 0.978144 Zn\n0.728602 0.250459 0.777390 Zn\n0.973068 0.951212 0.722610 Zn\n0.548788 0.521856 0.771398 Zn\n0.521856 0.771398 0.548788 Zn\n0.978144 0.526932 0.249541 Zn\n0.250459 0.777390 0.728602 Zn\n0.722610 0.973068 0.951212 Zn\n0.249541 0.978144 0.526932 Zn\n0.777390 0.728602 0.250459 Zn\n0.951212 0.722610 0.973068 Zn\n0.771398 0.548788 0.521856 Zn\n0.730832 0.480832 0.250000 N\n0.750000 0.769168 0.019168 N\n0.019168 0.750000 0.769168 N\n0.250000 0.730832 0.480832 N\n0.480832 0.250000 0.730832 N\n0.769168 0.019168 0.750000 N\n0.269168 0.519168 0.750000 N\n0.250000 0.230832 0.980832 N\n0.980832 0.250000 0.230832 N\n0.750000 0.269168 0.519168 N\n0.519168 0.750000 0.269168 N\n0.230832 0.980832 0.250000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"N"
],
"chemical_system": "N-Zn",
"density": 6.2161757829232975,
"density_atomic": 0.08346998481675007,
"volume": 479.214176063599,
"volume_molar": 7.2147380561060395,
"formula_full": "Zn24 N16",
"formula_reduced": "Zn3N2",
"formula_anonymous": "A2B3",
"energy": -164.89549984,
"energy_per_atom": -4.122387496,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.11949984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.072000Z",
"spacegroup": 206
},
{
"id": "mp-752567",
"created_at": "2022-09-04T14:45:01.072260Z",
"structure_string": "Li3 Co2 Cu3 O10\n1.0\n5.026116 0.037827 0.152261\n-1.175845 5.130928 -0.125524\n-1.438349 -2.632755 6.813535\nLi Co Cu O\n3 2 3 10\ndirect\n0.215490 0.912200 0.404507 Li\n0.500000 0.500000 0.500000 Li\n0.784510 0.087800 0.595493 Li\n0.111812 0.693251 0.693649 Co\n0.888188 0.306749 0.306351 Co\n0.000000 0.500000 0.000000 Cu\n0.697212 0.882453 0.903023 Cu\n0.302788 0.117547 0.096977 Cu\n0.051807 0.040965 0.834565 O\n0.318498 0.733575 0.953038 O\n0.109343 0.330807 0.545496 O\n0.211108 0.469218 0.227227 O\n0.445291 0.857498 0.657681 O\n0.554709 0.142502 0.342319 O\n0.788892 0.530782 0.772773 O\n0.890657 0.669193 0.454504 O\n0.681502 0.266425 0.046962 O\n0.948193 0.959035 0.165435 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 4.617850526023998,
"density_atomic": 0.1022984558160034,
"volume": 175.95573517136228,
"volume_molar": 5.886834470729036,
"formula_full": "Li3 Co2 Cu3 O10",
"formula_reduced": "Li3Co2Cu3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -104.74181453,
"energy_per_atom": -5.818989696111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.59581452999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0431397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.672000Z",
"spacegroup": 2
}
]
}