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=is_gap_direct&page=12171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12169",
"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-3019",
"created_at": "2022-09-04T14:44:56.665601Z",
"structure_string": "Tl8 Sn2 Te6\n1.0\n-4.470410 4.470410 6.681935\n4.470410 -4.470410 6.681935\n4.470410 4.470410 -6.681935\nTl Sn Te\n8 2 6\ndirect\n0.487220 0.987220 0.791225 Tl\n0.512780 0.012780 0.208775 Tl\n0.987220 0.195994 0.500000 Tl\n0.695994 0.487220 0.500000 Tl\n0.012780 0.804006 0.500000 Tl\n0.304006 0.512780 0.500000 Tl\n0.804006 0.304006 0.791225 Tl\n0.195994 0.695994 0.208775 Tl\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.834013 0.334013 0.168025 Te\n0.665987 0.834013 0.500000 Te\n0.334013 0.165987 0.500000 Te\n0.750000 0.750000 0.000000 Te\n0.250000 0.250000 0.000000 Te\n0.165987 0.665987 0.831975 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"Te"
],
"chemical_system": "Sn-Te-Tl",
"density": 8.201270997748402,
"density_atomic": 0.029954566083303026,
"volume": 534.1422725171292,
"volume_molar": 20.1042496935277,
"formula_full": "Tl8 Sn2 Te6",
"formula_reduced": "Tl4SnTe3",
"formula_anonymous": "AB3C4",
"energy": -52.97178778999999,
"energy_per_atom": -3.3107367368749996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.43978779,
"band_gap": 0.0052000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0377642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.513000Z",
"spacegroup": 140
},
{
"id": "mp-1198651",
"created_at": "2022-09-04T14:44:55.688922Z",
"structure_string": "Ce4 B20 H28 N4 O60\n1.0\n-6.521456 0.000000 0.080536\n0.060782 0.000000 -10.941125\n0.000000 -15.736474 0.000000\nCe B H N O\n4 20 28 4 60\ndirect\n0.848748 0.638271 0.296721 Ce\n0.348748 0.138271 0.203279 Ce\n0.151252 0.361729 0.703279 Ce\n0.651252 0.861729 0.796721 Ce\n0.741054 0.910163 0.039853 B\n0.241054 0.410163 0.460147 B\n0.258946 0.089837 0.960147 B\n0.758946 0.589837 0.539853 B\n0.526111 0.860278 0.165181 B\n0.026111 0.360278 0.334819 B\n0.473889 0.139722 0.834819 B\n0.973889 0.639722 0.665181 B\n0.863694 0.962599 0.184474 B\n0.363694 0.462599 0.315526 B\n0.136306 0.037401 0.815526 B\n0.636306 0.537401 0.684474 B\n0.160706 0.820668 0.208857 B\n0.660706 0.320668 0.291143 B\n0.839294 0.179332 0.791143 B\n0.339294 0.679332 0.708857 B\n0.405470 0.650637 0.219160 B\n0.905470 0.150637 0.280840 B\n0.594530 0.349363 0.780840 B\n0.094530 0.849363 0.719160 B\n0.902760 0.960238 0.940021 H\n0.402760 0.460238 0.559979 H\n0.097240 0.039762 0.059979 H\n0.597240 0.539762 0.440021 H\n0.487341 0.561713 0.097136 H\n0.987341 0.061713 0.402864 H\n0.512659 0.438287 0.902864 H\n0.012659 0.938287 0.597136 H\n0.241478 0.593907 0.100750 H\n0.741478 0.093907 0.399250 H\n0.758522 0.406093 0.899250 H\n0.258522 0.906093 0.600750 H\n0.657813 0.880784 0.327502 H\n0.157813 0.380784 0.172498 H\n0.342187 0.119216 0.672498 H\n0.842187 0.619216 0.827502 H\n0.697731 0.837344 0.422496 H\n0.197731 0.337344 0.077504 H\n0.302269 0.162656 0.577504 H\n0.802269 0.662656 0.922496 H\n0.061281 0.700950 0.471982 H\n0.561281 0.200950 0.028018 H\n0.938719 0.299050 0.528018 H\n0.438719 0.799050 0.971982 H\n0.242104 0.722981 0.405026 H\n0.742104 0.222981 0.094974 H\n0.757896 0.277019 0.594974 H\n0.257896 0.777019 0.905026 H\n0.862495 0.585511 0.076631 N\n0.362495 0.085511 0.423369 N\n0.137505 0.414489 0.923369 N\n0.637505 0.914489 0.576631 N\n0.772468 0.912454 0.952291 O\n0.272468 0.412453 0.547709 O\n0.227532 0.087546 0.047709 O\n0.727532 0.587546 0.452291 O\n0.566570 0.856094 0.071348 O\n0.066570 0.356094 0.428652 O\n0.433430 0.143906 0.928652 O\n0.933430 0.643906 0.571348 O\n0.889992 0.963245 0.090262 O\n0.389992 0.463245 0.409738 O\n0.110008 0.036755 0.909738 O\n0.610008 0.536755 0.590262 O\n0.646811 0.958225 0.206337 O\n0.146811 0.458225 0.293663 O\n0.353189 0.041775 0.793663 O\n0.853189 0.541775 0.706337 O\n0.563657 0.738895 0.202061 O\n0.063657 0.238895 0.297939 O\n0.436343 0.261105 0.797939 O\n0.936343 0.761105 0.702061 O\n0.959118 0.848072 0.219181 O\n0.459118 0.348072 0.280819 O\n0.040882 0.151928 0.780819 O\n0.540882 0.651928 0.719181 O\n0.308392 0.898972 0.178175 O\n0.808392 0.398972 0.321825 O\n0.691608 0.101028 0.821825 O\n0.191608 0.601028 0.678175 O\n0.203406 0.702215 0.234088 O\n0.703406 0.202215 0.265912 O\n0.796594 0.297785 0.765912 O\n0.296594 0.797785 0.734088 O\n0.476220 0.570005 0.283660 O\n0.976220 0.070005 0.216340 O\n0.523780 0.429995 0.716340 O\n0.023780 0.929995 0.783660 O\n0.363876 0.567464 0.134676 O\n0.863876 0.067464 0.365324 O\n0.636124 0.432536 0.865324 O\n0.136124 0.932536 0.634676 O\n0.854723 0.542748 0.151880 O\n0.354723 0.042748 0.348120 O\n0.145277 0.457252 0.848120 O\n0.645277 0.957252 0.651880 O\n0.028243 0.631407 0.047554 O\n0.528243 0.131407 0.452446 O\n0.971757 0.368593 0.952446 O\n0.471757 0.868593 0.547554 O\n0.703650 0.581233 0.030377 O\n0.203650 0.081233 0.469623 O\n0.296350 0.418767 0.969623 O\n0.796350 0.918767 0.530377 O\n0.093760 0.716396 0.411214 O\n0.593760 0.216396 0.088786 O\n0.906240 0.283604 0.588786 O\n0.406240 0.783604 0.911214 O\n0.660706 0.808861 0.365066 O\n0.160706 0.308861 0.134934 O\n0.339294 0.191139 0.634934 O\n0.839294 0.691139 0.865066 O\n",
"nsites": 116,
"nelements": 5,
"elements": [
"Ce",
"B",
"H",
"N",
"O"
],
"chemical_system": "B-Ce-H-N-O",
"density": 2.6930866415076,
"density_atomic": 0.10331748085790438,
"volume": 1122.7528878635578,
"volume_molar": 5.82877235294038,
"formula_full": "Ce4 B20 H28 N4 O60",
"formula_reduced": "CeB5H7NO15",
"formula_anonymous": "ABC5D7E15",
"energy": -830.83717957,
"energy_per_atom": -7.162389479051724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -789.61717957,
"band_gap": 0.2798999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.211000Z",
"spacegroup": 14
},
{
"id": "mp-735567",
"created_at": "2022-09-04T14:44:56.667068Z",
"structure_string": "V4 As8 H16 O36\n1.0\n9.285437 0.000000 0.000000\n0.000000 9.285437 0.000000\n0.000000 0.000000 8.539591\nV As H O\n4 8 16 36\ndirect\n0.000000 0.500000 0.303878 V\n0.000000 0.500000 0.803878 V\n0.500000 0.000000 0.696122 V\n0.500000 0.000000 0.196122 V\n0.215002 0.784998 0.250000 As\n0.215002 0.215002 0.750000 As\n0.784998 0.784998 0.750000 As\n0.784998 0.215002 0.250000 As\n0.284998 0.715002 0.750000 As\n0.284998 0.284998 0.250000 As\n0.715002 0.715002 0.250000 As\n0.715002 0.284998 0.750000 As\n0.038234 0.837211 0.429313 H\n0.038234 0.162789 0.929313 H\n0.961766 0.837211 0.929313 H\n0.961766 0.162789 0.429313 H\n0.337211 0.538234 0.929313 H\n0.337211 0.461766 0.429313 H\n0.662789 0.538234 0.429313 H\n0.662789 0.461766 0.929313 H\n0.461766 0.662789 0.570687 H\n0.461766 0.337211 0.070687 H\n0.538234 0.662789 0.070687 H\n0.538234 0.337211 0.570687 H\n0.162789 0.961766 0.070687 H\n0.162789 0.038234 0.570687 H\n0.837211 0.961766 0.570687 H\n0.837211 0.038234 0.070687 H\n0.138651 0.870984 0.415276 O\n0.138651 0.129016 0.915276 O\n0.861349 0.870984 0.915276 O\n0.861349 0.129016 0.415276 O\n0.370984 0.638651 0.915276 O\n0.370984 0.361349 0.415276 O\n0.629016 0.638651 0.415276 O\n0.629016 0.361349 0.915276 O\n0.361349 0.629016 0.584724 O\n0.361349 0.370984 0.084724 O\n0.638651 0.629016 0.084724 O\n0.638651 0.370984 0.584724 O\n0.129016 0.861349 0.084724 O\n0.129016 0.138651 0.584724 O\n0.870984 0.861349 0.584724 O\n0.870984 0.138651 0.084724 O\n0.183684 0.605304 0.254446 O\n0.183684 0.394696 0.754446 O\n0.816316 0.605304 0.754446 O\n0.816316 0.394696 0.254446 O\n0.105304 0.683684 0.754446 O\n0.105304 0.316316 0.254446 O\n0.894696 0.683684 0.254446 O\n0.894696 0.316316 0.754446 O\n0.316316 0.894696 0.745554 O\n0.316316 0.105304 0.245554 O\n0.683684 0.894696 0.245554 O\n0.683684 0.105304 0.745554 O\n0.394696 0.816316 0.245554 O\n0.394696 0.183684 0.745554 O\n0.605304 0.816316 0.745554 O\n0.605304 0.183684 0.245554 O\n0.000000 0.500000 0.496105 O\n0.000000 0.500000 0.996105 O\n0.500000 0.000000 0.503895 O\n0.500000 0.000000 0.003895 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"V",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-V",
"density": 3.1467161526440597,
"density_atomic": 0.08692370068557748,
"volume": 736.2779022893003,
"volume_molar": 6.9280768219745195,
"formula_full": "V4 As8 H16 O36",
"formula_reduced": "VAs2H4O9",
"formula_anonymous": "AB2C4D9",
"energy": -410.80893323,
"energy_per_atom": -6.41888958171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.27693323,
"band_gap": 2.3525,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0009142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.077000Z",
"spacegroup": 130
},
{
"id": "mp-28978",
"created_at": "2022-09-04T14:45:01.636541Z",
"structure_string": "Ba4 S6\n1.0\n-3.047301 3.047301 8.075528\n3.047301 -3.047301 8.075528\n3.047301 3.047301 -8.075528\nBa S\n4 6\ndirect\n0.954421 0.954421 0.000000 Ba\n0.704421 0.204421 0.500000 Ba\n0.549545 0.549545 0.000000 Ba\n0.299545 0.799545 0.500000 Ba\n0.142043 0.969027 0.826983 S\n0.719027 0.392043 0.326983 S\n0.065060 0.392043 0.673017 S\n0.142043 0.315060 0.173017 S\n0.499147 0.999147 0.500000 S\n0.749147 0.749147 0.000000 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ba",
"S"
],
"chemical_system": "Ba-S",
"density": 4.10595871636164,
"density_atomic": 0.03333791024544183,
"volume": 299.9588134462406,
"volume_molar": 18.063941967758414,
"formula_full": "Ba4 S6",
"formula_reduced": "Ba2S3",
"formula_anonymous": "A2B3",
"energy": -51.69715571,
"energy_per_atom": -5.169715570999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.67915571,
"band_gap": 1.6147999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.323000Z",
"spacegroup": 109
},
{
"id": "mp-619486",
"created_at": "2022-09-04T14:44:42.745360Z",
"structure_string": "Rb8 Hg4 C16 N16\n1.0\n16.100978 -4.584497 0.000000\n16.100978 4.584497 0.000000\n14.795616 0.000000 7.832551\nRb Hg C N\n8 4 16 16\ndirect\n0.686284 0.813716 0.250000 Rb\n0.750000 0.313716 0.186284 Rb\n0.186284 0.750000 0.313716 Rb\n0.500000 0.500000 0.500000 Rb\n0.813716 0.250000 0.686284 Rb\n0.313716 0.186284 0.750000 Rb\n0.000000 0.000000 0.000000 Rb\n0.250000 0.686284 0.813716 Rb\n0.812231 0.812231 0.812231 Hg\n0.312231 0.312231 0.312231 Hg\n0.687769 0.687769 0.687769 Hg\n0.187769 0.187769 0.187769 Hg\n0.858403 0.858403 0.858403 C\n0.141597 0.141597 0.141597 C\n0.711623 0.053358 0.626237 C\n0.373763 0.288377 0.946642 C\n0.446642 0.788377 0.873763 C\n0.641597 0.641597 0.641597 C\n0.211623 0.126237 0.553358 C\n0.126237 0.553358 0.211623 C\n0.553358 0.211623 0.126237 C\n0.626237 0.711623 0.053358 C\n0.873763 0.446642 0.788377 C\n0.788377 0.873763 0.446642 C\n0.358403 0.358403 0.358403 C\n0.946642 0.373763 0.288377 C\n0.288377 0.946642 0.373763 C\n0.053358 0.626237 0.711623 C\n0.650362 0.182086 0.533183 N\n0.182086 0.533183 0.650362 N\n0.033183 0.682086 0.150362 N\n0.849638 0.966817 0.317914 N\n0.116928 0.116928 0.116928 N\n0.616928 0.616928 0.616928 N\n0.966817 0.317914 0.849638 N\n0.533183 0.650362 0.182086 N\n0.466817 0.349638 0.817914 N\n0.383072 0.383072 0.383072 N\n0.150362 0.033183 0.682086 N\n0.317914 0.849638 0.966817 N\n0.682086 0.150362 0.033183 N\n0.349638 0.817914 0.466817 N\n0.817914 0.466817 0.349638 N\n0.883072 0.883072 0.883072 N\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"C",
"N"
],
"chemical_system": "C-Hg-N-Rb",
"density": 2.7319287910759145,
"density_atomic": 0.038051825806958095,
"volume": 1156.3177079391085,
"volume_molar": 15.826154546567912,
"formula_full": "Rb8 Hg4 C16 N16",
"formula_reduced": "Rb2Hg(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -294.11799499,
"energy_per_atom": -6.684499886136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.34199499,
"band_gap": 5.7045,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0104476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.650000Z",
"spacegroup": 167
},
{
"id": "mp-1246221",
"created_at": "2022-09-04T14:44:54.594654Z",
"structure_string": "Sr6 Bi6 N10\n1.0\n6.377823 0.224589 0.622614\n-0.492243 7.043793 0.128723\n-1.638252 -2.815578 10.465345\nSr Bi N\n6 6 10\ndirect\n0.770720 0.389324 0.552372 Sr\n0.229280 0.610676 0.447628 Sr\n0.658525 0.799080 0.886286 Sr\n0.341475 0.200920 0.113714 Sr\n0.683452 0.788645 0.271614 Sr\n0.316548 0.211355 0.728386 Sr\n0.878458 0.288373 0.900262 Bi\n0.121542 0.711627 0.099738 Bi\n0.728540 0.931689 0.598017 Bi\n0.271460 0.068311 0.401983 Bi\n0.165538 0.741112 0.775026 Bi\n0.834462 0.258888 0.224974 Bi\n0.948409 0.984312 0.770631 N\n0.051591 0.015688 0.229369 N\n0.832502 0.685670 0.468557 N\n0.167498 0.314330 0.531443 N\n0.665835 0.410634 0.785892 N\n0.334165 0.589366 0.214108 N\n0.425580 0.850209 0.682045 N\n0.574420 0.149791 0.317955 N\n0.301856 0.840078 0.970285 N\n0.698144 0.159922 0.029715 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Bi",
"N"
],
"chemical_system": "Bi-N-Sr",
"density": 6.618749736360874,
"density_atomic": 0.04567968509524375,
"volume": 481.614528518076,
"volume_molar": 13.1834112854404,
"formula_full": "Sr6 Bi6 N10",
"formula_reduced": "Sr3Bi3N5",
"formula_anonymous": "A3B3C5",
"energy": -120.95518255,
"energy_per_atom": -5.497962843181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.34518255,
"band_gap": 1.2530999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.423000Z",
"spacegroup": 2
},
{
"id": "mp-780728",
"created_at": "2022-09-04T14:44:42.932599Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.638836 0.000000 0.000000\n0.000000 5.898337 0.000000\n0.000000 0.000000 10.183705\nLi Mn F\n4 4 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.033858 0.750000 0.240289 Mn\n0.533858 0.250000 0.259711 Mn\n0.466142 0.750000 0.740289 Mn\n0.966142 0.250000 0.759711 Mn\n0.255997 0.750000 0.089696 F\n0.767890 0.501683 0.170413 F\n0.767890 0.998317 0.170413 F\n0.330199 0.250000 0.102337 F\n0.830199 0.750000 0.397663 F\n0.267890 0.001683 0.329587 F\n0.267890 0.498317 0.329587 F\n0.755997 0.250000 0.410304 F\n0.244003 0.750000 0.589696 F\n0.732110 0.501683 0.670413 F\n0.732110 0.998317 0.670413 F\n0.169801 0.250000 0.602337 F\n0.669801 0.750000 0.897663 F\n0.232110 0.001683 0.829587 F\n0.232110 0.498317 0.829587 F\n0.744003 0.250000 0.910304 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.286569534018348,
"density_atomic": 0.08613245587941014,
"volume": 278.6406094539001,
"volume_molar": 6.991720714931554,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -144.78121464,
"energy_per_atom": -6.03255061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.71721464,
"band_gap": 0.2607,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.99919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.801000Z",
"spacegroup": 62
},
{
"id": "mp-735596",
"created_at": "2022-09-04T14:45:02.467269Z",
"structure_string": "K8 Mo6 H8 O34\n1.0\n8.610077 0.000000 0.000000\n-2.063988 8.409443 0.000000\n-3.105928 -3.700472 11.504011\nK Mo H O\n8 6 8 34\ndirect\n0.434046 0.696183 0.575690 K\n0.565954 0.303817 0.424310 K\n0.765431 0.442728 0.038752 K\n0.234569 0.557272 0.961248 K\n0.157936 0.025311 0.916172 K\n0.842064 0.974689 0.083828 K\n0.926527 0.764999 0.521288 K\n0.073473 0.235001 0.478712 K\n0.771257 0.584511 0.774334 Mo\n0.228743 0.415489 0.225666 Mo\n0.799378 0.141967 0.738563 Mo\n0.200622 0.858033 0.261437 Mo\n0.413441 0.189543 0.727917 Mo\n0.586559 0.810457 0.272083 Mo\n0.202663 0.673580 0.705882 H\n0.797337 0.326420 0.294118 H\n0.039753 0.524808 0.645955 H\n0.960247 0.475192 0.354045 H\n0.501984 0.766951 0.833933 H\n0.498016 0.233049 0.166067 H\n0.411629 0.844644 0.914364 H\n0.588371 0.155356 0.085636 H\n0.825277 0.156862 0.906785 O\n0.174723 0.843138 0.093215 O\n0.979689 0.255108 0.892353 O\n0.020311 0.744892 0.107647 O\n0.935495 0.288658 0.670748 O\n0.064505 0.711342 0.329252 O\n0.764450 0.194145 0.588517 O\n0.235550 0.805855 0.411483 O\n0.469502 0.192216 0.897255 O\n0.530498 0.807784 0.102745 O\n0.403918 0.329087 0.874944 O\n0.596082 0.670913 0.125056 O\n0.374320 0.369238 0.660982 O\n0.625680 0.630762 0.339018 O\n0.416003 0.242841 0.581429 O\n0.583997 0.757159 0.418571 O\n0.702751 0.373383 0.793030 O\n0.297249 0.626617 0.206970 O\n0.553579 0.046830 0.699228 O\n0.446421 0.953170 0.300772 O\n0.851241 0.959407 0.701270 O\n0.148759 0.040593 0.298730 O\n0.212513 0.044254 0.675648 O\n0.787487 0.955746 0.324352 O\n0.679009 0.719241 0.851364 O\n0.320991 0.280759 0.148636 O\n0.994734 0.669967 0.834226 O\n0.005266 0.330033 0.165774 O\n0.711655 0.572987 0.624907 O\n0.288345 0.427013 0.375093 O\n0.126736 0.600674 0.627929 O\n0.873264 0.399326 0.372071 O\n0.392021 0.789630 0.832975 O\n0.607979 0.210370 0.167025 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Mo",
"H",
"O"
],
"chemical_system": "H-K-Mo-O",
"density": 2.871637497765569,
"density_atomic": 0.06723021066325802,
"volume": 832.9588654792742,
"volume_molar": 8.957492027153739,
"formula_full": "K8 Mo6 H8 O34",
"formula_reduced": "K4Mo3H4O17",
"formula_anonymous": "A3B4C4D17",
"energy": -362.65716066,
"energy_per_atom": -6.476020726071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.08716066,
"band_gap": 2.2189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.707000Z",
"spacegroup": 2
},
{
"id": "mp-554061",
"created_at": "2022-09-04T14:44:42.745898Z",
"structure_string": "Mn2 Sb2 S4 Br2\n1.0\n1.931327 6.362857 0.000000\n-1.931327 6.362857 0.000000\n0.000000 0.244434 9.595877\nMn Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.289642 0.289642 0.809434 Sb\n0.710358 0.710358 0.190566 Sb\n0.362050 0.362050 0.050483 S\n0.925485 0.925485 0.757559 S\n0.637950 0.637950 0.949517 S\n0.074515 0.074515 0.242441 S\n0.632671 0.632671 0.569186 Br\n0.367329 0.367329 0.430814 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"S",
"Br"
],
"chemical_system": "Br-Mn-S-Sb",
"density": 4.516466604746967,
"density_atomic": 0.042401122783077144,
"volume": 235.84281131326867,
"volume_molar": 14.202786069626244,
"formula_full": "Mn2 Sb2 S4 Br2",
"formula_reduced": "MnSbS2Br",
"formula_anonymous": "ABCD2",
"energy": -54.38235021,
"energy_per_atom": -5.438235021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.30235021,
"band_gap": 0.6737000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9967767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.981000Z",
"spacegroup": 12
},
{
"id": "mp-1209522",
"created_at": "2022-09-04T14:44:49.652146Z",
"structure_string": "Rb4 Mn6 Te8\n1.0\n-3.308940 6.402257 7.643897\n3.308940 -6.402257 7.643897\n3.308940 6.402257 -7.643897\nRb Mn Te\n4 6 8\ndirect\n0.122397 0.264960 0.387357 Rb\n0.877603 0.735040 0.612643 Rb\n0.622397 0.235040 0.857436 Rb\n0.377603 0.764960 0.142564 Rb\n0.250000 0.250000 0.000000 Mn\n0.750000 0.750000 0.000000 Mn\n0.517059 0.250000 0.267059 Mn\n0.482941 0.750000 0.732941 Mn\n0.982941 0.250000 0.732941 Mn\n0.017059 0.750000 0.267059 Mn\n0.486794 0.581357 0.357051 Te\n0.513206 0.418643 0.642949 Te\n0.224306 0.129743 0.642949 Te\n0.275694 0.918643 0.905437 Te\n0.775694 0.870257 0.357051 Te\n0.724306 0.081357 0.094563 Te\n0.013206 0.370257 0.094563 Te\n0.986794 0.629743 0.905437 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"Te"
],
"chemical_system": "Mn-Rb-Te",
"density": 4.3383991089427525,
"density_atomic": 0.027789177413766505,
"volume": 647.7341783813638,
"volume_molar": 21.67081331819734,
"formula_full": "Rb4 Mn6 Te8",
"formula_reduced": "Rb2Mn3Te4",
"formula_anonymous": "A2B3C4",
"energy": -95.95303962,
"energy_per_atom": -5.330724423333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.57703962,
"band_gap": 0.2427000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0021179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.830000Z",
"spacegroup": 72
},
{
"id": "mp-779689",
"created_at": "2022-09-04T14:45:02.151757Z",
"structure_string": "H12 N4\n1.0\n5.337411 0.000000 0.000000\n0.000000 5.337411 0.000000\n0.000000 0.000000 5.337411\nH N\n12 4\ndirect\n0.026403 0.504966 0.297241 H\n0.995034 0.702759 0.526403 H\n0.202759 0.973597 0.004966 H\n0.297241 0.026403 0.504966 H\n0.504966 0.297241 0.026403 H\n0.473597 0.495034 0.797241 H\n0.526403 0.995034 0.702759 H\n0.495034 0.797241 0.473597 H\n0.702759 0.526403 0.995034 H\n0.797241 0.473597 0.495034 H\n0.004966 0.202759 0.973597 H\n0.973597 0.004966 0.202759 H\n0.104725 0.104725 0.104725 N\n0.395275 0.895275 0.604725 N\n0.604725 0.395275 0.895275 N\n0.895275 0.604725 0.395275 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"H",
"N"
],
"chemical_system": "H-N",
"density": 0.7439522445955987,
"density_atomic": 0.10522720708988102,
"volume": 152.0519306982406,
"volume_molar": 5.722988309341063,
"formula_full": "H12 N4",
"formula_reduced": "H3N",
"formula_anonymous": "AB3",
"energy": -80.47035835,
"energy_per_atom": -5.029397396875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.02635835,
"band_gap": 3.7337,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.463000Z",
"spacegroup": 198
}
]
}