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=-decomposes_to&page=80",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=78",
"results": [
{
"id": "mp-555373",
"created_at": "2022-09-04T14:40:08.285636Z",
"structure_string": "V2 P4 Cl14 O8\n1.0\n8.412650 0.000000 0.000000\n-2.320898 8.248879 0.000000\n-2.474620 -1.096093 10.401731\nV P Cl O\n2 4 14 8\ndirect\n0.398168 0.347890 0.192481 V\n0.601832 0.652110 0.807519 V\n0.334674 0.646174 0.002104 P\n0.207361 0.253774 0.685472 P\n0.792639 0.746226 0.314528 P\n0.665326 0.353826 0.997896 P\n0.575118 0.251085 0.336645 Cl\n0.993233 0.686876 0.419280 Cl\n0.640726 0.168889 0.868788 Cl\n0.006767 0.313124 0.580720 Cl\n0.359274 0.831111 0.131212 Cl\n0.282952 0.133489 0.558483 Cl\n0.114568 0.630408 0.874679 Cl\n0.885432 0.369592 0.125321 Cl\n0.323744 0.481174 0.340954 Cl\n0.892786 0.914999 0.208767 Cl\n0.676256 0.518826 0.659046 Cl\n0.717048 0.866511 0.441517 Cl\n0.107214 0.085001 0.791233 Cl\n0.424882 0.748915 0.663355 Cl\n0.687721 0.510974 0.935896 O\n0.481080 0.697001 0.939126 O\n0.657542 0.606492 0.236684 O\n0.763797 0.810075 0.847088 O\n0.236203 0.189925 0.152912 O\n0.342458 0.393508 0.763316 O\n0.312279 0.489026 0.064104 O\n0.518920 0.302999 0.060874 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"V",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-V",
"density": 1.955660801857065,
"density_atomic": 0.0387904358217905,
"volume": 721.8274145883923,
"volume_molar": 15.524808196707772,
"formula_full": "V2 P4 Cl14 O8",
"formula_reduced": "VP2Cl7O4",
"formula_anonymous": "AB2C4D7",
"energy": -154.46396681,
"energy_per_atom": -5.516570243214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.97196681,
"band_gap": 2.0934,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.413000Z",
"spacegroup": 2
},
{
"id": "mp-695093",
"created_at": "2022-09-04T14:40:08.287264Z",
"structure_string": "Sr2 Ti2 Fe2 P6 O24\n1.0\n8.002406 -4.298483 0.000000\n8.002406 4.298483 0.000000\n5.693482 0.000000 7.078116\nSr Ti Fe P O\n2 2 2 6 24\ndirect\n0.998348 0.998348 0.998348 Sr\n0.498348 0.498348 0.498348 Sr\n0.149313 0.149313 0.149313 Ti\n0.649313 0.649313 0.649313 Ti\n0.350340 0.350340 0.350340 Fe\n0.850340 0.850340 0.850340 Fe\n0.748959 0.037814 0.465005 P\n0.037814 0.465005 0.748959 P\n0.465005 0.748959 0.037814 P\n0.537814 0.248959 0.965005 P\n0.965005 0.537814 0.248959 P\n0.248959 0.965005 0.537814 P\n0.267907 0.133589 0.514675 O\n0.514675 0.267907 0.133589 O\n0.928064 0.061318 0.283386 O\n0.133589 0.514675 0.267907 O\n0.575589 0.217070 0.434098 O\n0.767907 0.014675 0.633589 O\n0.061318 0.283386 0.928064 O\n0.217070 0.434098 0.575589 O\n0.434098 0.575589 0.217070 O\n0.363007 0.228983 0.992533 O\n0.717070 0.075589 0.934098 O\n0.992533 0.363007 0.228983 O\n0.014675 0.633589 0.767907 O\n0.283386 0.928064 0.061318 O\n0.633589 0.767907 0.014675 O\n0.561318 0.428064 0.783386 O\n0.783386 0.561318 0.428064 O\n0.934098 0.717070 0.075589 O\n0.228983 0.992533 0.363007 O\n0.428064 0.783386 0.561318 O\n0.863007 0.492533 0.728983 O\n0.075589 0.934098 0.717070 O\n0.492533 0.728983 0.863007 O\n0.728983 0.863007 0.492533 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sr-Ti",
"density": 3.2480824595924442,
"density_atomic": 0.07392971540625379,
"volume": 486.94898664461414,
"volume_molar": 8.145764834758964,
"formula_full": "Sr2 Ti2 Fe2 P6 O24",
"formula_reduced": "SrTiFe(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -291.72204629,
"energy_per_atom": -8.103390174722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.72204629,
"band_gap": 2.2525,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9990219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.011000Z",
"spacegroup": 161
},
{
"id": "mp-754549",
"created_at": "2022-09-04T14:40:08.324887Z",
"structure_string": "Na4 Cu2 O4\n1.0\n1.474710 -5.180876 0.000000\n1.474710 5.180876 0.000000\n0.000000 0.000000 8.241486\nNa Cu O\n4 2 4\ndirect\n0.147191 0.852809 0.331879 Na\n0.393522 0.606478 0.151461 Na\n0.852809 0.147191 0.831879 Na\n0.606478 0.393522 0.651461 Na\n0.122310 0.877690 0.996568 Cu\n0.877690 0.122310 0.496568 Cu\n0.274920 0.725080 0.596643 O\n0.517044 0.482956 0.908559 O\n0.482956 0.517044 0.408559 O\n0.725080 0.274920 0.096643 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 3.732199779792418,
"density_atomic": 0.07940624437749753,
"volume": 125.93468030624858,
"volume_molar": 7.583963713698289,
"formula_full": "Na4 Cu2 O4",
"formula_reduced": "Na2CuO2",
"formula_anonymous": "AB2C2",
"energy": -46.6548107,
"energy_per_atom": -4.66548107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.9068107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0026645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.016000Z",
"spacegroup": 36
},
{
"id": "mp-939487",
"created_at": "2022-09-04T14:40:08.308887Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n5.752878 0.000000 0.000000\n-2.040088 6.405637 0.000000\n-0.255249 -0.288422 4.949269\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.750941 0.389042 0.981473 H\n0.249059 0.610958 0.018527 H\n0.872139 0.773043 0.333502 H\n0.127861 0.226957 0.666498 H\n0.945675 0.589815 0.702916 H\n0.054325 0.410185 0.297084 H\n0.650399 0.154830 0.451005 H\n0.349601 0.845170 0.548995 H\n0.624160 0.423546 0.294689 H\n0.375840 0.576454 0.705311 H\n0.413020 0.265152 0.334038 H\n0.586980 0.734848 0.665962 H\n0.445424 0.761442 0.697747 N\n0.554576 0.238558 0.302253 N\n0.718542 0.207839 0.893897 O\n0.281458 0.792161 0.106103 O\n0.148337 0.282454 0.840038 O\n0.851663 0.717546 0.159962 O\n0.886278 0.765818 0.671083 O\n0.113722 0.234182 0.328917 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Cu",
"Sn",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-Sn",
"density": 2.8985481528785524,
"density_atomic": 0.12062411322725357,
"volume": 182.384760487751,
"volume_molar": 4.992485000618741,
"formula_full": "Cu1 Sn1 H12 N2 O6",
"formula_reduced": "CuSnH12(NO3)2",
"formula_anonymous": "ABC2D6E12",
"energy": -102.13093847,
"energy_per_atom": -4.642315385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.28693847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7231628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.297000Z",
"spacegroup": 2
},
{
"id": "mp-1035588",
"created_at": "2022-09-04T14:40:08.338577Z",
"structure_string": "K1 Mg14 Ga1 O16\n1.0\n8.602869 0.000000 0.000000\n0.000000 8.602869 -0.000000\n0.000000 -0.000000 4.392503\nK Mg Ga O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.249353 0.500000 Mg\n-0.000000 0.750647 0.500000 Mg\n0.500000 0.247036 0.500000 Mg\n0.500000 0.752964 0.500000 Mg\n0.249353 0.000000 0.500000 Mg\n0.247036 0.500000 0.500000 Mg\n0.750647 0.000000 0.500000 Mg\n0.752964 0.500000 0.500000 Mg\n0.247307 0.247307 -0.000000 Mg\n0.247307 0.752693 -0.000000 Mg\n0.752693 0.247307 0.000000 Mg\n0.752693 0.752693 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.276626 0.000000 -0.000000 O\n0.266027 0.500000 0.000000 O\n0.723374 0.000000 0.000000 O\n0.733973 0.500000 0.000000 O\n0.251494 0.251494 0.500000 O\n0.251494 0.748506 0.500000 O\n0.748506 0.251494 0.500000 O\n0.748506 0.748506 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.276626 0.000000 O\n-0.000000 0.723374 0.000000 O\n0.500000 0.266027 0.000000 O\n0.500000 0.733973 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-K-Mg-O",
"density": 3.601553364642579,
"density_atomic": 0.09843539583693406,
"volume": 325.0863140024398,
"volume_molar": 6.1178610689757855,
"formula_full": "K1 Mg14 Ga1 O16",
"formula_reduced": "KMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -195.42217119,
"energy_per_atom": -6.1069428496875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.43017119,
"band_gap": 6.115600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.563000Z",
"spacegroup": 123
},
{
"id": "mp-1197664",
"created_at": "2022-09-04T14:40:08.362130Z",
"structure_string": "K6 Li6 P12 O38\n1.0\n6.193567 -7.631266 0.000000\n6.193567 7.631266 0.000000\n-3.209129 0.000000 9.289671\nK Li P O\n6 6 12 38\ndirect\n0.529582 0.941041 0.784374 K\n0.784374 0.529582 0.941041 K\n0.941041 0.784374 0.529582 K\n0.470418 0.058959 0.215626 K\n0.215626 0.470418 0.058959 K\n0.058959 0.215626 0.470418 K\n0.018222 0.483649 0.729215 Li\n0.729215 0.018222 0.483649 Li\n0.483649 0.729215 0.018222 Li\n0.981778 0.516351 0.270785 Li\n0.270785 0.981778 0.516351 Li\n0.516351 0.270785 0.981778 Li\n0.196404 0.074415 0.832351 P\n0.832351 0.196404 0.074415 P\n0.074415 0.832351 0.196404 P\n0.803596 0.925585 0.167649 P\n0.167649 0.803596 0.925585 P\n0.925585 0.167649 0.803596 P\n0.268635 0.642335 0.502762 P\n0.502762 0.268635 0.642335 P\n0.642335 0.502762 0.268635 P\n0.731365 0.357665 0.497238 P\n0.497238 0.731365 0.357665 P\n0.357665 0.497238 0.731365 P\n0.087356 0.164824 0.885224 O\n0.885224 0.087356 0.164824 O\n0.164824 0.885224 0.087356 O\n0.912644 0.835176 0.114776 O\n0.114776 0.912644 0.835176 O\n0.835176 0.114776 0.912644 O\n0.193273 0.070232 0.678517 O\n0.678517 0.193273 0.070232 O\n0.070232 0.678517 0.193273 O\n0.806727 0.929768 0.321483 O\n0.321483 0.806727 0.929768 O\n0.929768 0.321483 0.806727 O\n0.948430 0.334622 0.129077 O\n0.129077 0.948430 0.334622 O\n0.334622 0.129077 0.948430 O\n0.051570 0.665378 0.870923 O\n0.870923 0.051570 0.665378 O\n0.665378 0.870923 0.051570 O\n0.374336 0.613425 0.637258 O\n0.637258 0.374336 0.613425 O\n0.613425 0.637258 0.374336 O\n0.625664 0.386575 0.362742 O\n0.362742 0.625664 0.386575 O\n0.386575 0.362742 0.625664 O\n0.133104 0.522907 0.440826 O\n0.440826 0.133104 0.522907 O\n0.522907 0.440826 0.133104 O\n0.866896 0.477093 0.559174 O\n0.559174 0.866896 0.477093 O\n0.477093 0.559174 0.866896 O\n0.448302 0.738465 0.205320 O\n0.205320 0.448302 0.738465 O\n0.738465 0.205320 0.448302 O\n0.551698 0.261535 0.794680 O\n0.794680 0.551698 0.261535 O\n0.261535 0.794680 0.551698 O\n0.744488 0.744488 0.744488 O\n0.255512 0.255512 0.255512 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"K",
"Li",
"P",
"O"
],
"chemical_system": "K-Li-O-P",
"density": 2.374847655005726,
"density_atomic": 0.07060312573807342,
"volume": 878.1480897886919,
"volume_molar": 8.5295667819881,
"formula_full": "K6 Li6 P12 O38",
"formula_reduced": "K3Li3P6O19",
"formula_anonymous": "A3B3C6D19",
"energy": -428.31941262,
"energy_per_atom": -6.908377622903226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.21341262,
"band_gap": 0.0002999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0293888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.614000Z",
"spacegroup": 148
},
{
"id": "mp-1245955",
"created_at": "2022-09-04T14:40:08.651319Z",
"structure_string": "Cr1 Mo2 N3\n1.0\n6.123044 -0.146317 -0.133808\n0.715293 2.729323 0.000000\n10.501821 -2.752286 3.267106\nCr Mo N\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.646900 Mo\n0.000000 0.000000 0.353100 Mo\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.827077 N\n0.000000 0.000000 0.172923 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cr",
"Mo",
"N"
],
"chemical_system": "Cr-Mo-N",
"density": 8.041048722475953,
"density_atomic": 0.1016263817738804,
"volume": 59.03978765425353,
"volume_molar": 5.925765194907083,
"formula_full": "Cr1 Mo2 N3",
"formula_reduced": "CrMo2N3",
"formula_anonymous": "AB2C3",
"energy": -57.62282496,
"energy_per_atom": -9.603804160000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.53982495999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.022621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.778000Z",
"spacegroup": 71
},
{
"id": "mp-696482",
"created_at": "2022-09-04T14:40:11.431772Z",
"structure_string": "H6 Se3 N3 O12\n1.0\n4.203692 9.131786 0.000000\n-4.203692 9.131786 0.000000\n0.000000 0.172481 4.751189\nH Se N O\n6 3 3 12\ndirect\n0.066438 0.123627 0.707409 H\n0.876373 0.933562 0.292591 H\n0.936406 0.400862 0.964239 H\n0.599138 0.063594 0.035761 H\n0.999203 0.635659 0.408615 H\n0.364341 0.000797 0.591385 H\n0.053498 0.946502 0.000000 Se\n0.748473 0.596513 0.611428 Se\n0.403487 0.251527 0.388572 Se\n0.233455 0.114043 0.587401 N\n0.885957 0.766545 0.412599 N\n0.571111 0.428889 0.000000 N\n0.962977 0.144797 0.811037 O\n0.855203 0.037023 0.188963 O\n0.201530 0.903763 0.210781 O\n0.096237 0.798470 0.789219 O\n0.871490 0.528007 0.941275 O\n0.471993 0.128510 0.058725 O\n0.752441 0.789516 0.538812 O\n0.210484 0.247559 0.461188 O\n0.480042 0.451965 0.809855 O\n0.548035 0.519958 0.190145 O\n0.543811 0.726324 0.707062 O\n0.273676 0.456189 0.292938 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se",
"density": 2.171172954268737,
"density_atomic": 0.0657949143065751,
"volume": 364.7698344612268,
"volume_molar": 9.152897033864194,
"formula_full": "H6 Se3 N3 O12",
"formula_reduced": "H2SeNO4",
"formula_anonymous": "ABC2D4",
"energy": -131.73487868,
"energy_per_atom": -5.488953278333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.49087868,
"band_gap": 1.1286,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0102993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.277000Z",
"spacegroup": 5
},
{
"id": "mp-1201400",
"created_at": "2022-09-04T14:40:11.479384Z",
"structure_string": "Ba8 Si8 S48 O168\n1.0\n0.000000 -13.774874 0.000000\n-15.574684 0.000000 0.000000\n0.000000 0.000000 -16.756349\nBa Si S O\n8 8 48 168\ndirect\n0.760010 0.701241 0.992520 Ba\n0.739990 0.201241 0.007480 Ba\n0.260010 0.298759 0.507480 Ba\n0.239990 0.798759 0.492520 Ba\n0.239990 0.298759 0.007480 Ba\n0.260010 0.798759 0.992520 Ba\n0.739990 0.701241 0.492520 Ba\n0.760010 0.201241 0.507480 Ba\n0.873673 0.895441 0.748567 Si\n0.626327 0.395441 0.251433 Si\n0.373673 0.104559 0.751433 Si\n0.126327 0.604559 0.248567 Si\n0.126327 0.104559 0.251433 Si\n0.373673 0.604559 0.748567 Si\n0.626327 0.895441 0.248567 Si\n0.873673 0.395441 0.751433 Si\n0.976265 0.865155 0.906716 S\n0.523735 0.365155 0.093284 S\n0.476265 0.134845 0.593284 S\n0.023735 0.634845 0.406716 S\n0.023735 0.134845 0.093284 S\n0.476265 0.634845 0.906716 S\n0.523735 0.865155 0.406716 S\n0.976265 0.365155 0.593284 S\n0.742359 0.738842 0.753178 S\n0.757641 0.238842 0.246822 S\n0.242359 0.261158 0.746822 S\n0.257641 0.761158 0.253178 S\n0.257641 0.261158 0.246822 S\n0.242359 0.761158 0.753178 S\n0.757641 0.738842 0.253178 S\n0.742359 0.238842 0.746822 S\n0.968023 0.849265 0.590296 S\n0.531977 0.349265 0.409704 S\n0.468023 0.150735 0.909704 S\n0.031977 0.650735 0.090296 S\n0.031977 0.150735 0.409704 S\n0.468023 0.650735 0.590296 S\n0.531977 0.849265 0.090296 S\n0.968023 0.349265 0.909704 S\n0.794401 0.950900 0.910177 S\n0.705599 0.450900 0.089823 S\n0.294401 0.049100 0.589823 S\n0.205599 0.549100 0.410177 S\n0.205599 0.049100 0.089823 S\n0.294401 0.549100 0.910177 S\n0.705599 0.950900 0.410177 S\n0.794401 0.450900 0.589823 S\n0.947178 0.029690 0.631411 S\n0.552822 0.529690 0.368589 S\n0.447178 0.970310 0.868589 S\n0.052822 0.470310 0.131411 S\n0.052822 0.970310 0.368589 S\n0.447178 0.470310 0.631411 S\n0.552822 0.029690 0.131411 S\n0.947178 0.529690 0.868589 S\n0.671035 0.881615 0.666040 S\n0.828965 0.381615 0.333960 S\n0.171035 0.118385 0.833960 S\n0.328965 0.618385 0.166040 S\n0.328965 0.118385 0.333960 S\n0.171035 0.618385 0.666040 S\n0.828965 0.881615 0.166040 S\n0.671035 0.381615 0.833960 S\n0.766080 0.697232 0.679151 O\n0.733920 0.197232 0.320849 O\n0.266080 0.302768 0.820849 O\n0.233920 0.802768 0.179151 O\n0.233920 0.302768 0.320849 O\n0.266080 0.802768 0.679151 O\n0.733920 0.697232 0.179151 O\n0.766080 0.197232 0.820849 O\n0.824976 0.796172 0.782614 O\n0.675024 0.296172 0.217386 O\n0.324976 0.203828 0.717386 O\n0.175024 0.703828 0.282614 O\n0.175024 0.203828 0.217386 O\n0.324976 0.703828 0.782614 O\n0.675024 0.796172 0.282614 O\n0.824976 0.296172 0.717386 O\n0.907066 0.794715 0.542994 O\n0.592934 0.294715 0.457006 O\n0.407066 0.205285 0.957006 O\n0.092934 0.705285 0.042994 O\n0.092934 0.205285 0.457006 O\n0.407066 0.705285 0.542994 O\n0.592934 0.794715 0.042994 O\n0.907066 0.294715 0.957006 O\n0.655139 0.808476 0.737293 O\n0.844861 0.308476 0.262707 O\n0.155139 0.191524 0.762707 O\n0.344861 0.691524 0.237293 O\n0.344861 0.191524 0.262707 O\n0.155139 0.691524 0.737293 O\n0.844861 0.808476 0.237293 O\n0.655139 0.308476 0.762707 O\n0.927644 0.945373 0.571113 O\n0.572356 0.445373 0.428887 O\n0.427644 0.054627 0.928887 O\n0.072356 0.554627 0.071113 O\n0.072356 0.054627 0.428887 O\n0.427644 0.554627 0.571113 O\n0.572356 0.945373 0.071113 O\n0.927644 0.445373 0.928887 O\n0.806676 0.957727 0.820126 O\n0.693324 0.457727 0.179874 O\n0.306676 0.042273 0.679874 O\n0.193324 0.542273 0.320126 O\n0.193324 0.042273 0.179874 O\n0.306676 0.542273 0.820126 O\n0.693324 0.957727 0.320126 O\n0.806676 0.457727 0.679874 O\n0.972308 0.882387 0.817191 O\n0.527692 0.382387 0.182809 O\n0.472308 0.117613 0.682809 O\n0.027692 0.617613 0.317191 O\n0.027692 0.117613 0.182809 O\n0.472308 0.617613 0.817191 O\n0.527692 0.882387 0.317191 O\n0.972308 0.382387 0.682809 O\n0.907524 0.943525 0.941860 O\n0.592476 0.443525 0.058140 O\n0.407524 0.056475 0.558140 O\n0.092476 0.556475 0.441860 O\n0.092476 0.056475 0.058140 O\n0.407524 0.556475 0.941860 O\n0.592476 0.943525 0.441860 O\n0.907524 0.443525 0.558140 O\n0.924151 0.993423 0.713812 O\n0.575849 0.493423 0.286188 O\n0.424151 0.006577 0.786188 O\n0.075849 0.506577 0.213812 O\n0.075849 0.006577 0.286188 O\n0.424151 0.506577 0.713812 O\n0.575849 0.993423 0.213812 O\n0.924151 0.493423 0.786188 O\n0.743893 0.874152 0.932658 O\n0.756107 0.374152 0.067342 O\n0.243893 0.125848 0.567342 O\n0.256107 0.625848 0.432658 O\n0.256107 0.125848 0.067342 O\n0.243893 0.625848 0.932658 O\n0.756107 0.874152 0.432658 O\n0.743893 0.374152 0.567342 O\n0.931961 0.784723 0.927818 O\n0.568039 0.284723 0.072182 O\n0.431961 0.215277 0.572182 O\n0.068039 0.715277 0.427818 O\n0.068039 0.215277 0.072182 O\n0.431961 0.715277 0.927818 O\n0.568039 0.784723 0.427818 O\n0.931961 0.284723 0.572182 O\n0.070035 0.885499 0.937481 O\n0.429965 0.385499 0.062519 O\n0.570035 0.114501 0.562519 O\n0.929965 0.614501 0.437481 O\n0.929965 0.114501 0.062519 O\n0.570035 0.614501 0.937481 O\n0.429965 0.885499 0.437481 O\n0.070035 0.385499 0.562519 O\n0.764200 0.031696 0.941881 O\n0.735800 0.531696 0.058119 O\n0.264200 0.968304 0.558119 O\n0.235800 0.468304 0.441881 O\n0.235800 0.968304 0.058119 O\n0.264200 0.468304 0.941881 O\n0.735800 0.031696 0.441881 O\n0.764200 0.531696 0.558119 O\n0.947771 0.837536 0.678759 O\n0.552229 0.337536 0.321241 O\n0.447771 0.162464 0.821241 O\n0.052229 0.662464 0.178759 O\n0.052229 0.162464 0.321241 O\n0.447771 0.662464 0.678759 O\n0.552229 0.837536 0.178759 O\n0.947771 0.337536 0.821241 O\n0.706930 0.690319 0.819565 O\n0.793070 0.190319 0.180435 O\n0.206930 0.309681 0.680435 O\n0.293070 0.809681 0.319565 O\n0.293070 0.309681 0.180435 O\n0.206930 0.809681 0.819565 O\n0.793070 0.690319 0.319565 O\n0.706930 0.190319 0.680435 O\n0.776672 0.907946 0.678515 O\n0.723328 0.407946 0.321485 O\n0.276672 0.092054 0.821485 O\n0.223328 0.592054 0.178515 O\n0.223328 0.092054 0.321485 O\n0.276672 0.592054 0.678515 O\n0.723328 0.907946 0.178515 O\n0.776672 0.407946 0.821485 O\n0.070804 0.847799 0.576713 O\n0.429196 0.347799 0.423287 O\n0.570804 0.152201 0.923287 O\n0.929196 0.652201 0.076713 O\n0.929196 0.152201 0.423287 O\n0.570804 0.652201 0.576713 O\n0.429196 0.847799 0.076713 O\n0.070804 0.347799 0.923287 O\n0.662965 0.837316 0.590917 O\n0.837035 0.337316 0.409083 O\n0.162965 0.162684 0.909083 O\n0.337035 0.662684 0.090917 O\n0.337035 0.162684 0.409083 O\n0.162965 0.662684 0.590917 O\n0.837035 0.837316 0.090917 O\n0.662965 0.337316 0.909083 O\n0.046396 0.053998 0.625606 O\n0.453604 0.553998 0.374394 O\n0.546396 0.946002 0.874394 O\n0.953604 0.446002 0.125606 O\n0.953604 0.946002 0.374394 O\n0.546396 0.446002 0.625606 O\n0.453604 0.053998 0.125606 O\n0.046396 0.553998 0.874394 O\n0.872269 0.087324 0.605381 O\n0.627731 0.587324 0.394619 O\n0.372269 0.912676 0.894619 O\n0.127731 0.412676 0.105381 O\n0.127731 0.912676 0.394619 O\n0.372269 0.412676 0.605381 O\n0.627731 0.087324 0.105381 O\n0.872269 0.587324 0.894619 O\n0.604345 0.947564 0.686035 O\n0.895655 0.447564 0.313965 O\n0.104345 0.052436 0.813965 O\n0.395655 0.552436 0.186035 O\n0.395655 0.052436 0.313965 O\n0.104345 0.552436 0.686035 O\n0.895655 0.947564 0.186035 O\n0.604345 0.447564 0.813965 O\n",
"nsites": 232,
"nelements": 4,
"elements": [
"Ba",
"Si",
"S",
"O"
],
"chemical_system": "Ba-O-S-Si",
"density": 2.563780155006996,
"density_atomic": 0.0645359501944301,
"volume": 3594.8955473816386,
"volume_molar": 9.331451294754086,
"formula_full": "Ba8 Si8 S48 O168",
"formula_reduced": "BaSi(S2O7)3",
"formula_anonymous": "ABC6D21",
"energy": -1558.27296871,
"energy_per_atom": -6.716693830646552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1442.85696871,
"band_gap": 5.2986,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.121000Z",
"spacegroup": 61
},
{
"id": "mp-1217822",
"created_at": "2022-09-04T14:40:11.485229Z",
"structure_string": "Ta1 V1 C2\n1.0\n5.049730 -1.540289 0.000000\n5.049730 1.540289 0.000000\n4.579905 0.000000 2.626164\nTa V C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 V\n0.254055 0.254055 0.254055 C\n0.745945 0.745945 0.745945 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"V",
"C"
],
"chemical_system": "C-Ta-V",
"density": 10.401966888073838,
"density_atomic": 0.09791241901179402,
"volume": 40.85283603827805,
"volume_molar": 6.150538226692778,
"formula_full": "Ta1 V1 C2",
"formula_reduced": "TaVC2",
"formula_anonymous": "ABC2",
"energy": -41.24556619,
"energy_per_atom": -10.3113915475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.24556619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.794000Z",
"spacegroup": 166
},
{
"id": "mp-13971",
"created_at": "2022-09-04T14:40:11.637833Z",
"structure_string": "Nd2 Se1 O2\n1.0\n2.009175 -3.479994 0.000000\n2.009175 3.479994 0.000000\n0.000000 0.000000 7.072978\nNd Se O\n2 1 2\ndirect\n0.666667 0.333333 0.711191 Nd\n0.333333 0.666667 0.288809 Nd\n0.000000 0.000000 0.000000 Se\n0.666667 0.333333 0.374455 O\n0.333333 0.666667 0.625545 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Se",
"O"
],
"chemical_system": "Nd-O-Se",
"density": 6.706178842125372,
"density_atomic": 0.05055236064208592,
"volume": 98.90734945891712,
"volume_molar": 11.912679612802174,
"formula_full": "Nd2 Se1 O2",
"formula_reduced": "Nd2SeO2",
"formula_anonymous": "AB2C2",
"energy": -39.81088518999999,
"energy_per_atom": -7.962177037999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.96488519,
"band_gap": 2.1511,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.095000Z",
"spacegroup": 164
},
{
"id": "mp-1371447",
"created_at": "2022-09-04T14:40:05.501090Z",
"structure_string": "Al4 Sb4 O12\n1.0\n5.259396 0.000000 0.000000\n0.000000 5.351299 0.000000\n0.000000 0.000000 9.212671\nAl Sb O\n4 4 12\ndirect\n0.959344 0.535113 0.750000 Al\n0.459344 0.964887 0.250000 Al\n0.540656 0.035113 0.750000 Al\n0.040656 0.464887 0.250000 Al\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.632411 0.855619 0.401760 O\n0.132411 0.644381 0.598240 O\n0.867589 0.355619 0.098240 O\n0.367589 0.144381 0.901760 O\n0.367589 0.144381 0.598240 O\n0.867589 0.355619 0.401760 O\n0.132411 0.644381 0.901760 O\n0.632411 0.855619 0.098240 O\n0.160288 0.785195 0.250000 O\n0.660288 0.714805 0.750000 O\n0.339712 0.285195 0.250000 O\n0.839712 0.214805 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb",
"density": 5.039883847069207,
"density_atomic": 0.0771346199999213,
"volume": 259.2869453433543,
"volume_molar": 7.807312410440532,
"formula_full": "Al4 Sb4 O12",
"formula_reduced": "AlSbO3",
"formula_anonymous": "ABC3",
"energy": -135.85936349,
"energy_per_atom": -6.7929681744999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.61536349,
"band_gap": 0.3245999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.458000Z",
"spacegroup": 62
}
]
}