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_magnetic&page=12149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12147",
"results": [
{
"id": "mp-1111990",
"created_at": "2022-09-04T14:43:14.804776Z",
"structure_string": "K2 Sc1 Hg1 Cl6\n1.0\n0.000000 5.394535 5.394535\n5.394535 0.000000 5.394535\n5.394535 5.394535 0.000000\nK Sc Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.768673 0.231327 0.231327 Cl\n0.231327 0.231327 0.768673 Cl\n0.231327 0.768673 0.768673 Cl\n0.231327 0.768673 0.231327 Cl\n0.768673 0.231327 0.768673 Cl\n0.768673 0.768673 0.231327 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Sc",
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-K-Sc",
"density": 2.837231781947494,
"density_atomic": 0.03184989161986644,
"volume": 313.9728109392522,
"volume_molar": 18.907884622890446,
"formula_full": "K2 Sc1 Hg1 Cl6",
"formula_reduced": "K2ScHgCl6",
"formula_anonymous": "ABC2D6",
"energy": -39.82651824,
"energy_per_atom": -3.982651824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.14251824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6603468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.172000Z",
"spacegroup": 225
},
{
"id": "mp-1196742",
"created_at": "2022-09-04T14:43:14.805538Z",
"structure_string": "U1 Mo12 O60\n1.0\n8.244958 -6.728627 0.000000\n8.244958 6.728627 0.000000\n2.753794 0.000000 10.279609\nU Mo O\n1 12 60\ndirect\n0.000000 0.000000 0.000000 U\n0.148359 0.667338 0.060881 Mo\n0.667338 0.060881 0.148359 Mo\n0.060881 0.148359 0.667338 Mo\n0.851641 0.332662 0.939119 Mo\n0.332662 0.939119 0.851641 Mo\n0.939119 0.851641 0.332662 Mo\n0.834112 0.724363 0.054905 Mo\n0.724363 0.054905 0.834112 Mo\n0.054905 0.834112 0.724363 Mo\n0.165888 0.275637 0.945095 Mo\n0.275637 0.945095 0.165888 Mo\n0.945095 0.165888 0.275637 Mo\n0.790164 0.674381 0.927707 O\n0.674381 0.927707 0.790164 O\n0.927707 0.790164 0.674381 O\n0.209836 0.325619 0.072293 O\n0.325619 0.072293 0.209836 O\n0.072293 0.209836 0.325619 O\n0.716120 0.683310 0.186034 O\n0.683310 0.186034 0.716120 O\n0.186034 0.716120 0.683310 O\n0.283880 0.316690 0.813966 O\n0.316690 0.813966 0.283880 O\n0.813966 0.283880 0.316690 O\n0.016861 0.791614 0.916705 O\n0.791614 0.916705 0.016861 O\n0.916705 0.016861 0.791614 O\n0.983139 0.208386 0.083295 O\n0.208386 0.083295 0.983139 O\n0.083295 0.983139 0.208386 O\n0.986620 0.583457 0.096112 O\n0.583457 0.096112 0.986620 O\n0.096112 0.986620 0.583457 O\n0.013380 0.416543 0.903888 O\n0.416543 0.903888 0.013380 O\n0.903888 0.013380 0.416543 O\n0.972362 0.805405 0.153760 O\n0.805405 0.153760 0.972362 O\n0.153760 0.972362 0.805405 O\n0.027638 0.194595 0.846240 O\n0.194595 0.846240 0.027638 O\n0.846240 0.027638 0.194595 O\n0.246061 0.595074 0.936807 O\n0.595074 0.936807 0.246061 O\n0.936807 0.246061 0.595074 O\n0.753939 0.404926 0.063193 O\n0.404926 0.063193 0.753939 O\n0.063193 0.753939 0.404926 O\n0.218255 0.598427 0.196711 O\n0.598427 0.196711 0.218255 O\n0.196711 0.218255 0.598427 O\n0.781745 0.401573 0.803289 O\n0.401573 0.803289 0.781745 O\n0.803289 0.781745 0.401573 O\n0.042248 0.524840 0.722602 O\n0.524840 0.722602 0.042248 O\n0.722602 0.042248 0.524840 O\n0.957752 0.475160 0.277398 O\n0.475160 0.277398 0.957752 O\n0.277398 0.957752 0.475160 O\n0.356678 0.263726 0.381278 O\n0.263726 0.381278 0.356678 O\n0.381278 0.356678 0.263726 O\n0.643322 0.736274 0.618722 O\n0.736274 0.618722 0.643322 O\n0.618722 0.643322 0.736274 O\n0.522021 0.606748 0.409602 O\n0.606748 0.409602 0.522021 O\n0.409602 0.522021 0.606748 O\n0.477979 0.393252 0.590398 O\n0.393252 0.590398 0.477979 O\n0.590398 0.477979 0.393252 O\n",
"nsites": 73,
"nelements": 3,
"elements": [
"U",
"Mo",
"O"
],
"chemical_system": "Mo-O-U",
"density": 3.420275385912116,
"density_atomic": 0.06400315265160995,
"volume": 1140.5688153732492,
"volume_molar": 9.4091314419783,
"formula_full": "U1 Mo12 O60",
"formula_reduced": "U(MoO5)12",
"formula_anonymous": "AB12C60",
"energy": -479.86935545,
"energy_per_atom": -6.573552814383562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.44535545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9427459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.863000Z",
"spacegroup": 148
},
{
"id": "mp-1369444",
"created_at": "2022-09-04T14:43:17.580961Z",
"structure_string": "Ni8 O16\n1.0\n2.803727 0.000000 0.000000\n0.000000 8.286073 0.000000\n0.000000 0.000000 9.910772\nNi O\n8 16\ndirect\n0.750000 0.450086 0.383998 Ni\n0.750000 0.950086 0.116002 Ni\n0.250000 0.549914 0.616002 Ni\n0.250000 0.049914 0.883998 Ni\n0.750000 0.409964 0.902512 Ni\n0.250000 0.090036 0.402512 Ni\n0.750000 0.909964 0.597488 Ni\n0.250000 0.590036 0.097488 Ni\n0.750000 0.616880 0.974077 O\n0.250000 0.088535 0.067449 O\n0.750000 0.688558 0.660904 O\n0.250000 0.811442 0.160904 O\n0.250000 0.383120 0.025923 O\n0.250000 0.941561 0.715418 O\n0.250000 0.311442 0.339096 O\n0.750000 0.411465 0.567449 O\n0.750000 0.116880 0.525923 O\n0.750000 0.058439 0.284582 O\n0.250000 0.441561 0.784582 O\n0.250000 0.883120 0.474077 O\n0.750000 0.558439 0.215418 O\n0.750000 0.911465 0.932551 O\n0.250000 0.588535 0.432551 O\n0.750000 0.188558 0.839096 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 5.232594222178278,
"density_atomic": 0.10423636968827522,
"volume": 230.24593116369422,
"volume_molar": 5.7773891953543215,
"formula_full": "Ni8 O16",
"formula_reduced": "NiO2",
"formula_anonymous": "AB2",
"energy": -139.84392709,
"energy_per_atom": -5.826830295416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.52392709,
"band_gap": 0.0194,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0074091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.566000Z",
"spacegroup": 62
},
{
"id": "mp-1518813",
"created_at": "2022-09-04T14:43:14.760853Z",
"structure_string": "Ba4 Na4 Pr4 Mn4 O24\n1.0\n8.478268 0.000000 0.000000\n0.000000 8.434611 0.000000\n0.000000 0.000000 8.460983\nBa Na Pr Mn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n-0.000000 0.000000 0.500000 Na\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.750000 0.250000 Mn\n0.750000 0.250000 0.250000 Mn\n0.974581 0.226278 0.273973 O\n0.025419 0.773722 0.273973 O\n0.025419 0.226278 0.726027 O\n0.974581 0.773722 0.726027 O\n0.267935 0.974635 0.222028 O\n0.267935 0.025365 0.777972 O\n0.732065 0.025365 0.222028 O\n0.732065 0.974635 0.777972 O\n0.223986 0.266669 0.974068 O\n0.776014 0.266669 0.025932 O\n0.223986 0.733331 0.025932 O\n0.776014 0.733331 0.974068 O\n0.525419 0.273722 0.226027 O\n0.474581 0.726278 0.226027 O\n0.474581 0.273722 0.773973 O\n0.525419 0.726278 0.773973 O\n0.232065 0.525365 0.277972 O\n0.232065 0.474635 0.722028 O\n0.767935 0.474635 0.277972 O\n0.767935 0.525365 0.722028 O\n0.276014 0.233331 0.525932 O\n0.723986 0.233331 0.474068 O\n0.276014 0.766669 0.474068 O\n0.723986 0.766669 0.525932 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Pr",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Na-O-Pr",
"density": 4.96371819241091,
"density_atomic": 0.06610997155966533,
"volume": 605.0524460428688,
"volume_molar": 9.109277493131152,
"formula_full": "Ba4 Na4 Pr4 Mn4 O24",
"formula_reduced": "BaNaPrMnO6",
"formula_anonymous": "ABCDE6",
"energy": -278.63789019,
"energy_per_atom": -6.9659472547500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.47789019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.839000Z",
"spacegroup": 48
},
{
"id": "mp-1201407",
"created_at": "2022-09-04T14:43:07.391466Z",
"structure_string": "V8 Co2 H8 C8 N4 O20\n1.0\n3.551440 -7.225555 0.000000\n3.551440 7.225555 0.000000\n0.000000 0.000000 11.684424\nV Co H C N O\n8 2 8 8 4 20\ndirect\n0.347438 0.922582 0.604174 V\n0.077418 0.652562 0.395825 V\n0.347438 0.922582 0.895825 V\n0.077418 0.652562 0.104175 V\n0.652562 0.077418 0.395826 V\n0.922582 0.347438 0.604174 V\n0.652562 0.077418 0.104175 V\n0.922582 0.347438 0.895826 V\n0.174551 0.174551 0.750000 Co\n0.825449 0.825449 0.250000 Co\n0.851166 0.851166 0.571281 H\n0.148834 0.148834 0.428719 H\n0.851166 0.851166 0.928719 H\n0.148834 0.148834 0.071281 H\n0.496052 0.496052 0.573916 H\n0.503948 0.503948 0.426084 H\n0.496052 0.496052 0.926084 H\n0.503948 0.503948 0.073916 H\n0.773607 0.773607 0.651580 C\n0.226393 0.226393 0.348420 C\n0.773607 0.773607 0.848420 C\n0.226393 0.226393 0.151580 C\n0.577323 0.577323 0.652375 C\n0.422677 0.422677 0.347625 C\n0.577323 0.577323 0.847625 C\n0.422677 0.422677 0.152375 C\n0.479165 0.479165 0.750000 N\n0.520835 0.520835 0.250000 N\n0.870919 0.870919 0.750000 N\n0.129081 0.129081 0.250000 N\n0.274581 0.075851 0.623383 O\n0.924149 0.725419 0.376617 O\n0.274581 0.075851 0.876617 O\n0.924149 0.725419 0.123383 O\n0.725419 0.924149 0.376617 O\n0.075851 0.274581 0.623383 O\n0.725419 0.924149 0.123383 O\n0.075851 0.274581 0.876617 O\n0.356952 0.901054 0.431792 O\n0.098946 0.643048 0.568208 O\n0.356952 0.901054 0.068208 O\n0.098946 0.643048 0.931792 O\n0.643048 0.098946 0.568208 O\n0.901054 0.356952 0.431792 O\n0.643048 0.098946 0.931792 O\n0.901054 0.356952 0.068208 O\n0.375657 0.862055 0.750000 O\n0.137945 0.624343 0.250000 O\n0.624343 0.137945 0.250000 O\n0.862055 0.375657 0.750000 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"V",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-V",
"density": 2.784486313974243,
"density_atomic": 0.08337906247123215,
"volume": 599.6709307837473,
"volume_molar": 7.222605509719887,
"formula_full": "V8 Co2 H8 C8 N4 O20",
"formula_reduced": "V4CoH4C4(NO5)2",
"formula_anonymous": "AB2C4D4E4F10",
"energy": -388.14001029,
"energy_per_atom": -7.7628002058000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.08001029,
"band_gap": 0.8250000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9989829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.390000Z",
"spacegroup": 63
},
{
"id": "mp-1235388",
"created_at": "2022-09-04T14:43:14.770909Z",
"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.830898 0.000000 0.000000\n0.000000 4.110701 0.000000\n0.000000 0.000000 12.797152\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.500000 0.112645 Ba\n0.500000 0.500000 0.797555 Ba\n0.500000 0.000000 0.265231 Li\n0.500000 0.500000 0.509403 Sm\n0.000000 0.000000 0.978102 Co\n0.000000 0.000000 0.399098 Cu\n0.000000 0.000000 0.637948 Cu\n0.500000 0.000000 0.404148 O\n0.500000 0.000000 0.627035 O\n0.000000 0.000000 0.133136 O\n0.000000 0.000000 0.838566 O\n0.000000 0.500000 0.392474 O\n0.000000 0.500000 0.630270 O\n0.000000 0.500000 0.979946 O\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Li-O-Sm",
"density": 6.014892506747451,
"density_atomic": 0.06947014892207268,
"volume": 201.5254064836443,
"volume_molar": 8.66867403257659,
"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
"formula_reduced": "Ba2LiSmCoCu2O7",
"formula_anonymous": "ABCD2E2F7",
"energy": -88.903949,
"energy_per_atom": -6.3502820714285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.456949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6076082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.660000Z",
"spacegroup": 25
},
{
"id": "mp-775798",
"created_at": "2022-09-04T14:43:07.098457Z",
"structure_string": "Li4 Mn5 V1 P6 O24\n1.0\n8.571066 0.000000 0.000000\n3.932634 7.701329 0.000000\n3.982008 2.532751 7.330249\nLi Mn V P O\n4 5 1 6 24\ndirect\n0.744264 0.148653 0.358956 Li\n0.267372 0.851878 0.646645 Li\n0.643540 0.265298 0.855181 Li\n0.853602 0.647680 0.266718 Li\n0.016077 0.002377 0.991984 Mn\n0.348857 0.354262 0.352566 Mn\n0.490287 0.503465 0.499687 Mn\n0.147217 0.149505 0.146729 Mn\n0.654804 0.650085 0.656717 Mn\n0.852878 0.848875 0.852696 V\n0.054711 0.752182 0.446726 P\n0.446473 0.050323 0.749124 P\n0.751955 0.444055 0.053818 P\n0.246882 0.547290 0.952316 P\n0.555246 0.953232 0.247670 P\n0.940412 0.246038 0.550231 P\n0.468579 0.900687 0.684339 O\n0.687025 0.462409 0.907226 O\n0.904114 0.688883 0.464198 O\n0.058592 0.922312 0.262975 O\n0.005606 0.812087 0.609920 O\n0.244537 0.605814 0.431000 O\n0.256638 0.073341 0.899720 O\n0.457568 0.233391 0.587683 O\n0.182057 0.389612 0.992630 O\n0.608563 0.425625 0.247015 O\n0.090581 0.742528 0.927448 O\n0.389124 0.006934 0.189990 O\n0.604653 0.998738 0.820962 O\n0.907945 0.250928 0.076991 O\n0.395214 0.570842 0.757932 O\n0.818103 0.604313 0.004754 O\n0.571047 0.757732 0.397575 O\n0.747359 0.923607 0.089150 O\n0.748080 0.399147 0.580364 O\n0.957401 0.187106 0.401213 O\n0.923414 0.088129 0.745442 O\n0.101960 0.300206 0.510266 O\n0.309703 0.518513 0.101310 O\n0.547563 0.098919 0.305132 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.168377287073123,
"density_atomic": 0.08266863139975701,
"volume": 483.8594678866012,
"volume_molar": 7.28467455917953,
"formula_full": "Li4 Mn5 V1 P6 O24",
"formula_reduced": "Li4Mn5V(PO4)6",
"formula_anonymous": "AB4C5D6E24",
"energy": -315.55263518000004,
"energy_per_atom": -7.888815879500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.02463518,
"band_gap": 0.2449999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.531000Z",
"spacegroup": 1
},
{
"id": "mp-776684",
"created_at": "2022-09-04T14:43:11.812631Z",
"structure_string": "Li12 Fe4 F24\n1.0\n5.078524 0.000000 0.000000\n0.000000 8.596772 0.000000\n0.000000 0.000000 9.828578\nLi Fe F\n12 4 24\ndirect\n0.497906 0.455303 0.105746 Li\n0.008246 0.852544 0.125625 Li\n0.501966 0.046978 0.146202 Li\n0.001966 0.546978 0.353798 Li\n0.508246 0.352544 0.374375 Li\n0.997906 0.955303 0.394254 Li\n0.497906 0.044697 0.605746 Li\n0.008246 0.647456 0.625625 Li\n0.501966 0.453022 0.646202 Li\n0.001966 0.953022 0.853798 Li\n0.508246 0.147456 0.874375 Li\n0.997906 0.544697 0.894254 Li\n0.999762 0.240640 0.127697 Fe\n0.499762 0.740640 0.372303 Fe\n0.999762 0.259360 0.627697 Fe\n0.499762 0.759360 0.872303 Fe\n0.820099 0.085336 0.008893 F\n0.324325 0.244876 0.021869 F\n0.841849 0.408917 0.024560 F\n0.145909 0.058810 0.226634 F\n0.682775 0.231329 0.239021 F\n0.184374 0.388008 0.248765 F\n0.684374 0.888008 0.251235 F\n0.182775 0.731329 0.260979 F\n0.645909 0.558810 0.273366 F\n0.341849 0.908917 0.475440 F\n0.824325 0.744876 0.478131 F\n0.320099 0.585336 0.491107 F\n0.820099 0.414664 0.508893 F\n0.324325 0.255124 0.521869 F\n0.841849 0.091083 0.524560 F\n0.145909 0.441190 0.726634 F\n0.682775 0.268671 0.739021 F\n0.184374 0.111992 0.748765 F\n0.684374 0.611992 0.751235 F\n0.182775 0.768671 0.760979 F\n0.645909 0.941190 0.773366 F\n0.341849 0.591083 0.975440 F\n0.824325 0.755124 0.978131 F\n0.320099 0.914664 0.991107 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.9512192170336258,
"density_atomic": 0.09321727107205206,
"volume": 429.1050310739315,
"volume_molar": 6.460327244878473,
"formula_full": "Li12 Fe4 F24",
"formula_reduced": "Li3FeF6",
"formula_anonymous": "AB3C6",
"energy": -221.84461823,
"energy_per_atom": -5.54611545575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.73261823,
"band_gap": 4.069599999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.319000Z",
"spacegroup": 33
},
{
"id": "mp-1196007",
"created_at": "2022-09-04T14:43:14.773361Z",
"structure_string": "Cu8 Bi4 Te4 S4 O40\n1.0\n0.000000 -6.105800 0.000000\n-9.416402 0.000000 2.127497\n-0.083831 0.000000 -14.341157\nCu Bi Te S O\n8 4 4 4 40\ndirect\n0.607983 0.245994 0.242791 Cu\n0.892017 0.745994 0.742791 Cu\n0.392017 0.754006 0.757209 Cu\n0.107983 0.254006 0.257209 Cu\n0.484711 0.346560 0.460379 Cu\n0.015289 0.846560 0.960379 Cu\n0.515289 0.653440 0.539621 Cu\n0.984711 0.153440 0.039621 Cu\n0.394639 0.020847 0.375565 Bi\n0.105361 0.520847 0.875565 Bi\n0.605361 0.979153 0.624435 Bi\n0.894639 0.479153 0.124435 Bi\n0.877113 0.922738 0.192530 Te\n0.622887 0.422738 0.692530 Te\n0.122887 0.077262 0.807470 Te\n0.377113 0.577262 0.307470 Te\n0.879509 0.790317 0.416182 S\n0.620491 0.290317 0.916182 S\n0.120491 0.209683 0.583818 S\n0.379509 0.709683 0.083818 S\n0.798987 0.648009 0.418217 O\n0.701013 0.148009 0.918217 O\n0.201013 0.351991 0.581783 O\n0.298987 0.851991 0.081783 O\n0.728839 0.858924 0.354004 O\n0.771161 0.358924 0.854004 O\n0.271161 0.141076 0.645996 O\n0.228839 0.641076 0.145996 O\n0.108830 0.118187 0.485806 O\n0.391170 0.618187 0.985806 O\n0.891170 0.881813 0.514194 O\n0.608830 0.381813 0.014194 O\n0.099718 0.783980 0.369034 O\n0.400282 0.283980 0.869034 O\n0.900282 0.216020 0.630966 O\n0.599718 0.716020 0.130966 O\n0.095447 0.053161 0.257806 O\n0.404553 0.553161 0.757806 O\n0.904553 0.946839 0.742194 O\n0.595447 0.446839 0.242194 O\n0.626723 0.039156 0.235771 O\n0.873277 0.539156 0.735771 O\n0.373277 0.960844 0.764229 O\n0.126723 0.460844 0.264229 O\n0.880448 0.975105 0.067062 O\n0.619552 0.475105 0.567062 O\n0.119552 0.024895 0.932938 O\n0.380448 0.524895 0.432938 O\n0.348074 0.219699 0.174177 O\n0.151926 0.719699 0.674177 O\n0.651926 0.780301 0.825823 O\n0.848074 0.280301 0.325823 O\n0.375444 0.245783 0.349021 O\n0.124556 0.745783 0.849021 O\n0.624556 0.754217 0.650979 O\n0.875444 0.254217 0.150979 O\n0.582086 0.174906 0.480377 O\n0.917914 0.674906 0.980377 O\n0.417914 0.825094 0.519623 O\n0.082086 0.325094 0.019623 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cu",
"Bi",
"Te",
"S",
"O"
],
"chemical_system": "Bi-Cu-O-S-Te",
"density": 5.275335912433474,
"density_atomic": 0.07267186404052642,
"volume": 825.6290215225553,
"volume_molar": 8.286756971916496,
"formula_full": "Cu8 Bi4 Te4 S4 O40",
"formula_reduced": "Cu2BiTeSO10",
"formula_anonymous": "ABCD2E10",
"energy": -352.62458063,
"energy_per_atom": -5.877076343833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.14458063,
"band_gap": 0.0830999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0020063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.630000Z",
"spacegroup": 14
},
{
"id": "mp-703326",
"created_at": "2022-09-04T14:43:17.800960Z",
"structure_string": "In2 Re8 H16 N2 O40\n1.0\n12.429591 0.000000 0.000000\n0.000000 12.429591 0.000000\n0.000000 0.000000 6.160335\nIn Re H N O\n2 8 16 2 40\ndirect\n0.500000 0.000000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.407264 0.274815 0.977934 Re\n0.907264 0.225185 0.477934 Re\n0.274815 0.592736 0.022066 Re\n0.774815 0.907264 0.522066 Re\n0.592736 0.725185 0.977934 Re\n0.092736 0.774815 0.477934 Re\n0.725185 0.407264 0.022066 Re\n0.225185 0.092736 0.522066 Re\n0.513306 0.194236 0.528392 H\n0.013306 0.305764 0.028392 H\n0.194236 0.486694 0.471608 H\n0.694236 0.013306 0.971608 H\n0.486694 0.805764 0.528392 H\n0.986694 0.694236 0.028392 H\n0.805764 0.513306 0.471608 H\n0.305764 0.986694 0.971608 H\n0.635051 0.172271 0.456382 H\n0.135051 0.327729 0.956382 H\n0.172271 0.364949 0.543618 H\n0.672271 0.135051 0.043618 H\n0.364949 0.827729 0.456382 H\n0.864949 0.672271 0.956382 H\n0.827729 0.635051 0.543618 H\n0.327729 0.864949 0.043618 H\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.431805 0.138436 0.044373 O\n0.931805 0.361564 0.544373 O\n0.138436 0.568195 0.955627 O\n0.638436 0.931805 0.455627 O\n0.568195 0.861564 0.044373 O\n0.068195 0.638436 0.544373 O\n0.861564 0.431805 0.955627 O\n0.361564 0.068195 0.455627 O\n0.269263 0.301042 0.002205 O\n0.769263 0.198958 0.502205 O\n0.301042 0.730737 0.997795 O\n0.801042 0.769263 0.497795 O\n0.730737 0.698958 0.002205 O\n0.230737 0.801042 0.502205 O\n0.698958 0.269263 0.997795 O\n0.198958 0.230737 0.497795 O\n0.449807 0.294762 0.709263 O\n0.949807 0.205238 0.209263 O\n0.294762 0.550193 0.290737 O\n0.794762 0.949807 0.790737 O\n0.550193 0.705238 0.709263 O\n0.050193 0.794762 0.209263 O\n0.705238 0.449807 0.290737 O\n0.205238 0.050193 0.790737 O\n0.479176 0.357136 0.154961 O\n0.979176 0.142864 0.654961 O\n0.357136 0.520824 0.845039 O\n0.857136 0.979176 0.345039 O\n0.520824 0.642864 0.154961 O\n0.020824 0.857136 0.654961 O\n0.642864 0.479176 0.845039 O\n0.142864 0.020824 0.345039 O\n0.560039 0.145293 0.444689 O\n0.060039 0.354707 0.944689 O\n0.145293 0.439961 0.555311 O\n0.645293 0.060039 0.055311 O\n0.439961 0.854707 0.444689 O\n0.939961 0.645293 0.944689 O\n0.854707 0.560039 0.555311 O\n0.354707 0.939961 0.055311 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"In",
"Re",
"H",
"N",
"O"
],
"chemical_system": "H-In-N-O-Re",
"density": 4.193326445822916,
"density_atomic": 0.07144813654856767,
"volume": 951.7393074874142,
"volume_molar": 8.428688347814896,
"formula_full": "In2 Re8 H16 N2 O40",
"formula_reduced": "InRe4H8NO20",
"formula_anonymous": "ABC4D8E20",
"energy": -476.92528134,
"energy_per_atom": -7.013607078529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.44528134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.120234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.006000Z",
"spacegroup": 118
},
{
"id": "mp-1226098",
"created_at": "2022-09-04T14:43:07.113025Z",
"structure_string": "Co1 Ni1 P2 S6\n1.0\n5.021021 2.899136 0.000000\n-5.021021 2.899136 0.000000\n0.000000 1.931518 6.422363\nCo Ni P S\n1 1 2 6\ndirect\n0.666744 0.333256 0.000000 Co\n0.332657 0.667343 0.000000 Ni\n0.057475 0.057375 0.830147 P\n0.942625 0.942525 0.169853 P\n0.063948 0.420187 0.771569 S\n0.433369 0.089673 0.771984 S\n0.910327 0.566631 0.228016 S\n0.579813 0.936052 0.228431 S\n0.732656 0.719614 0.771984 S\n0.280386 0.267344 0.228016 S\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Co",
"Ni",
"P",
"S"
],
"chemical_system": "Co-Ni-P-S",
"density": 3.3034267003693816,
"density_atomic": 0.05348284840033616,
"volume": 186.97583055313012,
"volume_molar": 11.259947703088583,
"formula_full": "Co1 Ni1 P2 S6",
"formula_reduced": "CoNi(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -53.82646949,
"energy_per_atom": -5.382646949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.80846948999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9954281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.502000Z",
"spacegroup": 5
},
{
"id": "mp-757096",
"created_at": "2022-09-04T14:43:11.800526Z",
"structure_string": "Li12 Cr12 P12 O48\n1.0\n6.599565 0.000000 0.000000\n0.000000 9.482679 0.000000\n0.000000 9.314412 16.433287\nLi Cr P O\n12 12 12 48\ndirect\n0.028695 0.328805 0.918513 Li\n0.982014 0.666007 0.580844 Li\n0.846473 0.999246 0.249461 Li\n0.346473 0.000754 0.250539 Li\n0.482014 0.333993 0.919156 Li\n0.528695 0.671195 0.581487 Li\n0.471305 0.328805 0.418513 Li\n0.517986 0.666007 0.080844 Li\n0.653527 0.999246 0.749461 Li\n0.153527 0.000754 0.750539 Li\n0.017986 0.333993 0.419156 Li\n0.971305 0.671195 0.081487 Li\n0.742771 0.605438 0.391315 Cr\n0.755778 0.282756 0.805514 Cr\n0.755636 0.109855 0.054033 Cr\n0.255636 0.890145 0.445967 Cr\n0.255778 0.717244 0.694486 Cr\n0.242771 0.394562 0.108685 Cr\n0.757229 0.605438 0.891315 Cr\n0.744222 0.282756 0.305514 Cr\n0.744364 0.109855 0.554033 Cr\n0.244364 0.890145 0.945967 Cr\n0.244222 0.717244 0.194486 Cr\n0.257229 0.394562 0.608685 Cr\n0.246702 0.636302 0.406973 P\n0.257399 0.312249 0.775998 P\n0.251139 0.049260 0.069267 P\n0.751139 0.950740 0.430733 P\n0.757399 0.687751 0.724002 P\n0.746702 0.363698 0.093027 P\n0.253298 0.636302 0.906973 P\n0.242601 0.312249 0.275998 P\n0.248861 0.049260 0.569267 P\n0.748861 0.950740 0.930733 P\n0.742601 0.687751 0.224002 P\n0.753298 0.363698 0.593027 P\n0.567721 0.439724 0.612198 O\n0.945144 0.432399 0.612829 O\n0.763415 0.087963 0.953043 O\n0.067653 0.269986 0.831500 O\n0.445408 0.273427 0.832018 O\n0.741050 0.788498 0.269375 O\n0.248645 0.597049 0.497474 O\n0.252867 0.960284 0.164379 O\n0.443829 0.154524 0.033278 O\n0.256872 0.492597 0.707418 O\n0.251888 0.825555 0.355367 O\n0.066845 0.165826 0.035237 O\n0.566845 0.834174 0.464763 O\n0.751888 0.174445 0.144633 O\n0.756872 0.507403 0.792582 O\n0.943829 0.845476 0.466722 O\n0.752867 0.039716 0.335621 O\n0.748645 0.402951 0.002526 O\n0.945408 0.726573 0.667982 O\n0.241050 0.211502 0.230625 O\n0.567653 0.730014 0.668500 O\n0.263415 0.912037 0.546957 O\n0.445144 0.567601 0.887171 O\n0.067721 0.560276 0.887802 O\n0.932279 0.439724 0.112198 O\n0.554856 0.432399 0.112829 O\n0.736585 0.087963 0.453043 O\n0.432347 0.269986 0.331500 O\n0.758950 0.788498 0.769375 O\n0.054592 0.273427 0.332018 O\n0.251355 0.597049 0.997474 O\n0.247133 0.960284 0.664379 O\n0.056171 0.154524 0.533278 O\n0.243128 0.492597 0.207418 O\n0.248112 0.825555 0.855367 O\n0.433155 0.165826 0.535237 O\n0.933155 0.834174 0.964763 O\n0.748112 0.174445 0.644633 O\n0.743128 0.507403 0.292582 O\n0.556171 0.845476 0.966722 O\n0.747133 0.039716 0.835621 O\n0.751355 0.402951 0.502526 O\n0.258950 0.211502 0.730625 O\n0.554592 0.726573 0.167982 O\n0.932347 0.730014 0.168500 O\n0.236585 0.912037 0.046957 O\n0.054856 0.567601 0.387171 O\n0.432279 0.560276 0.387802 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.982098894146374,
"density_atomic": 0.08167863775350535,
"volume": 1028.4206777970537,
"volume_molar": 7.3729691454624575,
"formula_full": "Li12 Cr12 P12 O48",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -653.4487276899999,
"energy_per_atom": -7.779151520119047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.48472769,
"band_gap": 3.0857,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9977057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.725000Z",
"spacegroup": 14
}
]
}