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=created_at&page=10207",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10205",
"results": [
{
"id": "mp-1111178",
"created_at": "2022-09-04T14:46:59.215785Z",
"structure_string": "K3 As1 I6\n1.0\n0.000000 6.220030 6.220030\n6.220030 0.000000 6.220030\n6.220030 6.220030 0.000000\nK As I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.769248 0.230752 0.230752 I\n0.230752 0.230752 0.769248 I\n0.230752 0.769248 0.769248 I\n0.230752 0.769248 0.230752 I\n0.769248 0.230752 0.769248 I\n0.769248 0.769248 0.230752 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"As",
"I"
],
"chemical_system": "As-I-K",
"density": 3.290240431096571,
"density_atomic": 0.020777465328603178,
"volume": 481.2906599455881,
"volume_molar": 28.98400100665626,
"formula_full": "K3 As1 I6",
"formula_reduced": "K3AsI6",
"formula_anonymous": "AB3C6",
"energy": -28.11689058,
"energy_per_atom": -2.811689058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.84289058,
"band_gap": 2.178,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.451000Z",
"spacegroup": 225
},
{
"id": "mp-1197356",
"created_at": "2022-09-04T14:46:59.227209Z",
"structure_string": "Eu4 Ga32 Co8\n1.0\n0.000000 0.000000 4.050552\n12.547478 0.000000 0.000000\n0.000000 14.321462 0.000000\nEu Ga Co\n4 32 8\ndirect\n0.500000 0.157413 0.319375 Eu\n0.500000 0.842587 0.680625 Eu\n0.500000 0.657413 0.180625 Eu\n0.500000 0.342587 0.819375 Eu\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.661971 0.454744 Ga\n0.500000 0.338029 0.545256 Ga\n0.500000 0.161971 0.045256 Ga\n0.500000 0.838029 0.954744 Ga\n0.500000 0.402240 0.255005 Ga\n0.500000 0.597760 0.744995 Ga\n0.500000 0.902240 0.244995 Ga\n0.500000 0.097760 0.755005 Ga\n0.000000 0.550024 0.318795 Ga\n0.000000 0.449976 0.681205 Ga\n0.000000 0.050024 0.181205 Ga\n0.000000 0.949976 0.818795 Ga\n0.000000 0.336697 0.379684 Ga\n0.000000 0.663303 0.620316 Ga\n0.000000 0.836697 0.120316 Ga\n0.000000 0.163303 0.879684 Ga\n0.000000 0.170128 0.490406 Ga\n0.000000 0.829872 0.509594 Ga\n0.000000 0.670128 0.009594 Ga\n0.000000 0.329872 0.990406 Ga\n0.000000 0.761160 0.325674 Ga\n0.000000 0.238840 0.674326 Ga\n0.000000 0.261160 0.174326 Ga\n0.000000 0.738840 0.825674 Ga\n0.000000 0.976728 0.366532 Ga\n0.000000 0.023272 0.633468 Ga\n0.000000 0.476728 0.133468 Ga\n0.000000 0.523272 0.866532 Ga\n0.500000 0.848049 0.402777 Co\n0.500000 0.151951 0.597223 Co\n0.500000 0.348049 0.097223 Co\n0.500000 0.651951 0.902777 Co\n0.500000 0.466398 0.407000 Co\n0.500000 0.533602 0.593000 Co\n0.500000 0.966398 0.093000 Co\n0.500000 0.033602 0.907000 Co\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"Co"
],
"chemical_system": "Co-Eu-Ga",
"density": 7.552297898767584,
"density_atomic": 0.060449771935336544,
"volume": 727.8770223825996,
"volume_molar": 9.962222465358376,
"formula_full": "Eu4 Ga32 Co8",
"formula_reduced": "Eu(Ga4Co)2",
"formula_anonymous": "AB2C8",
"energy": -211.19488757,
"energy_per_atom": -4.799883808409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.19488757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.5730182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.503000Z",
"spacegroup": 55
},
{
"id": "mp-1195701",
"created_at": "2022-09-04T14:46:59.227350Z",
"structure_string": "Tl8 Ag8 P8 Se24\n1.0\n12.822082 0.000000 0.000000\n0.000000 9.842553 0.000000\n0.000000 1.297986 10.400869\nTl Ag P Se\n8 8 8 24\ndirect\n0.615725 0.381376 0.080488 Tl\n0.115725 0.118624 0.919512 Tl\n0.384275 0.618624 0.919512 Tl\n0.884275 0.881376 0.080488 Tl\n0.826889 0.394365 0.675766 Tl\n0.326889 0.105635 0.324234 Tl\n0.173111 0.605635 0.324234 Tl\n0.673111 0.894365 0.675766 Tl\n0.052403 0.211812 0.214858 Ag\n0.552403 0.288188 0.785142 Ag\n0.947597 0.788188 0.785142 Ag\n0.447597 0.711812 0.214858 Ag\n0.815342 0.236689 0.325509 Ag\n0.315342 0.263311 0.674491 Ag\n0.184658 0.763311 0.674491 Ag\n0.684658 0.736689 0.325509 Ag\n0.523146 0.415550 0.434875 P\n0.023146 0.084450 0.565125 P\n0.476854 0.584450 0.565125 P\n0.976854 0.915550 0.434875 P\n0.918298 0.495548 0.046679 P\n0.418298 0.004452 0.953321 P\n0.081702 0.504452 0.953321 P\n0.581702 0.995548 0.046679 P\n0.572758 0.087605 0.228128 Se\n0.072758 0.412395 0.771872 Se\n0.427242 0.912395 0.771872 Se\n0.927242 0.587605 0.228128 Se\n0.186148 0.396131 0.101448 Se\n0.686148 0.103869 0.898552 Se\n0.813852 0.603869 0.898552 Se\n0.313852 0.896131 0.101448 Se\n0.088689 0.946680 0.270699 Se\n0.588689 0.553320 0.729301 Se\n0.911311 0.053320 0.729301 Se\n0.411311 0.446680 0.270699 Se\n0.691817 0.457008 0.376270 Se\n0.191817 0.042992 0.623730 Se\n0.308183 0.542992 0.623730 Se\n0.808183 0.957008 0.376270 Se\n0.499093 0.211433 0.547515 Se\n0.999093 0.288567 0.452485 Se\n0.500907 0.788567 0.452485 Se\n0.000907 0.711433 0.547515 Se\n0.875457 0.274662 0.071712 Se\n0.375457 0.225338 0.928288 Se\n0.124543 0.725338 0.928288 Se\n0.624543 0.774662 0.071712 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Tl",
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-P-Se-Tl",
"density": 5.870971212577207,
"density_atomic": 0.03656834443842646,
"volume": 1312.610694772417,
"volume_molar": 16.468179931251857,
"formula_full": "Tl8 Ag8 P8 Se24",
"formula_reduced": "TlAgPSe3",
"formula_anonymous": "ABCD3",
"energy": -191.11733166,
"energy_per_atom": -3.9816110762499997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.78933166,
"band_gap": 1.2990999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.098000Z",
"spacegroup": 14
},
{
"id": "mp-1215753",
"created_at": "2022-09-04T14:46:59.231938Z",
"structure_string": "Y2 U2 B16\n1.0\n5.010545 -5.013064 0.000000\n5.010545 5.013064 0.000000\n0.000000 0.000000 3.981040\nY U B\n2 2 16\ndirect\n0.685675 0.314325 0.000000 Y\n0.314325 0.685675 0.000000 Y\n0.810890 0.810889 0.000000 U\n0.189110 0.189110 0.000000 U\n0.034611 0.678507 0.500000 B\n0.965389 0.321493 0.500000 B\n0.457926 0.176978 0.500000 B\n0.542074 0.823022 0.500000 B\n0.176978 0.457926 0.500000 B\n0.823022 0.542074 0.500000 B\n0.678507 0.034611 0.500000 B\n0.321493 0.965389 0.500000 B\n0.411365 0.411365 0.500000 B\n0.588635 0.588635 0.500000 B\n0.086341 0.913659 0.500000 B\n0.913659 0.086341 0.500000 B\n0.000000 0.500000 0.798910 B\n0.500000 0.000000 0.798910 B\n0.000000 0.500000 0.201090 B\n0.500000 0.000000 0.201090 B\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"U",
"B"
],
"chemical_system": "B-U-Y",
"density": 6.865287391392493,
"density_atomic": 0.100003509828792,
"volume": 199.99298058878531,
"volume_molar": 6.021929400588064,
"formula_full": "Y2 U2 B16",
"formula_reduced": "YUB8",
"formula_anonymous": "ABC8",
"energy": -152.90869852,
"energy_per_atom": -7.645434926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.90869852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0059452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.786000Z",
"spacegroup": 65
},
{
"id": "mp-772043",
"created_at": "2022-09-04T14:46:59.234275Z",
"structure_string": "Tl6 Co6 O16\n1.0\n-0.000245 5.590265 -0.001923\n-0.027418 -0.004001 11.331644\n5.580895 -0.000285 0.000758\nTl Co O\n6 6 16\ndirect\n0.799293 0.502106 0.271720 Tl\n0.299667 0.498399 0.728289 Tl\n0.700714 0.179576 0.267819 Tl\n0.200946 0.820208 0.732014 Tl\n0.696760 0.821080 0.264278 Tl\n0.197583 0.178859 0.735277 Tl\n0.692656 0.997487 0.800676 Co\n0.249742 0.670910 0.241366 Co\n0.750218 0.329600 0.759440 Co\n0.192413 0.002561 0.198671 Co\n0.248693 0.334417 0.235477 Co\n0.748700 0.666712 0.764137 Co\n0.959646 0.279039 0.051594 O\n0.459206 0.720740 0.949372 O\n0.452131 0.283502 0.953457 O\n0.952122 0.716619 0.046607 O\n0.839554 0.999540 0.129205 O\n0.339639 0.999822 0.870666 O\n0.185245 0.495728 0.133294 O\n0.686026 0.504694 0.866096 O\n0.304817 0.150460 0.350109 O\n0.801681 0.848274 0.652151 O\n0.303479 0.856035 0.350415 O\n0.805131 0.143601 0.648772 O\n0.551212 0.367449 0.437228 O\n0.051327 0.632500 0.561612 O\n0.059379 0.364826 0.551228 O\n0.558422 0.635256 0.449029 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"Co",
"O"
],
"chemical_system": "Co-O-Tl",
"density": 8.623158053619207,
"density_atomic": 0.07920065494752082,
"volume": 353.5324299849931,
"volume_molar": 7.603650202123117,
"formula_full": "Tl6 Co6 O16",
"formula_reduced": "Tl3Co3O8",
"formula_anonymous": "A3B3C8",
"energy": -167.3053838,
"energy_per_atom": -5.975192278571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.4853838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9979513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.525000Z",
"spacegroup": 4
},
{
"id": "mp-1191386",
"created_at": "2022-09-04T14:46:59.235262Z",
"structure_string": "Ba4 Co4 As8 O28\n1.0\n-0.089452 0.067672 -7.718307\n0.512839 -7.778466 1.705347\n-11.097890 0.111586 1.187461\nBa Co As O\n4 4 8 28\ndirect\n0.280243 0.928788 0.095650 Ba\n0.280220 0.928821 0.595644 Ba\n0.719761 0.071214 0.404342 Ba\n0.719787 0.071177 0.904353 Ba\n0.113217 0.397744 0.591590 Co\n0.886769 0.602218 0.908428 Co\n0.113172 0.397730 0.091550 Co\n0.886829 0.602293 0.408451 Co\n0.311573 0.606088 0.352921 As\n0.311529 0.606080 0.852948 As\n0.688419 0.393923 0.147085 As\n0.688477 0.393903 0.647043 As\n0.227987 0.210007 0.343413 As\n0.228043 0.210025 0.843423 As\n0.772029 0.790006 0.156577 As\n0.771943 0.789963 0.656582 As\n0.344025 0.053166 0.346221 O\n0.344103 0.053216 0.846212 O\n0.655994 0.946849 0.153754 O\n0.655891 0.946782 0.653788 O\n0.098780 0.200722 0.461106 O\n0.098819 0.200732 0.961105 O\n0.901276 0.799278 0.038909 O\n0.901198 0.799261 0.538908 O\n0.147366 0.589274 0.451824 O\n0.147314 0.589244 0.951854 O\n0.852616 0.410719 0.048171 O\n0.852686 0.410749 0.548134 O\n0.391122 0.412369 0.365163 O\n0.391141 0.412407 0.865172 O\n0.608887 0.587639 0.134829 O\n0.608864 0.587579 0.634830 O\n0.221498 0.607306 0.206574 O\n0.221523 0.607320 0.706590 O\n0.778504 0.392695 0.293422 O\n0.778472 0.392677 0.793404 O\n0.109234 0.203127 0.205203 O\n0.109311 0.203196 0.705207 O\n0.890739 0.796896 0.294805 O\n0.890660 0.796802 0.794809 O\n0.484670 0.767534 0.404754 O\n0.484588 0.767548 0.904819 O\n0.515308 0.232482 0.095256 O\n0.515411 0.232453 0.595178 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"Co",
"As",
"O"
],
"chemical_system": "As-Ba-Co-O",
"density": 4.573119328976316,
"density_atomic": 0.06612970615016749,
"volume": 665.3590732746445,
"volume_molar": 9.106559080006962,
"formula_full": "Ba4 Co4 As8 O28",
"formula_reduced": "BaCoAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -302.46424033,
"energy_per_atom": -6.8741872802272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.67624033,
"band_gap": 1.3273,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.577000Z",
"spacegroup": 2
},
{
"id": "mp-1173104",
"created_at": "2022-09-04T14:46:59.235923Z",
"structure_string": "Tb2 Pa2 O8\n1.0\n-2.702678 2.702678 5.389783\n2.702678 -2.702678 5.389783\n2.702678 2.702678 -5.389783\nTb Pa O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Pa\n0.250000 0.750000 0.500000 Pa\n0.375000 0.386576 0.511576 O\n0.875000 0.863424 0.488424 O\n0.136576 0.125000 0.511576 O\n0.613424 0.125000 0.988424 O\n0.875000 0.386576 0.011576 O\n0.613424 0.625000 0.488424 O\n0.375000 0.863424 0.988424 O\n0.136576 0.625000 0.011576 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Pa",
"O"
],
"chemical_system": "O-Pa-Tb",
"density": 9.57360878728946,
"density_atomic": 0.07620112121377248,
"volume": 157.47799781496045,
"volume_molar": 7.902955578705536,
"formula_full": "Tb2 Pa2 O8",
"formula_reduced": "TbPaO4",
"formula_anonymous": "ABC4",
"energy": -118.10756011,
"energy_per_atom": -9.842296675833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.61156011,
"band_gap": 2.7860000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.620000Z",
"spacegroup": 141
},
{
"id": "mp-754768",
"created_at": "2022-09-04T14:46:59.242739Z",
"structure_string": "Tb4 Pt4 O14\n1.0\n0.000000 5.157684 5.157684\n5.157684 0.000000 5.157684\n5.157684 5.157684 0.000000\nTb Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Tb\n0.625000 0.625000 0.625000 Tb\n0.625000 0.125000 0.625000 Tb\n0.125000 0.625000 0.625000 Tb\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.034591 0.465409 0.465409 O\n0.784591 0.784591 0.215409 O\n0.784591 0.215409 0.215409 O\n0.465409 0.034591 0.465409 O\n0.034591 0.465409 0.034591 O\n0.750000 0.750000 0.750000 O\n0.034591 0.034591 0.465409 O\n0.215409 0.784591 0.215409 O\n0.215409 0.215409 0.784591 O\n0.500000 0.500000 0.500000 O\n0.784591 0.215409 0.784591 O\n0.465409 0.034591 0.034591 O\n0.465409 0.465409 0.034591 O\n0.215409 0.784591 0.784591 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Pt",
"O"
],
"chemical_system": "O-Pt-Tb",
"density": 9.924449777654742,
"density_atomic": 0.08017306633232181,
"volume": 274.4063687025363,
"volume_molar": 7.511426262577874,
"formula_full": "Tb4 Pt4 O14",
"formula_reduced": "Tb2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -165.99801266,
"energy_per_atom": -7.545364211818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.38001266,
"band_gap": 1.3893,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.503000Z",
"spacegroup": 227
},
{
"id": "mp-1206937",
"created_at": "2022-09-04T14:46:59.244219Z",
"structure_string": "K2 Mg1 As2\n1.0\n3.532766 0.000000 0.000000\n0.000000 3.532766 0.000000\n0.000000 0.000000 15.467899\nK Mg As\n2 1 2\ndirect\n0.500000 0.500000 0.642518 K\n0.500000 0.500000 0.357482 K\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.160514 As\n0.500000 0.500000 0.839486 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Mg",
"As"
],
"chemical_system": "As-K-Mg",
"density": 2.170612929557971,
"density_atomic": 0.025900546795082323,
"volume": 193.04611750317713,
"volume_molar": 23.25101785551265,
"formula_full": "K2 Mg1 As2",
"formula_reduced": "K2MgAs2",
"formula_anonymous": "AB2C2",
"energy": -11.473543080000002,
"energy_per_atom": -2.2947086160000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.473543080000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.795000Z",
"spacegroup": 123
},
{
"id": "mp-13357",
"created_at": "2022-09-04T14:46:59.246807Z",
"structure_string": "Yb4 Mg2 Si4\n1.0\n7.183985 0.000000 0.000000\n0.000000 7.183985 0.000000\n0.000000 0.000000 4.504667\nYb Mg Si\n4 2 4\ndirect\n0.326156 0.826156 0.500000 Yb\n0.826156 0.673844 0.500000 Yb\n0.173844 0.326156 0.500000 Yb\n0.673844 0.173844 0.500000 Yb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.881908 0.381908 0.000000 Si\n0.381908 0.118092 0.000000 Si\n0.118092 0.618092 0.000000 Si\n0.618092 0.881908 0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"Si"
],
"chemical_system": "Mg-Si-Yb",
"density": 6.0934271400924045,
"density_atomic": 0.04301366756196357,
"volume": 232.4842443531337,
"volume_molar": 14.000528439768065,
"formula_full": "Yb4 Mg2 Si4",
"formula_reduced": "Yb2MgSi2",
"formula_anonymous": "AB2C2",
"energy": -34.86114114,
"energy_per_atom": -3.4861141140000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.14514114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.394886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.881000Z",
"spacegroup": 127
},
{
"id": "mp-1245633",
"created_at": "2022-09-04T14:46:59.247199Z",
"structure_string": "Ca14 Rh2 N12\n1.0\n0.000007 -6.346405 0.000192\n-5.882357 -3.173010 -6.154799\n5.882304 -3.173022 -6.154743\nCa Rh N\n14 2 12\ndirect\n0.277506 0.952099 0.047878 Ca\n0.722494 0.047901 0.952122 Ca\n0.222497 0.452121 0.547899 Ca\n0.777503 0.547879 0.452101 Ca\n0.761459 0.150973 0.587821 Ca\n0.499770 0.587811 0.150946 Ca\n0.738552 0.912176 0.349024 Ca\n0.000239 0.349048 0.912191 Ca\n0.238541 0.849027 0.412179 Ca\n0.500230 0.412189 0.849054 Ca\n0.261448 0.087824 0.650976 Ca\n0.999761 0.650952 0.087809 Ca\n0.250002 0.249997 0.250001 Ca\n0.749998 0.750003 0.749999 Ca\n0.749992 0.250007 0.249995 Rh\n0.250008 0.749993 0.750005 Rh\n0.005991 0.072825 0.307794 N\n0.613375 0.307799 0.072828 N\n0.494000 0.192205 0.427179 N\n0.886622 0.427172 0.192202 N\n0.994009 0.927175 0.692206 N\n0.386625 0.692201 0.927172 N\n0.506000 0.807795 0.572821 N\n0.113378 0.572828 0.807798 N\n0.890303 0.351362 0.648635 N\n0.109697 0.648638 0.351365 N\n0.609699 0.851365 0.148636 N\n0.390301 0.148635 0.851364 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Rh",
"N"
],
"chemical_system": "Ca-N-Rh",
"density": 3.378524904118459,
"density_atomic": 0.060930137491461735,
"volume": 459.5427017364551,
"volume_molar": 9.883681553884392,
"formula_full": "Ca14 Rh2 N12",
"formula_reduced": "Ca7RhN6",
"formula_anonymous": "AB6C7",
"energy": -164.15421422,
"energy_per_atom": -5.8626505078571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.82221422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9846087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.498000Z",
"spacegroup": 72
},
{
"id": "mp-555538",
"created_at": "2022-09-04T14:46:59.248746Z",
"structure_string": "Al2 P2 S8\n1.0\n6.444682 0.000000 0.000000\n0.000000 6.444682 0.000000\n0.000000 0.000000 9.057946\nAl P S\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.731177 0.237410 0.500000 S\n0.762590 0.268823 0.000000 S\n0.731177 0.762590 0.500000 S\n0.237410 0.731177 0.000000 S\n0.268823 0.762590 0.500000 S\n0.237410 0.268823 0.000000 S\n0.762590 0.731177 0.000000 S\n0.268823 0.237410 0.500000 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"P",
"S"
],
"chemical_system": "Al-P-S",
"density": 1.6438483219535531,
"density_atomic": 0.031896904135433266,
"volume": 376.2120596108128,
"volume_molar": 18.88001648821521,
"formula_full": "Al2 P2 S8",
"formula_reduced": "AlPS4",
"formula_anonymous": "ABC4",
"energy": -55.90604127,
"energy_per_atom": -4.6588367725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.88204127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.630000Z",
"spacegroup": 131
}
]
}