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=156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=154",
"results": [
{
"id": "mp-3551",
"created_at": "2022-09-04T14:39:10.530030Z",
"structure_string": "Tb2 Ag2 Te4\n1.0\n7.133189 0.000000 0.000000\n0.000000 7.133189 0.000000\n0.000000 0.000000 4.756905\nTb Ag Te\n2 2 4\ndirect\n0.500000 0.000000 0.190688 Tb\n0.000000 0.500000 0.809312 Tb\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.201920 0.298080 0.290142 Te\n0.701920 0.201920 0.709858 Te\n0.798080 0.701920 0.290142 Te\n0.298080 0.798080 0.709858 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tb",
"Ag",
"Te"
],
"chemical_system": "Ag-Tb-Te",
"density": 7.162296393575951,
"density_atomic": 0.033052023008223276,
"volume": 242.04267309173832,
"volume_molar": 18.220188091063907,
"formula_full": "Tb2 Ag2 Te4",
"formula_reduced": "TbAgTe2",
"formula_anonymous": "ABC2",
"energy": -36.56181567,
"energy_per_atom": -4.57022695875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.87381567,
"band_gap": 0.8994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.756000Z",
"spacegroup": 113
},
{
"id": "mp-754799",
"created_at": "2022-09-04T14:39:10.530354Z",
"structure_string": "Mn1 V4 Cu1 O12\n1.0\n4.582749 5.063916 0.000000\n-4.582749 5.063916 0.000000\n0.000000 1.895740 5.731459\nMn V Cu O\n1 4 1 12\ndirect\n0.084372 0.915628 0.500000 Mn\n0.790968 0.611660 0.015386 V\n0.610070 0.785891 0.520544 V\n0.388340 0.209032 0.984614 V\n0.214109 0.389930 0.479456 V\n0.912001 0.087999 0.000000 Cu\n0.957769 0.804151 0.905258 O\n0.908098 0.379562 0.033187 O\n0.794757 0.956096 0.426693 O\n0.636306 0.640804 0.804963 O\n0.620438 0.091902 0.966813 O\n0.649476 0.639213 0.299310 O\n0.359196 0.363694 0.195037 O\n0.378964 0.905403 0.538023 O\n0.360787 0.350524 0.700690 O\n0.195849 0.042231 0.094742 O\n0.094597 0.621036 0.461977 O\n0.043904 0.205243 0.573307 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mn",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-V",
"density": 3.2100337992458035,
"density_atomic": 0.06766510422167044,
"volume": 266.0159946112271,
"volume_molar": 8.899920910890062,
"formula_full": "Mn1 V4 Cu1 O12",
"formula_reduced": "MnV4CuO12",
"formula_anonymous": "ABC4D12",
"energy": -145.58443602,
"energy_per_atom": -8.088024223333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.87243602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6274661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.656000Z",
"spacegroup": 5
},
{
"id": "mp-1351744",
"created_at": "2022-09-04T14:39:10.530719Z",
"structure_string": "Ca4 Cr8 Cu8 O32\n1.0\n8.677536 0.000000 0.000000\n0.000000 6.648789 0.000000\n0.000000 0.651324 12.323233\nCa Cr Cu O\n4 8 8 32\ndirect\n0.167486 0.128161 0.043485 Ca\n0.832514 0.871839 0.956515 Ca\n0.667486 0.871839 0.456515 Ca\n0.332514 0.128161 0.543485 Ca\n0.461987 0.099619 0.845370 Cr\n0.038013 0.099619 0.345370 Cr\n0.084927 0.606087 0.136364 Cr\n0.961987 0.900381 0.654630 Cr\n0.915073 0.393913 0.863636 Cr\n0.584927 0.393913 0.363636 Cr\n0.415073 0.606087 0.636364 Cr\n0.538013 0.900381 0.154630 Cr\n0.184886 0.761333 0.857116 Cu\n0.049497 0.392032 0.628693 Cu\n0.950503 0.607968 0.371307 Cu\n0.815114 0.238667 0.142884 Cu\n0.315114 0.761333 0.357116 Cu\n0.450503 0.392032 0.128693 Cu\n0.684886 0.238667 0.642884 Cu\n0.549497 0.607968 0.871307 Cu\n0.219806 0.023982 0.381419 O\n0.000944 0.680120 0.599639 O\n0.580634 0.199214 0.461302 O\n0.080634 0.800786 0.038698 O\n0.280194 0.023982 0.881419 O\n0.780194 0.976018 0.618581 O\n0.085806 0.088277 0.613155 O\n0.908804 0.503390 0.135272 O\n0.591196 0.503390 0.635272 O\n0.875761 0.320306 0.736636 O\n0.375761 0.679694 0.763364 O\n0.091196 0.496610 0.864728 O\n0.914194 0.911723 0.386845 O\n0.523159 0.870978 0.290811 O\n0.276342 0.441419 0.601333 O\n0.223658 0.441419 0.101333 O\n0.023159 0.129022 0.209189 O\n0.408804 0.496610 0.364728 O\n0.476841 0.129022 0.709189 O\n0.419366 0.800786 0.538698 O\n0.499056 0.680120 0.099639 O\n0.124239 0.679694 0.263364 O\n0.719806 0.976018 0.118581 O\n0.414194 0.088277 0.113155 O\n0.919366 0.199214 0.961302 O\n0.776342 0.558581 0.898667 O\n0.999056 0.319880 0.400361 O\n0.500944 0.319880 0.900361 O\n0.585806 0.911723 0.886845 O\n0.723658 0.558581 0.398667 O\n0.624239 0.320306 0.236636 O\n0.976841 0.870978 0.790811 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Cu",
"O"
],
"chemical_system": "Ca-Cr-Cu-O",
"density": 3.7289764367827076,
"density_atomic": 0.07313743225360703,
"volume": 710.9902330134846,
"volume_molar": 8.23400627344693,
"formula_full": "Ca4 Cr8 Cu8 O32",
"formula_reduced": "CaCr2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -368.06589356,
"energy_per_atom": -7.078190260769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.08989356,
"band_gap": 0.4613,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0016772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.236000Z",
"spacegroup": 14
},
{
"id": "mp-1201889",
"created_at": "2022-09-04T14:39:10.531344Z",
"structure_string": "K4 H52 C16 N8 O8\n1.0\n5.491063 0.000000 0.000000\n0.000000 10.665841 0.000000\n0.000000 1.404667 16.970311\nK H C N O\n4 52 16 8 8\ndirect\n0.401190 0.640241 0.736580 K\n0.901190 0.359759 0.763420 K\n0.598810 0.359759 0.263420 K\n0.098810 0.640241 0.236580 K\n0.889929 0.685035 0.714156 H\n0.389929 0.314965 0.785844 H\n0.110071 0.314965 0.285844 H\n0.610071 0.685035 0.214156 H\n0.811030 0.942393 0.718451 H\n0.311030 0.057607 0.781549 H\n0.188970 0.057607 0.281549 H\n0.688970 0.942393 0.218451 H\n0.749672 0.957854 0.614529 H\n0.249672 0.042146 0.885471 H\n0.250328 0.042146 0.385471 H\n0.750328 0.957854 0.114529 H\n0.014440 0.030148 0.653349 H\n0.514440 0.969852 0.846651 H\n0.985560 0.969852 0.346651 H\n0.485560 0.030148 0.153349 H\n0.514466 0.169833 0.668338 H\n0.014466 0.830167 0.831662 H\n0.485534 0.830167 0.331662 H\n0.985534 0.169833 0.168338 H\n0.623886 0.291820 0.598159 H\n0.123886 0.708180 0.901841 H\n0.376114 0.708180 0.401841 H\n0.876114 0.291820 0.098159 H\n0.375360 0.192851 0.573212 H\n0.875360 0.807149 0.926788 H\n0.624640 0.807149 0.426788 H\n0.124640 0.192851 0.073212 H\n0.143881 0.375073 0.538380 H\n0.643881 0.624927 0.961620 H\n0.856119 0.624927 0.461620 H\n0.356119 0.375073 0.038380 H\n0.265958 0.922330 0.564338 H\n0.765958 0.077670 0.935662 H\n0.734042 0.077670 0.435662 H\n0.234042 0.922330 0.064338 H\n0.252148 0.755767 0.563770 H\n0.752148 0.244233 0.936230 H\n0.747852 0.244233 0.436230 H\n0.247852 0.755767 0.063770 H\n0.381518 0.477341 0.567747 H\n0.881518 0.522659 0.932253 H\n0.618482 0.522659 0.432253 H\n0.118482 0.477341 0.067747 H\n0.080770 0.487188 0.607875 H\n0.580770 0.512812 0.892125 H\n0.919230 0.512812 0.392125 H\n0.419230 0.487188 0.107875 H\n0.001795 0.849569 0.525767 H\n0.501795 0.150431 0.974233 H\n0.998205 0.150431 0.474233 H\n0.498205 0.849569 0.025767 H\n0.895001 0.947283 0.659715 C\n0.395001 0.052717 0.840285 C\n0.104999 0.052717 0.340285 C\n0.604999 0.947283 0.159715 C\n0.458752 0.240874 0.621296 C\n0.958752 0.759126 0.878704 C\n0.541248 0.759126 0.378704 C\n0.041248 0.240874 0.121296 C\n0.144510 0.840384 0.571870 C\n0.644510 0.159616 0.928130 C\n0.855490 0.159616 0.428130 C\n0.355490 0.840384 0.071870 C\n0.218656 0.422148 0.588317 C\n0.718656 0.577852 0.911683 C\n0.781344 0.577852 0.411683 C\n0.281344 0.422148 0.088317 C\n0.282426 0.326926 0.651455 N\n0.782426 0.673074 0.848545 N\n0.717574 0.673074 0.348545 N\n0.217574 0.326926 0.151455 N\n0.039975 0.834210 0.650988 N\n0.539975 0.165790 0.849012 N\n0.960025 0.165790 0.349012 N\n0.460025 0.834210 0.150988 N\n0.398809 0.391595 0.712510 O\n0.898809 0.608405 0.787490 O\n0.601191 0.608405 0.287490 O\n0.101191 0.391595 0.212510 O\n0.872530 0.728710 0.655366 O\n0.372530 0.271290 0.844634 O\n0.127470 0.271290 0.344634 O\n0.627470 0.728710 0.155366 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"K",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O",
"density": 1.0709851856551083,
"density_atomic": 0.08854037135375849,
"volume": 993.8968930726588,
"volume_molar": 6.801576126147977,
"formula_full": "K4 H52 C16 N8 O8",
"formula_reduced": "KH13C4(NO)2",
"formula_anonymous": "AB2C2D4E13",
"energy": -465.42549725,
"energy_per_atom": -5.288926105113636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.04149725,
"band_gap": 3.0343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.910000Z",
"spacegroup": 14
},
{
"id": "mp-1189150",
"created_at": "2022-09-04T14:39:10.532007Z",
"structure_string": "Th1 As12 Os4\n1.0\n-4.317365 4.317365 4.317365\n4.317365 -4.317365 4.317365\n4.317365 4.317365 -4.317365\nTh As Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.346210 0.196988 0.850778 As\n0.653790 0.803012 0.149222 As\n0.653790 0.504569 0.850778 As\n0.346210 0.495431 0.149222 As\n0.196988 0.850778 0.346210 As\n0.803012 0.149222 0.653790 As\n0.504569 0.850778 0.653790 As\n0.495431 0.149222 0.346210 As\n0.850778 0.346210 0.196988 As\n0.149222 0.653790 0.803012 As\n0.850778 0.653790 0.504569 As\n0.149222 0.346210 0.495431 As\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Th",
"As",
"Os"
],
"chemical_system": "As-Os-Th",
"density": 9.760181653347418,
"density_atomic": 0.05281200195071037,
"volume": 321.8965267756023,
"volume_molar": 11.402977614104623,
"formula_full": "Th1 As12 Os4",
"formula_reduced": "Th(As3Os)4",
"formula_anonymous": "AB4C12",
"energy": -114.52418538,
"energy_per_atom": -6.736716787058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.52418538,
"band_gap": 0.4657,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.960000Z",
"spacegroup": 204
},
{
"id": "mp-1216631",
"created_at": "2022-09-04T14:39:10.539805Z",
"structure_string": "Tm1 U1 Te4\n1.0\n-2.094927 3.048514 7.049823\n2.094927 -3.048514 7.049823\n2.094927 3.048514 -7.049823\nTm U Te\n1 1 4\ndirect\n0.138893 0.138893 0.000000 Tm\n0.863505 0.863505 0.000000 U\n0.704406 0.204406 0.500000 Te\n0.295237 0.795237 0.500000 Te\n0.751133 0.498980 0.252153 Te\n0.246827 0.498980 0.747847 Te\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tm",
"U",
"Te"
],
"chemical_system": "Te-Tm-U",
"density": 8.458533652217177,
"density_atomic": 0.033316238150789386,
"volume": 180.09236135376338,
"volume_molar": 18.07569249788579,
"formula_full": "Tm1 U1 Te4",
"formula_reduced": "TmUTe4",
"formula_anonymous": "ABC4",
"energy": -35.528347540000006,
"energy_per_atom": -5.921391256666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.84034754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2589388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.629000Z",
"spacegroup": 44
},
{
"id": "mp-1105870",
"created_at": "2022-09-04T14:39:10.540231Z",
"structure_string": "Nd4 Co14\n1.0\n-2.489508 -4.311954 0.000000\n-4.979015 0.000000 0.000000\n-2.489508 -1.437318 -12.148733\nNd Co\n4 14\ndirect\n0.948474 0.948474 0.154578 Nd\n0.051526 0.051526 0.845422 Nd\n0.851695 0.851695 0.444914 Nd\n0.148305 0.148305 0.555086 Nd\n0.500000 0.500000 0.500000 Co\n0.721372 0.721372 0.835885 Co\n0.278628 0.278628 0.164115 Co\n0.612349 0.612349 0.162953 Co\n0.387651 0.387651 0.837047 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.394045 0.394045 0.323295 Co\n0.888614 0.394045 0.323295 Co\n0.394045 0.888614 0.323295 Co\n0.605955 0.605955 0.676705 Co\n0.111386 0.605955 0.676705 Co\n0.605955 0.111386 0.676705 Co\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Nd",
"Co"
],
"chemical_system": "Co-Nd",
"density": 8.926037528868859,
"density_atomic": 0.06901189675054209,
"volume": 260.8245947081379,
"volume_molar": 8.726235683346431,
"formula_full": "Nd4 Co14",
"formula_reduced": "Nd2Co7",
"formula_anonymous": "A2B7",
"energy": -119.02703875,
"energy_per_atom": -6.612613263888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.02703875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.5668467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.937000Z",
"spacegroup": 166
},
{
"id": "mp-1228750",
"created_at": "2022-09-04T14:39:10.545975Z",
"structure_string": "B20 Ir4 W5\n1.0\n1.479204 -2.562056 0.000000\n1.479204 2.562056 0.000000\n0.000000 0.000000 37.497812\nB Ir W\n20 4 5\ndirect\n0.333333 0.666667 0.141365 B\n0.333333 0.666667 0.944659 B\n0.333333 0.666667 0.740982 B\n0.333333 0.666667 0.541171 B\n0.333333 0.666667 0.341119 B\n0.000000 0.000000 0.956665 B\n0.000000 0.000000 0.759515 B\n0.000000 0.000000 0.559106 B\n0.000000 0.000000 0.359452 B\n0.000000 0.000000 0.158612 B\n0.000000 0.000000 0.043335 B\n0.000000 0.000000 0.841388 B\n0.000000 0.000000 0.640548 B\n0.000000 0.000000 0.440894 B\n0.000000 0.000000 0.240485 B\n0.333333 0.666667 0.055341 B\n0.333333 0.666667 0.858635 B\n0.333333 0.666667 0.658881 B\n0.333333 0.666667 0.458829 B\n0.333333 0.666667 0.259018 B\n0.333333 0.666667 0.799615 Ir\n0.333333 0.666667 0.600122 Ir\n0.333333 0.666667 0.399878 Ir\n0.333333 0.666667 0.200385 Ir\n0.000000 0.000000 0.100101 W\n0.000000 0.000000 0.899899 W\n0.000000 0.000000 0.700028 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.299972 W\n",
"nsites": 29,
"nelements": 3,
"elements": [
"B",
"Ir",
"W"
],
"chemical_system": "B-Ir-W",
"density": 11.125745326031502,
"density_atomic": 0.10203411084123869,
"volume": 284.21867707675653,
"volume_molar": 5.902085793024874,
"formula_full": "B20 Ir4 W5",
"formula_reduced": "B20Ir4W5",
"formula_anonymous": "A4B5C20",
"energy": -236.70235831,
"energy_per_atom": -8.162150286551723,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.70235831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1032774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.674000Z",
"spacegroup": 187
},
{
"id": "mp-1222580",
"created_at": "2022-09-04T14:39:10.553837Z",
"structure_string": "Li5 Cr3 P4 O16\n1.0\n5.011705 0.000000 0.000000\n-2.065974 7.746967 0.000000\n-0.083197 -3.063121 8.022893\nLi Cr P O\n5 3 4 16\ndirect\n0.167215 0.897836 0.895296 Li\n0.830833 0.097996 0.105645 Li\n0.231559 0.019738 0.290987 Li\n0.764479 0.969502 0.703226 Li\n0.599953 0.758417 0.287377 Li\n0.002667 0.506400 0.009195 Cr\n0.500867 0.503786 0.497199 Cr\n0.409500 0.247975 0.719945 Cr\n0.588084 0.696553 0.908882 P\n0.412018 0.303666 0.097062 P\n0.128578 0.793097 0.527902 P\n0.871462 0.205074 0.463358 P\n0.739688 0.668763 0.051878 O\n0.252719 0.331381 0.952195 O\n0.239640 0.823449 0.371972 O\n0.768153 0.175897 0.624828 O\n0.800973 0.736912 0.509122 O\n0.200940 0.267433 0.488930 O\n0.242082 0.655167 0.576837 O\n0.755635 0.347700 0.424640 O\n0.289496 0.703633 0.950051 O\n0.707524 0.296127 0.048619 O\n0.584234 0.527380 0.743690 O\n0.409584 0.469194 0.256739 O\n0.743620 0.878969 0.888708 O\n0.255839 0.116321 0.108358 O\n0.210330 0.977285 0.687838 O\n0.792328 0.024349 0.309519 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0417007406193237,
"density_atomic": 0.08988967819947741,
"volume": 311.4929384646833,
"volume_molar": 6.699479718501217,
"formula_full": "Li5 Cr3 P4 O16",
"formula_reduced": "Li5Cr3(PO4)4",
"formula_anonymous": "A3B4C5D16",
"energy": -213.06651114,
"energy_per_atom": -7.609518254999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.07751114,
"band_gap": 2.1682,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0002838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.049000Z",
"spacegroup": 1
},
{
"id": "mp-758273",
"created_at": "2022-09-04T14:39:10.558691Z",
"structure_string": "Li8 Mn12 O24\n1.0\n5.752436 0.000000 0.000000\n-0.193430 7.283171 0.000000\n-0.547049 -1.036456 10.402368\nLi Mn O\n8 12 24\ndirect\n0.877641 0.642992 0.217295 Li\n0.880513 0.644567 0.718815 Li\n0.880843 0.350633 0.026964 Li\n0.126571 0.308136 0.300485 Li\n0.875623 0.352483 0.537174 Li\n0.124480 0.015094 0.124268 Li\n0.117291 0.029057 0.619195 Li\n0.359365 0.025765 0.853855 Li\n0.617835 0.991090 0.117817 Mn\n0.617743 0.991166 0.612422 Mn\n0.383342 0.671118 0.222783 Mn\n0.118023 0.667312 0.460421 Mn\n0.381956 0.665713 0.721246 Mn\n0.113091 0.665863 0.960048 Mn\n0.365088 0.335632 0.031989 Mn\n0.630316 0.337210 0.297631 Mn\n0.363739 0.326569 0.537323 Mn\n0.633840 0.341674 0.795814 Mn\n0.879905 0.996207 0.375305 Mn\n0.877626 0.003569 0.874150 Mn\n0.858465 0.868561 0.024394 O\n0.351005 0.818571 0.071504 O\n0.648307 0.834356 0.269953 O\n0.862852 0.864866 0.524813 O\n0.139914 0.801057 0.309125 O\n0.350449 0.817770 0.571806 O\n0.634876 0.843148 0.773008 O\n0.143914 0.806291 0.810261 O\n0.142624 0.513795 0.107851 O\n0.605343 0.483091 0.145846 O\n0.387064 0.496574 0.361511 O\n0.892540 0.486569 0.368387 O\n0.143830 0.516624 0.607004 O\n0.605869 0.483178 0.646605 O\n0.397000 0.501655 0.863606 O\n0.887363 0.490772 0.871148 O\n0.404288 0.174708 0.193670 O\n0.857218 0.149368 0.226084 O\n0.106855 0.175535 0.465503 O\n0.611304 0.193375 0.452859 O\n0.408321 0.165004 0.696851 O\n0.851798 0.148949 0.722882 O\n0.124739 0.159391 0.967220 O\n0.610166 0.192469 0.948114 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.186503225936811,
"density_atomic": 0.10095972538987272,
"volume": 435.8173502363116,
"volume_molar": 5.964894156302926,
"formula_full": "Li8 Mn12 O24",
"formula_reduced": "Li2Mn3O6",
"formula_anonymous": "A2B3C6",
"energy": -332.80413479000003,
"energy_per_atom": -7.563730336136365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.30013479,
"band_gap": 0.3858999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9985352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.437000Z",
"spacegroup": 1
},
{
"id": "mp-1080433",
"created_at": "2022-09-04T14:39:10.559576Z",
"structure_string": "Yb4 Ni4\n1.0\n4.040485 0.000000 0.000000\n0.000000 5.386166 0.000000\n0.000000 0.000000 7.292282\nYb Ni\n4 4\ndirect\n0.250000 0.378551 0.679866 Yb\n0.250000 0.121449 0.179866 Yb\n0.750000 0.621449 0.320134 Yb\n0.750000 0.878551 0.820134 Yb\n0.250000 0.900317 0.528603 Ni\n0.250000 0.599683 0.028603 Ni\n0.750000 0.099683 0.471397 Ni\n0.750000 0.400317 0.971397 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Yb",
"Ni"
],
"chemical_system": "Ni-Yb",
"density": 9.698867685463222,
"density_atomic": 0.05040960555074018,
"volume": 158.69991269714535,
"volume_molar": 11.946415160774007,
"formula_full": "Yb4 Ni4",
"formula_reduced": "YbNi",
"formula_anonymous": "AB",
"energy": -31.84909731,
"energy_per_atom": -3.98113716375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.84909731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.466000Z",
"spacegroup": 62
},
{
"id": "mp-6430",
"created_at": "2022-09-04T14:39:10.560327Z",
"structure_string": "Ba2 Y1 Re1 O6\n1.0\n0.000000 4.239217 4.239217\n4.239217 0.000000 4.239217\n4.239217 4.239217 0.000000\nBa Y Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Re\n0.765566 0.765566 0.234434 O\n0.765566 0.234434 0.765566 O\n0.234434 0.234434 0.765566 O\n0.234434 0.765566 0.765566 O\n0.765566 0.234434 0.234434 O\n0.234434 0.765566 0.234434 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Re",
"O"
],
"chemical_system": "Ba-O-Re-Y",
"density": 7.037776705493275,
"density_atomic": 0.06563161030389396,
"volume": 152.36560483122406,
"volume_molar": 9.175671192761675,
"formula_full": "Ba2 Y1 Re1 O6",
"formula_reduced": "Ba2YReO6",
"formula_anonymous": "ABC2D6",
"energy": -82.74656144,
"energy_per_atom": -8.274656144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.62456144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.965000Z",
"spacegroup": 225
}
]
}