HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10366",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10364",
"results": [
{
"id": "mp-542188",
"created_at": "2022-09-04T14:46:06.144286Z",
"structure_string": "Cr4 Mo8 S16\n1.0\n3.297231 6.002849 0.000000\n-3.297231 6.002849 0.000000\n0.000000 5.356136 11.838353\nCr Mo S\n4 8 16\ndirect\n0.864460 0.617150 0.251952 Cr\n0.617150 0.864460 0.751952 Cr\n0.135540 0.382850 0.748048 Cr\n0.382850 0.135540 0.248048 Cr\n0.200791 0.995953 0.506145 Mo\n0.995953 0.200791 0.006145 Mo\n0.799209 0.004047 0.493855 Mo\n0.004047 0.799209 0.993855 Mo\n0.263442 0.557137 0.492117 Mo\n0.557137 0.263442 0.992117 Mo\n0.736558 0.442863 0.507883 Mo\n0.442863 0.736558 0.007883 Mo\n0.157279 0.914633 0.352588 S\n0.914633 0.157279 0.852588 S\n0.842721 0.085367 0.647412 S\n0.085367 0.842721 0.147412 S\n0.370255 0.126259 0.605165 S\n0.126259 0.370255 0.105165 S\n0.629745 0.873741 0.394835 S\n0.873741 0.629745 0.894835 S\n0.870042 0.602548 0.612772 S\n0.602548 0.870042 0.112772 S\n0.129958 0.397452 0.387228 S\n0.397452 0.129958 0.887228 S\n0.647294 0.384275 0.364556 S\n0.384275 0.647294 0.864556 S\n0.352706 0.615725 0.635444 S\n0.615725 0.352706 0.135444 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cr",
"Mo",
"S"
],
"chemical_system": "Cr-Mo-S",
"density": 5.2745184519334325,
"density_atomic": 0.05974890584067535,
"volume": 468.6278285106001,
"volume_molar": 10.079081240514196,
"formula_full": "Cr4 Mo8 S16",
"formula_reduced": "Cr(MoS2)2",
"formula_anonymous": "AB2C4",
"energy": -218.44402234,
"energy_per_atom": -7.801572226428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.39602234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.774000Z",
"spacegroup": 15
},
{
"id": "mp-850953",
"created_at": "2022-09-04T14:46:06.146791Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.880635 0.000000 0.000000\n0.108600 5.851598 0.000000\n0.086002 0.373423 15.955131\nMn O F\n12 5 19\ndirect\n0.030646 0.188478 0.422278 Mn\n0.991714 0.850250 0.249634 Mn\n0.972055 0.163478 0.085677 Mn\n0.025597 0.151016 0.744559 Mn\n0.003480 0.847669 0.585605 Mn\n0.012595 0.848477 0.909144 Mn\n0.474660 0.325014 0.585540 Mn\n0.517895 0.335589 0.923741 Mn\n0.517017 0.320653 0.245456 Mn\n0.513846 0.647496 0.081102 Mn\n0.497774 0.644685 0.419716 Mn\n0.479906 0.673896 0.754203 Mn\n0.207340 0.106251 0.637825 O\n0.216485 0.902294 0.803596 O\n0.298934 0.402154 0.476068 O\n0.719468 0.374161 0.033201 O\n0.786381 0.106885 0.189183 O\n0.235031 0.103486 0.307883 F\n0.203663 0.127209 0.978209 F\n0.230984 0.892198 0.130582 F\n0.235668 0.886049 0.472272 F\n0.261698 0.394774 0.141384 F\n0.267494 0.609632 0.304287 F\n0.258224 0.604905 0.644458 F\n0.275727 0.390185 0.812919 F\n0.274141 0.621997 0.970520 F\n0.730950 0.616185 0.195318 F\n0.736107 0.393234 0.358386 F\n0.739380 0.614934 0.533662 F\n0.733460 0.615760 0.860886 F\n0.722510 0.369908 0.694606 F\n0.766378 0.109716 0.524670 F\n0.758588 0.877942 0.365486 F\n0.769421 0.877069 0.015064 F\n0.782386 0.126621 0.852050 F\n0.752390 0.879750 0.690834 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.009393751060495,
"density_atomic": 0.07900440626863489,
"volume": 455.67078724180175,
"volume_molar": 7.622537836083729,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.63240196,
"energy_per_atom": -7.406455609999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.40340196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.0006089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.201000Z",
"spacegroup": 1
},
{
"id": "mp-557716",
"created_at": "2022-09-04T14:46:06.147651Z",
"structure_string": "Na8 Ni8 P24 O72\n1.0\n10.012371 0.000000 0.000000\n0.000000 10.714035 0.000000\n0.000000 0.000000 13.971745\nNa Ni P O\n8 8 24 72\ndirect\n0.987942 0.752001 0.375275 Na\n0.487942 0.247999 0.375275 Na\n0.012058 0.752001 0.875275 Na\n0.012058 0.247999 0.624725 Na\n0.512058 0.752001 0.624725 Na\n0.512058 0.247999 0.875275 Na\n0.987942 0.247999 0.124725 Na\n0.487942 0.752001 0.124725 Na\n0.971752 0.500000 0.750000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.028248 0.500000 0.250000 Ni\n0.500000 0.000000 0.000000 Ni\n0.471752 0.500000 0.750000 Ni\n0.000000 0.000000 0.000000 Ni\n0.528248 0.500000 0.250000 Ni\n0.236410 0.044075 0.852433 P\n0.714869 0.474637 0.601874 P\n0.714869 0.525363 0.898126 P\n0.214869 0.525363 0.601874 P\n0.546354 0.747516 0.874678 P\n0.763590 0.955925 0.147567 P\n0.953646 0.747516 0.125322 P\n0.785131 0.525363 0.101874 P\n0.953646 0.252484 0.374678 P\n0.453646 0.252484 0.125322 P\n0.453646 0.747516 0.374678 P\n0.546354 0.252484 0.625322 P\n0.046354 0.252484 0.874678 P\n0.236410 0.955925 0.647567 P\n0.214869 0.474637 0.898126 P\n0.285131 0.525363 0.398126 P\n0.763590 0.044075 0.352433 P\n0.263590 0.044075 0.147567 P\n0.285131 0.474637 0.101874 P\n0.263590 0.955925 0.352433 P\n0.785131 0.474637 0.398126 P\n0.736410 0.955925 0.852433 P\n0.736410 0.044075 0.647567 P\n0.046354 0.747516 0.625322 P\n0.659583 0.568114 0.149811 O\n0.856243 0.082357 0.590066 O\n0.133425 0.352273 0.934787 O\n0.366575 0.352273 0.065213 O\n0.027625 0.822787 0.051975 O\n0.842558 0.830495 0.180087 O\n0.866575 0.352273 0.434787 O\n0.527625 0.822787 0.448025 O\n0.137963 0.951495 0.891996 O\n0.840417 0.568114 0.850189 O\n0.862037 0.048505 0.108004 O\n0.342558 0.169505 0.180087 O\n0.342558 0.830495 0.319913 O\n0.137963 0.048505 0.608004 O\n0.472375 0.177213 0.551975 O\n0.133425 0.647727 0.565213 O\n0.972375 0.822787 0.551975 O\n0.030364 0.317157 0.297046 O\n0.143757 0.082357 0.090066 O\n0.340417 0.568114 0.649811 O\n0.969636 0.682843 0.702954 O\n0.840417 0.431886 0.649811 O\n0.362037 0.951495 0.108004 O\n0.378906 0.561671 0.152747 O\n0.157442 0.830495 0.680087 O\n0.159583 0.568114 0.350189 O\n0.643757 0.082357 0.409934 O\n0.862037 0.951495 0.391996 O\n0.856243 0.917643 0.909934 O\n0.121094 0.561671 0.847253 O\n0.530364 0.682843 0.297046 O\n0.469636 0.682843 0.797046 O\n0.637963 0.951495 0.608004 O\n0.356243 0.917643 0.590066 O\n0.159583 0.431886 0.149811 O\n0.637963 0.048505 0.891996 O\n0.143757 0.917643 0.409934 O\n0.842558 0.169505 0.319913 O\n0.793120 0.000000 0.750000 O\n0.206880 0.000000 0.250000 O\n0.250000 0.537860 0.000000 O\n0.659583 0.431886 0.350189 O\n0.340417 0.431886 0.850189 O\n0.866575 0.647727 0.065213 O\n0.878906 0.561671 0.347253 O\n0.633425 0.352273 0.565213 O\n0.621094 0.438329 0.847253 O\n0.530364 0.317157 0.202954 O\n0.362037 0.048505 0.391996 O\n0.972375 0.177213 0.948025 O\n0.878906 0.438329 0.152747 O\n0.969636 0.317157 0.797046 O\n0.250000 0.462140 0.500000 O\n0.378906 0.438329 0.347253 O\n0.643757 0.917643 0.090066 O\n0.706880 0.000000 0.250000 O\n0.633425 0.647727 0.934787 O\n0.030364 0.682843 0.202954 O\n0.750000 0.537860 0.500000 O\n0.293120 0.000000 0.750000 O\n0.356243 0.082357 0.909934 O\n0.027625 0.177213 0.448025 O\n0.657442 0.169505 0.680087 O\n0.366575 0.647727 0.434787 O\n0.657442 0.830495 0.819913 O\n0.121094 0.438329 0.652747 O\n0.750000 0.462140 0.000000 O\n0.157442 0.169505 0.819913 O\n0.469636 0.317157 0.702954 O\n0.621094 0.561671 0.652747 O\n0.527625 0.177213 0.051975 O\n0.472375 0.822787 0.948025 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"Ni",
"P",
"O"
],
"chemical_system": "Na-Ni-O-P",
"density": 2.82385844843276,
"density_atomic": 0.07472697078524655,
"volume": 1498.7895109768363,
"volume_molar": 8.058858397066135,
"formula_full": "Na8 Ni8 P24 O72",
"formula_reduced": "NaNi(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -816.6807374900001,
"energy_per_atom": -7.291792299017858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -746.88873749,
"band_gap": 4.5112,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.499000Z",
"spacegroup": 54
},
{
"id": "mp-866474",
"created_at": "2022-09-04T14:46:06.151572Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n7.337764 0.000000 0.000000\n0.000000 8.685693 0.000000\n0.000000 0.000000 10.977152\nCa Sn S\n8 4 16\ndirect\n0.379387 0.494908 0.190468 Ca\n0.120613 0.005092 0.690468 Ca\n0.620613 0.994908 0.809532 Ca\n0.879387 0.505092 0.309532 Ca\n0.620613 0.505092 0.809532 Ca\n0.879387 0.994908 0.309532 Ca\n0.379387 0.005092 0.190468 Ca\n0.120613 0.494908 0.690468 Ca\n0.389461 0.750000 0.469216 Sn\n0.110539 0.750000 0.969216 Sn\n0.610539 0.250000 0.530784 Sn\n0.889461 0.250000 0.030784 Sn\n0.605599 0.750000 0.301455 S\n0.894401 0.750000 0.801455 S\n0.394401 0.250000 0.698545 S\n0.105599 0.250000 0.198545 S\n0.402525 0.750000 0.689729 S\n0.097475 0.750000 0.189729 S\n0.597475 0.250000 0.310271 S\n0.902525 0.250000 0.810271 S\n0.224256 0.513063 0.436300 S\n0.275744 0.986937 0.936300 S\n0.775744 0.013063 0.563700 S\n0.724256 0.486937 0.063700 S\n0.775744 0.486937 0.563700 S\n0.724256 0.013063 0.063700 S\n0.224256 0.986937 0.436300 S\n0.275744 0.513063 0.936300 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.1057483238053516,
"density_atomic": 0.04002212451559134,
"volume": 699.613035012474,
"volume_molar": 15.047029194199737,
"formula_full": "Ca8 Sn4 S16",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -144.18958796,
"energy_per_atom": -5.149628141428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.14158796,
"band_gap": 2.0314999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.029000Z",
"spacegroup": 62
},
{
"id": "mp-31109",
"created_at": "2022-09-04T14:46:06.157876Z",
"structure_string": "Ho24 In2 Pt14\n1.0\n-5.781130 5.781130 7.230192\n5.781130 -5.781130 7.230192\n5.781130 5.781130 -7.230192\nHo In Pt\n24 2 14\ndirect\n0.852451 0.571710 0.133701 Ho\n0.561991 0.281249 0.133701 Ho\n0.147549 0.428290 0.866299 Ho\n0.938009 0.071710 0.719259 Ho\n0.281249 0.147549 0.719259 Ho\n0.428290 0.561991 0.280741 Ho\n0.647549 0.781249 0.719259 Ho\n0.781249 0.061991 0.133701 Ho\n0.928290 0.647549 0.866299 Ho\n0.438009 0.718751 0.866299 Ho\n0.677117 0.177117 0.854235 Ho\n0.061991 0.928290 0.280741 Ho\n0.718751 0.852451 0.280741 Ho\n0.571710 0.438009 0.719259 Ho\n0.633281 0.133281 0.500000 Ho\n0.133281 0.633281 0.500000 Ho\n0.866719 0.366719 0.500000 Ho\n0.366719 0.866719 0.500000 Ho\n0.177117 0.322883 0.500000 Ho\n0.218751 0.938009 0.866299 Ho\n0.822883 0.677117 0.500000 Ho\n0.322883 0.822883 0.145765 Ho\n0.352451 0.218751 0.280741 Ho\n0.071710 0.352451 0.133701 Ho\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.020785 0.863785 0.500000 Pt\n0.979215 0.136215 0.500000 Pt\n0.636215 0.479215 0.500000 Pt\n0.520785 0.020785 0.157000 Pt\n0.136215 0.636215 0.157000 Pt\n0.479215 0.979215 0.843000 Pt\n0.128323 0.628323 0.756646 Pt\n0.628323 0.871677 0.500000 Pt\n0.371677 0.128323 0.500000 Pt\n0.871677 0.371677 0.243354 Pt\n0.250000 0.250000 0.000000 Pt\n0.750000 0.750000 0.000000 Pt\n0.363785 0.520785 0.500000 Pt\n0.863785 0.363785 0.843000 Pt\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ho",
"In",
"Pt"
],
"chemical_system": "Ho-In-Pt",
"density": 11.886825930250716,
"density_atomic": 0.04138325992940538,
"volume": 966.5744087883592,
"volume_molar": 14.552117861843199,
"formula_full": "Ho24 In2 Pt14",
"formula_reduced": "Ho12InPt7",
"formula_anonymous": "AB7C12",
"energy": -241.40995556,
"energy_per_atom": -6.035248889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.40995556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0276615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.702000Z",
"spacegroup": 140
},
{
"id": "mp-753818",
"created_at": "2022-09-04T14:46:06.255131Z",
"structure_string": "Li6 Fe4 S8\n1.0\n4.445667 5.715084 0.000000\n-4.445667 5.715084 0.000000\n0.000000 0.017709 6.230577\nLi Fe S\n6 4 8\ndirect\n0.245480 0.991505 0.035715 Li\n0.991505 0.245480 0.535715 Li\n0.605587 0.394413 0.250000 Li\n0.394413 0.605587 0.750000 Li\n0.008495 0.754520 0.464285 Li\n0.754520 0.008495 0.964285 Li\n0.573888 0.833848 0.407581 Fe\n0.833848 0.573888 0.907581 Fe\n0.166152 0.426112 0.092419 Fe\n0.426112 0.166152 0.592419 Fe\n0.555930 0.746512 0.056575 S\n0.746512 0.555930 0.556575 S\n0.937592 0.265944 0.022840 S\n0.265944 0.937592 0.522840 S\n0.734056 0.062408 0.477160 S\n0.062408 0.734056 0.977160 S\n0.253488 0.444070 0.443425 S\n0.444070 0.253488 0.943425 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.7354192957223904,
"density_atomic": 0.05685317129433545,
"volume": 316.6050299430425,
"volume_molar": 10.592444753561205,
"formula_full": "Li6 Fe4 S8",
"formula_reduced": "Li3(FeS2)2",
"formula_anonymous": "A2B3C4",
"energy": -95.99650365,
"energy_per_atom": -5.333139091666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.97250365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.6145373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.441000Z",
"spacegroup": 15
},
{
"id": "mp-29791",
"created_at": "2022-09-04T14:46:06.171181Z",
"structure_string": "Nd8 Pd2 O14\n1.0\n6.973199 0.000000 0.000000\n0.801232 7.273796 0.000000\n2.478878 2.470571 7.210992\nNd Pd O\n8 2 14\ndirect\n0.668132 0.834012 0.376808 Nd\n0.331868 0.165988 0.623192 Nd\n0.645159 0.853658 0.857016 Nd\n0.354841 0.146342 0.142984 Nd\n0.789992 0.397862 0.726065 Nd\n0.210008 0.602138 0.273935 Nd\n0.778187 0.390529 0.211373 Nd\n0.221813 0.609471 0.788627 Nd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.945907 0.066858 0.743518 O\n0.054093 0.933142 0.256482 O\n0.704939 0.083889 0.508702 O\n0.295061 0.916111 0.491298 O\n0.732557 0.139692 0.082963 O\n0.267443 0.860308 0.917037 O\n0.430423 0.330008 0.303042 O\n0.569577 0.669992 0.696958 O\n0.468270 0.246072 0.822926 O\n0.531730 0.753928 0.177074 O\n0.146154 0.417455 0.102004 O\n0.853846 0.582545 0.897996 O\n0.155790 0.456812 0.598662 O\n0.844210 0.543188 0.401338 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Pd",
"O"
],
"chemical_system": "Nd-O-Pd",
"density": 7.222168965359596,
"density_atomic": 0.0656180094946806,
"volume": 365.7532464764203,
"volume_molar": 9.177573057116572,
"formula_full": "Nd8 Pd2 O14",
"formula_reduced": "Nd4PdO7",
"formula_anonymous": "AB4C7",
"energy": -196.60264703,
"energy_per_atom": -8.191776959583335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.98464703,
"band_gap": 0.9583999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.868000Z",
"spacegroup": 2
},
{
"id": "mp-753953",
"created_at": "2022-09-04T14:46:06.176820Z",
"structure_string": "Gd4 As4 O12\n1.0\n12.060432 0.000000 0.000000\n0.000000 4.442310 0.000000\n0.000000 3.259152 5.624050\nGd As O\n4 4 12\ndirect\n0.354941 0.645815 0.349335 Gd\n0.145059 0.645815 0.849335 Gd\n0.854941 0.354185 0.150665 Gd\n0.645059 0.354185 0.650665 Gd\n0.067634 0.788613 0.277266 As\n0.567634 0.211387 0.222734 As\n0.432366 0.788613 0.777266 As\n0.932366 0.211387 0.722734 As\n0.176522 0.613710 0.498306 O\n0.152216 0.047420 0.012383 O\n0.449937 0.441394 0.709771 O\n0.949937 0.558606 0.790229 O\n0.652216 0.952580 0.487617 O\n0.676522 0.386290 0.001694 O\n0.323478 0.613710 0.998306 O\n0.347784 0.047420 0.512383 O\n0.050063 0.441394 0.209771 O\n0.550063 0.558606 0.290229 O\n0.847784 0.952580 0.987617 O\n0.823478 0.386290 0.501694 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Gd",
"As",
"O"
],
"chemical_system": "As-Gd-O",
"density": 6.176031602613676,
"density_atomic": 0.06637569727715305,
"volume": 301.315102069506,
"volume_molar": 9.072809788881662,
"formula_full": "Gd4 As4 O12",
"formula_reduced": "GdAsO3",
"formula_anonymous": "ABC3",
"energy": -189.48369384,
"energy_per_atom": -9.474184692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.23969384,
"band_gap": 1.7600000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.818000Z",
"spacegroup": 14
},
{
"id": "mp-10037",
"created_at": "2022-09-04T14:46:06.178048Z",
"structure_string": "Al1 Co3 C1\n1.0\n3.722911 0.000000 0.000000\n0.000000 3.722911 0.000000\n0.000000 0.000000 3.722911\nAl Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Al",
"Co",
"C"
],
"chemical_system": "Al-C-Co",
"density": 6.9444222571555,
"density_atomic": 0.09689961289135594,
"volume": 51.59979334082594,
"volume_molar": 6.21482437370729,
"formula_full": "Al1 Co3 C1",
"formula_reduced": "AlCo3C",
"formula_anonymous": "ABC3",
"energy": -35.41537611,
"energy_per_atom": -7.083075222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.41537611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.022000Z",
"spacegroup": 221
},
{
"id": "mp-756608",
"created_at": "2022-09-04T14:46:06.181893Z",
"structure_string": "Li4 Cr3 Ni2 Sb3 O16\n1.0\n3.052937 5.260954 0.000000\n-3.052937 5.260954 0.000000\n0.000000 0.121694 9.791791\nLi Cr Ni Sb O\n4 3 2 3 16\ndirect\n0.670558 0.670558 0.901644 Li\n0.010810 0.010810 0.006591 Li\n0.013173 0.013173 0.490461 Li\n0.335417 0.335417 0.370490 Li\n0.829856 0.336940 0.215024 Cr\n0.336940 0.829856 0.215024 Cr\n0.168215 0.168215 0.716550 Cr\n0.655309 0.655309 0.473175 Ni\n0.327681 0.327681 0.010870 Ni\n0.829290 0.829290 0.214679 Sb\n0.662053 0.168109 0.715785 Sb\n0.168109 0.662053 0.715785 Sb\n0.838584 0.312050 0.606227 O\n0.515998 0.515998 0.332290 O\n0.667767 0.667767 0.104680 O\n0.997211 0.997211 0.311720 O\n0.999323 0.999323 0.820334 O\n0.312050 0.838584 0.606227 O\n0.963437 0.519464 0.336555 O\n0.519464 0.963437 0.336555 O\n0.159934 0.159934 0.105822 O\n0.844648 0.844648 0.603181 O\n0.486528 0.032913 0.830088 O\n0.032913 0.486528 0.830088 O\n0.333636 0.333636 0.602854 O\n0.683543 0.152651 0.101271 O\n0.485777 0.485777 0.832605 O\n0.152651 0.683543 0.101271 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Ni",
"Sb",
"O"
],
"chemical_system": "Cr-Li-Ni-O-Sb",
"density": 4.869657165148317,
"density_atomic": 0.0890191726694925,
"volume": 314.53898256230144,
"volume_molar": 6.764992955347731,
"formula_full": "Li4 Cr3 Ni2 Sb3 O16",
"formula_reduced": "Li4Cr3Ni2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -196.57829523,
"energy_per_atom": -7.020653401071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.50729523,
"band_gap": 0.2989999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9998459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.216000Z",
"spacegroup": 8
},
{
"id": "mp-1185677",
"created_at": "2022-09-04T14:46:06.185790Z",
"structure_string": "Mg16 Al12 Pb1\n1.0\n-5.296408 5.296408 5.296408\n5.296408 -5.296408 5.296408\n5.296408 5.296408 -5.296408\nMg Al Pb\n16 12 1\ndirect\n0.315212 0.600082 0.000000 Mg\n0.600082 0.315212 0.000000 Mg\n0.000000 0.350319 0.000000 Mg\n0.350319 0.000000 0.000000 Mg\n0.399918 0.399918 0.715130 Mg\n0.284870 0.684788 0.684788 Mg\n0.684788 0.284870 0.684788 Mg\n0.649681 0.649681 0.649681 Mg\n0.315212 0.000000 0.600082 Mg\n0.000000 0.315212 0.600082 Mg\n0.715130 0.399918 0.399918 Mg\n0.399918 0.715130 0.399918 Mg\n0.000000 0.000000 0.350319 Mg\n0.000000 0.600082 0.315212 Mg\n0.600082 0.000000 0.315212 Mg\n0.684788 0.684788 0.284870 Mg\n0.627433 0.811919 0.000000 Al\n0.811919 0.627433 0.000000 Al\n0.188081 0.188081 0.815514 Al\n0.000000 0.627433 0.811919 Al\n0.627433 0.000000 0.811919 Al\n0.000000 0.811919 0.627433 Al\n0.811919 0.000000 0.627433 Al\n0.372567 0.184486 0.372567 Al\n0.184486 0.372567 0.372567 Al\n0.815514 0.188081 0.188081 Al\n0.188081 0.815514 0.188081 Al\n0.372567 0.372567 0.184486 Al\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Pb"
],
"chemical_system": "Al-Mg-Pb",
"density": 2.570193470647227,
"density_atomic": 0.048797065752165504,
"volume": 594.2980290513276,
"volume_molar": 12.341194428750565,
"formula_full": "Mg16 Al12 Pb1",
"formula_reduced": "Mg16Al12Pb",
"formula_anonymous": "AB12C16",
"energy": -74.25026176,
"energy_per_atom": -2.5603538537931034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.25026176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.294000Z",
"spacegroup": 217
},
{
"id": "mp-1025363",
"created_at": "2022-09-04T14:46:06.187523Z",
"structure_string": "Dy2 Mo2 C3\n1.0\n1.675531 5.884021 0.000000\n-1.675531 5.884021 0.000000\n0.000000 2.190065 5.298271\nDy Mo C\n2 2 3\ndirect\n0.610291 0.610291 0.174949 Dy\n0.389709 0.389709 0.825051 Dy\n0.842979 0.842979 0.326532 Mo\n0.157021 0.157021 0.673468 Mo\n0.750961 0.750961 0.733563 C\n0.249039 0.249039 0.266437 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Dy",
"Mo",
"C"
],
"chemical_system": "C-Dy-Mo",
"density": 8.788491689889007,
"density_atomic": 0.06700499741283336,
"volume": 104.46981971913786,
"volume_molar": 8.987599421721027,
"formula_full": "Dy2 Mo2 C3",
"formula_reduced": "Dy2Mo2C3",
"formula_anonymous": "A2B2C3",
"energy": -61.04263162,
"energy_per_atom": -8.720375945714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.04263162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.832000Z",
"spacegroup": 12
}
]
}