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=-density&page=10130",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10128",
"results": [
{
"id": "mp-1176442",
"created_at": "2022-09-04T14:39:27.244881Z",
"structure_string": "Na12 Fe6 P6 C6 O42\n1.0\n5.248347 0.000000 0.000000\n0.055796 8.954159 0.000000\n0.002887 0.018716 19.595433\nNa Fe P C O\n12 6 6 6 42\ndirect\n0.235428 0.915615 0.920078 Na\n0.236066 0.918953 0.586395 Na\n0.219632 0.904002 0.248818 Na\n0.749264 0.735898 0.504857 Na\n0.748523 0.735054 0.838327 Na\n0.254423 0.263127 0.164143 Na\n0.250306 0.265589 0.341121 Na\n0.253909 0.261083 0.999065 Na\n0.251246 0.264069 0.671468 Na\n0.763067 0.078737 0.419685 Na\n0.763885 0.080867 0.753037 Na\n0.754058 0.065186 0.082906 Na\n0.217128 0.654478 0.746248 Fe\n0.217262 0.654520 0.412538 Fe\n0.212009 0.660185 0.082568 Fe\n0.782533 0.346068 0.912677 Fe\n0.783067 0.345630 0.579792 Fe\n0.782056 0.352245 0.249120 Fe\n0.292532 0.577651 0.248765 P\n0.288983 0.575464 0.582393 P\n0.288708 0.575799 0.916568 P\n0.711140 0.424557 0.749110 P\n0.712832 0.425878 0.082139 P\n0.711817 0.424069 0.416542 P\n0.270768 0.933939 0.417982 C\n0.270465 0.934168 0.751175 C\n0.269911 0.939070 0.083085 C\n0.729526 0.065736 0.584587 C\n0.731025 0.065140 0.917381 C\n0.728511 0.069897 0.250405 C\n0.704665 0.925030 0.912602 O\n0.702988 0.925629 0.579383 O\n0.698217 0.931807 0.250599 O\n0.045287 0.870437 0.419824 O\n0.045088 0.870519 0.753053 O\n0.046705 0.875833 0.082918 O\n0.464711 0.840734 0.419981 O\n0.464717 0.841218 0.753389 O\n0.465278 0.850668 0.082954 O\n0.237160 0.677159 0.644955 O\n0.240776 0.674725 0.979811 O\n0.224307 0.675357 0.853582 O\n0.234467 0.672788 0.185381 O\n0.224137 0.674067 0.519297 O\n0.230769 0.675286 0.311722 O\n0.872576 0.567937 0.752228 O\n0.872631 0.567413 0.419308 O\n0.874473 0.566821 0.082597 O\n0.576095 0.530587 0.578978 O\n0.575353 0.529547 0.912264 O\n0.574807 0.526859 0.249965 O\n0.424150 0.469737 0.745752 O\n0.424800 0.468567 0.412403 O\n0.420353 0.462728 0.083173 O\n0.126455 0.432352 0.918331 O\n0.133808 0.430120 0.250045 O\n0.128050 0.431914 0.585491 O\n0.762795 0.322417 0.811543 O\n0.775781 0.325981 0.686066 O\n0.769669 0.323752 0.019277 O\n0.762623 0.322031 0.478955 O\n0.780385 0.324214 0.353940 O\n0.774437 0.322519 0.145003 O\n0.536283 0.157595 0.919150 O\n0.535258 0.158499 0.586922 O\n0.535430 0.167582 0.250512 O\n0.956091 0.128891 0.919638 O\n0.954934 0.129209 0.586598 O\n0.956206 0.134502 0.249910 O\n0.297685 0.073909 0.413549 O\n0.296995 0.074182 0.746172 O\n0.291686 0.083161 0.083089 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.7784416343767444,
"density_atomic": 0.07818623289731304,
"volume": 920.8782330587815,
"volume_molar": 7.702303253194538,
"formula_full": "Na12 Fe6 P6 C6 O42",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -523.34791911,
"energy_per_atom": -7.26872109875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.95791911,
"band_gap": 2.4267,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9985797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.406000Z",
"spacegroup": 1
},
{
"id": "mp-1212603",
"created_at": "2022-09-04T14:40:28.674594Z",
"structure_string": "Na12 Zn12 P12 O66\n1.0\n5.322627 -9.219061 0.000000\n5.322627 9.219061 0.000000\n0.000000 0.000000 15.154203\nNa Zn P O\n12 12 12 66\ndirect\n0.320185 0.665965 0.944078 Na\n0.345779 0.679815 0.610745 Na\n0.679815 0.334035 0.444078 Na\n0.334035 0.654221 0.277411 Na\n0.654221 0.320185 0.110745 Na\n0.665965 0.345779 0.777411 Na\n0.831766 0.027692 0.875479 Na\n0.195926 0.168234 0.542146 Na\n0.168234 0.972308 0.375479 Na\n0.972308 0.804074 0.208813 Na\n0.804074 0.831766 0.042146 Na\n0.027692 0.195926 0.708813 Na\n0.693324 0.847241 0.609977 Zn\n0.153917 0.306676 0.276644 Zn\n0.306676 0.152759 0.109977 Zn\n0.152759 0.846083 0.943311 Zn\n0.846083 0.693324 0.776644 Zn\n0.847241 0.153917 0.443311 Zn\n0.990607 0.499758 0.606031 Zn\n0.509151 0.009393 0.272697 Zn\n0.009393 0.500242 0.106031 Zn\n0.500242 0.490849 0.939364 Zn\n0.490849 0.990607 0.772697 Zn\n0.499758 0.509151 0.439364 Zn\n0.589883 0.830531 0.416844 P\n0.240647 0.410117 0.083511 P\n0.410117 0.169469 0.916844 P\n0.169469 0.759353 0.750178 P\n0.759353 0.589883 0.583511 P\n0.830531 0.240647 0.250178 P\n0.586436 0.756096 0.801076 P\n0.169661 0.413564 0.467743 P\n0.413564 0.243904 0.301076 P\n0.243904 0.830339 0.134409 P\n0.830339 0.586436 0.967743 P\n0.756096 0.169661 0.634409 P\n0.547679 0.729277 0.701964 O\n0.181597 0.452321 0.368631 O\n0.452321 0.270723 0.201964 O\n0.270723 0.818403 0.035298 O\n0.818403 0.547679 0.868631 O\n0.729277 0.181597 0.535298 O\n0.580465 0.891910 0.834711 O\n0.311445 0.419535 0.501377 O\n0.419535 0.108090 0.334711 O\n0.108090 0.688555 0.168044 O\n0.688555 0.580465 0.001377 O\n0.891910 0.311445 0.668044 O\n0.756275 0.948680 0.408856 O\n0.192405 0.243725 0.075523 O\n0.243725 0.051320 0.908856 O\n0.051320 0.807595 0.742189 O\n0.807595 0.756275 0.575523 O\n0.948680 0.192405 0.242189 O\n0.505364 0.120164 0.868963 O\n0.614800 0.494636 0.535630 O\n0.494636 0.879836 0.368963 O\n0.879836 0.385200 0.202296 O\n0.385200 0.505364 0.035630 O\n0.120164 0.614800 0.702296 O\n0.665936 0.064421 0.019981 O\n0.398485 0.334064 0.686648 O\n0.334064 0.935579 0.519981 O\n0.935579 0.601515 0.353315 O\n0.601515 0.665936 0.186648 O\n0.064421 0.398485 0.853315 O\n0.747772 0.795961 0.818261 O\n0.048189 0.252228 0.484927 O\n0.252228 0.204039 0.318261 O\n0.204039 0.951811 0.151594 O\n0.951811 0.747772 0.984927 O\n0.795961 0.048189 0.651594 O\n0.979588 0.081587 0.014030 O\n0.101999 0.020412 0.680697 O\n0.020412 0.918413 0.514030 O\n0.918413 0.898001 0.347363 O\n0.898001 0.979588 0.180697 O\n0.081587 0.101999 0.847363 O\n0.561688 0.686857 0.374301 O\n0.125169 0.438312 0.040967 O\n0.438312 0.313143 0.874301 O\n0.313143 0.874831 0.707634 O\n0.874831 0.561688 0.540967 O\n0.686857 0.125169 0.207634 O\n0.935569 0.314911 0.870253 O\n0.379342 0.064431 0.536919 O\n0.064431 0.685089 0.370253 O\n0.685089 0.620658 0.203586 O\n0.620658 0.935569 0.036919 O\n0.314911 0.379342 0.703586 O\n0.478956 0.622620 0.855664 O\n0.143665 0.521044 0.522331 O\n0.521044 0.377380 0.355664 O\n0.377380 0.856335 0.188997 O\n0.856335 0.478956 0.022331 O\n0.622620 0.143665 0.688997 O\n0.549543 0.808561 0.516531 O\n0.259018 0.450457 0.183197 O\n0.450457 0.191439 0.016531 O\n0.191439 0.740982 0.849864 O\n0.740982 0.549543 0.683197 O\n0.808561 0.259018 0.349864 O\n",
"nsites": 102,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.7784260598434174,
"density_atomic": 0.06858424375309652,
"volume": 1487.2220559462653,
"volume_molar": 8.780647610083339,
"formula_full": "Na12 Zn12 P12 O66",
"formula_reduced": "Na2Zn2P2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -577.80729932,
"energy_per_atom": -5.664777444313725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.18129932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.493000Z",
"spacegroup": 169
},
{
"id": "mp-571648",
"created_at": "2022-09-04T14:46:16.610731Z",
"structure_string": "Rb2 Mn1 Cl6\n1.0\n0.000000 5.079575 5.079575\n5.079575 0.000000 5.079575\n5.079575 5.079575 0.000000\nRb Mn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mn\n0.774130 0.225870 0.774130 Cl\n0.225870 0.774130 0.225870 Cl\n0.774130 0.774130 0.225870 Cl\n0.225870 0.774130 0.774130 Cl\n0.774130 0.225870 0.225870 Cl\n0.225870 0.225870 0.774130 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"Cl"
],
"chemical_system": "Cl-Mn-Rb",
"density": 2.778416342861221,
"density_atomic": 0.03433447274432058,
"volume": 262.1272231852965,
"volume_molar": 17.539633722775456,
"formula_full": "Rb2 Mn1 Cl6",
"formula_reduced": "Rb2MnCl6",
"formula_anonymous": "AB2C6",
"energy": -38.77032349,
"energy_per_atom": -4.307813721111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.08632349,
"band_gap": 1.2037,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.640000Z",
"spacegroup": 225
},
{
"id": "mp-1193269",
"created_at": "2022-09-04T14:44:03.946918Z",
"structure_string": "Li6 Si3 F18\n1.0\n4.175614 -7.232375 0.000000\n4.175614 7.232375 0.000000\n0.000000 0.000000 4.629675\nLi Si F\n6 3 18\ndirect\n0.295116 0.000000 0.500000 Li\n0.704884 0.704884 0.500000 Li\n0.000000 0.295116 0.500000 Li\n0.630588 0.000000 0.000000 Li\n0.369412 0.369412 0.000000 Li\n0.000000 0.630588 0.000000 Li\n0.000000 0.000000 0.000000 Si\n0.666667 0.333333 0.515476 Si\n0.333333 0.666667 0.484524 Si\n0.906839 0.804913 0.790336 F\n0.898074 0.093161 0.790336 F\n0.195087 0.101926 0.790336 F\n0.093161 0.898074 0.209664 F\n0.804913 0.906839 0.209664 F\n0.101926 0.195087 0.209664 F\n0.583550 0.444445 0.726393 F\n0.860895 0.416450 0.726393 F\n0.555555 0.139105 0.726393 F\n0.416450 0.860895 0.273607 F\n0.444445 0.583550 0.273607 F\n0.139105 0.555555 0.273607 F\n0.227678 0.756169 0.694669 F\n0.528491 0.772322 0.694669 F\n0.243831 0.471509 0.694669 F\n0.772322 0.528491 0.305331 F\n0.756169 0.227678 0.305331 F\n0.471509 0.243831 0.305331 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Si",
"F"
],
"chemical_system": "F-Li-Si",
"density": 2.778407882725302,
"density_atomic": 0.09655660389076796,
"volume": 279.6287246239979,
"volume_molar": 6.236902000833311,
"formula_full": "Li6 Si3 F18",
"formula_reduced": "Li2SiF6",
"formula_anonymous": "AB2C6",
"energy": -154.14185085,
"energy_per_atom": -5.708957438888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.82585085,
"band_gap": 8.0844,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.741000Z",
"spacegroup": 150
},
{
"id": "mp-22378",
"created_at": "2022-09-04T14:44:14.722020Z",
"structure_string": "Cs1 Cd1 N3 O6\n1.0\n6.118953 0.000000 0.000000\n0.000000 6.118953 0.000000\n0.000000 0.000000 6.118953\nCs Cd N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.703242 O\n0.000000 0.703242 0.500000 O\n0.000000 0.296758 0.500000 O\n0.500000 0.000000 0.296758 O\n0.296758 0.500000 0.000000 O\n0.703242 0.500000 0.000000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Cs",
"Cd",
"N",
"O"
],
"chemical_system": "Cd-Cs-N-O",
"density": 2.7783944248500836,
"density_atomic": 0.04801327529946555,
"volume": 229.10330385484957,
"volume_molar": 12.542657676317772,
"formula_full": "Cs1 Cd1 N3 O6",
"formula_reduced": "CsCd(NO2)3",
"formula_anonymous": "ABC3D6",
"energy": -56.94450974000001,
"energy_per_atom": -5.176773612727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.82250974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.111000Z",
"spacegroup": 200
},
{
"id": "mp-1211369",
"created_at": "2022-09-04T14:39:14.317640Z",
"structure_string": "K2 Nb2 B4 O12\n1.0\n0.000000 -3.987486 0.000000\n-7.559959 0.000000 0.000000\n0.000000 0.000000 -9.898651\nK Nb B O\n2 2 4 12\ndirect\n0.573053 0.000000 0.608807 K\n0.426947 0.500000 0.108807 K\n0.888200 0.000000 0.002699 Nb\n0.111800 0.500000 0.502699 Nb\n0.990775 0.664962 0.789669 B\n0.009225 0.835038 0.289669 B\n0.009225 0.164962 0.289669 B\n0.990775 0.335038 0.789669 B\n0.943122 0.818312 0.155560 O\n0.056878 0.681688 0.655560 O\n0.056878 0.318312 0.655560 O\n0.943122 0.181688 0.155560 O\n0.027507 0.000000 0.355706 O\n0.972493 0.500000 0.855706 O\n0.430684 0.000000 0.002712 O\n0.569316 0.500000 0.502712 O\n0.933509 0.810870 0.866119 O\n0.066491 0.689130 0.366119 O\n0.066491 0.310870 0.366119 O\n0.933509 0.189130 0.866119 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Nb",
"B",
"O"
],
"chemical_system": "B-K-Nb-O",
"density": 2.778236461493642,
"density_atomic": 0.0670247760802442,
"volume": 298.3971177472546,
"volume_molar": 8.984947227261305,
"formula_full": "K2 Nb2 B4 O12",
"formula_reduced": "KNb(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -166.11661934,
"energy_per_atom": -8.305830967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.87261934,
"band_gap": 3.1131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.431000Z",
"spacegroup": 31
},
{
"id": "mp-1099265",
"created_at": "2022-09-04T14:43:11.690266Z",
"structure_string": "Y1 Mg6 Cu1\n1.0\n3.187934 -5.630925 0.000000\n3.187934 5.630925 0.000000\n0.000000 0.000000 4.965800\nY Mg Cu\n1 6 1\ndirect\n0.179582 0.820418 0.000000 Y\n0.181232 0.337819 0.000000 Mg\n0.662181 0.818768 0.000000 Mg\n0.663022 0.336978 0.000000 Mg\n0.334548 0.182708 0.500000 Mg\n0.817292 0.665452 0.500000 Mg\n0.830555 0.169445 0.500000 Mg\n0.331587 0.668413 0.500000 Cu\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Y",
"density": 2.7782264468124014,
"density_atomic": 0.04487264842065521,
"volume": 178.28232300898782,
"volume_molar": 13.420515552248892,
"formula_full": "Y1 Mg6 Cu1",
"formula_reduced": "YMg6Cu",
"formula_anonymous": "ABC6",
"energy": -19.98300411,
"energy_per_atom": -2.49787551375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.98300411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.369000Z",
"spacegroup": 38
},
{
"id": "mp-541379",
"created_at": "2022-09-04T14:40:34.664236Z",
"structure_string": "K8 Sn8 S32\n1.0\n10.145953 0.000000 0.000000\n0.000000 9.792311 0.000000\n0.000000 5.420766 13.767894\nK Sn S\n8 8 32\ndirect\n0.362519 0.856328 0.796950 K\n0.862519 0.143672 0.703050 K\n0.637481 0.143672 0.203050 K\n0.137481 0.856328 0.296950 K\n0.273833 0.374416 0.594101 K\n0.773833 0.625584 0.905899 K\n0.726167 0.625584 0.405899 K\n0.226167 0.374416 0.094101 K\n0.172719 0.986240 0.983365 Sn\n0.672719 0.013760 0.516635 Sn\n0.827281 0.013760 0.016635 Sn\n0.327281 0.986240 0.483365 Sn\n0.000049 0.811648 0.594450 Sn\n0.500049 0.188352 0.905550 Sn\n0.999951 0.188352 0.405550 Sn\n0.499951 0.811648 0.094450 Sn\n0.275030 0.745026 0.036241 S\n0.775030 0.254974 0.463759 S\n0.724970 0.254974 0.963759 S\n0.224970 0.745026 0.536241 S\n0.041360 0.079864 0.085566 S\n0.541360 0.920136 0.414434 S\n0.958640 0.920136 0.914434 S\n0.458640 0.079864 0.585566 S\n0.899236 0.935361 0.423558 S\n0.399236 0.064639 0.076442 S\n0.100764 0.064639 0.576442 S\n0.600764 0.935361 0.923558 S\n0.066080 0.710063 0.780122 S\n0.566080 0.289937 0.719878 S\n0.933920 0.289937 0.219878 S\n0.433920 0.710063 0.280122 S\n0.271737 0.152576 0.834123 S\n0.771737 0.847424 0.665877 S\n0.728263 0.847424 0.165877 S\n0.228263 0.152576 0.334123 S\n0.142806 0.506479 0.804717 S\n0.642806 0.493521 0.695283 S\n0.857194 0.493521 0.195283 S\n0.357194 0.506479 0.304717 S\n0.343772 0.538741 0.773105 S\n0.843772 0.461259 0.726895 S\n0.656228 0.461259 0.226895 S\n0.156228 0.538741 0.273105 S\n0.440807 0.451198 0.903221 S\n0.940807 0.548802 0.596779 S\n0.559193 0.548802 0.096779 S\n0.059193 0.451198 0.403221 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"Sn",
"S"
],
"chemical_system": "K-S-Sn",
"density": 2.7781984309955483,
"density_atomic": 0.035090994737511524,
"volume": 1367.8723090938493,
"volume_molar": 17.161499139727894,
"formula_full": "K8 Sn8 S32",
"formula_reduced": "KSnS4",
"formula_anonymous": "ABC4",
"energy": -216.72559842,
"energy_per_atom": -4.51511663375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.62959842000004,
"band_gap": 1.4139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.026000Z",
"spacegroup": 14
},
{
"id": "mp-754950",
"created_at": "2022-09-04T14:44:24.048649Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n7.000177 0.000542 -0.811802\n0.000661 7.699417 0.000710\n2.353431 0.000659 5.080695\nLi Mn B O\n4 4 4 12\ndirect\n0.091478 0.061550 0.763445 Li\n0.408352 0.561538 0.736567 Li\n0.591490 0.438549 0.263304 Li\n0.908400 0.938456 0.236499 Li\n0.257066 0.249390 0.143330 Mn\n0.243201 0.749788 0.356681 Mn\n0.756845 0.250455 0.643232 Mn\n0.743069 0.750337 0.856862 Mn\n0.194077 0.372325 0.608566 B\n0.305928 0.872316 0.891427 B\n0.694093 0.127637 0.108418 B\n0.805939 0.627686 0.391560 B\n0.193364 0.987390 0.075343 O\n0.077532 0.250242 0.531177 O\n0.306548 0.487470 0.424464 O\n0.213734 0.371954 0.842821 O\n0.286512 0.872100 0.657084 O\n0.577552 0.249762 0.031007 O\n0.422442 0.750250 0.968949 O\n0.713537 0.127973 0.342904 O\n0.786450 0.627968 0.157190 O\n0.693380 0.512586 0.575713 O\n0.922464 0.749771 0.468965 O\n0.806546 0.012506 0.924491 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.7781756555256902,
"density_atomic": 0.0831757800075527,
"volume": 288.5455357054746,
"volume_molar": 7.2402576320332255,
"formula_full": "Li4 Mn4 B4 O12",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy": -189.36422722,
"energy_per_atom": -7.8901761341666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.44822722,
"band_gap": 2.633,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9997593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.940000Z",
"spacegroup": 14
},
{
"id": "mp-768042",
"created_at": "2022-09-04T14:40:19.757154Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n6.526541 0.000000 0.000000\n0.000000 10.356028 0.000000\n0.000000 5.280341 9.084056\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.257957 0.080158 0.328280 Na\n0.242043 0.080158 0.828280 Na\n0.012835 0.263497 0.491475 Na\n0.487165 0.263497 0.991475 Na\n0.987165 0.736503 0.508525 Na\n0.512835 0.736503 0.008525 Na\n0.742043 0.919842 0.671720 Na\n0.757957 0.919842 0.171720 Na\n0.746595 0.346065 0.685197 Fe\n0.753405 0.346065 0.185197 Fe\n0.253405 0.653935 0.314803 Fe\n0.246595 0.653935 0.814803 Fe\n0.249662 0.424340 0.683057 P\n0.250338 0.424340 0.183057 P\n0.750338 0.575660 0.316943 P\n0.749662 0.575660 0.816943 P\n0.751598 0.065189 0.352055 C\n0.748402 0.065189 0.852055 C\n0.248402 0.934811 0.647945 C\n0.251598 0.934811 0.147945 C\n0.238448 0.075060 0.564946 O\n0.261552 0.075060 0.064946 O\n0.767593 0.129096 0.708314 O\n0.732407 0.129096 0.208314 O\n0.759761 0.158016 0.402579 O\n0.740239 0.158016 0.902579 O\n0.061816 0.325275 0.697852 O\n0.438865 0.323446 0.709652 O\n0.061135 0.323446 0.209652 O\n0.438184 0.325275 0.197852 O\n0.751830 0.431069 0.469583 O\n0.748170 0.431069 0.969583 O\n0.250496 0.468856 0.304712 O\n0.249504 0.468856 0.804712 O\n0.749504 0.531144 0.695288 O\n0.750496 0.531144 0.195288 O\n0.248170 0.568931 0.530417 O\n0.251830 0.568931 0.030417 O\n0.561135 0.676554 0.290348 O\n0.938184 0.674725 0.302148 O\n0.938865 0.676554 0.790348 O\n0.561816 0.674725 0.802148 O\n0.240239 0.841984 0.597421 O\n0.259761 0.841984 0.097421 O\n0.232407 0.870904 0.291686 O\n0.267593 0.870904 0.791686 O\n0.761552 0.924940 0.435054 O\n0.738448 0.924940 0.935054 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.778152856200959,
"density_atomic": 0.07817810658743189,
"volume": 613.9826365111354,
"volume_molar": 7.703103877637444,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.16671492,
"energy_per_atom": -7.274306560833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.90671492,
"band_gap": 2.1563,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0034213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.755000Z",
"spacegroup": 14
},
{
"id": "mp-569991",
"created_at": "2022-09-04T14:39:22.166447Z",
"structure_string": "Na30 Sn2 Ge16 P2\n1.0\n6.474129 -8.823487 0.000000\n6.474129 8.823487 0.000000\n0.000000 0.000000 11.254978\nNa Sn Ge P\n30 2 16 2\ndirect\n0.543078 0.282104 0.383409 Na\n0.232653 0.064252 0.250000 Na\n0.064252 0.232653 0.250000 Na\n0.456922 0.717896 0.883409 Na\n0.803402 0.989131 0.250000 Na\n0.749144 0.749143 0.503057 Na\n0.717896 0.456922 0.883409 Na\n0.320969 0.941802 0.499223 Na\n0.250857 0.250856 0.003057 Na\n0.941802 0.320969 0.499223 Na\n0.679031 0.058198 0.999223 Na\n0.196598 0.010869 0.750000 Na\n0.749144 0.749143 0.996943 Na\n0.010869 0.196598 0.750000 Na\n0.432633 0.432633 0.750000 Na\n0.058198 0.679031 0.500777 Na\n0.058198 0.679031 0.999223 Na\n0.679031 0.058198 0.500777 Na\n0.989131 0.803402 0.250000 Na\n0.282104 0.543078 0.383409 Na\n0.717896 0.456922 0.616591 Na\n0.282104 0.543078 0.116591 Na\n0.767347 0.935748 0.750000 Na\n0.941802 0.320969 0.000777 Na\n0.456922 0.717896 0.616591 Na\n0.250857 0.250856 0.496943 Na\n0.935748 0.767347 0.750000 Na\n0.320969 0.941802 0.000777 Na\n0.543078 0.282104 0.116591 Na\n0.567367 0.567367 0.250000 Na\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.504841 0.011272 0.250000 Ge\n0.196275 0.696694 0.750000 Ge\n0.696694 0.196275 0.750000 Ge\n0.809203 0.517058 0.363759 Ge\n0.482942 0.190797 0.636241 Ge\n0.190797 0.482942 0.636241 Ge\n0.495159 0.988728 0.750000 Ge\n0.190797 0.482942 0.863759 Ge\n0.988728 0.495159 0.750000 Ge\n0.517058 0.809203 0.363759 Ge\n0.482942 0.190797 0.863759 Ge\n0.809203 0.517058 0.136241 Ge\n0.303306 0.803725 0.250000 Ge\n0.011272 0.504841 0.250000 Ge\n0.517058 0.809203 0.136241 Ge\n0.803725 0.303306 0.250000 Ge\n0.343846 0.343846 0.250000 P\n0.656154 0.656154 0.750000 P\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"Sn",
"Ge",
"P"
],
"chemical_system": "Ge-Na-P-Sn",
"density": 2.7781388730643575,
"density_atomic": 0.03888425292945705,
"volume": 1285.8675744834006,
"volume_molar": 15.487351064517645,
"formula_full": "Na30 Sn2 Ge16 P2",
"formula_reduced": "Na15SnGe8P",
"formula_anonymous": "ABC8D15",
"energy": -142.08879497,
"energy_per_atom": -2.8417758994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.08879497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.754000Z",
"spacegroup": 63
},
{
"id": "mp-1021965",
"created_at": "2022-09-04T14:43:05.552844Z",
"structure_string": "Mg12 V2 Ni2\n1.0\n4.795372 0.000000 0.000000\n0.000000 6.103506 0.000000\n0.000000 0.000000 10.434299\nMg V Ni\n12 2 2\ndirect\n0.000000 0.258661 0.090259 Mg\n0.000000 0.741339 0.090259 Mg\n0.000000 0.500000 0.836373 Mg\n0.500000 0.236361 0.913019 Mg\n0.500000 0.763639 0.913019 Mg\n0.500000 0.500000 0.664851 Mg\n0.000000 0.758661 0.590259 Mg\n0.000000 0.241339 0.590259 Mg\n0.000000 0.000000 0.336373 Mg\n0.500000 0.736361 0.413019 Mg\n0.500000 0.263639 0.413019 Mg\n0.500000 0.000000 0.164851 Mg\n0.500000 0.500000 0.173059 V\n0.500000 0.000000 0.673059 V\n0.000000 0.500000 0.319160 Ni\n0.000000 0.000000 0.819160 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Ni"
],
"chemical_system": "Mg-Ni-V",
"density": 2.7780840093699157,
"density_atomic": 0.05239079952921071,
"volume": 305.3971335382872,
"volume_molar": 11.494653286675515,
"formula_full": "Mg12 V2 Ni2",
"formula_reduced": "Mg6VNi",
"formula_anonymous": "ABC6",
"energy": -46.05869679,
"energy_per_atom": -2.878668549375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.05869679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5616816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.767000Z",
"spacegroup": 38
}
]
}