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=-formation_energy&page=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=58",
"results": [
{
"id": "mp-1094849",
"created_at": "2022-09-04T14:43:03.022534Z",
"structure_string": "Mg1 Ga1\n1.0\n3.365722 0.000000 0.000000\n0.000000 3.365722 0.000000\n0.000000 0.000000 3.365722\nMg Ga\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 4.095166572756919,
"density_atomic": 0.05245601213534584,
"volume": 38.127183493088346,
"volume_molar": 11.480363288886325,
"formula_full": "Mg1 Ga1",
"formula_reduced": "MgGa",
"formula_anonymous": "AB",
"energy": -4.88073579,
"energy_per_atom": -2.440367895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.88073579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.903000Z",
"spacegroup": 221
},
{
"id": "mp-1185596",
"created_at": "2022-09-04T14:43:03.408504Z",
"structure_string": "Mg149 Al1\n1.0\n13.786640 -7.959725 -0.000000\n-0.000000 15.919449 0.000000\n-0.000000 0.000000 15.573014\nMg Al\n149 1\ndirect\n0.198046 0.000832 -0.000000 Mg\n0.802786 0.000832 -0.000000 Mg\n0.999168 0.197214 -0.000000 Mg\n0.198046 0.197214 -0.000000 Mg\n0.800342 0.199658 -0.000000 Mg\n0.399316 0.199658 -0.000000 Mg\n0.599886 0.199771 -0.000000 Mg\n0.199322 0.398643 -0.000000 Mg\n0.000066 0.399563 -0.000000 Mg\n0.399497 0.399563 -0.000000 Mg\n0.800229 0.400115 -0.000000 Mg\n0.599886 0.400115 -0.000000 Mg\n0.400103 0.599896 -0.000000 Mg\n0.199793 0.599897 -0.000000 Mg\n0.000066 0.600502 -0.000000 Mg\n0.600437 0.600503 -0.000000 Mg\n0.800342 0.600684 -0.000000 Mg\n0.400103 0.800207 -0.000000 Mg\n0.199322 0.800678 -0.000000 Mg\n0.601357 0.800678 -0.000000 Mg\n0.999168 0.801954 -0.000000 Mg\n0.802786 0.801954 -0.000000 Mg\n0.600437 0.999935 -0.000000 Mg\n0.399497 0.999935 -0.000000 Mg\n0.065744 0.131488 0.164699 Mg\n0.868514 0.934257 0.164699 Mg\n0.065744 0.934257 0.164699 Mg\n0.266136 0.332434 0.166120 Mg\n0.066298 0.332434 0.166120 Mg\n0.667565 0.733864 0.166120 Mg\n0.066298 0.733864 0.166120 Mg\n0.667565 0.933702 0.166120 Mg\n0.266136 0.933702 0.166120 Mg\n0.666666 0.333333 0.166558 Mg\n0.466673 0.533327 0.166379 Mg\n0.066655 0.533327 0.166379 Mg\n0.466673 0.933346 0.166379 Mg\n0.466692 0.133275 0.166470 Mg\n0.666583 0.133275 0.166470 Mg\n0.466692 0.333418 0.166470 Mg\n0.866725 0.333418 0.166470 Mg\n0.866725 0.533308 0.166470 Mg\n0.666583 0.533308 0.166470 Mg\n0.266507 0.533015 0.166518 Mg\n0.466985 0.733493 0.166518 Mg\n0.266507 0.733493 0.166518 Mg\n0.866346 0.133654 0.167081 Mg\n0.267308 0.133654 0.167081 Mg\n0.866346 0.732692 0.167081 Mg\n0.000000 0.000000 0.332907 Mg\n0.199417 0.999841 0.333126 Mg\n0.800424 0.999841 0.333126 Mg\n0.000160 0.199576 0.333126 Mg\n0.199417 0.199577 0.333126 Mg\n0.000160 0.800583 0.333126 Mg\n0.800424 0.800583 0.333126 Mg\n0.199910 0.399820 0.333036 Mg\n0.199910 0.800090 0.333036 Mg\n0.600181 0.800091 0.333036 Mg\n0.600252 0.999971 0.333113 Mg\n0.399719 0.999971 0.333113 Mg\n0.000029 0.399748 0.333113 Mg\n0.399719 0.399748 0.333113 Mg\n0.000029 0.600281 0.333113 Mg\n0.600252 0.600282 0.333113 Mg\n0.600005 0.200010 0.333067 Mg\n0.799990 0.399995 0.333067 Mg\n0.600005 0.399996 0.333067 Mg\n0.399881 0.199940 0.333286 Mg\n0.800059 0.199941 0.333286 Mg\n0.800059 0.600119 0.333286 Mg\n0.399991 0.600008 0.333143 Mg\n0.200018 0.600009 0.333143 Mg\n0.399991 0.799982 0.333143 Mg\n0.066510 0.133019 0.500000 Mg\n0.266355 0.133178 0.500000 Mg\n0.866822 0.133178 0.500000 Mg\n0.466613 0.133167 0.500000 Mg\n0.666554 0.133167 0.500000 Mg\n0.266588 0.333015 0.500000 Mg\n0.066427 0.333015 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466613 0.333446 0.500000 Mg\n0.866833 0.333446 0.500000 Mg\n0.266520 0.533041 0.500000 Mg\n0.066472 0.533235 0.500000 Mg\n0.466765 0.533236 0.500000 Mg\n0.866833 0.533387 0.500000 Mg\n0.666554 0.533387 0.500000 Mg\n0.266520 0.733480 0.500000 Mg\n0.466959 0.733480 0.500000 Mg\n0.666985 0.733412 0.500000 Mg\n0.066427 0.733412 0.500000 Mg\n0.866822 0.733645 0.500000 Mg\n0.466765 0.933528 0.500000 Mg\n0.866981 0.933491 0.500000 Mg\n0.066510 0.933491 0.500000 Mg\n0.266588 0.933573 0.500000 Mg\n0.666985 0.933574 0.500000 Mg\n0.399991 0.600008 0.666857 Mg\n0.200018 0.600009 0.666857 Mg\n0.399991 0.799982 0.666857 Mg\n0.399881 0.199940 0.666714 Mg\n0.800059 0.199941 0.666714 Mg\n0.800059 0.600119 0.666714 Mg\n0.600005 0.200010 0.666933 Mg\n0.799990 0.399995 0.666933 Mg\n0.600005 0.399996 0.666933 Mg\n0.600252 0.999971 0.666887 Mg\n0.399719 0.999971 0.666887 Mg\n0.000029 0.399748 0.666887 Mg\n0.399719 0.399748 0.666887 Mg\n0.000029 0.600281 0.666887 Mg\n0.600252 0.600282 0.666887 Mg\n0.199910 0.399820 0.666964 Mg\n0.199910 0.800090 0.666964 Mg\n0.600181 0.800091 0.666964 Mg\n0.199417 0.999841 0.666875 Mg\n0.800424 0.999841 0.666875 Mg\n0.000160 0.199576 0.666875 Mg\n0.199417 0.199577 0.666875 Mg\n0.000160 0.800583 0.666875 Mg\n0.800424 0.800583 0.666875 Mg\n0.000000 0.000000 0.667093 Mg\n0.866346 0.133654 0.832919 Mg\n0.267308 0.133654 0.832919 Mg\n0.866346 0.732692 0.832919 Mg\n0.266507 0.533015 0.833481 Mg\n0.466985 0.733493 0.833481 Mg\n0.266507 0.733493 0.833481 Mg\n0.466692 0.133275 0.833530 Mg\n0.666583 0.133275 0.833530 Mg\n0.466692 0.333418 0.833530 Mg\n0.866725 0.333418 0.833530 Mg\n0.866725 0.533308 0.833530 Mg\n0.666583 0.533308 0.833530 Mg\n0.466673 0.533327 0.833620 Mg\n0.066655 0.533327 0.833620 Mg\n0.466673 0.933346 0.833620 Mg\n0.666666 0.333333 0.833443 Mg\n0.266136 0.332434 0.833880 Mg\n0.066298 0.332434 0.833880 Mg\n0.667565 0.733864 0.833880 Mg\n0.066298 0.733864 0.833880 Mg\n0.667565 0.933702 0.833880 Mg\n0.266136 0.933702 0.833880 Mg\n0.065744 0.131488 0.835301 Mg\n0.868514 0.934257 0.835301 Mg\n0.065744 0.934257 0.835301 Mg\n0.000000 0.000000 -0.000000 Al\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 1.7725380318731279,
"density_atomic": 0.04388661833182324,
"volume": 3417.8983412634325,
"volume_molar": 13.722043276305937,
"formula_full": "Mg149 Al1",
"formula_reduced": "Mg149Al",
"formula_anonymous": "AB149",
"energy": -246.27247998,
"energy_per_atom": -1.6418165332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.27247998,
"band_gap": 0.4983999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.552000Z",
"spacegroup": 187
},
{
"id": "mp-1215876",
"created_at": "2022-09-04T14:43:02.930681Z",
"structure_string": "Yb6 P19 Rh30\n1.0\n7.802971 -13.515143 0.000000\n7.802971 13.515143 0.000000\n0.000000 0.000000 3.813225\nYb P Rh\n6 19 30\ndirect\n0.096774 0.702896 0.250084 Yb\n0.606123 0.903226 0.250084 Yb\n0.297104 0.393877 0.250084 Yb\n0.903445 0.296761 0.750166 Yb\n0.393316 0.096555 0.750166 Yb\n0.703239 0.606684 0.750166 Yb\n0.371426 0.939043 0.249451 P\n0.567617 0.628574 0.249451 P\n0.060957 0.432383 0.249451 P\n0.628792 0.061064 0.750232 P\n0.432273 0.371208 0.750232 P\n0.938936 0.567727 0.750232 P\n0.769325 0.317230 0.250274 P\n0.547905 0.230675 0.250274 P\n0.682770 0.452095 0.250274 P\n0.230923 0.682793 0.749705 P\n0.451870 0.769077 0.749705 P\n0.317207 0.548130 0.749705 P\n0.257432 0.116224 0.247271 P\n0.858791 0.742568 0.247271 P\n0.883776 0.141209 0.247271 P\n0.742812 0.883036 0.751808 P\n0.140224 0.257188 0.751808 P\n0.116964 0.859776 0.751808 P\n0.000000 0.000000 0.418802 P\n0.230183 0.953084 0.247432 Rh\n0.722901 0.769817 0.247432 Rh\n0.046916 0.277099 0.247432 Rh\n0.769094 0.046904 0.751824 Rh\n0.277811 0.230906 0.751824 Rh\n0.953096 0.722189 0.751824 Rh\n0.223596 0.571401 0.249666 Rh\n0.347805 0.776404 0.249666 Rh\n0.428599 0.652195 0.249666 Rh\n0.775837 0.427820 0.750722 Rh\n0.651984 0.224163 0.750722 Rh\n0.572180 0.348016 0.750722 Rh\n0.925782 0.460564 0.250920 Rh\n0.534781 0.074218 0.250920 Rh\n0.539436 0.465219 0.250920 Rh\n0.074187 0.539847 0.748986 Rh\n0.465659 0.925813 0.748986 Rh\n0.460153 0.534341 0.748986 Rh\n0.023837 0.871864 0.251541 Rh\n0.848027 0.976163 0.251541 Rh\n0.128136 0.151973 0.251541 Rh\n0.976282 0.124868 0.745324 Rh\n0.148586 0.023718 0.745324 Rh\n0.875132 0.851414 0.745324 Rh\n0.415629 0.259400 0.250147 Rh\n0.843771 0.584371 0.250147 Rh\n0.740600 0.156229 0.250147 Rh\n0.584264 0.740493 0.749846 Rh\n0.156229 0.415736 0.749846 Rh\n0.259507 0.843771 0.749846 Rh\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Yb",
"P",
"Rh"
],
"chemical_system": "P-Rh-Yb",
"density": 9.73255785692839,
"density_atomic": 0.0683848067726488,
"volume": 804.2722147750194,
"volume_molar": 8.806255430422034,
"formula_full": "Yb6 P19 Rh30",
"formula_reduced": "Yb6P19Rh30",
"formula_anonymous": "A6B19C30",
"energy": -384.65338316,
"energy_per_atom": -6.9936978756363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.65338316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3289384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.718000Z",
"spacegroup": 143
},
{
"id": "mp-1189485",
"created_at": "2022-09-04T14:43:02.939461Z",
"structure_string": "U4 Ge8 Rh4\n1.0\n-4.338130 0.000000 0.000000\n0.000000 0.000000 -8.793616\n2.169065 -7.992943 4.396808\nU Ge Rh\n4 8 4\ndirect\n0.000000 0.263314 0.000000 U\n0.000000 0.736686 0.000000 U\n0.795199 0.295199 0.590398 U\n0.204801 0.704801 0.409602 U\n0.424150 0.924150 0.848301 Ge\n0.575850 0.075850 0.151699 Ge\n0.423998 0.423998 0.847997 Ge\n0.576002 0.576002 0.152003 Ge\n0.198323 0.044930 0.396646 Ge\n0.801677 0.955070 0.603354 Ge\n0.198323 0.351715 0.396646 Ge\n0.801677 0.648285 0.603354 Ge\n0.353388 0.102055 0.706776 Rh\n0.646612 0.897945 0.293224 Rh\n0.353388 0.604721 0.706776 Rh\n0.646612 0.395279 0.293224 Rh\n",
"nsites": 16,
"nelements": 3,
"elements": [
"U",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-U",
"density": 10.591565093087727,
"density_atomic": 0.05247388359495076,
"volume": 304.9135856515789,
"volume_molar": 11.476453327688278,
"formula_full": "U4 Ge8 Rh4",
"formula_reduced": "UGe2Rh",
"formula_anonymous": "ABC2",
"energy": -118.98441428,
"energy_per_atom": -7.4365258925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.98441428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2575532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.408000Z",
"spacegroup": 71
},
{
"id": "mp-707208",
"created_at": "2022-09-04T14:43:02.940174Z",
"structure_string": "H32 C8 Se4 S8 N16 Cl8\n1.0\n16.759841 0.000000 0.000000\n0.000000 8.203486 0.000000\n0.000000 4.174214 7.597652\nH C Se S N Cl\n32 8 4 8 16 8\ndirect\n0.614112 0.769595 0.533351 H\n0.114112 0.230405 0.966649 H\n0.385888 0.230405 0.466649 H\n0.885888 0.769595 0.033351 H\n0.516827 0.733357 0.486777 H\n0.016827 0.266643 0.013223 H\n0.483173 0.266643 0.513223 H\n0.983173 0.733357 0.986777 H\n0.639867 0.782540 0.806923 H\n0.139867 0.217460 0.693077 H\n0.360133 0.217460 0.193077 H\n0.860133 0.782540 0.306923 H\n0.558343 0.752865 0.945098 H\n0.058343 0.247135 0.554902 H\n0.441657 0.247135 0.054902 H\n0.941657 0.752865 0.445098 H\n0.103775 0.960171 0.486492 H\n0.603775 0.039829 0.013508 H\n0.896225 0.039829 0.513508 H\n0.396225 0.960171 0.986492 H\n0.182011 0.088015 0.341267 H\n0.682011 0.911985 0.158733 H\n0.817989 0.911985 0.658733 H\n0.317989 0.088015 0.841267 H\n0.126367 0.653477 0.701766 H\n0.626367 0.346523 0.798234 H\n0.873633 0.346523 0.298234 H\n0.373633 0.653477 0.201766 H\n0.221354 0.548737 0.720634 H\n0.721354 0.451263 0.779366 H\n0.778646 0.451263 0.279366 H\n0.278646 0.548737 0.220634 H\n0.530560 0.742829 0.718933 C\n0.030560 0.257171 0.781067 C\n0.469440 0.257171 0.281067 C\n0.969440 0.742829 0.218933 C\n0.209320 0.820379 0.528077 C\n0.709320 0.179621 0.971923 C\n0.790680 0.179621 0.471923 C\n0.290680 0.820379 0.028077 C\n0.372456 0.589625 0.627756 Se\n0.872456 0.410375 0.872244 Se\n0.627544 0.410375 0.372244 Se\n0.127544 0.589625 0.127756 Se\n0.431134 0.695429 0.793087 S\n0.931134 0.304571 0.706913 S\n0.568866 0.304571 0.206913 S\n0.068866 0.695429 0.293087 S\n0.306339 0.848215 0.441747 S\n0.806339 0.151785 0.058253 S\n0.693661 0.151785 0.558253 S\n0.193661 0.848215 0.941747 S\n0.554520 0.754199 0.568689 N\n0.054520 0.245801 0.931311 N\n0.445480 0.245801 0.431311 N\n0.945480 0.754199 0.068689 N\n0.579177 0.765863 0.827611 N\n0.079177 0.234137 0.672389 N\n0.420823 0.234137 0.172389 N\n0.920823 0.765863 0.327611 N\n0.162558 0.968624 0.449482 N\n0.662558 0.031376 0.050518 N\n0.837442 0.031376 0.550518 N\n0.337442 0.968624 0.949482 N\n0.184315 0.661067 0.658729 N\n0.684315 0.338933 0.841271 N\n0.815685 0.338933 0.341271 N\n0.315685 0.661067 0.158729 N\n0.496696 0.254942 0.808172 Cl\n0.996696 0.745058 0.691828 Cl\n0.503304 0.745058 0.191828 Cl\n0.003304 0.254942 0.308172 Cl\n0.269184 0.291650 0.559847 Cl\n0.769184 0.708350 0.940153 Cl\n0.730816 0.708350 0.440153 Cl\n0.230816 0.291650 0.059847 Cl\n",
"nsites": 76,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.9209814858978667,
"density_atomic": 0.07275550498317138,
"volume": 1044.5944951873962,
"volume_molar": 8.27723037781532,
"formula_full": "H32 C8 Se4 S8 N16 Cl8",
"formula_reduced": "H8C2SeS2(N2Cl)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -414.57654054,
"energy_per_atom": -5.454954480789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.86454054,
"band_gap": 2.7415,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.072000Z",
"spacegroup": 14
},
{
"id": "mp-1100154",
"created_at": "2022-09-04T14:43:02.959380Z",
"structure_string": "Rb1 Mg6 Ga1\n1.0\n3.483589 -5.775544 0.000000\n3.483589 5.775544 0.000000\n0.000000 0.000000 5.261182\nRb Mg Ga\n1 6 1\ndirect\n0.835052 0.164948 0.500000 Rb\n0.336868 0.175978 0.500000 Mg\n0.824022 0.663132 0.500000 Mg\n0.190441 0.357173 0.000000 Mg\n0.642827 0.809559 0.000000 Mg\n0.652409 0.347591 0.000000 Mg\n0.165262 0.834738 0.000000 Mg\n0.353123 0.646877 0.500000 Ga\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Rb",
"density": 2.361089633850614,
"density_atomic": 0.03778825682993063,
"volume": 211.7059814641544,
"volume_molar": 15.93654025138861,
"formula_full": "Rb1 Mg6 Ga1",
"formula_reduced": "RbMg6Ga",
"formula_anonymous": "ABC6",
"energy": -12.01760388,
"energy_per_atom": -1.502200485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.01760388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.121000Z",
"spacegroup": 38
},
{
"id": "mp-1209633",
"created_at": "2022-09-04T14:43:03.001945Z",
"structure_string": "Rb8 Ti8 P12 O48\n1.0\n10.086295 0.000000 0.000000\n0.000000 10.086295 0.000000\n0.000000 0.000000 10.086295\nRb Ti P O\n8 8 12 48\ndirect\n0.042291 0.042291 0.042291 Rb\n0.457709 0.957709 0.542291 Rb\n0.957709 0.542291 0.457709 Rb\n0.542291 0.457709 0.957709 Rb\n0.820259 0.820259 0.820259 Rb\n0.679741 0.179741 0.320259 Rb\n0.179741 0.320259 0.679741 Rb\n0.320259 0.679741 0.179741 Rb\n0.607593 0.607593 0.607593 Ti\n0.892407 0.392407 0.107593 Ti\n0.392407 0.107593 0.892407 Ti\n0.107593 0.892407 0.392407 Ti\n0.336288 0.336288 0.336288 Ti\n0.163712 0.663712 0.836288 Ti\n0.663712 0.836288 0.163712 Ti\n0.836288 0.163712 0.663712 Ti\n0.020906 0.207037 0.375608 P\n0.479094 0.792963 0.875608 P\n0.979094 0.707037 0.124392 P\n0.375608 0.020906 0.207037 P\n0.520906 0.292963 0.624392 P\n0.875608 0.479094 0.792963 P\n0.124392 0.979094 0.707037 P\n0.624392 0.520906 0.292963 P\n0.207037 0.375608 0.020906 P\n0.707037 0.124392 0.979094 P\n0.292963 0.624392 0.520906 P\n0.792963 0.875608 0.479094 P\n0.017045 0.059042 0.334301 O\n0.482955 0.940958 0.834301 O\n0.982955 0.559042 0.165699 O\n0.334301 0.017045 0.059042 O\n0.517045 0.440958 0.665699 O\n0.834301 0.482955 0.940958 O\n0.165699 0.982955 0.559042 O\n0.665699 0.517045 0.440958 O\n0.059042 0.334301 0.017045 O\n0.559042 0.165699 0.982955 O\n0.440958 0.665699 0.517045 O\n0.940958 0.834301 0.482955 O\n0.164394 0.256231 0.397552 O\n0.335606 0.743769 0.897552 O\n0.835606 0.756231 0.102448 O\n0.397552 0.164394 0.256231 O\n0.664394 0.243769 0.602448 O\n0.897552 0.335606 0.743769 O\n0.102448 0.835606 0.756231 O\n0.602448 0.664394 0.243769 O\n0.256231 0.397552 0.164394 O\n0.756231 0.102448 0.835606 O\n0.243769 0.602448 0.664394 O\n0.743769 0.897552 0.335606 O\n0.270651 0.495337 0.440128 O\n0.229349 0.504663 0.940128 O\n0.729349 0.995337 0.059872 O\n0.440128 0.270651 0.495337 O\n0.770651 0.004663 0.559872 O\n0.940128 0.229349 0.504663 O\n0.059872 0.729349 0.995337 O\n0.559872 0.770651 0.004663 O\n0.495337 0.440128 0.270651 O\n0.995337 0.059872 0.729349 O\n0.004663 0.559872 0.770651 O\n0.504663 0.940128 0.229349 O\n0.047359 0.790597 0.233844 O\n0.452641 0.209403 0.733844 O\n0.952641 0.290597 0.266156 O\n0.233844 0.047359 0.790597 O\n0.547359 0.709403 0.766156 O\n0.733844 0.452641 0.209403 O\n0.266156 0.952641 0.290597 O\n0.766156 0.547359 0.709403 O\n0.790597 0.233844 0.047359 O\n0.290597 0.266156 0.952641 O\n0.709403 0.766156 0.547359 O\n0.209403 0.733844 0.452641 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti",
"density": 3.5704709445063125,
"density_atomic": 0.07406594938342997,
"volume": 1026.1125474346882,
"volume_molar": 8.130781837176142,
"formula_full": "Rb8 Ti8 P12 O48",
"formula_reduced": "Rb2Ti2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -598.54886327,
"energy_per_atom": -7.875642937763158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.57286327,
"band_gap": 0.0179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0026636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.844000Z",
"spacegroup": 198
},
{
"id": "mp-756318",
"created_at": "2022-09-04T14:43:03.008983Z",
"structure_string": "Al4 Co2 Cl16\n1.0\n4.014384 6.986535 0.000000\n-4.014384 6.986535 0.000000\n0.000000 0.677427 11.638866\nAl Co Cl\n4 2 16\ndirect\n0.838648 0.323320 0.444699 Al\n0.676680 0.161352 0.055301 Al\n0.323320 0.838648 0.944699 Al\n0.161352 0.676680 0.555301 Al\n0.001876 0.998124 0.750000 Co\n0.998124 0.001876 0.250000 Co\n0.838269 0.875804 0.137774 Cl\n0.875804 0.838269 0.637774 Cl\n0.689765 0.616626 0.398266 Cl\n0.840338 0.285379 0.118310 Cl\n0.853404 0.299877 0.632260 Cl\n0.616626 0.689765 0.898266 Cl\n0.714621 0.159662 0.381690 Cl\n0.700123 0.146596 0.867740 Cl\n0.299877 0.853404 0.132260 Cl\n0.285379 0.840338 0.618310 Cl\n0.383374 0.310235 0.101734 Cl\n0.146596 0.700123 0.367740 Cl\n0.159662 0.714621 0.881690 Cl\n0.310235 0.383374 0.601734 Cl\n0.124196 0.161731 0.362226 Cl\n0.161731 0.124196 0.862226 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Co",
"Cl"
],
"chemical_system": "Al-Cl-Co",
"density": 2.017079766258234,
"density_atomic": 0.0336977780094141,
"volume": 652.8620371899267,
"volume_molar": 17.871032203718606,
"formula_full": "Al4 Co2 Cl16",
"formula_reduced": "Al2CoCl8",
"formula_anonymous": "AB2C8",
"energy": -96.20833902,
"energy_per_atom": -4.373106319090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.38433902,
"band_gap": 0.3186,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.956000Z",
"spacegroup": 15
},
{
"id": "mp-768945",
"created_at": "2022-09-04T14:43:03.620138Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n1.487363 4.945904 0.000000\n-1.487363 4.945904 0.000000\n0.000000 0.892362 5.074494\nLi Cr Fe O\n2 1 1 4\ndirect\n0.749224 0.749224 0.251244 Li\n0.250776 0.250776 0.748756 Li\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Fe\n0.114271 0.114271 0.130189 O\n0.885729 0.885729 0.869811 O\n0.612810 0.612810 0.627649 O\n0.387190 0.387190 0.372351 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.130703420075587,
"density_atomic": 0.10715306346403002,
"volume": 74.65955467232631,
"volume_molar": 5.620129341445809,
"formula_full": "Li2 Cr1 Fe1 O4",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -59.09536698,
"energy_per_atom": -7.3869208725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.09236698,
"band_gap": 1.4074000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0002331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.676000Z",
"spacegroup": 12
},
{
"id": "mp-649253",
"created_at": "2022-09-04T14:43:02.959270Z",
"structure_string": "Nb4 Cl4 F32\n1.0\n5.879416 0.000000 0.000000\n0.000000 10.104261 0.000000\n0.000000 0.000000 10.681093\nNb Cl F\n4 4 32\ndirect\n0.602187 0.000000 0.750000 Nb\n0.397813 0.500000 0.750000 Nb\n0.602187 0.500000 0.250000 Nb\n0.397813 0.000000 0.250000 Nb\n0.000000 0.750000 0.037996 Cl\n0.000000 0.750000 0.537996 Cl\n0.000000 0.250000 0.962004 Cl\n0.000000 0.250000 0.462004 Cl\n0.111661 0.848915 0.934495 F\n0.888339 0.348915 0.565505 F\n0.621745 0.114122 0.317878 F\n0.378255 0.885878 0.682122 F\n0.378255 0.114122 0.817878 F\n0.146543 0.614525 0.677138 F\n0.628120 0.103495 0.600246 F\n0.853457 0.614525 0.177138 F\n0.621745 0.385878 0.817878 F\n0.628120 0.396505 0.100246 F\n0.853457 0.114525 0.822862 F\n0.628120 0.603495 0.399754 F\n0.621745 0.885878 0.182122 F\n0.146543 0.385475 0.822862 F\n0.853457 0.885475 0.677138 F\n0.888339 0.151085 0.065505 F\n0.371880 0.603495 0.899754 F\n0.111661 0.151085 0.565505 F\n0.378255 0.614122 0.182122 F\n0.111661 0.651085 0.434495 F\n0.371880 0.103495 0.100246 F\n0.371880 0.896505 0.399754 F\n0.853457 0.385475 0.322862 F\n0.378255 0.385878 0.317878 F\n0.888339 0.651085 0.934495 F\n0.111661 0.348915 0.065505 F\n0.888339 0.848915 0.434495 F\n0.146543 0.114525 0.322862 F\n0.628120 0.896505 0.899754 F\n0.621745 0.614122 0.682122 F\n0.146543 0.885475 0.177138 F\n0.371880 0.396505 0.600246 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Nb",
"density": 2.934606996776289,
"density_atomic": 0.06303845333940067,
"volume": 634.5333345131259,
"volume_molar": 9.553122643375525,
"formula_full": "Nb4 Cl4 F32",
"formula_reduced": "NbClF8",
"formula_anonymous": "ABC8",
"energy": -204.98456954,
"energy_per_atom": -5.1246142384999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.20056954,
"band_gap": 3.1157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.235000Z",
"spacegroup": 54
},
{
"id": "mp-1569694",
"created_at": "2022-09-04T14:43:02.969382Z",
"structure_string": "Na12 Ni2 O8\n1.0\n7.649174 0.001789 -0.022785\n-3.823039 6.620831 0.045258\n-0.017280 0.029641 5.920913\nNa Ni O\n12 2 8\ndirect\n0.141397 0.859684 0.967049 Na\n0.078200 0.537651 0.634754 Na\n0.142019 0.283177 0.967281 Na\n0.464667 0.927392 0.635656 Na\n0.460579 0.538545 0.632488 Na\n0.284208 0.142245 0.467886 Na\n0.715773 0.858003 0.967925 Na\n0.535318 0.462756 0.135584 Na\n0.539441 0.078010 0.132431 Na\n0.858579 0.718257 0.467018 Na\n0.921740 0.459420 0.134655 Na\n0.858005 0.141154 0.467227 Na\n0.332190 0.668087 0.239425 Ni\n0.667803 0.335880 0.739430 Ni\n0.188485 0.810688 0.363034 O\n0.189549 0.379405 0.355357 O\n0.336569 0.662265 0.904851 O\n0.619925 0.809623 0.356030 O\n0.380102 0.189779 0.856176 O\n0.811449 0.622076 0.863123 O\n0.663513 0.325789 0.404797 O\n0.810491 0.189917 0.855421 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 2.8863127328549756,
"density_atomic": 0.07336065652715038,
"volume": 299.8882649292802,
"volume_molar": 8.208951562164986,
"formula_full": "Na12 Ni2 O8",
"formula_reduced": "Na6NiO4",
"formula_anonymous": "AB4C6",
"energy": -97.59622519,
"energy_per_atom": -4.436192054090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.01822519,
"band_gap": 1.2599,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9993848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.482000Z",
"spacegroup": 9
},
{
"id": "mp-1219096",
"created_at": "2022-09-04T14:42:59.762732Z",
"structure_string": "Sm8 Sb3 O8\n1.0\n1.933851 6.851794 0.000000\n-1.933851 6.851794 0.000000\n0.000000 4.595940 14.766224\nSm Sb O\n8 3 8\ndirect\n0.717288 0.721426 0.911563 Sm\n0.278574 0.282712 0.088437 Sm\n0.642886 0.642696 0.569447 Sm\n0.357304 0.357114 0.430553 Sm\n0.876438 0.876569 0.653734 Sm\n0.123431 0.123562 0.346266 Sm\n0.455323 0.455463 0.831656 Sm\n0.544537 0.544677 0.168344 Sm\n0.173107 0.170108 0.732849 Sb\n0.829892 0.826893 0.267151 Sb\n0.964339 0.035661 0.000000 Sb\n0.469229 0.469064 0.632747 O\n0.530936 0.530771 0.367253 O\n0.880328 0.884593 0.799758 O\n0.115407 0.119672 0.200242 O\n0.165174 0.164610 0.485938 O\n0.835390 0.834826 0.514062 O\n0.292634 0.300218 0.933985 O\n0.699782 0.707366 0.066015 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sm",
"density": 7.197603703310639,
"density_atomic": 0.048554204849252464,
"volume": 391.3152333353992,
"volume_molar": 12.402923245673781,
"formula_full": "Sm8 Sb3 O8",
"formula_reduced": "Sm8Sb3O8",
"formula_anonymous": "A3B8C8",
"energy": -148.15038556,
"energy_per_atom": -7.79738871368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.07838556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.121000Z",
"spacegroup": 5
}
]
}