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=-total_magnetization&page=12089",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12087",
"results": [
{
"id": "mp-1196017",
"created_at": "2022-09-04T14:42:59.622362Z",
"structure_string": "H80 C16 N48\n1.0\n8.504077 0.000000 0.000000\n0.000000 9.208205 0.000000\n0.000000 0.000000 16.852790\nH C N\n80 16 48\ndirect\n0.646580 0.603224 0.140274 H\n0.146580 0.896776 0.859726 H\n0.353420 0.103224 0.359726 H\n0.853420 0.396776 0.640274 H\n0.353420 0.396776 0.859726 H\n0.853420 0.103224 0.140274 H\n0.646580 0.896776 0.640274 H\n0.146580 0.603224 0.359726 H\n0.384345 0.695825 0.137718 H\n0.884345 0.804175 0.862282 H\n0.615655 0.195825 0.362282 H\n0.115655 0.304175 0.637718 H\n0.615655 0.304175 0.862282 H\n0.115655 0.195825 0.137718 H\n0.384345 0.804175 0.637718 H\n0.884345 0.695825 0.362282 H\n0.259764 0.620936 0.206013 H\n0.759764 0.879064 0.793987 H\n0.740236 0.120936 0.293987 H\n0.240236 0.379064 0.706013 H\n0.740236 0.379064 0.793987 H\n0.240236 0.120936 0.206013 H\n0.259764 0.879064 0.706013 H\n0.759764 0.620936 0.293987 H\n0.309736 0.427945 0.274974 H\n0.809736 0.072055 0.725026 H\n0.690264 0.927945 0.225026 H\n0.190264 0.572055 0.774974 H\n0.690264 0.572055 0.725026 H\n0.190264 0.927945 0.274974 H\n0.309736 0.072055 0.774974 H\n0.809736 0.427945 0.225026 H\n0.488510 0.333830 0.266368 H\n0.988510 0.166170 0.733632 H\n0.511490 0.833830 0.233632 H\n0.011490 0.666170 0.766368 H\n0.511490 0.666170 0.733632 H\n0.011490 0.833830 0.266368 H\n0.488510 0.166170 0.766368 H\n0.988510 0.333830 0.233632 H\n0.478916 0.283861 0.615263 H\n0.978916 0.216139 0.384737 H\n0.521084 0.783861 0.884737 H\n0.021084 0.716139 0.115263 H\n0.521084 0.716139 0.384737 H\n0.021084 0.783861 0.615263 H\n0.478916 0.216139 0.115263 H\n0.978916 0.283861 0.884737 H\n0.699013 0.141767 0.599591 H\n0.199013 0.358233 0.400409 H\n0.300987 0.641767 0.900409 H\n0.800987 0.858233 0.099591 H\n0.300987 0.858233 0.400409 H\n0.800987 0.641767 0.599591 H\n0.699013 0.358233 0.099591 H\n0.199013 0.141767 0.900409 H\n0.824443 0.184966 0.519717 H\n0.324443 0.315034 0.480283 H\n0.175557 0.684966 0.980283 H\n0.675557 0.815034 0.019717 H\n0.175557 0.815034 0.480283 H\n0.675557 0.684966 0.519717 H\n0.824443 0.315034 0.019717 H\n0.324443 0.184966 0.980283 H\n0.771677 0.368795 0.440204 H\n0.271677 0.131205 0.559796 H\n0.228323 0.868795 0.059796 H\n0.728323 0.631205 0.940204 H\n0.228323 0.631205 0.559796 H\n0.728323 0.868795 0.440204 H\n0.771677 0.131205 0.940204 H\n0.271677 0.368795 0.059796 H\n0.601650 0.468730 0.444124 H\n0.101650 0.031270 0.555876 H\n0.398350 0.968730 0.055876 H\n0.898350 0.531270 0.944124 H\n0.398350 0.531270 0.555876 H\n0.898350 0.968730 0.444124 H\n0.601650 0.031270 0.944124 H\n0.101650 0.468730 0.055876 H\n0.474080 0.519117 0.199930 C\n0.974080 0.980883 0.800070 C\n0.525920 0.019117 0.300070 C\n0.025920 0.480883 0.699930 C\n0.525920 0.480883 0.800070 C\n0.025920 0.019117 0.199930 C\n0.474080 0.980883 0.699930 C\n0.974080 0.519117 0.300070 C\n0.622916 0.306987 0.527819 C\n0.122916 0.193013 0.472181 C\n0.377084 0.806987 0.972181 C\n0.877084 0.693013 0.027819 C\n0.377084 0.693013 0.472181 C\n0.877084 0.806987 0.527819 C\n0.622916 0.193013 0.027819 C\n0.122916 0.306987 0.972181 C\n0.618629 0.512748 0.172964 N\n0.118629 0.987252 0.827036 N\n0.381371 0.012748 0.327036 N\n0.881371 0.487252 0.672964 N\n0.381371 0.487252 0.827036 N\n0.881371 0.012748 0.172964 N\n0.618629 0.987252 0.672964 N\n0.118629 0.512748 0.327036 N\n0.372900 0.635037 0.188128 N\n0.872900 0.864963 0.811872 N\n0.627100 0.135037 0.311872 N\n0.127100 0.364963 0.688128 N\n0.627100 0.364963 0.811872 N\n0.127100 0.135037 0.188128 N\n0.372900 0.864963 0.688128 N\n0.872900 0.635037 0.311872 N\n0.411996 0.408188 0.243691 N\n0.911996 0.091812 0.756309 N\n0.588004 0.908188 0.256309 N\n0.088004 0.591812 0.743691 N\n0.588004 0.591812 0.756309 N\n0.088004 0.908188 0.243691 N\n0.411996 0.091812 0.743691 N\n0.911996 0.408188 0.256309 N\n0.487434 0.336872 0.562093 N\n0.987434 0.163128 0.437907 N\n0.512566 0.836872 0.937907 N\n0.012566 0.663128 0.062093 N\n0.512566 0.663128 0.437907 N\n0.012566 0.836872 0.562093 N\n0.487434 0.163128 0.062093 N\n0.987434 0.336872 0.937907 N\n0.735095 0.216398 0.557761 N\n0.235095 0.283602 0.442239 N\n0.264905 0.716398 0.942239 N\n0.764905 0.783602 0.057761 N\n0.264905 0.783602 0.442239 N\n0.764905 0.716398 0.557761 N\n0.735095 0.283602 0.057761 N\n0.235095 0.216398 0.942239 N\n0.655926 0.369887 0.455165 N\n0.155926 0.130113 0.544835 N\n0.344074 0.869887 0.044835 N\n0.844074 0.630113 0.955165 N\n0.344074 0.630113 0.544835 N\n0.844074 0.869887 0.455165 N\n0.655926 0.130113 0.955165 N\n0.155926 0.369887 0.044835 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.1892297217778591,
"density_atomic": 0.1091160207666628,
"volume": 1319.6962186509186,
"volume_molar": 5.519025270246923,
"formula_full": "H80 C16 N48",
"formula_reduced": "H5CN3",
"formula_anonymous": "AB3C5",
"energy": -870.4657263199999,
"energy_per_atom": -6.044900877222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -853.13772632,
"band_gap": 4.4276,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.662000Z",
"spacegroup": 61
},
{
"id": "mp-1568351",
"created_at": "2022-09-04T14:42:53.267568Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n4.461791 4.144796 -4.516341\n-8.861797 0.000239 -4.363556\n-4.461949 4.144821 4.516205\nLi Cr P O\n4 4 8 28\ndirect\n0.925604 0.250001 0.925590 Li\n0.425561 0.750007 0.425633 Li\n0.074316 0.749997 0.074270 Li\n0.574270 0.249973 0.574337 Li\n0.683389 0.499951 0.183399 Cr\n0.817071 0.000018 0.316738 Cr\n0.183260 0.999903 0.683401 Cr\n0.316894 0.500027 0.816820 Cr\n0.220640 0.026824 0.279329 P\n0.720651 0.526834 0.779371 P\n0.279320 0.473187 0.220648 P\n0.779284 0.973168 0.720568 P\n0.972905 0.694453 0.527163 P\n0.472899 0.194453 0.027098 P\n0.527168 0.805552 0.972912 P\n0.027146 0.305552 0.472932 P\n0.264711 0.618574 0.235256 O\n0.764719 0.118563 0.735219 O\n0.235146 0.881418 0.264647 O\n0.735215 0.381436 0.764680 O\n0.841739 0.647595 0.658463 O\n0.341596 0.147560 0.158286 O\n0.658232 0.852434 0.841499 O\n0.158253 0.352433 0.341594 O\n0.498021 0.638484 0.002096 O\n0.998072 0.138466 0.502127 O\n0.002004 0.861553 0.497935 O\n0.502003 0.361539 0.997934 O\n0.176376 0.435269 0.011431 O\n0.676441 0.935250 0.511353 O\n0.511443 0.564799 0.676496 O\n0.011453 0.064794 0.176422 O\n0.323484 0.064717 0.488552 O\n0.823537 0.564724 0.988591 O\n0.988467 0.935180 0.823536 O\n0.488513 0.435221 0.323555 O\n0.329939 0.851471 0.865756 O\n0.829964 0.351528 0.365722 O\n0.170088 0.648527 0.634332 O\n0.670116 0.148496 0.134268 O\n0.365586 0.148434 0.829941 O\n0.865607 0.648370 0.329994 O\n0.134380 0.351612 0.670058 O\n0.634519 0.851653 0.170052 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1365315773634292,
"density_atomic": 0.0892195993681049,
"volume": 493.16518244453755,
"volume_molar": 6.749795787754741,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.08209909000004,
"energy_per_atom": -7.82004770659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.85009909,
"band_gap": 3.0234,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.943000Z",
"spacegroup": 12
},
{
"id": "mp-721180",
"created_at": "2022-09-04T14:43:06.058054Z",
"structure_string": "U4 H56 N16 O32\n1.0\n6.503606 0.000000 0.000000\n0.000000 11.117102 0.000000\n0.000000 0.000000 12.440449\nU H N O\n4 56 16 32\ndirect\n0.500000 0.500000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.242595 0.651609 0.258290 H\n0.757405 0.151609 0.241710 H\n0.257405 0.348391 0.758290 H\n0.742595 0.848391 0.741710 H\n0.757405 0.348391 0.741710 H\n0.242595 0.848391 0.758290 H\n0.742595 0.651609 0.241710 H\n0.257405 0.151609 0.258290 H\n0.361130 0.719987 0.159981 H\n0.638870 0.219987 0.340019 H\n0.138870 0.280013 0.659981 H\n0.861130 0.780013 0.840019 H\n0.638870 0.280013 0.840019 H\n0.361130 0.780013 0.659981 H\n0.861130 0.719987 0.340019 H\n0.138870 0.219987 0.159981 H\n0.533963 0.748064 0.893655 H\n0.466037 0.248064 0.606345 H\n0.966037 0.251936 0.393655 H\n0.033963 0.751936 0.106345 H\n0.466037 0.251936 0.106345 H\n0.533963 0.751936 0.393655 H\n0.033963 0.748064 0.606345 H\n0.966037 0.248064 0.893655 H\n0.294353 0.750859 0.952825 H\n0.705647 0.250859 0.547175 H\n0.205647 0.249141 0.452825 H\n0.794353 0.749141 0.047175 H\n0.705647 0.249141 0.047175 H\n0.294353 0.749141 0.452825 H\n0.794353 0.750859 0.547175 H\n0.205647 0.250859 0.952825 H\n0.817282 0.359029 0.216556 H\n0.182718 0.859029 0.283444 H\n0.682718 0.640971 0.716556 H\n0.317282 0.140971 0.783444 H\n0.182718 0.640971 0.783444 H\n0.817282 0.140971 0.716556 H\n0.317282 0.359029 0.283444 H\n0.682718 0.859029 0.216556 H\n0.972193 0.481497 0.237823 H\n0.027807 0.981497 0.262177 H\n0.527807 0.518503 0.737823 H\n0.472193 0.018503 0.762177 H\n0.027807 0.518503 0.762177 H\n0.972193 0.018503 0.737823 H\n0.472193 0.481497 0.262177 H\n0.527807 0.981497 0.237823 H\n0.943234 0.432133 0.113198 H\n0.056766 0.932133 0.386802 H\n0.556766 0.567867 0.613198 H\n0.443234 0.067867 0.886802 H\n0.056766 0.567867 0.886802 H\n0.943234 0.067867 0.613198 H\n0.443234 0.432133 0.386802 H\n0.556766 0.932133 0.113198 H\n0.436737 0.707692 0.948384 N\n0.563263 0.207692 0.551616 N\n0.063263 0.292308 0.448384 N\n0.936737 0.792308 0.051616 N\n0.563263 0.292308 0.051616 N\n0.436737 0.792308 0.448384 N\n0.936737 0.707692 0.551616 N\n0.063263 0.207692 0.948384 N\n0.864401 0.442867 0.185284 N\n0.135599 0.942867 0.314716 N\n0.635599 0.557133 0.685284 N\n0.364401 0.057133 0.814716 N\n0.135599 0.557133 0.814716 N\n0.864401 0.057133 0.685284 N\n0.364401 0.442867 0.314716 N\n0.635599 0.942867 0.185284 N\n0.249596 0.493909 0.070480 O\n0.750404 0.993909 0.429520 O\n0.250404 0.506091 0.570480 O\n0.749596 0.006091 0.929520 O\n0.750404 0.506091 0.929520 O\n0.249596 0.006091 0.570480 O\n0.749596 0.493909 0.429520 O\n0.250404 0.993909 0.070480 O\n0.529922 0.701727 0.050995 O\n0.470078 0.201727 0.449005 O\n0.970078 0.298273 0.550995 O\n0.029922 0.798273 0.949005 O\n0.470078 0.298273 0.949005 O\n0.529922 0.798273 0.550995 O\n0.029922 0.701727 0.449005 O\n0.970078 0.201727 0.050995 O\n0.691175 0.518948 0.171869 O\n0.308825 0.018948 0.328131 O\n0.808825 0.481052 0.671869 O\n0.191175 0.981052 0.828131 O\n0.308825 0.481052 0.828131 O\n0.691175 0.981052 0.671869 O\n0.191175 0.518948 0.328131 O\n0.808825 0.018948 0.171869 O\n0.263636 0.730865 0.221873 O\n0.736364 0.230865 0.278127 O\n0.236364 0.269135 0.721873 O\n0.763636 0.769135 0.778127 O\n0.736364 0.269135 0.778127 O\n0.263636 0.769135 0.721873 O\n0.763636 0.730865 0.278127 O\n0.236364 0.230865 0.221873 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"U",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-U",
"density": 3.220884233677023,
"density_atomic": 0.12007203934684466,
"volume": 899.4600290582814,
"volume_molar": 5.0154397249839455,
"formula_full": "U4 H56 N16 O32",
"formula_reduced": "UH14(NO2)4",
"formula_anonymous": "AB4C8D14",
"energy": -645.49153286,
"energy_per_atom": -5.976773452407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -617.73153286,
"band_gap": 2.2385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.793000Z",
"spacegroup": 61
},
{
"id": "mp-34337",
"created_at": "2022-09-04T14:41:46.961491Z",
"structure_string": "H4 N1 Cl1\n1.0\n3.877115 0.000000 0.000000\n0.000000 3.877115 0.000000\n0.000000 0.000000 3.877115\nH N Cl\n4 1 1\ndirect\n0.155153 0.155153 0.844847 H\n0.155153 0.844847 0.155153 H\n0.844847 0.155153 0.155153 H\n0.844847 0.844847 0.844847 H\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N",
"density": 1.5240790751255149,
"density_atomic": 0.10294972755966945,
"volume": 58.28087302632649,
"volume_molar": 5.849593683003756,
"formula_full": "H4 N1 Cl1",
"formula_reduced": "H4NCl",
"formula_anonymous": "ABC4",
"energy": -28.33227497,
"energy_per_atom": -4.722045828333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.35727497,
"band_gap": 4.9364,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.386000Z",
"spacegroup": 215
},
{
"id": "mp-1113747",
"created_at": "2022-09-04T14:41:33.720787Z",
"structure_string": "Rb2 Li1 Al1 F6\n1.0\n0.000000 4.113943 4.113943\n4.113943 0.000000 4.113943\n4.113943 4.113943 0.000000\nRb Li Al F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.774175 0.225825 0.225825 F\n0.225825 0.225825 0.774175 F\n0.225825 0.774175 0.774175 F\n0.225825 0.774175 0.225825 F\n0.774175 0.225825 0.774175 F\n0.774175 0.774175 0.225825 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Rb",
"density": 3.802145640470934,
"density_atomic": 0.07181169770010812,
"volume": 139.25307881956596,
"volume_molar": 8.386016419148008,
"formula_full": "Rb2 Li1 Al1 F6",
"formula_reduced": "Rb2LiAlF6",
"formula_anonymous": "ABC2D6",
"energy": -53.33389519,
"energy_per_atom": -5.333389519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.56189519,
"band_gap": 7.248,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.242000Z",
"spacegroup": 225
},
{
"id": "mp-760202",
"created_at": "2022-09-04T14:41:51.356133Z",
"structure_string": "Li4 V4 F24\n1.0\n5.002408 0.000000 0.000000\n0.000000 8.694187 0.000000\n0.000000 0.000000 9.693813\nLi V F\n4 4 24\ndirect\n0.014668 0.875881 0.119119 Li\n0.514668 0.375881 0.380881 Li\n0.014668 0.624119 0.619119 Li\n0.514668 0.124119 0.880881 Li\n0.000126 0.247350 0.128619 V\n0.500126 0.747350 0.371381 V\n0.000126 0.252650 0.628619 V\n0.500126 0.752650 0.871381 V\n0.829252 0.104588 0.015259 F\n0.291182 0.243034 0.015041 F\n0.855497 0.396576 0.031878 F\n0.129876 0.074464 0.215309 F\n0.178274 0.370623 0.246456 F\n0.715438 0.245069 0.246026 F\n0.215438 0.745069 0.253974 F\n0.678274 0.870623 0.253544 F\n0.629876 0.574464 0.284691 F\n0.355497 0.896576 0.468122 F\n0.791182 0.743034 0.484959 F\n0.329252 0.604588 0.484741 F\n0.829252 0.395412 0.515259 F\n0.291182 0.256966 0.515041 F\n0.855497 0.103424 0.531878 F\n0.129876 0.425536 0.715309 F\n0.178274 0.129377 0.746456 F\n0.715438 0.254931 0.746026 F\n0.215438 0.754931 0.753974 F\n0.678274 0.629377 0.753544 F\n0.629876 0.925536 0.784691 F\n0.355497 0.603424 0.968122 F\n0.791182 0.756966 0.984959 F\n0.329252 0.895412 0.984741 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7077827502997986,
"density_atomic": 0.07590095729492002,
"volume": 421.60206063885477,
"volume_molar": 7.934209230853872,
"formula_full": "Li4 V4 F24",
"formula_reduced": "LiVF6",
"formula_anonymous": "ABC6",
"energy": -184.22366413,
"energy_per_atom": -5.7569895040625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.33566413,
"band_gap": 2.9357,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.337000Z",
"spacegroup": 33
},
{
"id": "mp-760375",
"created_at": "2022-09-04T14:41:47.031433Z",
"structure_string": "Li3 V1 S4\n1.0\n5.955422 0.000000 0.000000\n0.000000 5.955422 0.000000\n0.000000 0.000000 5.955422\nLi V S\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.209620 0.209620 0.209620 S\n0.209620 0.790380 0.790380 S\n0.790380 0.209620 0.790380 S\n0.790380 0.790380 0.209620 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"V",
"S"
],
"chemical_system": "Li-S-V",
"density": 1.5725145341705542,
"density_atomic": 0.03787497581623653,
"volume": 211.22125698019588,
"volume_molar": 15.900051762985902,
"formula_full": "Li3 V1 S4",
"formula_reduced": "Li3VS4",
"formula_anonymous": "AB3C4",
"energy": -42.24205571,
"energy_per_atom": -5.28025696375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.23005571,
"band_gap": 1.8832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.751000Z",
"spacegroup": 215
},
{
"id": "mp-18720",
"created_at": "2022-09-04T14:41:45.423579Z",
"structure_string": "Mn4 Cd2 O8\n1.0\n5.286510 0.005752 -2.685672\n-1.354874 5.109943 -2.685671\n3.910003 5.087548 1.146979\nMn Cd O\n4 2 8\ndirect\n0.000000 0.500001 0.999998 Mn\n0.000000 0.499999 0.500002 Mn\n0.500003 0.500003 0.499997 Mn\n0.999996 0.999997 0.000003 Mn\n0.374999 0.125001 0.250000 Cd\n0.625001 0.874999 0.750000 Cd\n0.766640 0.733447 0.032762 O\n0.233779 0.700602 0.532765 O\n0.200602 0.733779 0.032765 O\n0.233360 0.266553 0.967238 O\n0.766222 0.299398 0.467236 O\n0.766553 0.733360 0.467238 O\n0.233447 0.266640 0.532763 O\n0.799398 0.266222 0.967236 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"O"
],
"chemical_system": "Cd-Mn-O",
"density": 5.422562720850649,
"density_atomic": 0.07984641161678381,
"volume": 175.33662085143953,
"volume_molar": 7.542155793929428,
"formula_full": "Mn4 Cd2 O8",
"formula_reduced": "Mn2CdO4",
"formula_anonymous": "AB2C4",
"energy": -104.22486328,
"energy_per_atom": -7.444633091428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.05686328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.023000Z",
"spacegroup": 141
},
{
"id": "mp-1234949",
"created_at": "2022-09-04T14:41:47.514435Z",
"structure_string": "Ba4 Mg1 Tl8 O16\n1.0\n11.171326 0.279408 0.000000\n0.324327 12.209527 0.000000\n0.000000 0.000000 3.557689\nBa Mg Tl O\n4 1 8 16\ndirect\n0.244705 0.347772 0.750000 Ba\n0.264952 0.879109 0.250000 Ba\n0.745673 0.137674 0.750000 Ba\n0.753153 0.663297 0.250000 Ba\n0.209541 0.630746 0.250000 Mg\n0.025172 0.587492 0.750000 Tl\n0.071968 0.113537 0.750000 Tl\n0.462980 0.613601 0.250000 Tl\n0.422058 0.115374 0.250000 Tl\n0.583443 0.898752 0.750000 Tl\n0.565788 0.384276 0.750000 Tl\n0.939377 0.890851 0.250000 Tl\n0.891131 0.371786 0.250000 Tl\n0.035530 0.709007 0.250000 O\n0.088289 0.929865 0.750000 O\n0.131436 0.489088 0.250000 O\n0.209050 0.163760 0.250000 O\n0.274433 0.676058 0.750000 O\n0.390309 0.987735 0.750000 O\n0.420855 0.436248 0.250000 O\n0.466029 0.224563 0.750000 O\n0.536154 0.783950 0.250000 O\n0.593778 0.567478 0.750000 O\n0.615691 0.022571 0.250000 O\n0.695041 0.317388 0.250000 O\n0.810677 0.835688 0.750000 O\n0.854772 0.513199 0.750000 O\n0.922206 0.074965 0.250000 O\n0.982059 0.285210 0.750000 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Tl",
"O"
],
"chemical_system": "Ba-Mg-O-Tl",
"density": 8.439659566080174,
"density_atomic": 0.059801914189008175,
"volume": 484.93431010157053,
"volume_molar": 10.070147154431544,
"formula_full": "Ba4 Mg1 Tl8 O16",
"formula_reduced": "Ba4MgTl8O16",
"formula_anonymous": "AB4C8D16",
"energy": -155.39982046999998,
"energy_per_atom": -5.358614498965516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.40782047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.899000Z",
"spacegroup": 6
},
{
"id": "mp-1034856",
"created_at": "2022-09-04T14:41:47.518142Z",
"structure_string": "La1 Mg14 B1 O16\n1.0\n8.767823 0.000000 0.000000\n0.000000 8.767823 -0.000000\n0.000000 0.000000 4.380978\nLa Mg B O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.270524 0.500000 Mg\n-0.000000 0.729476 0.500000 Mg\n0.500000 0.257390 0.500000 Mg\n0.500000 0.742610 0.500000 Mg\n0.270524 0.000000 0.500000 Mg\n0.257390 0.500000 0.500000 Mg\n0.729476 -0.000000 0.500000 Mg\n0.742610 0.500000 0.500000 Mg\n0.265104 0.265104 0.000000 Mg\n0.265104 0.734896 0.000000 Mg\n0.734896 0.265104 -0.000000 Mg\n0.734896 0.734896 -0.000000 Mg\n0.500000 0.500000 0.000000 B\n0.267514 0.000000 0.000000 O\n0.235432 0.500000 0.000000 O\n0.732486 0.000000 0.000000 O\n0.764568 0.500000 -0.000000 O\n0.250004 0.250004 0.500000 O\n0.250004 0.749996 0.500000 O\n0.749996 0.250004 0.500000 O\n0.749996 0.749996 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.267514 0.000000 O\n0.000000 0.732486 -0.000000 O\n0.500000 0.235432 0.000000 O\n0.500000 0.764568 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"La",
"Mg",
"B",
"O"
],
"chemical_system": "B-La-Mg-O",
"density": 3.678068719276066,
"density_atomic": 0.09501569692406323,
"volume": 336.7864577741768,
"volume_molar": 6.3380482961809035,
"formula_full": "La1 Mg14 B1 O16",
"formula_reduced": "LaMg14BO16",
"formula_anonymous": "ABC14D16",
"energy": -201.06867919,
"energy_per_atom": -6.2833962246875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.07667919,
"band_gap": 1.773600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.441000Z",
"spacegroup": 123
},
{
"id": "mp-1520599",
"created_at": "2022-09-04T14:41:50.834027Z",
"structure_string": "Sr2 Sm1 Bi1 O6\n1.0\n-0.000000 -4.354664 -4.354664\n4.354664 0.000000 -4.354664\n4.354664 -4.354664 -0.000000\nSr Sm Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 -0.000000 Bi\n0.758406 0.241594 0.241594 O\n0.241594 0.758406 0.758406 O\n0.758406 0.241594 0.758406 O\n0.241594 0.758406 0.241594 O\n0.758406 0.758406 0.241594 O\n0.241594 0.241594 0.758406 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sm-Sr",
"density": 6.34005662751346,
"density_atomic": 0.06054887120879071,
"volume": 165.15584519349656,
"volume_molar": 9.945917470920056,
"formula_full": "Sr2 Sm1 Bi1 O6",
"formula_reduced": "Sr2SmBiO6",
"formula_anonymous": "ABC2D6",
"energy": -68.58268999,
"energy_per_atom": -6.858268999000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.46068999,
"band_gap": 2.1141000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.953000Z",
"spacegroup": 225
},
{
"id": "mp-1176778",
"created_at": "2022-09-04T14:41:47.598072Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n1.371450 4.046593 2.533775\n7.115674 -4.217852 2.533177\n1.372036 4.046256 -7.601139\nLi Co P O\n4 4 4 16\ndirect\n0.031104 0.504338 0.465941 Li\n0.531118 0.504306 0.965949 Li\n0.962390 0.004310 0.034737 Li\n0.462414 0.004324 0.534711 Li\n0.974226 0.248971 0.779442 Co\n0.031677 0.749066 0.221868 Co\n0.474173 0.248996 0.279438 Co\n0.531677 0.749057 0.721877 Co\n0.973399 0.126379 0.404038 P\n0.473422 0.126367 0.904035 P\n0.529567 0.626349 0.347877 P\n0.029558 0.626332 0.847866 P\n0.297182 0.158474 0.056731 O\n0.797218 0.158445 0.556739 O\n0.654537 0.658346 0.199421 O\n0.154515 0.658325 0.699409 O\n0.780835 0.096180 0.252210 O\n0.280945 0.096183 0.752198 O\n0.220673 0.596240 0.312472 O\n0.720655 0.596214 0.812457 O\n0.167290 0.278037 0.430496 O\n0.667365 0.278004 0.930520 O\n0.090503 0.778041 0.007367 O\n0.590520 0.778052 0.507392 O\n0.649884 0.472763 0.374514 O\n0.149863 0.472749 0.874507 O\n0.150250 0.972790 0.374129 O\n0.650204 0.972756 0.874177 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.048448931238843,
"density_atomic": 0.07989485217148552,
"volume": 350.4606271740897,
"volume_molar": 7.5375829560008905,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -204.0717651,
"energy_per_atom": -7.288277325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.5277651,
"band_gap": 3.2991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.609000Z",
"spacegroup": 9
}
]
}