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=10229",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10227",
"results": [
{
"id": "mp-1046441",
"created_at": "2022-09-04T14:46:34.909101Z",
"structure_string": "Sr2 Ca2 Mn2 P4 O16\n1.0\n5.647976 -0.028414 -1.123187\n-1.513938 6.360870 -2.408495\n-0.022940 0.118343 9.693352\nSr Ca Mn P O\n2 2 2 4 16\ndirect\n0.262475 0.807359 0.055554 Sr\n0.737525 0.192641 0.944446 Sr\n0.002631 0.420089 0.662321 Ca\n0.997369 0.579911 0.337679 Ca\n0.636694 0.841721 0.561950 Mn\n0.363306 0.158279 0.438050 Mn\n0.387614 0.413064 0.218299 P\n0.612386 0.586936 0.781701 P\n0.836996 0.033238 0.298333 P\n0.163004 0.966762 0.701667 P\n0.840554 0.553006 0.880189 O\n0.619032 0.451346 0.164631 O\n0.666423 0.808255 0.776401 O\n0.966738 0.100107 0.691321 O\n0.380968 0.548654 0.835369 O\n0.023127 0.733922 0.597042 O\n0.976873 0.266078 0.402958 O\n0.268196 0.996237 0.866722 O\n0.333578 0.191745 0.223599 O\n0.731804 0.003763 0.133278 O\n0.159446 0.446994 0.119811 O\n0.419728 0.575993 0.382503 O\n0.580272 0.424007 0.617497 O\n0.629955 0.967171 0.369088 O\n0.033262 0.899893 0.308679 O\n0.370045 0.032829 0.630912 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P-Sr",
"density": 3.540660845904943,
"density_atomic": 0.07439786620336766,
"volume": 349.4723884812586,
"volume_molar": 8.094507366029006,
"formula_full": "Sr2 Ca2 Mn2 P4 O16",
"formula_reduced": "SrCaMn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -206.02190087,
"energy_per_atom": -7.923919264230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.69390087,
"band_gap": 3.9127,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0007692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.306000Z",
"spacegroup": 2
},
{
"id": "mp-1175715",
"created_at": "2022-09-04T14:46:20.005624Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.898919 0.000000 0.000000\n2.632442 5.883943 0.000000\n0.087463 0.141889 8.108947\nLi Mn Co O\n9 2 5 16\ndirect\n0.752450 0.501333 0.999332 Li\n0.133573 0.247773 0.244918 Li\n0.379060 0.755252 0.757294 Li\n0.994951 0.000204 0.499675 Li\n0.619847 0.243610 0.243544 Li\n0.247875 0.497841 0.000953 Li\n0.868047 0.752854 0.754506 Li\n0.505567 0.000131 0.499502 Li\n0.499667 0.000178 0.000175 Li\n0.000215 0.000236 0.000701 Mn\n0.749858 0.499951 0.498969 Mn\n0.377117 0.752891 0.247762 Co\n0.138331 0.241869 0.754226 Co\n0.861877 0.758097 0.247174 Co\n0.250697 0.499918 0.500614 Co\n0.626108 0.245360 0.751195 Co\n0.115811 0.243212 0.988059 O\n0.490771 0.983187 0.252348 O\n0.743478 0.487881 0.737265 O\n0.402081 0.720091 0.491937 O\n0.984534 0.994901 0.238827 O\n0.655896 0.230314 0.986349 O\n0.241087 0.489089 0.734046 O\n0.870103 0.738596 0.488843 O\n0.341952 0.769736 0.012976 O\n0.760909 0.507122 0.261781 O\n0.017004 0.003976 0.761900 O\n0.631150 0.262238 0.509532 O\n0.257131 0.515184 0.266473 O\n0.883778 0.757538 0.013483 O\n0.501719 0.020458 0.745964 O\n0.097356 0.278981 0.509677 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.265627456978563,
"density_atomic": 0.11369585364598638,
"volume": 281.4526561332489,
"volume_molar": 5.296710976594695,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.10997405,
"energy_per_atom": -6.5346866890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.59197405,
"band_gap": 0.7509000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0007777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.411000Z",
"spacegroup": 1
},
{
"id": "mp-772839",
"created_at": "2022-09-04T14:48:22.154717Z",
"structure_string": "Li2 Zn1 Cr3 S6 O24\n1.0\n8.381557 0.000000 0.000000\n-4.178616 7.306385 0.000000\n-4.012720 -2.464620 7.617412\nLi Zn Cr S O\n2 1 3 6 24\ndirect\n0.053519 0.233273 0.628759 Li\n0.809109 0.574004 0.625759 Li\n0.665507 0.839303 0.526635 Zn\n0.296739 0.655927 0.939014 Cr\n0.709963 0.352212 0.066098 Cr\n0.301334 0.147347 0.451982 Cr\n0.498373 0.533119 0.752127 S\n0.195548 0.742030 0.245881 S\n0.804122 0.054490 0.252753 S\n0.209334 0.966568 0.744809 S\n0.782553 0.245306 0.746133 S\n0.501298 0.450840 0.251562 S\n0.651717 0.652238 0.698028 O\n0.315269 0.339834 0.609458 O\n0.343407 0.703458 0.382659 O\n0.982202 0.029713 0.295219 O\n0.817407 0.309344 0.918329 O\n0.391807 0.621407 0.770308 O\n0.272499 0.947887 0.296828 O\n0.866981 0.247806 0.229365 O\n0.611164 0.901846 0.093240 O\n0.384282 0.483976 0.091821 O\n0.977707 0.617353 0.222354 O\n0.771301 0.049891 0.405319 O\n0.259496 0.977422 0.602953 O\n0.991119 0.367047 0.753741 O\n0.611229 0.501252 0.917430 O\n0.409250 0.100326 0.916276 O\n0.121270 0.766571 0.753192 O\n0.698697 0.041049 0.698297 O\n0.609766 0.363345 0.229088 O\n0.179124 0.702520 0.076807 O\n0.044675 0.009197 0.704208 O\n0.632182 0.289502 0.608545 O\n0.677841 0.634690 0.402807 O\n0.345512 0.316809 0.299417 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Zn",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-Li-O-S-Zn",
"density": 2.8892545820563207,
"density_atomic": 0.07717342930631196,
"volume": 466.48179721431126,
"volume_molar": 7.803386235562107,
"formula_full": "Li2 Zn1 Cr3 S6 O24",
"formula_reduced": "Li2ZnCr3(SO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -250.54654889,
"energy_per_atom": -6.959626358055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.06154889,
"band_gap": 0.7164000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0007845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.828000Z",
"spacegroup": 1
},
{
"id": "mp-1105157",
"created_at": "2022-09-04T14:44:19.706042Z",
"structure_string": "Rb2 Nd2 Mn2 W2 O12\n1.0\n5.563592 0.000000 -0.210239\n0.000000 5.674125 0.000000\n0.013917 0.000000 9.622665\nRb Nd Mn W O\n2 2 2 2 12\ndirect\n0.232543 0.772019 0.010126 Rb\n0.767457 0.272019 0.989874 Rb\n0.263362 0.816982 0.500256 Nd\n0.736638 0.316982 0.499744 Nd\n0.747536 0.777402 0.298457 Mn\n0.252464 0.277402 0.701543 Mn\n0.771247 0.768232 0.727044 W\n0.228753 0.268232 0.272956 W\n0.556401 0.033247 0.661161 O\n0.443599 0.533247 0.338838 O\n0.510323 0.059595 0.339407 O\n0.489677 0.559595 0.660593 O\n0.949903 0.460436 0.264633 O\n0.050097 0.960436 0.735367 O\n0.949696 0.478199 0.738738 O\n0.050304 0.978199 0.261262 O\n0.848028 0.736305 0.510015 O\n0.151972 0.236305 0.489985 O\n0.702477 0.780974 0.911372 O\n0.297523 0.280974 0.088628 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Mn",
"W",
"O"
],
"chemical_system": "Mn-Nd-O-Rb-W",
"density": 6.171029805511781,
"density_atomic": 0.06583498204770984,
"volume": 303.7898603132638,
"volume_molar": 9.14732650133606,
"formula_full": "Rb2 Nd2 Mn2 W2 O12",
"formula_reduced": "RbNdMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -167.59833405999998,
"energy_per_atom": -8.379916703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.14233406,
"band_gap": 2.6501,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0007858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.021000Z",
"spacegroup": 4
},
{
"id": "mp-22663",
"created_at": "2022-09-04T14:41:50.857438Z",
"structure_string": "Rb4 Li2 Fe2 F12\n1.0\n9.909967 -2.997565 0.000000\n9.909967 2.997565 0.000000\n9.003265 0.000000 5.112149\nRb Li Fe F\n4 2 2 12\ndirect\n0.872378 0.872378 0.872378 Rb\n0.127622 0.127622 0.127622 Rb\n0.282970 0.282970 0.282970 Rb\n0.717030 0.717030 0.717030 Rb\n0.403863 0.403863 0.403863 Li\n0.596137 0.596137 0.596137 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.804483 0.804483 0.276179 F\n0.276179 0.804483 0.804483 F\n0.804483 0.276179 0.804483 F\n0.195517 0.723821 0.195517 F\n0.195517 0.195517 0.723821 F\n0.723821 0.195517 0.195517 F\n0.161396 0.607741 0.607741 F\n0.607741 0.607741 0.161396 F\n0.607741 0.161396 0.607741 F\n0.392259 0.838604 0.392259 F\n0.838604 0.392259 0.392259 F\n0.392259 0.392259 0.838604 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li-Rb",
"density": 3.802108267693225,
"density_atomic": 0.0658499848046697,
"volume": 303.7206471546781,
"volume_molar": 9.145242444418825,
"formula_full": "Rb4 Li2 Fe2 F12",
"formula_reduced": "Rb2LiFeF6",
"formula_anonymous": "ABC2D6",
"energy": -106.8452358,
"energy_per_atom": -5.34226179,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.7892358,
"band_gap": 3.6976,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0007968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.683000Z",
"spacegroup": 166
},
{
"id": "mp-752621",
"created_at": "2022-09-04T14:45:28.669296Z",
"structure_string": "Li6 Fe2 B8 O18\n1.0\n8.715265 0.000000 0.000000\n0.000000 5.713325 0.000000\n0.000000 1.350736 6.651446\nLi Fe B O\n6 2 8 18\ndirect\n0.436744 0.767181 0.159476 Li\n0.063256 0.767181 0.159476 Li\n0.750000 0.577041 0.490864 Li\n0.250000 0.422959 0.509136 Li\n0.936744 0.232819 0.840524 Li\n0.563256 0.232819 0.840524 Li\n0.750000 0.750056 0.879876 Fe\n0.250000 0.249944 0.120124 Fe\n0.750000 0.976323 0.228373 B\n0.250000 0.869619 0.467431 B\n0.452402 0.726211 0.721223 B\n0.047598 0.726211 0.721223 B\n0.952402 0.273789 0.278777 B\n0.547598 0.273789 0.278777 B\n0.750000 0.130381 0.532569 B\n0.250000 0.023677 0.771627 B\n0.106881 0.874359 0.844161 O\n0.393119 0.874359 0.844161 O\n0.750000 0.919078 0.446704 O\n0.250000 0.921614 0.248374 O\n0.387082 0.713305 0.539185 O\n0.112918 0.713305 0.539185 O\n0.750000 0.757225 0.152677 O\n0.919118 0.589467 0.785749 O\n0.580882 0.589467 0.785749 O\n0.080882 0.410533 0.214251 O\n0.419118 0.410533 0.214251 O\n0.250000 0.242775 0.847323 O\n0.887082 0.286695 0.460815 O\n0.612918 0.286695 0.460815 O\n0.750000 0.078386 0.751626 O\n0.250000 0.080922 0.553296 O\n0.893119 0.125641 0.155839 O\n0.606881 0.125641 0.155839 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.6463284675406484,
"density_atomic": 0.10265812339742453,
"volume": 331.1963912332045,
"volume_molar": 5.866209668265845,
"formula_full": "Li6 Fe2 B8 O18",
"formula_reduced": "Li3FeB4O9",
"formula_anonymous": "AB3C4D9",
"energy": -258.61156413,
"energy_per_atom": -7.606222474411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.73356413,
"band_gap": 2.7008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0007986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.655000Z",
"spacegroup": 11
},
{
"id": "mp-1175629",
"created_at": "2022-09-04T14:44:18.439751Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.006126 0.000000 0.000000\n-0.886610 6.572570 0.000000\n-0.793020 -1.355962 8.688815\nLi Mn Co O\n9 2 5 16\ndirect\n0.256024 0.304056 0.678495 Li\n0.249595 0.571958 0.440939 Li\n0.734247 0.181457 0.797253 Li\n0.750405 0.428042 0.559061 Li\n0.247310 0.066338 0.935038 Li\n0.265753 0.818543 0.202747 Li\n0.743976 0.695944 0.321505 Li\n0.752690 0.933662 0.064962 Li\n0.500000 0.000000 0.500000 Li\n0.000315 0.621871 0.873728 Mn\n0.999685 0.378129 0.126272 Mn\n0.011180 0.884465 0.623328 Co\n0.988820 0.115535 0.376672 Co\n0.500000 0.500000 0.000000 Co\n0.506023 0.752508 0.741150 Co\n0.493977 0.247492 0.258850 Co\n0.121605 0.596904 0.674139 O\n0.112949 0.851487 0.411048 O\n0.639498 0.478217 0.800657 O\n0.633118 0.719737 0.549548 O\n0.133500 0.365616 0.920605 O\n0.122470 0.119365 0.151499 O\n0.639950 0.983332 0.277822 O\n0.635720 0.248216 0.042093 O\n0.360050 0.016668 0.722178 O\n0.366882 0.280263 0.450452 O\n0.877530 0.880635 0.848501 O\n0.887051 0.148513 0.588952 O\n0.364280 0.751784 0.957907 O\n0.360502 0.521783 0.199343 O\n0.878395 0.403096 0.325861 O\n0.866500 0.634384 0.079395 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.199433688680568,
"density_atomic": 0.11193152774819315,
"volume": 285.88906668002267,
"volume_molar": 5.380200629037883,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.3428146,
"energy_per_atom": -6.51071295625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.8248146,
"band_gap": 0.4447000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.045000Z",
"spacegroup": 2
},
{
"id": "mp-1187205",
"created_at": "2022-09-04T14:39:24.255777Z",
"structure_string": "Sr4 Fe2 Cu2 Pb4 O12\n1.0\n5.532210 0.000000 0.000000\n0.000000 5.653761 0.000000\n0.000000 0.000000 12.338892\nSr Fe Cu Pb O\n4 2 2 4 12\ndirect\n0.000000 0.003138 0.643416 Sr\n0.000000 0.996862 0.356584 Sr\n0.500000 0.496862 0.643416 Sr\n0.500000 0.503138 0.356584 Sr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.510149 0.855450 Pb\n0.000000 0.489851 0.144550 Pb\n0.500000 0.989851 0.855450 Pb\n0.500000 0.010149 0.144550 Pb\n0.250000 0.250000 0.494706 O\n0.250000 0.750000 0.505294 O\n0.750000 0.250000 0.494706 O\n0.750000 0.750000 0.505294 O\n0.000000 0.478174 0.678842 O\n0.000000 0.521826 0.321158 O\n0.500000 0.021826 0.678842 O\n0.500000 0.978174 0.321158 O\n0.000000 0.923379 0.853738 O\n0.000000 0.076621 0.146262 O\n0.500000 0.576621 0.853738 O\n0.500000 0.423379 0.146262 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-Fe-O-Pb-Sr",
"density": 6.927515232761542,
"density_atomic": 0.06218690970739807,
"volume": 385.93331157513427,
"volume_molar": 9.683936359493318,
"formula_full": "Sr4 Fe2 Cu2 Pb4 O12",
"formula_reduced": "Sr2FeCu(PbO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -153.89035553,
"energy_per_atom": -6.412098147083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.13435553,
"band_gap": 0.1149000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.575000Z",
"spacegroup": 53
},
{
"id": "mp-1103973",
"created_at": "2022-09-04T14:44:20.816798Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n-3.033929 -3.033929 4.087913\n-3.033965 3.033958 -4.087918\n3.033958 -3.033961 -4.087915\nCr Cu O\n4 2 8\ndirect\n0.250005 0.875002 0.624995 Cr\n0.749993 0.374991 0.624996 Cr\n0.749996 0.375004 0.124999 Cr\n0.250005 0.375004 0.625008 Cr\n0.500000 0.749998 0.250002 Cu\n0.000001 0.000002 0.999999 Cu\n0.219394 0.598919 0.379525 O\n0.780606 0.160130 0.379524 O\n0.719412 0.589897 0.870487 O\n0.280589 0.151075 0.870486 O\n0.780606 0.620475 0.401081 O\n0.219395 0.620476 0.839870 O\n0.280588 0.129513 0.410102 O\n0.719411 0.129514 0.848925 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 5.108807551994644,
"density_atomic": 0.09301443121602092,
"volume": 150.51427845089722,
"volume_molar": 6.474415508722414,
"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
"energy": -113.50347568,
"energy_per_atom": -8.107391119999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.01147568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.222000Z",
"spacegroup": 141
},
{
"id": "mp-1204560",
"created_at": "2022-09-04T14:42:03.275240Z",
"structure_string": "Rb4 Ce2 N10 O38\n1.0\n4.849231 5.376457 0.000000\n-4.849231 5.376457 0.000000\n0.000000 4.102469 17.670299\nRb Ce N O\n4 2 10 38\ndirect\n0.809659 0.630988 0.980694 Rb\n0.630988 0.809659 0.480694 Rb\n0.399085 0.195701 0.940832 Rb\n0.195701 0.399085 0.440832 Rb\n0.090969 0.913926 0.746617 Ce\n0.913926 0.090969 0.246617 Ce\n0.910169 0.126273 0.905376 N\n0.126273 0.910169 0.405376 N\n0.922937 0.053642 0.579902 N\n0.053642 0.922937 0.079902 N\n0.698268 0.293823 0.749422 N\n0.293823 0.698268 0.249422 N\n0.313449 0.650263 0.647104 N\n0.650263 0.313449 0.147104 N\n0.338044 0.709867 0.864081 N\n0.709867 0.338044 0.364081 N\n0.794129 0.026214 0.888217 O\n0.026214 0.794129 0.388217 O\n0.079569 0.112633 0.873691 O\n0.112633 0.079569 0.373691 O\n0.855937 0.236729 0.952582 O\n0.236729 0.855937 0.452582 O\n0.999399 0.175873 0.605926 O\n0.175873 0.999399 0.105926 O\n0.922038 0.889300 0.617045 O\n0.889300 0.922038 0.117045 O\n0.854187 0.096770 0.519911 O\n0.096770 0.854187 0.019911 O\n0.859835 0.331416 0.755521 O\n0.331416 0.859835 0.255521 O\n0.676856 0.144380 0.726768 O\n0.144380 0.676856 0.226768 O\n0.558281 0.403665 0.767547 O\n0.403665 0.558281 0.267547 O\n0.338246 0.826930 0.635371 O\n0.826930 0.338246 0.135371 O\n0.198655 0.592729 0.705419 O\n0.592729 0.198655 0.205419 O\n0.398029 0.545106 0.603084 O\n0.545106 0.398029 0.103084 O\n0.397773 0.837330 0.810808 O\n0.837330 0.397773 0.310808 O\n0.169139 0.668309 0.867094 O\n0.668309 0.169139 0.367094 O\n0.438118 0.628825 0.911160 O\n0.628825 0.438118 0.411160 O\n0.890565 0.776232 0.778322 O\n0.776232 0.890565 0.278322 O\n0.228634 0.114264 0.717475 O\n0.114264 0.228634 0.217475 O\n0.909065 0.496551 0.567805 O\n0.496551 0.909065 0.067805 O\n0.422028 0.200378 0.563616 O\n0.200378 0.422028 0.063616 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Rb",
"Ce",
"N",
"O"
],
"chemical_system": "Ce-N-O-Rb",
"density": 2.469297660017115,
"density_atomic": 0.05860717883152079,
"volume": 921.3888311402065,
"volume_molar": 10.275431918181843,
"formula_full": "Rb4 Ce2 N10 O38",
"formula_reduced": "Rb2CeN5O19",
"formula_anonymous": "AB2C5D19",
"energy": -341.70948537,
"energy_per_atom": -6.327953432777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.60348537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.586000Z",
"spacegroup": 9
},
{
"id": "mp-1221456",
"created_at": "2022-09-04T14:41:55.046651Z",
"structure_string": "Na2 Mg2 Fe2 Se3 S3 O24\n1.0\n8.000220 -4.377625 0.000000\n8.000220 4.377625 0.000000\n5.604835 0.000000 7.193952\nNa Mg Fe Se S O\n2 2 2 3 3 24\ndirect\n0.999745 0.999745 0.999745 Na\n0.501266 0.501266 0.501266 Na\n0.357752 0.357752 0.357752 Mg\n0.651210 0.651210 0.651210 Mg\n0.849474 0.849474 0.849474 Fe\n0.143196 0.143196 0.143196 Fe\n0.248976 0.959336 0.540578 Se\n0.540578 0.248976 0.959336 Se\n0.959336 0.540578 0.248976 Se\n0.755106 0.041078 0.456263 S\n0.456263 0.755106 0.041078 S\n0.041078 0.456263 0.755106 S\n0.812424 0.001176 0.603820 O\n0.603820 0.812424 0.001176 O\n0.001176 0.603820 0.812424 O\n0.191550 0.987686 0.378620 O\n0.378620 0.191550 0.987686 O\n0.987686 0.378620 0.191550 O\n0.526473 0.245624 0.148936 O\n0.148936 0.526473 0.245624 O\n0.245624 0.148936 0.526473 O\n0.484531 0.733820 0.878511 O\n0.878511 0.484531 0.733820 O\n0.733820 0.878511 0.484531 O\n0.092241 0.889791 0.750391 O\n0.750391 0.092241 0.889791 O\n0.889791 0.750391 0.092241 O\n0.904498 0.085094 0.269593 O\n0.269593 0.904498 0.085094 O\n0.085094 0.269593 0.904498 O\n0.457716 0.582480 0.206698 O\n0.206698 0.457716 0.582480 O\n0.582480 0.206698 0.457716 O\n0.524134 0.452652 0.787558 O\n0.787558 0.524134 0.452652 O\n0.452652 0.787558 0.524134 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Fe",
"Se",
"S",
"O"
],
"chemical_system": "Fe-Mg-Na-O-S-Se",
"density": 3.0427957109543375,
"density_atomic": 0.0714437897140749,
"volume": 503.8926426506146,
"volume_molar": 8.429201172139948,
"formula_full": "Na2 Mg2 Fe2 Se3 S3 O24",
"formula_reduced": "Na2Mg2Fe2Se3(SO8)3",
"formula_anonymous": "A2B2C2D3E3F24",
"energy": -230.83603639,
"energy_per_atom": -6.412112121944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.83603639,
"band_gap": 1.8223,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.165000Z",
"spacegroup": 146
},
{
"id": "mp-1228111",
"created_at": "2022-09-04T14:44:20.129461Z",
"structure_string": "Ba1 Nb2 Fe2 P6 O24\n1.0\n8.237508 -4.318166 0.000000\n8.237508 4.318166 0.000000\n5.973892 0.000000 7.128514\nBa Nb Fe P O\n1 2 2 6 24\ndirect\n0.496281 0.496281 0.496281 Ba\n0.649487 0.649487 0.649487 Nb\n0.145975 0.145975 0.145975 Nb\n0.346666 0.346666 0.346666 Fe\n0.853104 0.853104 0.853104 Fe\n0.970612 0.537831 0.243199 P\n0.243199 0.970612 0.537831 P\n0.537831 0.243199 0.970612 P\n0.745121 0.038163 0.470625 P\n0.470625 0.745121 0.038163 P\n0.038163 0.470625 0.745121 P\n0.139789 0.511624 0.255543 O\n0.255543 0.139789 0.511624 O\n0.511624 0.255543 0.139789 O\n0.748583 0.016926 0.643253 O\n0.643253 0.748583 0.016926 O\n0.016926 0.643253 0.748583 O\n0.860273 0.493951 0.740005 O\n0.740005 0.860273 0.493951 O\n0.493951 0.740005 0.860273 O\n0.247493 0.988262 0.356347 O\n0.356347 0.247493 0.988262 O\n0.988262 0.356347 0.247493 O\n0.210438 0.425429 0.576082 O\n0.576082 0.210438 0.425429 O\n0.425429 0.576082 0.210438 O\n0.074795 0.926570 0.704090 O\n0.704090 0.074795 0.926570 O\n0.926570 0.704090 0.074795 O\n0.794816 0.565137 0.429436 O\n0.429436 0.794816 0.565137 O\n0.565137 0.429436 0.794816 O\n0.930079 0.063513 0.300502 O\n0.300502 0.930079 0.063513 O\n0.063513 0.300502 0.930079 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Ba",
"Nb",
"Fe",
"P",
"O"
],
"chemical_system": "Ba-Fe-Nb-O-P",
"density": 3.2896002760759395,
"density_atomic": 0.069015058248986,
"volume": 507.1357018019214,
"volume_molar": 8.725835944778733,
"formula_full": "Ba1 Nb2 Fe2 P6 O24",
"formula_reduced": "BaNb2Fe2(PO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -286.24346843,
"energy_per_atom": -8.178384812285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.24346843,
"band_gap": 0.9719,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.128000Z",
"spacegroup": 146
}
]
}