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_per_atom&page=119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=117",
"results": [
{
"id": "mp-1201711",
"created_at": "2022-09-04T14:45:21.391690Z",
"structure_string": "Na10 As4 O36\n1.0\n7.645090 0.000000 0.000000\n0.000000 8.035261 0.000000\n0.000000 4.921393 15.067449\nNa As O\n10 4 36\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.018296 0.771849 0.264675 Na\n0.981704 0.228151 0.735325 Na\n0.018296 0.228151 0.235325 Na\n0.981704 0.771849 0.764675 Na\n0.620446 0.873559 0.069532 Na\n0.379554 0.126441 0.930468 Na\n0.620446 0.126441 0.430468 Na\n0.379554 0.873559 0.569532 Na\n0.331312 0.135215 0.144620 As\n0.668688 0.864785 0.855380 As\n0.331312 0.864785 0.355380 As\n0.668688 0.135215 0.644620 As\n0.554432 0.520046 0.023819 O\n0.445568 0.479954 0.976181 O\n0.554432 0.479954 0.476181 O\n0.445568 0.520046 0.523819 O\n0.999767 0.929942 0.030430 O\n0.000233 0.070058 0.969570 O\n0.999767 0.070058 0.469570 O\n0.000233 0.929942 0.530430 O\n0.897972 0.570512 0.141462 O\n0.102028 0.429488 0.858538 O\n0.897972 0.429488 0.358538 O\n0.102028 0.570512 0.641462 O\n0.223061 0.000000 0.250000 O\n0.776939 0.000000 0.750000 O\n0.777698 0.992026 0.290976 O\n0.222302 0.007974 0.709024 O\n0.777698 0.007974 0.209024 O\n0.222302 0.992026 0.790976 O\n0.014473 0.500000 0.250000 O\n0.985527 0.500000 0.750000 O\n0.741120 0.604553 0.155364 O\n0.258880 0.395447 0.844636 O\n0.741120 0.395447 0.344636 O\n0.258880 0.604553 0.655364 O\n0.159288 0.274880 0.103567 O\n0.840712 0.725120 0.896433 O\n0.159288 0.725120 0.396433 O\n0.840712 0.274880 0.603567 O\n0.513944 0.222223 0.173221 O\n0.486056 0.777777 0.826779 O\n0.513944 0.777777 0.326779 O\n0.486056 0.222223 0.673221 O\n0.366627 0.001240 0.081111 O\n0.633373 0.998760 0.918889 O\n0.366627 0.998760 0.418889 O\n0.633373 0.001240 0.581111 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 1.9833989242578633,
"density_atomic": 0.05401914223315594,
"volume": 925.5978146448786,
"volume_molar": 11.148160653879698,
"formula_full": "Na10 As4 O36",
"formula_reduced": "Na5(AsO9)2",
"formula_anonymous": "A2B5C18",
"energy": -252.69201596,
"energy_per_atom": -5.0538403192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.89601596,
"band_gap": 0.3898,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.2088112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.644000Z",
"spacegroup": 13
},
{
"id": "mp-1245133",
"created_at": "2022-09-04T14:45:21.412649Z",
"structure_string": "Sn40 O40\n1.0\n11.743136 0.179543 -0.209317\n0.181085 12.837105 0.110012\n-0.212288 0.097912 11.715097\nSn O\n40 40\ndirect\n0.789339 0.069648 0.748967 Sn\n0.778735 0.539942 0.227130 Sn\n0.615587 0.561629 0.534049 Sn\n0.685154 0.857174 0.255552 Sn\n0.929217 0.000467 0.491765 Sn\n0.320136 0.201903 0.472709 Sn\n0.914602 0.524363 0.599408 Sn\n0.242827 0.870512 0.130752 Sn\n0.171197 0.946482 0.396958 Sn\n0.656786 0.303425 0.872129 Sn\n0.656890 0.034503 0.989983 Sn\n0.436392 0.826522 0.407924 Sn\n0.934932 0.979357 0.184872 Sn\n0.051872 0.236403 0.691405 Sn\n0.726509 0.271021 0.191461 Sn\n0.376108 0.106034 0.190297 Sn\n0.526305 0.060169 0.678370 Sn\n0.918747 0.209336 0.004965 Sn\n0.370686 0.047561 0.918312 Sn\n0.048057 0.965406 0.881485 Sn\n0.398885 0.443584 0.011705 Sn\n0.056942 0.445333 0.188411 Sn\n0.332116 0.434972 0.263690 Sn\n0.510352 0.673624 0.134290 Sn\n0.523367 0.635775 0.830783 Sn\n0.942527 0.768678 0.695327 Sn\n0.719683 0.332440 0.605108 Sn\n0.381127 0.290565 0.763924 Sn\n0.213475 0.660756 0.586744 Sn\n0.181190 0.567277 0.932616 Sn\n0.559088 0.079380 0.393909 Sn\n0.950951 0.663169 0.001132 Sn\n0.175428 0.418884 0.521666 Sn\n0.869444 0.462823 0.888834 Sn\n0.029817 0.212037 0.388025 Sn\n0.264407 0.966444 0.673898 Sn\n0.195072 0.277801 0.006578 Sn\n0.940848 0.733726 0.411096 Sn\n0.672957 0.831626 0.619438 Sn\n0.275743 0.790758 0.844289 Sn\n0.010711 0.383374 0.587178 O\n0.974276 0.156586 0.550608 O\n0.594333 0.663054 0.987197 O\n0.492625 0.067126 0.055204 O\n0.802894 0.469902 0.723088 O\n0.826808 0.760199 0.548584 O\n0.473413 0.503877 0.154061 O\n0.357661 0.591466 0.946855 O\n0.062767 0.765030 0.562332 O\n0.262892 0.029091 0.065411 O\n0.299557 0.199679 0.894225 O\n0.102013 0.900758 0.231564 O\n0.741515 0.961178 0.127166 O\n0.514047 0.176321 0.799594 O\n0.664557 0.166340 0.296613 O\n0.198955 0.651559 0.766324 O\n0.316412 0.907435 0.509014 O\n0.861470 0.866611 0.312286 O\n0.146765 0.452812 0.343693 O\n0.738189 0.413442 0.981157 O\n0.242709 0.413200 0.908926 O\n0.685469 0.676516 0.222993 O\n0.595081 0.145868 0.548138 O\n0.601931 0.910115 0.466620 O\n0.437856 0.775009 0.800511 O\n0.944062 0.588795 0.162130 O\n0.491858 0.369915 0.896568 O\n0.820817 0.914130 0.706844 O\n0.327154 0.923232 0.284847 O\n0.918516 0.084152 0.883419 O\n0.569419 0.419026 0.584865 O\n0.344219 0.319261 0.112858 O\n0.185220 0.112683 0.400210 O\n0.344774 0.106389 0.627885 O\n0.773985 0.490836 0.490259 O\n0.214207 0.503407 0.128771 O\n0.935543 0.080743 0.330094 O\n0.709629 0.193977 0.018093 O\n0.936621 0.312342 0.866047 O\n0.108125 0.033477 0.736551 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.069638503016578,
"density_atomic": 0.045327314468080276,
"volume": 1764.9402118525334,
"volume_molar": 13.28589798595022,
"formula_full": "Sn40 O40",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -469.57113341,
"energy_per_atom": -5.869639167625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.09113341,
"band_gap": 0.4798999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.273000Z",
"spacegroup": 1
},
{
"id": "mp-761195",
"created_at": "2022-09-04T14:45:21.585133Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n2.665995 -4.629698 0.057013\n7.783142 4.555497 0.000108\n-2.680153 -4.381187 10.121540\nLi Fe B O\n2 8 8 24\ndirect\n0.164882 0.166725 0.355077 Li\n0.595623 0.056705 0.095197 Li\n0.405319 0.266768 0.864215 Fe\n0.088953 0.228136 0.115962 Fe\n0.850125 0.141540 0.615952 Fe\n0.654366 0.361923 0.374499 Fe\n0.348261 0.648579 0.627171 Fe\n0.145705 0.834151 0.370182 Fe\n0.909635 0.770055 0.875181 Fe\n0.597958 0.727569 0.130990 Fe\n0.652256 0.023462 0.366863 B\n0.892881 0.102652 0.869324 B\n0.135283 0.506625 0.378041 B\n0.404337 0.610105 0.875588 B\n0.858358 0.481026 0.622511 B\n0.596900 0.391169 0.120870 B\n0.347909 0.982807 0.621232 B\n0.113383 0.892302 0.125304 B\n0.117047 0.150879 0.908186 O\n0.472192 0.126214 0.659748 O\n0.219844 0.034830 0.138900 O\n0.533750 0.156221 0.361788 O\n0.878303 0.038238 0.412204 O\n0.779110 0.189204 0.814081 O\n0.318987 0.464793 0.860442 O\n0.033582 0.353542 0.335465 O\n0.689158 0.291798 0.175618 O\n0.642716 0.486774 0.573327 O\n0.962406 0.338956 0.612412 O\n0.403816 0.333734 0.056164 O\n0.617309 0.663710 0.929886 O\n0.351843 0.515897 0.432125 O\n0.286978 0.712734 0.832663 O\n0.968208 0.627447 0.678777 O\n0.702527 0.531260 0.131102 O\n0.223922 0.778443 0.156236 O\n0.131136 0.983345 0.573538 O\n0.437833 0.848420 0.630648 O\n0.026437 0.632304 0.369452 O\n0.779481 0.977037 0.894867 O\n0.547305 0.876085 0.323043 O\n0.880823 0.861345 0.081238 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.178799625262162,
"density_atomic": 0.08634948329796403,
"volume": 486.3954988019052,
"volume_molar": 6.974147997179725,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.14195145,
"energy_per_atom": -8.027189320238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.60595145,
"band_gap": 1.5778,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.525000Z",
"spacegroup": 1
},
{
"id": "mp-1104397",
"created_at": "2022-09-04T14:45:21.597834Z",
"structure_string": "Yb10 Pd4\n1.0\n3.278419 8.179257 0.000000\n-3.278419 8.179257 0.000000\n0.000000 0.972097 7.518196\nYb Pd\n10 4\ndirect\n0.021326 0.797009 0.919572 Yb\n0.202991 0.978674 0.580428 Yb\n0.978674 0.202991 0.080428 Yb\n0.797009 0.021326 0.419572 Yb\n0.364366 0.201556 0.819136 Yb\n0.798444 0.635634 0.680864 Yb\n0.635634 0.798444 0.180864 Yb\n0.201556 0.364366 0.319136 Yb\n0.579390 0.420610 0.750000 Yb\n0.420610 0.579390 0.250000 Yb\n0.182949 0.596570 0.580756 Pd\n0.403430 0.817051 0.919244 Pd\n0.817051 0.403430 0.419244 Pd\n0.596570 0.182950 0.080756 Pd\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Yb",
"Pd"
],
"chemical_system": "Pd-Yb",
"density": 8.879571668798253,
"density_atomic": 0.03472210803638405,
"volume": 403.201325948583,
"volume_molar": 17.34382242486434,
"formula_full": "Yb10 Pd4",
"formula_reduced": "Yb5Pd2",
"formula_anonymous": "A2B5",
"energy": -44.63992171,
"energy_per_atom": -3.188565836428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.63992171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.149000Z",
"spacegroup": 15
},
{
"id": "mp-760275",
"created_at": "2022-09-04T14:45:21.641084Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.237418 0.000000 0.000000\n-0.105117 -9.097099 0.000000\n2.589720 4.327778 10.176665\nLi Fe B O\n4 8 8 24\ndirect\n0.281976 0.276831 0.903176 Li\n0.266698 0.247918 0.161552 Li\n0.532249 0.538651 0.416866 Li\n0.976144 0.995244 0.646889 Li\n0.028541 0.336271 0.381886 Fe\n0.257689 0.929095 0.878921 Fe\n0.464499 0.167145 0.626706 Fe\n0.249409 0.573277 0.132630 Fe\n0.770012 0.445051 0.881951 Fe\n0.517692 0.862362 0.376934 Fe\n0.991907 0.642859 0.633334 Fe\n0.734096 0.057198 0.123170 Fe\n0.020797 0.688015 0.385900 B\n0.270119 0.596084 0.873797 B\n0.482921 0.815289 0.621906 B\n0.232370 0.905761 0.134201 B\n0.530194 0.184492 0.368467 B\n0.763389 0.113430 0.880480 B\n0.968104 0.317274 0.637562 B\n0.737543 0.383519 0.119014 B\n0.016050 0.098626 0.862637 O\n0.116308 0.697127 0.825710 O\n0.152644 0.495760 0.918405 O\n0.096497 0.186065 0.637420 O\n0.055669 0.419118 0.586139 O\n0.240862 0.826720 0.658391 O\n0.268484 0.676680 0.353057 O\n0.529863 0.596582 0.880128 O\n0.611678 0.227710 0.848345 O\n0.443885 0.085648 0.421578 O\n0.397336 0.314537 0.362255 O\n0.647294 0.018758 0.928391 O\n0.349927 0.008508 0.090812 O\n0.627457 0.685521 0.614997 O\n0.573963 0.932877 0.587016 O\n0.384931 0.805533 0.182912 O\n0.471433 0.383947 0.115938 O\n0.745419 0.351547 0.686744 O\n0.752031 0.150810 0.318859 O\n0.934342 0.572285 0.425058 O\n0.870193 0.810591 0.383435 O\n0.859405 0.483784 0.078683 O\n0.891999 0.276032 0.160229 O\n0.971650 0.905136 0.126007 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2363401945620787,
"density_atomic": 0.0907459059205959,
"volume": 484.87035920387075,
"volume_molar": 6.636267166994253,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.15581321,
"energy_per_atom": -7.889904845681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.61981321,
"band_gap": 1.7779,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0001389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.189000Z",
"spacegroup": 1
},
{
"id": "mp-676851",
"created_at": "2022-09-04T14:45:21.706679Z",
"structure_string": "K1 N1 O3\n1.0\n3.700605 -2.802219 0.000000\n3.700605 2.802219 0.000000\n1.578674 0.000000 4.365169\nK N O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 N\n0.773602 0.000000 0.226398 O\n0.000000 0.226398 0.773602 O\n0.226398 0.773602 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"N",
"O"
],
"chemical_system": "K-N-O",
"density": 1.854420144520805,
"density_atomic": 0.05522861364597316,
"volume": 90.53278128708851,
"volume_molar": 10.90402304610282,
"formula_full": "K1 N1 O3",
"formula_reduced": "KNO3",
"formula_anonymous": "ABC3",
"energy": -31.36895076,
"energy_per_atom": -6.273790152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.30795076,
"band_gap": 3.047,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.449000Z",
"spacegroup": 155
},
{
"id": "mp-1025415",
"created_at": "2022-09-04T14:45:21.735017Z",
"structure_string": "Ce1 Pd7\n1.0\n0.000000 4.054395 4.054395\n4.054395 0.000000 4.054395\n4.054395 4.054395 0.000000\nCe Pd\n1 7\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Pd"
],
"chemical_system": "Ce-Pd",
"density": 11.025839836771985,
"density_atomic": 0.06001804135982577,
"volume": 133.2932534741954,
"volume_molar": 10.033884184749548,
"formula_full": "Ce1 Pd7",
"formula_reduced": "CePd7",
"formula_anonymous": "AB7",
"energy": -46.00276248,
"energy_per_atom": -5.75034531,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.00276248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.931000Z",
"spacegroup": 225
},
{
"id": "mp-1183363",
"created_at": "2022-09-04T14:45:21.773194Z",
"structure_string": "Ba6 Th2\n1.0\n4.222008 -7.312732 0.000000\n4.222008 7.312732 0.000000\n0.000000 0.000000 6.525752\nBa Th\n6 2\ndirect\n0.175819 0.351638 0.250000 Ba\n0.648362 0.824181 0.250000 Ba\n0.175819 0.824181 0.250000 Ba\n0.824181 0.648362 0.750000 Ba\n0.351638 0.175819 0.750000 Ba\n0.824181 0.175819 0.750000 Ba\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Th"
],
"chemical_system": "Ba-Th",
"density": 5.307848807043034,
"density_atomic": 0.019853209102139013,
"volume": 402.95752484358155,
"volume_molar": 30.333336686365563,
"formula_full": "Ba6 Th2",
"formula_reduced": "Ba3Th",
"formula_anonymous": "AB3",
"energy": -22.96237939,
"energy_per_atom": -2.87029742375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.96237939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8944148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.980000Z",
"spacegroup": 194
},
{
"id": "mp-1105333",
"created_at": "2022-09-04T14:45:21.399794Z",
"structure_string": "La6 Bi8 Au6\n1.0\n-5.224153 5.224153 5.224153\n5.224153 -5.224153 5.224153\n5.224153 5.224153 -5.224153\nLa Bi Au\n6 8 6\ndirect\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.674132 0.500000 0.000000 Bi\n0.500000 0.000000 0.674132 Bi\n0.000000 0.674132 0.500000 Bi\n0.825868 0.825868 0.825868 Bi\n0.500000 0.000000 0.174132 Bi\n0.174132 0.500000 0.000000 Bi\n0.000000 0.174132 0.500000 Bi\n0.325868 0.325868 0.325868 Bi\n0.375000 0.250000 0.625000 Au\n0.125000 0.750000 0.875000 Au\n0.250000 0.625000 0.375000 Au\n0.750000 0.875000 0.125000 Au\n0.625000 0.375000 0.250000 Au\n0.875000 0.125000 0.750000 Au\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-La",
"density": 10.735529412289276,
"density_atomic": 0.035068915965264215,
"volume": 570.3056239266139,
"volume_molar": 17.172303717528465,
"formula_full": "La6 Bi8 Au6",
"formula_reduced": "La3Bi4Au3",
"formula_anonymous": "A3B3C4",
"energy": -96.81540373,
"energy_per_atom": -4.8407701865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.81540373,
"band_gap": 0.3792999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0295454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.574000Z",
"spacegroup": 220
},
{
"id": "mp-1101022",
"created_at": "2022-09-04T14:45:21.401491Z",
"structure_string": "Ti4 O8\n1.0\n3.593495 0.440886 1.093606\n1.084182 6.408342 0.419246\n-0.037122 0.118913 6.488821\nTi O\n4 8\ndirect\n0.706847 0.272471 0.309035 Ti\n0.985836 0.309365 0.727192 Ti\n0.014164 0.690635 0.272808 Ti\n0.293153 0.727529 0.690965 Ti\n0.509349 0.339824 0.646844 O\n0.836743 0.319530 0.011329 O\n0.847737 0.647556 0.658694 O\n0.841606 0.988448 0.318164 O\n0.158394 0.011552 0.681836 O\n0.152263 0.352444 0.341306 O\n0.163257 0.680470 0.988671 O\n0.490651 0.660176 0.353156 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.6200360840227193,
"density_atomic": 0.08188874409996924,
"volume": 146.54028623702519,
"volume_molar": 7.354051922750469,
"formula_full": "Ti4 O8",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -112.7201239,
"energy_per_atom": -9.393343658333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.2241239,
"band_gap": 2.0505000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.510000Z",
"spacegroup": 87
},
{
"id": "mp-20715",
"created_at": "2022-09-04T14:45:21.402780Z",
"structure_string": "Pr4 In2 Ge4\n1.0\n7.621243 0.000000 0.000000\n0.000000 7.621243 0.000000\n0.000000 0.000000 4.404536\nPr In Ge\n4 2 4\ndirect\n0.319942 0.819942 0.500000 Pr\n0.819942 0.680058 0.500000 Pr\n0.180058 0.319942 0.500000 Pr\n0.680058 0.180058 0.500000 Pr\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.381479 0.118521 0.000000 Ge\n0.881479 0.381479 0.000000 Ge\n0.118521 0.618521 0.000000 Ge\n0.618521 0.881479 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"In",
"Ge"
],
"chemical_system": "Ge-In-Pr",
"density": 7.034886917524468,
"density_atomic": 0.03908842914785015,
"volume": 255.83018345852346,
"volume_molar": 15.40645375443852,
"formula_full": "Pr4 In2 Ge4",
"formula_reduced": "Pr2InGe2",
"formula_anonymous": "AB2C2",
"energy": -50.45957821,
"energy_per_atom": -5.045957821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.45957821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.967000Z",
"spacegroup": 127
},
{
"id": "mp-1201830",
"created_at": "2022-09-04T14:45:16.954161Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n6.589900 0.000000 1.565775\n0.000000 7.831097 0.000000\n2.427299 0.000000 10.431821\nCa Si B H O\n4 4 4 4 20\ndirect\n0.040243 0.908173 0.653510 Ca\n0.959757 0.408173 0.846490 Ca\n0.959757 0.091827 0.346490 Ca\n0.040243 0.591827 0.153510 Ca\n0.445977 0.381193 0.822982 Si\n0.554023 0.881193 0.677018 Si\n0.554023 0.618807 0.177018 Si\n0.445977 0.118807 0.322982 Si\n0.656223 0.424202 0.335369 B\n0.343777 0.924202 0.164631 B\n0.343777 0.575798 0.664631 B\n0.656223 0.075798 0.835369 B\n0.275838 0.455942 0.311654 H\n0.724162 0.955942 0.188346 H\n0.724162 0.544058 0.688346 H\n0.275838 0.044058 0.811654 H\n0.243838 0.032075 0.450535 O\n0.756162 0.532075 0.049465 O\n0.756162 0.967925 0.549465 O\n0.243838 0.467925 0.950535 O\n0.847970 0.372366 0.328067 O\n0.152030 0.872366 0.171933 O\n0.152030 0.627634 0.671933 O\n0.847970 0.127634 0.828067 O\n0.473357 0.179467 0.856219 O\n0.526643 0.679467 0.643781 O\n0.526643 0.820533 0.143781 O\n0.473357 0.320533 0.356219 O\n0.373671 0.399816 0.691966 O\n0.626329 0.899816 0.808034 O\n0.626329 0.600184 0.308034 O\n0.373671 0.100184 0.191966 O\n0.298082 0.540755 0.239168 O\n0.701918 0.040755 0.260832 O\n0.701918 0.459245 0.760832 O\n0.298082 0.959245 0.739168 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Si",
"density": 2.0893503416327786,
"density_atomic": 0.07078488131195725,
"volume": 508.5831795259187,
"volume_molar": 8.507665264648423,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
"energy": -270.12932044,
"energy_per_atom": -7.503592234444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.38932044,
"band_gap": 4.7677,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.868000Z",
"spacegroup": 14
}
]
}