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=11557",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=11555",
"results": [
{
"id": "mp-1016059",
"created_at": "2022-09-04T14:44:31.655842Z",
"structure_string": "Cr16 N32\n1.0\n-5.459630 5.459630 11.356998\n5.459630 -5.459630 11.356998\n5.459630 5.459630 -11.356998\nCr N\n16 32\ndirect\n0.329292 0.521649 0.493248 Cr\n0.028402 0.836044 0.506752 Cr\n0.721598 0.413956 0.993248 Cr\n0.420708 0.728351 0.006752 Cr\n0.329292 0.836044 0.807642 Cr\n0.028402 0.521649 0.192358 Cr\n0.721598 0.728351 0.307642 Cr\n0.420708 0.413956 0.692358 Cr\n0.163956 0.971598 0.493248 Cr\n0.478351 0.670708 0.506752 Cr\n0.271649 0.579292 0.993248 Cr\n0.586044 0.278402 0.006752 Cr\n0.163956 0.670708 0.192358 Cr\n0.478351 0.971598 0.807642 Cr\n0.271649 0.278402 0.692358 Cr\n0.586044 0.579292 0.307642 Cr\n0.445794 0.554206 0.500000 N\n0.054206 0.945794 0.500000 N\n0.695794 0.304206 0.000000 N\n0.304206 0.695794 0.000000 N\n0.445794 0.945794 0.891588 N\n0.054206 0.554206 0.108412 N\n0.695794 0.695794 0.391588 N\n0.304206 0.304206 0.608412 N\n0.422317 0.573804 0.848513 N\n0.725290 0.573804 0.151487 N\n0.024710 0.676196 0.348513 N\n0.327683 0.676196 0.651487 N\n0.426196 0.274710 0.848513 N\n0.426196 0.577683 0.151487 N\n0.323804 0.672317 0.348513 N\n0.323804 0.975290 0.651487 N\n0.581637 0.784715 0.203078 N\n0.581637 0.378560 0.796922 N\n0.168363 0.871440 0.703078 N\n0.168363 0.465285 0.296922 N\n0.621440 0.418363 0.203078 N\n0.215285 0.418363 0.796922 N\n0.534715 0.831637 0.703078 N\n0.128560 0.831637 0.296922 N\n0.375000 0.415252 0.540252 N\n0.875000 0.834748 0.459748 N\n0.875000 0.415252 0.040252 N\n0.375000 0.834748 0.959748 N\n0.165252 0.125000 0.540252 N\n0.584748 0.625000 0.459748 N\n0.165252 0.625000 0.040252 N\n0.584748 0.125000 0.959748 N\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.5698590931068817,
"density_atomic": 0.03544796218695027,
"volume": 1354.0975852674153,
"volume_molar": 16.988679710950993,
"formula_full": "Cr16 N32",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -423.99057666,
"energy_per_atom": -8.83313701375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.43857666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1175979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.896000Z",
"spacegroup": 141
},
{
"id": "mp-631441",
"created_at": "2022-09-04T14:45:13.417709Z",
"structure_string": "Nb1 Bi2 Mo1\n1.0\n0.000000 3.531152 3.531152\n3.531152 0.000000 3.531152\n3.531152 3.531152 0.000000\nNb Bi Mo\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Bi\n0.750000 0.750000 0.750000 Bi\n0.500000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Bi",
"Mo"
],
"chemical_system": "Bi-Mo-Nb",
"density": 11.442490897329064,
"density_atomic": 0.04542351713936382,
"volume": 88.06011185192037,
"volume_molar": 13.257759722840218,
"formula_full": "Nb1 Bi2 Mo1",
"formula_reduced": "NbBi2Mo",
"formula_anonymous": "ABC2",
"energy": -25.96922563,
"energy_per_atom": -6.4923064075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.96922563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.402000Z",
"spacegroup": 216
},
{
"id": "mp-1030102",
"created_at": "2022-09-04T14:44:31.155256Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.697630 -2.940382 0.000000\n1.697630 2.940382 0.000000\n0.000000 0.000000 38.854667\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333333 0.666667 0.045659 Te\n0.333333 0.666667 0.421162 Te\n0.333333 0.666667 0.142173 Te\n0.333333 0.666667 0.518211 Te\n0.000000 0.000000 0.093894 Mo\n0.000000 0.000000 0.469665 W\n0.333333 0.666667 0.281773 W\n0.333333 0.666667 0.657530 W\n0.000000 0.000000 0.324475 Se\n0.000000 0.000000 0.239125 Se\n0.000000 0.000000 0.696322 S\n0.000000 0.000000 0.618760 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.907175525599116,
"density_atomic": 0.030935793657393677,
"volume": 387.90018232268596,
"volume_molar": 19.466579156473987,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.67587961000001,
"energy_per_atom": -7.139656634166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.03787961,
"band_gap": 2.037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.140000Z",
"spacegroup": 156
},
{
"id": "mp-1308768",
"created_at": "2022-09-04T14:44:31.259791Z",
"structure_string": "Li8 Mn6 Co2 O16\n1.0\n2.546615 -0.016180 -1.339339\n-1.097235 39.103378 -1.656655\n-0.048293 0.050267 3.084206\nLi Mn Co O\n8 6 2 16\ndirect\n0.301798 0.061584 0.630062 Li\n0.803478 0.561977 0.631663 Li\n0.198150 0.438337 0.370953 Li\n0.697716 0.938079 0.369224 Li\n0.935919 0.187111 0.878505 Li\n0.435423 0.687441 0.877072 Li\n0.563093 0.312759 0.121467 Li\n0.064150 0.812741 0.121209 Li\n0.749241 0.750111 0.497823 Mn\n0.121013 0.624735 0.257734 Mn\n0.379633 0.875382 0.741458 Mn\n0.248677 0.249944 0.498612 Mn\n0.621740 0.124282 0.259891 Mn\n0.878284 0.375578 0.741776 Mn\n0.000504 0.999745 0.002236 Co\n0.500424 0.500231 0.999513 Co\n0.642049 0.027849 0.331692 O\n0.139711 0.528446 0.326053 O\n0.858915 0.472108 0.670237 O\n0.361314 0.971540 0.675741 O\n0.263201 0.153380 0.531116 O\n0.762395 0.653849 0.529275 O\n0.237105 0.346450 0.470694 O\n0.737923 0.846285 0.469630 O\n0.890236 0.279072 0.770603 O\n0.390973 0.779195 0.770212 O\n0.607851 0.220824 0.227705 O\n0.108069 0.721026 0.226423 O\n0.519759 0.404737 0.012235 O\n0.021502 0.904438 0.012950 O\n0.980628 0.095102 0.989656 O\n0.479129 0.595661 0.986579 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.134671459242661,
"density_atomic": 0.1049766328184916,
"volume": 304.829742970792,
"volume_molar": 5.7366488125147805,
"formula_full": "Li8 Mn6 Co2 O16",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -228.05317113,
"energy_per_atom": -7.1266615978125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.77717113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9458957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.092000Z",
"spacegroup": 2
},
{
"id": "mp-1246036",
"created_at": "2022-09-04T14:44:31.302781Z",
"structure_string": "Ba4 Sn4 N8\n1.0\n7.254361 0.096035 0.000000\n11.744933 5.794257 0.000000\n0.000000 0.000000 7.948493\nBa Sn N\n4 4 8\ndirect\n0.000000 0.178248 0.584041 Ba\n0.000000 0.821752 0.415959 Ba\n0.000000 0.321752 0.084041 Ba\n0.000000 0.678248 0.915959 Ba\n0.000000 0.436191 0.651479 Sn\n0.000000 0.563809 0.348521 Sn\n0.000000 0.063809 0.151479 Sn\n0.000000 0.936191 0.848521 Sn\n0.000000 0.096065 0.888118 N\n0.000000 0.903935 0.111882 N\n0.000000 0.403935 0.388118 N\n0.000000 0.596065 0.611882 N\n0.500000 0.599970 0.750000 N\n0.500000 0.900030 0.250000 N\n0.500000 0.400030 0.250000 N\n0.500000 0.099970 0.750000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"N"
],
"chemical_system": "Ba-N-Sn",
"density": 5.802775794207328,
"density_atomic": 0.04920976368068993,
"volume": 325.1387286437722,
"volume_molar": 12.237694940126499,
"formula_full": "Ba4 Sn4 N8",
"formula_reduced": "BaSnN2",
"formula_anonymous": "ABC2",
"energy": -96.58294945,
"energy_per_atom": -6.036434340625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.69494945,
"band_gap": 0.7749999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.076000Z",
"spacegroup": 64
},
{
"id": "mp-6800",
"created_at": "2022-09-04T14:44:31.309539Z",
"structure_string": "K2 Li2 S2 O8\n1.0\n2.606945 -4.515362 0.000000\n2.606945 4.515362 0.000000\n0.000000 0.000000 8.812700\nK Li S O\n2 2 2 8\ndirect\n0.000000 0.000000 0.180288 K\n0.000000 0.000000 0.680288 K\n0.333333 0.666667 0.493234 Li\n0.666667 0.333333 0.993234 Li\n0.333333 0.666667 0.883056 S\n0.666667 0.333333 0.383056 S\n0.940229 0.339451 0.438015 O\n0.600778 0.660549 0.938015 O\n0.660549 0.600778 0.438015 O\n0.399222 0.059771 0.438015 O\n0.333333 0.666667 0.713878 O\n0.666667 0.333333 0.213878 O\n0.339451 0.940229 0.938015 O\n0.059771 0.399222 0.938015 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Li",
"S",
"O"
],
"chemical_system": "K-Li-O-S",
"density": 2.274655092020711,
"density_atomic": 0.06747837435342749,
"volume": 207.47387787786687,
"volume_molar": 8.924549261454032,
"formula_full": "K2 Li2 S2 O8",
"formula_reduced": "KLiSO4",
"formula_anonymous": "ABCD4",
"energy": -86.17670672999999,
"energy_per_atom": -6.155479052142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.68070673,
"band_gap": 5.3423,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.566000Z",
"spacegroup": 159
},
{
"id": "mp-1210145",
"created_at": "2022-09-04T14:44:31.319528Z",
"structure_string": "Nd4 Cr4 Ge4 O20\n1.0\n5.879937 0.000000 0.000000\n0.000000 7.584835 0.000000\n0.000000 0.000000 8.636706\nNd Cr Ge O\n4 4 4 20\ndirect\n0.500000 0.358638 0.325824 Nd\n0.500000 0.641362 0.674176 Nd\n0.500000 0.141362 0.825824 Nd\n0.500000 0.858638 0.174176 Nd\n0.246580 0.000000 0.500000 Cr\n0.753420 0.000000 0.500000 Cr\n0.753420 0.500000 0.000000 Cr\n0.246580 0.500000 0.000000 Cr\n0.000000 0.115654 0.143058 Ge\n0.000000 0.884346 0.856942 Ge\n0.000000 0.384346 0.643058 Ge\n0.000000 0.615654 0.356942 Ge\n0.242862 0.104787 0.282061 O\n0.757138 0.895213 0.717939 O\n0.242862 0.895213 0.717939 O\n0.757138 0.395213 0.782061 O\n0.757138 0.104787 0.282061 O\n0.242862 0.604787 0.217939 O\n0.757138 0.604787 0.217939 O\n0.242862 0.395213 0.782061 O\n0.000000 0.338050 0.076296 O\n0.000000 0.661950 0.923704 O\n0.000000 0.161950 0.576296 O\n0.000000 0.838050 0.423704 O\n0.500000 0.335500 0.052314 O\n0.500000 0.664500 0.947686 O\n0.500000 0.164500 0.552314 O\n0.500000 0.835500 0.447686 O\n0.207012 0.000000 0.000000 O\n0.792988 0.000000 0.000000 O\n0.792988 0.500000 0.500000 O\n0.207012 0.500000 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Nd",
"Cr",
"Ge",
"O"
],
"chemical_system": "Cr-Ge-Nd-O",
"density": 6.016059406729273,
"density_atomic": 0.08307742588763929,
"volume": 385.18285392327175,
"volume_molar": 7.24882926457644,
"formula_full": "Nd4 Cr4 Ge4 O20",
"formula_reduced": "NdCrGeO5",
"formula_anonymous": "ABCD5",
"energy": -264.92262997,
"energy_per_atom": -8.2788321865625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.18662997,
"band_gap": 2.5664,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0029779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.582000Z",
"spacegroup": 55
},
{
"id": "mp-26415",
"created_at": "2022-09-04T14:44:31.321823Z",
"structure_string": "Li8 V4 P8 O32\n1.0\n0.006254 -0.000004 5.097804\n7.613094 7.765592 -0.538938\n-7.613380 7.765865 0.538908\nLi V P O\n8 4 8 32\ndirect\n0.890621 0.638619 0.229938 Li\n0.890537 0.138626 0.729978 Li\n0.609300 0.229975 0.138592 Li\n0.609267 0.729954 0.638623 Li\n0.390719 0.770056 0.861398 Li\n0.390649 0.270045 0.361371 Li\n0.109382 0.361341 0.770027 Li\n0.109308 0.861405 0.270039 Li\n0.500107 0.500088 0.499937 V\n0.000175 0.999913 0.500046 V\n0.500207 0.999991 0.000050 V\n0.999881 0.500072 0.999954 V\n0.040591 0.194570 0.993573 P\n0.040529 0.694542 0.493548 P\n0.540365 0.506431 0.805400 P\n0.540599 0.006392 0.305451 P\n0.959612 0.805450 0.006453 P\n0.959569 0.305481 0.506416 P\n0.459415 0.493604 0.194525 P\n0.459593 0.993563 0.694580 P\n0.429010 0.356526 0.207216 O\n0.428928 0.856510 0.707257 O\n0.928933 0.792759 0.143472 O\n0.929065 0.292746 0.643443 O\n0.570992 0.643478 0.792740 O\n0.571013 0.143467 0.292740 O\n0.070991 0.207192 0.856555 O\n0.070924 0.707272 0.356515 O\n0.972499 0.318461 0.056320 O\n0.972510 0.818458 0.556408 O\n0.472539 0.443642 0.681524 O\n0.472599 0.943583 0.181591 O\n0.027379 0.681542 0.943630 O\n0.027459 0.181494 0.443639 O\n0.527467 0.556415 0.318407 O\n0.527400 0.056357 0.818495 O\n0.702459 0.859344 0.955777 O\n0.702329 0.359381 0.455817 O\n0.297578 0.140588 0.044245 O\n0.297625 0.640703 0.544179 O\n0.797656 0.455800 0.859329 O\n0.797661 0.955789 0.359428 O\n0.202183 0.544195 0.140615 O\n0.202337 0.044161 0.640700 O\n0.309783 0.459997 0.898072 O\n0.309863 0.959973 0.398090 O\n0.809801 0.101933 0.040007 O\n0.809945 0.601945 0.539993 O\n0.690082 0.540055 0.101869 O\n0.690153 0.039973 0.601980 O\n0.190238 0.898039 0.960061 O\n0.190176 0.398104 0.459992 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.8070396274087264,
"density_atomic": 0.08625831063576792,
"volume": 602.8404639127914,
"volume_molar": 6.98151947982025,
"formula_full": "Li8 V4 P8 O32",
"formula_reduced": "Li2V(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -391.49717244,
"energy_per_atom": -7.528791777692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.71317244,
"band_gap": 1.3100999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.087000Z",
"spacegroup": 14
},
{
"id": "mp-1238847",
"created_at": "2022-09-04T14:44:31.324150Z",
"structure_string": "Na1 Cr2 S4\n1.0\n1.689798 7.191189 0.000000\n-1.689798 7.191189 0.000000\n0.000000 1.748804 5.353650\nNa Cr S\n1 2 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.753113 0.753113 0.203473 Cr\n0.246887 0.246887 0.796527 Cr\n0.359229 0.359229 0.000597 S\n0.640771 0.640771 0.999403 S\n0.836887 0.836887 0.515837 S\n0.163113 0.163113 0.484163 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Na",
"Cr",
"S"
],
"chemical_system": "Cr-Na-S",
"density": 3.2575097050760258,
"density_atomic": 0.0538000369735638,
"volume": 130.1114347456611,
"volume_molar": 11.193562493198941,
"formula_full": "Na1 Cr2 S4",
"formula_reduced": "Na(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -44.44560816,
"energy_per_atom": -6.349372594285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.43360816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0006467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.691000Z",
"spacegroup": 12
},
{
"id": "mp-1187233",
"created_at": "2022-09-04T14:44:31.442583Z",
"structure_string": "Ta1 Ge1 Ru2\n1.0\n0.000000 3.114258 3.114258\n3.114258 0.000000 3.114258\n3.114258 3.114258 0.000000\nTa Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Ta",
"density": 12.527399683978954,
"density_atomic": 0.06621650119783926,
"volume": 60.40790328152413,
"volume_molar": 9.094622414445105,
"formula_full": "Ta1 Ge1 Ru2",
"formula_reduced": "TaGeRu2",
"formula_anonymous": "ABC2",
"energy": -36.26081257,
"energy_per_atom": -9.0652031425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.26081257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8466724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.925000Z",
"spacegroup": 225
},
{
"id": "mp-1217954",
"created_at": "2022-09-04T14:44:31.245549Z",
"structure_string": "Ta13 Ni13\n1.0\n17.798580 -2.444641 0.000000\n17.798580 2.444641 0.000000\n17.462808 0.000000 4.220909\nTa Ni\n13 13\ndirect\n0.827324 0.827324 0.827324 Ta\n0.327488 0.327488 0.327488 Ta\n0.672512 0.672512 0.672512 Ta\n0.172676 0.172676 0.172676 Ta\n0.774281 0.774281 0.774281 Ta\n0.274783 0.274783 0.274783 Ta\n0.725217 0.725217 0.725217 Ta\n0.225719 0.225719 0.225719 Ta\n0.416154 0.416154 0.416154 Ta\n0.917186 0.917186 0.917186 Ta\n0.082814 0.082814 0.082814 Ta\n0.583846 0.583846 0.583846 Ta\n0.500000 0.500000 0.500000 Ta\n0.704342 0.204812 0.204812 Ni\n0.199868 0.708679 0.708679 Ni\n0.204812 0.704342 0.204812 Ni\n0.708679 0.199868 0.708679 Ni\n0.204812 0.204812 0.704342 Ni\n0.708679 0.708679 0.199868 Ni\n0.800132 0.291321 0.291321 Ni\n0.295658 0.795188 0.795188 Ni\n0.291321 0.800132 0.291321 Ni\n0.795188 0.295658 0.795188 Ni\n0.291321 0.291321 0.800132 Ni\n0.795188 0.795188 0.295658 Ni\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Ta",
"Ni"
],
"chemical_system": "Ni-Ta",
"density": 14.083728664670831,
"density_atomic": 0.07078429598907547,
"volume": 367.3131114281722,
"volume_molar": 8.50773561543853,
"formula_full": "Ta13 Ni13",
"formula_reduced": "TaNi",
"formula_anonymous": "AB",
"energy": -236.00041379,
"energy_per_atom": -9.076938991923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.00041379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5249629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.858000Z",
"spacegroup": 166
},
{
"id": "mp-1233277",
"created_at": "2022-09-04T14:44:31.251284Z",
"structure_string": "Rb2 Pr2 Mg1 W4 O16\n1.0\n4.103054 5.789003 -3.531953\n4.103054 -5.789003 -3.531953\n0.100499 0.000000 -7.590212\nRb Pr Mg W O\n2 2 1 4 16\ndirect\n0.778767 0.221233 0.750000 Rb\n0.257591 0.742409 0.250000 Rb\n0.233299 0.766701 0.750000 Pr\n0.747528 0.252472 0.250000 Pr\n0.006856 0.993144 0.250000 Mg\n0.284441 0.306754 0.709270 W\n0.715912 0.695274 0.285655 W\n0.693246 0.715559 0.790730 W\n0.304726 0.284088 0.214344 W\n0.316697 0.199673 0.992688 O\n0.644079 0.759808 0.035447 O\n0.800327 0.683303 0.507312 O\n0.240192 0.355921 0.464552 O\n0.621686 0.931048 0.632937 O\n0.386765 0.075837 0.367914 O\n0.068952 0.378314 0.867063 O\n0.924163 0.613235 0.132086 O\n0.426299 0.626736 0.527300 O\n0.572212 0.366565 0.501151 O\n0.373264 0.573701 0.972700 O\n0.633435 0.427788 0.998849 O\n0.194688 0.030248 0.841396 O\n0.792750 0.979293 0.174115 O\n0.969752 0.805312 0.658604 O\n0.020707 0.207250 0.325885 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Pr",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Pr-Rb-W",
"density": 6.840357361100861,
"density_atomic": 0.07013316902053465,
"volume": 356.46471347501955,
"volume_molar": 8.586722722078546,
"formula_full": "Rb2 Pr2 Mg1 W4 O16",
"formula_reduced": "Rb2Pr2Mg(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.09823557,
"energy_per_atom": -8.323929422800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.35423557,
"band_gap": 1.9949000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0011585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.607000Z",
"spacegroup": 5
}
]
}