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=updated_at&page=10265",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10263",
"results": [
{
"id": "mp-1227928",
"created_at": "2022-09-04T14:47:05.683148Z",
"structure_string": "Ba3 Sr3 Pb18\n1.0\n3.631798 -6.290459 0.000000\n3.631798 6.290459 0.000000\n0.000000 0.000000 17.549804\nBa Sr Pb\n3 3 18\ndirect\n0.333333 0.666667 0.249940 Ba\n0.333333 0.666667 0.750031 Ba\n0.000000 0.000000 0.411157 Ba\n0.666667 0.333333 0.588499 Sr\n0.666667 0.333333 0.911489 Sr\n0.000000 0.000000 0.088788 Sr\n0.998719 0.499359 0.419639 Pb\n0.500641 0.499359 0.419639 Pb\n0.500641 0.001281 0.419639 Pb\n0.665406 0.832703 0.580814 Pb\n0.167297 0.832703 0.580814 Pb\n0.167297 0.334594 0.580814 Pb\n0.667498 0.833749 0.919812 Pb\n0.166251 0.833749 0.919812 Pb\n0.166251 0.332502 0.919812 Pb\n0.998887 0.499444 0.080356 Pb\n0.500556 0.499444 0.080356 Pb\n0.500556 0.001113 0.080356 Pb\n0.367888 0.183944 0.249108 Pb\n0.816056 0.183944 0.249108 Pb\n0.816056 0.632112 0.249108 Pb\n0.300630 0.150315 0.750123 Pb\n0.849685 0.150315 0.750123 Pb\n0.849685 0.699370 0.750123 Pb\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"Pb"
],
"chemical_system": "Ba-Pb-Sr",
"density": 9.120814158283762,
"density_atomic": 0.029929878534488592,
"volume": 801.8742866712435,
"volume_molar": 20.12083260899508,
"formula_full": "Ba3 Sr3 Pb18",
"formula_reduced": "BaSrPb6",
"formula_anonymous": "ABC6",
"energy": -85.9840528,
"energy_per_atom": -3.582668866666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.9840528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.929000Z",
"spacegroup": 156
},
{
"id": "mp-763659",
"created_at": "2022-09-04T14:47:03.764852Z",
"structure_string": "Li3 V2 Fe2 O8\n1.0\n5.944184 0.000000 0.000000\n2.926763 5.176711 0.000000\n2.939754 1.722325 4.901468\nLi V Fe O\n3 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.229307 0.231260 0.284517 O\n0.753549 0.759639 0.268589 O\n0.757733 0.221297 0.265461 O\n0.768143 0.233181 0.745788 O\n0.231857 0.766819 0.254212 O\n0.242267 0.778703 0.734539 O\n0.246451 0.240361 0.731411 O\n0.770693 0.768740 0.715483 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.9898301167884322,
"density_atomic": 0.0994532369167236,
"volume": 150.8246535259595,
"volume_molar": 6.055248624077056,
"formula_full": "Li3 V2 Fe2 O8",
"formula_reduced": "Li3V2(FeO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -112.6936772,
"energy_per_atom": -7.512911813333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.2856772,
"band_gap": 0.9148,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.0000078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.930000Z",
"spacegroup": 2
},
{
"id": "mp-18466",
"created_at": "2022-09-04T14:46:59.400462Z",
"structure_string": "Nd8 Si4 Se4 O16\n1.0\n6.251209 0.000000 0.000000\n0.000000 7.239590 0.000000\n0.000000 0.000000 11.128605\nNd Si Se O\n8 4 4 16\ndirect\n0.609479 0.250000 0.500000 Nd\n0.609479 0.250000 0.000000 Nd\n0.390521 0.750000 0.500000 Nd\n0.390521 0.750000 0.000000 Nd\n0.869393 0.534708 0.750000 Nd\n0.869393 0.965292 0.250000 Nd\n0.130607 0.034708 0.750000 Nd\n0.130607 0.465292 0.250000 Nd\n0.114280 0.250000 0.500000 Si\n0.885720 0.750000 0.500000 Si\n0.885720 0.750000 0.000000 Si\n0.114280 0.250000 0.000000 Si\n0.573382 0.883517 0.750000 Se\n0.573382 0.616483 0.250000 Se\n0.426618 0.383517 0.750000 Se\n0.426618 0.116483 0.250000 Se\n0.271969 0.425422 0.032185 O\n0.271969 0.074578 0.967815 O\n0.728031 0.925422 0.467815 O\n0.728031 0.574578 0.532185 O\n0.728031 0.574578 0.967815 O\n0.728031 0.925422 0.032185 O\n0.271969 0.074578 0.532185 O\n0.271969 0.425422 0.467815 O\n0.047144 0.734456 0.117656 O\n0.047144 0.734456 0.382344 O\n0.952856 0.234456 0.382344 O\n0.952856 0.265544 0.617656 O\n0.952856 0.265544 0.882344 O\n0.952856 0.234456 0.117656 O\n0.047144 0.765544 0.617656 O\n0.047144 0.765544 0.882344 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Nd",
"Si",
"Se",
"O"
],
"chemical_system": "Nd-O-Se-Si",
"density": 6.060402920410363,
"density_atomic": 0.06353766637334551,
"volume": 503.6382641434911,
"volume_molar": 9.478064121231764,
"formula_full": "Nd8 Si4 Se4 O16",
"formula_reduced": "Nd2SiSeO4",
"formula_anonymous": "ABC2D4",
"energy": -261.17782265,
"energy_per_atom": -8.1618069578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.29782265,
"band_gap": 2.6009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.933000Z",
"spacegroup": 57
},
{
"id": "mp-760227",
"created_at": "2022-09-04T14:46:55.925736Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.209820 0.000000 0.000000\n0.056762 9.088475 0.000000\n0.166749 0.199477 10.213322\nLi Fe B O\n4 8 8 24\ndirect\n0.147021 0.172936 0.662481 Li\n0.185265 0.165445 0.166049 Li\n0.327001 0.333205 0.408235 Li\n0.334129 0.323576 0.916303 Li\n0.162662 0.829791 0.631784 Fe\n0.183669 0.508637 0.131671 Fe\n0.316425 0.988016 0.879714 Fe\n0.335550 0.671181 0.374477 Fe\n0.660079 0.349505 0.628269 Fe\n0.670268 0.995840 0.126561 Fe\n0.830070 0.150079 0.386286 Fe\n0.834552 0.504254 0.880201 Fe\n0.154722 0.499203 0.622598 B\n0.161849 0.839246 0.134651 B\n0.343049 0.998065 0.376511 B\n0.338715 0.659056 0.871641 B\n0.668457 0.002590 0.633012 B\n0.678551 0.323451 0.119984 B\n0.827879 0.496002 0.374954 B\n0.821489 0.174691 0.881196 B\n0.096109 0.496981 0.345360 O\n0.085745 0.171053 0.863800 O\n0.207563 0.782232 0.824269 O\n0.235265 0.871082 0.431861 O\n0.210396 0.130364 0.370109 O\n0.199273 0.535388 0.917098 O\n0.280792 0.366110 0.605631 O\n0.302218 0.964704 0.092750 O\n0.261206 0.629958 0.573981 O\n0.291962 0.716151 0.182206 O\n0.412192 0.324805 0.117369 O\n0.400975 0.002337 0.662042 O\n0.587835 0.991833 0.322942 O\n0.596264 0.656422 0.877918 O\n0.684123 0.303989 0.845738 O\n0.713370 0.363865 0.415261 O\n0.684466 0.620443 0.366841 O\n0.682066 0.057452 0.931830 O\n0.821085 0.442263 0.075356 O\n0.811981 0.877861 0.637688 O\n0.785628 0.136013 0.597225 O\n0.810758 0.196435 0.163635 O\n0.904984 0.841916 0.125638 O\n0.918769 0.502001 0.685358 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.244883007249872,
"density_atomic": 0.09098544355565863,
"volume": 483.59383963528,
"volume_molar": 6.618795847619372,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.04920058,
"energy_per_atom": -7.887481831363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.51320058,
"band_gap": 1.9411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0001509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.934000Z",
"spacegroup": 1
},
{
"id": "mp-23675",
"created_at": "2022-09-04T14:47:03.711811Z",
"structure_string": "H8 Br2 N2\n1.0\n5.846764 0.000000 0.000000\n0.000000 5.846764 0.000000\n0.000000 0.000000 4.351763\nH Br N\n8 2 2\ndirect\n0.853280 0.000000 0.862851 H\n0.146720 0.000000 0.862851 H\n0.500000 0.353280 0.862851 H\n0.500000 0.646720 0.862851 H\n0.000000 0.146720 0.137149 H\n0.646720 0.500000 0.137149 H\n0.353280 0.500000 0.137149 H\n0.000000 0.853280 0.137149 H\n0.500000 0.000000 0.602539 Br\n0.000000 0.500000 0.397461 Br\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"H",
"Br",
"N"
],
"chemical_system": "Br-H-N",
"density": 2.1865214249289595,
"density_atomic": 0.08066495246430437,
"volume": 148.7634918685436,
"volume_molar": 7.465622399845708,
"formula_full": "H8 Br2 N2",
"formula_reduced": "H4BrN",
"formula_anonymous": "ABC4",
"energy": -55.43686347,
"energy_per_atom": -4.6197386225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.64686347,
"band_gap": 4.3113,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.936000Z",
"spacegroup": 129
},
{
"id": "mp-1220588",
"created_at": "2022-09-04T14:47:04.803274Z",
"structure_string": "Nb3 Si1\n1.0\n1.726953 -2.339067 0.000000\n1.726953 2.339067 0.000000\n0.000000 0.000000 8.546956\nNb Si\n3 1\ndirect\n0.500000 0.500000 0.772661 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.500000 0.227339 Nb\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"Si"
],
"chemical_system": "Nb-Si",
"density": 7.378131255959342,
"density_atomic": 0.05792890874726998,
"volume": 69.05015279074298,
"volume_molar": 10.395743490134027,
"formula_full": "Nb3 Si1",
"formula_reduced": "Nb3Si",
"formula_anonymous": "AB3",
"energy": -36.45875198,
"energy_per_atom": -9.114687995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.52975198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.940000Z",
"spacegroup": 65
},
{
"id": "mp-15237",
"created_at": "2022-09-04T14:47:03.333531Z",
"structure_string": "Tb8 C10\n1.0\n3.695362 0.000000 0.000000\n0.000000 6.628815 0.000000\n0.000000 0.000000 12.051880\nTb C\n8 10\ndirect\n0.000000 0.255728 0.542052 Tb\n0.000000 0.744272 0.457948 Tb\n0.000000 0.755728 0.957948 Tb\n0.000000 0.244272 0.042052 Tb\n0.500000 0.106026 0.803317 Tb\n0.500000 0.893974 0.196683 Tb\n0.500000 0.606026 0.696683 Tb\n0.500000 0.393974 0.303317 Tb\n0.500000 0.500000 0.500000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.359248 0.735230 C\n0.000000 0.640752 0.264770 C\n0.000000 0.859248 0.764770 C\n0.000000 0.140752 0.235230 C\n0.000000 0.401803 0.843184 C\n0.000000 0.598197 0.156816 C\n0.000000 0.098197 0.343184 C\n0.000000 0.901803 0.656816 C\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Tb",
"C"
],
"chemical_system": "C-Tb",
"density": 7.826862074276554,
"density_atomic": 0.060971210728115434,
"volume": 295.22129846274686,
"volume_molar": 9.877023414959075,
"formula_full": "Tb8 C10",
"formula_reduced": "Tb4C5",
"formula_anonymous": "A4B5",
"energy": -134.91086743,
"energy_per_atom": -7.495048190555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.91086743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.941000Z",
"spacegroup": 55
},
{
"id": "mp-28510",
"created_at": "2022-09-04T14:47:05.718836Z",
"structure_string": "Li24 Bi8 O24\n1.0\n-9.158231 0.000000 0.000000\n-0.134823 -9.375901 0.000000\n2.980179 3.996302 8.514129\nLi Bi O\n24 8 24\ndirect\n0.651951 0.107925 0.343833 Li\n0.348049 0.892075 0.656167 Li\n0.476450 0.277379 0.943707 Li\n0.523550 0.722621 0.056293 Li\n0.315361 0.149382 0.595972 Li\n0.684639 0.850618 0.404028 Li\n0.100079 0.914056 0.498376 Li\n0.899921 0.085944 0.501624 Li\n0.326112 0.533407 0.160024 Li\n0.673888 0.466593 0.839976 Li\n0.523516 0.279214 0.554421 Li\n0.476484 0.720786 0.445579 Li\n0.154870 0.617980 0.355070 Li\n0.845130 0.382020 0.644930 Li\n0.496283 0.127907 0.109405 Li\n0.503717 0.872093 0.890595 Li\n0.919224 0.512567 0.082788 Li\n0.080776 0.487433 0.917212 Li\n0.579381 0.425011 0.372817 Li\n0.420619 0.574989 0.627183 Li\n0.076263 0.327416 0.560130 Li\n0.923737 0.672584 0.439870 Li\n0.684366 0.554165 0.213271 Li\n0.315634 0.445835 0.786729 Li\n0.161238 0.743316 0.797957 Bi\n0.838762 0.256684 0.202043 Bi\n0.278078 0.857995 0.230027 Bi\n0.748121 0.709231 0.692742 Bi\n0.251879 0.290769 0.307258 Bi\n0.156826 0.157929 0.858841 Bi\n0.843174 0.842071 0.141159 Bi\n0.721922 0.142005 0.769973 Bi\n0.299474 0.919053 0.463129 O\n0.049033 0.517557 0.727587 O\n0.950967 0.482443 0.272413 O\n0.528578 0.267379 0.760410 O\n0.700526 0.080947 0.536871 O\n0.471422 0.732621 0.239590 O\n0.113657 0.138035 0.631782 O\n0.886343 0.861965 0.368218 O\n0.860004 0.246975 0.417593 O\n0.139996 0.753025 0.582407 O\n0.122641 0.647851 0.141462 O\n0.877359 0.352149 0.858538 O\n0.535638 0.797295 0.683403 O\n0.464362 0.202705 0.316597 O\n0.718344 0.619326 0.051505 O\n0.281656 0.380674 0.948495 O\n0.633222 0.950724 0.116962 O\n0.366778 0.049276 0.883038 O\n0.350775 0.515562 0.361095 O\n0.649225 0.484438 0.638905 O\n0.618067 0.331701 0.157274 O\n0.381933 0.668299 0.842726 O\n0.288053 0.338679 0.542844 O\n0.711947 0.661321 0.457156 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 5.047879679200749,
"density_atomic": 0.07659901665338524,
"volume": 731.0798812653571,
"volume_molar": 7.861903485328692,
"formula_full": "Li24 Bi8 O24",
"formula_reduced": "Li3BiO3",
"formula_anonymous": "AB3C3",
"energy": -306.36256728,
"energy_per_atom": -5.47076013,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.87456728,
"band_gap": 2.2939,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.942000Z",
"spacegroup": 2
},
{
"id": "mp-620029",
"created_at": "2022-09-04T14:46:56.456842Z",
"structure_string": "Mo12 Cl24\n1.0\n5.777762 -7.400868 0.000000\n5.777762 7.400868 0.000000\n0.000000 0.000000 11.564257\nMo Cl\n12 24\ndirect\n0.374238 0.625762 0.500000 Mo\n0.353782 0.353782 0.566035 Mo\n0.646218 0.646218 0.433965 Mo\n0.146218 0.146218 0.066035 Mo\n0.933898 0.933898 0.146122 Mo\n0.125762 0.874238 0.000000 Mo\n0.566102 0.566102 0.646122 Mo\n0.066102 0.066102 0.853878 Mo\n0.853782 0.853782 0.933965 Mo\n0.874238 0.125762 0.000000 Mo\n0.433898 0.433898 0.353878 Mo\n0.625762 0.374238 0.500000 Mo\n0.958536 0.195505 0.201328 Cl\n0.416978 0.180031 0.423140 Cl\n0.319969 0.083022 0.923140 Cl\n0.347582 0.347582 0.152564 Cl\n0.195505 0.958536 0.201328 Cl\n0.083022 0.319969 0.923140 Cl\n0.804495 0.041464 0.798672 Cl\n0.287121 0.712879 0.000000 Cl\n0.652418 0.652418 0.847436 Cl\n0.787121 0.212879 0.500000 Cl\n0.847582 0.847582 0.347436 Cl\n0.458536 0.695505 0.298672 Cl\n0.583022 0.819969 0.576860 Cl\n0.180031 0.416978 0.423140 Cl\n0.916978 0.680031 0.076860 Cl\n0.819969 0.583022 0.576860 Cl\n0.304495 0.541464 0.701328 Cl\n0.041464 0.804495 0.798672 Cl\n0.712879 0.287121 0.000000 Cl\n0.680031 0.916978 0.076860 Cl\n0.212879 0.787121 0.500000 Cl\n0.152418 0.152418 0.652564 Cl\n0.541464 0.304495 0.701328 Cl\n0.695505 0.458536 0.298672 Cl\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Mo",
"Cl"
],
"chemical_system": "Cl-Mo",
"density": 3.36167795242896,
"density_atomic": 0.036400928688092936,
"volume": 988.9857566127405,
"volume_molar": 16.543920655436178,
"formula_full": "Mo12 Cl24",
"formula_reduced": "MoCl2",
"formula_anonymous": "AB2",
"energy": -222.9042816,
"energy_per_atom": -6.191785599999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.1682816,
"band_gap": 2.4548,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.948000Z",
"spacegroup": 64
},
{
"id": "mp-1207742",
"created_at": "2022-09-04T14:47:00.607547Z",
"structure_string": "Y8 Os4 C8\n1.0\n5.143372 0.000000 0.000000\n0.000000 6.457220 0.000000\n0.000000 0.000000 9.837363\nY Os C\n8 4 8\ndirect\n0.250000 0.686727 0.552083 Y\n0.750000 0.313273 0.447917 Y\n0.750000 0.813273 0.052083 Y\n0.250000 0.186727 0.947917 Y\n0.250000 0.523386 0.221654 Y\n0.750000 0.476614 0.778346 Y\n0.750000 0.976614 0.721654 Y\n0.250000 0.023386 0.278346 Y\n0.250000 0.729170 0.863873 Os\n0.750000 0.270830 0.136127 Os\n0.750000 0.770830 0.363873 Os\n0.250000 0.229170 0.636127 Os\n0.250000 0.465944 0.757891 C\n0.750000 0.534056 0.242109 C\n0.750000 0.034056 0.257891 C\n0.250000 0.965944 0.742109 C\n0.250000 0.822308 0.051389 C\n0.750000 0.177692 0.948611 C\n0.750000 0.677692 0.551389 C\n0.250000 0.322308 0.448611 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Os",
"C"
],
"chemical_system": "C-Os-Y",
"density": 7.9706335258100545,
"density_atomic": 0.06121498944352468,
"volume": 326.7173641915183,
"volume_molar": 9.837689779487533,
"formula_full": "Y8 Os4 C8",
"formula_reduced": "Y2OsC2",
"formula_anonymous": "AB2C2",
"energy": -178.02049396999996,
"energy_per_atom": -8.901024698499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.02049396999996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.951000Z",
"spacegroup": 62
},
{
"id": "mp-1003639",
"created_at": "2022-09-04T14:46:56.642949Z",
"structure_string": "Ca12 Mn16 O32\n1.0\n6.095209 0.000000 0.000000\n0.000000 11.275716 0.000000\n0.000000 0.196352 11.725269\nCa Mn O\n12 16 32\ndirect\n0.000510 0.017506 0.237378 Ca\n0.989203 0.508945 0.238689 Ca\n0.999490 0.017506 0.737378 Ca\n0.010797 0.508945 0.738689 Ca\n0.490096 0.005534 0.237378 Ca\n0.504434 0.520947 0.238040 Ca\n0.509904 0.005534 0.737378 Ca\n0.495566 0.520947 0.738040 Ca\n0.256079 0.240902 0.517959 Ca\n0.237564 0.738431 0.016285 Ca\n0.762436 0.738431 0.516285 Ca\n0.743921 0.240902 0.017959 Ca\n0.990079 0.766833 0.268929 Mn\n0.984513 0.268951 0.292688 Mn\n0.009921 0.766833 0.768929 Mn\n0.015487 0.268951 0.792688 Mn\n0.480860 0.767789 0.294752 Mn\n0.486350 0.267592 0.268527 Mn\n0.519140 0.767789 0.794752 Mn\n0.513650 0.267592 0.768527 Mn\n0.758620 0.962348 0.002661 Mn\n0.753694 0.515140 0.975708 Mn\n0.740763 0.029489 0.471044 Mn\n0.740865 0.447795 0.513060 Mn\n0.259237 0.029489 0.971044 Mn\n0.259135 0.447795 0.013060 Mn\n0.241380 0.962348 0.502661 Mn\n0.246306 0.515140 0.475708 Mn\n0.224959 0.640917 0.309956 O\n0.255865 0.155646 0.313401 O\n0.240846 0.657442 0.817942 O\n0.279123 0.144946 0.816221 O\n0.759154 0.657442 0.317942 O\n0.720877 0.144946 0.316221 O\n0.775041 0.640917 0.809956 O\n0.744135 0.155646 0.813401 O\n0.997412 0.582023 0.060093 O\n0.976690 0.081024 0.053899 O\n0.002588 0.582023 0.560093 O\n0.023310 0.081024 0.553899 O\n0.502418 0.584578 0.053198 O\n0.536377 0.076841 0.061195 O\n0.497582 0.584578 0.553198 O\n0.463623 0.076841 0.561195 O\n0.762349 0.868980 0.196171 O\n0.730026 0.354867 0.194685 O\n0.771202 0.854835 0.691485 O\n0.736517 0.368072 0.686761 O\n0.228798 0.854835 0.191485 O\n0.263483 0.368072 0.186761 O\n0.237651 0.868980 0.696171 O\n0.269974 0.354867 0.694685 O\n0.999694 0.889985 0.415529 O\n0.020839 0.394090 0.421103 O\n0.000306 0.889985 0.915529 O\n0.979161 0.394090 0.921103 O\n0.494353 0.891462 0.422930 O\n0.467074 0.395717 0.412435 O\n0.505647 0.891462 0.922930 O\n0.532926 0.395717 0.912435 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.8572884500407056,
"density_atomic": 0.0744553148869775,
"volume": 805.8524779739292,
"volume_molar": 8.088261756923004,
"formula_full": "Ca12 Mn16 O32",
"formula_reduced": "Ca3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -473.45581564,
"energy_per_atom": -7.890930260666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.78381564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9959045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.952000Z",
"spacegroup": 7
},
{
"id": "mp-1025483",
"created_at": "2022-09-04T14:47:00.462323Z",
"structure_string": "Er2 O6\n1.0\n3.221461 -5.579733 0.000000\n3.221461 5.579733 0.000000\n0.000000 0.000000 3.372533\nEr O\n2 6\ndirect\n0.666667 0.333333 0.750000 Er\n0.333333 0.666667 0.250000 Er\n0.577452 0.635181 0.750000 O\n0.422548 0.364819 0.250000 O\n0.057729 0.422548 0.750000 O\n0.942271 0.577452 0.250000 O\n0.364819 0.942271 0.750000 O\n0.635181 0.057729 0.250000 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Er",
"O"
],
"chemical_system": "Er-O",
"density": 5.896363928159246,
"density_atomic": 0.06598382504247491,
"volume": 121.24183456855168,
"volume_molar": 9.126692422155651,
"formula_full": "Er2 O6",
"formula_reduced": "ErO3",
"formula_anonymous": "AB3",
"energy": -55.4401428,
"energy_per_atom": -6.93001785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.3181428,
"band_gap": 0.2098,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.960000Z",
"spacegroup": 176
}
]
}