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=-energy_above_hull&page=12172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12170",
"results": [
{
"id": "mp-1195784",
"created_at": "2022-09-04T14:45:03.925673Z",
"structure_string": "Co2 C16 S8 F24\n1.0\n8.133864 0.000000 0.000000\n-1.834530 9.887801 0.000000\n-1.576810 -2.822717 9.798621\nCo C S F\n2 16 8 24\ndirect\n0.368936 0.402382 0.527185 Co\n0.631064 0.597618 0.472815 Co\n0.083704 0.139081 0.366835 C\n0.916296 0.860919 0.633165 C\n0.234018 0.093539 0.349728 C\n0.765982 0.906461 0.650272 C\n0.902458 0.050711 0.302631 C\n0.097542 0.949289 0.697369 C\n0.240732 0.945957 0.268703 C\n0.759268 0.054043 0.731297 C\n0.633514 0.570638 0.794450 C\n0.366486 0.429362 0.205550 C\n0.483493 0.612986 0.815869 C\n0.516507 0.387014 0.184131 C\n0.805151 0.618784 0.894834 C\n0.194849 0.381216 0.105166 C\n0.468447 0.719900 0.944956 C\n0.531553 0.280100 0.055044 C\n0.099187 0.303843 0.464926 S\n0.900813 0.696157 0.535074 S\n0.424772 0.205546 0.425321 S\n0.575228 0.794454 0.574679 S\n0.632010 0.462543 0.636986 S\n0.367990 0.537457 0.363014 S\n0.304036 0.553319 0.691705 S\n0.695964 0.446681 0.308295 S\n0.869977 0.025500 0.165146 F\n0.130023 0.974500 0.834854 F\n0.875621 0.923779 0.331403 F\n0.124379 0.076221 0.668597 F\n0.782888 0.117173 0.349999 F\n0.217112 0.882827 0.650001 F\n0.151422 0.912947 0.138878 F\n0.848578 0.087053 0.861122 F\n0.175274 0.845388 0.327184 F\n0.824726 0.154612 0.672816 F\n0.403974 0.935379 0.262406 F\n0.596026 0.064621 0.737594 F\n0.921392 0.548354 0.846746 F\n0.078608 0.451646 0.153254 F\n0.795560 0.598345 0.019228 F\n0.204440 0.401655 0.980772 F\n0.872526 0.758721 0.914987 F\n0.127474 0.241279 0.085013 F\n0.516256 0.681075 0.060089 F\n0.483744 0.318925 0.939911 F\n0.568572 0.848985 0.959086 F\n0.431428 0.151015 0.040914 F\n0.305561 0.735343 0.940583 F\n0.694439 0.264657 0.059417 F\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Co",
"C",
"S",
"F"
],
"chemical_system": "C-Co-F-S",
"density": 2.154562087266575,
"density_atomic": 0.06344660971899561,
"volume": 788.0641727185974,
"volume_molar": 9.491666752048692,
"formula_full": "Co2 C16 S8 F24",
"formula_reduced": "CoC8(SF3)4",
"formula_anonymous": "AB4C8D12",
"energy": -302.50333363,
"energy_per_atom": -6.0500666726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.11533363,
"band_gap": 0.8569,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.192000Z",
"spacegroup": 2
},
{
"id": "mp-731858",
"created_at": "2022-09-04T14:45:03.943381Z",
"structure_string": "W4 N10 Cl12\n1.0\n8.094867 0.000000 0.000000\n-3.145234 -7.680575 0.000000\n0.966609 2.913845 -9.849478\nW N Cl\n4 10 12\ndirect\n0.652660 0.234101 0.737790 W\n0.347340 0.765899 0.262210 W\n0.431227 0.722498 0.597542 W\n0.568773 0.277502 0.402458 W\n0.713434 0.121817 0.920927 N\n0.286566 0.878183 0.079073 N\n0.807844 0.035986 0.902008 N\n0.192156 0.964014 0.097992 N\n0.900007 0.950740 0.882058 N\n0.099993 0.049260 0.117942 N\n0.610039 0.289661 0.595510 N\n0.389961 0.710339 0.404490 N\n0.538332 0.957078 0.662464 N\n0.461668 0.042922 0.337536 N\n0.914729 0.191101 0.657993 Cl\n0.085271 0.808899 0.342007 Cl\n0.384278 0.199266 0.848772 Cl\n0.615722 0.800734 0.151228 Cl\n0.804456 0.514793 0.885223 Cl\n0.195544 0.485207 0.114777 Cl\n0.698157 0.665217 0.514403 Cl\n0.301843 0.334783 0.485597 Cl\n0.139056 0.694796 0.633656 Cl\n0.860944 0.305204 0.366344 Cl\n0.445147 0.636659 0.789224 Cl\n0.554853 0.363341 0.210776 Cl\n",
"nsites": 26,
"nelements": 3,
"elements": [
"W",
"N",
"Cl"
],
"chemical_system": "Cl-N-W",
"density": 3.5274753889792674,
"density_atomic": 0.04245772125946085,
"volume": 612.3738916912886,
"volume_molar": 14.183852975053595,
"formula_full": "W4 N10 Cl12",
"formula_reduced": "W2N5Cl6",
"formula_anonymous": "A2B5C6",
"energy": -176.22540698,
"energy_per_atom": -6.777900268461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.24740698,
"band_gap": 0.1063999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0034236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.711000Z",
"spacegroup": 2
},
{
"id": "mp-1173575",
"created_at": "2022-09-04T14:45:04.251482Z",
"structure_string": "Nd2 Nb6 O18\n1.0\n8.355509 0.050664 8.344402\n2.871349 4.065707 2.705296\n-2.885285 0.266068 8.420830\nNd Nb O\n2 6 18\ndirect\n0.344842 0.957313 0.001867 Nd\n0.655158 0.042687 0.998133 Nd\n0.245994 0.476667 0.266990 Nb\n0.075366 0.539140 0.751806 Nb\n0.597146 0.453639 0.259875 Nb\n0.402854 0.546361 0.740125 Nb\n0.924634 0.460860 0.248194 Nb\n0.754006 0.523333 0.733010 Nb\n0.099207 0.997679 0.233420 O\n0.092367 0.497487 0.229338 O\n0.429459 0.013565 0.210913 O\n0.359183 0.502985 0.000600 O\n0.170440 0.487533 0.504729 O\n0.246845 0.998690 0.769871 O\n0.412039 0.530216 0.242185 O\n0.258950 0.450861 0.777893 O\n0.500000 0.500000 0.500000 O\n0.753155 0.001310 0.230129 O\n0.640817 0.497015 0.999400 O\n0.570541 0.986435 0.789087 O\n0.741050 0.549139 0.222107 O\n0.587961 0.469784 0.757815 O\n0.000000 0.500000 0.000000 O\n0.829560 0.512467 0.495271 O\n0.900793 0.002321 0.766580 O\n0.907633 0.502513 0.770662 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nd",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O",
"density": 4.920174937080928,
"density_atomic": 0.06794001566809162,
"volume": 382.6905211064153,
"volume_molar": 8.863908406233014,
"formula_full": "Nd2 Nb6 O18",
"formula_reduced": "NdNb3O9",
"formula_anonymous": "AB3C9",
"energy": -242.59076057000004,
"energy_per_atom": -9.330413868076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.22476057,
"band_gap": 1.9653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.959000Z",
"spacegroup": 2
},
{
"id": "mp-1217809",
"created_at": "2022-09-04T14:45:03.610281Z",
"structure_string": "Ta12 Ga3 Te8 Se16\n1.0\n-7.627842 0.000000 0.000000\n3.806947 6.710494 0.000000\n-0.003031 -0.233149 -18.786853\nTa Ga Te Se\n12 3 8 16\ndirect\n0.208574 0.798241 0.197014 Ta\n0.544123 0.471172 0.866979 Ta\n0.873803 0.131213 0.532073 Ta\n0.593274 0.805717 0.198288 Ta\n0.926264 0.472040 0.866391 Ta\n0.259074 0.138670 0.532533 Ta\n0.340423 0.681462 0.065939 Ta\n0.669037 0.345371 0.737090 Ta\n0.001494 0.011864 0.401487 Ta\n0.191104 0.396939 0.202513 Ta\n0.528046 0.059036 0.872212 Ta\n0.856521 0.729240 0.537193 Ta\n0.681062 0.327819 0.330087 Ga\n0.990397 0.983550 0.993596 Ga\n0.348532 0.661528 0.664003 Ga\n0.971839 0.482913 0.622188 Te\n0.304763 0.149187 0.287198 Te\n0.333803 0.663846 0.803295 Te\n0.666234 0.330257 0.469331 Te\n0.997666 0.995722 0.133844 Te\n0.180115 0.360745 0.954125 Te\n0.515605 0.031173 0.621806 Te\n0.849666 0.696959 0.286812 Te\n0.497930 0.490734 0.124050 Se\n0.831831 0.156192 0.792415 Se\n0.162686 0.823304 0.458327 Se\n0.986422 0.489279 0.120195 Se\n0.318604 0.154931 0.793291 Se\n0.648079 0.820268 0.455932 Se\n0.332608 0.664459 0.299002 Se\n0.666170 0.331262 0.967178 Se\n0.999483 0.997624 0.633439 Se\n0.515508 0.030825 0.120659 Se\n0.847777 0.698737 0.789322 Se\n0.179709 0.362804 0.455074 Se\n0.180724 0.813839 0.953644 Se\n0.517826 0.480063 0.621129 Se\n0.851493 0.147531 0.286588 Se\n0.631732 0.813486 0.953756 Se\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Ta",
"Ga",
"Te",
"Se"
],
"chemical_system": "Ga-Se-Ta-Te",
"density": 8.054951483741029,
"density_atomic": 0.04055593224033477,
"volume": 961.6349038381289,
"volume_molar": 14.848976283698144,
"formula_full": "Ta12 Ga3 Te8 Se16",
"formula_reduced": "Ta12Ga3(TeSe2)8",
"formula_anonymous": "A3B8C12D16",
"energy": -268.21414801,
"energy_per_atom": -6.877285846410255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.28614801,
"band_gap": 0.0682999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.552000Z",
"spacegroup": 1
},
{
"id": "mp-1219616",
"created_at": "2022-09-04T14:45:03.623464Z",
"structure_string": "Rb4 Tl1 Sb1 Cl12\n1.0\n7.499541 0.000000 0.000000\n0.000000 7.499541 0.000000\n0.000000 0.000000 10.386217\nRb Tl Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.786437 Rb\n0.000000 0.500000 0.213563 Rb\n0.500000 0.000000 0.213563 Rb\n0.000000 0.500000 0.786437 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.748786 Cl\n0.500000 0.500000 0.266358 Cl\n0.727967 0.727967 0.500000 Cl\n0.249330 0.249330 0.000000 Cl\n0.727967 0.272033 0.500000 Cl\n0.249330 0.750670 0.000000 Cl\n0.000000 0.000000 0.251214 Cl\n0.500000 0.500000 0.733642 Cl\n0.272033 0.272033 0.500000 Cl\n0.750670 0.750670 0.000000 Cl\n0.272033 0.727967 0.500000 Cl\n0.750670 0.249330 0.000000 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"Sb",
"Cl"
],
"chemical_system": "Cl-Rb-Sb-Tl",
"density": 3.1082895286938577,
"density_atomic": 0.03081383448814095,
"volume": 584.1531993341335,
"volume_molar": 19.543626621080502,
"formula_full": "Rb4 Tl1 Sb1 Cl12",
"formula_reduced": "Rb4TlSbCl12",
"formula_anonymous": "ABC4D12",
"energy": -63.3290188,
"energy_per_atom": -3.5182788222222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.9610188,
"band_gap": 0.919,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.975000Z",
"spacegroup": 123
},
{
"id": "mp-762082",
"created_at": "2022-09-04T14:45:03.639034Z",
"structure_string": "Th2 H20 N8 O34\n1.0\n0.000000 5.598988 11.447747\n5.308686 0.000000 11.447747\n5.308686 5.598988 0.000000\nTh H N O\n2 20 8 34\ndirect\n0.253591 0.246409 0.246409 Th\n0.003591 0.996409 0.996409 Th\n0.117107 0.119873 0.263087 H\n0.499933 0.263087 0.119873 H\n0.297126 0.950550 0.364626 H\n0.471880 0.660348 0.401323 H\n0.130127 0.132893 0.750067 H\n0.271008 0.505776 0.677185 H\n0.303166 0.765803 0.659964 H\n0.271067 0.659964 0.765803 H\n0.546032 0.677185 0.505776 H\n0.986913 0.750067 0.132893 H\n0.466449 0.401323 0.660348 H\n0.299450 0.952874 0.862301 H\n0.387699 0.364626 0.950550 H\n0.589652 0.778120 0.783551 H\n0.744224 0.978992 0.703968 H\n0.484197 0.946834 0.978933 H\n0.590036 0.978933 0.946834 H\n0.572815 0.703968 0.978992 H\n0.848677 0.783551 0.778120 H\n0.885374 0.862301 0.952874 H\n0.312354 0.676981 0.220524 N\n0.146696 0.506970 0.451027 N\n0.798973 0.354693 0.103304 N\n0.029476 0.459859 0.937646 N\n0.573019 0.937646 0.459859 N\n0.743030 0.103304 0.354693 N\n0.895307 0.451027 0.506970 N\n0.790141 0.220524 0.676981 N\n0.097373 0.310886 0.004328 O\n0.061426 0.565830 0.322204 O\n0.245672 0.662586 0.152627 O\n0.258198 0.821989 0.165928 O\n0.412511 0.295506 0.072543 O\n0.481626 0.018374 0.018375 O\n0.219440 0.072543 0.295506 O\n0.050539 0.322204 0.565830 O\n0.104741 0.611285 0.532089 O\n0.420731 0.562776 0.332450 O\n0.276428 0.334339 0.489344 O\n0.717911 0.498114 0.145259 O\n0.684170 0.188574 0.199461 O\n0.587414 0.004328 0.310886 O\n0.432986 0.743119 0.474060 O\n0.428011 0.991802 0.496115 O\n0.954494 0.837489 0.030560 O\n0.231625 0.768374 0.768374 O\n0.177457 0.030560 0.837489 O\n0.084072 0.496115 0.991802 O\n0.349835 0.474060 0.743119 O\n0.927796 0.199461 0.188574 O\n0.638715 0.145259 0.498114 O\n0.899889 0.489344 0.334339 O\n0.687224 0.829269 0.565958 O\n0.684042 0.332450 0.562776 O\n0.915661 0.973572 0.350111 O\n0.751886 0.532089 0.611285 O\n0.506881 0.817014 0.900165 O\n0.753885 0.165928 0.821989 O\n0.775940 0.900165 0.817014 O\n0.939114 0.152627 0.662586 O\n0.760656 0.350111 0.973572 O\n0.917550 0.565958 0.829269 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Th",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Th",
"density": 2.782335432093834,
"density_atomic": 0.09404449539826402,
"volume": 680.5289318526279,
"volume_molar": 6.403501591982771,
"formula_full": "Th2 H20 N8 O34",
"formula_reduced": "ThH10N4O17",
"formula_anonymous": "AB4C10D17",
"energy": -404.60017847,
"energy_per_atom": -6.32187778859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.24217847,
"band_gap": 3.4827,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.957000Z",
"spacegroup": 43
},
{
"id": "mp-865809",
"created_at": "2022-09-04T14:45:03.714163Z",
"structure_string": "Ti1 Tc2 Sb1\n1.0\n0.000000 3.171476 3.171476\n3.171476 0.000000 3.171476\n3.171476 3.171476 0.000000\nTi Tc Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Tc",
"Sb"
],
"chemical_system": "Sb-Tc-Ti",
"density": 9.516408431922637,
"density_atomic": 0.06269684801887586,
"volume": 63.799060501346695,
"volume_molar": 9.60517306737165,
"formula_full": "Ti1 Tc2 Sb1",
"formula_reduced": "TiTc2Sb",
"formula_anonymous": "ABC2",
"energy": -34.34902232,
"energy_per_atom": -8.58725558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.15702232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.340000Z",
"spacegroup": 225
},
{
"id": "mp-570326",
"created_at": "2022-09-04T14:45:03.813333Z",
"structure_string": "Cs2 Cr2 Cl6\n1.0\n3.697544 -6.404335 0.000000\n3.697544 6.404335 0.000000\n0.000000 0.000000 6.173242\nCs Cr Cl\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.154436 0.845564 0.250000 Cl\n0.691128 0.845564 0.250000 Cl\n0.154436 0.308872 0.250000 Cl\n0.845564 0.691128 0.750000 Cl\n0.308872 0.154436 0.750000 Cl\n0.845564 0.154436 0.750000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Cr",
"Cl"
],
"chemical_system": "Cl-Cr-Cs",
"density": 3.3084918680833137,
"density_atomic": 0.03420340243439339,
"volume": 292.36857412596044,
"volume_molar": 17.60684707187028,
"formula_full": "Cs2 Cr2 Cl6",
"formula_reduced": "CsCrCl3",
"formula_anonymous": "ABC3",
"energy": -49.66850397,
"energy_per_atom": -4.966850397,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.98450397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.890000Z",
"spacegroup": 194
},
{
"id": "mp-1201693",
"created_at": "2022-09-04T14:45:04.091140Z",
"structure_string": "Ca2 Al4 Si8 O28\n1.0\n6.650177 7.519304 0.000000\n-6.650177 7.519304 0.000000\n0.000000 2.715766 7.058168\nCa Al Si O\n2 4 8 28\ndirect\n0.987521 0.518213 0.763219 Ca\n0.481787 0.012479 0.236781 Ca\n0.053489 0.202181 0.761880 Al\n0.797819 0.946511 0.238120 Al\n0.669675 0.588654 0.767161 Al\n0.411346 0.330325 0.232839 Al\n0.090478 0.390800 0.341191 Si\n0.609200 0.909522 0.658809 Si\n0.934620 0.230503 0.175630 Si\n0.769497 0.065380 0.824370 Si\n0.698786 0.465558 0.177475 Si\n0.534442 0.301214 0.822525 Si\n0.855811 0.623605 0.345826 Si\n0.376395 0.144189 0.654174 Si\n0.996563 0.531687 0.270020 O\n0.468313 0.003437 0.729980 O\n0.999048 0.292554 0.946578 O\n0.707446 0.000952 0.053422 O\n0.761955 0.536137 0.950362 O\n0.463863 0.238045 0.049638 O\n0.062453 0.357415 0.572746 O\n0.642585 0.937547 0.427254 O\n0.824175 0.598735 0.576557 O\n0.401265 0.175825 0.423443 O\n0.250763 0.416245 0.234998 O\n0.583755 0.749237 0.765002 O\n0.881474 0.784120 0.241825 O\n0.215880 0.118526 0.758175 O\n0.041243 0.258832 0.289792 O\n0.741168 0.958757 0.710208 O\n0.723424 0.570931 0.297738 O\n0.429069 0.276576 0.702262 O\n0.788611 0.319973 0.235874 O\n0.680027 0.211389 0.764126 O\n0.562969 0.461662 0.779570 O\n0.538338 0.437031 0.220430 O\n0.931634 0.090115 0.773737 O\n0.909885 0.068366 0.226263 O\n0.236044 0.525825 0.749578 O\n0.474175 0.763956 0.250422 O\n0.005175 0.740166 0.846400 O\n0.259834 0.994825 0.153600 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.024850521101772,
"density_atomic": 0.059499930091428684,
"volume": 705.8831823073074,
"volume_molar": 10.121256866598445,
"formula_full": "Ca2 Al4 Si8 O28",
"formula_reduced": "CaAl2(Si2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -319.58436921,
"energy_per_atom": -7.609151647857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.34836921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0011333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.741000Z",
"spacegroup": 5
},
{
"id": "mp-1173765",
"created_at": "2022-09-04T14:45:04.269484Z",
"structure_string": "Na8 Ti4 Fe4 P12 O48\n1.0\n7.593811 -0.011806 4.599955\n2.588827 7.145518 4.596662\n-0.041295 -0.037179 17.759803\nNa Ti Fe P O\n8 4 4 12 48\ndirect\n0.004194 0.013595 0.993373 Na\n0.001477 0.016239 0.492520 Na\n0.384502 0.750167 0.058557 Na\n0.491120 0.480658 0.261540 Na\n0.886177 0.609168 0.123136 Na\n0.476027 0.518223 0.752360 Na\n0.615394 0.247432 0.943496 Na\n0.882761 0.620022 0.626601 Na\n0.147439 0.139507 0.571954 Ti\n0.357073 0.354952 0.678381 Ti\n0.641999 0.643130 0.326574 Ti\n0.853821 0.861063 0.423355 Ti\n0.139768 0.151601 0.073687 Fe\n0.355722 0.346076 0.180585 Fe\n0.643509 0.654541 0.823568 Fe\n0.860556 0.849892 0.921716 Fe\n0.037692 0.747375 0.230149 P\n0.460645 0.037382 0.375463 P\n0.751264 0.454158 0.021248 P\n0.251788 0.535169 0.480399 P\n0.536599 0.953111 0.126810 P\n0.040112 0.750120 0.725854 P\n0.961341 0.247760 0.272161 P\n0.460789 0.049028 0.874240 P\n0.752520 0.462420 0.520894 P\n0.252758 0.544931 0.979581 P\n0.538378 0.964032 0.624045 P\n0.964843 0.246245 0.769029 P\n0.124333 0.283471 0.259934 O\n0.284409 0.524989 0.062982 O\n0.061395 0.914449 0.138893 O\n0.498765 0.127811 0.140636 O\n0.988955 0.792918 0.316058 O\n0.222165 0.580680 0.222340 O\n0.279663 0.058175 0.460857 O\n0.445988 0.215731 0.291120 O\n0.211925 0.368812 0.496838 O\n0.577424 0.440320 0.112034 O\n0.078826 0.716890 0.470405 O\n0.375907 0.969434 0.108789 O\n0.627443 0.994201 0.399691 O\n0.131350 0.292141 0.748790 O\n0.920165 0.273891 0.032256 O\n0.422096 0.560661 0.390513 O\n0.783767 0.625976 0.005325 O\n0.284224 0.501003 0.566151 O\n0.571896 0.769479 0.211568 O\n0.068347 0.922955 0.635651 O\n0.502836 0.131689 0.643863 O\n0.723752 0.930378 0.042374 O\n0.006879 0.782588 0.810302 O\n0.225415 0.582149 0.711625 O\n0.776644 0.418839 0.286105 O\n0.985736 0.224219 0.186564 O\n0.278986 0.063228 0.959914 O\n0.498810 0.867587 0.355777 O\n0.932669 0.075723 0.362484 O\n0.430676 0.229195 0.788273 O\n0.713316 0.505748 0.434897 O\n0.223254 0.369508 0.999924 O\n0.580586 0.436507 0.609976 O\n0.079007 0.723224 0.968640 O\n0.873143 0.702363 0.246888 O\n0.372182 0.002383 0.601639 O\n0.622732 0.031088 0.892236 O\n0.922806 0.280202 0.530171 O\n0.424745 0.560824 0.888387 O\n0.791936 0.625997 0.508388 O\n0.562380 0.779240 0.707006 O\n0.724056 0.936625 0.540028 O\n0.781473 0.417565 0.777092 O\n0.004799 0.207607 0.683262 O\n0.502063 0.875852 0.857493 O\n0.938423 0.082606 0.861339 O\n0.709706 0.484286 0.938644 O\n0.879674 0.712795 0.734605 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Na",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P-Ti",
"density": 2.986977130598573,
"density_atomic": 0.07863955702001506,
"volume": 966.4347420046727,
"volume_molar": 7.6579026996137145,
"formula_full": "Na8 Ti4 Fe4 P12 O48",
"formula_reduced": "Na2TiFe(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -585.19020708,
"energy_per_atom": -7.699871145789475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.19020708,
"band_gap": 0.0059999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9993819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.684000Z",
"spacegroup": 1
},
{
"id": "mp-768572",
"created_at": "2022-09-04T14:45:04.448850Z",
"structure_string": "Y2 Al6 O12\n1.0\n4.641858 5.598645 0.000000\n-4.641858 5.598645 0.000000\n0.000000 2.938271 5.101938\nY Al O\n2 6 12\ndirect\n0.261146 0.738854 0.750000 Y\n0.738854 0.261146 0.250000 Y\n0.208081 0.356891 0.245080 Al\n0.826754 0.173246 0.750000 Al\n0.356891 0.208081 0.745080 Al\n0.643109 0.791919 0.254920 Al\n0.173246 0.826754 0.250000 Al\n0.791919 0.643109 0.754920 Al\n0.387646 0.275130 0.404022 O\n0.843834 0.386975 0.808345 O\n0.787548 0.006786 0.080462 O\n0.275130 0.387646 0.904022 O\n0.993214 0.212452 0.419538 O\n0.613025 0.156166 0.691655 O\n0.386975 0.843834 0.308345 O\n0.006786 0.787548 0.580462 O\n0.724870 0.612354 0.095978 O\n0.212452 0.993214 0.919538 O\n0.156166 0.613025 0.191655 O\n0.612354 0.724870 0.595978 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Al",
"O"
],
"chemical_system": "Al-O-Y",
"density": 3.3294360997765944,
"density_atomic": 0.07542061024820637,
"volume": 265.17950377464143,
"volume_molar": 7.98474149198921,
"formula_full": "Y2 Al6 O12",
"formula_reduced": "YAl3O6",
"formula_anonymous": "AB3C6",
"energy": -165.04050175,
"energy_per_atom": -8.2520250875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.79650175,
"band_gap": 4.122,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.881000Z",
"spacegroup": 15
},
{
"id": "mp-1197873",
"created_at": "2022-09-04T14:45:03.710753Z",
"structure_string": "Cr12 N36 O48\n1.0\n7.936100 0.000000 0.000000\n0.000000 9.763192 0.000000\n0.000000 0.000000 24.377501\nCr N O\n12 36 48\ndirect\n0.372052 0.690268 0.084934 Cr\n0.127948 0.190268 0.415066 Cr\n0.627948 0.309732 0.584934 Cr\n0.872052 0.809732 0.915066 Cr\n0.627948 0.309732 0.915066 Cr\n0.872052 0.809732 0.584934 Cr\n0.372052 0.690268 0.415066 Cr\n0.127948 0.190268 0.084934 Cr\n0.818527 0.636930 0.250000 Cr\n0.681473 0.136930 0.250000 Cr\n0.181473 0.363070 0.750000 Cr\n0.318527 0.863070 0.750000 Cr\n0.468625 0.525880 0.085335 N\n0.031375 0.025880 0.414665 N\n0.531375 0.474120 0.585335 N\n0.968625 0.974120 0.914665 N\n0.531375 0.474120 0.914665 N\n0.968625 0.974120 0.585335 N\n0.468625 0.525880 0.414665 N\n0.031375 0.025880 0.085335 N\n0.151625 0.628530 0.076185 N\n0.348375 0.128530 0.423815 N\n0.848375 0.371470 0.576185 N\n0.651625 0.871470 0.923815 N\n0.848375 0.371470 0.923815 N\n0.651625 0.871470 0.576185 N\n0.151625 0.628530 0.423815 N\n0.348375 0.128530 0.076185 N\n0.570648 0.792106 0.093046 N\n0.929352 0.292106 0.406954 N\n0.429352 0.207894 0.593046 N\n0.070648 0.707894 0.906954 N\n0.429352 0.207894 0.906954 N\n0.070648 0.707894 0.593046 N\n0.570648 0.792106 0.406954 N\n0.929352 0.292106 0.093046 N\n0.972603 0.779059 0.250000 N\n0.527397 0.279059 0.250000 N\n0.027397 0.220941 0.750000 N\n0.472603 0.720941 0.750000 N\n0.653045 0.723335 0.250000 N\n0.846955 0.223335 0.250000 N\n0.346955 0.276665 0.750000 N\n0.153045 0.776665 0.750000 N\n0.110316 0.478650 0.250000 N\n0.389684 0.978650 0.250000 N\n0.889684 0.521350 0.750000 N\n0.610316 0.021350 0.750000 N\n0.395848 0.702308 0.001022 O\n0.104152 0.202308 0.498978 O\n0.604152 0.297692 0.501022 O\n0.895848 0.797692 0.998978 O\n0.604152 0.297692 0.998978 O\n0.895848 0.797692 0.501022 O\n0.395848 0.702308 0.498978 O\n0.104152 0.202308 0.001022 O\n0.344730 0.682019 0.168702 O\n0.155270 0.182019 0.331298 O\n0.655270 0.317981 0.668702 O\n0.844730 0.817981 0.831298 O\n0.655270 0.317981 0.831298 O\n0.844730 0.817981 0.668702 O\n0.344730 0.682019 0.331298 O\n0.155270 0.182019 0.168702 O\n0.324523 0.816667 0.016006 O\n0.175477 0.316667 0.483994 O\n0.675477 0.183333 0.516006 O\n0.824523 0.683333 0.983994 O\n0.675477 0.183333 0.983994 O\n0.824523 0.683333 0.516006 O\n0.324523 0.816667 0.483994 O\n0.175477 0.316667 0.016006 O\n0.282236 0.799700 0.153570 O\n0.217764 0.299700 0.346430 O\n0.717764 0.200300 0.653570 O\n0.782236 0.700300 0.846430 O\n0.717764 0.200300 0.846430 O\n0.782236 0.700300 0.653570 O\n0.282236 0.799700 0.346430 O\n0.217764 0.299700 0.153570 O\n0.872087 0.612559 0.170611 O\n0.627913 0.112559 0.329389 O\n0.127913 0.387441 0.670611 O\n0.372087 0.887441 0.829389 O\n0.127913 0.387441 0.829389 O\n0.372087 0.887441 0.670611 O\n0.872087 0.612559 0.329389 O\n0.627913 0.112559 0.170611 O\n0.789860 0.504000 0.188441 O\n0.710140 0.004000 0.311559 O\n0.210140 0.496000 0.688441 O\n0.289860 0.996000 0.811559 O\n0.210140 0.496000 0.811559 O\n0.289860 0.996000 0.688441 O\n0.789860 0.504000 0.311559 O\n0.710140 0.004000 0.188441 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O",
"density": 1.667006204548255,
"density_atomic": 0.05082566720148336,
"volume": 1888.809439912246,
"volume_molar": 11.848621162466987,
"formula_full": "Cr12 N36 O48",
"formula_reduced": "CrN3O4",
"formula_anonymous": "AB3C4",
"energy": -525.98220107,
"energy_per_atom": -5.478981261145833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.2662010700001,
"band_gap": 0.7370000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.096000Z",
"spacegroup": 62
}
]
}