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_uncorrected&page=1732",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=1730",
"results": [
{
"id": "mp-21860",
"created_at": "2022-09-04T14:43:19.177494Z",
"structure_string": "Ta8 V4 O24\n1.0\n4.840741 0.000000 0.000000\n0.000000 -4.840741 9.245500\n0.000000 -9.681482 0.000000\nTa V O\n8 4 24\ndirect\n0.500000 0.830539 0.834730 Ta\n0.500000 0.830539 0.334730 Ta\n0.000000 0.330539 0.334730 Ta\n0.000000 0.330539 0.834730 Ta\n0.500000 0.169461 0.165270 Ta\n0.500000 0.169461 0.665270 Ta\n0.000000 0.669461 0.165270 Ta\n0.000000 0.669461 0.665270 Ta\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.314598 0.000000 0.342701 O\n0.314598 0.000000 0.842701 O\n0.185402 0.500000 0.842701 O\n0.185402 0.500000 0.342701 O\n0.814598 0.500000 0.157299 O\n0.814598 0.500000 0.657299 O\n0.685402 0.000000 0.157299 O\n0.685402 0.000000 0.657299 O\n0.705766 0.678572 0.807831 O\n0.705766 0.678572 0.307831 O\n0.294234 0.678572 0.013597 O\n0.294234 0.678572 0.513597 O\n0.705766 0.321428 0.986403 O\n0.705766 0.321428 0.486403 O\n0.205766 0.178572 0.013597 O\n0.205766 0.178572 0.513597 O\n0.794234 0.178572 0.307831 O\n0.794234 0.178572 0.807831 O\n0.794234 0.821428 0.986403 O\n0.794234 0.821428 0.486403 O\n0.294234 0.321428 0.192169 O\n0.294234 0.321428 0.692169 O\n0.205766 0.821428 0.692169 O\n0.205766 0.821428 0.192169 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"V",
"O"
],
"chemical_system": "O-Ta-V",
"density": 7.8001118364078454,
"density_atomic": 0.08308419355539651,
"volume": 433.2954134771369,
"volume_molar": 7.248238807282554,
"formula_full": "Ta8 V4 O24",
"formula_reduced": "Ta2VO6",
"formula_anonymous": "AB2C6",
"energy": -362.41058928,
"energy_per_atom": -10.066960813333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.12258928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.526000Z",
"spacegroup": 136
},
{
"id": "mp-1200580",
"created_at": "2022-09-04T14:42:56.383108Z",
"structure_string": "H28 C4 N16 O10\n1.0\n0.000000 0.000000 4.831254\n9.406279 0.000000 2.415627\n0.000000 12.557110 2.415627\nH C N O\n28 4 16 10\ndirect\n0.785481 0.032025 0.583511 H\n0.401017 0.967975 0.416489 H\n0.567506 0.467975 0.083511 H\n0.118992 0.532025 0.916489 H\n0.711766 0.196772 0.518105 H\n0.426643 0.803228 0.481895 H\n0.658538 0.303228 0.018105 H\n0.979871 0.696772 0.981895 H\n0.103262 0.343312 0.678803 H\n0.125377 0.656688 0.321197 H\n0.196574 0.156688 0.178803 H\n0.532065 0.843312 0.821197 H\n0.881746 0.383456 0.579714 H\n0.844916 0.616544 0.420286 H\n0.015202 0.116544 0.079714 H\n0.211460 0.883456 0.920286 H\n0.197949 0.114907 0.755633 H\n0.068489 0.885093 0.244367 H\n0.062857 0.385093 0.255633 H\n0.703582 0.614907 0.744367 H\n0.042463 0.987989 0.707651 H\n0.738104 0.012011 0.292349 H\n0.780453 0.512011 0.207651 H\n0.500114 0.487989 0.792349 H\n0.386381 0.544479 0.552025 H\n0.482884 0.455521 0.447975 H\n0.680860 0.955521 0.052025 H\n0.688405 0.044479 0.947975 H\n0.968461 0.177144 0.633356 C\n0.778960 0.822856 0.366644 C\n0.895604 0.322856 0.133356 C\n0.351817 0.677144 0.866644 C\n0.063501 0.756305 0.622538 N\n0.442344 0.243695 0.377462 N\n0.569806 0.743695 0.122538 N\n0.436039 0.256305 0.877462 N\n0.822375 0.130591 0.568577 N\n0.521543 0.869409 0.431423 N\n0.702966 0.369409 0.068577 N\n0.140952 0.630591 0.931423 N\n0.991480 0.311757 0.628295 N\n0.931532 0.688243 0.371705 N\n0.053237 0.188243 0.128295 N\n0.369775 0.811757 0.871705 N\n0.097435 0.083922 0.700197 N\n0.881554 0.916078 0.299803 N\n0.931356 0.416078 0.200197 N\n0.547632 0.583922 0.799803 N\n0.052743 0.627345 0.636139 O\n0.316227 0.372655 0.363861 O\n0.430088 0.872655 0.136139 O\n0.438882 0.127345 0.863861 O\n0.862170 0.845581 0.681151 O\n0.388902 0.154419 0.318849 O\n0.457751 0.654419 0.181151 O\n0.293321 0.345581 0.818849 O\n0.563896 0.500000 0.500000 O\n0.813896 0.000000 0.000000 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.3396310813614423,
"density_atomic": 0.10163904314082277,
"volume": 570.6468519153602,
"volume_molar": 5.925027011181337,
"formula_full": "H28 C4 N16 O10",
"formula_reduced": "H14C2N8O5",
"formula_anonymous": "A2B5C8D14",
"energy": -351.7513651,
"energy_per_atom": -6.064678708620689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.1053651,
"band_gap": 2.7816,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0462236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.504000Z",
"spacegroup": 43
},
{
"id": "mp-651682",
"created_at": "2022-09-04T14:47:23.637242Z",
"structure_string": "Cu6 B14 I2 O26\n1.0\n0.000000 6.069753 6.069753\n6.069753 0.000000 6.069753\n6.069753 6.069753 0.000000\nCu B I O\n6 14 2 26\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.919510 0.919510 0.241470 B\n0.419510 0.419510 0.419510 B\n0.919510 0.919510 0.919510 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.750000 0.250000 B\n0.419510 0.419510 0.741470 B\n0.919510 0.241470 0.919510 B\n0.419510 0.741470 0.419510 B\n0.250000 0.750000 0.750000 B\n0.750000 0.250000 0.750000 B\n0.241470 0.919510 0.919510 B\n0.250000 0.250000 0.750000 B\n0.741470 0.419510 0.419510 B\n0.750000 0.750000 0.750000 I\n0.250000 0.250000 0.250000 I\n0.741297 0.295208 0.899116 O\n0.399116 0.241297 0.564379 O\n0.899116 0.295208 0.064379 O\n0.241297 0.564379 0.399116 O\n0.000000 0.000000 0.000000 O\n0.295208 0.064379 0.899116 O\n0.241297 0.795208 0.564379 O\n0.500000 0.500000 0.500000 O\n0.564379 0.795208 0.399116 O\n0.741297 0.064379 0.295208 O\n0.795208 0.241297 0.399116 O\n0.741297 0.899116 0.064379 O\n0.399116 0.795208 0.241297 O\n0.064379 0.295208 0.741297 O\n0.795208 0.564379 0.241297 O\n0.399116 0.564379 0.795208 O\n0.795208 0.399116 0.564379 O\n0.064379 0.899116 0.295208 O\n0.899116 0.741297 0.295208 O\n0.564379 0.399116 0.241297 O\n0.064379 0.741297 0.899116 O\n0.564379 0.241297 0.795208 O\n0.295208 0.741297 0.064379 O\n0.899116 0.064379 0.741297 O\n0.241297 0.399116 0.795208 O\n0.295208 0.899116 0.741297 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cu",
"B",
"I",
"O"
],
"chemical_system": "B-Cu-I-O",
"density": 4.464403543344904,
"density_atomic": 0.10732433010858919,
"volume": 447.2424840801177,
"volume_molar": 5.611160818713601,
"formula_full": "Cu6 B14 I2 O26",
"formula_reduced": "Cu3B7IO13",
"formula_anonymous": "AB3C7D13",
"energy": -357.72509219,
"energy_per_atom": -7.452606087291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.10509219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.108000Z",
"spacegroup": 219
},
{
"id": "mp-1196883",
"created_at": "2022-09-04T14:41:28.434498Z",
"structure_string": "Rb4 Sc4 P8 O32\n1.0\n9.167104 0.000000 0.000000\n0.000000 5.401200 0.000000\n0.000000 0.927006 15.366151\nRb Sc P O\n4 4 8 32\ndirect\n0.018531 0.734895 0.612085 Rb\n0.518531 0.265105 0.887915 Rb\n0.981469 0.265105 0.387915 Rb\n0.481469 0.734895 0.112085 Rb\n0.542195 0.739302 0.652959 Sc\n0.042195 0.260698 0.847041 Sc\n0.457805 0.260698 0.347041 Sc\n0.957805 0.739302 0.152959 Sc\n0.336348 0.266119 0.565584 P\n0.836348 0.733881 0.934416 P\n0.663652 0.733881 0.434416 P\n0.163652 0.266119 0.065584 P\n0.263446 0.778443 0.815830 P\n0.763446 0.221557 0.684170 P\n0.736554 0.221557 0.184170 P\n0.236554 0.778443 0.315830 P\n0.435024 0.059390 0.605723 O\n0.935024 0.940610 0.894277 O\n0.564976 0.940610 0.394277 O\n0.064976 0.059390 0.105723 O\n0.342158 0.265545 0.465165 O\n0.842158 0.734455 0.034835 O\n0.657842 0.734455 0.534835 O\n0.157842 0.265545 0.965165 O\n0.385314 0.523545 0.593105 O\n0.885314 0.476455 0.906895 O\n0.614686 0.476455 0.406895 O\n0.114686 0.523545 0.093105 O\n0.676602 0.779576 0.906846 O\n0.176602 0.220424 0.593154 O\n0.323398 0.220424 0.093154 O\n0.823398 0.779576 0.406846 O\n0.400753 0.728167 0.760427 O\n0.900753 0.271833 0.739573 O\n0.599247 0.271833 0.239573 O\n0.099247 0.728167 0.260427 O\n0.147488 0.582316 0.797605 O\n0.647488 0.417684 0.702395 O\n0.852512 0.417684 0.202395 O\n0.352512 0.582316 0.297605 O\n0.203772 0.041580 0.794212 O\n0.703772 0.958420 0.705788 O\n0.796228 0.958420 0.205788 O\n0.296228 0.041580 0.294212 O\n0.326027 0.756496 0.909588 O\n0.826027 0.243504 0.590412 O\n0.673973 0.243504 0.090412 O\n0.173973 0.756496 0.409588 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"P",
"O"
],
"chemical_system": "O-P-Rb-Sc",
"density": 2.7968461979560346,
"density_atomic": 0.06308901158665439,
"volume": 760.8297989273577,
"volume_molar": 9.545466965714677,
"formula_full": "Rb4 Sc4 P8 O32",
"formula_reduced": "RbSc(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -361.08744582,
"energy_per_atom": -7.522655121250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.10344582,
"band_gap": 0.0048,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0133935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.219000Z",
"spacegroup": 14
},
{
"id": "mp-1204122",
"created_at": "2022-09-04T14:39:48.174604Z",
"structure_string": "La8 Si4 C4 N8 O16\n1.0\n12.916216 0.000000 0.000000\n0.000000 6.575295 0.000000\n0.000000 1.759922 6.444158\nLa Si C N O\n8 4 4 8 16\ndirect\n0.099143 0.588314 0.218872 La\n0.599143 0.411686 0.281128 La\n0.900857 0.411686 0.781128 La\n0.400857 0.588314 0.718872 La\n0.854805 0.969560 0.330214 La\n0.354805 0.030440 0.169786 La\n0.145195 0.030440 0.669786 La\n0.645195 0.969560 0.830214 La\n0.900729 0.907711 0.812800 Si\n0.400729 0.092289 0.687200 Si\n0.099271 0.092289 0.187200 Si\n0.599271 0.907711 0.312800 Si\n0.848173 0.474001 0.268629 C\n0.348173 0.525999 0.231371 C\n0.151827 0.525999 0.731371 C\n0.651827 0.474001 0.768629 C\n0.902273 0.574733 0.361638 N\n0.402273 0.425267 0.138362 N\n0.097727 0.425267 0.638362 N\n0.597727 0.574733 0.861638 N\n0.795746 0.370436 0.175900 N\n0.295746 0.629564 0.324100 N\n0.204254 0.629564 0.824100 N\n0.704254 0.370436 0.675900 N\n0.052046 0.894041 0.370680 O\n0.552046 0.105959 0.129320 O\n0.947954 0.105959 0.629320 O\n0.447954 0.894041 0.870680 O\n0.993026 0.746745 0.915692 O\n0.493026 0.253255 0.584308 O\n0.006974 0.253255 0.084308 O\n0.506974 0.746745 0.415692 O\n0.833713 0.025449 0.959430 O\n0.333713 0.974551 0.540570 O\n0.166287 0.974551 0.040570 O\n0.666287 0.025449 0.459430 O\n0.819997 0.776986 0.702871 O\n0.319997 0.223014 0.797129 O\n0.180003 0.223014 0.297129 O\n0.680003 0.776986 0.202871 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Si",
"C",
"N",
"O"
],
"chemical_system": "C-La-N-O-Si",
"density": 4.974958987167388,
"density_atomic": 0.0730875274421926,
"volume": 547.2890026501082,
"volume_molar": 8.23962852589741,
"formula_full": "La8 Si4 C4 N8 O16",
"formula_reduced": "La2SiC(NO2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -352.9658229,
"energy_per_atom": -8.824145572499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.0858229,
"band_gap": 3.700600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.999000Z",
"spacegroup": 14
},
{
"id": "mp-1200274",
"created_at": "2022-09-04T14:40:35.395355Z",
"structure_string": "Na4 Sr2 P4 H32 S12 O16\n1.0\n-7.475368 -4.722486 0.000000\n7.475368 -4.722486 0.000000\n1.384902 4.722486 13.107028\nNa Sr P H S O\n4 2 4 32 12 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.437839 0.187839 0.250000 Na\n0.562161 0.812161 0.750000 Na\n0.999056 0.749056 0.250000 Sr\n0.000944 0.250944 0.750000 Sr\n0.602379 0.961259 0.042951 P\n0.418308 0.559428 0.457049 P\n0.397621 0.038741 0.957049 P\n0.581692 0.440572 0.542951 P\n0.610977 0.690217 0.195061 H\n0.995156 0.415916 0.304939 H\n0.389023 0.309783 0.804939 H\n0.004844 0.584084 0.695061 H\n0.643388 0.642093 0.298621 H\n0.843472 0.344767 0.201379 H\n0.356612 0.357907 0.701379 H\n0.156528 0.655233 0.798621 H\n0.033535 0.036135 0.124257 H\n0.411877 0.909278 0.375743 H\n0.966465 0.963865 0.875743 H\n0.588123 0.090722 0.624257 H\n0.124139 0.940400 0.080301 H\n0.360099 0.043838 0.419699 H\n0.875861 0.059600 0.919699 H\n0.639901 0.956162 0.580301 H\n0.701390 0.471538 0.049284 H\n0.922254 0.652105 0.450716 H\n0.298610 0.528462 0.950716 H\n0.077746 0.347895 0.549284 H\n0.754569 0.648715 0.021144 H\n0.127570 0.733425 0.478856 H\n0.245431 0.351285 0.978856 H\n0.872430 0.266575 0.521144 H\n0.223274 0.567774 0.217040 H\n0.850735 0.006235 0.282960 H\n0.776726 0.432226 0.782960 H\n0.149265 0.993765 0.717040 H\n0.306763 0.729692 0.171808 H\n0.057884 0.134955 0.328192 H\n0.693237 0.270308 0.828192 H\n0.942116 0.865045 0.671808 H\n0.549222 0.738376 0.952939 S\n0.285437 0.596282 0.547061 S\n0.450778 0.261624 0.047061 S\n0.714563 0.403718 0.452939 S\n0.849234 0.157185 0.062780 S\n0.594405 0.786454 0.437220 S\n0.150766 0.842815 0.937220 S\n0.405595 0.213546 0.562780 S\n0.569435 0.940545 0.181184 S\n0.259361 0.388251 0.318816 S\n0.430565 0.059455 0.818816 S\n0.740639 0.611749 0.681184 S\n0.667232 0.629854 0.234271 O\n0.895583 0.432961 0.265729 O\n0.332768 0.370146 0.765729 O\n0.104417 0.567039 0.734271 O\n0.109146 0.980172 0.144620 O\n0.335553 0.964526 0.355380 O\n0.890854 0.019828 0.855380 O\n0.664447 0.035474 0.644620 O\n0.808238 0.581113 0.054623 O\n0.026490 0.753615 0.445377 O\n0.191762 0.418887 0.945377 O\n0.973510 0.246385 0.554623 O\n0.192038 0.641289 0.174875 O\n0.966415 0.017163 0.325125 O\n0.807962 0.358711 0.825125 O\n0.033585 0.982837 0.674875 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"Sr",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S-Sr",
"density": 1.9094208249898112,
"density_atomic": 0.07564157462117391,
"volume": 925.4170124111259,
"volume_molar": 7.961416443483525,
"formula_full": "Na4 Sr2 P4 H32 S12 O16",
"formula_reduced": "Na2SrP2H16(S3O4)2",
"formula_anonymous": "AB2C2D6E8F16",
"energy": -356.09950643,
"energy_per_atom": -5.087135806142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.07150643,
"band_gap": 3.2413,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2846136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.414000Z",
"spacegroup": 15
},
{
"id": "mp-1245675",
"created_at": "2022-09-04T14:44:24.537603Z",
"structure_string": "Ru8 C16 N16\n1.0\n6.061043 0.000000 0.000000\n0.000000 7.120129 0.000000\n0.000000 0.000000 11.454236\nRu C N\n8 16 16\ndirect\n0.501528 0.112928 0.369172 Ru\n0.001528 0.387072 0.630828 Ru\n0.498472 0.612928 0.130828 Ru\n0.998472 0.887072 0.869172 Ru\n0.498472 0.887072 0.630828 Ru\n0.998472 0.612928 0.369172 Ru\n0.501528 0.387072 0.869172 Ru\n0.001528 0.112928 0.130828 Ru\n0.744088 0.243903 0.422225 C\n0.244088 0.256097 0.577775 C\n0.255912 0.743903 0.077775 C\n0.755912 0.756097 0.922225 C\n0.255912 0.756097 0.577775 C\n0.755912 0.743903 0.422225 C\n0.744088 0.256097 0.922225 C\n0.244088 0.243903 0.077775 C\n0.398815 0.346508 0.315987 C\n0.898815 0.153492 0.684013 C\n0.601185 0.846508 0.184013 C\n0.101185 0.653492 0.815987 C\n0.601185 0.653492 0.684013 C\n0.101185 0.846508 0.315987 C\n0.398815 0.153492 0.815987 C\n0.898815 0.346508 0.184013 C\n0.878729 0.351691 0.460667 N\n0.378729 0.148309 0.539333 N\n0.121271 0.851691 0.039333 N\n0.621271 0.648309 0.960667 N\n0.121271 0.648309 0.539333 N\n0.621271 0.851691 0.460667 N\n0.878729 0.148309 0.960667 N\n0.378729 0.351691 0.039333 N\n0.337680 0.501939 0.288482 N\n0.837680 0.998061 0.711518 N\n0.662320 0.001939 0.211518 N\n0.162320 0.498061 0.788482 N\n0.662320 0.498061 0.711518 N\n0.162320 0.001939 0.288482 N\n0.337680 0.998061 0.788482 N\n0.837680 0.501939 0.211518 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ru",
"C",
"N"
],
"chemical_system": "C-N-Ru",
"density": 4.114589720853542,
"density_atomic": 0.08092051482772619,
"volume": 494.3122283039975,
"volume_molar": 7.442044545589822,
"formula_full": "Ru8 C16 N16",
"formula_reduced": "Ru(CN)2",
"formula_anonymous": "AB2C2",
"energy": -344.83921352,
"energy_per_atom": -8.620980337999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.06321352,
"band_gap": 1.3609,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.233000Z",
"spacegroup": 61
},
{
"id": "mp-1247129",
"created_at": "2022-09-04T14:48:11.375287Z",
"structure_string": "Zr6 Si12 N22\n1.0\n9.865410 0.000000 0.000000\n0.000000 9.865410 0.000000\n0.000000 0.000000 4.852729\nZr Si N\n6 12 22\ndirect\n0.313103 0.813103 0.962696 Zr\n0.686897 0.186897 0.962696 Zr\n0.186897 0.313103 0.962696 Zr\n0.813103 0.686897 0.962696 Zr\n0.500000 0.500000 0.980628 Zr\n0.000000 0.000000 0.980628 Zr\n0.415101 0.299442 0.529595 Si\n0.584899 0.700558 0.529595 Si\n0.084899 0.799442 0.529595 Si\n0.915101 0.200558 0.529595 Si\n0.299442 0.584899 0.529595 Si\n0.700558 0.415101 0.529595 Si\n0.799442 0.915101 0.529595 Si\n0.200558 0.084899 0.529595 Si\n0.879954 0.379954 0.040517 Si\n0.120046 0.620046 0.040517 Si\n0.620046 0.879954 0.040517 Si\n0.379954 0.120046 0.040517 Si\n0.318569 0.427893 0.674816 N\n0.681431 0.572107 0.674816 N\n0.181431 0.927893 0.674816 N\n0.818569 0.072107 0.674816 N\n0.427893 0.681431 0.674816 N\n0.572107 0.318569 0.674816 N\n0.927893 0.818569 0.674816 N\n0.072107 0.181431 0.674816 N\n0.416398 0.281760 0.175234 N\n0.583602 0.718240 0.175234 N\n0.083602 0.781760 0.175234 N\n0.916398 0.218240 0.175234 N\n0.281760 0.583602 0.175234 N\n0.718240 0.416398 0.175234 N\n0.781760 0.916398 0.175234 N\n0.218240 0.083602 0.175234 N\n0.838300 0.338300 0.698365 N\n0.161700 0.661700 0.698365 N\n0.661700 0.838300 0.698365 N\n0.338300 0.161700 0.698365 N\n0.500000 0.000000 0.066173 N\n0.000000 0.500000 0.066173 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"Si",
"N"
],
"chemical_system": "N-Si-Zr",
"density": 4.192735881784525,
"density_atomic": 0.08469225072383758,
"volume": 472.2982286824685,
"volume_molar": 7.110616034561237,
"formula_full": "Zr6 Si12 N22",
"formula_reduced": "Zr3Si6N11",
"formula_anonymous": "A3B6C11",
"energy": -346.9964631099999,
"energy_per_atom": -8.674911577749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.05446311,
"band_gap": 0.0571000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.560000Z",
"spacegroup": 100
},
{
"id": "mp-1213589",
"created_at": "2022-09-04T14:46:07.011717Z",
"structure_string": "Eu9 Ni26 P12\n1.0\n0.000000 -0.000000 -3.839349\n-7.194364 -12.461004 -0.000000\n-7.194364 12.461004 0.000000\nEu Ni P\n9 26 12\ndirect\n0.500000 0.811577 0.623154 Eu\n0.500000 0.811577 0.188423 Eu\n0.500000 0.376846 0.188423 Eu\n0.500000 0.090644 0.181287 Eu\n0.500000 0.090644 0.909356 Eu\n0.500000 0.818713 0.909356 Eu\n0.000000 0.424424 0.848848 Eu\n-0.000000 0.424424 0.575576 Eu\n0.000000 0.151152 0.575576 Eu\n-0.000000 0.190761 0.381521 Ni\n0.000000 0.190761 0.809239 Ni\n-0.000000 0.618479 0.809239 Ni\n0.500000 0.601041 0.202081 Ni\n0.500000 0.601041 0.398959 Ni\n0.500000 0.797919 0.398959 Ni\n0.000000 0.721876 0.443752 Ni\n-0.000000 0.721876 0.278124 Ni\n0.000000 0.556248 0.278124 Ni\n0.000000 0.904619 0.809239 Ni\n-0.000000 0.904619 0.095381 Ni\n0.000000 0.190761 0.095381 Ni\n0.500000 0.621684 0.674172 Ni\n0.500000 0.052488 0.378316 Ni\n0.500000 0.052488 0.674172 Ni\n0.500000 0.325828 0.947512 Ni\n0.500000 0.325828 0.378316 Ni\n0.500000 0.621684 0.947512 Ni\n0.000000 0.924051 0.377762 Ni\n0.000000 0.453711 0.075949 Ni\n-0.000000 0.453711 0.377762 Ni\n-0.000000 0.622238 0.546288 Ni\n0.000000 0.622238 0.075949 Ni\n0.000000 0.924051 0.546288 Ni\n0.500000 0.333333 0.666667 Ni\n0.000000 0.000000 -0.000000 Ni\n0.500000 0.514553 0.029105 P\n0.500000 0.514553 0.485447 P\n0.500000 0.970895 0.485447 P\n-0.000000 0.003508 0.278433 P\n0.000000 0.274925 0.996492 P\n0.000000 0.274925 0.278433 P\n0.000000 0.721567 0.725075 P\n-0.000000 0.721567 0.996492 P\n0.000000 0.003508 0.725075 P\n0.500000 0.240738 0.481475 P\n0.500000 0.240738 0.759262 P\n0.500000 0.518525 0.759262 P\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Eu",
"Ni",
"P"
],
"chemical_system": "Eu-Ni-P",
"density": 7.876822614022568,
"density_atomic": 0.06827549036093263,
"volume": 688.3875861094291,
"volume_molar": 8.820355193590643,
"formula_full": "Eu9 Ni26 P12",
"formula_reduced": "Eu9(Ni13P6)2",
"formula_anonymous": "A9B12C26",
"energy": -339.05182087,
"energy_per_atom": -7.213868529148936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.05182087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.6540138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.616000Z",
"spacegroup": 187
},
{
"id": "mp-766677",
"created_at": "2022-09-04T14:48:26.280407Z",
"structure_string": "Li12 V1 Ni3 P4 C4 O28\n1.0\n6.488303 0.000000 0.000000\n0.000000 8.364129 0.000000\n0.000000 0.902290 9.974572\nLi V Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901050 0.615292 Li\n0.000000 0.901485 0.116013 Li\n0.227761 0.721516 0.875891 Li\n0.772239 0.721516 0.875891 Li\n0.229338 0.720864 0.376464 Li\n0.770662 0.720864 0.376464 Li\n0.725552 0.279721 0.629218 Li\n0.274448 0.279721 0.629218 Li\n0.727982 0.278595 0.120817 Li\n0.272018 0.278595 0.120817 Li\n0.500000 0.099405 0.884326 Li\n0.500000 0.100235 0.383808 Li\n0.000000 0.328619 0.396050 V\n0.500000 0.667527 0.603922 Ni\n0.500000 0.667852 0.103754 Ni\n0.000000 0.333957 0.896254 Ni\n0.000000 0.587186 0.639832 P\n0.000000 0.586535 0.136817 P\n0.500000 0.415351 0.862605 P\n0.500000 0.415171 0.362008 P\n0.500000 0.960488 0.649467 C\n0.500000 0.960444 0.149342 C\n0.000000 0.041071 0.850082 C\n0.000000 0.034172 0.348628 C\n0.500000 0.925719 0.525644 O\n0.000000 0.893987 0.817725 O\n0.500000 0.925257 0.025826 O\n0.500000 0.840894 0.742641 O\n0.000000 0.885920 0.320239 O\n0.500000 0.840896 0.242832 O\n0.186967 0.691702 0.588315 O\n0.813033 0.691702 0.588315 O\n0.187245 0.690798 0.085225 O\n0.812755 0.690798 0.085225 O\n0.500000 0.582364 0.916979 O\n0.000000 0.562886 0.796461 O\n0.500000 0.581647 0.417602 O\n0.000000 0.566070 0.293083 O\n0.500000 0.439190 0.705593 O\n0.000000 0.419894 0.586813 O\n0.500000 0.440565 0.205430 O\n0.000000 0.418578 0.083589 O\n0.313217 0.310049 0.912643 O\n0.686783 0.310049 0.912643 O\n0.683192 0.308127 0.413492 O\n0.316808 0.308127 0.413492 O\n0.000000 0.160750 0.756823 O\n0.500000 0.107145 0.681573 O\n0.000000 0.150082 0.252780 O\n0.000000 0.075405 0.973508 O\n0.500000 0.107318 0.180823 O\n0.000000 0.072141 0.471710 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P-V",
"density": 2.853616061254071,
"density_atomic": 0.09606323965163158,
"volume": 541.3100806153877,
"volume_molar": 6.268933654370794,
"formula_full": "Li12 V1 Ni3 P4 C4 O28",
"formula_reduced": "Li12VNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -367.60726048,
"energy_per_atom": -7.069370393846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04826048,
"band_gap": 1.5977,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.916327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.666000Z",
"spacegroup": 6
},
{
"id": "mp-732315",
"created_at": "2022-09-04T14:42:37.889386Z",
"structure_string": "Mn4 P4 H24 N4 O20\n1.0\n0.000005 -0.000310 4.894916\n5.778970 0.000002 0.000006\n0.000008 18.055111 -0.001148\nMn P H N O\n4 4 24 4 20\ndirect\n0.527765 0.500006 0.512346 Mn\n0.027418 0.999999 0.987567 Mn\n0.527126 0.499996 0.012545 Mn\n0.027214 0.999998 0.487368 Mn\n0.096455 0.499999 0.400567 P\n0.096010 0.499997 0.900595 P\n0.596239 0.000000 0.099394 P\n0.596141 0.000001 0.599417 P\n0.819475 0.500000 0.271600 H\n0.819499 0.500001 0.771614 H\n0.319461 0.000000 0.228422 H\n0.319478 0.000000 0.728417 H\n0.463778 0.500000 0.273142 H\n0.463784 0.500001 0.773150 H\n0.963770 0.000000 0.226871 H\n0.963769 0.000001 0.726868 H\n0.636982 0.647627 0.206850 H\n0.636915 0.647628 0.706859 H\n0.636983 0.352373 0.206851 H\n0.636916 0.352372 0.706859 H\n0.136996 0.852370 0.293167 H\n0.136957 0.852370 0.793163 H\n0.136995 0.147630 0.293167 H\n0.136957 0.147630 0.793163 H\n0.079106 0.635245 0.097044 H\n0.079752 0.635295 0.597024 H\n0.079110 0.364755 0.097044 H\n0.079756 0.364706 0.597024 H\n0.579132 0.864758 0.402972 H\n0.579408 0.864727 0.902983 H\n0.579131 0.135242 0.402973 H\n0.579408 0.135272 0.902983 H\n0.639769 0.500000 0.239339 N\n0.639714 0.500000 0.739349 N\n0.139747 0.000000 0.260682 N\n0.139733 0.000000 0.760676 N\n0.790293 0.500001 0.417888 O\n0.789893 0.499999 0.917997 O\n0.290113 0.999999 0.082029 O\n0.289978 0.999999 0.582038 O\n0.141280 0.499998 0.315206 O\n0.140513 0.500003 0.815219 O\n0.640891 0.000002 0.184767 O\n0.640627 0.000002 0.684799 O\n0.200534 0.500001 0.103242 O\n0.201149 0.500001 0.603123 O\n0.700579 0.000000 0.396798 O\n0.700806 0.000000 0.896833 O\n0.242502 0.715775 0.436368 O\n0.242187 0.715810 0.936353 O\n0.242502 0.284223 0.436367 O\n0.242179 0.284182 0.936355 O\n0.742263 0.784185 0.063624 O\n0.742303 0.784199 0.563658 O\n0.742264 0.215814 0.063623 O\n0.742298 0.215803 0.563658 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mn",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-P",
"density": 2.418466808579203,
"density_atomic": 0.10964584595655984,
"volume": 510.7352632601004,
"volume_molar": 5.492356511514252,
"formula_full": "Mn4 P4 H24 N4 O20",
"formula_reduced": "MnPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy": -360.90347307,
"energy_per_atom": -6.44470487625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04747307,
"band_gap": 3.0737,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.852000Z",
"spacegroup": 31
},
{
"id": "mp-755234",
"created_at": "2022-09-04T14:46:35.714716Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.772241 0.000003 -0.000013\n-0.000028 -4.750217 9.209608\n-0.000006 -9.537674 -0.019168\nTa Cr N O\n8 4 4 20\ndirect\n0.990911 0.334608 0.841186 Ta\n0.990909 0.334610 0.341183 Ta\n0.509088 0.834613 0.841185 Ta\n0.509095 0.834613 0.341183 Ta\n0.991645 0.676945 0.158928 Ta\n0.991652 0.676946 0.658936 Ta\n0.508345 0.176950 0.158930 Ta\n0.508351 0.176948 0.658931 Ta\n0.000713 0.998553 0.000292 Cr\n0.499325 0.498624 0.500272 Cr\n0.000682 0.998682 0.500192 Cr\n0.499350 0.498680 0.000182 Cr\n0.697861 0.331226 0.985385 N\n0.697851 0.331223 0.485383 N\n0.802147 0.831225 0.985381 N\n0.802147 0.831225 0.485383 N\n0.197857 0.495891 0.848471 O\n0.197873 0.495891 0.348473 O\n0.302127 0.995890 0.848473 O\n0.302135 0.995889 0.348475 O\n0.195295 0.828821 0.683314 O\n0.195292 0.828826 0.183315 O\n0.304700 0.328822 0.183313 O\n0.304710 0.328826 0.683311 O\n0.199790 0.168263 0.012831 O\n0.199799 0.168264 0.512831 O\n0.300197 0.668266 0.012829 O\n0.300204 0.668263 0.512832 O\n0.689806 0.998583 0.653175 O\n0.689818 0.998584 0.153180 O\n0.810168 0.498577 0.153176 O\n0.810160 0.498580 0.653177 O\n0.693260 0.667024 0.816468 O\n0.693251 0.667021 0.316473 O\n0.806740 0.167023 0.316471 O\n0.806747 0.167021 0.816474 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.03947273123004,
"density_atomic": 0.08579195454345391,
"volume": 419.6197672797614,
"volume_molar": 7.019470289547682,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -362.22740084,
"energy_per_atom": -10.061872245555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04740084,
"band_gap": 1.2980000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.863000Z",
"spacegroup": 7
}
]
}