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=is_gap_direct&page=11571",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=11569",
"results": [
{
"id": "mp-777837",
"created_at": "2022-09-04T14:40:16.813331Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.004204 0.000000 0.000000\n-0.006520 -8.686481 0.000000\n1.609780 2.843279 19.144008\nLi Mn Cr O\n32 13 3 48\ndirect\n0.990323 0.166926 0.249596 Li\n0.872507 0.375633 0.375251 Li\n0.750206 0.249897 0.000063 Li\n0.741512 0.919822 0.000593 Li\n0.992561 0.168059 0.750176 Li\n0.756124 0.578579 0.499809 Li\n0.875766 0.374680 0.875256 Li\n0.748964 0.251536 0.499937 Li\n0.744031 0.920232 0.500047 Li\n0.624850 0.125026 0.124999 Li\n0.756898 0.580444 0.999786 Li\n0.509859 0.331027 0.249669 Li\n0.623731 0.124523 0.625117 Li\n0.499220 0.000003 0.249949 Li\n0.491494 0.668507 0.249710 Li\n0.507454 0.332714 0.750238 Li\n0.374479 0.875155 0.374732 Li\n0.500421 0.999669 0.750200 Li\n0.252067 0.749113 0.000143 Li\n0.491092 0.667780 0.749466 Li\n0.242827 0.420278 0.000186 Li\n0.377605 0.875156 0.874704 Li\n0.258652 0.078896 0.499562 Li\n0.249787 0.749854 0.500023 Li\n0.124886 0.625055 0.125000 Li\n0.243122 0.421231 0.500459 Li\n0.009109 0.832513 0.250440 Li\n0.256356 0.080525 0.999847 Li\n0.124591 0.624141 0.624858 Li\n0.000520 0.500389 0.249819 Li\n0.006848 0.831885 0.750214 Li\n0.001743 0.500311 0.749904 Li\n0.874936 0.708438 0.374838 Mn\n0.873377 0.039770 0.374185 Mn\n0.873615 0.041930 0.874421 Mn\n0.625754 0.791325 0.124938 Mn\n0.624704 0.458503 0.125008 Mn\n0.626086 0.791364 0.625000 Mn\n0.624183 0.459842 0.624690 Mn\n0.377402 0.543084 0.375565 Mn\n0.377456 0.540630 0.875856 Mn\n0.373751 0.208515 0.875147 Mn\n0.124649 0.958375 0.124936 Mn\n0.125654 0.291400 0.124999 Mn\n0.125616 0.956854 0.625356 Mn\n0.879938 0.708976 0.875003 Cr\n0.368105 0.210256 0.375003 Cr\n0.122740 0.289086 0.625091 Cr\n0.963965 0.106458 0.069143 O\n0.928364 0.785158 0.069019 O\n0.927862 0.427423 0.068312 O\n0.966609 0.106004 0.569345 O\n0.821708 0.964591 0.180620 O\n0.822381 0.322472 0.181847 O\n0.927990 0.784870 0.569140 O\n0.924027 0.429399 0.567580 O\n0.786072 0.643422 0.180768 O\n0.711940 0.855560 0.319023 O\n0.822139 0.965018 0.680684 O\n0.825926 0.324469 0.681788 O\n0.678984 0.535004 0.319040 O\n0.677748 0.176852 0.318137 O\n0.786788 0.643879 0.680822 O\n0.712135 0.859726 0.818409 O\n0.464239 0.606281 0.069285 O\n0.572105 0.715920 0.430791 O\n0.572603 0.073838 0.431767 O\n0.678159 0.537480 0.819383 O\n0.677887 0.178666 0.818343 O\n0.427858 0.927538 0.068141 O\n0.428165 0.285172 0.069162 O\n0.537913 0.397886 0.431491 O\n0.462895 0.607465 0.569355 O\n0.569205 0.714526 0.931172 O\n0.571209 0.072309 0.931809 O\n0.322437 0.822370 0.181589 O\n0.321977 0.464704 0.180921 O\n0.428547 0.927512 0.568241 O\n0.426246 0.286972 0.569220 O\n0.537952 0.392785 0.930990 O\n0.285987 0.143464 0.180828 O\n0.218890 0.355917 0.319250 O\n0.322212 0.821572 0.681726 O\n0.323761 0.465548 0.681245 O\n0.177577 0.677636 0.318130 O\n0.172879 0.032229 0.318330 O\n0.287292 0.140485 0.681273 O\n0.213765 0.356285 0.819359 O\n0.072455 0.572322 0.431516 O\n0.074747 0.212775 0.430666 O\n0.177221 0.676093 0.818451 O\n0.177713 0.034976 0.819348 O\n0.035961 0.893074 0.430646 O\n0.076027 0.570815 0.932451 O\n0.071942 0.214834 0.930928 O\n0.029968 0.892336 0.930727 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.7120380477220465,
"density_atomic": 0.11536112594387082,
"volume": 832.1694090148616,
"volume_molar": 5.220251372139073,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.8030250600001,
"energy_per_atom": -6.852114844375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.14602506,
"band_gap": 1.3448999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 45.1425873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.038000Z",
"spacegroup": 1
},
{
"id": "mp-1208672",
"created_at": "2022-09-04T14:40:12.665210Z",
"structure_string": "Sr4 Co4 Ge8 O24\n1.0\n-5.007348 4.685446 1.416790\n-4.994934 -4.687962 -4.153013\n-5.023640 -4.687886 6.986565\nSr Co Ge O\n4 4 8 24\ndirect\n0.195423 0.277658 0.527558 Sr\n0.194966 0.777081 0.027990 Sr\n0.805170 0.722884 0.472038 Sr\n0.804632 0.222428 0.972155 Sr\n0.592282 0.578573 0.828105 Co\n0.407504 0.921503 0.672005 Co\n0.590740 0.079245 0.328777 Co\n0.409353 0.420771 0.171150 Co\n0.122754 0.052338 0.262411 Ge\n0.122762 0.552788 0.763003 Ge\n0.877316 0.947136 0.736996 Ge\n0.877138 0.447643 0.237585 Ge\n0.684728 0.294014 0.583465 Ge\n0.683909 0.793594 0.083802 Ge\n0.316142 0.706530 0.416132 Ge\n0.315371 0.205885 0.916530 Ge\n0.875633 0.408553 0.427837 O\n0.874553 0.908349 0.927347 O\n0.125546 0.591721 0.572613 O\n0.124230 0.091439 0.072137 O\n0.164540 0.821786 0.302579 O\n0.164080 0.321855 0.802984 O\n0.836107 0.178040 0.696997 O\n0.835346 0.678244 0.197378 O\n0.310053 0.173743 0.302667 O\n0.309207 0.673244 0.804964 O\n0.690684 0.826730 0.695165 O\n0.689551 0.326263 0.197612 O\n0.522941 0.161089 0.529738 O\n0.522127 0.659453 0.030526 O\n0.478093 0.840626 0.469290 O\n0.477177 0.338752 0.970328 O\n0.884419 0.045489 0.356572 O\n0.883613 0.545744 0.856934 O\n0.116512 0.954287 0.643052 O\n0.115480 0.454554 0.143599 O\n0.596532 0.963979 0.151763 O\n0.597086 0.463493 0.652850 O\n0.403082 0.036298 0.847352 O\n0.403219 0.536199 0.348013 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-O-Sr",
"density": 4.929585606976141,
"density_atomic": 0.07654562417790584,
"volume": 522.5641626101681,
"volume_molar": 7.867387358424903,
"formula_full": "Sr4 Co4 Ge8 O24",
"formula_reduced": "SrCo(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -281.95974484000004,
"energy_per_atom": -7.048993621000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.91974484,
"band_gap": 2.269,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.355000Z",
"spacegroup": 15
},
{
"id": "mp-555908",
"created_at": "2022-09-04T14:40:18.080220Z",
"structure_string": "Co2 F4\n1.0\n3.218556 0.000000 0.000000\n0.000000 4.746797 0.000000\n0.000000 0.000000 4.746797\nCo F\n2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.695713 0.695713 F\n0.500000 0.804287 0.195713 F\n0.000000 0.304287 0.304287 F\n0.500000 0.195713 0.804287 F\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Co",
"F"
],
"chemical_system": "Co-F",
"density": 4.438895528685817,
"density_atomic": 0.082734922054541,
"volume": 72.52076693859269,
"volume_molar": 7.27883777545599,
"formula_full": "Co2 F4",
"formula_reduced": "CoF2",
"formula_anonymous": "AB2",
"energy": -35.97231171,
"energy_per_atom": -5.995385285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.84831171,
"band_gap": 2.2721,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.622000Z",
"spacegroup": 136
},
{
"id": "mp-1227040",
"created_at": "2022-09-04T14:40:20.627200Z",
"structure_string": "Cd2 Ge2 O6\n1.0\n0.900523 -3.236451 0.000000\n3.138583 -0.155895 -6.877586\n3.138583 -0.155895 6.877586\nCd Ge O\n2 2 6\ndirect\n0.141103 0.325485 0.975721 Cd\n0.641103 0.975721 0.325485 Cd\n0.329571 0.580659 0.737693 Ge\n0.829571 0.737693 0.580659 Ge\n0.141824 0.344615 0.301029 O\n0.641824 0.301029 0.344615 O\n0.278136 0.785345 0.053371 O\n0.778136 0.053371 0.785345 O\n0.179366 0.332549 0.681532 O\n0.679366 0.681532 0.332549 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cd",
"Ge",
"O"
],
"chemical_system": "Cd-Ge-O",
"density": 5.616969526379604,
"density_atomic": 0.0725730471166134,
"volume": 137.79220244027488,
"volume_molar": 8.298040387257508,
"formula_full": "Cd2 Ge2 O6",
"formula_reduced": "CdGeO3",
"formula_anonymous": "ABC3",
"energy": -52.308869040000005,
"energy_per_atom": -5.230886904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.18686904,
"band_gap": 0.0741999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.830000Z",
"spacegroup": 9
},
{
"id": "mp-1205197",
"created_at": "2022-09-04T14:40:23.258093Z",
"structure_string": "Dy24 Ga16\n1.0\n-5.819363 5.819363 7.472882\n5.819363 -5.819363 7.472882\n5.819363 5.819363 -7.472882\nDy Ga\n24 16\ndirect\n0.146645 0.646645 0.500000 Dy\n0.646645 0.146645 0.500000 Dy\n0.853355 0.353355 0.500000 Dy\n0.353355 0.853355 0.500000 Dy\n0.668373 0.168373 0.836746 Dy\n0.331627 0.831627 0.163254 Dy\n0.168373 0.331627 0.500000 Dy\n0.831627 0.668373 0.500000 Dy\n0.067022 0.931439 0.270766 Dy\n0.660673 0.796256 0.729234 Dy\n0.567022 0.296256 0.135583 Dy\n0.160673 0.431439 0.864417 Dy\n0.796256 0.067022 0.135583 Dy\n0.931439 0.660673 0.864417 Dy\n0.431439 0.567022 0.270766 Dy\n0.296256 0.160673 0.729234 Dy\n0.932978 0.068561 0.729234 Dy\n0.339327 0.203744 0.270766 Dy\n0.432978 0.703744 0.864417 Dy\n0.839327 0.568561 0.135583 Dy\n0.203744 0.932978 0.864417 Dy\n0.068561 0.339327 0.135583 Dy\n0.568561 0.432978 0.729234 Dy\n0.703744 0.839327 0.270766 Dy\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.117193 0.617193 0.734386 Ga\n0.882807 0.382807 0.265614 Ga\n0.617193 0.882807 0.500000 Ga\n0.382807 0.117193 0.500000 Ga\n0.878479 0.378479 0.855350 Ga\n0.523128 0.023128 0.144650 Ga\n0.378479 0.523128 0.500000 Ga\n0.023128 0.878479 0.500000 Ga\n0.121521 0.621521 0.144650 Ga\n0.476872 0.976872 0.855350 Ga\n0.621521 0.476872 0.500000 Ga\n0.976872 0.121521 0.500000 Ga\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Dy",
"Ga"
],
"chemical_system": "Dy-Ga",
"density": 8.227543885652816,
"density_atomic": 0.03951490830597941,
"volume": 1012.2761690414244,
"volume_molar": 15.24017394490253,
"formula_full": "Dy24 Ga16",
"formula_reduced": "Dy3Ga2",
"formula_anonymous": "A2B3",
"energy": -180.50582527,
"energy_per_atom": -4.51264563175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.50582527,
"band_gap": 0.0056999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.168000Z",
"spacegroup": 140
},
{
"id": "mp-1522255",
"created_at": "2022-09-04T14:40:21.105852Z",
"structure_string": "K1 Nd1 In1 Sb1 O6\n1.0\n0.000000 -4.096441 -4.096441\n4.096441 0.000000 -4.096441\n4.096441 -4.096441 0.000000\nK Nd In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741458 0.258542 0.258542 O\n0.258542 0.741458 0.741458 O\n0.741458 0.258542 0.741458 O\n0.258542 0.741458 0.258542 O\n0.741458 0.741458 0.258542 O\n0.258542 0.258542 0.741458 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Nd",
"In",
"Sb",
"O"
],
"chemical_system": "In-K-Nd-O-Sb",
"density": 6.231274620632936,
"density_atomic": 0.07273608000050238,
"volume": 137.48335076527263,
"volume_molar": 8.279440904649256,
"formula_full": "K1 Nd1 In1 Sb1 O6",
"formula_reduced": "KNdInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -65.38862560999999,
"energy_per_atom": -6.538862560999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.26662561,
"band_gap": 1.2359,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.031000Z",
"spacegroup": 216
},
{
"id": "mp-756163",
"created_at": "2022-09-04T14:40:22.612330Z",
"structure_string": "Li4 Cu8 S6\n1.0\n1.898863 7.393806 0.000000\n-1.898863 7.393806 0.000000\n0.000000 3.139868 9.502993\nLi Cu S\n4 8 6\ndirect\n0.829266 0.844035 0.346908 Li\n0.313312 0.300033 0.854328 Li\n0.699967 0.686688 0.145672 Li\n0.155965 0.170734 0.653092 Li\n0.490477 0.475666 0.382049 Cu\n0.469762 0.469560 0.133318 Cu\n0.899733 0.898630 0.011562 Cu\n0.900840 0.891670 0.601062 Cu\n0.108330 0.099160 0.398938 Cu\n0.101370 0.100267 0.988438 Cu\n0.530440 0.530238 0.866682 Cu\n0.524334 0.509523 0.617951 Cu\n0.977953 0.963525 0.773157 S\n0.317906 0.316846 0.119246 S\n0.341112 0.332620 0.541870 S\n0.667380 0.658888 0.458130 S\n0.683154 0.682094 0.880754 S\n0.036475 0.022047 0.226843 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 4.533563260121122,
"density_atomic": 0.06745597386386112,
"volume": 266.84071059929244,
"volume_molar": 8.92751288737424,
"formula_full": "Li4 Cu8 S6",
"formula_reduced": "Li2Cu4S3",
"formula_anonymous": "A2B3C4",
"energy": -77.33714091,
"energy_per_atom": -4.296507828333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.31914091000002,
"band_gap": 0.1269999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.811000Z",
"spacegroup": 5
},
{
"id": "mp-1176543",
"created_at": "2022-09-04T14:40:18.107353Z",
"structure_string": "Li3 V3 Fe3 O12\n1.0\n5.242412 0.000000 0.000000\n-0.108014 5.943427 0.000000\n-2.596929 -1.573462 7.294982\nLi V Fe O\n3 3 3 12\ndirect\n0.003465 0.509829 0.003637 Li\n0.004238 0.346830 0.338312 Li\n0.992502 0.153607 0.662001 Li\n0.514814 0.754562 0.001422 V\n0.461356 0.075145 0.325249 V\n0.497662 0.910479 0.666682 V\n0.499869 0.253127 0.998912 Fe\n0.525585 0.582382 0.341410 Fe\n0.504363 0.415457 0.666797 Fe\n0.725668 0.543026 0.156014 O\n0.690710 0.035461 0.154474 O\n0.715592 0.343524 0.475960 O\n0.698856 0.893972 0.504310 O\n0.717162 0.216021 0.820596 O\n0.710921 0.711335 0.830723 O\n0.280554 0.295696 0.179797 O\n0.298230 0.790180 0.177373 O\n0.273537 0.125483 0.507120 O\n0.303300 0.615129 0.507949 O\n0.296558 0.958689 0.826909 O\n0.286602 0.472422 0.856920 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.895173553619407,
"density_atomic": 0.09239042995526388,
"volume": 227.2962687820411,
"volume_molar": 6.5181434515630725,
"formula_full": "Li3 V3 Fe3 O12",
"formula_reduced": "LiVFeO4",
"formula_anonymous": "ABCD4",
"energy": -162.26463232999998,
"energy_per_atom": -7.726887253809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.15263233,
"band_gap": 1.6311999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9998127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.424000Z",
"spacegroup": 1
},
{
"id": "mp-1202355",
"created_at": "2022-09-04T14:40:22.618896Z",
"structure_string": "Cs4 Cr4 H96 Se8 O80\n1.0\n12.711585 0.000001 0.000013\n0.000001 12.711566 0.000007\n0.000013 0.000007 12.711584\nCs Cr H Se O\n4 4 96 8 80\ndirect\n0.500002 0.500002 0.999994 Cs\n0.500004 0.999995 0.499995 Cs\n0.000001 0.499999 0.499997 Cs\n0.000003 0.999996 0.999996 Cs\n0.000163 0.000161 0.500403 Cr\n0.999658 0.499951 0.000491 Cr\n0.499962 0.000273 0.000187 Cr\n0.499613 0.499787 0.499928 Cr\n0.381285 0.333015 0.215553 H\n0.618725 0.833014 0.284433 H\n0.118723 0.666983 0.715554 H\n0.881286 0.166983 0.784433 H\n0.215564 0.381277 0.333008 H\n0.284443 0.618716 0.833011 H\n0.715563 0.118719 0.666979 H\n0.784442 0.881281 0.166977 H\n0.333019 0.215560 0.381272 H\n0.833019 0.284439 0.618712 H\n0.666987 0.715559 0.118711 H\n0.166988 0.784439 0.881273 H\n0.618724 0.666982 0.784432 H\n0.381283 0.166982 0.715552 H\n0.881282 0.333014 0.284433 H\n0.118723 0.833016 0.215555 H\n0.784442 0.618715 0.666975 H\n0.715564 0.381278 0.166979 H\n0.284443 0.881279 0.333009 H\n0.215564 0.118717 0.833009 H\n0.666989 0.784439 0.618713 H\n0.166987 0.715559 0.381274 H\n0.333019 0.284440 0.881272 H\n0.833019 0.215558 0.118712 H\n0.498352 0.296689 0.225060 H\n0.501656 0.796688 0.274925 H\n0.001656 0.703308 0.725063 H\n0.998354 0.203311 0.774922 H\n0.225073 0.498347 0.296682 H\n0.274932 0.501652 0.796688 H\n0.725070 0.001651 0.703300 H\n0.774934 0.998347 0.203303 H\n0.296691 0.225069 0.498342 H\n0.796694 0.274930 0.501645 H\n0.703313 0.725068 0.001644 H\n0.203314 0.774931 0.998341 H\n0.501657 0.703306 0.774927 H\n0.498350 0.203308 0.725063 H\n0.998352 0.296690 0.274926 H\n0.001657 0.796688 0.225059 H\n0.774938 0.501652 0.703302 H\n0.725071 0.498348 0.203306 H\n0.274936 0.998348 0.296684 H\n0.225073 0.001649 0.796683 H\n0.703315 0.774928 0.501643 H\n0.203315 0.725068 0.498341 H\n0.296693 0.274928 0.998341 H\n0.796694 0.225063 0.001645 H\n0.924034 0.807273 0.470217 H\n0.075979 0.307270 0.029772 H\n0.575978 0.192731 0.970216 H\n0.424038 0.692727 0.529768 H\n0.470230 0.924027 0.807266 H\n0.029776 0.075962 0.307265 H\n0.970224 0.575976 0.192729 H\n0.529779 0.424028 0.692724 H\n0.807274 0.470223 0.924014 H\n0.307271 0.029774 0.075966 H\n0.192741 0.970222 0.575967 H\n0.692731 0.529772 0.424028 H\n0.075979 0.192737 0.529768 H\n0.924032 0.692729 0.970217 H\n0.424039 0.807271 0.029770 H\n0.575980 0.307270 0.470215 H\n0.529782 0.075970 0.192727 H\n0.970228 0.924021 0.692726 H\n0.029778 0.424037 0.807270 H\n0.470226 0.575975 0.307261 H\n0.192737 0.529772 0.075960 H\n0.692732 0.970223 0.924021 H\n0.807279 0.029775 0.424023 H\n0.307272 0.470223 0.575969 H\n0.051842 0.793922 0.476684 H\n0.948163 0.293914 0.023308 H\n0.448158 0.206082 0.976678 H\n0.551847 0.706075 0.523305 H\n0.476692 0.051835 0.793914 H\n0.023318 0.948163 0.293922 H\n0.976691 0.448147 0.206084 H\n0.523316 0.551842 0.706070 H\n0.793918 0.476687 0.051835 H\n0.293923 0.023310 0.948150 H\n0.206084 0.976684 0.448146 H\n0.706078 0.523310 0.551830 H\n0.948156 0.206082 0.523308 H\n0.051846 0.706074 0.976681 H\n0.551842 0.793922 0.023305 H\n0.448162 0.293914 0.476680 H\n0.523319 0.948149 0.206074 H\n0.976690 0.051847 0.706081 H\n0.023313 0.551833 0.793922 H\n0.476694 0.448158 0.293910 H\n0.206078 0.523312 0.948150 H\n0.706085 0.976686 0.051834 H\n0.793922 0.023310 0.551829 H\n0.293919 0.476685 0.448147 H\n0.314702 0.685301 0.185296 Se\n0.685312 0.185298 0.314691 Se\n0.185301 0.314695 0.685301 Se\n0.814695 0.814695 0.814693 Se\n0.685306 0.314697 0.814684 Se\n0.314705 0.814692 0.685296 Se\n0.814691 0.685301 0.314697 Se\n0.185305 0.185302 0.185296 Se\n0.238294 0.761708 0.261701 O\n0.761713 0.261709 0.238283 O\n0.261714 0.238292 0.761700 O\n0.738296 0.738293 0.738287 O\n0.761712 0.238287 0.738281 O\n0.238297 0.738293 0.761700 O\n0.738297 0.761707 0.238284 O\n0.261715 0.261710 0.261703 O\n0.265425 0.563011 0.179427 O\n0.734583 0.063009 0.320565 O\n0.234588 0.436987 0.679413 O\n0.765421 0.936992 0.820563 O\n0.179432 0.265415 0.563002 O\n0.320578 0.734580 0.063009 O\n0.679435 0.234584 0.436984 O\n0.820572 0.765412 0.936984 O\n0.563013 0.179430 0.265406 O\n0.063017 0.320569 0.734568 O\n0.436994 0.679422 0.234578 O\n0.936997 0.820570 0.765413 O\n0.734588 0.436986 0.820568 O\n0.265422 0.936992 0.679417 O\n0.765417 0.563009 0.320568 O\n0.234587 0.063008 0.179422 O\n0.820567 0.734577 0.436982 O\n0.679429 0.265417 0.936985 O\n0.320575 0.765415 0.563001 O\n0.179432 0.234584 0.063003 O\n0.436991 0.820572 0.734576 O\n0.936994 0.679419 0.265409 O\n0.563012 0.320573 0.765411 O\n0.063018 0.179429 0.234572 O\n0.454229 0.359648 0.210136 O\n0.545782 0.859649 0.289852 O\n0.045784 0.640357 0.710133 O\n0.954230 0.140351 0.789850 O\n0.210144 0.454220 0.359642 O\n0.289862 0.545776 0.859644 O\n0.710145 0.045778 0.640345 O\n0.789862 0.954222 0.140349 O\n0.359649 0.210139 0.454216 O\n0.859654 0.289853 0.545770 O\n0.640357 0.710135 0.045770 O\n0.140353 0.789862 0.954215 O\n0.545782 0.640347 0.789851 O\n0.454224 0.140354 0.710130 O\n0.954226 0.359652 0.289851 O\n0.045783 0.859642 0.210129 O\n0.789864 0.545775 0.640348 O\n0.710146 0.454220 0.140345 O\n0.289864 0.954224 0.359645 O\n0.210145 0.045774 0.859643 O\n0.640360 0.789861 0.545769 O\n0.140359 0.710137 0.454217 O\n0.359653 0.289860 0.954214 O\n0.859653 0.210139 0.045771 O\n0.990447 0.842190 0.495375 O\n0.009559 0.342182 0.004625 O\n0.509566 0.157841 0.995372 O\n0.490429 0.657804 0.504611 O\n0.495389 0.990445 0.842183 O\n0.004630 0.009568 0.342205 O\n0.995378 0.509563 0.157852 O\n0.504621 0.490425 0.657809 O\n0.842156 0.495382 0.990442 O\n0.342180 0.004625 0.009567 O\n0.157839 0.995378 0.509570 O\n0.657800 0.504618 0.490429 O\n0.009576 0.157835 0.504616 O\n0.990426 0.657818 0.995376 O\n0.490441 0.842201 0.004616 O\n0.509556 0.342165 0.495371 O\n0.504628 0.009574 0.157827 O\n0.995383 0.990439 0.657846 O\n0.004615 0.490436 0.842211 O\n0.495379 0.509560 0.342167 O\n0.157807 0.504616 0.009574 O\n0.657826 0.995377 0.990438 O\n0.842200 0.004624 0.490441 O\n0.342161 0.495380 0.509555 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Cr",
"H",
"Se",
"O"
],
"chemical_system": "Cr-Cs-H-O-Se",
"density": 2.22160816217981,
"density_atomic": 0.09347657566227069,
"volume": 2053.9905173002144,
"volume_molar": 6.442406257753701,
"formula_full": "Cs4 Cr4 H96 Se8 O80",
"formula_reduced": "CsCrH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1052.45523295,
"energy_per_atom": -5.481537671614583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -989.49923295,
"band_gap": 3.957,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.037000Z",
"spacegroup": 205
},
{
"id": "mp-556201",
"created_at": "2022-09-04T14:40:20.392089Z",
"structure_string": "Ag2 Sb2 C4 N4 Cl4 F12\n1.0\n8.885760 0.000000 0.000000\n0.000000 7.811020 0.000000\n0.000000 5.410861 9.242905\nAg Sb C N Cl F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.169574 0.609151 0.539950 C\n0.830426 0.390849 0.460050 C\n0.169574 0.390849 0.960050 C\n0.830426 0.609151 0.039950 C\n0.092863 0.268462 0.961480 N\n0.907137 0.268462 0.461480 N\n0.092863 0.731538 0.538520 N\n0.907137 0.731538 0.038520 N\n0.269315 0.562950 0.956798 Cl\n0.269315 0.437050 0.543202 Cl\n0.730685 0.437050 0.043202 Cl\n0.730685 0.562950 0.456798 Cl\n0.438766 0.858449 0.405725 F\n0.561234 0.858449 0.905725 F\n0.297298 0.899077 0.013761 F\n0.561234 0.141551 0.594275 F\n0.549892 0.769343 0.180577 F\n0.549892 0.230657 0.319423 F\n0.438766 0.141551 0.094275 F\n0.297298 0.100923 0.486239 F\n0.702702 0.100923 0.986239 F\n0.450108 0.230657 0.819423 F\n0.450108 0.769343 0.680577 F\n0.702702 0.899077 0.513761 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"C",
"N",
"Cl",
"F"
],
"chemical_system": "Ag-C-Cl-F-N-Sb",
"density": 2.415323109677272,
"density_atomic": 0.04364627787014711,
"volume": 641.5209123514115,
"volume_molar": 13.797604409513653,
"formula_full": "Ag2 Sb2 C4 N4 Cl4 F12",
"formula_reduced": "AgSbC2N2(ClF3)2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -153.17382623999998,
"energy_per_atom": -5.470493794285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.72982624,
"band_gap": 4.2664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.492000Z",
"spacegroup": 13
},
{
"id": "mp-777960",
"created_at": "2022-09-04T14:40:18.998156Z",
"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n5.002918 0.000000 0.000000\n-2.489587 4.349845 0.000000\n-0.656909 -1.252301 38.392478\nLi Mn Cr O\n32 11 5 48\ndirect\n0.906041 0.083357 0.249932 Li\n0.500759 0.000426 0.999968 Li\n0.563854 0.060772 0.187491 Li\n0.625599 0.124982 0.375030 Li\n0.691592 0.190085 0.562511 Li\n0.750386 0.252636 0.749953 Li\n0.812374 0.312538 0.937496 Li\n0.211736 0.036349 0.124791 Li\n0.875699 0.374918 0.124915 Li\n0.339300 0.166488 0.500030 Li\n0.461979 0.287768 0.874975 Li\n0.936667 0.438278 0.312523 Li\n0.998778 0.497561 0.499922 Li\n0.593795 0.417699 0.250139 Li\n0.712661 0.536626 0.624943 Li\n0.037569 0.216050 0.625255 Li\n0.162405 0.339254 0.999886 Li\n0.836134 0.660638 0.000041 Li\n0.959657 0.783697 0.374916 Li\n0.289915 0.465914 0.375197 Li\n0.410751 0.587352 0.749867 Li\n0.062306 0.562459 0.687505 Li\n0.536869 0.714606 0.125011 Li\n0.661258 0.835501 0.499815 Li\n0.126589 0.627576 0.875086 Li\n0.786975 0.960240 0.875204 Li\n0.188869 0.685132 0.062472 Li\n0.250338 0.749268 0.250045 Li\n0.312351 0.812609 0.437483 Li\n0.374553 0.871766 0.625066 Li\n0.434280 0.934156 0.812500 Li\n0.089003 0.910787 0.749992 Li\n0.979565 0.145193 0.437495 Mn\n0.395549 0.229390 0.687486 Mn\n0.520153 0.354728 0.062480 Mn\n0.645547 0.479516 0.437490 Mn\n0.770641 0.604101 0.812502 Mn\n0.895446 0.729480 0.187514 Mn\n0.354155 0.521130 0.562498 Mn\n0.479499 0.645169 0.937503 Mn\n0.604438 0.770566 0.312500 Mn\n0.729541 0.895310 0.687497 Mn\n0.145533 0.979527 0.937499 Mn\n0.856986 0.017088 0.062512 Cr\n0.267690 0.107655 0.312480 Cr\n0.099840 0.265443 0.812458 Cr\n0.232076 0.391526 0.187529 Cr\n0.025386 0.859805 0.562552 Cr\n0.946728 0.086805 0.340517 O\n0.906460 0.047766 0.159175 O\n0.570481 0.069379 0.283991 O\n0.695256 0.194729 0.658918 O\n0.554997 0.056163 0.090960 O\n0.678570 0.178912 0.465991 O\n0.809639 0.307537 0.840919 O\n0.819518 0.320398 0.033949 O\n0.946080 0.445437 0.409052 O\n0.211704 0.072640 0.215504 O\n0.930678 0.431183 0.215999 O\n0.336720 0.195452 0.590470 O\n0.463518 0.320757 0.965446 O\n0.177100 0.038524 0.034504 O\n0.304280 0.161459 0.409499 O\n0.428391 0.289421 0.784505 O\n0.070612 0.212397 0.715489 O\n0.037303 0.184440 0.534270 O\n0.161123 0.303724 0.909525 O\n0.593328 0.451517 0.340775 O\n0.712698 0.570938 0.715367 O\n0.552642 0.413727 0.159557 O\n0.676637 0.535085 0.534391 O\n0.804331 0.660866 0.909605 O\n0.201943 0.344067 0.090838 O\n0.320806 0.464017 0.465468 O\n0.448846 0.590704 0.840638 O\n0.288515 0.427821 0.284559 O\n0.411864 0.553647 0.659511 O\n0.836867 0.697615 0.090370 O\n0.963945 0.821046 0.465512 O\n0.924311 0.782094 0.284315 O\n0.576717 0.718900 0.215792 O\n0.696015 0.835758 0.590492 O\n0.820804 0.963583 0.965558 O\n0.530843 0.673005 0.034202 O\n0.661516 0.803935 0.409586 O\n0.069859 0.575361 0.783580 O\n0.787443 0.929270 0.784548 O\n0.054775 0.549354 0.591413 O\n0.178951 0.679397 0.966008 O\n0.194464 0.695333 0.158948 O\n0.315706 0.818171 0.534103 O\n0.446464 0.945887 0.909063 O\n0.305278 0.804867 0.341061 O\n0.430008 0.930293 0.715975 O\n0.087745 0.941432 0.840722 O\n0.054431 0.912072 0.659416 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.685573152354406,
"density_atomic": 0.11490208845500849,
"volume": 835.4939522060135,
"volume_molar": 5.241106441993049,
"formula_full": "Li32 Mn11 Cr5 O48",
"formula_reduced": "Li32Mn11Cr5O48",
"formula_anonymous": "A5B11C32D48",
"energy": -659.27395455,
"energy_per_atom": -6.8674370265624995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.95495455,
"band_gap": 1.0192,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 43.3621405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.416000Z",
"spacegroup": 1
},
{
"id": "mp-1079320",
"created_at": "2022-09-04T14:40:20.406107Z",
"structure_string": "Ba2 Zn2 As2 F2\n1.0\n4.299233 0.000000 0.000000\n0.000000 4.299233 0.000000\n0.000000 0.000000 9.621694\nBa Zn As F\n2 2 2 2\ndirect\n0.000000 0.500000 0.835487 Ba\n0.500000 0.000000 0.164513 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.343389 As\n0.500000 0.000000 0.656611 As\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"As",
"F"
],
"chemical_system": "As-Ba-F-Zn",
"density": 5.539859216355902,
"density_atomic": 0.04498383534212958,
"volume": 177.84166110237393,
"volume_molar": 13.387343951883908,
"formula_full": "Ba2 Zn2 As2 F2",
"formula_reduced": "BaZnAsF",
"formula_anonymous": "ABCD",
"energy": -35.4372874,
"energy_per_atom": -4.429660925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.5132874,
"band_gap": 0.2470999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.596000Z",
"spacegroup": 129
}
]
}