HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10144",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10142",
"results": [
{
"id": "mp-754327",
"created_at": "2022-09-04T14:46:29.044966Z",
"structure_string": "Ho2 Cu1 O4\n1.0\n-1.931312 1.931312 5.839539\n1.931312 -1.931312 5.839539\n1.931312 1.931312 -5.839539\nHo Cu O\n2 1 4\ndirect\n0.347938 0.347938 0.000000 Ho\n0.652062 0.652062 0.000000 Ho\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ho",
"Cu",
"O"
],
"chemical_system": "Cu-Ho-O",
"density": 8.71777891587583,
"density_atomic": 0.08034421420071457,
"volume": 87.1251286684156,
"volume_molar": 7.495425551061572,
"formula_full": "Ho2 Cu1 O4",
"formula_reduced": "Ho2CuO4",
"formula_anonymous": "AB2C4",
"energy": -54.76261575,
"energy_per_atom": -7.823230821428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.01461575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.979000Z",
"spacegroup": 139
},
{
"id": "mp-1234087",
"created_at": "2022-09-04T14:46:29.110429Z",
"structure_string": "Mg1 Mn4 Cu2 P6 O24\n1.0\n8.356165 -0.224847 0.463420\n4.022380 7.234816 0.407053\n4.506673 2.547927 7.817163\nMg Mn Cu P O\n1 4 2 6 24\ndirect\n0.281360 0.866515 0.618885 Mg\n0.135423 0.142020 0.152300 Mn\n0.352506 0.374554 0.339543 Mn\n0.656179 0.620752 0.682352 Mn\n0.846048 0.858339 0.851154 Mn\n0.994970 0.002646 0.000198 Cu\n0.516529 0.495570 0.488578 Cu\n0.078368 0.743793 0.474423 P\n0.450881 0.041121 0.745287 P\n0.756032 0.429921 0.039110 P\n0.238836 0.561683 0.967640 P\n0.534605 0.968861 0.236203 P\n0.934641 0.266666 0.527803 P\n0.110109 0.314939 0.496555 O\n0.280227 0.551250 0.110161 O\n0.073718 0.897898 0.289829 O\n0.477123 0.118363 0.317117 O\n0.088020 0.812810 0.593670 O\n0.268702 0.574116 0.441900 O\n0.248442 0.056147 0.900029 O\n0.469387 0.238047 0.590270 O\n0.167704 0.398635 0.010371 O\n0.590683 0.442189 0.219948 O\n0.093945 0.775648 0.904791 O\n0.399085 0.025432 0.145089 O\n0.609615 0.948998 0.820777 O\n0.909214 0.225450 0.080322 O\n0.410538 0.573044 0.777724 O\n0.845885 0.594158 0.964429 O\n0.506038 0.776986 0.408784 O\n0.746362 0.936901 0.099595 O\n0.746265 0.443130 0.546080 O\n0.964072 0.210541 0.384688 O\n0.473147 0.898779 0.668088 O\n0.909834 0.102147 0.718100 O\n0.688487 0.436647 0.913047 O\n0.897023 0.673743 0.568911 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Mg",
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-Mn-O-P",
"density": 3.3951816907531387,
"density_atomic": 0.08039637664080267,
"volume": 460.21974554039554,
"volume_molar": 7.4905624004747136,
"formula_full": "Mg1 Mn4 Cu2 P6 O24",
"formula_reduced": "MgMn4Cu2(PO4)6",
"formula_anonymous": "AB2C4D6E24",
"energy": -283.72281659000004,
"energy_per_atom": -7.668184232162163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.56281659,
"band_gap": 0.4983999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.213000Z",
"spacegroup": 1
},
{
"id": "mp-801838",
"created_at": "2022-09-04T14:46:29.123811Z",
"structure_string": "Li4 V4 O3 F9\n1.0\n5.149351 0.000000 0.000000\n-2.545579 4.963844 0.000000\n-0.068869 -2.918301 8.613904\nLi V O F\n4 4 3 9\ndirect\n0.174559 0.623086 0.147428 Li\n0.367342 0.593591 0.401229 Li\n0.666107 0.569863 0.631920 Li\n0.871064 0.576842 0.908307 Li\n0.483167 0.011241 0.501163 V\n0.061037 0.029547 0.997572 V\n0.256782 0.017116 0.254623 V\n0.729674 0.018378 0.760647 V\n0.430681 0.134056 0.809509 O\n0.325477 0.119535 0.067991 O\n0.176362 0.853019 0.436467 O\n0.728690 0.526289 0.371074 F\n0.963277 0.171569 0.298847 F\n0.834504 0.136584 0.562141 F\n0.249902 0.520046 0.872061 F\n0.803334 0.514978 0.115356 F\n0.676018 0.855364 0.952259 F\n0.009207 0.849550 0.708555 F\n0.543264 0.845523 0.192498 F\n0.264771 0.494703 0.625572 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.397712095025016,
"density_atomic": 0.09083628158437654,
"volume": 220.17633979680556,
"volume_molar": 6.629664551389765,
"formula_full": "Li4 V4 O3 F9",
"formula_reduced": "Li4V4(OF3)3",
"formula_anonymous": "A3B4C4D9",
"energy": -99.08780455,
"energy_per_atom": -4.9543902275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.06880454999998,
"band_gap": 0.7206999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0001903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.127000Z",
"spacegroup": 1
},
{
"id": "mp-1194196",
"created_at": "2022-09-04T14:46:29.296844Z",
"structure_string": "Te2 I2 N2 O20\n1.0\n6.907697 0.000000 0.000000\n-2.389174 -8.687460 0.000000\n-3.259806 0.805382 -9.328643\nTe I N O\n2 2 2 20\ndirect\n0.974058 0.349401 0.664646 Te\n0.025942 0.650599 0.335354 Te\n0.536113 0.359393 0.241586 I\n0.463887 0.640607 0.758414 I\n0.886346 0.258312 0.952072 N\n0.113654 0.741688 0.047928 N\n0.416714 0.116151 0.769720 O\n0.583286 0.883849 0.230280 O\n0.103642 0.284532 0.555141 O\n0.896358 0.715468 0.444859 O\n0.710929 0.374231 0.577173 O\n0.289071 0.625769 0.422827 O\n0.160157 0.549915 0.761144 O\n0.839843 0.450085 0.238856 O\n0.257212 0.004370 0.737704 O\n0.742788 0.995630 0.262296 O\n0.991364 0.224223 0.824061 O\n0.008636 0.775777 0.175939 O\n0.075721 0.825788 0.962883 O\n0.924279 0.174212 0.037117 O\n0.531604 0.794912 0.892252 O\n0.468396 0.205088 0.107748 O\n0.598566 0.504133 0.845666 O\n0.401434 0.495867 0.154334 O\n0.580920 0.985013 0.539682 O\n0.419080 0.014987 0.460318 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Te",
"I",
"N",
"O"
],
"chemical_system": "I-N-O-Te",
"density": 2.5420880474898446,
"density_atomic": 0.04644391027315761,
"volume": 559.8150510386024,
"volume_molar": 12.9664809112348,
"formula_full": "Te2 I2 N2 O20",
"formula_reduced": "TeINO10",
"formula_anonymous": "ABCD10",
"energy": -132.34762528,
"energy_per_atom": -5.090293279999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.12762528,
"band_gap": 0.6393,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0024628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.522000Z",
"spacegroup": 2
},
{
"id": "mp-1176095",
"created_at": "2022-09-04T14:46:29.300391Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.035994 0.000000 0.000000\n0.600964 9.822358 0.000000\n0.303618 2.337109 9.844002\nLi Mn Co O\n9 2 5 16\ndirect\n0.999562 0.747597 0.871328 Li\n0.503301 0.499042 0.503207 Li\n0.000797 0.249570 0.127543 Li\n0.495840 0.001114 0.744605 Li\n0.503784 0.501293 0.998839 Li\n0.000084 0.250115 0.623344 Li\n0.496125 0.999891 0.252935 Li\n0.000028 0.752103 0.378327 Li\n0.499903 0.751081 0.624763 Li\n0.997572 0.997071 0.000182 Mn\n0.502460 0.253713 0.873257 Mn\n0.006840 0.500856 0.251074 Co\n0.999450 0.989902 0.502787 Co\n0.495866 0.747675 0.127205 Co\n0.005549 0.512640 0.744945 Co\n0.500364 0.248114 0.375997 Co\n0.472666 0.870282 0.949181 O\n0.994698 0.611667 0.578754 O\n0.504784 0.371214 0.198240 O\n0.971188 0.125251 0.821645 O\n0.953444 0.624708 0.075714 O\n0.474165 0.378782 0.696894 O\n0.009611 0.120093 0.329846 O\n0.480272 0.885759 0.443387 O\n0.525355 0.615803 0.805948 O\n0.991456 0.374893 0.426854 O\n0.533368 0.126436 0.053676 O\n0.003382 0.890731 0.669709 O\n0.026323 0.382139 0.920015 O\n0.529291 0.124661 0.550314 O\n0.038413 0.870347 0.177647 O\n0.484060 0.625458 0.301843 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0897796868892575,
"density_atomic": 0.1090088146268292,
"volume": 293.55424246695895,
"volume_molar": 5.524453027597489,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.30335517,
"energy_per_atom": -6.4782298490625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.78535517,
"band_gap": 0.1764999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.704000Z",
"spacegroup": 1
},
{
"id": "mp-1027169",
"created_at": "2022-09-04T14:46:29.301434Z",
"structure_string": "Te4 Mo1 W3 S4\n1.0\n1.680033 -2.909903 0.000000\n1.680033 2.909903 0.000000\n0.000000 0.000000 40.557868\nTe Mo W S\n4 1 3 4\ndirect\n0.333333 0.666667 0.707561 Te\n0.666667 0.333333 0.419981 Te\n0.666667 0.333333 0.513628 Te\n0.333333 0.666667 0.613923 Te\n0.333333 0.666667 0.093903 Mo\n0.333333 0.666667 0.466832 W\n0.666667 0.333333 0.281428 W\n0.666667 0.333333 0.660749 W\n0.333333 0.666667 0.318858 S\n0.666667 0.333333 0.056657 S\n0.666667 0.333333 0.131184 S\n0.333333 0.666667 0.244044 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.385538706093336,
"density_atomic": 0.03026075840611792,
"volume": 396.55318082093805,
"volume_molar": 19.900825614411843,
"formula_full": "Te4 Mo1 W3 S4",
"formula_reduced": "Te4MoW3S4",
"formula_anonymous": "AB3C4D4",
"energy": -87.09947233,
"energy_per_atom": -7.258289360833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.39947233,
"band_gap": 0.9338000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.489000Z",
"spacegroup": 156
},
{
"id": "mp-1177601",
"created_at": "2022-09-04T14:46:29.320523Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.649339 0.000000 0.000000\n0.036899 8.690102 0.000000\n0.304194 0.032622 12.442083\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.916931 0.907040 0.695175 Li\n0.921882 0.296441 0.754919 Li\n0.791809 0.223411 0.177101 Li\n0.711431 0.725289 0.322084 Li\n0.581319 0.800064 0.743913 Li\n0.579913 0.404186 0.803332 Li\n0.418038 0.593215 0.197342 Li\n0.415238 0.202153 0.259603 Li\n0.287517 0.276993 0.676446 Li\n0.207875 0.779863 0.826333 Li\n0.088115 0.699853 0.241507 Li\n0.084235 0.091753 0.302194 Li\n0.748022 0.964978 0.896380 Mn\n0.253058 0.037874 0.102288 Mn\n0.245843 0.457347 0.890756 Mn\n0.249638 0.537161 0.399531 Mn\n0.751496 0.466507 0.608438 V\n0.753852 0.542975 0.111493 V\n0.747252 0.042983 0.388724 V\n0.252520 0.957636 0.611434 V\n0.961245 0.751450 0.493450 P\n0.894527 0.610734 0.853884 P\n0.902146 0.902466 0.151885 P\n0.604497 0.111078 0.643017 P\n0.602900 0.403671 0.351157 P\n0.538819 0.252202 0.006442 P\n0.461267 0.755356 0.996801 P\n0.393079 0.596766 0.657181 P\n0.395353 0.886825 0.358660 P\n0.097652 0.095267 0.845910 P\n0.106971 0.387140 0.138287 P\n0.042059 0.249352 0.503619 P\n0.953112 0.136284 0.432171 O\n0.936103 0.323536 0.591768 O\n0.931430 0.406454 0.163549 O\n0.915742 0.104904 0.849222 O\n0.886056 0.637272 0.573187 O\n0.848568 0.584554 0.971705 O\n0.852213 0.779359 0.819982 O\n0.858230 0.023016 0.241642 O\n0.850841 0.737852 0.188070 O\n0.832410 0.832423 0.430275 O\n0.832962 0.955497 0.048116 O\n0.808982 0.491686 0.782706 O\n0.696117 0.988871 0.706501 O\n0.669712 0.453834 0.456516 O\n0.666751 0.333332 0.069635 O\n0.655171 0.240543 0.312598 O\n0.646909 0.278705 0.679192 O\n0.647114 0.525045 0.261678 O\n0.642796 0.094497 0.522663 O\n0.610593 0.139271 0.924294 O\n0.573526 0.604185 0.657091 O\n0.571021 0.905505 0.333951 O\n0.569221 0.829531 0.908121 O\n0.549871 0.639843 0.067766 O\n0.449422 0.368085 0.935585 O\n0.433271 0.177158 0.094966 O\n0.428966 0.093142 0.667310 O\n0.421748 0.395483 0.350657 O\n0.394940 0.870775 0.080276 O\n0.359822 0.901240 0.479176 O\n0.352726 0.474784 0.747942 O\n0.352820 0.718170 0.322496 O\n0.340687 0.760481 0.692030 O\n0.332120 0.678874 0.934648 O\n0.324687 0.538876 0.554709 O\n0.303586 0.009144 0.295677 O\n0.200046 0.508855 0.198796 O\n0.169869 0.042488 0.948905 O\n0.173222 0.167445 0.563974 O\n0.146068 0.256879 0.805285 O\n0.136801 0.973112 0.756315 O\n0.148437 0.218789 0.175802 O\n0.134668 0.397508 0.015682 O\n0.112120 0.365012 0.421495 O\n0.083246 0.893590 0.151720 O\n0.072189 0.594144 0.835310 O\n0.067593 0.675076 0.405429 O\n0.048995 0.864864 0.564134 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9234866520043576,
"density_atomic": 0.08554391056388347,
"volume": 935.1922243519213,
"volume_molar": 7.039824015880962,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -610.45124744,
"energy_per_atom": -7.630640593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.00324744,
"band_gap": 0.4852000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.423000Z",
"spacegroup": 1
},
{
"id": "mp-1249045",
"created_at": "2022-09-04T14:46:29.346117Z",
"structure_string": "V4 Zn4 Si8 O24\n1.0\n5.247573 0.137357 1.229630\n-3.590937 6.342287 6.079102\n-1.304929 -6.805231 6.328962\nV Zn Si O\n4 4 8 24\ndirect\n0.250013 0.999960 0.903813 V\n0.250011 0.500045 0.596172 V\n0.750082 0.499975 0.403888 V\n0.749910 0.000069 0.096104 V\n0.250017 0.500000 0.260373 Zn\n0.750011 0.999999 0.760348 Zn\n0.749992 0.499994 0.739656 Zn\n0.249969 0.999990 0.239625 Zn\n0.526147 0.304895 0.084016 Si\n0.026148 0.804891 0.584000 Si\n0.973846 0.695123 0.084020 Si\n0.473845 0.195111 0.584005 Si\n0.026155 0.304888 0.915993 Si\n0.526153 0.804884 0.415980 Si\n0.473849 0.695103 0.916004 Si\n0.973850 0.195106 0.415988 Si\n0.818319 0.355976 0.023724 O\n0.318326 0.855980 0.523715 O\n0.681682 0.644013 0.023724 O\n0.181673 0.144010 0.523719 O\n0.181672 0.644015 0.976287 O\n0.681680 0.144018 0.476281 O\n0.318331 0.355986 0.976284 O\n0.818319 0.855981 0.476281 O\n0.504940 0.383239 0.236676 O\n0.004913 0.883235 0.736654 O\n0.995079 0.616754 0.236675 O\n0.495093 0.116754 0.736656 O\n0.495090 0.616761 0.763346 O\n0.995062 0.116761 0.263326 O\n0.004915 0.383243 0.763342 O\n0.504919 0.883244 0.263326 O\n0.963245 0.127245 0.914275 O\n0.463265 0.627239 0.414293 O\n0.536777 0.872743 0.914277 O\n0.036786 0.372747 0.414298 O\n0.463200 0.127256 0.085703 O\n0.963225 0.627249 0.585723 O\n0.036725 0.872765 0.085705 O\n0.536760 0.372753 0.585722 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"V",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-V-Zn",
"density": 3.7948744552580873,
"density_atomic": 0.0851089187871279,
"volume": 469.9859964153335,
"volume_molar": 7.075804564104984,
"formula_full": "V4 Zn4 Si8 O24",
"formula_reduced": "VZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -313.02592532,
"energy_per_atom": -7.825648133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.73792532,
"band_gap": 0.6155999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.362000Z",
"spacegroup": 15
},
{
"id": "mp-1518671",
"created_at": "2022-09-04T14:46:29.377172Z",
"structure_string": "Sr1 Tb1 Eu1 Co1 O6\n1.0\n-0.000000 -4.041114 -4.041114\n4.041114 -0.000000 -4.041114\n4.041114 -4.041114 0.000000\nSr Tb Eu Co O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 -0.000000 Co\n0.770279 0.229721 0.229721 O\n0.229721 0.770279 0.770279 O\n0.770279 0.229721 0.770279 O\n0.229721 0.770279 0.229721 O\n0.770279 0.770279 0.229721 O\n0.229721 0.229721 0.770279 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Tb",
"Eu",
"Co",
"O"
],
"chemical_system": "Co-Eu-O-Sr-Tb",
"density": 6.9628255189004555,
"density_atomic": 0.07576466339322953,
"volume": 131.98765165890802,
"volume_molar": 7.948482168717916,
"formula_full": "Sr1 Tb1 Eu1 Co1 O6",
"formula_reduced": "SrTbEuCoO6",
"formula_anonymous": "ABCDE6",
"energy": -79.48900937,
"energy_per_atom": -7.948900937,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.72900937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9977569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.925000Z",
"spacegroup": 216
},
{
"id": "mp-17387",
"created_at": "2022-09-04T14:46:29.386728Z",
"structure_string": "Li4 V4 As4 O20\n1.0\n6.587919 0.000000 0.000000\n0.000000 7.633370 0.000000\n0.000000 0.000000 7.586741\nLi V As O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.226212 0.331370 V\n0.250000 0.726211 0.168629 V\n0.750000 0.273788 0.831370 V\n0.250000 0.773788 0.668629 V\n0.750000 0.875490 0.625009 As\n0.750000 0.624509 0.125009 As\n0.250000 0.375490 0.874992 As\n0.250000 0.124510 0.374992 As\n0.750000 0.002725 0.813967 O\n0.954370 0.735750 0.627962 O\n0.454370 0.264250 0.372039 O\n0.045630 0.235750 0.872039 O\n0.545630 0.764250 0.127962 O\n0.045630 0.264250 0.372039 O\n0.545630 0.735750 0.627962 O\n0.954370 0.764250 0.127962 O\n0.750000 0.172027 0.114175 O\n0.250000 0.827974 0.885825 O\n0.250000 0.672026 0.385825 O\n0.750000 0.327973 0.614175 O\n0.454370 0.235750 0.872039 O\n0.250000 0.997276 0.186033 O\n0.250000 0.006097 0.564790 O\n0.750000 0.497276 0.313967 O\n0.250000 0.493902 0.064790 O\n0.750000 0.506097 0.935209 O\n0.750000 0.993902 0.435209 O\n0.250000 0.502725 0.686034 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"As",
"O"
],
"chemical_system": "As-Li-O-V",
"density": 3.7047860668865256,
"density_atomic": 0.08387454082967633,
"volume": 381.5222078530631,
"volume_molar": 7.17993887111601,
"formula_full": "Li4 V4 As4 O20",
"formula_reduced": "LiVAsO5",
"formula_anonymous": "ABCD5",
"energy": -231.49379901,
"energy_per_atom": -7.2341812190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.95379901,
"band_gap": 1.6977999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.933000Z",
"spacegroup": 62
},
{
"id": "mp-1219533",
"created_at": "2022-09-04T14:46:29.484484Z",
"structure_string": "Re1 Ir1\n1.0\n1.387864 -2.403852 0.000000\n1.387864 2.403852 0.000000\n0.000000 0.000000 4.408738\nRe Ir\n1 1\ndirect\n0.000000 0.000000 0.500000 Re\n0.333333 0.666667 0.000000 Ir\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Re",
"Ir"
],
"chemical_system": "Ir-Re",
"density": 21.361357429094866,
"density_atomic": 0.06798781330313966,
"volume": 29.41703671336699,
"volume_molar": 8.85767679149919,
"formula_full": "Re1 Ir1",
"formula_reduced": "ReIr",
"formula_anonymous": "AB",
"energy": -21.67981122,
"energy_per_atom": -10.83990561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.67981122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.184000Z",
"spacegroup": 187
},
{
"id": "mp-8134",
"created_at": "2022-09-04T14:46:29.492641Z",
"structure_string": "U1 O3\n1.0\n1.904633 -3.298921 0.000000\n1.904633 3.298921 0.000000\n0.000000 0.000000 4.152567\nU O\n1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.886926 O\n0.000000 0.000000 0.500000 O\n0.333333 0.666667 0.113074 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"U",
"O"
],
"chemical_system": "O-U",
"density": 9.101782039814061,
"density_atomic": 0.07665317127392873,
"volume": 52.1830986705762,
"volume_molar": 7.856349137179469,
"formula_full": "U1 O3",
"formula_reduced": "UO3",
"formula_anonymous": "AB3",
"energy": -40.12841638,
"energy_per_atom": -10.032104095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.06741638,
"band_gap": 1.6491999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.934000Z",
"spacegroup": 164
}
]
}