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=10191",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10189",
"results": [
{
"id": "mp-1518507",
"created_at": "2022-09-04T14:46:21.670457Z",
"structure_string": "Ba4 Eu4 Y4 Sn4 O24\n1.0\n8.522925 0.000000 0.000000\n0.000000 8.447077 0.000000\n0.000000 0.000000 8.587770\nBa Eu Y Sn O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 -0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.000000 -0.000000 0.500000 Eu\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.250000 Y\n0.750000 0.250000 0.750000 Y\n0.250000 0.750000 0.750000 Y\n0.750000 0.750000 0.750000 Sn\n0.250000 0.250000 0.750000 Sn\n0.250000 0.750000 0.250000 Sn\n0.750000 0.250000 0.250000 Sn\n0.990976 0.199399 0.297932 O\n0.009024 0.800601 0.297932 O\n0.009024 0.199399 0.702068 O\n0.990976 0.800601 0.702068 O\n0.282041 0.989905 0.218741 O\n0.282041 0.010095 0.781259 O\n0.717959 0.010095 0.218741 O\n0.717959 0.989905 0.781259 O\n0.198438 0.295525 0.991285 O\n0.801562 0.295525 0.008715 O\n0.198438 0.704475 0.008715 O\n0.801562 0.704475 0.991285 O\n0.509024 0.300601 0.202068 O\n0.490976 0.699399 0.202068 O\n0.490976 0.300601 0.797932 O\n0.509024 0.699399 0.797932 O\n0.217959 0.510095 0.281259 O\n0.217959 0.489905 0.718741 O\n0.782041 0.489905 0.281259 O\n0.782041 0.510095 0.718741 O\n0.301562 0.204475 0.508715 O\n0.698438 0.204475 0.491285 O\n0.301562 0.795525 0.491285 O\n0.698438 0.795525 0.508715 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Y",
"Sn",
"O"
],
"chemical_system": "Ba-Eu-O-Sn-Y",
"density": 6.36967678218252,
"density_atomic": 0.06469704828108647,
"volume": 618.2662279461921,
"volume_molar": 9.308215629615537,
"formula_full": "Ba4 Eu4 Y4 Sn4 O24",
"formula_reduced": "BaEuYSnO6",
"formula_anonymous": "ABCDE6",
"energy": -329.67843635,
"energy_per_atom": -8.24196090875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.19043635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9396346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.844000Z",
"spacegroup": 48
},
{
"id": "mp-1200375",
"created_at": "2022-09-04T14:47:58.297354Z",
"structure_string": "Fe4 Cu2 S8 O44\n1.0\n-4.871294 0.000000 0.357353\n0.223823 0.000000 -10.473819\n0.000000 -16.750908 0.000000\nFe Cu S O\n4 2 8 44\ndirect\n0.250195 0.475915 0.123553 Fe\n0.749805 0.024085 0.623553 Fe\n0.749805 0.524085 0.876447 Fe\n0.250195 0.975915 0.376447 Fe\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.198097 0.362329 0.783970 S\n0.801903 0.137671 0.283970 S\n0.801903 0.637671 0.216030 S\n0.198097 0.862329 0.716030 S\n0.734888 0.323775 0.030694 S\n0.265112 0.176225 0.530694 S\n0.265112 0.676225 0.969306 S\n0.734888 0.823775 0.469306 S\n0.951272 0.936777 0.711831 O\n0.048728 0.563223 0.211831 O\n0.048728 0.063223 0.288169 O\n0.951272 0.436777 0.788169 O\n0.400153 0.915054 0.654310 O\n0.599847 0.584946 0.154310 O\n0.599847 0.084946 0.345690 O\n0.400153 0.415054 0.845690 O\n0.319493 0.867417 0.796391 O\n0.680507 0.632583 0.296391 O\n0.680507 0.132583 0.203609 O\n0.319493 0.367417 0.703609 O\n0.112895 0.724863 0.698662 O\n0.887105 0.775137 0.198662 O\n0.887105 0.275137 0.301338 O\n0.112895 0.224863 0.801338 O\n0.849318 0.396525 0.959242 O\n0.150682 0.103475 0.459242 O\n0.150682 0.603475 0.040758 O\n0.849318 0.896525 0.540758 O\n0.920430 0.355389 0.100892 O\n0.079570 0.144611 0.600892 O\n0.079570 0.644611 0.899108 O\n0.920430 0.855389 0.399108 O\n0.459996 0.369912 0.049810 O\n0.540004 0.130088 0.549810 O\n0.540004 0.630088 0.950190 O\n0.459996 0.869912 0.450190 O\n0.706095 0.186532 0.015777 O\n0.293905 0.313468 0.515777 O\n0.293905 0.813468 0.984223 O\n0.706095 0.686532 0.484223 O\n0.238560 0.577829 0.568916 O\n0.761440 0.922171 0.068916 O\n0.761440 0.422171 0.431084 O\n0.238560 0.077829 0.931084 O\n0.653749 0.642145 0.782384 O\n0.346251 0.857855 0.282384 O\n0.346251 0.357855 0.217616 O\n0.653749 0.142145 0.717616 O\n0.852649 0.471000 0.596192 O\n0.147351 0.029000 0.096192 O\n0.147351 0.529000 0.403808 O\n0.852649 0.971000 0.903808 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Fe-O-S",
"density": 2.5511382569703933,
"density_atomic": 0.06797067702206279,
"volume": 853.3091406633131,
"volume_molar": 8.859909925636398,
"formula_full": "Fe4 Cu2 S8 O44",
"formula_reduced": "Fe2Cu(S2O11)2",
"formula_anonymous": "AB2C4D22",
"energy": -352.44691156,
"energy_per_atom": -6.076670888965517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.19491156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.3669422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.975000Z",
"spacegroup": 14
},
{
"id": "mp-1190827",
"created_at": "2022-09-04T14:45:53.552092Z",
"structure_string": "Ba8 Co4 Ge8 O28\n1.0\n8.492882 0.002857 0.000230\n0.002857 8.495690 -0.001091\n0.000444 -0.001401 11.284451\nBa Co Ge O\n8 4 8 28\ndirect\n0.334135 0.165604 0.245607 Ba\n0.334446 0.165638 0.745742 Ba\n0.165885 0.665453 0.254300 Ba\n0.165919 0.665506 0.754091 Ba\n0.665580 0.834306 0.245944 Ba\n0.665864 0.834398 0.745844 Ba\n0.834117 0.334434 0.254057 Ba\n0.834227 0.334344 0.754264 Ba\n0.499911 0.499960 0.500100 Co\n0.000558 0.999703 0.000005 Co\n0.499860 0.499616 0.000093 Co\n0.000141 0.999780 0.500002 Co\n0.140597 0.359604 0.019128 Ge\n0.140586 0.359053 0.519315 Ge\n0.359515 0.859166 0.480575 Ge\n0.360023 0.858759 0.980778 Ge\n0.858590 0.640889 0.019161 Ge\n0.859042 0.640888 0.519399 Ge\n0.640830 0.140767 0.480683 Ge\n0.640858 0.140768 0.980930 Ge\n0.000068 0.500842 0.080860 O\n0.999693 0.499907 0.580949 O\n0.499924 0.000227 0.418977 O\n0.500277 0.999952 0.919129 O\n0.137733 0.361961 0.364786 O\n0.138180 0.362684 0.864483 O\n0.362569 0.861826 0.135425 O\n0.362234 0.862079 0.635126 O\n0.862113 0.637799 0.364863 O\n0.861868 0.637379 0.864514 O\n0.637064 0.138276 0.135561 O\n0.637733 0.137905 0.635226 O\n0.315980 0.420477 0.093250 O\n0.316179 0.420273 0.593046 O\n0.183701 0.919854 0.406759 O\n0.184069 0.919215 0.907217 O\n0.683515 0.579313 0.093362 O\n0.683380 0.580263 0.593320 O\n0.816601 0.079901 0.406852 O\n0.816823 0.080375 0.907194 O\n0.579917 0.316485 0.406954 O\n0.579579 0.316047 0.906778 O\n0.918551 0.816896 0.092758 O\n0.920419 0.816412 0.593271 O\n0.420937 0.683663 0.406586 O\n0.421409 0.683470 0.906564 O\n0.079241 0.184273 0.092905 O\n0.079559 0.183611 0.593265 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Ge",
"O"
],
"chemical_system": "Ba-Co-Ge-O",
"density": 4.820163332932449,
"density_atomic": 0.05895316308405735,
"volume": 814.2056759797609,
"volume_molar": 10.215127475710563,
"formula_full": "Ba8 Co4 Ge8 O28",
"formula_reduced": "Ba2CoGe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.00876750000003,
"energy_per_atom": -7.062682656250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.2207675,
"band_gap": 2.124000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.507000Z",
"spacegroup": 113
},
{
"id": "mp-1571048",
"created_at": "2022-09-04T14:44:13.386817Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n-0.917709 4.405700 -4.685041\n-6.700867 2.370282 5.048330\n3.100127 8.386337 4.332140\nLi V C O\n8 4 8 24\ndirect\n0.166778 0.829553 0.380901 Li\n0.666757 0.829456 0.880991 Li\n0.620236 0.665992 0.420455 Li\n0.120493 0.666254 0.920365 Li\n0.214298 0.332135 0.730706 Li\n0.714242 0.332081 0.230753 Li\n0.922772 0.169294 0.519412 Li\n0.422828 0.169301 0.019451 Li\n0.314148 0.499818 0.180179 V\n0.439444 0.999754 0.554750 V\n0.813976 0.499921 0.680257 V\n0.939420 0.999801 0.054938 V\n0.777335 0.802047 0.614771 C\n0.277379 0.801917 0.114940 C\n0.247409 0.698319 0.645237 C\n0.747420 0.698214 0.145304 C\n0.050791 0.301577 0.044617 C\n0.550650 0.301448 0.544613 C\n0.277888 0.197833 0.318219 C\n0.777946 0.197887 0.818185 C\n0.226811 0.802826 0.718338 O\n0.726645 0.802543 0.218555 O\n0.203588 0.701223 0.241628 O\n0.703456 0.701414 0.741531 O\n0.747156 0.948695 0.591026 O\n0.247130 0.948603 0.091373 O\n0.374286 0.750546 0.515506 O\n0.874252 0.750358 0.015520 O\n0.878074 0.744799 0.514254 O\n0.378176 0.744864 0.014296 O\n0.143420 0.552026 0.699666 O\n0.643458 0.551918 0.199796 O\n0.175843 0.299770 0.367343 O\n0.675752 0.299767 0.867298 O\n0.899047 0.198387 0.143662 O\n0.398904 0.198075 0.643494 O\n0.595374 0.447917 0.550503 O\n0.095554 0.448027 0.050439 O\n0.654786 0.247840 0.442742 O\n0.155018 0.247999 0.942712 O\n0.253338 0.051307 0.395238 O\n0.753564 0.051319 0.895114 O\n0.907584 0.253550 0.689392 O\n0.407701 0.253458 0.189475 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.3431130936585736,
"density_atomic": 0.0839726433358564,
"volume": 523.9801708279911,
"volume_molar": 7.1715507822159275,
"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -336.50877728,
"energy_per_atom": -7.647926756363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.22077728,
"band_gap": 2.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0253596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.244000Z",
"spacegroup": 43
},
{
"id": "mp-715598",
"created_at": "2022-09-04T14:45:59.121282Z",
"structure_string": "V14 O26\n1.0\n5.573423 -0.044740 0.069016\n2.257185 6.677444 0.766805\n-0.145265 0.125560 11.451320\nV O\n14 26\ndirect\n0.407100 0.754685 0.359540 V\n0.610340 0.226955 0.639291 V\n0.208726 0.491697 0.790404 V\n0.790991 0.512986 0.201325 V\n0.790209 0.717650 0.946292 V\n0.214275 0.287262 0.051176 V\n0.199593 0.788032 0.059610 V\n0.795625 0.219134 0.940253 V\n0.217285 0.978431 0.794502 V\n0.799770 0.018024 0.214819 V\n0.380324 0.267136 0.346324 V\n0.613820 0.732862 0.645718 V\n0.002771 0.996732 0.504560 V\n0.998960 0.497669 0.498642 V\n0.867183 0.771369 0.120174 O\n0.127748 0.243158 0.879139 O\n0.410940 0.693419 0.179637 O\n0.583590 0.298807 0.818689 O\n0.048612 0.074221 0.090498 O\n0.947367 0.932130 0.909958 O\n0.151433 0.365779 0.204043 O\n0.858460 0.634535 0.793098 O\n0.894244 0.757239 0.550641 O\n0.090811 0.244819 0.455485 O\n0.674322 0.285267 0.249729 O\n0.330040 0.696726 0.748399 O\n0.805016 0.446613 0.022766 O\n0.188184 0.559464 0.973489 O\n0.963760 0.072874 0.670415 O\n0.029409 0.934255 0.331201 O\n0.248237 0.394534 0.644337 O\n0.748870 0.597234 0.363918 O\n0.504756 0.988174 0.293446 O\n0.517858 0.989353 0.701058 O\n0.542493 0.167805 0.053597 O\n0.456943 0.832740 0.945512 O\n0.714448 0.472989 0.606645 O\n0.272037 0.546534 0.398699 O\n0.371546 0.834830 0.511715 O\n0.621903 0.175876 0.491256 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.392326269671944,
"density_atomic": 0.09370179804996202,
"volume": 426.8861519463256,
"volume_molar": 6.426921238788802,
"formula_full": "V14 O26",
"formula_reduced": "V7O13",
"formula_anonymous": "A7B13",
"energy": -354.90018354999995,
"energy_per_atom": -8.87250458875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.23818355,
"band_gap": 0.5731000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.560000Z",
"spacegroup": 1
},
{
"id": "mp-764552",
"created_at": "2022-09-04T14:43:07.550783Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.271317 0.000000 0.000000\n0.043552 9.125378 0.000000\n0.138538 0.076231 10.179411\nLi Fe B O\n4 8 8 24\ndirect\n0.659253 0.988979 0.844348 Li\n0.342625 0.006101 0.127791 Li\n0.148224 0.513435 0.334349 Li\n0.154697 0.489599 0.832096 Li\n0.838611 0.827025 0.122837 Fe\n0.159355 0.847970 0.373172 Fe\n0.663508 0.654583 0.870523 Fe\n0.350220 0.672028 0.617940 Fe\n0.658879 0.324553 0.367150 Fe\n0.845004 0.170928 0.623745 Fe\n0.344933 0.342822 0.116291 Fe\n0.160029 0.157599 0.872669 Fe\n0.846542 0.834525 0.626257 B\n0.661712 0.655622 0.367498 B\n0.167441 0.829738 0.873797 B\n0.337512 0.677160 0.124773 B\n0.659186 0.332048 0.867352 B\n0.339174 0.332608 0.623289 B\n0.843869 0.156166 0.124902 B\n0.168033 0.177584 0.367134 B\n0.755667 0.971830 0.650470 O\n0.913208 0.826943 0.915726 O\n0.307062 0.955404 0.884531 O\n0.790899 0.777808 0.318663 O\n0.697627 0.713921 0.659128 O\n0.204544 0.807552 0.154428 O\n0.088172 0.813299 0.574667 O\n0.580417 0.691206 0.072715 O\n0.781261 0.521533 0.367482 O\n0.410866 0.668557 0.415777 O\n0.275047 0.700049 0.822935 O\n0.805057 0.454422 0.868272 O\n0.230077 0.545360 0.148064 O\n0.710042 0.275423 0.175996 O\n0.575950 0.304593 0.566624 O\n0.255038 0.472530 0.641963 O\n0.403986 0.335400 0.906588 O\n0.926262 0.188664 0.426493 O\n0.766185 0.197494 0.825251 O\n0.290062 0.311491 0.337894 O\n0.191585 0.215704 0.666246 O\n0.715131 0.024746 0.113071 O\n0.094246 0.168349 0.083429 O\n0.273496 0.047865 0.336804 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.204698344780784,
"density_atomic": 0.08985867894481889,
"volume": 489.65776613542096,
"volume_molar": 6.701790890669696,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.78990406,
"energy_per_atom": -7.904316001363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.25390406,
"band_gap": 1.3895,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0003209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56Z",
"spacegroup": 1
},
{
"id": "mp-705361",
"created_at": "2022-09-04T14:44:17.330847Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n13.449560 0.000000 0.000000\n0.000000 5.041581 0.000000\n0.000000 4.953794 8.108545\nLi Cr P O\n4 4 8 28\ndirect\n0.380183 0.989822 0.356491 Li\n0.880183 0.010178 0.143509 Li\n0.119817 0.989822 0.856491 Li\n0.619817 0.010178 0.643509 Li\n0.667867 0.026790 0.266155 Cr\n0.832133 0.026790 0.766155 Cr\n0.332133 0.973210 0.733845 Cr\n0.167867 0.973210 0.233845 Cr\n0.471176 0.481572 0.725564 P\n0.528824 0.518428 0.274436 P\n0.821874 0.730722 0.539390 P\n0.678126 0.730722 0.039390 P\n0.028824 0.481572 0.225564 P\n0.321874 0.269278 0.960610 P\n0.178126 0.269278 0.460610 P\n0.971176 0.518428 0.774436 P\n0.044307 0.220105 0.185205 O\n0.784421 0.413555 0.575727 O\n0.392314 0.744009 0.631629 O\n0.424972 0.406044 0.290569 O\n0.939705 0.692926 0.576226 O\n0.060295 0.307074 0.423774 O\n0.892314 0.255991 0.868371 O\n0.774738 0.829814 0.651442 O\n0.544307 0.779895 0.314795 O\n0.075028 0.406044 0.790569 O\n0.439705 0.307074 0.923774 O\n0.806112 0.973884 0.356350 O\n0.575028 0.593956 0.709431 O\n0.284421 0.586445 0.924273 O\n0.455693 0.220105 0.685205 O\n0.607686 0.255991 0.368371 O\n0.715579 0.413555 0.075727 O\n0.193888 0.026116 0.643650 O\n0.107686 0.744009 0.131629 O\n0.924972 0.593956 0.209431 O\n0.955693 0.779895 0.814795 O\n0.560295 0.692926 0.076226 O\n0.693888 0.973884 0.856350 O\n0.225262 0.170186 0.348558 O\n0.725262 0.829814 0.151442 O\n0.306112 0.026116 0.143650 O\n0.274738 0.170186 0.848558 O\n0.215579 0.586445 0.424273 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.8133535636449998,
"density_atomic": 0.08002670199170549,
"volume": 549.816485059705,
"volume_molar": 7.525164239086319,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -340.48857097,
"energy_per_atom": -7.7383766129545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.25657097,
"band_gap": 1.7696999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0021519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.452000Z",
"spacegroup": 14
},
{
"id": "mp-1212977",
"created_at": "2022-09-04T14:47:43.994327Z",
"structure_string": "Er4 Mo8 O30\n1.0\n9.687537 0.000000 0.000000\n0.000000 6.885871 0.000000\n0.000000 2.802797 10.295537\nEr Mo O\n4 8 30\ndirect\n0.523081 0.710636 0.224001 Er\n0.476919 0.289364 0.775999 Er\n0.023081 0.289364 0.275999 Er\n0.976919 0.710636 0.724001 Er\n0.743065 0.418478 0.010878 Mo\n0.256935 0.581522 0.989122 Mo\n0.243065 0.581522 0.489122 Mo\n0.756935 0.418478 0.510878 Mo\n0.904337 0.878765 0.156428 Mo\n0.095663 0.121235 0.843572 Mo\n0.404337 0.121235 0.343572 Mo\n0.595663 0.878765 0.656428 Mo\n0.721432 0.886029 0.147782 O\n0.278568 0.113971 0.852218 O\n0.221432 0.113971 0.352218 O\n0.778568 0.886029 0.647782 O\n0.625797 0.524192 0.103810 O\n0.374203 0.475808 0.896190 O\n0.125797 0.475808 0.396190 O\n0.874203 0.524192 0.603810 O\n0.349579 0.721478 0.081828 O\n0.650421 0.278522 0.918172 O\n0.849579 0.278522 0.418172 O\n0.150421 0.721478 0.581828 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.666238 0.616687 0.398328 O\n0.333762 0.383313 0.601672 O\n0.166238 0.383313 0.101672 O\n0.833762 0.616687 0.898328 O\n0.972374 0.948595 0.293139 O\n0.027626 0.051405 0.706861 O\n0.472374 0.051405 0.206861 O\n0.527626 0.948595 0.793139 O\n0.944204 0.619292 0.183967 O\n0.055796 0.380708 0.816033 O\n0.444204 0.380708 0.316033 O\n0.555796 0.619292 0.683967 O\n0.865350 0.255678 0.118703 O\n0.134650 0.744322 0.881297 O\n0.365350 0.744322 0.381297 O\n0.634650 0.255678 0.618703 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Er",
"Mo",
"O"
],
"chemical_system": "Er-Mo-O",
"density": 4.633885215039244,
"density_atomic": 0.06115444513452387,
"volume": 686.7857260025976,
"volume_molar": 9.847429318920085,
"formula_full": "Er4 Mo8 O30",
"formula_reduced": "Er2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -359.49258955,
"energy_per_atom": -8.559347370238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.26658955,
"band_gap": 3.2867,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.077000Z",
"spacegroup": 14
},
{
"id": "mp-1197402",
"created_at": "2022-09-04T14:43:03.017300Z",
"structure_string": "Fe8 Te8 O40\n1.0\n9.739149 0.000000 0.000000\n0.000000 8.009558 0.000000\n0.000000 2.484858 10.105250\nFe Te O\n8 8 40\ndirect\n0.486113 0.818092 0.458479 Fe\n0.986113 0.681908 0.541521 Fe\n0.513887 0.181908 0.541521 Fe\n0.013887 0.318092 0.458479 Fe\n0.391176 0.911041 0.113839 Fe\n0.891176 0.588959 0.886161 Fe\n0.608824 0.088959 0.886161 Fe\n0.108824 0.411041 0.113839 Fe\n0.165879 0.996879 0.294675 Te\n0.665879 0.503121 0.705325 Te\n0.834121 0.003121 0.705325 Te\n0.334121 0.496879 0.294675 Te\n0.282690 0.466266 0.654129 Te\n0.782690 0.033734 0.345871 Te\n0.717310 0.533734 0.345871 Te\n0.217310 0.966266 0.654129 Te\n0.496706 0.131474 0.057760 O\n0.996706 0.368526 0.942240 O\n0.503294 0.868526 0.942240 O\n0.003294 0.631474 0.057760 O\n0.142117 0.425133 0.901114 O\n0.642117 0.074867 0.098886 O\n0.857883 0.574867 0.098886 O\n0.357883 0.925133 0.901114 O\n0.055347 0.181878 0.207198 O\n0.555347 0.318122 0.792802 O\n0.944653 0.818122 0.792802 O\n0.444653 0.681878 0.207198 O\n0.362255 0.959863 0.313086 O\n0.862255 0.540137 0.686914 O\n0.637745 0.040137 0.686914 O\n0.137745 0.459863 0.313086 O\n0.350142 0.599027 0.452852 O\n0.850142 0.900973 0.547148 O\n0.649858 0.400973 0.547148 O\n0.149858 0.099027 0.452852 O\n0.197733 0.934372 0.130345 O\n0.697733 0.565628 0.869655 O\n0.802267 0.065628 0.869655 O\n0.302267 0.434372 0.130345 O\n0.205548 0.305793 0.840471 O\n0.705548 0.194207 0.159529 O\n0.794452 0.694207 0.159529 O\n0.294452 0.805793 0.840471 O\n0.394572 0.958269 0.574311 O\n0.894572 0.541731 0.425689 O\n0.605428 0.041731 0.425689 O\n0.105428 0.458269 0.574311 O\n0.543249 0.679837 0.635596 O\n0.043249 0.820163 0.364404 O\n0.456751 0.320163 0.364404 O\n0.956751 0.179837 0.635596 O\n0.155575 0.751621 0.624303 O\n0.655575 0.748379 0.375697 O\n0.844425 0.248379 0.375697 O\n0.344425 0.251621 0.624303 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-O-Te",
"density": 4.439637143480784,
"density_atomic": 0.07104138241974901,
"volume": 788.2729487036613,
"volume_molar": 8.476947597131621,
"formula_full": "Fe8 Te8 O40",
"formula_reduced": "FeTeO5",
"formula_anonymous": "ABC5",
"energy": -337.76917551,
"energy_per_atom": -6.031592419821429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.28117551,
"band_gap": 0.9235000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0003696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.469000Z",
"spacegroup": 14
},
{
"id": "mp-760028",
"created_at": "2022-09-04T14:40:08.862668Z",
"structure_string": "Li18 Mn6 F36\n1.0\n4.359618 7.372903 0.000000\n-4.359618 7.372903 0.000000\n0.000000 1.359781 10.305092\nLi Mn F\n18 6 36\ndirect\n0.942606 0.658827 0.930575 Li\n0.658827 0.942606 0.430575 Li\n0.475749 0.858095 0.951530 Li\n0.858095 0.475749 0.451530 Li\n0.992040 0.285902 0.722312 Li\n0.285902 0.992040 0.222312 Li\n0.670893 0.379992 0.967043 Li\n0.379992 0.670893 0.467043 Li\n0.197725 0.802275 0.750000 Li\n0.802275 0.197725 0.250000 Li\n0.620008 0.329107 0.532957 Li\n0.329107 0.620008 0.032957 Li\n0.714098 0.007960 0.777688 Li\n0.007960 0.714098 0.277688 Li\n0.141905 0.524251 0.548470 Li\n0.524251 0.141905 0.048470 Li\n0.341173 0.057394 0.569425 Li\n0.057394 0.341173 0.069425 Li\n0.663351 0.666539 0.703094 Mn\n0.666539 0.663351 0.203094 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333461 0.336649 0.796906 Mn\n0.336649 0.333461 0.296906 Mn\n0.933715 0.925329 0.663676 F\n0.925329 0.933715 0.163676 F\n0.732155 0.782778 0.845699 F\n0.586095 0.893612 0.607642 F\n0.782778 0.732155 0.345699 F\n0.891251 0.574228 0.611066 F\n0.893612 0.586095 0.107642 F\n0.574228 0.891251 0.111066 F\n0.758817 0.444282 0.802714 F\n0.440042 0.753417 0.800725 F\n0.444282 0.758817 0.302714 F\n0.753417 0.440042 0.300725 F\n0.599670 0.561602 0.554822 F\n0.914279 0.236688 0.560219 F\n0.252901 0.893318 0.570110 F\n0.561602 0.599670 0.054822 F\n0.236688 0.914279 0.060220 F\n0.893318 0.252901 0.070110 F\n0.106682 0.747099 0.929890 F\n0.763312 0.085721 0.939781 F\n0.438398 0.400330 0.945178 F\n0.747099 0.106682 0.429890 F\n0.085721 0.763312 0.439781 F\n0.400330 0.438398 0.445178 F\n0.246583 0.559958 0.699275 F\n0.555718 0.241183 0.697286 F\n0.559958 0.246583 0.199275 F\n0.241183 0.555718 0.197286 F\n0.425772 0.108749 0.888934 F\n0.106388 0.413905 0.892358 F\n0.108749 0.425772 0.388934 F\n0.217222 0.267845 0.654301 F\n0.413905 0.106388 0.392358 F\n0.267845 0.217222 0.154301 F\n0.074671 0.066285 0.836324 F\n0.066285 0.074671 0.336324 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.853754815498952,
"density_atomic": 0.09056959466351003,
"volume": 662.473981725499,
"volume_molar": 6.649185946314372,
"formula_full": "Li18 Mn6 F36",
"formula_reduced": "Li3MnF6",
"formula_anonymous": "AB3C6",
"energy": -339.92665275,
"energy_per_atom": -5.665444212500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.28665275,
"band_gap": 1.7229,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.510000Z",
"spacegroup": 15
},
{
"id": "mp-773177",
"created_at": "2022-09-04T14:39:34.884894Z",
"structure_string": "Na12 Co4 As4 C4 O28\n1.0\n0.041346 6.861988 5.262899\n0.041420 -6.862583 5.263527\n9.113958 0.000240 -5.164505\nNa Co As C O\n12 4 4 4 28\ndirect\n0.546333 0.296339 0.080630 Na\n0.046364 0.796374 0.080619 Na\n0.953665 0.203647 0.919373 Na\n0.453673 0.703681 0.919380 Na\n0.257420 0.253090 0.259486 Na\n0.757347 0.753070 0.259467 Na\n0.503089 0.007407 0.259492 Na\n0.003091 0.507390 0.259474 Na\n0.996898 0.492546 0.740488 Na\n0.496876 0.992582 0.740529 Na\n0.242631 0.246940 0.740511 Na\n0.742655 0.746945 0.740549 Na\n0.437285 0.687250 0.341432 Co\n0.062699 0.812748 0.658568 Co\n0.937290 0.187253 0.341427 Co\n0.562708 0.312747 0.658576 Co\n0.684377 0.434356 0.417135 As\n0.184372 0.934355 0.417130 As\n0.815622 0.065640 0.582868 As\n0.315628 0.565643 0.582867 As\n0.768071 0.018069 0.058819 C\n0.268070 0.518067 0.058814 C\n0.731931 0.481932 0.941181 C\n0.231929 0.981934 0.941184 C\n0.311941 0.061944 0.082031 O\n0.811939 0.561946 0.082028 O\n0.188059 0.438051 0.917968 O\n0.688059 0.938056 0.917973 O\n0.909731 0.159647 0.119682 O\n0.409740 0.659635 0.119679 O\n0.590263 0.340359 0.880319 O\n0.090242 0.840381 0.880317 O\n0.709668 0.959743 0.143685 O\n0.209664 0.459754 0.143685 O\n0.790340 0.540249 0.856316 O\n0.290356 0.040234 0.856319 O\n0.536130 0.286142 0.446610 O\n0.036119 0.786149 0.446610 O\n0.963864 0.213850 0.553384 O\n0.463879 0.713856 0.553391 O\n0.660297 0.910272 0.416981 O\n0.160301 0.410272 0.416976 O\n0.839692 0.589729 0.583023 O\n0.339695 0.089725 0.583019 O\n0.569017 0.516120 0.306803 O\n0.069026 0.016128 0.306797 O\n0.766200 0.319129 0.306780 O\n0.266207 0.819130 0.306784 O\n0.733800 0.180872 0.693220 O\n0.233790 0.680869 0.693214 O\n0.930982 0.983880 0.693203 O\n0.430977 0.483874 0.693203 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Co",
"As",
"C",
"O"
],
"chemical_system": "As-C-Co-Na-O",
"density": 3.282799610283195,
"density_atomic": 0.07863500396705872,
"volume": 661.2831102772438,
"volume_molar": 7.658346100577241,
"formula_full": "Na12 Co4 As4 C4 O28",
"formula_reduced": "Na3CoAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -339.07804379000004,
"energy_per_atom": -6.520731611346155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.29004379,
"band_gap": 2.6166,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.833000Z",
"spacegroup": 11
},
{
"id": "mp-638424",
"created_at": "2022-09-04T14:48:21.752305Z",
"structure_string": "Sb8 S8 O36\n1.0\n6.683271 0.000000 0.000000\n0.000000 6.683271 0.000000\n0.000000 0.000000 17.385676\nSb S O\n8 8 36\ndirect\n0.848255 0.978498 0.343026 Sb\n0.978498 0.848255 0.656974 Sb\n0.151745 0.021502 0.843026 Sb\n0.021502 0.151745 0.156974 Sb\n0.521502 0.348255 0.593026 Sb\n0.651745 0.478498 0.906974 Sb\n0.478498 0.651745 0.093026 Sb\n0.348255 0.521502 0.406974 Sb\n0.354778 0.036608 0.304174 S\n0.036608 0.354778 0.695826 S\n0.463392 0.854778 0.554174 S\n0.145222 0.536608 0.945826 S\n0.536608 0.145222 0.054174 S\n0.963392 0.645222 0.195826 S\n0.854778 0.463392 0.445826 S\n0.645222 0.963392 0.804174 S\n0.297996 0.953134 0.596714 O\n0.708136 0.891378 0.725709 O\n0.325635 0.461539 0.902175 O\n0.501722 0.130441 0.795813 O\n0.369559 0.001722 0.045813 O\n0.359584 0.359584 0.500000 O\n0.108622 0.291864 0.774291 O\n0.453134 0.202004 0.346714 O\n0.046866 0.702004 0.903286 O\n0.859584 0.140416 0.250000 O\n0.953134 0.297996 0.403286 O\n0.825635 0.038461 0.847825 O\n0.174365 0.961539 0.347825 O\n0.038461 0.825635 0.152175 O\n0.498278 0.869559 0.295813 O\n0.630441 0.998278 0.545813 O\n0.797996 0.546866 0.153286 O\n0.702004 0.046866 0.096714 O\n0.791864 0.391378 0.524291 O\n0.202004 0.453134 0.653286 O\n0.130441 0.501722 0.204187 O\n0.001722 0.369559 0.954187 O\n0.640416 0.640416 0.000000 O\n0.461539 0.325635 0.097825 O\n0.891378 0.708136 0.274291 O\n0.538461 0.674365 0.597825 O\n0.869559 0.498278 0.704187 O\n0.391378 0.791864 0.475709 O\n0.291864 0.108622 0.225709 O\n0.208136 0.608622 0.024291 O\n0.998278 0.630441 0.454187 O\n0.674365 0.538461 0.402175 O\n0.961539 0.174365 0.652175 O\n0.546866 0.797996 0.846714 O\n0.140416 0.859584 0.750000 O\n0.608622 0.208136 0.975709 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Sb",
"S",
"O"
],
"chemical_system": "O-S-Sb",
"density": 3.8631020921433015,
"density_atomic": 0.06696280205792378,
"volume": 776.5505385365932,
"volume_molar": 8.99326278907917,
"formula_full": "Sb8 S8 O36",
"formula_reduced": "Sb2S2O9",
"formula_anonymous": "A2B2C9",
"energy": -338.02228906000005,
"energy_per_atom": -6.500428635769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.29028906,
"band_gap": 4.0106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1547234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:31.982000Z",
"spacegroup": 92
}
]
}