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_stable&page=12132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12130",
"results": [
{
"id": "mp-18864",
"created_at": "2022-09-04T14:40:34.629704Z",
"structure_string": "Rb4 W2 O8\n1.0\n3.237208 6.556596 0.000000\n-3.237208 6.556596 0.000000\n0.000000 3.543183 7.244467\nRb W O\n4 2 8\ndirect\n0.156162 0.156162 0.252803 Rb\n0.843838 0.843838 0.747197 Rb\n0.511577 0.511577 0.763050 Rb\n0.488423 0.488423 0.236950 Rb\n0.824062 0.824062 0.225695 W\n0.175938 0.175938 0.774305 W\n0.629070 0.084733 0.082712 O\n0.915267 0.370930 0.917288 O\n0.370930 0.915267 0.917288 O\n0.084733 0.629070 0.082712 O\n0.326858 0.326858 0.625696 O\n0.673142 0.673142 0.374304 O\n0.906082 0.906082 0.356452 O\n0.093918 0.093918 0.643548 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"W",
"O"
],
"chemical_system": "O-Rb-W",
"density": 4.52243683935703,
"density_atomic": 0.045524226153823844,
"volume": 307.52856627798076,
"volume_molar": 13.22843081319278,
"formula_full": "Rb4 W2 O8",
"formula_reduced": "Rb2WO4",
"formula_anonymous": "AB2C4",
"energy": -100.90435421,
"energy_per_atom": -7.207453872142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.53235421,
"band_gap": 4.385400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.980000Z",
"spacegroup": 12
},
{
"id": "mp-1199472",
"created_at": "2022-09-04T14:40:34.629847Z",
"structure_string": "H28 Pb12 C16 O26\n1.0\n7.429857 0.000000 0.000000\n-0.015341 11.930397 0.000000\n-2.412449 -5.565395 12.825735\nH Pb C O\n28 12 16 26\ndirect\n0.294064 0.550044 0.345363 H\n0.705936 0.449956 0.654637 H\n0.082763 0.525729 0.342642 H\n0.917237 0.474271 0.657358 H\n0.862027 0.544469 0.461773 H\n0.137973 0.455531 0.538227 H\n0.719744 0.666921 0.471608 H\n0.280256 0.333079 0.528392 H\n0.629345 0.532365 0.476418 H\n0.370655 0.467635 0.523582 H\n0.453814 0.323867 0.355931 H\n0.546186 0.676133 0.644069 H\n0.334138 0.179682 0.320851 H\n0.665862 0.820318 0.679149 H\n0.577843 0.190071 0.333842 H\n0.422157 0.809929 0.666158 H\n0.136590 0.796107 0.542775 H\n0.863410 0.203893 0.457225 H\n0.933891 0.863624 0.510239 H\n0.066109 0.136376 0.489761 H\n0.156335 0.930075 0.520136 H\n0.843665 0.069925 0.479864 H\n0.599101 0.235776 0.636191 H\n0.400899 0.764224 0.363809 H\n0.619999 0.105176 0.666670 H\n0.380001 0.894824 0.333330 H\n0.398196 0.157596 0.643468 H\n0.601804 0.842404 0.356532 H\n0.656992 0.413604 0.079980 Pb\n0.343008 0.586396 0.920020 Pb\n0.924049 0.223339 0.205019 Pb\n0.075951 0.776661 0.794981 Pb\n0.139881 0.407389 0.068406 Pb\n0.860119 0.592611 0.931594 Pb\n0.865283 0.089227 0.921287 Pb\n0.134717 0.910773 0.078713 Pb\n0.058213 0.277420 0.784249 Pb\n0.941787 0.722580 0.215751 Pb\n0.336107 0.089139 0.915284 Pb\n0.663893 0.910861 0.084716 Pb\n0.659468 0.516155 0.322845 C\n0.340532 0.483845 0.677155 C\n0.722409 0.566898 0.440081 C\n0.277591 0.433102 0.559919 C\n0.430338 0.208040 0.195795 C\n0.569662 0.791960 0.804205 C\n0.450947 0.225421 0.308595 C\n0.549053 0.774579 0.691405 C\n0.081082 0.961690 0.668512 C\n0.918918 0.038310 0.331488 C\n0.075117 0.883097 0.553512 C\n0.924883 0.116903 0.446488 C\n0.568663 0.269364 0.791824 C\n0.431337 0.730636 0.208176 C\n0.542945 0.186535 0.677218 C\n0.457055 0.813465 0.322782 C\n0.885619 0.285149 0.073912 O\n0.114381 0.714851 0.926088 O\n0.884052 0.035078 0.076652 O\n0.115948 0.964922 0.923348 O\n0.110860 0.462040 0.919356 O\n0.889140 0.537960 0.080644 O\n0.111317 0.215475 0.918474 O\n0.888683 0.784525 0.081526 O\n0.186372 0.586800 0.375310 O\n0.813628 0.413200 0.624691 O\n0.786323 0.488697 0.266488 O\n0.213677 0.511303 0.733512 O\n0.491129 0.503483 0.284213 O\n0.508871 0.496517 0.715787 O\n0.269677 0.198135 0.142563 O\n0.730323 0.801865 0.857437 O\n0.573962 0.203440 0.155288 O\n0.426038 0.796560 0.844712 O\n0.428964 0.303353 0.834951 O\n0.571036 0.696647 0.165049 O\n0.732795 0.302507 0.843704 O\n0.267205 0.697493 0.156296 O\n0.243022 0.992841 0.725513 O\n0.756978 0.007159 0.274487 O\n0.933141 0.991356 0.701608 O\n0.066859 0.008644 0.298392 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 4.561131403718683,
"density_atomic": 0.07212672934803163,
"volume": 1136.8878187215043,
"volume_molar": 8.349388381305198,
"formula_full": "H28 Pb12 C16 O26",
"formula_reduced": "H14Pb6C8O13",
"formula_anonymous": "A6B8C13D14",
"energy": -499.6127815100001,
"energy_per_atom": -6.092838798902441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.75078151,
"band_gap": 2.9566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1202073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.901000Z",
"spacegroup": 2
},
{
"id": "mp-639154",
"created_at": "2022-09-04T14:40:34.615654Z",
"structure_string": "Co23 B6\n1.0\n0.000000 5.216590 5.216590\n5.216590 0.000000 5.216590\n5.216590 5.216590 0.000000\nCo B\n23 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.619885 0.619885 0.140344 Co\n0.619885 0.140344 0.619885 Co\n0.140344 0.619885 0.619885 Co\n0.619885 0.619885 0.619885 Co\n0.380115 0.380115 0.859656 Co\n0.380115 0.859656 0.380115 Co\n0.859656 0.380115 0.380115 Co\n0.380115 0.380115 0.380115 Co\n0.000000 0.000000 0.337611 Co\n0.662389 0.000000 0.337611 Co\n0.000000 0.662389 0.337611 Co\n0.662389 0.337611 0.000000 Co\n0.000000 0.337611 0.000000 Co\n0.000000 0.337611 0.662389 Co\n0.337611 0.662389 0.000000 Co\n0.337611 0.000000 0.662389 Co\n0.337611 0.000000 0.000000 Co\n0.000000 0.000000 0.662389 Co\n0.000000 0.662389 0.000000 Co\n0.662389 0.000000 0.000000 Co\n0.723834 0.723834 0.276166 B\n0.276166 0.723834 0.276166 B\n0.723834 0.276166 0.276166 B\n0.276166 0.276166 0.723834 B\n0.723834 0.276166 0.723834 B\n0.276166 0.723834 0.723834 B\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Co",
"B"
],
"chemical_system": "B-Co",
"density": 8.307074226266772,
"density_atomic": 0.10214283054452006,
"volume": 283.9161578487884,
"volume_molar": 5.895803677944077,
"formula_full": "Co23 B6",
"formula_reduced": "Co23B6",
"formula_anonymous": "A6B23",
"energy": -207.85712982,
"energy_per_atom": -7.167487235172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.85712982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.6016002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.560000Z",
"spacegroup": 225
},
{
"id": "mp-631455",
"created_at": "2022-09-04T14:40:34.664337Z",
"structure_string": "Hf1 Si2 Br1\n1.0\n0.000000 3.390441 3.390441\n3.390441 0.000000 3.390441\n3.390441 3.390441 0.000000\nHf Si Br\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Si",
"Br"
],
"chemical_system": "Br-Hf-Si",
"density": 6.701328804603499,
"density_atomic": 0.05131701919070601,
"volume": 77.94685005251507,
"volume_molar": 11.73517257037148,
"formula_full": "Hf1 Si2 Br1",
"formula_reduced": "HfSi2Br",
"formula_anonymous": "ABC2",
"energy": -20.60749892,
"energy_per_atom": -5.15187473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.07349892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.737000Z",
"spacegroup": 225
},
{
"id": "mp-510511",
"created_at": "2022-09-04T14:40:34.688323Z",
"structure_string": "Fe4 P4 H16 O24\n1.0\n9.921200 0.000000 0.000000\n0.000000 5.363734 0.000000\n0.000000 5.295564 8.835213\nFe P H O\n4 4 16 24\ndirect\n0.826387 0.901618 0.190740 Fe\n0.326387 0.098382 0.309260 Fe\n0.173613 0.098382 0.809260 Fe\n0.673613 0.901618 0.690740 Fe\n0.149096 0.727133 0.184497 P\n0.649096 0.272867 0.315503 P\n0.850904 0.272867 0.815503 P\n0.350904 0.727133 0.684497 P\n0.449409 0.597704 0.327905 H\n0.949409 0.402296 0.172095 H\n0.550591 0.402296 0.672095 H\n0.050591 0.597704 0.827905 H\n0.331370 0.255933 0.012219 H\n0.831370 0.744067 0.487781 H\n0.668630 0.744067 0.987781 H\n0.168630 0.255933 0.512219 H\n0.544270 0.877145 0.282489 H\n0.044270 0.122855 0.217511 H\n0.455730 0.122855 0.717511 H\n0.955730 0.877145 0.782489 H\n0.347638 0.542252 0.017617 H\n0.847638 0.457748 0.482383 H\n0.652362 0.457748 0.982383 H\n0.152362 0.542252 0.517617 H\n0.706290 0.583314 0.216497 O\n0.206290 0.416686 0.283503 O\n0.293710 0.416686 0.783503 O\n0.793710 0.583314 0.716497 O\n0.993801 0.709097 0.168606 O\n0.493801 0.290903 0.331394 O\n0.006199 0.290903 0.831394 O\n0.506199 0.709097 0.668606 O\n0.674124 0.100217 0.233432 O\n0.174124 0.899783 0.266568 O\n0.325876 0.899783 0.766568 O\n0.825876 0.100217 0.733432 O\n0.779619 0.119361 0.971495 O\n0.279619 0.880639 0.528505 O\n0.220381 0.880639 0.028505 O\n0.720381 0.119361 0.471495 O\n0.366170 0.332535 0.074492 O\n0.866170 0.667465 0.425508 O\n0.633830 0.667465 0.925508 O\n0.133830 0.332535 0.574492 O\n0.953149 0.209703 0.178929 O\n0.453149 0.790297 0.321071 O\n0.046851 0.790297 0.821071 O\n0.546851 0.209703 0.678929 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.6396513978826324,
"density_atomic": 0.10209225034516813,
"volume": 470.16301274303106,
"volume_molar": 5.898724672675431,
"formula_full": "Fe4 P4 H16 O24",
"formula_reduced": "FeP(H2O3)2",
"formula_anonymous": "ABC4D6",
"energy": -315.21414244,
"energy_per_atom": -6.566961300833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.70214244,
"band_gap": 2.4507000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0019993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.231000Z",
"spacegroup": 14
},
{
"id": "mp-1178214",
"created_at": "2022-09-04T14:40:34.693846Z",
"structure_string": "Fe4 Sn4 O12\n1.0\n5.439315 -0.000009 -0.000067\n-0.000009 5.461441 0.000177\n-0.000018 0.000157 7.868700\nFe Sn O\n4 4 12\ndirect\n0.506949 0.464438 0.750075 Fe\n0.006986 0.035529 0.249948 Fe\n0.993034 0.964443 0.749910 Fe\n0.493002 0.535522 0.250050 Fe\n0.000075 0.500018 0.000001 Sn\n0.999909 0.500026 0.500020 Sn\n0.499954 0.000085 0.999994 Sn\n0.500142 0.999917 0.500008 Sn\n0.124195 0.415707 0.250017 O\n0.375791 0.915707 0.250004 O\n0.624251 0.084318 0.750014 O\n0.875732 0.584317 0.750048 O\n0.170591 0.174839 0.566667 O\n0.170542 0.174755 0.933337 O\n0.329513 0.674766 0.566632 O\n0.329337 0.674853 0.933293 O\n0.670581 0.325199 0.433433 O\n0.670599 0.325196 0.066613 O\n0.829419 0.825130 0.066561 O\n0.829399 0.825236 0.433374 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-O-Sn",
"density": 6.323950878236458,
"density_atomic": 0.0855609408474614,
"volume": 233.75152028372537,
"volume_molar": 7.038422790062946,
"formula_full": "Fe4 Sn4 O12",
"formula_reduced": "FeSnO3",
"formula_anonymous": "ABC3",
"energy": -145.76645887,
"energy_per_atom": -7.288322943500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.49845887,
"band_gap": 1.0275,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.299000Z",
"spacegroup": 62
},
{
"id": "mp-1221298",
"created_at": "2022-09-04T14:40:34.730362Z",
"structure_string": "Na2 U1 I6\n1.0\n0.000000 6.259867 8.004669\n5.054443 0.000000 8.004669\n5.054443 6.259867 0.000000\nNa U I\n2 1 6\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 U\n0.050231 0.694070 0.305930 I\n0.305930 0.949769 0.050231 I\n0.698287 0.301713 0.301713 I\n0.949769 0.305930 0.694070 I\n0.694070 0.050231 0.949769 I\n0.301713 0.698287 0.698287 I\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"U",
"I"
],
"chemical_system": "I-Na-U",
"density": 3.4271606407717785,
"density_atomic": 0.01776768009680606,
"volume": 506.5377106613851,
"volume_molar": 33.89379326501127,
"formula_full": "Na2 U1 I6",
"formula_reduced": "Na2UI6",
"formula_anonymous": "AB2C6",
"energy": -34.51025242,
"energy_per_atom": -3.834472491111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.23625242,
"band_gap": 0.1128,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.752000Z",
"spacegroup": 69
},
{
"id": "mp-756399",
"created_at": "2022-09-04T14:40:34.730584Z",
"structure_string": "Li4 Mn3 Nb2 Cr3 O16\n1.0\n2.964036 5.226775 0.000000\n-2.964036 5.226775 0.000000\n0.000000 0.422704 9.760571\nLi Mn Nb Cr O\n4 3 2 3 16\ndirect\n0.660856 0.660856 0.094278 Li\n0.997813 0.997813 0.009405 Li\n0.002471 0.002471 0.509411 Li\n0.332492 0.332492 0.599538 Li\n0.830920 0.830920 0.787099 Mn\n0.169725 0.661609 0.285036 Mn\n0.661609 0.169725 0.285036 Mn\n0.667189 0.667189 0.511025 Nb\n0.320526 0.320526 0.006728 Nb\n0.339387 0.830108 0.784528 Cr\n0.830108 0.339387 0.784528 Cr\n0.170437 0.170437 0.284869 Cr\n0.343065 0.845586 0.411535 O\n0.520009 0.520009 0.661185 O\n0.669275 0.669275 0.886658 O\n0.996736 0.996736 0.695287 O\n0.002635 0.002635 0.196214 O\n0.845586 0.343065 0.411535 O\n0.514744 0.964669 0.655708 O\n0.964669 0.514744 0.655708 O\n0.164367 0.164367 0.899316 O\n0.840487 0.840487 0.406350 O\n0.031275 0.469482 0.150319 O\n0.469482 0.031275 0.150319 O\n0.333106 0.333106 0.385432 O\n0.174132 0.664905 0.911837 O\n0.477664 0.477664 0.161346 O\n0.664905 0.174132 0.911837 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-Nb-O",
"density": 4.339671165118983,
"density_atomic": 0.09258391288315578,
"volume": 302.4283498941874,
"volume_molar": 6.5045217602761705,
"formula_full": "Li4 Mn3 Nb2 Cr3 O16",
"formula_reduced": "Li4Mn3Nb2Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -232.56035387,
"energy_per_atom": -8.305726923928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.56735387,
"band_gap": 0.6616,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0015599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.753000Z",
"spacegroup": 8
},
{
"id": "mp-1026771",
"created_at": "2022-09-04T14:40:34.735122Z",
"structure_string": "Li1 Hf1 Mg14\n1.0\n6.384784 -0.008886 0.000000\n-3.200088 5.542714 0.000000\n0.000000 0.000000 10.184889\nLi Hf Mg\n1 1 14\ndirect\n0.171695 0.335847 0.125000 Li\n0.167720 0.833860 0.125000 Hf\n0.166469 0.333234 0.625000 Mg\n0.166572 0.833286 0.625000 Mg\n0.662363 0.336274 0.125000 Mg\n0.666952 0.333391 0.625000 Mg\n0.662363 0.826088 0.125000 Mg\n0.666952 0.833560 0.625000 Mg\n0.330674 0.163445 0.372344 Mg\n0.330674 0.163445 0.877656 Mg\n0.330674 0.667230 0.372344 Mg\n0.330674 0.667230 0.877656 Mg\n0.835014 0.167507 0.371878 Mg\n0.835014 0.167507 0.878122 Mg\n0.838095 0.669048 0.373714 Mg\n0.838095 0.669048 0.876286 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Hf",
"Mg"
],
"chemical_system": "Hf-Li-Mg",
"density": 2.423885093822973,
"density_atomic": 0.04442670560219486,
"volume": 360.1437419930938,
"volume_molar": 13.555226925722085,
"formula_full": "Li1 Hf1 Mg14",
"formula_reduced": "LiHfMg14",
"formula_anonymous": "ABC14",
"energy": -33.40558246,
"energy_per_atom": -2.08784890375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.40558246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.795000Z",
"spacegroup": 38
},
{
"id": "mp-1120799",
"created_at": "2022-09-04T14:40:34.749596Z",
"structure_string": "Ga4 Fe4 As8\n1.0\n6.346448 0.000000 0.000000\n0.000000 6.811944 0.000000\n0.000000 0.000000 7.868291\nGa Fe As\n4 4 8\ndirect\n0.007401 0.582856 0.374135 Ga\n0.507401 0.417144 0.625865 Ga\n0.507401 0.917144 0.874135 Ga\n0.007401 0.082856 0.125865 Ga\n0.001209 0.583800 0.877141 Fe\n0.501209 0.916200 0.377141 Fe\n0.001209 0.083800 0.622859 Fe\n0.501209 0.416200 0.122859 Fe\n0.406867 0.095188 0.145572 As\n0.406867 0.595188 0.354428 As\n0.906867 0.904812 0.854428 As\n0.906867 0.404812 0.645572 As\n0.857723 0.428850 0.106112 As\n0.357723 0.571150 0.893888 As\n0.357723 0.071150 0.606112 As\n0.857723 0.928850 0.393888 As\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"As"
],
"chemical_system": "As-Fe-Ga",
"density": 5.377847439212258,
"density_atomic": 0.04703680064708148,
"volume": 340.1591898234847,
"volume_molar": 12.803040762028653,
"formula_full": "Ga4 Fe4 As8",
"formula_reduced": "GaFeAs2",
"formula_anonymous": "ABC2",
"energy": -81.93377809,
"energy_per_atom": -5.120861130625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.93377809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8877515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.020000Z",
"spacegroup": 33
},
{
"id": "mp-6305",
"created_at": "2022-09-04T14:40:34.633870Z",
"structure_string": "K6 Ti2 O8 F6\n1.0\n4.199578 -4.766188 0.000000\n4.199578 4.766188 0.000000\n0.000000 0.000000 8.976738\nK Ti O F\n6 2 8 6\ndirect\n0.702469 0.702469 0.750000 K\n0.297531 0.297531 0.250000 K\n0.201963 0.798037 0.500000 K\n0.798037 0.201963 0.000000 K\n0.201963 0.798037 0.000000 K\n0.798037 0.201963 0.500000 K\n0.740661 0.740661 0.250000 Ti\n0.259339 0.259339 0.750000 Ti\n0.469899 0.051867 0.750000 O\n0.530101 0.948133 0.250000 O\n0.948133 0.530101 0.250000 O\n0.051867 0.469899 0.750000 O\n0.564731 0.277690 0.750000 O\n0.435269 0.722310 0.250000 O\n0.722310 0.435269 0.250000 O\n0.277690 0.564731 0.750000 O\n0.019739 0.019739 0.750000 F\n0.980261 0.980261 0.250000 F\n0.237863 0.237863 0.531937 F\n0.762137 0.762137 0.031937 F\n0.237863 0.237863 0.968063 F\n0.762137 0.762137 0.468063 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Ti",
"O",
"F"
],
"chemical_system": "F-K-O-Ti",
"density": 2.644567307577887,
"density_atomic": 0.061220562344136635,
"volume": 359.3563854629806,
"volume_molar": 9.836794255740395,
"formula_full": "K6 Ti2 O8 F6",
"formula_reduced": "K3TiO4F3",
"formula_anonymous": "AB3C3D4",
"energy": -127.20376505000002,
"energy_per_atom": -5.781989320454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.14376505,
"band_gap": 2.5471,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.037000Z",
"spacegroup": 63
},
{
"id": "mp-624196",
"created_at": "2022-09-04T14:40:34.639493Z",
"structure_string": "Ba4 Mo24 O40\n1.0\n9.141282 0.000000 0.000000\n0.148126 9.613289 0.000000\n0.053670 0.022803 10.512122\nBa Mo O\n4 24 40\ndirect\n0.253596 0.016007 0.900940 Ba\n0.751799 0.987751 0.099909 Ba\n0.753003 0.514000 0.599513 Ba\n0.240390 0.486050 0.402063 Ba\n0.590919 0.876206 0.720903 Mo\n0.092854 0.117552 0.282951 Mo\n0.412450 0.373988 0.788017 Mo\n0.908991 0.626906 0.218485 Mo\n0.409523 0.122690 0.281394 Mo\n0.909748 0.873937 0.711399 Mo\n0.589816 0.624804 0.212630 Mo\n0.089418 0.376633 0.780783 Mo\n0.248455 0.871513 0.216038 Mo\n0.754084 0.129036 0.786900 Mo\n0.746699 0.370209 0.286819 Mo\n0.254420 0.630492 0.713871 Mo\n0.597004 0.136485 0.545286 Mo\n0.095475 0.873307 0.450498 Mo\n0.409486 0.633415 0.954039 Mo\n0.903308 0.362726 0.045362 Mo\n0.404395 0.863826 0.455764 Mo\n0.908234 0.136052 0.544660 Mo\n0.590549 0.363855 0.045798 Mo\n0.102077 0.632843 0.951798 Mo\n0.247888 0.119227 0.541429 Mo\n0.752809 0.880491 0.460040 Mo\n0.748832 0.620295 0.961555 Mo\n0.252323 0.380698 0.040265 Mo\n0.584779 0.010668 0.859709 O\n0.096635 0.993057 0.131136 O\n0.395842 0.510081 0.632421 O\n0.916819 0.489043 0.355414 O\n0.411247 0.987970 0.141411 O\n0.898620 0.010565 0.865064 O\n0.602192 0.489518 0.366612 O\n0.084473 0.510803 0.641314 O\n0.246870 0.745298 0.540957 O\n0.751815 0.266803 0.460691 O\n0.748457 0.234138 0.959748 O\n0.245311 0.754060 0.041687 O\n0.573855 0.000810 0.382184 O\n0.076359 0.997408 0.623542 O\n0.422547 0.502455 0.125253 O\n0.930035 0.501445 0.882785 O\n0.589050 0.236171 0.208957 O\n0.430588 0.996730 0.619346 O\n0.579586 0.497913 0.875604 O\n0.071562 0.504446 0.115150 O\n0.241516 0.242072 0.712381 O\n0.756864 0.758195 0.291072 O\n0.742891 0.742725 0.791918 O\n0.250860 0.253886 0.212930 O\n0.402941 0.765531 0.794085 O\n0.906581 0.239916 0.206869 O\n0.592416 0.259765 0.707361 O\n0.095032 0.740529 0.291573 O\n0.081556 0.265804 0.954862 O\n0.585649 0.743006 0.042099 O\n0.919950 0.761412 0.537938 O\n0.415905 0.232283 0.453044 O\n0.919899 0.734224 0.045491 O\n0.412950 0.255002 0.958447 O\n0.085414 0.238688 0.450097 O\n0.587372 0.763957 0.548732 O\n0.906995 0.263733 0.706734 O\n0.414277 0.740529 0.297256 O\n0.082231 0.754504 0.797257 O\n0.923509 0.003867 0.371757 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O",
"density": 6.276744241915795,
"density_atomic": 0.07361044021334107,
"volume": 923.7820043314421,
"volume_molar": 8.181095972998342,
"formula_full": "Ba4 Mo24 O40",
"formula_reduced": "Ba(Mo3O5)2",
"formula_anonymous": "AB6C10",
"energy": -584.46795079,
"energy_per_atom": -8.595116923382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.13995079000006,
"band_gap": 0.0858999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9846646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.042000Z",
"spacegroup": 1
}
]
}