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=-formula_reduced&page=86",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=84",
"results": [
{
"id": "mp-1207423",
"created_at": "2022-09-04T14:47:19.879903Z",
"structure_string": "Zr18 W8 S2\n1.0\n4.387795 -7.599885 0.000000\n4.387795 7.599885 0.000000\n0.000000 0.000000 8.686157\nZr W S\n18 8 2\ndirect\n0.539078 0.078157 0.250000 Zr\n0.460922 0.921843 0.750000 Zr\n0.921843 0.460922 0.250000 Zr\n0.078157 0.539078 0.750000 Zr\n0.539078 0.460922 0.250000 Zr\n0.460922 0.539078 0.750000 Zr\n0.196866 0.393733 0.049725 Zr\n0.803134 0.606267 0.950275 Zr\n0.606267 0.803134 0.049725 Zr\n0.803134 0.606267 0.549725 Zr\n0.393733 0.196866 0.950275 Zr\n0.196866 0.393733 0.450275 Zr\n0.196866 0.803134 0.049725 Zr\n0.393733 0.196866 0.549725 Zr\n0.803134 0.196866 0.950275 Zr\n0.606267 0.803134 0.450275 Zr\n0.803134 0.196866 0.549725 Zr\n0.196866 0.803134 0.450275 Zr\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.891322 0.782644 0.250000 W\n0.108678 0.217356 0.750000 W\n0.217356 0.108678 0.250000 W\n0.782644 0.891322 0.750000 W\n0.891322 0.108678 0.250000 W\n0.108678 0.891322 0.750000 W\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"W",
"S"
],
"chemical_system": "S-W-Zr",
"density": 9.10624144976373,
"density_atomic": 0.04833336268301107,
"volume": 579.3099930504495,
"volume_molar": 12.459594006515818,
"formula_full": "Zr18 W8 S2",
"formula_reduced": "Zr9W4S",
"formula_anonymous": "AB4C9",
"energy": -274.24525003,
"energy_per_atom": -9.794473215357144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.23925003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.991000Z",
"spacegroup": 194
},
{
"id": "mp-1207430",
"created_at": "2022-09-04T14:46:22.870188Z",
"structure_string": "Zr18 W8 O6\n1.0\n4.388077 -7.600372 0.000000\n4.388077 7.600372 0.000000\n0.000000 0.000000 8.601277\nZr W O\n18 8 6\ndirect\n0.453290 0.906579 0.250000 Zr\n0.546710 0.093421 0.750000 Zr\n0.093421 0.546710 0.250000 Zr\n0.906579 0.453290 0.750000 Zr\n0.453290 0.546710 0.250000 Zr\n0.546710 0.453290 0.750000 Zr\n0.205712 0.411425 0.563439 Zr\n0.794288 0.588575 0.436561 Zr\n0.588575 0.794288 0.563439 Zr\n0.794288 0.588575 0.063439 Zr\n0.411425 0.205712 0.436561 Zr\n0.205712 0.411425 0.936561 Zr\n0.205712 0.794288 0.563439 Zr\n0.411425 0.205712 0.063439 Zr\n0.794288 0.205712 0.436561 Zr\n0.588575 0.794288 0.936561 Zr\n0.794288 0.205712 0.063439 Zr\n0.205712 0.794288 0.936561 Zr\n0.109308 0.218616 0.250000 W\n0.890692 0.781384 0.750000 W\n0.781384 0.890692 0.250000 W\n0.218616 0.109308 0.750000 W\n0.109308 0.890692 0.250000 W\n0.890692 0.109308 0.750000 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Zr",
"W",
"O"
],
"chemical_system": "O-W-Zr",
"density": 9.287156065397717,
"density_atomic": 0.05577607628468774,
"volume": 573.7226806107369,
"volume_molar": 10.79699606200744,
"formula_full": "Zr18 W8 O6",
"formula_reduced": "Zr9W4O3",
"formula_anonymous": "A3B4C9",
"energy": -307.19407801,
"energy_per_atom": -9.5998149378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.56807801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.981000Z",
"spacegroup": 194
},
{
"id": "mp-759463",
"created_at": "2022-09-04T14:45:13.981102Z",
"structure_string": "Zr9 V1 O20\n1.0\n6.474930 0.000000 0.000000\n2.346372 6.975114 0.000000\n2.031434 1.230909 7.755367\nZr V O\n9 1 20\ndirect\n0.303156 0.950682 0.405772 Zr\n0.309112 0.449455 0.396895 Zr\n0.097823 0.653393 0.804283 Zr\n0.896520 0.845183 0.202155 Zr\n0.492068 0.756679 0.999738 Zr\n0.904410 0.350314 0.194104 Zr\n0.711154 0.538761 0.604089 Zr\n0.491495 0.256132 0.996228 Zr\n0.698601 0.051718 0.594633 Zr\n0.094028 0.143908 0.804617 V\n0.082894 0.988120 0.651325 O\n0.290144 0.769266 0.242001 O\n0.585033 0.976573 0.131535 O\n0.215610 0.227344 0.261309 O\n0.527849 0.421414 0.158292 O\n0.299371 0.636035 0.562480 O\n0.809090 0.633935 0.066910 O\n0.026260 0.400347 0.673388 O\n0.125362 0.814783 0.971096 O\n0.620886 0.818694 0.457295 O\n0.399113 0.165363 0.518793 O\n0.785155 0.774005 0.737369 O\n0.486149 0.574954 0.836700 O\n0.903544 0.166427 0.022697 O\n0.680558 0.379127 0.434528 O\n0.174145 0.385460 0.953686 O\n0.987700 0.569022 0.346315 O\n0.696301 0.234706 0.755883 O\n0.918227 0.028813 0.359164 O\n0.388242 0.039389 0.856723 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"V",
"O"
],
"chemical_system": "O-V-Zr",
"density": 5.650888703700409,
"density_atomic": 0.08565101475999866,
"volume": 350.2585472462004,
"volume_molar": 7.031020913032432,
"formula_full": "Zr9 V1 O20",
"formula_reduced": "Zr9VO20",
"formula_anonymous": "AB9C20",
"energy": -293.58804714,
"energy_per_atom": -9.786268238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.14804714,
"band_gap": 1.714,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9985957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.109000Z",
"spacegroup": 1
},
{
"id": "mp-1217608",
"created_at": "2022-09-04T14:44:29.291109Z",
"structure_string": "Zr36 V36 O8\n1.0\n4.401732 7.614793 0.000000\n-4.401732 7.614793 0.000000\n0.000000 0.012186 21.707447\nZr V O\n36 36 8\ndirect\n0.540488 0.540488 0.644965 Zr\n0.208518 0.208518 0.980035 Zr\n0.875189 0.875189 0.313153 Zr\n0.128318 0.128318 0.437962 Zr\n0.793793 0.793793 0.770464 Zr\n0.461339 0.461339 0.105609 Zr\n0.917252 0.540692 0.644955 Zr\n0.585071 0.205371 0.977444 Zr\n0.251381 0.874242 0.312780 Zr\n0.744697 0.128286 0.438161 Zr\n0.411946 0.792543 0.770596 Zr\n0.078003 0.458768 0.104287 Zr\n0.128286 0.744697 0.438161 Zr\n0.792543 0.411946 0.770596 Zr\n0.458768 0.078003 0.104287 Zr\n0.540692 0.917252 0.644955 Zr\n0.205371 0.585071 0.977444 Zr\n0.874242 0.251381 0.312780 Zr\n0.459512 0.459512 0.355035 Zr\n0.124811 0.124811 0.686847 Zr\n0.791482 0.791482 0.019965 Zr\n0.871683 0.871683 0.562038 Zr\n0.538661 0.538661 0.894391 Zr\n0.206207 0.206207 0.229536 Zr\n0.082748 0.459308 0.355045 Zr\n0.748619 0.125758 0.687220 Zr\n0.414929 0.794629 0.022556 Zr\n0.255303 0.871714 0.561839 Zr\n0.921997 0.541232 0.895713 Zr\n0.588054 0.207457 0.229404 Zr\n0.871714 0.255303 0.561839 Zr\n0.541232 0.921997 0.895713 Zr\n0.207457 0.588054 0.229404 Zr\n0.459308 0.082748 0.355045 Zr\n0.125758 0.748619 0.687220 Zr\n0.794629 0.414929 0.022556 Zr\n0.332821 0.332821 0.458626 V\n0.001520 0.001520 0.792029 V\n0.666780 0.666780 0.124181 V\n0.221252 0.221252 0.569397 V\n0.889784 0.889784 0.902577 V\n0.554871 0.554871 0.235350 V\n0.557316 0.221502 0.569044 V\n0.226651 0.885859 0.903009 V\n0.890435 0.554255 0.236399 V\n0.221502 0.557316 0.569044 V\n0.885859 0.226651 0.903009 V\n0.554255 0.890435 0.236399 V\n0.667179 0.667179 0.541374 V\n0.333220 0.333220 0.875819 V\n0.998480 0.998480 0.207971 V\n0.778748 0.778748 0.430603 V\n0.445129 0.445129 0.764650 V\n0.110216 0.110216 0.097423 V\n0.442684 0.778498 0.430956 V\n0.109565 0.445745 0.763601 V\n0.773349 0.114141 0.096991 V\n0.778498 0.442684 0.430956 V\n0.445745 0.109565 0.763601 V\n0.114141 0.773349 0.096991 V\n0.665270 0.665270 0.333465 V\n0.334730 0.334730 0.666535 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.167037 0.167037 0.833582 V\n0.832963 0.832963 0.166418 V\n0.000000 0.500000 0.500000 V\n0.667475 0.165714 0.832598 V\n0.332525 0.834286 0.167402 V\n0.500000 0.000000 0.500000 V\n0.165714 0.667475 0.832598 V\n0.834286 0.332525 0.167402 V\n0.166486 0.166486 0.333566 O\n0.833514 0.833514 0.666434 O\n0.000000 0.500000 0.000000 O\n0.666434 0.166611 0.333533 O\n0.333566 0.833389 0.666467 O\n0.833389 0.333566 0.666467 O\n0.500000 0.000000 0.000000 O\n0.166611 0.666434 0.333533 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Zr",
"V",
"O"
],
"chemical_system": "O-V-Zr",
"density": 5.986225400276444,
"density_atomic": 0.054975544949978056,
"volume": 1455.1924873649102,
"volume_molar": 10.954217489757514,
"formula_full": "Zr36 V36 O8",
"formula_reduced": "Zr9V9O2",
"formula_anonymous": "A2B9C9",
"energy": -659.5136705100001,
"energy_per_atom": -8.243920881375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.81767051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4214816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.455000Z",
"spacegroup": 12
},
{
"id": "mp-9483",
"created_at": "2022-09-04T14:39:45.869865Z",
"structure_string": "Zr18 V8 S2\n1.0\n4.328160 -7.496593 0.000000\n4.328160 7.496593 0.000000\n0.000000 0.000000 8.538396\nZr V S\n18 8 2\ndirect\n0.195530 0.391059 0.948768 Zr\n0.195530 0.804470 0.948768 Zr\n0.458006 0.916013 0.250000 Zr\n0.541994 0.458006 0.750000 Zr\n0.916013 0.458006 0.750000 Zr\n0.083987 0.541994 0.250000 Zr\n0.458006 0.541994 0.250000 Zr\n0.541994 0.083987 0.750000 Zr\n0.608941 0.804470 0.948768 Zr\n0.391059 0.195530 0.448768 Zr\n0.804470 0.608941 0.051232 Zr\n0.804470 0.195530 0.448768 Zr\n0.804470 0.608941 0.448768 Zr\n0.195530 0.804470 0.551232 Zr\n0.608941 0.804470 0.551232 Zr\n0.391059 0.195530 0.051232 Zr\n0.804470 0.195530 0.051232 Zr\n0.195530 0.391059 0.551232 Zr\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.896126 0.792253 0.750000 V\n0.103874 0.896126 0.250000 V\n0.792253 0.896126 0.250000 V\n0.207747 0.103874 0.750000 V\n0.896126 0.103874 0.750000 V\n0.103874 0.207747 0.250000 V\n0.666667 0.333333 0.250000 S\n0.333333 0.666667 0.750000 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"V",
"S"
],
"chemical_system": "S-V-Zr",
"density": 6.334577929791492,
"density_atomic": 0.05053409618062738,
"volume": 554.0813453933704,
"volume_molar": 11.916985194460906,
"formula_full": "Zr18 V8 S2",
"formula_reduced": "Zr9V4S",
"formula_anonymous": "AB4C9",
"energy": -241.50885706000005,
"energy_per_atom": -8.62531632357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.50285706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.233000Z",
"spacegroup": 194
},
{
"id": "mp-1215425",
"created_at": "2022-09-04T14:39:34.726300Z",
"structure_string": "Zr9 Ti3 P4\n1.0\n3.549636 0.000000 0.000000\n0.000000 3.992554 0.000000\n0.000000 0.000000 22.873321\nZr Ti P\n9 3 4\ndirect\n0.000000 0.000000 0.011627 Zr\n0.500000 0.000000 0.823308 Zr\n0.000000 0.000000 0.641116 Zr\n0.500000 0.000000 0.462223 Zr\n0.000000 0.000000 0.337047 Zr\n0.500000 0.000000 0.192788 Zr\n0.500000 0.500000 0.339866 Zr\n0.000000 0.500000 0.225430 Zr\n0.500000 0.500000 0.096367 Zr\n0.000000 0.500000 0.905559 Ti\n0.500000 0.500000 0.720521 Ti\n0.000000 0.500000 0.537453 Ti\n0.500000 0.500000 0.981232 P\n0.000000 0.500000 0.796504 P\n0.500000 0.500000 0.612487 P\n0.000000 0.500000 0.427572 P\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"P"
],
"chemical_system": "P-Ti-Zr",
"density": 5.575945161483718,
"density_atomic": 0.04935783919826689,
"volume": 324.16329928320306,
"volume_molar": 12.200981359434099,
"formula_full": "Zr9 Ti3 P4",
"formula_reduced": "Zr9Ti3P4",
"formula_anonymous": "A3B4C9",
"energy": -128.74612715,
"energy_per_atom": -8.046632946875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.74612715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3951605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.459000Z",
"spacegroup": 25
},
{
"id": "mp-674976",
"created_at": "2022-09-04T14:40:04.904815Z",
"structure_string": "Zr9 Sc1 O20\n1.0\n6.386043 0.000000 0.000000\n2.250758 7.007289 0.000000\n2.052642 1.245403 7.763170\nZr Sc O\n9 1 20\ndirect\n0.999427 0.001722 0.998653 Zr\n0.399854 0.598888 0.201741 Zr\n0.000097 0.498519 0.994926 Zr\n0.800290 0.200181 0.402501 Zr\n0.398041 0.100669 0.205610 Zr\n0.200675 0.800239 0.599330 Zr\n0.806152 0.696045 0.400259 Zr\n0.601029 0.399243 0.797705 Zr\n0.594235 0.904315 0.799306 Zr\n0.200552 0.299998 0.599647 Sc\n0.375336 0.917413 0.043606 O\n0.775723 0.517723 0.239497 O\n0.322784 0.382397 0.059750 O\n0.023611 0.183081 0.158658 O\n0.172382 0.115212 0.443658 O\n0.426461 0.783077 0.358542 O\n0.726233 0.981633 0.258061 O\n0.576259 0.717311 0.640603 O\n0.076242 0.717180 0.140844 O\n0.822209 0.388451 0.555429 O\n0.129526 0.584182 0.457283 O\n0.478145 0.314384 0.338087 O\n0.973423 0.314631 0.841306 O\n0.228585 0.978284 0.761217 O\n0.527430 0.185432 0.657391 O\n0.874416 0.915774 0.541876 O\n0.622812 0.582883 0.958066 O\n0.921542 0.784731 0.858730 O\n0.272829 0.519442 0.745849 O\n0.673691 0.116964 0.941865 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"Sc",
"O"
],
"chemical_system": "O-Sc-Zr",
"density": 5.668891465250135,
"density_atomic": 0.086357545537416,
"volume": 347.3929210621433,
"volume_molar": 6.973496898879318,
"formula_full": "Zr9 Sc1 O20",
"formula_reduced": "Zr9ScO20",
"formula_anonymous": "AB9C20",
"energy": -293.07599113000003,
"energy_per_atom": -9.769199704333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.33599113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9262859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.253000Z",
"spacegroup": 1
},
{
"id": "mp-27191",
"created_at": "2022-09-04T14:43:06.936721Z",
"structure_string": "Zr36 S8\n1.0\n-4.896082 4.896082 9.695738\n4.896082 -4.896082 9.695738\n4.896082 4.896082 -9.695738\nZr S\n36 8\ndirect\n0.574672 0.426272 0.148400 Zr\n0.176272 0.527873 0.351600 Zr\n0.176272 0.824672 0.648400 Zr\n0.175328 0.823728 0.351600 Zr\n0.472127 0.823728 0.648400 Zr\n0.573728 0.722127 0.148400 Zr\n0.573728 0.425328 0.851600 Zr\n0.277873 0.426272 0.851600 Zr\n0.521448 0.693566 0.827882 Zr\n0.443566 0.115685 0.672118 Zr\n0.443566 0.771448 0.327882 Zr\n0.228552 0.556434 0.672118 Zr\n0.884315 0.556434 0.327882 Zr\n0.306434 0.134315 0.827882 Zr\n0.306434 0.478552 0.172118 Zr\n0.865685 0.693566 0.172118 Zr\n0.987928 0.267650 0.720278 Zr\n0.017650 0.797372 0.779722 Zr\n0.017650 0.237928 0.220278 Zr\n0.762072 0.982350 0.779722 Zr\n0.202628 0.982350 0.220278 Zr\n0.732350 0.452628 0.720278 Zr\n0.732350 0.012072 0.279722 Zr\n0.547372 0.267650 0.279722 Zr\n0.134994 0.134994 0.000000 Zr\n0.884994 0.384994 0.500000 Zr\n0.615006 0.115006 0.500000 Zr\n0.865006 0.865006 0.000000 Zr\n0.375000 0.304128 0.429128 Zr\n0.054128 0.125000 0.429128 Zr\n0.695872 0.625000 0.570872 Zr\n0.875000 0.945872 0.570872 Zr\n0.375000 0.945872 0.070872 Zr\n0.695872 0.125000 0.070872 Zr\n0.054128 0.625000 0.929128 Zr\n0.875000 0.304128 0.929128 Zr\n0.022117 0.522117 0.044235 S\n0.272117 0.727883 0.000000 S\n0.727883 0.272117 0.000000 S\n0.477883 0.977883 0.955765 S\n0.727883 0.727883 0.455765 S\n0.477883 0.522117 0.500000 S\n0.022117 0.977883 0.500000 S\n0.272117 0.272117 0.544235 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 6.32391132544513,
"density_atomic": 0.047327596335095604,
"volume": 929.6901471282192,
"volume_molar": 12.724374839071013,
"formula_full": "Zr36 S8",
"formula_reduced": "Zr9S2",
"formula_anonymous": "A2B9",
"energy": -371.65725307,
"energy_per_atom": -8.44675575159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.63325307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2874461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.700000Z",
"spacegroup": 141
},
{
"id": "mp-1194469",
"created_at": "2022-09-04T14:44:14.476415Z",
"structure_string": "Zr18 Re8 P2\n1.0\n4.298796 -7.445733 0.000000\n4.298796 7.445733 0.000000\n0.000000 0.000000 8.801637\nZr Re P\n18 8 2\ndirect\n0.197912 0.802088 0.451788 Zr\n0.197912 0.395824 0.451788 Zr\n0.604176 0.802088 0.451788 Zr\n0.802088 0.197912 0.548212 Zr\n0.802088 0.604176 0.548212 Zr\n0.395824 0.197912 0.548212 Zr\n0.802088 0.197912 0.951788 Zr\n0.802088 0.604176 0.951788 Zr\n0.395824 0.197912 0.951788 Zr\n0.197912 0.802088 0.048212 Zr\n0.197912 0.395824 0.048212 Zr\n0.604176 0.802088 0.048212 Zr\n0.536307 0.463693 0.250000 Zr\n0.536307 0.072614 0.250000 Zr\n0.927386 0.463693 0.250000 Zr\n0.463693 0.536307 0.750000 Zr\n0.463693 0.927386 0.750000 Zr\n0.072614 0.536307 0.750000 Zr\n0.893172 0.106828 0.250000 Re\n0.893172 0.786344 0.250000 Re\n0.213656 0.106828 0.250000 Re\n0.106828 0.893172 0.750000 Re\n0.106828 0.213656 0.750000 Re\n0.786344 0.893172 0.750000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Re",
"P"
],
"chemical_system": "P-Re-Zr",
"density": 9.412103717637649,
"density_atomic": 0.04969472454859213,
"volume": 563.4400885474522,
"volume_molar": 12.118269725212935,
"formula_full": "Zr18 Re8 P2",
"formula_reduced": "Zr9Re4P",
"formula_anonymous": "AB4C9",
"energy": -275.66771474,
"energy_per_atom": -9.845275526428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.66771474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.844635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.511000Z",
"spacegroup": 194
},
{
"id": "mp-1207437",
"created_at": "2022-09-04T14:40:13.199766Z",
"structure_string": "Zr18 Re8 O6\n1.0\n4.278686 -7.410902 0.000000\n4.278686 7.410902 0.000000\n0.000000 0.000000 8.677756\nZr Re O\n18 8 6\ndirect\n0.452972 0.905944 0.250000 Zr\n0.547028 0.094056 0.750000 Zr\n0.094056 0.547028 0.250000 Zr\n0.905944 0.452972 0.750000 Zr\n0.452972 0.547028 0.250000 Zr\n0.547028 0.452972 0.750000 Zr\n0.202019 0.404037 0.561599 Zr\n0.797981 0.595963 0.438401 Zr\n0.595963 0.797981 0.561599 Zr\n0.797981 0.595963 0.061599 Zr\n0.404037 0.202019 0.438401 Zr\n0.202019 0.404037 0.938401 Zr\n0.202019 0.797981 0.561599 Zr\n0.404037 0.202019 0.061599 Zr\n0.797981 0.202019 0.438401 Zr\n0.595963 0.797981 0.938401 Zr\n0.797981 0.202019 0.061599 Zr\n0.202019 0.797981 0.938401 Zr\n0.107702 0.215403 0.250000 Re\n0.892298 0.784597 0.750000 Re\n0.784597 0.892298 0.250000 Re\n0.215403 0.107702 0.750000 Re\n0.107702 0.892298 0.250000 Re\n0.892298 0.107702 0.750000 Re\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Zr",
"Re",
"O"
],
"chemical_system": "O-Re-Zr",
"density": 9.73915424568105,
"density_atomic": 0.05814750192663078,
"volume": 550.3245872948572,
"volume_molar": 10.356662901182931,
"formula_full": "Zr18 Re8 O6",
"formula_reduced": "Zr9Re4O3",
"formula_anonymous": "A3B4C9",
"energy": -324.69080359000003,
"energy_per_atom": -10.146587612187501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.56880359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.767000Z",
"spacegroup": 194
},
{
"id": "mp-1193442",
"created_at": "2022-09-04T14:42:11.073646Z",
"structure_string": "Zr18 Re8 B2\n1.0\n4.245034 -7.352614 0.000000\n4.245034 7.352614 0.000000\n0.000000 0.000000 8.718703\nZr Re B\n18 8 2\ndirect\n0.201619 0.798381 0.446343 Zr\n0.201619 0.403238 0.446343 Zr\n0.596762 0.798381 0.446343 Zr\n0.798381 0.201619 0.553657 Zr\n0.798381 0.596762 0.553657 Zr\n0.403238 0.201619 0.553657 Zr\n0.798381 0.201619 0.946343 Zr\n0.798381 0.596762 0.946343 Zr\n0.403238 0.201619 0.946343 Zr\n0.201619 0.798381 0.053657 Zr\n0.201619 0.403238 0.053657 Zr\n0.596762 0.798381 0.053657 Zr\n0.538924 0.461076 0.250000 Zr\n0.538924 0.077849 0.250000 Zr\n0.922151 0.461076 0.250000 Zr\n0.461076 0.538924 0.750000 Zr\n0.461076 0.922151 0.750000 Zr\n0.077849 0.538924 0.750000 Zr\n0.892388 0.107612 0.250000 Re\n0.892388 0.784775 0.250000 Re\n0.215225 0.107612 0.250000 Re\n0.107612 0.892388 0.750000 Re\n0.107612 0.215225 0.750000 Re\n0.784775 0.892388 0.750000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Re",
"B"
],
"chemical_system": "B-Re-Zr",
"density": 9.620794677214045,
"density_atomic": 0.05144618937241776,
"volume": 544.2579973670869,
"volume_molar": 11.705708106786808,
"formula_full": "Zr18 Re8 B2",
"formula_reduced": "Zr9Re4B",
"formula_anonymous": "AB4C9",
"energy": -274.31515546,
"energy_per_atom": -9.796969837857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.31515546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0302454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.498000Z",
"spacegroup": 194
},
{
"id": "mp-30859",
"created_at": "2022-09-04T14:47:12.941557Z",
"structure_string": "Zr9 Pt11\n1.0\n-5.247387 5.247387 3.430030\n5.247387 -5.247387 3.430030\n5.247387 5.247387 -3.430030\nZr Pt\n9 11\ndirect\n0.417914 0.246792 0.664706 Zr\n0.753208 0.417913 0.171121 Zr\n0.246792 0.582086 0.828879 Zr\n0.582086 0.753208 0.335294 Zr\n0.095416 0.307321 0.402738 Zr\n0.692679 0.095416 0.788095 Zr\n0.307321 0.904584 0.211905 Zr\n0.904584 0.692679 0.597262 Zr\n0.000000 0.000000 0.000000 Zr\n0.904857 0.563030 0.887035 Pt\n0.563030 0.675995 0.658173 Pt\n0.675995 0.017822 0.112965 Pt\n0.017822 0.904857 0.341827 Pt\n0.436970 0.324005 0.341827 Pt\n0.095143 0.436970 0.112965 Pt\n0.324005 0.982178 0.887035 Pt\n0.982178 0.095143 0.658173 Pt\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"Pt"
],
"chemical_system": "Pt-Zr",
"density": 13.041086071972117,
"density_atomic": 0.052940238775190385,
"volume": 377.78446910543,
"volume_molar": 11.375356249473853,
"formula_full": "Zr9 Pt11",
"formula_reduced": "Zr9Pt11",
"formula_anonymous": "A9B11",
"energy": -163.61499237,
"energy_per_atom": -8.1807496185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.61499237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.418000Z",
"spacegroup": 87
}
]
}