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&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=2",
"results": [
{
"id": "mp-7237",
"created_at": "2022-09-04T14:42:55.506083Z",
"structure_string": "Cu1 Ag1 O2\n1.0\n1.415468 3.285719 0.000000\n-1.415468 3.285719 0.000000\n0.000000 2.373740 5.539367\nCu Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ag\n0.124551 0.124551 0.283772 O\n0.875449 0.875449 0.716228 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Ag",
"O"
],
"chemical_system": "Ag-Cu-O",
"density": 6.555520693605334,
"density_atomic": 0.07763175094143836,
"volume": 51.52530957362287,
"volume_molar": 7.757316673873313,
"formula_full": "Cu1 Ag1 O2",
"formula_reduced": "CuAgO2",
"formula_anonymous": "ABC2",
"energy": -19.6597815,
"energy_per_atom": -4.914945375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.2857815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.729000Z",
"spacegroup": 12
},
{
"id": "mp-1026448",
"created_at": "2022-09-04T14:42:55.520939Z",
"structure_string": "Mg14 Cd1 C1\n1.0\n6.256834 0.000000 -0.000000\n-3.128417 5.418577 0.000000\n-0.000000 0.000000 9.979253\nMg Cd C\n14 1 1\ndirect\n0.169415 0.834707 0.125000 Mg\n0.160402 0.830201 0.625000 Mg\n0.665293 0.330585 0.125000 Mg\n0.669799 0.339598 0.625000 Mg\n0.665293 0.834707 0.125000 Mg\n0.669799 0.830201 0.625000 Mg\n0.326677 0.173323 0.389846 Mg\n0.326677 0.173323 0.860154 Mg\n0.326677 0.653355 0.389846 Mg\n0.326677 0.653355 0.860154 Mg\n0.846645 0.173323 0.389846 Mg\n0.846645 0.173323 0.860154 Mg\n0.833333 0.666667 0.372500 Mg\n0.833333 0.666667 0.877500 Mg\n0.166667 0.333333 0.125000 Cd\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"C"
],
"chemical_system": "C-Cd-Mg",
"density": 2.2807416712056696,
"density_atomic": 0.04729138871538162,
"volume": 338.3279796728821,
"volume_molar": 12.73411697897822,
"formula_full": "Mg14 Cd1 C1",
"formula_reduced": "Mg14CdC",
"formula_anonymous": "ABC14",
"energy": -28.38966987,
"energy_per_atom": -1.774354366875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.38966987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0192202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.696000Z",
"spacegroup": 187
},
{
"id": "mp-1182475",
"created_at": "2022-09-04T14:42:55.461160Z",
"structure_string": "Ba4 Si8 O36\n1.0\n5.475233 -0.002220 0.006035\n-0.003416 8.284763 -0.001128\n0.018474 -0.001986 17.212491\nBa Si O\n4 8 36\ndirect\n0.634114 0.250542 0.999411 Ba\n0.135410 0.250172 0.500945 Ba\n0.366176 0.749418 0.000665 Ba\n0.864369 0.749823 0.499277 Ba\n0.712191 0.054858 0.293784 Si\n0.213268 0.444407 0.206388 Si\n0.287576 0.555545 0.706304 Si\n0.787045 0.945027 0.793606 Si\n0.287889 0.945005 0.706240 Si\n0.786748 0.555491 0.793658 Si\n0.712488 0.444328 0.293746 Si\n0.212986 0.054862 0.206415 Si\n0.947945 0.999081 0.241781 O\n0.448336 0.500366 0.258342 O\n0.051517 0.499933 0.758179 O\n0.552351 0.001170 0.741550 O\n0.052121 0.000683 0.758244 O\n0.551704 0.499444 0.741709 O\n0.948550 0.500008 0.241885 O\n0.447675 0.998724 0.258481 O\n0.716599 0.966990 0.381025 O\n0.217538 0.532346 0.119173 O\n0.283308 0.467264 0.619181 O\n0.782213 0.032628 0.880939 O\n0.283465 0.032820 0.619006 O\n0.782603 0.467653 0.880898 O\n0.716760 0.532800 0.380828 O\n0.217849 0.967334 0.119056 O\n0.713161 0.249602 0.304445 O\n0.215096 0.249615 0.195611 O\n0.287092 0.750263 0.695605 O\n0.784758 0.750276 0.804417 O\n0.632090 0.250773 0.501452 O\n0.130685 0.250045 0.996908 O\n0.367781 0.749663 0.497816 O\n0.869540 0.750745 0.003245 O\n0.461594 0.012408 0.088965 O\n0.957064 0.484641 0.412054 O\n0.538446 0.511804 0.911064 O\n0.042572 0.984715 0.588068 O\n0.538469 0.987763 0.911085 O\n0.042813 0.515403 0.588034 O\n0.461588 0.488034 0.088997 O\n0.957331 0.015219 0.411995 O\n0.673059 0.249977 0.574534 O\n0.174670 0.250407 0.923918 O\n0.325536 0.750228 0.424820 O\n0.825862 0.749698 0.076252 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 2.871094689685966,
"density_atomic": 0.06147738834884976,
"volume": 780.7748716914725,
"volume_molar": 9.795700373327056,
"formula_full": "Ba4 Si8 O36",
"formula_reduced": "BaSi2O9",
"formula_anonymous": "AB2C9",
"energy": -315.7617758,
"energy_per_atom": -6.578370329166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.9657758,
"band_gap": 0.0554,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0038092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.520000Z",
"spacegroup": 62
},
{
"id": "mp-1193145",
"created_at": "2022-09-04T14:42:55.468161Z",
"structure_string": "Fe1 H12 C4 S4 O6\n1.0\n6.721427 0.240737 2.159826\n0.851620 6.960619 2.385299\n0.372888 0.148305 7.633813\nFe H C S O\n1 12 4 4 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.828440 0.683692 0.035521 H\n0.171560 0.316308 0.964479 H\n0.800333 0.691114 0.255337 H\n0.199667 0.308886 0.744663 H\n0.262483 0.372752 0.214222 H\n0.737517 0.627248 0.785778 H\n0.119711 0.536542 0.108848 H\n0.880289 0.463458 0.891152 H\n0.451715 0.288590 0.451082 H\n0.548285 0.711410 0.548918 H\n0.345082 0.504526 0.423589 H\n0.654918 0.495474 0.576411 H\n0.102731 0.943357 0.390784 C\n0.897269 0.056643 0.609216 C\n0.896838 0.050090 0.421027 C\n0.103162 0.949910 0.578973 C\n0.258744 0.858263 0.208300 S\n0.741256 0.141736 0.791700 S\n0.740707 0.124132 0.283745 S\n0.259293 0.875868 0.716255 S\n0.888614 0.723136 0.116811 O\n0.111386 0.276864 0.883189 O\n0.227809 0.425795 0.091611 O\n0.772191 0.574205 0.908389 O\n0.319691 0.369685 0.490524 O\n0.680309 0.630315 0.509476 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-H-O-S",
"density": 1.6230961111021889,
"density_atomic": 0.07756650045108926,
"volume": 348.08841243295825,
"volume_molar": 7.763842283689662,
"formula_full": "Fe1 H12 C4 S4 O6",
"formula_reduced": "FeH12C4(S2O3)2",
"formula_anonymous": "AB4C4D6E12",
"energy": -154.19871753,
"energy_per_atom": -5.7110636122222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.80871753,
"band_gap": 1.8802,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0002483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.549000Z",
"spacegroup": 2
},
{
"id": "mp-531960",
"created_at": "2022-09-04T14:42:55.493076Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.236942 0.000000 3.023550\n1.745648 4.937437 3.023550\n0.022912 0.016201 30.195819\nZn Fe O\n10 20 40\ndirect\n0.001389 0.001389 0.999167 Zn\n0.999596 0.999596 0.200243 Zn\n0.626171 0.626171 0.024297 Zn\n0.249332 0.249332 0.250401 Zn\n0.001544 0.001544 0.399074 Zn\n0.249746 0.249746 0.450153 Zn\n0.001712 0.001712 0.598973 Zn\n0.000532 0.000532 0.799681 Zn\n0.250894 0.250894 0.649464 Zn\n0.248584 0.248584 0.850850 Zn\n0.246885 0.246885 0.051869 Fe\n0.122942 0.625068 0.125384 Fe\n0.625068 0.122942 0.125384 Fe\n0.625068 0.625068 0.125384 Fe\n0.124669 0.625051 0.325046 Fe\n0.625051 0.124669 0.325046 Fe\n0.624298 0.624298 0.225421 Fe\n0.625051 0.625051 0.325046 Fe\n0.124797 0.625847 0.524702 Fe\n0.625847 0.124797 0.524702 Fe\n0.624654 0.624654 0.425208 Fe\n0.625847 0.625847 0.524702 Fe\n0.124787 0.625285 0.724928 Fe\n0.625285 0.124787 0.724928 Fe\n0.625511 0.625511 0.624693 Fe\n0.625285 0.625285 0.724928 Fe\n0.120007 0.625928 0.925628 Fe\n0.625928 0.120007 0.925628 Fe\n0.623932 0.623932 0.825641 Fe\n0.625928 0.625928 0.925628 Fe\n0.373402 0.373402 0.079594 O\n0.386254 0.386254 0.168247 O\n0.373402 0.855224 0.079594 O\n0.855224 0.373402 0.079594 O\n0.384953 0.384953 0.277224 O\n0.406468 0.864345 0.172968 O\n0.864345 0.406468 0.172968 O\n0.385719 0.385719 0.368569 O\n0.384953 0.843971 0.277224 O\n0.863699 0.863699 0.081781 O\n0.843971 0.384953 0.277224 O\n0.864345 0.864345 0.172968 O\n0.385473 0.385473 0.476996 O\n0.407533 0.865643 0.372236 O\n0.865643 0.407533 0.372236 O\n0.386370 0.386370 0.568178 O\n0.385473 0.844073 0.476996 O\n0.865003 0.865003 0.280998 O\n0.844073 0.385473 0.476996 O\n0.865643 0.865643 0.372236 O\n0.386775 0.386775 0.676419 O\n0.407899 0.866337 0.571885 O\n0.866337 0.407899 0.571885 O\n0.385309 0.385309 0.768815 O\n0.866371 0.866371 0.480177 O\n0.386775 0.844354 0.676419 O\n0.844354 0.386775 0.676419 O\n0.866337 0.866337 0.571885 O\n0.406832 0.864949 0.772654 O\n0.385902 0.385902 0.877443 O\n0.864949 0.406832 0.772654 O\n0.378220 0.378220 0.973068 O\n0.865915 0.865915 0.680451 O\n0.385902 0.840980 0.877443 O\n0.840980 0.385902 0.877443 O\n0.864949 0.864949 0.772654 O\n0.402748 0.870042 0.971434 O\n0.870042 0.402748 0.971434 O\n0.865076 0.865076 0.880954 O\n0.870042 0.870042 0.971434 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.130970480343965,
"density_atomic": 0.08971341169929416,
"volume": 780.262378546359,
"volume_molar": 6.712642676197968,
"formula_full": "Zn10 Fe20 O40",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -500.96688505,
"energy_per_atom": -7.156669786428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.36688505,
"band_gap": 1.5223,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0001078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.246000Z",
"spacegroup": 160
},
{
"id": "mp-19927",
"created_at": "2022-09-04T14:42:56.080740Z",
"structure_string": "Ce4 Zn4 Ge4\n1.0\n2.142971 -3.711735 0.000000\n2.142971 3.711735 0.000000\n0.000000 0.000000 16.575269\nCe Zn Ge\n4 4 4\ndirect\n0.000000 0.000000 0.750000 Ce\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.860474 Zn\n0.666667 0.333333 0.639526 Zn\n0.333333 0.666667 0.139526 Zn\n0.333333 0.666667 0.360474 Zn\n0.666667 0.333333 0.117530 Ge\n0.666667 0.333333 0.382470 Ge\n0.333333 0.666667 0.882470 Ge\n0.333333 0.666667 0.617530 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Ge"
],
"chemical_system": "Ce-Ge-Zn",
"density": 7.006929307323973,
"density_atomic": 0.045509012203537334,
"volume": 263.68403573187777,
"volume_molar": 13.232853161185314,
"formula_full": "Ce4 Zn4 Ge4",
"formula_reduced": "CeZnGe",
"formula_anonymous": "ABC",
"energy": -54.35564543,
"energy_per_atom": -4.529637119166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.35564543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9080825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.765000Z",
"spacegroup": 194
},
{
"id": "mp-543039",
"created_at": "2022-09-04T14:42:56.164609Z",
"structure_string": "Te12 Pb12 O36\n1.0\n2.332728 13.627639 0.000000\n-2.332728 13.627639 0.000000\n0.000000 5.508854 17.690889\nTe Pb O\n12 12 36\ndirect\n0.185666 0.718588 0.370558 Te\n0.281412 0.814334 0.129442 Te\n0.814334 0.281412 0.629442 Te\n0.718588 0.185666 0.870558 Te\n0.184689 0.675623 0.707704 Te\n0.324377 0.815311 0.792296 Te\n0.815311 0.324377 0.292296 Te\n0.675623 0.184689 0.207704 Te\n0.098784 0.484230 0.594126 Te\n0.515770 0.901216 0.905874 Te\n0.901216 0.515770 0.405874 Te\n0.484230 0.098784 0.094126 Te\n0.609266 0.022175 0.734535 Pb\n0.977825 0.390734 0.765465 Pb\n0.390734 0.977825 0.265465 Pb\n0.022175 0.609266 0.234535 Pb\n0.712502 0.156619 0.546253 Pb\n0.843381 0.287498 0.953747 Pb\n0.287498 0.843381 0.453747 Pb\n0.156619 0.712502 0.046253 Pb\n0.086973 0.592909 0.911396 Pb\n0.407091 0.913027 0.588604 Pb\n0.913027 0.407091 0.088604 Pb\n0.592909 0.086973 0.411396 Pb\n0.165031 0.791025 0.455414 O\n0.208975 0.834969 0.044586 O\n0.834969 0.208975 0.544586 O\n0.791025 0.165031 0.955414 O\n0.047428 0.717017 0.426580 O\n0.282983 0.952572 0.073420 O\n0.952572 0.282983 0.573420 O\n0.717017 0.047428 0.926580 O\n0.580834 0.306770 0.370736 O\n0.693230 0.419166 0.129264 O\n0.419166 0.693230 0.629264 O\n0.306770 0.580834 0.870736 O\n0.094995 0.631896 0.780638 O\n0.368104 0.905005 0.719362 O\n0.905005 0.368104 0.219362 O\n0.631896 0.094995 0.280638 O\n0.081817 0.729056 0.623861 O\n0.270944 0.918183 0.876139 O\n0.918183 0.270944 0.376139 O\n0.729056 0.081817 0.123861 O\n0.590910 0.278994 0.691114 O\n0.721006 0.409090 0.808886 O\n0.409090 0.721006 0.308886 O\n0.278994 0.590910 0.191114 O\n0.000119 0.555612 0.699861 O\n0.444388 0.999881 0.800139 O\n0.999881 0.444388 0.300139 O\n0.555612 0.000119 0.199861 O\n0.502430 0.127791 0.599210 O\n0.872209 0.497570 0.900790 O\n0.497570 0.872209 0.400790 O\n0.127791 0.502430 0.099210 O\n0.092217 0.350533 0.602530 O\n0.649467 0.907783 0.897470 O\n0.907783 0.649467 0.397470 O\n0.350533 0.092217 0.102530 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Te",
"Pb",
"O"
],
"chemical_system": "O-Pb-Te",
"density": 6.781657532227622,
"density_atomic": 0.05334415921927329,
"volume": 1124.7716878124859,
"volume_molar": 11.289222378115944,
"formula_full": "Te12 Pb12 O36",
"formula_reduced": "TePbO3",
"formula_anonymous": "ABC3",
"energy": -353.45147793,
"energy_per_atom": -5.8908579655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.71947793,
"band_gap": 2.9418,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.898000Z",
"spacegroup": 15
},
{
"id": "mp-122",
"created_at": "2022-09-04T14:42:56.217028Z",
"structure_string": "Ba1\n1.0\n-2.515150 2.515150 2.515150\n2.515150 -2.515150 2.515150\n2.515150 2.515150 -2.515150\nBa\n1\ndirect\n0.000000 0.000000 0.000000 Ba\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Ba"
],
"chemical_system": "Ba",
"density": 3.5830541054190608,
"density_atomic": 0.01571261017934291,
"volume": 63.643149584063515,
"volume_molar": 38.32680052049659,
"formula_full": "Ba1",
"formula_reduced": "Ba",
"formula_anonymous": "A",
"energy": -1.91897083,
"energy_per_atom": -1.91897083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.91897083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.061000Z",
"spacegroup": 229
},
{
"id": "mp-1215975",
"created_at": "2022-09-04T14:42:56.489940Z",
"structure_string": "Y2 Sn4 Bi2 O14\n1.0\n-3.741497 3.767107 5.319829\n3.741497 -3.767107 5.319829\n3.741497 3.767107 -5.319829\nY Sn Bi O\n2 4 2 14\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.866167 0.616167 0.250000 O\n0.133833 0.383833 0.750000 O\n0.833865 0.083865 0.750000 O\n0.413304 0.663304 0.750000 O\n0.835644 0.663907 0.745052 O\n0.418855 0.090593 0.754948 O\n0.835644 0.090593 0.171738 O\n0.418855 0.663907 0.328262 O\n0.166135 0.916135 0.250000 O\n0.586696 0.336696 0.250000 O\n0.164356 0.336093 0.254948 O\n0.581145 0.909407 0.245052 O\n0.164356 0.909407 0.828262 O\n0.581145 0.336093 0.671738 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Y",
"Sn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sn-Y",
"density": 7.16762134828993,
"density_atomic": 0.07335194930646305,
"volume": 299.92386307396436,
"volume_molar": 8.20992600324718,
"formula_full": "Y2 Sn4 Bi2 O14",
"formula_reduced": "YSn2BiO7",
"formula_anonymous": "ABC2D7",
"energy": -160.39215248,
"energy_per_atom": -7.2905523854545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.77415248,
"band_gap": 3.0192000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.320000Z",
"spacegroup": 74
},
{
"id": "mp-559914",
"created_at": "2022-09-04T14:42:55.519419Z",
"structure_string": "K8 Mo4 Cl20 O4\n1.0\n7.129815 0.000000 0.000000\n0.000000 10.038628 0.000000\n0.000000 0.000000 13.833030\nK Mo Cl O\n8 4 20 4\ndirect\n0.677747 0.502168 0.855527 K\n0.177747 0.497832 0.644473 K\n0.322253 0.002168 0.144473 K\n0.322253 0.497832 0.144473 K\n0.177747 0.002168 0.644473 K\n0.677747 0.997832 0.855527 K\n0.822253 0.997832 0.355527 K\n0.822253 0.502168 0.355527 K\n0.317423 0.250000 0.402909 Mo\n0.182577 0.250000 0.902909 Mo\n0.817423 0.750000 0.097091 Mo\n0.682577 0.750000 0.597091 Mo\n0.563739 0.250000 0.280085 Cl\n0.296923 0.491043 0.390338 Cl\n0.971883 0.750000 0.502413 Cl\n0.796923 0.508957 0.109662 Cl\n0.063739 0.750000 0.219915 Cl\n0.296923 0.008957 0.390338 Cl\n0.936261 0.250000 0.780085 Cl\n0.203077 0.008957 0.890338 Cl\n0.703077 0.991043 0.609662 Cl\n0.528117 0.750000 0.002413 Cl\n0.093714 0.250000 0.254368 Cl\n0.906286 0.750000 0.745632 Cl\n0.796923 0.991043 0.109662 Cl\n0.471883 0.250000 0.997587 Cl\n0.436261 0.750000 0.719915 Cl\n0.203077 0.491043 0.890338 Cl\n0.406286 0.250000 0.754368 Cl\n0.703077 0.508957 0.609662 Cl\n0.028117 0.250000 0.497587 Cl\n0.593714 0.750000 0.245632 Cl\n0.466225 0.250000 0.499606 O\n0.033775 0.250000 0.999606 O\n0.533775 0.750000 0.500394 O\n0.966225 0.750000 0.000394 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-K-Mo-O",
"density": 2.4647874947501225,
"density_atomic": 0.03636072715589308,
"volume": 990.0792095178269,
"volume_molar": 16.562212120183016,
"formula_full": "K8 Mo4 Cl20 O4",
"formula_reduced": "K2MoCl5O",
"formula_anonymous": "ABC2D5",
"energy": -175.59126285000002,
"energy_per_atom": -4.877535079166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.75526285,
"band_gap": 2.6311,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0126926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.047000Z",
"spacegroup": 62
},
{
"id": "mp-1215111",
"created_at": "2022-09-04T14:42:55.530478Z",
"structure_string": "Ag6 Te2 As4 O28\n1.0\n10.155208 0.000000 0.000000\n0.000000 7.552208 0.000000\n0.000000 3.774735 7.783395\nAg Te As O\n6 2 4 28\ndirect\n0.754307 0.069203 0.451098 Ag\n0.750228 0.493469 0.016929 Ag\n0.254307 0.930797 0.548902 Ag\n0.250228 0.506531 0.983071 Ag\n0.746587 0.470186 0.456509 Ag\n0.246587 0.529814 0.543491 Ag\n0.749757 0.997983 0.007148 Te\n0.249757 0.002017 0.992852 Te\n0.944120 0.659408 0.658825 As\n0.444120 0.340592 0.341175 As\n0.055828 0.321257 0.340937 As\n0.555828 0.678743 0.659063 As\n0.379529 0.677805 0.646535 O\n0.879529 0.322195 0.353465 O\n0.620214 0.324232 0.352377 O\n0.120214 0.675768 0.647623 O\n0.858277 0.148224 0.810321 O\n0.854863 0.017196 0.187323 O\n0.358277 0.851776 0.189679 O\n0.138013 0.195951 0.818731 O\n0.820803 0.734215 0.053244 O\n0.354863 0.982804 0.812677 O\n0.178407 0.782057 0.949926 O\n0.638013 0.804049 0.181269 O\n0.320803 0.265785 0.946756 O\n0.678407 0.217943 0.050074 O\n0.149696 0.952597 0.196391 O\n0.649696 0.047403 0.803609 O\n0.915216 0.470665 0.855652 O\n0.902002 0.624045 0.481651 O\n0.415216 0.529335 0.144348 O\n0.097465 0.110472 0.519648 O\n0.873784 0.870443 0.648246 O\n0.402002 0.375955 0.518349 O\n0.126144 0.522957 0.350470 O\n0.597465 0.889528 0.480352 O\n0.373784 0.129557 0.351754 O\n0.626144 0.477043 0.649530 O\n0.083928 0.329135 0.144065 O\n0.583928 0.670865 0.855935 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ag",
"Te",
"As",
"O"
],
"chemical_system": "Ag-As-O-Te",
"density": 4.590097865890619,
"density_atomic": 0.06700823126779512,
"volume": 596.9415882675959,
"volume_molar": 8.987165675113568,
"formula_full": "Ag6 Te2 As4 O28",
"formula_reduced": "Ag3Te(AsO7)2",
"formula_anonymous": "AB2C3D14",
"energy": -208.04617871,
"energy_per_atom": -5.2011544677499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.81017871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2558936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.843000Z",
"spacegroup": 4
},
{
"id": "mp-757919",
"created_at": "2022-09-04T14:42:55.419307Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n7.985206 -0.080998 -0.129336\n-0.767813 6.400225 -0.574427\n-1.543740 -2.121114 5.632749\nLi V P O\n2 2 4 14\ndirect\n0.000000 0.000068 0.999849 Li\n0.500014 0.000012 0.999963 Li\n0.231198 0.689558 0.389168 V\n0.768796 0.310427 0.610858 V\n0.219724 0.550851 0.825542 P\n0.313108 0.222597 0.433041 P\n0.686888 0.777379 0.566969 P\n0.780273 0.449154 0.174473 P\n0.034963 0.392498 0.735807 O\n0.230795 0.748441 0.742425 O\n0.192046 0.993952 0.381164 O\n0.206776 0.325211 0.271966 O\n0.350817 0.398739 0.719262 O\n0.310903 0.657328 0.104291 O\n0.505461 0.798964 0.599972 O\n0.494541 0.201040 0.400035 O\n0.689088 0.342676 0.895717 O\n0.649187 0.601296 0.280740 O\n0.793201 0.674717 0.728011 O\n0.807998 0.006046 0.618965 O\n0.769185 0.251561 0.257579 O\n0.965039 0.607486 0.264203 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.787176801606365,
"density_atomic": 0.07964275856898773,
"volume": 276.23352575040803,
"volume_molar": 7.561441703182009,
"formula_full": "Li2 V2 P4 O14",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -171.28246562,
"energy_per_atom": -7.785566619090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.26446562,
"band_gap": 2.0367,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9985085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.266000Z",
"spacegroup": 2
}
]
}