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=chemical_system&page=10157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10155",
"results": [
{
"id": "mp-1041687",
"created_at": "2022-09-04T14:45:30.815859Z",
"structure_string": "Mg4 Mo8 O16\n1.0\n3.117605 -0.000323 -0.000008\n0.001214 -10.319862 -0.003371\n0.000385 0.005843 -10.379588\nMg Mo O\n4 8 16\ndirect\n0.261542 0.749977 0.142313 Mg\n0.261433 0.250187 0.357503 Mg\n0.738570 0.749817 0.642490 Mg\n0.738428 0.250040 0.857677 Mg\n0.752707 0.573627 0.382086 Mo\n0.752761 0.073650 0.117955 Mo\n0.247215 0.073720 0.617943 Mo\n0.752802 0.426414 0.117901 Mo\n0.247262 0.426374 0.617912 Mo\n0.752819 0.926284 0.382061 Mo\n0.247276 0.926349 0.882049 Mo\n0.247177 0.573582 0.882098 Mo\n0.253073 0.884312 0.521021 O\n0.746969 0.115686 0.478985 O\n0.253096 0.999930 0.249960 O\n0.747096 0.884260 0.021004 O\n0.746893 0.615684 0.020968 O\n0.759008 0.250109 0.227586 O\n0.252940 0.115732 0.979002 O\n0.240956 0.250129 0.727681 O\n0.253056 0.499943 0.250023 O\n0.746936 0.000075 0.750048 O\n0.252845 0.615670 0.520982 O\n0.240991 0.749888 0.772412 O\n0.759023 0.749875 0.272317 O\n0.746919 0.500043 0.749981 O\n0.253084 0.384313 0.979030 O\n0.747123 0.384332 0.479014 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.572820836660646,
"density_atomic": 0.08384609916590242,
"volume": 333.9451719107133,
"volume_molar": 7.182374397745407,
"formula_full": "Mg4 Mo8 O16",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -229.29374857,
"energy_per_atom": -8.18906244892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.68574857,
"band_gap": 1.3350999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0427869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.882000Z",
"spacegroup": 57
},
{
"id": "mp-1368730",
"created_at": "2022-09-04T14:43:16.208276Z",
"structure_string": "Mg6 Mo4 O14\n1.0\n2.678764 -9.368059 0.000000\n2.678764 9.368059 0.000000\n0.000000 0.000000 5.414814\nMg Mo O\n6 4 14\ndirect\n0.267805 0.267805 0.277528 Mg\n0.732195 0.732195 0.777528 Mg\n0.019832 0.420185 0.197479 Mg\n0.980168 0.579815 0.697479 Mg\n0.420185 0.019832 0.197479 Mg\n0.579815 0.980168 0.697479 Mg\n0.853998 0.644257 0.246577 Mo\n0.146002 0.355743 0.746577 Mo\n0.355743 0.146002 0.746577 Mo\n0.644257 0.853998 0.246577 Mo\n0.658016 0.073757 0.325561 O\n0.341984 0.926243 0.825561 O\n0.926243 0.341984 0.825561 O\n0.073757 0.658016 0.325561 O\n0.447081 0.716546 0.929278 O\n0.552919 0.283454 0.429278 O\n0.283454 0.552919 0.429278 O\n0.716546 0.447081 0.929278 O\n0.012093 0.167479 0.075484 O\n0.987907 0.832521 0.575484 O\n0.627383 0.627383 0.153713 O\n0.372617 0.372617 0.653713 O\n0.167479 0.012093 0.075484 O\n0.832521 0.987907 0.575484 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 4.604492537965219,
"density_atomic": 0.08831076194507523,
"volume": 271.76755665325106,
"volume_molar": 6.819260334029802,
"formula_full": "Mg6 Mo4 O14",
"formula_reduced": "Mg3Mo2O7",
"formula_anonymous": "A2B3C7",
"energy": -180.15559448,
"energy_per_atom": -7.506483103333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.72959448,
"band_gap": 1.8353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.275000Z",
"spacegroup": 36
},
{
"id": "mp-1048861",
"created_at": "2022-09-04T14:43:17.696616Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n5.450695 -3.198387 0.000000\n5.450695 3.198387 0.000000\n3.573929 0.000000 5.212177\nMg Mo O\n2 4 8\ndirect\n0.003487 0.003487 0.003487 Mg\n0.628776 0.628776 0.628776 Mg\n0.234193 0.234193 0.234193 Mo\n0.624760 0.122113 0.624760 Mo\n0.624760 0.624760 0.122113 Mo\n0.122113 0.624760 0.624760 Mo\n0.846210 0.388310 0.388310 O\n0.388310 0.388310 0.846210 O\n0.388310 0.846210 0.388310 O\n0.387034 0.387034 0.387034 O\n0.869044 0.869044 0.869044 O\n0.866825 0.399348 0.866825 O\n0.866825 0.866825 0.399348 O\n0.399348 0.866825 0.866825 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.12021514952109,
"density_atomic": 0.07703640216697744,
"volume": 181.73226690486936,
"volume_molar": 7.8172663709643775,
"formula_full": "Mg2 Mo4 O8",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -114.96017679,
"energy_per_atom": -8.211441199285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.65617679,
"band_gap": 1.0712000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9843008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.405000Z",
"spacegroup": 160
},
{
"id": "mp-19139",
"created_at": "2022-09-04T14:43:16.596900Z",
"structure_string": "Mg4 Mo6 O16\n1.0\n3.139779 -5.438256 0.000000\n3.139779 5.438256 0.000000\n0.000000 0.000000 9.491398\nMg Mo O\n4 6 16\ndirect\n0.666667 0.333333 0.585503 Mg\n0.333333 0.666667 0.085503 Mg\n0.666667 0.333333 0.973935 Mg\n0.333333 0.666667 0.473935 Mg\n0.328408 0.164204 0.257467 Mo\n0.835796 0.671592 0.257467 Mo\n0.835796 0.164204 0.257467 Mo\n0.671592 0.835796 0.757467 Mo\n0.164204 0.328408 0.757467 Mo\n0.164204 0.835796 0.757467 Mo\n0.000000 0.000000 0.143154 O\n0.000000 0.000000 0.643154 O\n0.666667 0.333333 0.376651 O\n0.333333 0.666667 0.876651 O\n0.961983 0.480991 0.130909 O\n0.519009 0.038017 0.130909 O\n0.519009 0.480991 0.130909 O\n0.038017 0.519009 0.630909 O\n0.480991 0.961983 0.630909 O\n0.480991 0.519009 0.630909 O\n0.339722 0.169861 0.853161 O\n0.830139 0.660278 0.853161 O\n0.830139 0.169861 0.853161 O\n0.660278 0.830139 0.353161 O\n0.169861 0.339722 0.353161 O\n0.169861 0.830139 0.353161 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 4.758564510045896,
"density_atomic": 0.08021478786341045,
"volume": 324.12976076521875,
"volume_molar": 7.50751939935874,
"formula_full": "Mg4 Mo6 O16",
"formula_reduced": "Mg2Mo3O8",
"formula_anonymous": "A2B3C8",
"energy": -210.2529671,
"energy_per_atom": -8.08665258076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.0489671,
"band_gap": 0.0021000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001319,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.666000Z",
"spacegroup": 186
},
{
"id": "mp-19047",
"created_at": "2022-09-04T14:44:01.493452Z",
"structure_string": "Mg4 Mo4 O16\n1.0\n4.719232 5.215656 0.000000\n-4.719232 5.215656 0.000000\n0.000000 2.031511 6.822688\nMg Mo O\n4 4 16\ndirect\n0.701266 0.701266 0.641750 Mg\n0.298734 0.298734 0.358250 Mg\n0.320421 0.679579 0.000000 Mg\n0.679579 0.320421 0.000000 Mg\n0.771071 0.771071 0.094301 Mo\n0.228929 0.228929 0.905699 Mo\n0.248953 0.751047 0.500000 Mo\n0.751047 0.248953 0.500000 Mo\n0.702784 0.702784 0.353290 O\n0.297216 0.297216 0.646710 O\n0.288545 0.978037 0.972213 O\n0.021963 0.711455 0.027787 O\n0.711455 0.021963 0.027787 O\n0.978037 0.288545 0.972213 O\n0.640515 0.640515 0.960917 O\n0.359485 0.359485 0.039083 O\n0.695625 0.389644 0.695317 O\n0.610356 0.304375 0.304683 O\n0.304375 0.610356 0.304683 O\n0.389644 0.695625 0.695317 O\n0.715636 0.002334 0.607730 O\n0.997666 0.284364 0.392270 O\n0.284364 0.997666 0.392270 O\n0.002334 0.715636 0.607730 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 3.6436224357351916,
"density_atomic": 0.07145711314931794,
"volume": 335.86579337244166,
"volume_molar": 8.427629517324661,
"formula_full": "Mg4 Mo4 O16",
"formula_reduced": "MgMoO4",
"formula_anonymous": "ABC4",
"energy": -186.82076229,
"energy_per_atom": -7.78419842875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.02076229,
"band_gap": 3.5272,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.537000Z",
"spacegroup": 12
},
{
"id": "mp-1041064",
"created_at": "2022-09-04T14:46:29.878924Z",
"structure_string": "Mg6 Mo12 O24\n1.0\n3.166173 5.561255 0.000000\n-3.166173 5.561255 0.000000\n0.000000 0.283529 15.463276\nMg Mo O\n6 12 24\ndirect\n0.334709 0.334709 0.045617 Mg\n0.000013 0.000013 0.374703 Mg\n0.999969 0.999969 0.004174 Mg\n0.663644 0.663644 0.708051 Mg\n0.333933 0.333933 0.289521 Mg\n0.998798 0.998798 0.624727 Mg\n0.838073 0.838073 0.165892 Mo\n0.333680 0.835706 0.164428 Mo\n0.499159 0.499159 0.499661 Mo\n0.835706 0.333680 0.164428 Mo\n0.666662 0.666662 0.331693 Mo\n0.999417 0.499079 0.499603 Mo\n0.163009 0.163009 0.834831 Mo\n0.499079 0.999417 0.499603 Mo\n0.162960 0.663351 0.834321 Mo\n0.330835 0.330835 0.667106 Mo\n0.663351 0.162960 0.834321 Mo\n0.667917 0.667917 0.955897 Mo\n0.688896 0.161973 0.085052 O\n0.001191 0.001191 0.242200 O\n0.161973 0.688896 0.085052 O\n0.156474 0.156474 0.081225 O\n0.511346 0.511346 0.247539 O\n0.351101 0.826996 0.419349 O\n0.508355 0.981774 0.245936 O\n0.677328 0.677328 0.091158 O\n0.826996 0.351101 0.419349 O\n0.663401 0.663401 0.576306 O\n0.981774 0.508355 0.245936 O\n0.823205 0.823205 0.417351 O\n0.175371 0.175371 0.582712 O\n0.015095 0.489293 0.753954 O\n0.172274 0.646354 0.580931 O\n0.335095 0.335095 0.423245 O\n0.327839 0.327839 0.910707 O\n0.489293 0.015095 0.753954 O\n0.646354 0.172274 0.580931 O\n0.486665 0.486665 0.752087 O\n0.851770 0.851770 0.921977 O\n0.999527 0.999527 0.757986 O\n0.830470 0.310950 0.911602 O\n0.310950 0.830470 0.911602 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.126282732889967,
"density_atomic": 0.07712769223564384,
"volume": 544.5514935372343,
"volume_molar": 7.8080136789272725,
"formula_full": "Mg6 Mo12 O24",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -347.57355264999995,
"energy_per_atom": -8.275560777380951,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.66155265,
"band_gap": 1.5321999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0002215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.360000Z",
"spacegroup": 8
},
{
"id": "mp-1048490",
"created_at": "2022-09-04T14:48:10.781972Z",
"structure_string": "Mg2 Mo6 O16\n1.0\n3.037407 -5.480777 0.000000\n3.037407 5.480777 0.000000\n0.000000 0.000000 9.831418\nMg Mo O\n2 6 16\ndirect\n0.339295 0.660705 0.429243 Mg\n0.660705 0.339295 0.929243 Mg\n0.162259 0.837741 0.740872 Mo\n0.148997 0.321599 0.756708 Mo\n0.678402 0.851003 0.756708 Mo\n0.837741 0.162259 0.240872 Mo\n0.851003 0.678402 0.256708 Mo\n0.321598 0.148997 0.256708 Mo\n0.007402 0.992598 0.868931 O\n0.992598 0.007402 0.368931 O\n0.330506 0.669494 0.636020 O\n0.669494 0.330506 0.136020 O\n0.487846 0.512154 0.850898 O\n0.498377 0.989470 0.853307 O\n0.010530 0.501623 0.853307 O\n0.512154 0.487846 0.350898 O\n0.501623 0.010530 0.353307 O\n0.989470 0.498377 0.353307 O\n0.143861 0.856139 0.135649 O\n0.152261 0.311854 0.155928 O\n0.688146 0.847739 0.155928 O\n0.856139 0.143861 0.635649 O\n0.847739 0.688146 0.655928 O\n0.311854 0.152261 0.655928 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 4.465387129932306,
"density_atomic": 0.0733195791158082,
"volume": 327.3341212460047,
"volume_molar": 8.213550640393114,
"formula_full": "Mg2 Mo6 O16",
"formula_reduced": "MgMo3O8",
"formula_anonymous": "AB3C8",
"energy": -195.07300569,
"energy_per_atom": -8.12804190375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.86900569,
"band_gap": 0.5975000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0013189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.148000Z",
"spacegroup": 36
},
{
"id": "mp-1365424",
"created_at": "2022-09-04T14:40:56.934304Z",
"structure_string": "Mg4 Mo8 O16\n1.0\n3.117605 0.000000 0.000000\n0.000000 10.319863 0.000000\n0.000000 0.000000 10.379589\nMg Mo O\n4 8 16\ndirect\n0.761557 0.750000 0.857682 Mg\n0.761557 0.250000 0.642318 Mg\n0.238443 0.750000 0.357682 Mg\n0.238443 0.250000 0.142318 Mg\n0.252722 0.573546 0.617909 Mo\n0.252722 0.073546 0.882091 Mo\n0.747278 0.073546 0.382091 Mo\n0.252722 0.426454 0.882091 Mo\n0.747278 0.426454 0.382091 Mo\n0.252722 0.926454 0.617909 Mo\n0.747278 0.926454 0.117909 Mo\n0.747278 0.573546 0.117909 Mo\n0.753088 0.884230 0.478974 O\n0.246912 0.115770 0.521026 O\n0.753111 0.000000 0.750000 O\n0.246912 0.884230 0.978974 O\n0.246912 0.615770 0.978974 O\n0.259023 0.250000 0.772409 O\n0.753088 0.115770 0.021026 O\n0.740977 0.250000 0.272409 O\n0.753111 0.500000 0.750000 O\n0.246889 0.000000 0.250000 O\n0.753088 0.615770 0.478974 O\n0.740977 0.750000 0.227591 O\n0.259023 0.750000 0.727591 O\n0.246889 0.500000 0.250000 O\n0.753088 0.384230 0.021026 O\n0.246912 0.384230 0.521026 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.572820716049281,
"density_atomic": 0.08384609735123931,
"volume": 333.9451791382171,
"volume_molar": 7.182374553191996,
"formula_full": "Mg4 Mo8 O16",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -223.2130358,
"energy_per_atom": -7.971894135714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.6050358,
"band_gap": 0.5952999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0567335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.854000Z",
"spacegroup": 57
},
{
"id": "mp-1180375",
"created_at": "2022-09-04T14:41:13.192046Z",
"structure_string": "Mg2 Mo2 O18\n1.0\n5.856213 0.000000 0.000000\n0.626548 5.892521 0.000000\n1.052532 0.855796 10.496311\nMg Mo O\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.988574 0.227855 0.679144 Mo\n0.011426 0.772145 0.320856 Mo\n0.972232 0.211412 0.857257 O\n0.027768 0.788588 0.142743 O\n0.234689 0.369045 0.612386 O\n0.765311 0.630955 0.387614 O\n0.021820 0.947867 0.637925 O\n0.978180 0.052133 0.362075 O\n0.523253 0.951987 0.713265 O\n0.476747 0.048013 0.286735 O\n0.219173 0.684243 0.874345 O\n0.780827 0.315757 0.125655 O\n0.410016 0.066091 0.003546 O\n0.589984 0.933909 0.996454 O\n0.724826 0.368860 0.624666 O\n0.275174 0.631140 0.375334 O\n0.512787 0.855991 0.615871 O\n0.487213 0.144009 0.384129 O\n0.588293 0.418582 0.119112 O\n0.411707 0.581418 0.880888 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 2.422826431895283,
"density_atomic": 0.06073904894066053,
"volume": 362.2052103827484,
"volume_molar": 9.914776186046929,
"formula_full": "Mg2 Mo2 O18",
"formula_reduced": "MgMoO9",
"formula_anonymous": "ABC9",
"energy": -136.46152682,
"energy_per_atom": -6.202796673636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.15952682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8639314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.829000Z",
"spacegroup": 2
},
{
"id": "mp-1047806",
"created_at": "2022-09-04T14:41:13.973915Z",
"structure_string": "Mg2 Mo8 O18\n1.0\n8.789184 0.000000 0.000000\n0.000000 8.789184 0.000000\n0.000000 0.000000 5.009361\nMg Mo O\n2 8 18\ndirect\n0.000000 0.500000 0.856920 Mg\n0.500000 0.000000 0.143080 Mg\n0.710845 0.402718 0.340627 Mo\n0.402718 0.289155 0.659373 Mo\n0.902718 0.789155 0.340627 Mo\n0.210845 0.902718 0.659373 Mo\n0.289155 0.597282 0.340627 Mo\n0.097282 0.210845 0.340627 Mo\n0.789155 0.097282 0.659373 Mo\n0.597282 0.710845 0.659373 Mo\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.546041 0.776722 0.990667 O\n0.723278 0.046041 0.990667 O\n0.276722 0.953959 0.990667 O\n0.453959 0.223278 0.990667 O\n0.953959 0.723278 0.009333 O\n0.776722 0.453959 0.009333 O\n0.223278 0.546041 0.009333 O\n0.046041 0.276722 0.009333 O\n0.202090 0.390239 0.519284 O\n0.109761 0.702090 0.519284 O\n0.890239 0.297910 0.519284 O\n0.797910 0.609761 0.519284 O\n0.702090 0.890239 0.480716 O\n0.390239 0.797910 0.480716 O\n0.609761 0.202090 0.480716 O\n0.297910 0.109761 0.480716 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 4.737897013845613,
"density_atomic": 0.07235667277060472,
"volume": 386.97191188944703,
"volume_molar": 8.322854727016313,
"formula_full": "Mg2 Mo8 O18",
"formula_reduced": "MgMo4O9",
"formula_anonymous": "AB4C9",
"energy": -228.36615812,
"energy_per_atom": -8.155934218571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.38415812,
"band_gap": 0.9604,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.001349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.265000Z",
"spacegroup": 85
},
{
"id": "mp-1042131",
"created_at": "2022-09-04T14:45:07.118283Z",
"structure_string": "Mg4 Mo8 O16\n1.0\n5.514608 0.000000 0.000000\n0.000000 6.373806 0.000000\n0.000000 0.000000 10.549994\nMg Mo O\n4 8 16\ndirect\n0.641305 0.000000 0.000000 Mg\n0.358695 0.500000 0.500000 Mg\n0.966358 0.000000 0.500000 Mg\n0.033642 0.500000 0.000000 Mg\n0.980989 0.500000 0.270882 Mo\n0.980989 0.500000 0.729118 Mo\n0.019011 0.000000 0.229118 Mo\n0.019011 0.000000 0.770882 Mo\n0.500000 0.250000 0.250000 Mo\n0.500000 0.750000 0.750000 Mo\n0.500000 0.750000 0.250000 Mo\n0.500000 0.250000 0.750000 Mo\n0.626717 0.500000 0.365438 O\n0.626717 0.500000 0.634562 O\n0.373283 0.000000 0.134562 O\n0.373283 0.000000 0.865438 O\n0.293475 0.500000 0.152200 O\n0.293475 0.500000 0.847800 O\n0.706525 0.000000 0.347800 O\n0.706525 0.000000 0.652200 O\n0.835563 0.251241 0.134613 O\n0.835563 0.748759 0.865387 O\n0.164437 0.751241 0.365387 O\n0.164437 0.248759 0.634613 O\n0.164437 0.248759 0.365387 O\n0.164437 0.751241 0.634613 O\n0.835563 0.748759 0.134613 O\n0.835563 0.251241 0.865387 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.018622738953243,
"density_atomic": 0.07550788948360918,
"volume": 370.822177543157,
"volume_molar": 7.97551196462358,
"formula_full": "Mg4 Mo8 O16",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -227.62690513,
"energy_per_atom": -8.129532326071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.01890513,
"band_gap": 1.8796,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.800000Z",
"spacegroup": 59
},
{
"id": "mp-1233165",
"created_at": "2022-09-04T14:45:00.654592Z",
"structure_string": "Mg1 Mo6 O16\n1.0\n6.234118 -0.021884 0.061181\n-3.135565 5.409401 0.014211\n0.102310 0.086981 9.597447\nMg Mo O\n1 6 16\ndirect\n0.348217 0.675963 0.530234 Mg\n0.645277 0.785504 0.232984 Mo\n0.866733 0.201079 0.743959 Mo\n0.120507 0.310656 0.258088 Mo\n0.803401 0.666686 0.742974 Mo\n0.337836 0.136539 0.743516 Mo\n0.196990 0.868162 0.257892 Mo\n0.817201 0.121886 0.156141 O\n0.679309 0.861951 0.644525 O\n0.189934 0.328557 0.641831 O\n0.852091 0.691762 0.154855 O\n0.309878 0.191130 0.160735 O\n0.147162 0.818887 0.641476 O\n0.530860 0.487400 0.851029 O\n0.054467 0.519227 0.367799 O\n0.482652 0.943967 0.368075 O\n0.502996 0.038922 0.852165 O\n0.975869 0.991858 0.362496 O\n0.996857 0.997688 0.843948 O\n0.347677 0.668193 0.134852 O\n0.954636 0.463775 0.851606 O\n0.488218 0.539285 0.371601 O\n0.674153 0.336762 0.628751 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 4.401220613250238,
"density_atomic": 0.07122146266332909,
"volume": 322.93636131461216,
"volume_molar": 8.45551401895136,
"formula_full": "Mg1 Mo6 O16",
"formula_reduced": "Mg(Mo3O8)2",
"formula_anonymous": "AB6C16",
"energy": -189.45459716,
"energy_per_atom": -8.237156398260868,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.25059716,
"band_gap": 1.1803,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.467000Z",
"spacegroup": 1
}
]
}