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_above_hull&page=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12191",
"results": [
{
"id": "mp-720299",
"created_at": "2022-09-04T14:47:39.156171Z",
"structure_string": "Zr2 Cu2 H16 O8 F12\n1.0\n10.032061 0.000000 0.000000\n0.000000 5.802059 0.000000\n0.000000 1.600729 7.464435\nZr Cu H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.144150 0.784000 0.793015 H\n0.644150 0.216000 0.706985 H\n0.855850 0.216000 0.206985 H\n0.355850 0.784000 0.293015 H\n0.220900 0.785721 0.973596 H\n0.720900 0.214279 0.526404 H\n0.779100 0.214279 0.026404 H\n0.279100 0.785721 0.473596 H\n0.863520 0.757880 0.814902 H\n0.363520 0.242120 0.685098 H\n0.136480 0.242120 0.185098 H\n0.636480 0.757880 0.314902 H\n0.790096 0.758107 0.000816 H\n0.290096 0.241893 0.499184 H\n0.209904 0.241893 0.999184 H\n0.709904 0.758107 0.500816 H\n0.878748 0.757012 0.942795 O\n0.378748 0.242988 0.557205 O\n0.121252 0.242988 0.057205 O\n0.621252 0.757012 0.442795 O\n0.156654 0.875412 0.887707 O\n0.656654 0.124588 0.612293 O\n0.843346 0.124588 0.112293 O\n0.343346 0.875412 0.387707 O\n0.464902 0.750119 0.779311 F\n0.964902 0.249881 0.720689 F\n0.535098 0.249881 0.220689 F\n0.035098 0.750119 0.279311 F\n0.863842 0.711577 0.592622 F\n0.363842 0.288423 0.907378 F\n0.136158 0.288423 0.407378 F\n0.636158 0.711577 0.092622 F\n0.151012 0.646002 0.622203 F\n0.651012 0.353998 0.877797 F\n0.848988 0.353998 0.377797 F\n0.348988 0.646002 0.122203 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Zr",
"Cu",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Zr",
"density": 2.605174874829578,
"density_atomic": 0.09206419196912534,
"volume": 434.47945552397186,
"volume_molar": 6.541241096233795,
"formula_full": "Zr2 Cu2 H16 O8 F12",
"formula_reduced": "ZrCuH8(O2F3)2",
"formula_anonymous": "ABC4D6E8",
"energy": -224.7198067,
"energy_per_atom": -5.6179951675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.67980670000003,
"band_gap": 0.8694999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.265000Z",
"spacegroup": 14
},
{
"id": "mp-1018635",
"created_at": "2022-09-04T14:47:39.341277Z",
"structure_string": "Sc1 Pd3 C1\n1.0\n4.212380 0.000000 0.000000\n0.000000 4.212380 0.000000\n0.000000 0.000000 4.212380\nSc Pd C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sc",
"Pd",
"C"
],
"chemical_system": "C-Pd-Sc",
"density": 8.358262044109336,
"density_atomic": 0.06689403267941388,
"volume": 74.74508262885325,
"volume_molar": 9.002508174175702,
"formula_full": "Sc1 Pd3 C1",
"formula_reduced": "ScPd3C",
"formula_anonymous": "ABC3",
"energy": -32.02705121,
"energy_per_atom": -6.405410242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.02705121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.019000Z",
"spacegroup": 221
},
{
"id": "mp-1205213",
"created_at": "2022-09-04T14:47:39.371248Z",
"structure_string": "Si72 O144\n1.0\n14.436278 0.000000 0.000000\n-0.000000 14.509300 0.000000\n0.000000 0.000000 19.188616\nSi O\n72 144\ndirect\n0.260806 0.000000 0.232920 Si\n0.739194 0.000000 0.232920 Si\n0.260806 0.000000 0.767080 Si\n0.739194 0.000000 0.767080 Si\n0.275530 0.796164 0.197273 Si\n0.724470 0.203836 0.197273 Si\n0.275530 0.203836 0.802727 Si\n0.724470 0.796164 0.802727 Si\n0.724470 0.203836 0.802727 Si\n0.275530 0.796164 0.802727 Si\n0.724470 0.796164 0.197273 Si\n0.275530 0.203836 0.197273 Si\n0.388423 0.684655 0.080791 Si\n0.611577 0.315345 0.080791 Si\n0.388423 0.315345 0.919209 Si\n0.611577 0.684655 0.919209 Si\n0.611577 0.315345 0.919209 Si\n0.388423 0.684655 0.919209 Si\n0.611577 0.684655 0.080791 Si\n0.388423 0.315345 0.080791 Si\n0.390287 0.000000 0.349829 Si\n0.609713 0.000000 0.349829 Si\n0.390287 0.000000 0.650171 Si\n0.609713 0.000000 0.650171 Si\n0.350899 0.812672 0.424288 Si\n0.649101 0.187328 0.424288 Si\n0.350899 0.187328 0.575712 Si\n0.649101 0.812672 0.575712 Si\n0.649101 0.187328 0.575712 Si\n0.350899 0.812672 0.575712 Si\n0.649101 0.812672 0.424288 Si\n0.350899 0.187328 0.424288 Si\n0.398124 0.696533 0.306992 Si\n0.601876 0.303467 0.306992 Si\n0.398124 0.303467 0.693008 Si\n0.601876 0.696533 0.693008 Si\n0.601876 0.303467 0.693008 Si\n0.398124 0.696533 0.693008 Si\n0.601876 0.696533 0.306992 Si\n0.398124 0.303467 0.306992 Si\n0.299599 0.500000 0.133369 Si\n0.700401 0.500000 0.133369 Si\n0.299599 0.500000 0.866631 Si\n0.700401 0.500000 0.866631 Si\n0.390983 0.500000 0.280093 Si\n0.609017 0.500000 0.280093 Si\n0.390983 0.500000 0.719907 Si\n0.609017 0.500000 0.719907 Si\n0.107508 0.000000 0.358130 Si\n0.892492 0.000000 0.358130 Si\n0.107508 0.000000 0.641870 Si\n0.892492 0.000000 0.641870 Si\n0.139733 0.798697 0.421835 Si\n0.860267 0.201303 0.421835 Si\n0.139733 0.201303 0.578164 Si\n0.860267 0.798697 0.578164 Si\n0.860267 0.201303 0.578164 Si\n0.139733 0.798697 0.578164 Si\n0.860267 0.798697 0.421835 Si\n0.139733 0.201303 0.421835 Si\n0.103664 0.701540 0.273208 Si\n0.896336 0.298460 0.273208 Si\n0.103664 0.298460 0.726792 Si\n0.896336 0.701540 0.726792 Si\n0.896336 0.298460 0.726792 Si\n0.103664 0.701540 0.726792 Si\n0.896336 0.701540 0.273208 Si\n0.103664 0.298460 0.273208 Si\n0.108515 0.500000 0.222175 Si\n0.891485 0.500000 0.222175 Si\n0.108515 0.500000 0.777825 Si\n0.891485 0.500000 0.777825 Si\n0.255889 0.906106 0.186217 O\n0.744111 0.093894 0.186217 O\n0.255889 0.093894 0.813783 O\n0.744111 0.906106 0.813783 O\n0.744111 0.093894 0.813783 O\n0.255889 0.906106 0.813783 O\n0.744111 0.906106 0.186217 O\n0.255889 0.093894 0.186217 O\n0.364132 0.000000 0.267951 O\n0.635868 0.000000 0.267951 O\n0.364132 0.000000 0.732049 O\n0.635868 0.000000 0.732049 O\n0.331433 0.759172 0.128742 O\n0.668567 0.240828 0.128742 O\n0.331433 0.240828 0.871258 O\n0.668567 0.759172 0.871258 O\n0.668567 0.240828 0.871258 O\n0.331433 0.759172 0.871258 O\n0.668567 0.759172 0.128742 O\n0.331433 0.240828 0.128742 O\n0.341914 0.774546 0.264076 O\n0.658086 0.225454 0.264076 O\n0.341914 0.225454 0.735924 O\n0.658086 0.774546 0.735924 O\n0.658086 0.225454 0.735924 O\n0.341914 0.774546 0.735924 O\n0.658086 0.774546 0.264076 O\n0.341914 0.225454 0.264076 O\n0.384730 0.719056 0.000000 O\n0.615270 0.280944 0.000000 O\n0.384730 0.280944 0.000000 O\n0.615270 0.719056 0.000000 O\n0.326915 0.590121 0.087000 O\n0.673085 0.409879 0.087000 O\n0.326915 0.409879 0.913000 O\n0.673085 0.590121 0.913000 O\n0.673085 0.409879 0.913000 O\n0.326915 0.590121 0.913000 O\n0.673085 0.590121 0.087000 O\n0.326915 0.409879 0.087000 O\n0.500000 0.000000 0.361561 O\n0.500000 0.000000 0.638439 O\n0.345007 0.910122 0.384913 O\n0.654993 0.089878 0.384913 O\n0.345007 0.089878 0.615087 O\n0.654993 0.910122 0.615087 O\n0.654993 0.089878 0.615087 O\n0.345007 0.910122 0.615087 O\n0.654993 0.910122 0.384913 O\n0.345007 0.089878 0.384913 O\n0.247739 0.771707 0.427903 O\n0.752261 0.228293 0.427903 O\n0.247739 0.228293 0.572097 O\n0.752261 0.771707 0.572097 O\n0.752261 0.228293 0.572097 O\n0.247739 0.771707 0.572097 O\n0.752261 0.771707 0.427903 O\n0.247739 0.228293 0.427903 O\n0.411026 0.734454 0.385466 O\n0.588974 0.265546 0.385466 O\n0.411026 0.265546 0.614534 O\n0.588974 0.734454 0.614534 O\n0.588974 0.265546 0.614534 O\n0.411026 0.734454 0.614534 O\n0.588974 0.734454 0.385466 O\n0.411026 0.265546 0.385466 O\n0.500000 0.685972 0.271201 O\n0.500000 0.314028 0.271201 O\n0.500000 0.314028 0.728799 O\n0.500000 0.685972 0.728799 O\n0.500000 0.500000 0.300363 O\n0.500000 0.500000 0.699637 O\n0.373858 0.500000 0.197101 O\n0.626142 0.500000 0.197101 O\n0.373858 0.500000 0.802899 O\n0.626142 0.500000 0.802899 O\n0.346305 0.595899 0.309840 O\n0.653695 0.404101 0.309840 O\n0.346305 0.404101 0.690160 O\n0.653695 0.595899 0.690160 O\n0.653695 0.404101 0.690160 O\n0.346305 0.595899 0.690160 O\n0.653695 0.595899 0.309840 O\n0.346305 0.404101 0.309840 O\n0.396098 0.829770 0.500000 O\n0.603902 0.170230 0.500000 O\n0.396098 0.170230 0.500000 O\n0.603902 0.829770 0.500000 O\n0.500000 0.673102 0.101900 O\n0.500000 0.326898 0.101900 O\n0.500000 0.326898 0.898100 O\n0.500000 0.673102 0.898100 O\n0.177094 0.000000 0.290821 O\n0.822906 0.000000 0.290821 O\n0.177094 0.000000 0.709179 O\n0.822906 0.000000 0.709179 O\n0.176370 0.748430 0.217963 O\n0.823630 0.251570 0.217963 O\n0.176370 0.251570 0.782037 O\n0.823630 0.748430 0.782037 O\n0.823630 0.251570 0.782037 O\n0.176370 0.748430 0.782037 O\n0.823630 0.748430 0.217963 O\n0.176370 0.251570 0.217963 O\n0.000000 0.000000 0.331002 O\n0.000000 0.000000 0.668998 O\n0.124699 0.908346 0.405960 O\n0.875301 0.091653 0.405960 O\n0.124699 0.091653 0.594040 O\n0.875301 0.908346 0.594040 O\n0.875301 0.091653 0.594040 O\n0.124699 0.908346 0.594040 O\n0.875301 0.908346 0.405960 O\n0.124699 0.091653 0.405960 O\n0.104605 0.739070 0.354163 O\n0.895395 0.260930 0.354163 O\n0.104605 0.260930 0.645837 O\n0.895395 0.739070 0.645837 O\n0.895395 0.260930 0.645837 O\n0.104605 0.739070 0.645837 O\n0.895395 0.739070 0.354163 O\n0.104605 0.260930 0.354163 O\n0.000000 0.722182 0.243082 O\n0.000000 0.277818 0.243082 O\n0.000000 0.277818 0.756918 O\n0.000000 0.722182 0.756918 O\n0.000000 0.500000 0.192349 O\n0.000000 0.500000 0.807651 O\n0.190538 0.500000 0.160724 O\n0.809462 0.500000 0.160724 O\n0.190538 0.500000 0.839276 O\n0.809462 0.500000 0.839276 O\n0.122811 0.590401 0.271975 O\n0.877189 0.409599 0.271975 O\n0.122811 0.409599 0.728025 O\n0.877189 0.590401 0.728025 O\n0.877189 0.409599 0.728025 O\n0.122811 0.590401 0.728025 O\n0.877189 0.590401 0.271975 O\n0.122811 0.409599 0.271975 O\n0.096237 0.775697 0.500000 O\n0.903763 0.224303 0.500000 O\n0.096237 0.224303 0.500000 O\n0.903763 0.775697 0.500000 O\n",
"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7872991578818958,
"density_atomic": 0.0537413289963293,
"volume": 4019.2530410767004,
"volume_molar": 11.205790538621274,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1793.3448158800002,
"energy_per_atom": -8.302522295740742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1694.41681588,
"band_gap": 5.3649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.073000Z",
"spacegroup": 47
},
{
"id": "mp-1185515",
"created_at": "2022-09-04T14:47:39.509082Z",
"structure_string": "Lu1 Mg2 Sc1\n1.0\n0.000000 3.667248 3.667248\n3.667248 0.000000 3.667248\n3.667248 3.667248 0.000000\nLu Mg Sc\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"Sc"
],
"chemical_system": "Lu-Mg-Sc",
"density": 4.520596891072641,
"density_atomic": 0.04055170832343374,
"volume": 98.6394942500735,
"volume_molar": 14.85052297172883,
"formula_full": "Lu1 Mg2 Sc1",
"formula_reduced": "LuMg2Sc",
"formula_anonymous": "ABC2",
"energy": -14.18823672,
"energy_per_atom": -3.54705918,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.18823672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0452179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.437000Z",
"spacegroup": 225
},
{
"id": "mp-1203781",
"created_at": "2022-09-04T14:47:39.541228Z",
"structure_string": "Th4 B16 Ru16\n1.0\n-3.788055 3.788055 7.620715\n3.788055 -3.788055 7.620715\n3.788055 3.788055 -7.620715\nTh B Ru\n4 16 16\ndirect\n0.250000 0.250000 0.000000 Th\n0.750000 0.750000 0.000000 Th\n0.500000 0.000000 0.500000 Th\n0.000000 0.500000 0.500000 Th\n0.228307 0.914975 0.978652 B\n0.728307 0.749655 0.313332 B\n0.164975 0.978307 0.478652 B\n0.664975 0.186323 0.186668 B\n0.521693 0.335025 0.521348 B\n0.021693 0.500345 0.186668 B\n0.585025 0.271693 0.021348 B\n0.085025 0.063677 0.313332 B\n0.436323 0.414975 0.686668 B\n0.936323 0.249655 0.021348 B\n0.999655 0.478307 0.813332 B\n0.499655 0.686323 0.521348 B\n0.313677 0.835025 0.813332 B\n0.813677 0.000345 0.478652 B\n0.750345 0.771693 0.686668 B\n0.250345 0.563677 0.978652 B\n0.543388 0.074261 0.240403 Ru\n0.043388 0.802984 0.469127 Ru\n0.324261 0.293388 0.740403 Ru\n0.824261 0.083857 0.030873 Ru\n0.206612 0.175739 0.259597 Ru\n0.706612 0.447016 0.030873 Ru\n0.425739 0.956612 0.759597 Ru\n0.925739 0.166143 0.469127 Ru\n0.333857 0.574261 0.530873 Ru\n0.833857 0.302984 0.759597 Ru\n0.052984 0.793388 0.969127 Ru\n0.552984 0.583857 0.259597 Ru\n0.416143 0.675739 0.969127 Ru\n0.916143 0.947016 0.740403 Ru\n0.697016 0.456612 0.530873 Ru\n0.197016 0.666143 0.240403 Ru\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Th",
"B",
"Ru"
],
"chemical_system": "B-Ru-Th",
"density": 10.319293134876135,
"density_atomic": 0.0823027292622271,
"volume": 437.40955279015543,
"volume_molar": 7.317060824086019,
"formula_full": "Th4 B16 Ru16",
"formula_reduced": "Th(BRu)4",
"formula_anonymous": "AB4C4",
"energy": -304.80921564,
"energy_per_atom": -8.466922656666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.80921564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.483000Z",
"spacegroup": 142
},
{
"id": "mp-1018724",
"created_at": "2022-09-04T14:47:39.560057Z",
"structure_string": "Ho2 Cu2 Sn2\n1.0\n2.261535 -3.917093 0.000000\n2.261535 3.917093 0.000000\n0.000000 0.000000 7.300757\nHo Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Cu",
"Sn"
],
"chemical_system": "Cu-Ho-Sn",
"density": 8.91408174524826,
"density_atomic": 0.046385918979684575,
"volume": 129.34959858460047,
"volume_molar": 12.982691498766016,
"formula_full": "Ho2 Cu2 Sn2",
"formula_reduced": "HoCuSn",
"formula_anonymous": "ABC",
"energy": -28.68186655,
"energy_per_atom": -4.7803110916666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.68186655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.701000Z",
"spacegroup": 194
},
{
"id": "mp-1037608",
"created_at": "2022-09-04T14:47:39.615356Z",
"structure_string": "Sr1 Mg30 Zn1 O32\n1.0\n8.603901 0.000000 0.000000\n0.000000 8.603901 0.000000\n0.000000 0.000000 8.606959\nSr Mg Zn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245126 0.245126 0.000000 Mg\n0.245126 0.754874 0.000000 Mg\n0.754874 0.245126 0.000000 Mg\n0.754874 0.754874 0.000000 Mg\n0.249712 0.249712 0.500000 Mg\n0.249712 0.750288 0.500000 Mg\n0.750288 0.249712 0.500000 Mg\n0.750288 0.750288 0.500000 Mg\n0.000000 0.249711 0.250194 Mg\n0.000000 0.750289 0.250194 Mg\n0.500000 0.245100 0.254744 Mg\n0.500000 0.754900 0.254744 Mg\n0.000000 0.249711 0.749806 Mg\n0.000000 0.750289 0.749806 Mg\n0.500000 0.245100 0.745256 Mg\n0.500000 0.754900 0.745256 Mg\n0.249711 0.000000 0.250194 Mg\n0.245100 0.500000 0.254744 Mg\n0.750289 0.000000 0.250194 Mg\n0.754900 0.500000 0.254744 Mg\n0.249711 0.000000 0.749806 Mg\n0.245100 0.500000 0.745256 Mg\n0.750289 0.000000 0.749806 Mg\n0.754900 0.500000 0.745256 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.254158 O\n0.000000 0.500000 0.253609 O\n0.500000 0.000000 0.253609 O\n0.500000 0.500000 0.270224 O\n0.000000 0.000000 0.745842 O\n0.000000 0.500000 0.746391 O\n0.500000 0.000000 0.746391 O\n0.500000 0.500000 0.729776 O\n0.250207 0.250207 0.249321 O\n0.250207 0.749793 0.249321 O\n0.749793 0.250207 0.249321 O\n0.749793 0.749793 0.249321 O\n0.250207 0.250207 0.750679 O\n0.250207 0.749793 0.750679 O\n0.749793 0.250207 0.750679 O\n0.749793 0.749793 0.750679 O\n0.000000 0.249767 0.000000 O\n0.000000 0.750233 0.000000 O\n0.500000 0.229902 0.000000 O\n0.500000 0.770098 0.000000 O\n0.000000 0.249557 0.500000 O\n0.000000 0.750443 0.500000 O\n0.500000 0.246551 0.500000 O\n0.500000 0.753449 0.500000 O\n0.249767 0.000000 0.000000 O\n0.229902 0.500000 0.000000 O\n0.750233 0.000000 0.000000 O\n0.770098 0.500000 0.000000 O\n0.249557 0.000000 0.500000 O\n0.246551 0.500000 0.500000 O\n0.750443 0.000000 0.500000 O\n0.753449 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Sr-Zn",
"density": 3.633466078428718,
"density_atomic": 0.10044756902521909,
"volume": 637.1483214684041,
"volume_molar": 5.995307620125718,
"formula_full": "Sr1 Mg30 Zn1 O32",
"formula_reduced": "SrMg30ZnO32",
"formula_anonymous": "ABC30D32",
"energy": -399.59001385,
"energy_per_atom": -6.24359396640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.60601385,
"band_gap": 3.9799,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.165000Z",
"spacegroup": 123
},
{
"id": "mp-752884",
"created_at": "2022-09-04T14:47:39.771664Z",
"structure_string": "Li10 Co2 O2 F10\n1.0\n-0.000674 -2.060155 -2.060315\n12.566907 -2.054721 2.059136\n-0.001099 -4.116984 4.117294\nLi Co O F\n10 2 2 10\ndirect\n0.000000 0.666666 0.166666 Li\n0.000000 0.666666 0.666666 Li\n0.000089 0.993094 0.503816 Li\n0.000083 0.993091 0.003126 Li\n0.999916 0.340243 0.330207 Li\n0.999910 0.340240 0.829517 Li\n0.499988 0.505921 0.997035 Li\n0.499987 0.505834 0.497094 Li\n0.500013 0.827499 0.836240 Li\n0.500012 0.827412 0.336299 Li\n0.500000 0.166667 0.166666 Co\n0.500000 0.166667 0.666666 Co\n0.999953 0.166684 0.416985 O\n0.000047 0.166650 0.916347 O\n0.500000 0.666663 0.916670 F\n0.500000 0.666669 0.416663 F\n0.500277 0.988147 0.755912 F\n0.500235 0.988405 0.256120 F\n0.499765 0.344929 0.077213 F\n0.499723 0.345187 0.577421 F\n0.000004 0.505102 0.247378 F\n0.000004 0.505107 0.747518 F\n0.999995 0.828232 0.085955 F\n0.999995 0.828226 0.585815 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.1875568186184013,
"density_atomic": 0.11256972490956746,
"volume": 213.2011961411501,
"volume_molar": 5.3496983890098955,
"formula_full": "Li10 Co2 O2 F10",
"formula_reduced": "Li5CoOF5",
"formula_anonymous": "ABC5D5",
"energy": -129.951514,
"energy_per_atom": -5.414646416666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.68151400000002,
"band_gap": 0.0690999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0064833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.724000Z",
"spacegroup": 123
},
{
"id": "mp-1102935",
"created_at": "2022-09-04T14:47:39.842235Z",
"structure_string": "Ho4 Si4 Pt4\n1.0\n4.308031 0.000000 0.000000\n0.000000 6.974854 0.000000\n0.000000 0.000000 7.418374\nHo Si Pt\n4 4 4\ndirect\n0.250000 0.495192 0.702121 Ho\n0.250000 0.995192 0.797879 Ho\n0.750000 0.504808 0.297879 Ho\n0.750000 0.004808 0.202121 Ho\n0.250000 0.811856 0.410120 Si\n0.250000 0.311856 0.089880 Si\n0.750000 0.188144 0.589880 Si\n0.750000 0.688144 0.910120 Si\n0.250000 0.198096 0.417563 Pt\n0.250000 0.698096 0.082437 Pt\n0.750000 0.801904 0.582437 Pt\n0.750000 0.301904 0.917563 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Pt"
],
"chemical_system": "Ho-Pt-Si",
"density": 11.564579991237158,
"density_atomic": 0.05383423926471574,
"volume": 222.90646554868454,
"volume_molar": 11.186450932068906,
"formula_full": "Ho4 Si4 Pt4",
"formula_reduced": "HoSiPt",
"formula_anonymous": "ABC",
"energy": -78.69253023,
"energy_per_atom": -6.5577108525000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.69253023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.793000Z",
"spacegroup": 62
},
{
"id": "mp-1056985",
"created_at": "2022-09-04T14:47:39.849016Z",
"structure_string": "Ti1 Pd1\n1.0\n2.841523 0.000000 0.000000\n0.000000 2.841523 0.000000\n0.000000 0.000000 3.871703\nTi Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ti",
"Pd"
],
"chemical_system": "Pd-Ti",
"density": 8.195473412020693,
"density_atomic": 0.06397725602167634,
"volume": 31.261109406167307,
"volume_molar": 9.412940057884978,
"formula_full": "Ti1 Pd1",
"formula_reduced": "TiPd",
"formula_anonymous": "AB",
"energy": -14.13966068,
"energy_per_atom": -7.06983034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.13966068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.146000Z",
"spacegroup": 123
},
{
"id": "mp-1208515",
"created_at": "2022-09-04T14:47:39.367248Z",
"structure_string": "Tb4 Be4 Si2 O14\n1.0\n7.356440 0.000000 0.000000\n0.000000 7.356440 0.000000\n0.000000 0.000000 4.801987\nTb Be Si O\n4 4 2 14\ndirect\n0.159235 0.340765 0.508713 Tb\n0.840765 0.659235 0.508713 Tb\n0.659235 0.159235 0.491287 Tb\n0.340765 0.840765 0.491287 Tb\n0.635904 0.864096 0.959579 Be\n0.364096 0.135904 0.959579 Be\n0.135904 0.635904 0.040421 Be\n0.864096 0.364096 0.040421 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.183192 O\n0.500000 0.000000 0.816808 O\n0.640629 0.859371 0.289404 O\n0.359371 0.140629 0.289404 O\n0.140629 0.640629 0.710596 O\n0.859371 0.359371 0.710596 O\n0.080002 0.836683 0.198554 O\n0.919998 0.163317 0.198554 O\n0.163317 0.080002 0.801446 O\n0.419998 0.336683 0.801446 O\n0.836683 0.919998 0.801446 O\n0.580002 0.663317 0.801446 O\n0.336683 0.580002 0.198554 O\n0.663317 0.419998 0.198554 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tb",
"Be",
"Si",
"O"
],
"chemical_system": "Be-O-Si-Tb",
"density": 6.082608394049227,
"density_atomic": 0.09235382077903422,
"volume": 259.870136368504,
"volume_molar": 6.520727252214693,
"formula_full": "Tb4 Be4 Si2 O14",
"formula_reduced": "Tb2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -199.57584468,
"energy_per_atom": -8.315660195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.95784468,
"band_gap": 5.1182,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.406000Z",
"spacegroup": 113
},
{
"id": "mp-1229225",
"created_at": "2022-09-04T14:47:39.407383Z",
"structure_string": "Ag10 B2 S8\n1.0\n0.000000 5.795921 5.795921\n5.795921 0.000000 5.795921\n5.795921 5.795921 0.000000\nAg B S\n10 2 8\ndirect\n0.221330 0.221330 0.778670 Ag\n0.778670 0.778670 0.221330 Ag\n0.221330 0.778670 0.221330 Ag\n0.778670 0.221330 0.778670 Ag\n0.778670 0.221330 0.221330 Ag\n0.221330 0.778670 0.778670 Ag\n0.508442 0.163853 0.163853 Ag\n0.163853 0.508442 0.163853 Ag\n0.163853 0.163853 0.508442 Ag\n0.163853 0.163853 0.163853 Ag\n0.750000 0.750000 0.750000 B\n0.500000 0.500000 0.500000 B\n0.452617 0.849128 0.849128 S\n0.849128 0.452617 0.849128 S\n0.849128 0.849128 0.452617 S\n0.849128 0.849128 0.849128 S\n0.796796 0.401068 0.401068 S\n0.401068 0.796796 0.401068 S\n0.401068 0.401068 0.796796 S\n0.401068 0.401068 0.401068 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"B",
"S"
],
"chemical_system": "Ag-B-S",
"density": 5.78595760142882,
"density_atomic": 0.051360900336724025,
"volume": 389.401273515052,
"volume_molar": 11.725146406154517,
"formula_full": "Ag10 B2 S8",
"formula_reduced": "Ag5BS4",
"formula_anonymous": "AB4C5",
"energy": -76.98914872,
"energy_per_atom": -3.8494574360000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.96514872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8500819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.556000Z",
"spacegroup": 216
}
]
}