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=78",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=76",
"results": [
{
"id": "mp-984711",
"created_at": "2022-09-04T14:46:28.106276Z",
"structure_string": "Cr3 Cu1\n1.0\n3.601918 0.000000 0.000000\n0.000000 3.601918 0.000000\n0.000000 0.000000 3.601918\nCr Cu\n3 1\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"Cu"
],
"chemical_system": "Cr-Cu",
"density": 7.800995307024015,
"density_atomic": 0.08559699659366736,
"volume": 46.73061157727499,
"volume_molar": 7.03545801798089,
"formula_full": "Cr3 Cu1",
"formula_reduced": "Cr3Cu",
"formula_anonymous": "AB3",
"energy": -31.88296187,
"energy_per_atom": -7.9707404675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.88296187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.273000Z",
"spacegroup": 221
},
{
"id": "mp-1214980",
"created_at": "2022-09-04T14:46:27.934673Z",
"structure_string": "Al44 Co24 Si24\n1.0\n21.272190 0.000000 0.000000\n0.000000 8.045624 0.000000\n0.000000 4.009617 7.262442\nAl Co Si\n44 24 24\ndirect\n0.770891 0.843457 0.558121 Al\n0.229109 0.156543 0.441879 Al\n0.270891 0.156543 0.941879 Al\n0.729109 0.843457 0.058121 Al\n0.202176 0.961999 0.811522 Al\n0.797824 0.038001 0.188478 Al\n0.702176 0.038001 0.688478 Al\n0.297824 0.961999 0.311522 Al\n0.467362 0.598481 0.557580 Al\n0.532638 0.401519 0.442420 Al\n0.967362 0.401519 0.942420 Al\n0.032638 0.598481 0.057580 Al\n0.203046 0.473216 0.815225 Al\n0.796954 0.526784 0.184775 Al\n0.703046 0.526784 0.684775 Al\n0.296954 0.473216 0.315225 Al\n0.937697 0.772805 0.694808 Al\n0.062303 0.227195 0.305192 Al\n0.437697 0.227195 0.805192 Al\n0.562303 0.772805 0.194808 Al\n0.333670 0.586094 0.604734 Al\n0.666330 0.413906 0.395266 Al\n0.833670 0.413906 0.895266 Al\n0.166330 0.586094 0.104734 Al\n0.280599 0.655458 0.930659 Al\n0.719401 0.344542 0.069341 Al\n0.780599 0.344542 0.569341 Al\n0.219401 0.655458 0.430659 Al\n0.963427 0.910051 0.934220 Al\n0.036573 0.089949 0.065780 Al\n0.463427 0.089949 0.565780 Al\n0.536573 0.910051 0.434220 Al\n0.119246 0.234652 0.784717 Al\n0.880754 0.765348 0.215283 Al\n0.619246 0.765348 0.715283 Al\n0.380754 0.234652 0.284717 Al\n0.115733 0.741101 0.763896 Al\n0.884267 0.258899 0.236104 Al\n0.615733 0.258899 0.736104 Al\n0.384267 0.741101 0.263896 Al\n0.434427 0.716082 0.806878 Al\n0.565573 0.283918 0.193122 Al\n0.934427 0.283918 0.693122 Al\n0.065573 0.716082 0.306878 Al\n0.088844 0.889289 0.963585 Co\n0.911156 0.110711 0.036415 Co\n0.588844 0.110711 0.536415 Co\n0.411156 0.889289 0.463585 Co\n0.088041 0.397370 0.964840 Co\n0.911959 0.602630 0.035160 Co\n0.588041 0.602630 0.535160 Co\n0.411959 0.397370 0.464840 Co\n0.958338 0.625871 0.499941 Co\n0.041662 0.374129 0.500059 Co\n0.458338 0.374129 0.000059 Co\n0.541662 0.625871 0.999941 Co\n0.228970 0.811228 0.619502 Co\n0.771030 0.188772 0.380498 Co\n0.728970 0.188772 0.880498 Co\n0.271030 0.811228 0.119502 Co\n0.226311 0.311729 0.629641 Co\n0.773689 0.688271 0.370359 Co\n0.726311 0.688271 0.870359 Co\n0.273689 0.311729 0.129641 Co\n0.456900 0.880814 0.989290 Co\n0.543100 0.119186 0.010710 Co\n0.956900 0.119186 0.510710 Co\n0.043100 0.880814 0.489290 Co\n0.356199 0.402039 0.935869 Si\n0.643801 0.597961 0.064131 Si\n0.856199 0.597961 0.564131 Si\n0.143801 0.402039 0.435869 Si\n0.329889 0.908514 0.633369 Si\n0.670111 0.091486 0.366631 Si\n0.829889 0.091486 0.866631 Si\n0.170111 0.908514 0.133369 Si\n0.354610 0.918678 0.923037 Si\n0.645390 0.081322 0.076963 Si\n0.854610 0.081322 0.576963 Si\n0.145390 0.918678 0.423037 Si\n0.829555 0.777930 0.856679 Si\n0.170445 0.222070 0.143321 Si\n0.329555 0.222070 0.643321 Si\n0.670445 0.777930 0.356679 Si\n0.953435 0.961255 0.324433 Si\n0.046565 0.038745 0.675567 Si\n0.453435 0.038745 0.175567 Si\n0.546565 0.961255 0.824433 Si\n0.045955 0.535990 0.675212 Si\n0.954045 0.464010 0.324788 Si\n0.545955 0.464010 0.824788 Si\n0.454045 0.535990 0.175212 Si\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Al",
"Co",
"Si"
],
"chemical_system": "Al-Co-Si",
"density": 4.3761295480152,
"density_atomic": 0.07401729581655443,
"volume": 1242.9527313185579,
"volume_molar": 8.136126419594365,
"formula_full": "Al44 Co24 Si24",
"formula_reduced": "Al11(CoSi)6",
"formula_anonymous": "A6B6C11",
"energy": -503.3866689899999,
"energy_per_atom": -5.471594228152173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.0906689899999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0480111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.172000Z",
"spacegroup": 14
},
{
"id": "mp-1097442",
"created_at": "2022-09-04T14:46:27.946417Z",
"structure_string": "Li2 Ag1 As1\n1.0\n-5.073136 5.448934 7.698838\n5.073136 -5.448934 7.698838\n5.073136 5.448934 -7.698838\nLi Ag As\n2 1 1\ndirect\n0.000000 0.247668 0.247668 Li\n0.000000 0.752332 0.752332 Li\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ag",
"As"
],
"chemical_system": "Ag-As-Li",
"density": 0.38363477284175157,
"density_atomic": 0.004698797902458907,
"volume": 851.2815581846535,
"volume_molar": 128.16343424450287,
"formula_full": "Li2 Ag1 As1",
"formula_reduced": "Li2AgAs",
"formula_anonymous": "ABC2",
"energy": -8.13284628,
"energy_per_atom": -2.03321157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.13284628,
"band_gap": 0.9152999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.367000Z",
"spacegroup": 71
},
{
"id": "mp-1100544",
"created_at": "2022-09-04T14:46:27.948582Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.049870 0.000000 0.000000\n0.320002 6.051627 0.000000\n0.641217 0.982999 9.726359\nLi Mn O\n9 7 16\ndirect\n0.621836 0.692377 0.246640 Li\n0.378164 0.307623 0.753360 Li\n0.129061 0.933954 0.248000 Li\n0.129964 0.440817 0.246642 Li\n0.870939 0.066046 0.752000 Li\n0.621235 0.182478 0.244476 Li\n0.378765 0.817522 0.755524 Li\n0.870036 0.559183 0.753358 Li\n0.500000 0.000000 0.000000 Li\n0.000683 0.758833 0.999348 Mn\n0.999317 0.241167 0.000652 Mn\n0.750041 0.375358 0.499637 Mn\n0.249959 0.624642 0.500363 Mn\n0.750163 0.874874 0.499981 Mn\n0.500000 0.500000 0.000000 Mn\n0.249837 0.125126 0.500019 Mn\n0.838372 0.971005 0.115583 O\n0.552630 0.579612 0.616701 O\n0.316125 0.250279 0.105187 O\n0.307380 0.707421 0.113197 O\n0.053625 0.329819 0.616772 O\n0.807126 0.465501 0.111055 O\n0.552863 0.078277 0.618535 O\n0.052302 0.829372 0.616949 O\n0.447370 0.420388 0.383299 O\n0.161628 0.028995 0.884417 O\n0.946375 0.670181 0.383228 O\n0.947698 0.170628 0.383051 O\n0.683875 0.749721 0.894813 O\n0.447137 0.921723 0.381465 O\n0.192874 0.534499 0.888945 O\n0.692620 0.292579 0.886803 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9275132865469775,
"density_atomic": 0.10765825420894486,
"volume": 297.23684667869395,
"volume_molar": 5.593756655492605,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.79356309,
"energy_per_atom": -7.1497988465625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.12556309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0005171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.164000Z",
"spacegroup": 2
},
{
"id": "mp-1045833",
"created_at": "2022-09-04T14:46:27.987415Z",
"structure_string": "Mn9 O13\n1.0\n1.538272 5.129554 0.000000\n-1.538272 5.129554 0.000000\n0.000000 2.282190 16.948287\nMn O\n9 13\ndirect\n0.500000 0.500000 0.500000 Mn\n0.353435 0.353435 0.042483 Mn\n0.646565 0.646565 0.957517 Mn\n0.249862 0.249862 0.417465 Mn\n0.750138 0.750138 0.582535 Mn\n0.063332 0.063332 0.124407 Mn\n0.936668 0.936668 0.875593 Mn\n0.008648 0.008648 0.324268 Mn\n0.991352 0.991352 0.675732 Mn\n0.000000 0.000000 0.000000 O\n0.110338 0.110338 0.221871 O\n0.889662 0.889662 0.778129 O\n0.705016 0.705016 0.067362 O\n0.294984 0.294984 0.932638 O\n0.443620 0.443620 0.134195 O\n0.556380 0.556380 0.865805 O\n0.384709 0.384709 0.329266 O\n0.615291 0.615291 0.670734 O\n0.615402 0.615402 0.389129 O\n0.384598 0.384598 0.610871 O\n0.862856 0.862856 0.472440 O\n0.137144 0.137144 0.527560 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.361003645566057,
"density_atomic": 0.08225345218948177,
"volume": 267.4659775898533,
"volume_molar": 7.3214443888959195,
"formula_full": "Mn9 O13",
"formula_reduced": "Mn9O13",
"formula_anonymous": "A9B13",
"energy": -186.32531153,
"energy_per_atom": -8.469332342272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.38231153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9998868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.937000Z",
"spacegroup": 12
},
{
"id": "mp-1105310",
"created_at": "2022-09-04T14:46:27.990176Z",
"structure_string": "Ti3 Cr3 B6 Ir6\n1.0\n-3.193684 0.000000 0.000000\n0.000000 0.000000 -8.584162\n0.000000 -7.435289 4.292081\nTi Cr B Ir\n3 3 6 6\ndirect\n0.000000 0.589546 0.000000 Ti\n0.000000 0.410327 0.410350 Ti\n0.000000 0.999977 0.589650 Ti\n0.000000 0.830406 0.829683 Cr\n0.000000 0.000724 0.170317 Cr\n0.000000 0.169573 0.000000 Cr\n0.500000 0.999734 0.000000 B\n0.500000 0.797281 0.000000 B\n0.500000 0.202837 0.202786 B\n0.500000 0.000052 0.797214 B\n0.000000 0.333485 0.666950 B\n0.000000 0.666535 0.333050 B\n0.500000 0.538501 0.723294 Ir\n0.500000 0.184789 0.461688 Ir\n0.500000 0.276593 0.815362 Ir\n0.500000 0.815207 0.276706 Ir\n0.500000 0.723101 0.538312 Ir\n0.500000 0.461231 0.184638 Ir\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"B",
"Ir"
],
"chemical_system": "B-Cr-Ir-Ti",
"density": 12.364134667169148,
"density_atomic": 0.08830490017121667,
"volume": 203.83919765606814,
"volume_molar": 6.819713003835025,
"formula_full": "Ti3 Cr3 B6 Ir6",
"formula_reduced": "TiCr(BIr)2",
"formula_anonymous": "ABC2D2",
"energy": -157.02925669999996,
"energy_per_atom": -8.723847594444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.02925669999996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.792528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.762000Z",
"spacegroup": 189
},
{
"id": "mp-733929",
"created_at": "2022-09-04T14:46:27.992043Z",
"structure_string": "P4 H8 Pb2 O16\n1.0\n5.972666 0.000000 0.000000\n-0.803104 8.280048 0.000000\n-2.915748 -2.525507 7.470818\nP H Pb O\n4 8 2 16\ndirect\n0.685525 0.221310 0.808735 P\n0.314475 0.778690 0.191265 P\n0.019689 0.751257 0.664096 P\n0.980311 0.248743 0.335904 P\n0.782990 0.749084 0.388114 H\n0.217010 0.250916 0.611886 H\n0.790373 0.493413 0.552848 H\n0.209627 0.506587 0.447152 H\n0.806408 0.168959 0.586250 H\n0.193592 0.831041 0.413750 H\n0.553525 0.454920 0.779850 H\n0.446475 0.545080 0.220150 H\n0.698811 0.839292 0.947306 Pb\n0.301189 0.160708 0.052694 Pb\n0.955202 0.784929 0.474665 O\n0.044798 0.215071 0.525335 O\n0.255445 0.689677 0.700538 O\n0.744555 0.310323 0.299462 O\n0.002666 0.907079 0.801477 O\n0.997334 0.092921 0.198523 O\n0.551106 0.081744 0.851221 O\n0.448894 0.918256 0.148779 O\n0.794290 0.606231 0.632098 O\n0.205710 0.393769 0.367902 O\n0.650630 0.165431 0.604891 O\n0.349370 0.834569 0.395109 O\n0.946077 0.300261 0.929934 O\n0.053923 0.699739 0.070066 O\n0.498739 0.354613 0.806611 O\n0.501261 0.645387 0.193389 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"P",
"H",
"Pb",
"O"
],
"chemical_system": "H-O-P-Pb",
"density": 3.6061447549758165,
"density_atomic": 0.08119924941277512,
"volume": 369.4615432649564,
"volume_molar": 7.416498063161326,
"formula_full": "P4 H8 Pb2 O16",
"formula_reduced": "P2H4PbO8",
"formula_anonymous": "AB2C4D8",
"energy": -194.47131718,
"energy_per_atom": -6.482377239333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.47931718,
"band_gap": 4.3018,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.505000Z",
"spacegroup": 2
},
{
"id": "mp-4633",
"created_at": "2022-09-04T14:46:27.992559Z",
"structure_string": "Yb1 Si2 Pd2\n1.0\n-2.112019 2.112019 4.909547\n2.112019 -2.112019 4.909547\n2.112019 2.112019 -4.909547\nYb Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.620175 0.620175 0.000000 Si\n0.379825 0.379825 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Yb",
"density": 8.379621836745386,
"density_atomic": 0.05707855228682831,
"volume": 87.59857774377753,
"volume_molar": 10.550619310976632,
"formula_full": "Yb1 Si2 Pd2",
"formula_reduced": "Yb(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -26.80176857,
"energy_per_atom": -5.360353714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.94376857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000223,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.366000Z",
"spacegroup": 139
},
{
"id": "mp-1214775",
"created_at": "2022-09-04T14:46:27.997090Z",
"structure_string": "Au2 Br4\n1.0\n4.653933 0.000000 0.000000\n0.000000 4.653933 0.000000\n0.000000 0.000000 10.824467\nAu Br\n2 4\ndirect\n0.000000 0.000000 0.750000 Au\n0.000000 0.000000 0.250000 Au\n0.000000 0.500000 0.853768 Br\n0.500000 0.000000 0.353768 Br\n0.500000 0.000000 0.646232 Br\n0.000000 0.500000 0.146232 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Au",
"Br"
],
"chemical_system": "Au-Br",
"density": 5.0538949344254,
"density_atomic": 0.02559201468074243,
"volume": 234.44813059266104,
"volume_molar": 23.531327389131118,
"formula_full": "Au2 Br4",
"formula_reduced": "AuBr2",
"formula_anonymous": "AB2",
"energy": -15.12193924,
"energy_per_atom": -2.5203232066666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.98593924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.710000Z",
"spacegroup": 131
},
{
"id": "mp-1174229",
"created_at": "2022-09-04T14:46:27.961138Z",
"structure_string": "Li7 Co5 O12\n1.0\n5.072750 0.000000 0.000000\n-1.710782 5.518517 0.000000\n-0.771163 -1.677141 7.420062\nLi Co O\n7 5 12\ndirect\n0.508626 0.088517 0.840104 Li\n0.496972 0.582261 0.837980 Li\n0.497087 0.249605 0.500970 Li\n0.502913 0.750395 0.499030 Li\n0.503028 0.417739 0.162020 Li\n0.491374 0.911483 0.159896 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.002139 0.170911 0.675029 Co\n0.000365 0.664472 0.672395 Co\n0.999635 0.335528 0.327605 Co\n0.997861 0.829089 0.324971 Co\n0.219190 0.804124 0.914873 O\n0.224893 0.266064 0.910320 O\n0.212358 0.950246 0.574106 O\n0.231108 0.443827 0.588277 O\n0.224235 0.105958 0.237410 O\n0.232251 0.629226 0.262455 O\n0.767749 0.370774 0.737545 O\n0.775765 0.894042 0.762590 O\n0.768892 0.556173 0.411723 O\n0.787642 0.049754 0.425894 O\n0.775107 0.733936 0.089680 O\n0.780810 0.195876 0.085127 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.2788687671605965,
"density_atomic": 0.11554146325387195,
"volume": 207.71763940072594,
"volume_molar": 5.212103595025391,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -149.13484092,
"energy_per_atom": -6.2139517049999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.70084092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0314238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.495000Z",
"spacegroup": 2
},
{
"id": "mp-1519241",
"created_at": "2022-09-04T14:46:28.628936Z",
"structure_string": "Ba4 Ca4 La4 Bi4 O24\n1.0\n8.623733 0.000000 0.000000\n0.000000 8.647707 0.000000\n0.000000 0.000000 8.589189\nBa Ca La Bi O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.250000 Ca\n0.750000 0.250000 0.750000 Ca\n0.250000 0.750000 0.750000 Ca\n-0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 -0.000000 -0.000000 La\n-0.000000 0.500000 -0.000000 La\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.990505 0.224675 0.286581 O\n0.009495 0.775325 0.286581 O\n0.009495 0.224675 0.713419 O\n0.990505 0.775325 0.713419 O\n0.288667 0.989438 0.190152 O\n0.288667 0.010562 0.809848 O\n0.711333 0.010562 0.190152 O\n0.711333 0.989438 0.809848 O\n0.201350 0.306240 0.988765 O\n0.798650 0.306240 0.011235 O\n0.201350 0.693760 0.011235 O\n0.798650 0.693760 0.988765 O\n0.509495 0.275325 0.213419 O\n0.490505 0.724675 0.213419 O\n0.490505 0.275325 0.786581 O\n0.509495 0.724675 0.786581 O\n0.211333 0.510562 0.309848 O\n0.211333 0.489438 0.690152 O\n0.788667 0.489438 0.309848 O\n0.788667 0.510562 0.690152 O\n0.298650 0.193760 0.511235 O\n0.701350 0.193760 0.488765 O\n0.298650 0.806240 0.488765 O\n0.701350 0.806240 0.511235 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-La-O",
"density": 6.44248055399735,
"density_atomic": 0.06244699775217094,
"volume": 640.5432036740216,
"volume_molar": 9.643603338465768,
"formula_full": "Ba4 Ca4 La4 Bi4 O24",
"formula_reduced": "BaCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -280.91554916,
"energy_per_atom": -7.022888729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.42754916,
"band_gap": 1.9504,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.296000Z",
"spacegroup": 48
},
{
"id": "mp-21505",
"created_at": "2022-09-04T14:46:28.644009Z",
"structure_string": "Y3 Ag3 Pb3\n1.0\n3.790880 -6.565998 0.000000\n3.790880 6.565998 0.000000\n0.000000 0.000000 4.560536\nY Ag Pb\n3 3 3\ndirect\n0.574121 0.000000 0.500000 Y\n0.425879 0.425879 0.500000 Y\n0.000000 0.574121 0.500000 Y\n0.247488 0.000000 0.000000 Ag\n0.752512 0.752512 0.000000 Ag\n0.000000 0.247488 0.000000 Ag\n0.000000 0.000000 0.500000 Pb\n0.333333 0.666667 0.000000 Pb\n0.666667 0.333333 0.000000 Pb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Y",
"Ag",
"Pb"
],
"chemical_system": "Ag-Pb-Y",
"density": 8.864151157501434,
"density_atomic": 0.039642026021353076,
"volume": 227.03178680000292,
"volume_molar": 15.191304190043642,
"formula_full": "Y3 Ag3 Pb3",
"formula_reduced": "YAgPb",
"formula_anonymous": "ABC",
"energy": -42.70161095,
"energy_per_atom": -4.7446234388888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.70161095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.357000Z",
"spacegroup": 189
}
]
}