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=is_stable&page=12158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12156",
"results": [
{
"id": "mp-1029474",
"created_at": "2022-09-04T14:47:31.351193Z",
"structure_string": "Ca28 Si4 N24\n1.0\n6.175974 0.000000 0.000000\n0.000000 10.816288 0.000000\n0.000000 0.000000 12.996187\nCa Si N\n28 4 24\ndirect\n0.735323 0.038444 0.979738 Ca\n0.764677 0.461556 0.479738 Ca\n0.764677 0.538444 0.020262 Ca\n0.735323 0.961556 0.520262 Ca\n0.264677 0.961556 0.020262 Ca\n0.235323 0.538444 0.520262 Ca\n0.235323 0.461556 0.979738 Ca\n0.264677 0.038444 0.479738 Ca\n0.856098 0.225562 0.625342 Ca\n0.643902 0.274438 0.125342 Ca\n0.643902 0.725562 0.374658 Ca\n0.856098 0.774438 0.874658 Ca\n0.143902 0.774438 0.374658 Ca\n0.356098 0.725562 0.874658 Ca\n0.356098 0.274438 0.625342 Ca\n0.143902 0.225562 0.125342 Ca\n0.611718 0.294297 0.878495 Ca\n0.888282 0.205703 0.378495 Ca\n0.888282 0.794297 0.121505 Ca\n0.611718 0.705703 0.621505 Ca\n0.388282 0.705703 0.121505 Ca\n0.111718 0.794297 0.621505 Ca\n0.111718 0.205703 0.878495 Ca\n0.388282 0.294297 0.378495 Ca\n0.443055 0.000000 0.750000 Ca\n0.056945 0.500000 0.250000 Ca\n0.556945 0.000000 0.250000 Ca\n0.943055 0.500000 0.750000 Ca\n0.932911 0.000000 0.750000 Si\n0.567089 0.500000 0.250000 Si\n0.067089 0.000000 0.250000 Si\n0.432911 0.500000 0.750000 Si\n0.763532 0.126114 0.790905 N\n0.736468 0.373886 0.290905 N\n0.736468 0.626114 0.209095 N\n0.763532 0.873886 0.709095 N\n0.236468 0.873886 0.209095 N\n0.263532 0.626114 0.709095 N\n0.263532 0.373886 0.790905 N\n0.236468 0.126114 0.290905 N\n0.592198 0.166554 0.503273 N\n0.907802 0.333446 0.003273 N\n0.907802 0.666554 0.496727 N\n0.592198 0.833446 0.996727 N\n0.407802 0.833446 0.496727 N\n0.092198 0.666554 0.996727 N\n0.092198 0.333446 0.503273 N\n0.407802 0.166554 0.003273 N\n0.600200 0.454611 0.644947 N\n0.899800 0.045389 0.144947 N\n0.899800 0.954611 0.355053 N\n0.600200 0.545389 0.855053 N\n0.399800 0.545389 0.355053 N\n0.100200 0.954611 0.855053 N\n0.100200 0.045389 0.644947 N\n0.399800 0.454611 0.144947 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Si",
"N"
],
"chemical_system": "Ca-N-Si",
"density": 3.004270533805523,
"density_atomic": 0.06450425650417187,
"volume": 868.1597623930159,
"volume_molar": 9.336036234462313,
"formula_full": "Ca28 Si4 N24",
"formula_reduced": "Ca7SiN6",
"formula_anonymous": "AB6C7",
"energy": -340.9292539,
"energy_per_atom": -6.088022391071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.2652539,
"band_gap": 2.0527999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.742000Z",
"spacegroup": 60
},
{
"id": "mp-1225871",
"created_at": "2022-09-04T14:47:31.630325Z",
"structure_string": "Cu8 Ge4 S12\n1.0\n0.000000 5.313890 11.258261\n3.751415 0.000000 11.258261\n3.751415 5.313890 0.000000\nCu Ge S\n8 4 12\ndirect\n0.586760 0.247539 0.241968 Cu\n0.921029 0.578971 0.921029 Cu\n0.241968 0.923732 0.586760 Cu\n0.002461 0.663240 0.326268 Cu\n0.326268 0.008032 0.002461 Cu\n0.671029 0.328971 0.671029 Cu\n0.415956 0.084044 0.415956 Cu\n0.165956 0.834044 0.165956 Cu\n0.761872 0.400675 0.071126 Ge\n0.071126 0.766327 0.761872 Ge\n0.483673 0.178874 0.849325 Ge\n0.849325 0.488128 0.483673 Ge\n0.705063 0.630225 0.873273 S\n0.043798 0.953426 0.540736 S\n0.376939 0.290019 0.211473 S\n0.211473 0.121569 0.376939 S\n0.540736 0.462040 0.043798 S\n0.873273 0.791440 0.705063 S\n0.296574 0.206202 0.787960 S\n0.619775 0.544937 0.458560 S\n0.959981 0.873061 0.128431 S\n0.458560 0.376727 0.619775 S\n0.787960 0.709264 0.296574 S\n0.128431 0.038527 0.959981 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"S"
],
"chemical_system": "Cu-Ge-S",
"density": 4.379098371305698,
"density_atomic": 0.05346902473178135,
"volume": 448.8580092940182,
"volume_molar": 11.262858805091524,
"formula_full": "Cu8 Ge4 S12",
"formula_reduced": "Cu2GeS3",
"formula_anonymous": "AB2C3",
"energy": -114.55266804,
"energy_per_atom": -4.773027835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.51666803999998,
"band_gap": 0.0465999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.860000Z",
"spacegroup": 43
},
{
"id": "mp-17652",
"created_at": "2022-09-04T14:47:30.882725Z",
"structure_string": "Tb24 Al12 Si4\n1.0\n-5.812466 5.812466 7.667434\n5.812466 -5.812466 7.667434\n5.812466 5.812466 -7.667434\nTb Al Si\n24 12 4\ndirect\n0.330067 0.070134 0.131776 Tb\n0.561642 0.429866 0.259933 Tb\n0.198291 0.330067 0.259933 Tb\n0.070134 0.938358 0.740067 Tb\n0.668933 0.831067 0.500000 Tb\n0.831067 0.331067 0.162134 Tb\n0.168933 0.668933 0.837866 Tb\n0.331067 0.168933 0.500000 Tb\n0.938358 0.198291 0.868224 Tb\n0.429866 0.169933 0.868224 Tb\n0.301709 0.561642 0.131776 Tb\n0.169933 0.301709 0.740067 Tb\n0.929866 0.061642 0.259933 Tb\n0.801709 0.669933 0.740067 Tb\n0.438358 0.570134 0.740067 Tb\n0.669933 0.929866 0.868224 Tb\n0.061642 0.801709 0.131776 Tb\n0.570134 0.830067 0.131776 Tb\n0.698291 0.438358 0.868224 Tb\n0.830067 0.698291 0.259933 Tb\n0.148445 0.648445 0.500000 Tb\n0.648445 0.148445 0.500000 Tb\n0.351555 0.851555 0.500000 Tb\n0.851555 0.351555 0.500000 Tb\n0.119595 0.380405 0.500000 Al\n0.380405 0.880405 0.260810 Al\n0.619595 0.119595 0.739190 Al\n0.880405 0.619595 0.500000 Al\n0.117252 0.973613 0.500000 Al\n0.473613 0.617252 0.500000 Al\n0.526387 0.382748 0.500000 Al\n0.617252 0.117252 0.143639 Al\n0.973613 0.473613 0.856361 Al\n0.382748 0.882748 0.856361 Al\n0.026387 0.526387 0.143639 Al\n0.882748 0.026387 0.500000 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Si"
],
"chemical_system": "Al-Si-Tb",
"density": 6.811468351447326,
"density_atomic": 0.03860371517510622,
"volume": 1036.1697007285502,
"volume_molar": 15.59989947258601,
"formula_full": "Tb24 Al12 Si4",
"formula_reduced": "Tb6Al3Si",
"formula_anonymous": "AB3C6",
"energy": -193.32012295,
"energy_per_atom": -4.8330030737500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.60412295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020024,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.363000Z",
"spacegroup": 140
},
{
"id": "mp-862606",
"created_at": "2022-09-04T14:47:30.916714Z",
"structure_string": "Eu1 Sn1 O3\n1.0\n4.124797 0.000000 0.000000\n0.000000 4.124797 0.000000\n0.000000 0.000000 4.124797\nEu Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Sn",
"O"
],
"chemical_system": "Eu-O-Sn",
"density": 7.540246376796273,
"density_atomic": 0.07124629174091643,
"volume": 70.179091119328,
"volume_molar": 8.452567302589184,
"formula_full": "Eu1 Sn1 O3",
"formula_reduced": "EuSnO3",
"formula_anonymous": "ABC3",
"energy": -41.8562017,
"energy_per_atom": -8.37124034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.7952017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8881432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.726000Z",
"spacegroup": 221
},
{
"id": "mp-756742",
"created_at": "2022-09-04T14:47:31.133601Z",
"structure_string": "Lu6 Al2 O12\n1.0\n4.374967 -4.531363 0.000000\n4.374967 4.531363 0.000000\n-0.318382 0.000000 6.290646\nLu Al O\n6 2 12\ndirect\n0.746398 0.930452 0.437533 Lu\n0.069548 0.562467 0.253602 Lu\n0.562467 0.253602 0.069548 Lu\n0.437533 0.746398 0.930452 Lu\n0.930452 0.437533 0.746398 Lu\n0.253602 0.069548 0.562467 Lu\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.703724 0.929838 0.076167 O\n0.070162 0.923833 0.296276 O\n0.414607 0.541944 0.204906 O\n0.923833 0.296276 0.070162 O\n0.458056 0.795094 0.585393 O\n0.795094 0.585393 0.458056 O\n0.204906 0.414607 0.541944 O\n0.541944 0.204906 0.414607 O\n0.076167 0.703724 0.929838 O\n0.585393 0.458056 0.795094 O\n0.929838 0.076167 0.703724 O\n0.296276 0.070162 0.923833 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Lu",
"Al",
"O"
],
"chemical_system": "Al-Lu-O",
"density": 8.626687724794163,
"density_atomic": 0.08018647419144208,
"volume": 249.41862329862244,
"volume_molar": 7.5101702883486,
"formula_full": "Lu6 Al2 O12",
"formula_reduced": "Lu3AlO6",
"formula_anonymous": "AB3C6",
"energy": -172.73526558,
"energy_per_atom": -8.636763279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.49126558,
"band_gap": 4.5825,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.991000Z",
"spacegroup": 148
},
{
"id": "mp-541108",
"created_at": "2022-09-04T14:47:31.189523Z",
"structure_string": "Cd4 Si2 P8 O28\n1.0\n2.630524 8.745107 0.000000\n-2.630524 8.745107 0.000000\n0.000000 2.911760 12.350619\nCd Si P O\n4 2 8 28\ndirect\n0.400225 0.088971 0.368170 Cd\n0.911029 0.599775 0.131830 Cd\n0.599775 0.911029 0.631830 Cd\n0.088971 0.400225 0.868170 Cd\n0.138975 0.861025 0.750000 Si\n0.861025 0.138975 0.250000 Si\n0.958117 0.303812 0.585821 P\n0.696188 0.041883 0.914179 P\n0.041883 0.696188 0.414179 P\n0.303812 0.958117 0.085821 P\n0.764740 0.471254 0.370471 P\n0.528746 0.235260 0.129529 P\n0.235260 0.528746 0.629529 P\n0.471254 0.764740 0.870471 P\n0.021882 0.103598 0.670439 O\n0.896402 0.978118 0.829561 O\n0.978118 0.896402 0.329561 O\n0.103598 0.021882 0.170439 O\n0.876832 0.300504 0.485786 O\n0.699496 0.123168 0.014214 O\n0.123168 0.699496 0.514214 O\n0.300504 0.876832 0.985786 O\n0.720974 0.362693 0.324313 O\n0.637307 0.279026 0.175687 O\n0.279026 0.637307 0.675687 O\n0.362693 0.720974 0.824313 O\n0.722207 0.573363 0.629619 O\n0.426637 0.277793 0.870381 O\n0.277793 0.426637 0.370381 O\n0.573363 0.722207 0.129619 O\n0.210402 0.187122 0.549133 O\n0.812878 0.789598 0.950867 O\n0.789598 0.812878 0.450867 O\n0.187122 0.210402 0.049133 O\n0.986743 0.385888 0.303032 O\n0.614112 0.013257 0.196968 O\n0.013257 0.614112 0.696968 O\n0.385888 0.986743 0.803032 O\n0.501310 0.762564 0.384883 O\n0.237436 0.498690 0.115117 O\n0.498690 0.237436 0.615117 O\n0.762564 0.501310 0.884883 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cd",
"Si",
"P",
"O"
],
"chemical_system": "Cd-O-P-Si",
"density": 3.511386787149824,
"density_atomic": 0.07391339896155058,
"volume": 568.2325612146211,
"volume_molar": 8.147563019166109,
"formula_full": "Cd4 Si2 P8 O28",
"formula_reduced": "Cd2Si(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -304.04604591,
"energy_per_atom": -7.239191569285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.81004591,
"band_gap": 4.122599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036653,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.399000Z",
"spacegroup": 15
},
{
"id": "mp-1178456",
"created_at": "2022-09-04T14:47:31.359035Z",
"structure_string": "Co4 O6 F2\n1.0\n-0.178985 4.481934 -2.993657\n-4.481576 0.179567 -2.993016\n-4.479826 0.176900 2.990742\nCo O F\n4 6 2\ndirect\n0.464768 0.252730 0.212039 Co\n0.535201 0.747268 0.787933 Co\n0.999995 0.500016 0.499979 Co\n0.000007 0.999994 0.000013 Co\n0.822891 0.747640 0.075312 O\n0.177117 0.252356 0.924701 O\n0.298700 0.201306 0.500026 O\n0.303622 0.696339 0.999962 O\n0.701302 0.798681 0.499990 O\n0.696380 0.303665 0.000036 O\n0.783923 0.253710 0.530192 F\n0.216093 0.746295 0.469818 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.118706570259111,
"density_atomic": 0.10004892039979105,
"volume": 119.94132422467462,
"volume_molar": 6.01919614518157,
"formula_full": "Co4 O6 F2",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy": -77.49147318,
"energy_per_atom": -6.457622765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.89347318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9827259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.831000Z",
"spacegroup": 74
},
{
"id": "mp-1195106",
"created_at": "2022-09-04T14:47:31.561697Z",
"structure_string": "H32 C20\n1.0\n6.854012 0.000000 0.000000\n0.000000 6.854012 0.000000\n0.000000 0.000000 9.350842\nH C\n32 20\ndirect\n0.810780 0.447921 0.663529 H\n0.310780 0.052079 0.836471 H\n0.189220 0.552079 0.663529 H\n0.689220 0.947921 0.836471 H\n0.447921 0.189220 0.336471 H\n0.052079 0.689220 0.163529 H\n0.552079 0.810780 0.336471 H\n0.947921 0.310780 0.163529 H\n0.519760 0.627092 0.762336 H\n0.019760 0.872908 0.737664 H\n0.480240 0.372908 0.762336 H\n0.980240 0.127092 0.737664 H\n0.627092 0.480240 0.237664 H\n0.872908 0.980240 0.262336 H\n0.372908 0.519760 0.237664 H\n0.127092 0.019760 0.262336 H\n0.733350 0.780766 0.567026 H\n0.233350 0.719234 0.932974 H\n0.266650 0.219234 0.567026 H\n0.766650 0.280766 0.932974 H\n0.780766 0.266650 0.432974 H\n0.719234 0.766650 0.067026 H\n0.219234 0.733350 0.432974 H\n0.280766 0.233350 0.067026 H\n0.843144 0.631037 0.435031 H\n0.343144 0.868963 0.064969 H\n0.156856 0.368963 0.435031 H\n0.656856 0.131037 0.064969 H\n0.631037 0.156856 0.564969 H\n0.868963 0.656856 0.935031 H\n0.368963 0.843144 0.564969 H\n0.131037 0.343144 0.935031 H\n0.680487 0.469843 0.595951 C\n0.180487 0.030157 0.904049 C\n0.319513 0.530157 0.595951 C\n0.819513 0.969843 0.904049 C\n0.469843 0.319513 0.404049 C\n0.030157 0.819513 0.095951 C\n0.530157 0.680487 0.404049 C\n0.969843 0.180487 0.095951 C\n0.710369 0.650312 0.500435 C\n0.210369 0.849688 0.999565 C\n0.289631 0.349688 0.500435 C\n0.789631 0.150312 0.999565 C\n0.650312 0.289631 0.499565 C\n0.849688 0.789631 0.000435 C\n0.349688 0.710369 0.499565 C\n0.150312 0.210369 0.000435 C\n0.500000 0.500000 0.691289 C\n0.000000 0.000000 0.808711 C\n0.500000 0.500000 0.308711 C\n0.000000 0.000000 0.191289 C\n",
"nsites": 52,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.029969321623781,
"density_atomic": 0.118375793686757,
"volume": 439.2789976775241,
"volume_molar": 5.087307609472622,
"formula_full": "H32 C20",
"formula_reduced": "H8C5",
"formula_anonymous": "A5B8",
"energy": -300.38477182,
"energy_per_atom": -5.776630227307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.38477182,
"band_gap": 4.9384,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.126000Z",
"spacegroup": 114
},
{
"id": "mp-1097077",
"created_at": "2022-09-04T14:47:31.618638Z",
"structure_string": "In2 Hg1 Pb1\n1.0\n-5.808414 6.305594 8.935032\n5.808414 -6.305594 8.935032\n5.808414 6.305594 -8.935032\nIn Hg Pb\n2 1 1\ndirect\n0.000000 0.256258 0.256258 In\n0.000000 0.743742 0.743742 In\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Hg",
"Pb"
],
"chemical_system": "Hg-In-Pb",
"density": 0.8086101715758113,
"density_atomic": 0.0030557675870642896,
"volume": 1309.0000747873778,
"volume_molar": 197.0745676305029,
"formula_full": "In2 Hg1 Pb1",
"formula_reduced": "In2HgPb",
"formula_anonymous": "ABC2",
"energy": -5.8070814,
"energy_per_atom": -1.45177035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.8070814,
"band_gap": 0.5059,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3725427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.581000Z",
"spacegroup": 71
},
{
"id": "mp-1184126",
"created_at": "2022-09-04T14:47:31.710547Z",
"structure_string": "Er2 Mg1 Tc1\n1.0\n0.000000 3.538754 3.538754\n3.538754 0.000000 3.538754\n3.538754 3.538754 0.000000\nEr Mg Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Mg",
"Tc"
],
"chemical_system": "Er-Mg-Tc",
"density": 8.55886041315606,
"density_atomic": 0.04513140728118295,
"volume": 88.63007472997096,
"volume_molar": 13.343569639830104,
"formula_full": "Er2 Mg1 Tc1",
"formula_reduced": "Er2MgTc",
"formula_anonymous": "ABC2",
"energy": -21.24334202,
"energy_per_atom": -5.310835505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.24334202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.283000Z",
"spacegroup": 225
},
{
"id": "mp-1019778",
"created_at": "2022-09-04T14:47:30.915136Z",
"structure_string": "K8 Li12 B4 P16 O56\n1.0\n7.084559 -12.199226 0.000000\n7.084559 12.199226 0.000000\n0.000000 0.000000 7.000452\nK Li B P O\n8 12 4 16 56\ndirect\n0.591980 0.091980 0.750000 K\n0.908020 0.408020 0.250000 K\n0.408020 0.908020 0.250000 K\n0.091980 0.591980 0.750000 K\n0.608970 0.608970 0.698263 K\n0.391030 0.391030 0.301737 K\n0.891030 0.891030 0.198263 K\n0.108970 0.108970 0.801737 K\n0.629649 0.898662 0.974172 Li\n0.101338 0.370351 0.025828 Li\n0.601338 0.870351 0.474172 Li\n0.129649 0.398662 0.525828 Li\n0.370351 0.101338 0.025828 Li\n0.898662 0.629649 0.974172 Li\n0.398662 0.129649 0.525828 Li\n0.870351 0.601338 0.474172 Li\n0.882156 0.117844 0.000000 Li\n0.382156 0.617844 0.500000 Li\n0.117844 0.882156 0.000000 Li\n0.617844 0.382156 0.500000 Li\n0.881147 0.118853 0.500000 B\n0.381147 0.618853 0.000000 B\n0.118853 0.881147 0.500000 B\n0.618853 0.381147 0.000000 B\n0.799901 0.923662 0.697061 P\n0.076338 0.200099 0.302939 P\n0.576338 0.700099 0.197061 P\n0.299901 0.423662 0.802939 P\n0.200099 0.076338 0.302939 P\n0.923662 0.799901 0.697061 P\n0.423662 0.299901 0.802939 P\n0.700099 0.576338 0.197061 P\n0.404157 0.784442 0.757236 P\n0.215558 0.595843 0.242764 P\n0.715558 0.095843 0.257236 P\n0.904157 0.284442 0.742764 P\n0.595843 0.215558 0.242764 P\n0.784442 0.404157 0.757236 P\n0.284442 0.904157 0.742764 P\n0.095843 0.715558 0.257236 P\n0.864597 0.983457 0.870023 O\n0.016543 0.135403 0.129977 O\n0.516543 0.635403 0.370023 O\n0.364597 0.483457 0.629977 O\n0.135403 0.016543 0.129977 O\n0.983457 0.864597 0.870023 O\n0.483457 0.364597 0.629977 O\n0.635403 0.516543 0.370023 O\n0.832642 0.998612 0.513254 O\n0.001388 0.167358 0.486746 O\n0.501388 0.667358 0.013254 O\n0.332642 0.498612 0.986746 O\n0.167358 0.001388 0.486746 O\n0.998612 0.832642 0.513254 O\n0.498612 0.332642 0.986746 O\n0.667358 0.501388 0.013254 O\n0.831274 0.831274 0.629202 O\n0.168726 0.168726 0.370798 O\n0.668726 0.668726 0.129202 O\n0.331274 0.331274 0.870798 O\n0.676445 0.861811 0.716501 O\n0.138189 0.323555 0.283499 O\n0.638189 0.823555 0.216501 O\n0.176445 0.361811 0.783499 O\n0.323555 0.138189 0.283499 O\n0.861811 0.676445 0.716501 O\n0.361811 0.176445 0.783499 O\n0.823555 0.638189 0.216501 O\n0.481397 0.868403 0.897618 O\n0.131597 0.518603 0.102382 O\n0.631597 0.018603 0.397618 O\n0.981397 0.368403 0.602382 O\n0.518603 0.131597 0.102382 O\n0.868403 0.481397 0.897618 O\n0.368403 0.981397 0.602382 O\n0.018603 0.631597 0.397618 O\n0.291811 0.791811 0.750000 O\n0.208189 0.708189 0.250000 O\n0.708189 0.208189 0.250000 O\n0.791811 0.291811 0.750000 O\n0.355562 0.661965 0.826906 O\n0.338035 0.644438 0.173094 O\n0.838035 0.144438 0.326906 O\n0.855562 0.161965 0.673094 O\n0.644438 0.338035 0.173094 O\n0.661965 0.355562 0.826906 O\n0.161965 0.855562 0.673094 O\n0.144438 0.838035 0.326906 O\n0.443170 0.789027 0.553909 O\n0.210973 0.556830 0.446091 O\n0.710973 0.056830 0.053909 O\n0.943170 0.289027 0.946091 O\n0.556830 0.210973 0.446091 O\n0.789027 0.443170 0.553909 O\n0.289027 0.943170 0.946091 O\n0.056830 0.710973 0.053909 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"K",
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-K-Li-O-P",
"density": 2.5124949102686256,
"density_atomic": 0.07933595553025807,
"volume": 1210.0440381459375,
"volume_molar": 7.59068283699338,
"formula_full": "K8 Li12 B4 P16 O56",
"formula_reduced": "K2Li3B(P2O7)2",
"formula_anonymous": "AB2C3D4E14",
"energy": -685.90445327,
"energy_per_atom": -7.144838054895833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -647.43245327,
"band_gap": 6.1802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.824000Z",
"spacegroup": 64
},
{
"id": "mp-685341",
"created_at": "2022-09-04T14:47:31.032234Z",
"structure_string": "Bi32 Ru32 O110\n1.0\n6.345503 0.000025 3.663670\n2.115191 5.982589 3.663670\n0.024476 0.017307 58.576315\nBi Ru O\n32 32 110\ndirect\n0.503150 0.986268 0.063434 Bi\n0.503119 0.503119 0.063442 Bi\n-0.000032 0.499953 0.187506 Bi\n0.506880 0.506880 0.122420 Bi\n0.499953 -0.000032 0.187506 Bi\n0.986268 0.503150 0.063434 Bi\n0.500037 0.500037 0.187493 Bi\n0.013541 0.496896 0.311585 Bi\n0.493188 0.493188 0.252555 Bi\n0.496896 0.013541 0.311585 Bi\n0.496886 0.496886 0.311588 Bi\n0.000830 0.500007 0.437397 Bi\n0.503078 0.503078 0.373846 Bi\n0.500007 0.000830 0.437397 Bi\n0.499990 0.499990 0.437399 Bi\n0.500184 0.500184 0.499931 Bi\n0.499900 0.499900 0.562516 Bi\n0.499979 -0.000042 0.687507 Bi\n0.499897 0.000074 0.562516 Bi\n0.499944 0.499944 0.625021 Bi\n0.000074 0.499897 0.562516 Bi\n0.500006 0.500006 0.687504 Bi\n-0.000058 0.500151 0.812472 Bi\n0.500151 -0.000058 0.812472 Bi\n0.500003 0.500003 0.749999 Bi\n-0.000042 0.499979 0.687507 Bi\n0.500131 0.500131 0.812475 Bi\n0.999193 0.500034 0.937596 Bi\n0.499846 0.499846 0.875057 Bi\n0.500034 0.999193 0.937596 Bi\n0.500010 0.500010 0.937598 Bi\n0.496983 0.496983 0.001131 Bi\n0.000079 0.000079 0.000039 Ru\n0.000053 0.499539 0.000041 Ru\n0.499539 0.000053 0.000041 Ru\n0.999456 0.999456 0.125106 Ru\n0.999513 0.500275 0.125091 Ru\n0.500275 0.999513 0.125091 Ru\n0.000419 0.000419 0.249925 Ru\n0.000476 0.499768 0.249919 Ru\n0.499768 0.000476 0.249919 Ru\n0.999878 0.999878 0.374973 Ru\n0.999949 0.999949 0.062529 Ru\n0.999861 0.500462 0.374974 Ru\n0.500462 0.999861 0.374974 Ru\n0.999884 0.999884 0.500043 Ru\n-0.000047 -0.000047 0.187505 Ru\n0.999875 0.499885 0.500044 Ru\n0.499885 0.999875 0.500044 Ru\n-0.000154 -0.000154 0.625052 Ru\n0.000026 0.000026 0.312492 Ru\n-0.000129 0.499889 0.625050 Ru\n0.000260 0.000260 0.749917 Ru\n0.499889 -0.000129 0.625050 Ru\n0.999768 0.999768 0.437588 Ru\n0.000271 0.500142 0.749916 Ru\n0.500142 0.000271 0.749916 Ru\n0.999995 0.999995 0.562501 Ru\n0.000146 0.500039 0.874955 Ru\n0.000176 0.000176 0.874950 Ru\n0.000043 0.000043 0.812484 Ru\n-0.000010 -0.000010 0.687500 Ru\n0.500039 0.000146 0.874955 Ru\n0.000250 0.000250 0.937406 Ru\n0.078413 0.669597 0.010337 O\n0.080309 0.080309 0.083752 O\n0.669597 0.078413 0.010337 O\n0.364661 0.364661 0.050749 O\n0.080508 0.669584 0.083671 O\n0.080964 0.671710 0.134562 O\n0.327658 0.921872 0.041078 O\n0.328740 0.328740 0.115258 O\n0.080484 0.080484 0.208725 O\n0.669392 0.669392 0.010340 O\n0.669584 0.080508 0.083671 O\n0.921872 0.327658 0.041078 O\n0.671710 0.080964 0.134562 O\n0.383980 0.383980 0.168508 O\n0.080392 0.669248 0.208745 O\n0.328103 0.920655 0.115282 O\n0.079317 0.671440 0.259708 O\n0.328615 0.328615 0.240465 O\n0.330748 0.919438 0.166302 O\n0.078198 0.078198 0.333901 O\n0.671030 0.671030 0.134593 O\n0.920655 0.328103 0.115282 O\n0.669248 0.080392 0.208745 O\n0.921904 0.921904 0.041051 O\n0.671440 0.079317 0.259708 O\n0.616002 0.616002 0.206500 O\n0.919438 0.330748 0.166302 O\n0.328760 0.919000 0.240450 O\n0.078183 0.672362 0.333909 O\n0.078985 0.670721 0.384936 O\n0.330724 0.330724 0.364636 O\n0.079241 0.079241 0.458878 O\n0.330272 0.919718 0.291284 O\n0.672362 0.078183 0.333909 O\n0.671539 0.671539 0.259706 O\n0.919671 0.919671 0.166209 O\n0.919000 0.328760 0.240450 O\n0.670721 0.078985 0.384936 O\n0.378518 0.378518 0.420556 O\n0.635316 0.635316 0.324257 O\n0.919718 0.330272 0.291284 O\n0.079289 0.670558 0.458858 O\n0.330783 0.921435 0.364636 O\n0.328714 0.920794 0.416212 O\n0.078956 0.671322 0.509827 O\n0.079607 0.079607 0.583786 O\n0.329056 0.329056 0.490124 O\n0.921435 0.330783 0.364636 O\n0.670558 0.079289 0.458858 O\n0.670797 0.670797 0.384931 O\n0.919683 0.919683 0.291298 O\n0.920794 0.328714 0.416212 O\n0.671322 0.078956 0.509827 O\n0.079628 0.670554 0.583773 O\n0.625289 0.625289 0.453017 O\n0.374879 0.374879 0.546921 O\n0.328902 0.920940 0.490131 O\n0.079141 0.670761 0.634935 O\n0.329550 0.329550 0.615017 O\n0.079296 0.079296 0.708829 O\n0.328938 0.920846 0.541172 O\n0.670554 0.079628 0.583773 O\n0.920940 0.328902 0.490131 O\n0.920760 0.920760 0.416222 O\n0.671175 0.671175 0.509831 O\n0.670761 0.079141 0.634935 O\n0.920846 0.328938 0.541172 O\n0.079221 0.670709 0.708857 O\n0.329451 0.920794 0.615019 O\n0.374911 0.374911 0.671908 O\n0.624956 0.624956 0.578142 O\n0.329210 0.329210 0.740075 O\n0.079047 0.079047 0.833846 O\n0.329354 0.920699 0.666155 O\n0.079244 0.670356 0.759971 O\n0.670644 0.670644 0.634943 O\n0.920885 0.920885 0.541153 O\n0.920794 0.329451 0.615019 O\n0.670709 0.079221 0.708857 O\n0.670356 0.079244 0.759971 O\n0.625172 0.625172 0.703061 O\n0.375082 0.375082 0.796844 O\n0.329420 0.920913 0.740066 O\n0.920699 0.329354 0.666155 O\n0.079058 0.671126 0.833846 O\n0.329346 0.920459 0.791215 O\n0.328749 0.328749 0.865181 O\n0.079087 0.079087 0.958836 O\n0.079053 0.670980 0.884872 O\n0.920913 0.329420 0.740066 O\n0.671126 0.079058 0.833846 O\n0.670558 0.670558 0.759963 O\n0.920749 0.920749 0.666140 O\n0.670980 0.079053 0.884872 O\n0.374707 0.374707 0.921985 O\n0.625109 0.625109 0.828085 O\n0.920459 0.329346 0.791215 O\n0.328747 0.921048 0.865184 O\n0.079160 0.671227 0.958806 O\n0.329166 0.329166 0.990080 O\n0.329545 0.920745 0.916122 O\n0.920395 0.920395 0.791243 O\n0.921048 0.328747 0.865184 O\n0.671227 0.079160 0.958806 O\n0.671001 0.671001 0.884869 O\n0.920745 0.329545 0.916122 O\n0.621470 0.621470 0.954448 O\n0.328927 0.921108 0.990090 O\n0.921108 0.328927 0.990090 O\n0.920724 0.920724 0.916125 O\n",
"nsites": 174,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 8.726296698710428,
"density_atomic": 0.07827620693972938,
"volume": 2222.897695259754,
"volume_molar": 7.693449894214842,
"formula_full": "Bi32 Ru32 O110",
"formula_reduced": "Bi16Ru16O55",
"formula_anonymous": "A16B16C55",
"energy": -1231.84426433,
"energy_per_atom": -7.079564737528735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.27426433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.145826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.701000Z",
"spacegroup": 166
}
]
}