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=116",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=114",
"results": [
{
"id": "mp-779428",
"created_at": "2022-09-04T14:44:02.400333Z",
"structure_string": "Sr8 Hf2 O12\n1.0\n4.993012 -5.010402 0.000000\n4.993012 5.010402 0.000000\n-0.034840 0.000000 7.073407\nSr Hf O\n8 2 12\ndirect\n0.750000 0.106517 0.393483 Sr\n0.606517 0.250000 0.893483 Sr\n0.893483 0.606517 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.106517 0.393483 0.750000 Sr\n0.393483 0.750000 0.106517 Sr\n0.250000 0.893483 0.606517 Sr\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.925372 0.054717 0.715365 O\n0.945283 0.284635 0.074628 O\n0.784635 0.445283 0.574628 O\n0.425372 0.215365 0.554717 O\n0.284635 0.074628 0.945283 O\n0.554717 0.425372 0.215365 O\n0.445283 0.574628 0.784635 O\n0.574628 0.784635 0.445283 O\n0.715365 0.925372 0.054717 O\n0.215365 0.554717 0.425372 O\n0.054717 0.715365 0.925372 O\n0.074628 0.945283 0.284635 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"O"
],
"chemical_system": "Hf-O-Sr",
"density": 5.8646478132664885,
"density_atomic": 0.0621625548456273,
"volume": 353.91080779472736,
"volume_molar": 9.687730459205245,
"formula_full": "Sr8 Hf2 O12",
"formula_reduced": "Sr4HfO6",
"formula_anonymous": "AB4C6",
"energy": -166.42967116,
"energy_per_atom": -7.564985052727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.18567116,
"band_gap": 3.7468,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.288000Z",
"spacegroup": 167
},
{
"id": "mp-559645",
"created_at": "2022-09-04T14:44:02.404704Z",
"structure_string": "K4 Th4 P12 O40\n1.0\n8.331325 0.000000 0.000000\n0.000000 10.140716 0.000000\n0.000000 0.000000 10.358766\nK Th P O\n4 4 12 40\ndirect\n0.846287 0.013027 0.426230 K\n0.653713 0.986973 0.926230 K\n0.153713 0.513027 0.073770 K\n0.346287 0.486973 0.573770 K\n0.389226 0.002799 0.598432 Th\n0.110774 0.997201 0.098432 Th\n0.610774 0.502799 0.901568 Th\n0.889226 0.497201 0.401568 Th\n0.728372 0.252253 0.636028 P\n0.271628 0.752253 0.863972 P\n0.771628 0.747747 0.136028 P\n0.300865 0.230011 0.874634 P\n0.800865 0.269989 0.125366 P\n0.699135 0.730011 0.625366 P\n0.974830 0.620964 0.738928 P\n0.025170 0.120964 0.761072 P\n0.199135 0.769989 0.374634 P\n0.474830 0.879036 0.261072 P\n0.228372 0.247747 0.363972 P\n0.525170 0.379036 0.238928 P\n0.130179 0.250079 0.796936 O\n0.602369 0.630929 0.704915 O\n0.121953 0.362520 0.404999 O\n0.102369 0.869071 0.295085 O\n0.904770 0.557112 0.858415 O\n0.147104 0.141345 0.284478 O\n0.352896 0.858655 0.784478 O\n0.256250 0.176822 0.008237 O\n0.990574 0.534371 0.620546 O\n0.370946 0.368351 0.878487 O\n0.897631 0.369071 0.204915 O\n0.675337 0.696956 0.021116 O\n0.629054 0.868351 0.621513 O\n0.870946 0.131649 0.121513 O\n0.743750 0.676822 0.491763 O\n0.378047 0.637480 0.904999 O\n0.095230 0.057112 0.641585 O\n0.869821 0.750079 0.703064 O\n0.595230 0.442888 0.358415 O\n0.647104 0.358655 0.715522 O\n0.353235 0.318824 0.262483 O\n0.621953 0.137480 0.595001 O\n0.630179 0.249921 0.203064 O\n0.646765 0.818824 0.237517 O\n0.129054 0.631649 0.378487 O\n0.243750 0.823178 0.508237 O\n0.878047 0.862520 0.095001 O\n0.397631 0.130929 0.795085 O\n0.009426 0.034371 0.879454 O\n0.404770 0.942888 0.141585 O\n0.756250 0.323178 0.991763 O\n0.824663 0.303044 0.521116 O\n0.509426 0.465629 0.120546 O\n0.175337 0.803044 0.978884 O\n0.324663 0.196956 0.478884 O\n0.490574 0.965629 0.379454 O\n0.853235 0.181176 0.737517 O\n0.369821 0.749921 0.296936 O\n0.146765 0.681176 0.762483 O\n0.852896 0.641345 0.215522 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Th",
"P",
"O"
],
"chemical_system": "K-O-P-Th",
"density": 3.977337629665044,
"density_atomic": 0.06855837753870438,
"volume": 875.1665683180327,
"volume_molar": 8.783960438095583,
"formula_full": "K4 Th4 P12 O40",
"formula_reduced": "KThP3O10",
"formula_anonymous": "ABC3D10",
"energy": -481.94597373,
"energy_per_atom": -8.0324328955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.46597373,
"band_gap": 5.0116,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.322000Z",
"spacegroup": 19
},
{
"id": "mp-1516793",
"created_at": "2022-09-04T14:44:02.405725Z",
"structure_string": "Ba1 Ca1 Nd1 Mn1 O6\n1.0\n0.000000 -4.106420 -4.106420\n4.106420 -0.000000 -4.106420\n4.106420 -4.106420 -0.000000\nBa Ca Nd Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Mn\n0.731222 0.268778 0.268778 O\n0.268778 0.731222 0.731222 O\n0.731222 0.268778 0.731222 O\n0.268778 0.731222 0.268778 O\n0.731222 0.731222 0.268778 O\n0.268778 0.268778 0.731222 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ba-Ca-Mn-Nd-O",
"density": 5.666379640128965,
"density_atomic": 0.07220710031103149,
"volume": 138.49053565265856,
"volume_molar": 8.340094996281083,
"formula_full": "Ba1 Ca1 Nd1 Mn1 O6",
"formula_reduced": "BaCaNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.15455628000001,
"energy_per_atom": -7.415455628000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.36455628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9722153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.159000Z",
"spacegroup": 216
},
{
"id": "mp-866833",
"created_at": "2022-09-04T14:44:02.485029Z",
"structure_string": "Ca2 Sn2 S6\n1.0\n3.355657 -5.812169 0.000000\n3.355657 5.812169 0.000000\n0.000000 0.000000 6.351312\nCa Sn S\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.827866 0.655731 0.750000 S\n0.344269 0.172134 0.750000 S\n0.827866 0.172134 0.750000 S\n0.172134 0.344269 0.250000 S\n0.655731 0.827866 0.250000 S\n0.172134 0.827866 0.250000 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.4180710027718098,
"density_atomic": 0.04036368054631017,
"volume": 247.74747655944734,
"volume_molar": 14.919701767757921,
"formula_full": "Ca2 Sn2 S6",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -46.83644213,
"energy_per_atom": -4.683644213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.81844213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.062000Z",
"spacegroup": 194
},
{
"id": "mp-1204970",
"created_at": "2022-09-04T14:44:02.532357Z",
"structure_string": "Yb26 Zn116\n1.0\n0.000000 0.000000 -13.984606\n-7.190817 -12.454786 -0.000000\n-7.190817 12.454786 0.000000\nYb Zn\n26 116\ndirect\n0.500000 -0.000000 -0.000000 Yb\n-0.000000 -0.000000 -0.000000 Yb\n0.750000 0.455769 0.911539 Yb\n0.750000 0.455772 0.544228 Yb\n0.750000 0.088461 0.544231 Yb\n0.250000 0.544231 0.088461 Yb\n0.250000 0.544228 0.455772 Yb\n0.250000 0.911539 0.455769 Yb\n0.750000 0.124122 0.248242 Yb\n0.750000 0.124118 0.875882 Yb\n0.750000 0.751758 0.875878 Yb\n0.250000 0.875878 0.751758 Yb\n0.250000 0.875882 0.124118 Yb\n0.250000 0.248242 0.124122 Yb\n0.553465 0.793070 0.586141 Yb\n0.553465 0.793070 0.206930 Yb\n0.553465 0.413859 0.206930 Yb\n0.446535 0.206930 0.413859 Yb\n0.446535 0.206930 0.793070 Yb\n0.446535 0.586141 0.793070 Yb\n0.053465 0.206930 0.413859 Yb\n0.053465 0.206930 0.793070 Yb\n0.053465 0.586141 0.793070 Yb\n0.946535 0.793070 0.586141 Yb\n0.946535 0.793070 0.206930 Yb\n0.946535 0.413859 0.206930 Yb\n0.750000 0.999999 0.000001 Zn\n0.250000 0.000001 0.999999 Zn\n0.250000 0.666666 0.333334 Zn\n0.750000 0.333334 0.666666 Zn\n0.594961 0.666667 0.333333 Zn\n0.405039 0.333333 0.666667 Zn\n0.094961 0.333333 0.666667 Zn\n0.905039 0.666667 0.333333 Zn\n0.500000 0.500000 -0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 -0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n-0.000000 0.500000 0.500000 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.750000 0.729851 0.459698 Zn\n0.750000 0.729850 0.270150 Zn\n0.750000 0.540302 0.270149 Zn\n0.250000 0.270149 0.540302 Zn\n0.250000 0.270150 0.729850 Zn\n0.250000 0.459698 0.729851 Zn\n0.500000 0.800508 1.000000 Zn\n0.500000 0.199495 0.199495 Zn\n0.500000 1.000000 0.800508 Zn\n0.500000 0.199492 0.000000 Zn\n0.500000 0.000000 0.199492 Zn\n0.500000 0.800505 0.800505 Zn\n1.000000 0.199492 0.000000 Zn\n-0.000000 0.800505 0.800505 Zn\n0.000000 0.000000 0.199492 Zn\n0.000000 0.800508 1.000000 Zn\n1.000000 1.000000 0.800508 Zn\n-0.000000 0.199495 0.199495 Zn\n0.750000 0.913582 0.634575 Zn\n0.750000 0.720995 0.086417 Zn\n0.750000 0.365428 0.279009 Zn\n0.750000 0.720991 0.634572 Zn\n0.750000 0.365425 0.086418 Zn\n0.750000 0.913583 0.279005 Zn\n0.250000 0.086418 0.365425 Zn\n0.250000 0.279005 0.913583 Zn\n0.250000 0.634572 0.720991 Zn\n0.250000 0.279009 0.365428 Zn\n0.250000 0.634575 0.913582 Zn\n0.250000 0.086417 0.720995 Zn\n0.659248 0.900662 0.801326 Zn\n0.659248 0.900664 0.099336 Zn\n0.659248 0.198674 0.099338 Zn\n0.340752 0.099338 0.198674 Zn\n0.340752 0.099336 0.900664 Zn\n0.340752 0.801326 0.900662 Zn\n0.159248 0.099338 0.198674 Zn\n0.159248 0.099336 0.900664 Zn\n0.159248 0.801326 0.900662 Zn\n0.840752 0.900662 0.801326 Zn\n0.840752 0.900664 0.099336 Zn\n0.840752 0.198674 0.099338 Zn\n0.145742 0.436639 0.873281 Zn\n0.145742 0.436643 0.563357 Zn\n0.145742 0.126719 0.563361 Zn\n0.854258 0.563361 0.126719 Zn\n0.854258 0.563357 0.436643 Zn\n0.854258 0.873281 0.436639 Zn\n0.645742 0.563361 0.126719 Zn\n0.645742 0.563357 0.436643 Zn\n0.645742 0.873281 0.436639 Zn\n0.354258 0.436639 0.873281 Zn\n0.354258 0.436643 0.563357 Zn\n0.354258 0.126719 0.563361 Zn\n0.552331 0.398374 0.796754 Zn\n0.552334 0.398377 0.601623 Zn\n0.552331 0.203246 0.601626 Zn\n0.447669 0.601626 0.203246 Zn\n0.447666 0.601623 0.398377 Zn\n0.447669 0.796754 0.398374 Zn\n0.052331 0.601626 0.203246 Zn\n0.052334 0.601623 0.398377 Zn\n0.052331 0.796754 0.398374 Zn\n0.947669 0.398374 0.796754 Zn\n0.947666 0.398377 0.601623 Zn\n0.947669 0.203246 0.601626 Zn\n0.160652 0.764101 0.528201 Zn\n0.160655 0.764102 0.235898 Zn\n0.160652 0.471799 0.235899 Zn\n0.839348 0.235899 0.471799 Zn\n0.839345 0.235898 0.764102 Zn\n0.839348 0.528201 0.764101 Zn\n0.660652 0.235899 0.471799 Zn\n0.660655 0.235898 0.764102 Zn\n0.660652 0.528201 0.764101 Zn\n0.339348 0.764101 0.528201 Zn\n0.339345 0.764102 0.235898 Zn\n0.339348 0.471799 0.235899 Zn\n0.604254 0.634437 0.963974 Zn\n0.604254 0.329536 0.365562 Zn\n0.604254 0.036023 0.670462 Zn\n0.604254 0.329538 0.963977 Zn\n0.604254 0.036026 0.365563 Zn\n0.604254 0.634438 0.670464 Zn\n0.395746 0.365563 0.036026 Zn\n0.395746 0.670464 0.634438 Zn\n0.395746 0.963977 0.329538 Zn\n0.395746 0.670462 0.036023 Zn\n0.395746 0.963974 0.634437 Zn\n0.395746 0.365562 0.329536 Zn\n0.104254 0.365563 0.036026 Zn\n0.104254 0.670464 0.634438 Zn\n0.104254 0.963977 0.329538 Zn\n0.104254 0.670462 0.036023 Zn\n0.104254 0.963974 0.634437 Zn\n0.104254 0.365562 0.329536 Zn\n0.895746 0.634437 0.963974 Zn\n0.895746 0.329536 0.365562 Zn\n0.895746 0.036023 0.670462 Zn\n0.895746 0.329538 0.963977 Zn\n0.895746 0.036026 0.365563 Zn\n0.895746 0.634438 0.670464 Zn\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Yb",
"Zn"
],
"chemical_system": "Yb-Zn",
"density": 8.012247233407093,
"density_atomic": 0.056688322706127794,
"volume": 2504.9250572490537,
"volume_molar": 10.623247385918916,
"formula_full": "Yb26 Zn116",
"formula_reduced": "Yb13Zn58",
"formula_anonymous": "A13B58",
"energy": -226.78686732,
"energy_per_atom": -1.5970906149295774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.78686732,
"band_gap": 0.0762,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.725000Z",
"spacegroup": 194
},
{
"id": "mp-777571",
"created_at": "2022-09-04T14:44:02.361511Z",
"structure_string": "Mn6 O7 F5\n1.0\n3.255507 4.534209 0.000000\n-3.255507 4.534209 0.000000\n0.000000 2.705484 6.812432\nMn O F\n6 7 5\ndirect\n0.301641 0.301641 0.172906 Mn\n0.662334 0.662334 0.326839 Mn\n0.351826 0.351826 0.682624 Mn\n0.685492 0.685492 0.819497 Mn\n0.002497 0.002497 0.505320 Mn\n0.994557 0.994557 0.999404 Mn\n0.965205 0.352800 0.334527 O\n0.649783 0.044701 0.667190 O\n0.770757 0.770757 0.033126 O\n0.217030 0.217030 0.976624 O\n0.577660 0.577660 0.621137 O\n0.044701 0.649783 0.667190 O\n0.352800 0.965205 0.334527 O\n0.119282 0.119282 0.705264 F\n0.422207 0.422207 0.359972 F\n0.898744 0.898744 0.292244 F\n0.676722 0.306761 0.000805 F\n0.306761 0.676722 0.000805 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.4305785503981046,
"density_atomic": 0.08949940766091474,
"volume": 201.11864950208798,
"volume_molar": 6.72869342645932,
"formula_full": "Mn6 O7 F5",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -139.0074602,
"energy_per_atom": -7.7226366777777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.8804602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0011244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.309000Z",
"spacegroup": 8
},
{
"id": "mp-1175187",
"created_at": "2022-09-04T14:44:02.366629Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n-5.012278 0.000000 0.000000\n2.389611 4.414104 0.000000\n-0.635786 -1.710524 -9.675989\nLi Mn Co O\n7 4 1 12\ndirect\n0.996479 0.247826 0.754247 Li\n0.340626 0.428572 0.247833 Li\n0.665054 0.589677 0.751586 Li\n0.339275 0.915807 0.751607 Li\n0.661102 0.074090 0.245653 Li\n0.000037 0.745954 0.248744 Li\n0.333234 0.666676 0.000080 Li\n0.001001 0.998947 0.999683 Mn\n0.665918 0.334200 0.999902 Mn\n0.335893 0.163068 0.499931 Mn\n0.997155 0.503295 0.500301 Mn\n0.666450 0.833255 0.499980 Co\n0.687935 0.984397 0.887680 O\n0.991629 0.122161 0.394216 O\n0.324579 0.266043 0.888819 O\n0.969868 0.620621 0.888925 O\n0.358843 0.813790 0.379405 O\n0.688051 0.487140 0.382322 O\n0.342382 0.546209 0.608699 O\n0.697456 0.711915 0.110235 O\n0.974371 0.850542 0.617792 O\n0.643152 0.179532 0.617247 O\n0.978233 0.347834 0.113569 O\n0.341278 0.068449 0.111542 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.027775137710224,
"density_atomic": 0.11210840243527588,
"volume": 214.07851221371246,
"volume_molar": 5.371712226009815,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -166.41412922,
"energy_per_atom": -6.933922050833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.86012922,
"band_gap": 0.7872000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0001783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.625000Z",
"spacegroup": 1
},
{
"id": "mp-1192642",
"created_at": "2022-09-04T14:44:02.389475Z",
"structure_string": "Tm16 In6 Co2\n1.0\n5.124446 -8.875801 0.000000\n5.124446 8.875801 0.000000\n0.000000 0.000000 6.906682\nTm In Co\n16 6 2\ndirect\n0.533847 0.067695 0.513197 Tm\n0.932305 0.466153 0.513197 Tm\n0.533847 0.466153 0.513197 Tm\n0.466153 0.932305 0.013197 Tm\n0.067695 0.533847 0.013197 Tm\n0.466153 0.533847 0.013197 Tm\n0.178479 0.356958 0.721996 Tm\n0.643042 0.821521 0.721996 Tm\n0.178479 0.821521 0.721996 Tm\n0.821521 0.643042 0.221996 Tm\n0.356958 0.178479 0.221996 Tm\n0.821521 0.178479 0.221996 Tm\n0.666667 0.333333 0.902295 Tm\n0.333333 0.666667 0.402295 Tm\n0.000000 0.000000 0.500771 Tm\n0.000000 0.000000 0.000771 Tm\n0.836939 0.673878 0.760313 In\n0.326122 0.163061 0.760313 In\n0.836939 0.163061 0.760313 In\n0.163061 0.326122 0.260313 In\n0.673878 0.836939 0.260313 In\n0.163061 0.836939 0.260313 In\n0.666667 0.333333 0.289418 Co\n0.333333 0.666667 0.789418 Co\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tm",
"In",
"Co"
],
"chemical_system": "Co-In-Tm",
"density": 9.276151879041729,
"density_atomic": 0.03819946741660595,
"volume": 628.2810107862078,
"volume_molar": 15.76498618245676,
"formula_full": "Tm16 In6 Co2",
"formula_reduced": "Tm8In3Co",
"formula_anonymous": "AB3C8",
"energy": -110.76346909,
"energy_per_atom": -4.615144545416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.76346909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.526000Z",
"spacegroup": 186
},
{
"id": "mp-1112432",
"created_at": "2022-09-04T14:44:02.401843Z",
"structure_string": "K2 As1 Au1 I6\n1.0\n0.000000 5.836838 5.836838\n5.836838 0.000000 5.836838\n5.836838 5.836838 0.000000\nK As Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.752113 0.247887 0.247887 I\n0.247887 0.247887 0.752113 I\n0.247887 0.752113 0.752113 I\n0.247887 0.752113 0.247887 I\n0.752113 0.247887 0.752113 I\n0.752113 0.752113 0.247887 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"As",
"Au",
"I"
],
"chemical_system": "As-Au-I-K",
"density": 4.640878277400085,
"density_atomic": 0.025144157310435275,
"volume": 397.7067068320409,
"volume_molar": 23.950457697386042,
"formula_full": "K2 As1 Au1 I6",
"formula_reduced": "K2AsAuI6",
"formula_anonymous": "ABC2D6",
"energy": -27.7027385,
"energy_per_atom": -2.7702738499999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.4287385,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020927,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.569000Z",
"spacegroup": 225
},
{
"id": "mp-1044716",
"created_at": "2022-09-04T14:44:02.417838Z",
"structure_string": "Sb4 O8\n1.0\n6.450199 -3.261789 0.000000\n6.450199 3.261789 0.000000\n4.800751 0.000000 5.403436\nSb O\n4 8\ndirect\n0.233730 0.233730 0.233730 Sb\n0.629862 0.107107 0.629862 Sb\n0.629862 0.629862 0.107107 Sb\n0.107107 0.629862 0.629862 Sb\n0.849636 0.350562 0.350562 O\n0.350562 0.350562 0.849636 O\n0.350562 0.849636 0.350562 O\n0.410120 0.410120 0.410120 O\n0.853736 0.853736 0.853736 O\n0.885676 0.436030 0.885676 O\n0.885676 0.885676 0.436030 O\n0.436030 0.885676 0.885676 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 4.491796627722597,
"density_atomic": 0.052777918857561536,
"volume": 227.36781327785815,
"volume_molar": 11.410341465438826,
"formula_full": "Sb4 O8",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy": -74.35894092,
"energy_per_atom": -6.19657841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.86294092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.836000Z",
"spacegroup": 160
},
{
"id": "mp-27496",
"created_at": "2022-09-04T14:44:02.596995Z",
"structure_string": "Y1 U1 O4\n1.0\n3.788023 0.000000 0.000000\n0.000000 3.788023 0.000000\n0.000000 0.000000 5.386993\nY U O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.761961 O\n0.000000 0.500000 0.238039 O\n0.500000 0.000000 0.238039 O\n0.000000 0.500000 0.761961 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"U",
"O"
],
"chemical_system": "O-U-Y",
"density": 8.398062317621552,
"density_atomic": 0.07762106990392847,
"volume": 77.29859956099799,
"volume_molar": 7.758384118453401,
"formula_full": "Y1 U1 O4",
"formula_reduced": "YUO4",
"formula_anonymous": "ABC4",
"energy": -60.96876637999999,
"energy_per_atom": -10.161461063333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.22076638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0005966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.219000Z",
"spacegroup": 123
},
{
"id": "mp-680599",
"created_at": "2022-09-04T14:43:55.720213Z",
"structure_string": "V6 Co18\n1.0\n3.970295 -6.876752 0.000000\n3.970295 6.876752 0.000000\n0.000000 0.000000 9.484833\nV Co\n6 18\ndirect\n0.666667 0.333333 0.366873 V\n0.333333 0.666667 0.633127 V\n0.000000 0.000000 0.699962 V\n0.666667 0.333333 0.633127 V\n0.000000 0.000000 0.300038 V\n0.333333 0.666667 0.366873 V\n0.500000 0.500000 0.709793 Co\n0.336218 0.168109 0.380560 Co\n0.831891 0.168109 0.380560 Co\n0.500000 0.000000 0.290207 Co\n0.831891 0.168109 0.619440 Co\n0.336218 0.168109 0.619440 Co\n0.168109 0.336218 0.380560 Co\n0.831891 0.663782 0.380560 Co\n0.500000 0.500000 0.290207 Co\n0.663782 0.831891 0.619440 Co\n0.663782 0.831891 0.380560 Co\n0.500000 0.000000 0.709793 Co\n0.168109 0.831891 0.619440 Co\n0.168109 0.831891 0.380560 Co\n0.168109 0.336218 0.619440 Co\n0.831891 0.663782 0.619440 Co\n0.000000 0.500000 0.709793 Co\n0.000000 0.500000 0.290207 Co\n",
"nsites": 24,
"nelements": 2,
"elements": [
"V",
"Co"
],
"chemical_system": "Co-V",
"density": 4.381026797788816,
"density_atomic": 0.04633886776948265,
"volume": 517.9237464193214,
"volume_molar": 12.995873766182083,
"formula_full": "V6 Co18",
"formula_reduced": "VCo3",
"formula_anonymous": "AB3",
"energy": -158.6025262,
"energy_per_atom": -6.608438591666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.6025262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1408085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.919000Z",
"spacegroup": 191
}
]
}