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_per_atom&page=106",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=104",
"results": [
{
"id": "mp-1649942",
"created_at": "2022-09-04T14:47:10.920253Z",
"structure_string": "K12 Co4 P4 C4 O28\n1.0\n0.002748 6.984438 -0.001462\n-0.017267 -0.002799 11.294664\n9.591260 0.004358 0.011191\nK Co P C O\n12 4 4 4 28\ndirect\n0.249739 0.378315 0.071882 K\n0.248790 0.878365 0.071079 K\n0.751530 0.122230 0.929498 K\n0.749789 0.621759 0.928362 K\n0.009883 0.129746 0.289377 K\n0.010865 0.626459 0.287578 K\n0.489349 0.126856 0.288831 K\n0.488419 0.627949 0.287692 K\n0.510532 0.371539 0.713795 K\n0.511506 0.872209 0.711235 K\n0.989352 0.372077 0.711476 K\n0.989680 0.872713 0.710824 K\n0.751648 0.879782 0.350418 Co\n0.250741 0.619567 0.648746 Co\n0.741957 0.381327 0.354721 Co\n0.250196 0.119815 0.648400 Co\n0.250116 0.366853 0.420470 P\n0.250713 0.866546 0.419824 P\n0.749933 0.132560 0.580010 P\n0.750641 0.633303 0.579296 P\n0.749135 0.372643 0.084409 C\n0.750374 0.872056 0.083497 C\n0.250113 0.128015 0.916127 C\n0.249800 0.628079 0.915800 C\n0.250996 0.130155 0.050449 O\n0.249047 0.630579 0.050074 O\n0.750877 0.369774 0.949941 O\n0.749499 0.869925 0.949191 O\n0.744153 0.472738 0.152957 O\n0.750166 0.971784 0.153253 O\n0.246892 0.028305 0.846409 O\n0.250096 0.528155 0.846490 O\n0.752638 0.275420 0.159037 O\n0.751646 0.774661 0.157851 O\n0.252291 0.225417 0.841813 O\n0.250284 0.725278 0.841055 O\n0.249199 0.240551 0.487320 O\n0.250258 0.740531 0.486926 O\n0.750030 0.257786 0.510537 O\n0.750558 0.759317 0.512590 O\n0.749751 0.035542 0.465607 O\n0.749685 0.537455 0.463074 O\n0.252170 0.462206 0.537067 O\n0.251178 0.962820 0.535408 O\n0.069698 0.380972 0.326538 O\n0.069113 0.879684 0.325778 O\n0.431681 0.379509 0.325904 O\n0.431903 0.879077 0.325060 O\n0.568751 0.121012 0.674829 O\n0.569401 0.619937 0.673725 O\n0.931289 0.120803 0.674375 O\n0.931946 0.619844 0.673394 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-K-O-P",
"density": 2.9075638073431223,
"density_atomic": 0.06872618277357852,
"volume": 756.6257560283294,
"volume_molar": 8.762513087392344,
"formula_full": "K12 Co4 P4 C4 O28",
"formula_reduced": "K3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -355.38524018,
"energy_per_atom": -6.834331541923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.59724018,
"band_gap": 2.9857,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0022452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.598000Z",
"spacegroup": 4
},
{
"id": "mp-133",
"created_at": "2022-09-04T14:47:11.212721Z",
"structure_string": "Sb1\n1.0\n3.102692 0.000000 0.000000\n0.000000 3.102692 0.000000\n0.000000 0.000000 3.102692\nSb\n1\ndirect\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Sb"
],
"chemical_system": "Sb",
"density": 6.7692061319205505,
"density_atomic": 0.03347988844774001,
"volume": 29.868677775343752,
"volume_molar": 17.987338187820377,
"formula_full": "Sb1",
"formula_reduced": "Sb",
"formula_anonymous": "A",
"energy": -4.07843691,
"energy_per_atom": -4.07843691,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.07843691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.716000Z",
"spacegroup": 221
},
{
"id": "mp-1210844",
"created_at": "2022-09-04T14:47:11.216150Z",
"structure_string": "Na24 Pr8 P16 O64\n1.0\n5.409742 0.000000 0.000000\n0.000000 14.107239 0.000000\n0.000000 0.000000 18.877794\nNa Pr P O\n24 8 16 64\ndirect\n0.016200 0.783702 0.506877 Na\n0.983800 0.216298 0.006877 Na\n0.983800 0.283702 0.506877 Na\n0.016200 0.716298 0.006877 Na\n0.011510 0.047894 0.852059 Na\n0.988490 0.952106 0.352059 Na\n0.988490 0.547894 0.852059 Na\n0.011510 0.452106 0.352059 Na\n0.009003 0.137924 0.671487 Na\n0.990997 0.862076 0.171487 Na\n0.990997 0.637924 0.671487 Na\n0.009003 0.362076 0.171487 Na\n0.525138 0.202699 0.768587 Na\n0.474862 0.797301 0.268587 Na\n0.474862 0.702699 0.768587 Na\n0.525138 0.297301 0.268587 Na\n0.460286 0.032362 0.612027 Na\n0.539714 0.967638 0.112027 Na\n0.539714 0.532362 0.612027 Na\n0.460286 0.467638 0.112027 Na\n0.502301 0.114858 0.949756 Na\n0.497699 0.885142 0.449756 Na\n0.497699 0.614858 0.949756 Na\n0.502301 0.385142 0.449756 Na\n0.070243 0.386092 0.697744 Pr\n0.929757 0.613908 0.197744 Pr\n0.929757 0.886092 0.697744 Pr\n0.070243 0.113908 0.197744 Pr\n0.443771 0.364652 0.925179 Pr\n0.556229 0.635348 0.425179 Pr\n0.556229 0.864652 0.925179 Pr\n0.443771 0.135348 0.425179 Pr\n0.031061 0.524762 0.519614 P\n0.968939 0.475238 0.019614 P\n0.968939 0.024762 0.519614 P\n0.031061 0.975238 0.019614 P\n0.013401 0.770732 0.847001 P\n0.986599 0.229268 0.347001 P\n0.986599 0.270732 0.847001 P\n0.013401 0.729268 0.347001 P\n0.525150 0.480039 0.775953 P\n0.474850 0.519961 0.275953 P\n0.474850 0.980039 0.775953 P\n0.525150 0.019961 0.275953 P\n0.539325 0.273569 0.603294 P\n0.460675 0.726431 0.103294 P\n0.460675 0.773569 0.603294 P\n0.539325 0.226431 0.103294 P\n0.415980 0.195884 0.648685 O\n0.584020 0.804116 0.148685 O\n0.584020 0.695884 0.648685 O\n0.415980 0.304116 0.148685 O\n0.307638 0.530422 0.737016 O\n0.692362 0.469578 0.237016 O\n0.692362 0.030422 0.737016 O\n0.307638 0.969578 0.237016 O\n0.099653 0.121531 0.505136 O\n0.900347 0.878469 0.005136 O\n0.900347 0.621531 0.505136 O\n0.099653 0.378469 0.005136 O\n0.198312 0.220364 0.888509 O\n0.801688 0.779636 0.388509 O\n0.801688 0.720364 0.888509 O\n0.198312 0.279636 0.388509 O\n0.313759 0.533451 0.502538 O\n0.686241 0.466549 0.002538 O\n0.686241 0.033451 0.502538 O\n0.313759 0.966549 0.002538 O\n0.089120 0.552999 0.973063 O\n0.910880 0.447001 0.473063 O\n0.910880 0.052999 0.973063 O\n0.089120 0.947001 0.473063 O\n0.227657 0.007374 0.739687 O\n0.772343 0.992626 0.239687 O\n0.772343 0.507374 0.739687 O\n0.227657 0.492626 0.239687 O\n0.405955 0.370236 0.615807 O\n0.594045 0.629764 0.115807 O\n0.594045 0.870236 0.615807 O\n0.405955 0.129764 0.115807 O\n0.479755 0.371145 0.773556 O\n0.520245 0.628855 0.273556 O\n0.520245 0.871145 0.773556 O\n0.479755 0.128855 0.273556 O\n0.033393 0.379372 0.849112 O\n0.966607 0.620628 0.349112 O\n0.966607 0.879372 0.849112 O\n0.033393 0.120628 0.349112 O\n0.180377 0.783076 0.623889 O\n0.819623 0.216924 0.123889 O\n0.819623 0.283076 0.623889 O\n0.180377 0.716924 0.123889 O\n0.010375 0.738056 0.768271 O\n0.989625 0.261944 0.268271 O\n0.989625 0.238056 0.768271 O\n0.010375 0.761944 0.268271 O\n0.470233 0.011634 0.854985 O\n0.529767 0.988366 0.354985 O\n0.529767 0.511634 0.854985 O\n0.470233 0.488366 0.354985 O\n0.004116 0.002373 0.599979 O\n0.995884 0.997627 0.099979 O\n0.995884 0.502373 0.599979 O\n0.004116 0.497627 0.099979 O\n0.735173 0.243686 0.881125 O\n0.264827 0.756314 0.381125 O\n0.264827 0.743686 0.881125 O\n0.735173 0.256314 0.381125 O\n0.527228 0.251001 0.522469 O\n0.472772 0.748999 0.022469 O\n0.472772 0.751001 0.522469 O\n0.527228 0.248999 0.022469 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"Pr",
"P",
"O"
],
"chemical_system": "Na-O-P-Pr",
"density": 3.6866629433956843,
"density_atomic": 0.07774065628641683,
"volume": 1440.6876060752925,
"volume_molar": 7.746449602654324,
"formula_full": "Na24 Pr8 P16 O64",
"formula_reduced": "Na3Pr(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -802.1431051999999,
"energy_per_atom": -7.161992010714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.1751052,
"band_gap": 4.9068,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.663000Z",
"spacegroup": 29
},
{
"id": "mp-1523147",
"created_at": "2022-09-04T14:47:11.215781Z",
"structure_string": "Sr1 Nd1 Mg1 W1 O6\n1.0\n-0.000000 -3.994897 -3.994897\n3.994897 -0.000000 -3.994897\n3.994897 -3.994897 0.000000\nSr Nd Mg W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Nd\n-0.000000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 W\n0.747413 0.252587 0.252587 O\n0.252587 0.747413 0.747413 O\n0.747413 0.252587 0.747413 O\n0.252587 0.747413 0.252587 O\n0.747413 0.747413 0.252587 O\n0.252587 0.252587 0.747413 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-Nd-O-Sr-W",
"density": 6.980232476914881,
"density_atomic": 0.07842476843996063,
"volume": 127.51073670884554,
"volume_molar": 7.678876048719671,
"formula_full": "Sr1 Nd1 Mg1 W1 O6",
"formula_reduced": "SrNdMgWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.65716167000001,
"energy_per_atom": -7.965716167000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.09716167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.739000Z",
"spacegroup": 216
},
{
"id": "mp-1398106",
"created_at": "2022-09-04T14:47:11.220704Z",
"structure_string": "Ca2 Mn2 F8\n1.0\n-2.724260 2.724260 5.425154\n2.724260 -2.724260 5.425154\n2.724260 2.724260 -5.425154\nCa Mn F\n2 2 8\ndirect\n0.750000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.911377 0.411377 0.074177 F\n0.662801 0.162801 0.074177 F\n0.088623 0.588623 0.925823 F\n0.588623 0.662801 0.500000 F\n0.337199 0.837199 0.925823 F\n0.837199 0.911377 0.500000 F\n0.411377 0.337199 0.500000 F\n0.162801 0.088623 0.500000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"F"
],
"chemical_system": "Ca-F-Mn",
"density": 3.526391788487851,
"density_atomic": 0.07450957333891878,
"volume": 161.05312998392932,
"volume_molar": 8.082371821681658,
"formula_full": "Ca2 Mn2 F8",
"formula_reduced": "CaMnF4",
"formula_anonymous": "ABC4",
"energy": -80.38808659,
"energy_per_atom": -6.699007215833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.35608659,
"band_gap": 0.9425999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.742000Z",
"spacegroup": 140
},
{
"id": "mp-753151",
"created_at": "2022-09-04T14:47:11.303147Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n5.202898 0.003444 0.003944\n2.052836 4.780519 0.004296\n0.004926 0.003703 6.304511\nLi V Co O\n2 2 2 8\ndirect\n0.337178 0.337164 0.750036 Li\n0.662821 0.662836 0.249964 Li\n0.647098 0.647125 0.750261 V\n0.352903 0.352877 0.249739 V\n0.000000 0.000000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.238519 0.238480 0.028537 O\n0.237966 0.237885 0.472089 O\n0.762033 0.762114 0.527913 O\n0.761480 0.761520 0.971463 O\n0.235642 0.724741 0.249278 O\n0.275165 0.764462 0.750743 O\n0.724835 0.235539 0.249257 O\n0.764359 0.275258 0.750722 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 3.830553694825959,
"density_atomic": 0.08930589690800284,
"volume": 156.76456409616372,
"volume_molar": 6.743273365479573,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
"energy": -105.50424079,
"energy_per_atom": -7.536017199285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.33224079,
"band_gap": 1.9367,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0005702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.266000Z",
"spacegroup": 63
},
{
"id": "mp-622620",
"created_at": "2022-09-04T14:47:11.342543Z",
"structure_string": "Er4 Ni4 Sn4\n1.0\n4.447549 0.000000 0.000000\n0.000000 7.075202 0.000000\n0.000000 0.000000 7.692741\nEr Ni Sn\n4 4 4\ndirect\n0.250000 0.008157 0.796531 Er\n0.250000 0.508157 0.703469 Er\n0.750000 0.491843 0.296531 Er\n0.750000 0.991843 0.203469 Er\n0.250000 0.300582 0.086894 Ni\n0.750000 0.699418 0.913106 Ni\n0.250000 0.800582 0.413106 Ni\n0.750000 0.199418 0.586894 Ni\n0.250000 0.694270 0.086373 Sn\n0.250000 0.194270 0.413627 Sn\n0.750000 0.305730 0.913627 Sn\n0.750000 0.805730 0.586373 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Ni",
"Sn"
],
"chemical_system": "Er-Ni-Sn",
"density": 9.457194056288108,
"density_atomic": 0.04957246902007639,
"volume": 242.06984717949211,
"volume_molar": 12.148155778888256,
"formula_full": "Er4 Ni4 Sn4",
"formula_reduced": "ErNiSn",
"formula_anonymous": "ABC",
"energy": -65.44910907,
"energy_per_atom": -5.4540924225000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.44910907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.338000Z",
"spacegroup": 62
},
{
"id": "mp-1517993",
"created_at": "2022-09-04T14:47:11.346700Z",
"structure_string": "Eu2 Hf1 Sn1 O6\n1.0\n0.000000 -4.118300 -4.118300\n4.118300 0.000000 -4.118300\n4.118300 -4.118300 0.000000\nEu Hf Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749852 0.250148 0.250148 O\n0.250148 0.749852 0.749852 O\n0.749852 0.250148 0.749852 O\n0.250148 0.749852 0.250148 O\n0.749852 0.749852 0.250148 O\n0.250148 0.250148 0.749852 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Hf",
"Sn",
"O"
],
"chemical_system": "Eu-Hf-O-Sn",
"density": 8.286582259716678,
"density_atomic": 0.07158401686209535,
"volume": 139.69598855097396,
"volume_molar": 8.412689066613137,
"formula_full": "Eu2 Hf1 Sn1 O6",
"formula_reduced": "Eu2HfSnO6",
"formula_anonymous": "ABC2D6",
"energy": -95.64076178,
"energy_per_atom": -9.564076178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.51876178,
"band_gap": 0.2862,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.512000Z",
"spacegroup": 225
},
{
"id": "mp-542453",
"created_at": "2022-09-04T14:47:10.955606Z",
"structure_string": "Nb8 P8 O40\n1.0\n5.392854 0.000000 0.000000\n0.000000 13.283289 0.000000\n0.000000 6.823348 11.659018\nNb P O\n8 8 40\ndirect\n0.243194 0.936980 0.697269 Nb\n0.743194 0.063020 0.802731 Nb\n0.756806 0.063020 0.302731 Nb\n0.256806 0.936980 0.197269 Nb\n0.253641 0.436673 0.365991 Nb\n0.753641 0.563327 0.134009 Nb\n0.746359 0.563327 0.634009 Nb\n0.246359 0.436673 0.865991 Nb\n0.260365 0.653868 0.937537 P\n0.760365 0.346132 0.562463 P\n0.739635 0.346132 0.062463 P\n0.239635 0.653868 0.437537 P\n0.764757 0.846345 0.090782 P\n0.264757 0.153655 0.409218 P\n0.235243 0.153655 0.909218 P\n0.735243 0.846345 0.590782 P\n0.247265 0.784201 0.843298 O\n0.747265 0.215799 0.656702 O\n0.752735 0.215799 0.156702 O\n0.252735 0.784201 0.343298 O\n0.238937 0.081367 0.541172 O\n0.738937 0.918633 0.958828 O\n0.761063 0.918633 0.458828 O\n0.261063 0.081367 0.041172 O\n0.529389 0.992512 0.741455 O\n0.029389 0.007488 0.758545 O\n0.470611 0.007488 0.258545 O\n0.970611 0.992512 0.241455 O\n0.478245 0.864810 0.627385 O\n0.978245 0.135190 0.872615 O\n0.521755 0.135190 0.372615 O\n0.021755 0.864810 0.127385 O\n0.942605 0.879423 0.646937 O\n0.442605 0.120577 0.853063 O\n0.057395 0.120577 0.353063 O\n0.557395 0.879423 0.146937 O\n0.234535 0.283960 0.372106 O\n0.734535 0.716040 0.127894 O\n0.765465 0.716040 0.627894 O\n0.265465 0.283960 0.872106 O\n0.278262 0.580433 0.379198 O\n0.778262 0.419567 0.120802 O\n0.721738 0.419567 0.620802 O\n0.221738 0.580433 0.879198 O\n0.473672 0.502260 0.235794 O\n0.973672 0.497740 0.264206 O\n0.526328 0.497740 0.764206 O\n0.026328 0.502260 0.735794 O\n0.016678 0.370821 0.505613 O\n0.516678 0.629179 0.994387 O\n0.983322 0.629179 0.494387 O\n0.483322 0.370821 0.005613 O\n0.552719 0.371542 0.475318 O\n0.052719 0.628458 0.024682 O\n0.447281 0.628458 0.524682 O\n0.947281 0.371542 0.975318 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P",
"density": 3.2428089589394395,
"density_atomic": 0.06705046125617033,
"volume": 835.1918681968291,
"volume_molar": 8.981505342658343,
"formula_full": "Nb8 P8 O40",
"formula_reduced": "NbPO5",
"formula_anonymous": "ABC5",
"energy": -486.06518212,
"energy_per_atom": -8.679735395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.58518212,
"band_gap": 2.3481,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.867000Z",
"spacegroup": 14
},
{
"id": "mp-1215560",
"created_at": "2022-09-04T14:47:10.959668Z",
"structure_string": "Zr3 Nb1 Zn8\n1.0\n8.592200 -2.604015 0.000000\n8.592200 2.604015 0.000000\n7.803009 0.000000 4.440704\nZr Nb Zn\n3 1 8\ndirect\n0.625029 0.625029 0.625029 Zr\n0.001592 0.001592 0.001592 Zr\n0.498677 0.498677 0.498677 Zr\n0.124990 0.124990 0.124990 Nb\n0.563256 0.064757 0.563256 Zn\n0.062700 0.558382 0.062700 Zn\n0.064757 0.563256 0.563256 Zn\n0.558382 0.062700 0.062700 Zn\n0.812082 0.812082 0.812082 Zn\n0.312580 0.312580 0.312580 Zn\n0.563256 0.563256 0.064757 Zn\n0.062700 0.062700 0.558382 Zn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Nb",
"Zn"
],
"chemical_system": "Nb-Zn-Zr",
"density": 7.435949080586854,
"density_atomic": 0.06038812780588361,
"volume": 198.7145559235377,
"volume_molar": 9.972391890270297,
"formula_full": "Zr3 Nb1 Zn8",
"formula_reduced": "Zr3NbZn8",
"formula_anonymous": "AB3C8",
"energy": -48.86420853,
"energy_per_atom": -4.0720173775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.86420853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2945117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.283000Z",
"spacegroup": 160
},
{
"id": "mp-1197125",
"created_at": "2022-09-04T14:47:10.966377Z",
"structure_string": "K12 Al8 As12 O48\n1.0\n8.845711 0.000000 0.000000\n0.000000 9.007810 0.000000\n0.000000 0.000000 17.742187\nK Al As O\n12 8 12 48\ndirect\n0.840071 0.510371 0.097926 K\n0.340071 0.489629 0.902074 K\n0.340071 0.989629 0.597926 K\n0.840071 0.010371 0.402074 K\n0.308915 0.450987 0.144395 K\n0.808915 0.549013 0.855605 K\n0.808915 0.049013 0.644395 K\n0.308915 0.950987 0.355605 K\n0.117174 0.180566 0.011124 K\n0.617174 0.819434 0.988876 K\n0.617174 0.319434 0.511124 K\n0.117174 0.680566 0.488876 K\n0.146364 0.847992 0.160299 Al\n0.646364 0.152008 0.839701 Al\n0.646364 0.652008 0.660299 Al\n0.146364 0.347992 0.339701 Al\n0.655574 0.632238 0.331946 Al\n0.155574 0.367762 0.668054 Al\n0.155574 0.867762 0.831946 Al\n0.655574 0.132238 0.168054 Al\n0.000963 0.657466 0.285391 As\n0.500963 0.342534 0.714609 As\n0.500963 0.842534 0.785391 As\n0.000963 0.157466 0.214609 As\n0.512558 0.793731 0.186244 As\n0.012558 0.206269 0.813756 As\n0.012558 0.706269 0.686244 As\n0.512558 0.293731 0.313756 As\n0.084058 0.736212 0.997207 As\n0.584058 0.263788 0.002793 As\n0.584058 0.763788 0.497207 As\n0.084058 0.236212 0.502793 As\n0.032519 0.790771 0.349345 O\n0.532519 0.209229 0.650655 O\n0.532519 0.709229 0.849345 O\n0.032519 0.290771 0.150655 O\n0.135061 0.518481 0.291329 O\n0.635061 0.481519 0.708671 O\n0.635061 0.981519 0.791329 O\n0.135061 0.018481 0.208671 O\n0.010087 0.716841 0.192376 O\n0.510087 0.283159 0.807624 O\n0.510087 0.783159 0.692376 O\n0.010087 0.216841 0.307624 O\n0.826520 0.571195 0.290407 O\n0.326520 0.428805 0.709593 O\n0.326520 0.928805 0.790407 O\n0.826520 0.071195 0.209593 O\n0.587284 0.671096 0.126275 O\n0.087284 0.328904 0.873725 O\n0.087284 0.828904 0.626275 O\n0.587284 0.171096 0.373725 O\n0.537236 0.975886 0.159090 O\n0.037236 0.024114 0.840910 O\n0.037236 0.524114 0.659090 O\n0.537236 0.475886 0.340910 O\n0.569291 0.778036 0.279428 O\n0.069291 0.221964 0.720572 O\n0.069291 0.721964 0.779428 O\n0.569291 0.278036 0.220572 O\n0.318995 0.769032 0.190601 O\n0.818995 0.230968 0.809399 O\n0.818995 0.730968 0.690601 O\n0.318995 0.269032 0.309399 O\n0.154053 0.574259 0.030666 O\n0.654053 0.425741 0.969334 O\n0.654053 0.925741 0.530666 O\n0.154053 0.074259 0.469334 O\n0.197048 0.791769 0.920868 O\n0.697048 0.208231 0.079132 O\n0.697048 0.708231 0.420868 O\n0.197048 0.291769 0.579132 O\n0.899560 0.734026 0.973501 O\n0.399560 0.265974 0.026499 O\n0.399560 0.765974 0.473501 O\n0.899560 0.234026 0.526499 O\n0.120671 0.879840 0.063053 O\n0.620671 0.120160 0.936947 O\n0.620671 0.620160 0.563053 O\n0.120671 0.379840 0.436947 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Al",
"As",
"O"
],
"chemical_system": "Al-As-K-O",
"density": 2.762732293562466,
"density_atomic": 0.05658885038047729,
"volume": 1413.7060474301377,
"volume_molar": 10.641921013609405,
"formula_full": "K12 Al8 As12 O48",
"formula_reduced": "K3Al2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -524.53223757,
"energy_per_atom": -6.556652969625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.55623757,
"band_gap": 3.2748,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.303000Z",
"spacegroup": 33
},
{
"id": "mp-1044081",
"created_at": "2022-09-04T14:47:07.112776Z",
"structure_string": "Ca4 Cu4 Bi4 O20\n1.0\n11.014634 0.000000 0.000000\n0.000000 5.617450 0.000000\n0.000000 1.654526 7.767446\nCa Cu Bi O\n4 4 4 20\ndirect\n0.095597 0.531799 0.788819 Ca\n0.904403 0.468201 0.211181 Ca\n0.595597 0.468201 0.711181 Ca\n0.404403 0.531799 0.288819 Ca\n0.359053 0.139113 0.033136 Cu\n0.640947 0.860887 0.966864 Cu\n0.859053 0.860887 0.466864 Cu\n0.140947 0.139113 0.533136 Cu\n0.899875 0.995443 0.841016 Bi\n0.100125 0.004557 0.158984 Bi\n0.600125 0.995443 0.341016 Bi\n0.399875 0.004557 0.658984 Bi\n0.917329 0.723081 0.684904 O\n0.001886 0.225273 0.644163 O\n0.788472 0.105063 0.298144 O\n0.464004 0.758166 0.498369 O\n0.707472 0.767572 0.538014 O\n0.792528 0.767572 0.038014 O\n0.498114 0.225273 0.144163 O\n0.501886 0.774727 0.855837 O\n0.535996 0.241834 0.501631 O\n0.417329 0.276919 0.815096 O\n0.292528 0.232428 0.461986 O\n0.082671 0.276919 0.315096 O\n0.582671 0.723081 0.184904 O\n0.207472 0.232428 0.961986 O\n0.964004 0.241834 0.001631 O\n0.035996 0.758166 0.998369 O\n0.211528 0.894937 0.701856 O\n0.998114 0.774727 0.355837 O\n0.288472 0.894937 0.201856 O\n0.711528 0.105063 0.798144 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Cu-O",
"density": 5.425920219254715,
"density_atomic": 0.06658286052810605,
"volume": 480.60416368702147,
"volume_molar": 9.044581011141638,
"formula_full": "Ca4 Cu4 Bi4 O20",
"formula_reduced": "CaCuBiO5",
"formula_anonymous": "ABCD5",
"energy": -191.53094956,
"energy_per_atom": -5.98534217375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.79094956,
"band_gap": 0.6036999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.635000Z",
"spacegroup": 14
}
]
}