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_theoretical&page=1735",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=1733",
"results": [
{
"id": "mp-1192507",
"created_at": "2022-09-04T14:47:08.191712Z",
"structure_string": "Y4 Ge8 Rh16\n1.0\n4.233001 0.000000 0.000000\n0.000000 9.173925 0.000000\n0.000000 0.000000 11.548204\nY Ge Rh\n4 8 16\ndirect\n0.250000 0.148982 0.825404 Y\n0.250000 0.351018 0.325404 Y\n0.750000 0.851018 0.174596 Y\n0.750000 0.648982 0.674596 Y\n0.250000 0.414321 0.638830 Ge\n0.250000 0.085679 0.138830 Ge\n0.750000 0.585679 0.361170 Ge\n0.750000 0.914321 0.861170 Ge\n0.250000 0.617980 0.059402 Ge\n0.250000 0.882020 0.559402 Ge\n0.750000 0.382020 0.940598 Ge\n0.750000 0.117980 0.440598 Ge\n0.250000 0.615046 0.498377 Rh\n0.250000 0.884954 0.998377 Rh\n0.750000 0.384954 0.501623 Rh\n0.750000 0.115046 0.001623 Rh\n0.250000 0.687835 0.269143 Rh\n0.250000 0.812165 0.769143 Rh\n0.750000 0.312165 0.730857 Rh\n0.750000 0.187835 0.230857 Rh\n0.250000 0.171100 0.559823 Rh\n0.250000 0.328900 0.059823 Rh\n0.750000 0.828900 0.440177 Rh\n0.750000 0.671100 0.940177 Rh\n0.250000 0.003094 0.344936 Rh\n0.250000 0.496906 0.844936 Rh\n0.750000 0.996906 0.655064 Rh\n0.750000 0.503094 0.155064 Rh\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Y",
"density": 9.565207704596496,
"density_atomic": 0.062436712484891715,
"volume": 448.4541047348605,
"volume_molar": 9.645191939689687,
"formula_full": "Y4 Ge8 Rh16",
"formula_reduced": "Y(GeRh2)2",
"formula_anonymous": "AB2C4",
"energy": -201.75684796,
"energy_per_atom": -7.205601712857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.75684796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.643000Z",
"spacegroup": 62
},
{
"id": "mp-723122",
"created_at": "2022-09-04T14:46:56.247228Z",
"structure_string": "Co2 N4 O24\n1.0\n3.083357 8.171535 0.000000\n-3.083357 8.171535 0.000000\n0.000000 6.388230 10.633411\nCo N O\n2 4 24\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.766382 0.306584 0.359774 N\n0.693416 0.233618 0.140226 N\n0.233618 0.693416 0.640226 N\n0.306584 0.766382 0.859774 N\n0.106628 0.640749 0.445920 O\n0.359251 0.893372 0.054080 O\n0.893372 0.359251 0.554080 O\n0.640749 0.106628 0.945920 O\n0.197949 0.298667 0.398049 O\n0.701333 0.802051 0.101951 O\n0.802051 0.701333 0.601951 O\n0.298667 0.197949 0.898049 O\n0.275265 0.262410 0.060455 O\n0.737590 0.724735 0.439545 O\n0.724735 0.737590 0.939545 O\n0.262410 0.275265 0.560455 O\n0.818455 0.285137 0.079477 O\n0.714863 0.181545 0.420523 O\n0.181545 0.714863 0.920523 O\n0.285137 0.818455 0.579477 O\n0.604970 0.526951 0.340174 O\n0.473049 0.395030 0.159826 O\n0.395030 0.473049 0.659826 O\n0.526951 0.604970 0.840174 O\n0.979162 0.208413 0.319342 O\n0.791587 0.020838 0.180658 O\n0.020838 0.791587 0.680658 O\n0.208413 0.979162 0.819342 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Co",
"N",
"O"
],
"chemical_system": "Co-N-O",
"density": 1.728856292313527,
"density_atomic": 0.05598751630110403,
"volume": 535.8337354823583,
"volume_molar": 10.756220596771229,
"formula_full": "Co2 N4 O24",
"formula_reduced": "Co(NO6)2",
"formula_anonymous": "AB2C12",
"energy": -170.0346275,
"energy_per_atom": -5.667820916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.2706275,
"band_gap": 0.3052999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0089825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.616000Z",
"spacegroup": 15
},
{
"id": "mp-8688",
"created_at": "2022-09-04T14:47:08.196901Z",
"structure_string": "V4 Ge1 S8\n1.0\n0.000000 4.849025 4.849025\n4.849025 0.000000 4.849025\n4.849025 4.849025 0.000000\nV Ge S\n4 1 8\ndirect\n0.437775 0.854075 0.854075 V\n0.854075 0.437775 0.854075 V\n0.854075 0.854075 0.854075 V\n0.854075 0.854075 0.437775 V\n0.250000 0.250000 0.250000 Ge\n0.620416 0.620416 0.138751 S\n0.620416 0.620416 0.620416 S\n0.113343 0.113343 0.659971 S\n0.113343 0.113343 0.113343 S\n0.620416 0.138751 0.620416 S\n0.138751 0.620416 0.620416 S\n0.113343 0.659971 0.113343 S\n0.659971 0.113343 0.113343 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"V",
"Ge",
"S"
],
"chemical_system": "Ge-S-V",
"density": 3.8808132194895246,
"density_atomic": 0.05700987477219068,
"volume": 228.0306710363338,
"volume_molar": 10.56332921983121,
"formula_full": "V4 Ge1 S8",
"formula_reduced": "V4GeS8",
"formula_anonymous": "AB4C8",
"energy": -88.92473584,
"energy_per_atom": -6.8403642953846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.90073584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.330000Z",
"spacegroup": 216
},
{
"id": "mp-8491",
"created_at": "2022-09-04T14:46:59.029469Z",
"structure_string": "Li2 In2 P4 O14\n1.0\n8.612938 0.000000 0.000000\n0.000000 4.992702 0.000000\n0.000000 2.345068 6.753637\nLi In P O\n2 2 4 14\ndirect\n0.391209 0.809110 0.668254 Li\n0.891209 0.190890 0.331746 Li\n0.248376 0.214317 0.268135 In\n0.748376 0.785683 0.731865 In\n0.067038 0.600297 0.531096 P\n0.567038 0.399703 0.468904 P\n0.460815 0.789251 0.079254 P\n0.960815 0.210749 0.920746 P\n0.210755 0.793257 0.495947 O\n0.710755 0.206743 0.504053 O\n0.414176 0.232187 0.496205 O\n0.914176 0.767813 0.503795 O\n0.083395 0.411144 0.762465 O\n0.583395 0.588856 0.237535 O\n0.931818 0.946001 0.865603 O\n0.431818 0.053999 0.134397 O\n0.543552 0.857734 0.878991 O\n0.043552 0.142266 0.121009 O\n0.812005 0.377292 0.923546 O\n0.312005 0.622708 0.076454 O\n0.566561 0.601637 0.590665 O\n0.066561 0.398363 0.409335 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"In",
"P",
"O"
],
"chemical_system": "In-Li-O-P",
"density": 3.381498123633857,
"density_atomic": 0.07575267976574954,
"volume": 290.41876892052835,
"volume_molar": 7.949739571751524,
"formula_full": "Li2 In2 P4 O14",
"formula_reduced": "LiInP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.52646966999998,
"energy_per_atom": -7.16029407590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.90846967,
"band_gap": 3.9726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.217000Z",
"spacegroup": 4
},
{
"id": "mp-560855",
"created_at": "2022-09-04T14:46:58.482077Z",
"structure_string": "Sr2 Cr2 Sn2 P6 O24\n1.0\n8.085225 -4.294582 0.000000\n8.085225 4.294582 0.000000\n5.804097 0.000000 7.080025\nSr Cr Sn P O\n2 2 2 6 24\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.849935 0.849935 0.849935 Cr\n0.150065 0.150065 0.150065 Cr\n0.350752 0.350752 0.350752 Sn\n0.649248 0.649248 0.649248 Sn\n0.539573 0.960539 0.244893 P\n0.039461 0.755107 0.460427 P\n0.755107 0.460427 0.039461 P\n0.960539 0.244893 0.539573 P\n0.460427 0.039461 0.755107 P\n0.244893 0.539573 0.960539 P\n0.719167 0.475513 0.883416 O\n0.116584 0.280833 0.524487 O\n0.358713 0.982973 0.250410 O\n0.708996 0.955121 0.058107 O\n0.250410 0.358713 0.982973 O\n0.590696 0.767329 0.406972 O\n0.280833 0.524487 0.116584 O\n0.409304 0.232671 0.593028 O\n0.232671 0.593028 0.409304 O\n0.593028 0.409304 0.232671 O\n0.941893 0.291004 0.044879 O\n0.406972 0.590696 0.767329 O\n0.044879 0.941893 0.291004 O\n0.291004 0.044879 0.941893 O\n0.767329 0.406972 0.590696 O\n0.475513 0.883416 0.719167 O\n0.749590 0.641287 0.017027 O\n0.955121 0.058107 0.708996 O\n0.017027 0.749590 0.641287 O\n0.058107 0.708996 0.955121 O\n0.641287 0.017027 0.749590 O\n0.982973 0.250410 0.358713 O\n0.883416 0.719167 0.475513 O\n0.524487 0.116584 0.280833 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"Cr",
"Sn",
"P",
"O"
],
"chemical_system": "Cr-O-P-Sn-Sr",
"density": 3.66938419325309,
"density_atomic": 0.0732191535982319,
"volume": 491.6746265265395,
"volume_molar": 8.224816136286808,
"formula_full": "Sr2 Cr2 Sn2 P6 O24",
"formula_reduced": "SrCrSn(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -280.86424519,
"energy_per_atom": -7.8017845886111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.37824519,
"band_gap": 3.0852999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.248000Z",
"spacegroup": 148
},
{
"id": "mp-1194928",
"created_at": "2022-09-04T14:47:02.730932Z",
"structure_string": "Ca4 Ti8 Mn4 O24\n1.0\n7.598880 0.000000 0.000000\n0.000000 7.598880 0.000000\n0.000000 0.000000 7.710941\nCa Ti Mn O\n4 8 4 24\ndirect\n0.500000 0.500000 0.549039 Ca\n0.500000 0.500000 0.049039 Ca\n0.000000 0.000000 0.498193 Ca\n0.000000 0.000000 0.998193 Ca\n0.754842 0.742972 0.782299 Ti\n0.245158 0.257028 0.782299 Ti\n0.257028 0.754842 0.282299 Ti\n0.742972 0.245158 0.282299 Ti\n0.245158 0.742972 0.782299 Ti\n0.754842 0.257028 0.782299 Ti\n0.742972 0.754842 0.282299 Ti\n0.257028 0.245158 0.282299 Ti\n0.500000 0.000000 0.574962 Mn\n0.000000 0.500000 0.074962 Mn\n0.500000 0.000000 0.020250 Mn\n0.000000 0.500000 0.520250 Mn\n0.500000 0.696900 0.801746 O\n0.500000 0.303100 0.801746 O\n0.303100 0.500000 0.301746 O\n0.696900 0.500000 0.301746 O\n0.000000 0.703221 0.325539 O\n0.000000 0.296779 0.325539 O\n0.296779 0.000000 0.825539 O\n0.703221 0.000000 0.825539 O\n0.000000 0.803282 0.732297 O\n0.000000 0.196718 0.732297 O\n0.196718 0.000000 0.232297 O\n0.803282 0.000000 0.232297 O\n0.500000 0.789721 0.201707 O\n0.500000 0.210279 0.201707 O\n0.210279 0.500000 0.701707 O\n0.789721 0.500000 0.701707 O\n0.699047 0.801277 0.516395 O\n0.300953 0.198723 0.516395 O\n0.198723 0.699047 0.016395 O\n0.801277 0.300953 0.016395 O\n0.300953 0.801277 0.516395 O\n0.699047 0.198723 0.516395 O\n0.801277 0.699047 0.016395 O\n0.198723 0.300953 0.016395 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.277604012269971,
"density_atomic": 0.0898366272207237,
"volume": 445.2526907730204,
"volume_molar": 6.703435944009705,
"formula_full": "Ca4 Ti8 Mn4 O24",
"formula_reduced": "CaTi2MnO6",
"formula_anonymous": "ABC2D6",
"energy": -356.08438573,
"energy_per_atom": -8.90210964325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.92438573,
"band_gap": 1.5799999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9994819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.663000Z",
"spacegroup": 105
},
{
"id": "mp-1195185",
"created_at": "2022-09-04T14:47:08.219699Z",
"structure_string": "K8 Na4 Al12 F48\n1.0\n7.078585 0.000000 0.000000\n0.000000 11.439906 0.000000\n0.000000 0.000000 12.037444\nK Na Al F\n8 4 12 48\ndirect\n0.750000 0.559317 0.604874 K\n0.750000 0.059317 0.895126 K\n0.250000 0.440683 0.395126 K\n0.250000 0.940683 0.104874 K\n0.750000 0.455691 0.926267 K\n0.750000 0.955691 0.573733 K\n0.250000 0.544309 0.073733 K\n0.250000 0.044309 0.426267 K\n0.250000 0.986400 0.728869 Na\n0.250000 0.486400 0.771131 Na\n0.750000 0.013600 0.271131 Na\n0.750000 0.513600 0.228869 Na\n0.500315 0.252669 0.669418 Al\n0.999685 0.752669 0.830582 Al\n0.000315 0.747331 0.330582 Al\n0.499685 0.247331 0.169418 Al\n0.499685 0.747331 0.330582 Al\n0.000315 0.247331 0.169418 Al\n0.999685 0.252669 0.669418 Al\n0.500315 0.752669 0.830582 Al\n0.250000 0.206661 0.920330 Al\n0.250000 0.706661 0.579670 Al\n0.750000 0.793339 0.079670 Al\n0.750000 0.293339 0.420330 Al\n0.562123 0.300649 0.527609 F\n0.937877 0.800649 0.972391 F\n0.062123 0.699351 0.472391 F\n0.437877 0.199351 0.027609 F\n0.437877 0.699351 0.472391 F\n0.062123 0.199351 0.027609 F\n0.937877 0.300649 0.527609 F\n0.562123 0.800649 0.972391 F\n0.750000 0.210981 0.698830 F\n0.750000 0.710981 0.801170 F\n0.250000 0.789019 0.301170 F\n0.250000 0.289019 0.198830 F\n0.539431 0.396112 0.721407 F\n0.960569 0.896112 0.778593 F\n0.039431 0.603888 0.278593 F\n0.460569 0.103888 0.221407 F\n0.460569 0.603888 0.278593 F\n0.039431 0.103888 0.221407 F\n0.960569 0.396112 0.721407 F\n0.539431 0.896112 0.778593 F\n0.250000 0.291774 0.642660 F\n0.250000 0.791774 0.857340 F\n0.750000 0.708226 0.357340 F\n0.750000 0.208226 0.142660 F\n0.457610 0.108235 0.620947 F\n0.042390 0.608235 0.879053 F\n0.957610 0.891765 0.379053 F\n0.542390 0.391765 0.120947 F\n0.542390 0.891765 0.379053 F\n0.957610 0.391765 0.120947 F\n0.042390 0.108235 0.620947 F\n0.457610 0.608235 0.879053 F\n0.440063 0.204609 0.812833 F\n0.059937 0.704609 0.687167 F\n0.940063 0.795391 0.187167 F\n0.559937 0.295391 0.312833 F\n0.559937 0.795391 0.187167 F\n0.940063 0.295391 0.312833 F\n0.059937 0.204609 0.812833 F\n0.440063 0.704609 0.687167 F\n0.250000 0.360468 0.922021 F\n0.250000 0.860468 0.577979 F\n0.750000 0.639532 0.077979 F\n0.750000 0.139532 0.422021 F\n0.250000 0.051835 0.914084 F\n0.250000 0.551835 0.585916 F\n0.750000 0.948165 0.085916 F\n0.750000 0.448165 0.414084 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Na",
"Al",
"F"
],
"chemical_system": "Al-F-K-Na",
"density": 2.7945262392856924,
"density_atomic": 0.07386340247474238,
"volume": 974.7723173816753,
"volume_molar": 8.153077922533116,
"formula_full": "K8 Na4 Al12 F48",
"formula_reduced": "K2NaAl3F12",
"formula_anonymous": "AB2C3D12",
"energy": -413.35755694,
"energy_per_atom": -5.741077179722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.18155694,
"band_gap": 6.900399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.99e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.806000Z",
"spacegroup": 62
},
{
"id": "mp-28241",
"created_at": "2022-09-04T14:47:08.230958Z",
"structure_string": "Zr6 I12\n1.0\n5.540421 -7.466581 0.000000\n5.540421 7.466581 0.000000\n-4.521961 0.000000 8.123913\nZr I\n6 12\ndirect\n0.970736 0.910593 0.732558 Zr\n0.732558 0.970736 0.910593 Zr\n0.910593 0.732558 0.970736 Zr\n0.029264 0.089407 0.267442 Zr\n0.267442 0.029264 0.089407 Zr\n0.089407 0.267442 0.029264 Zr\n0.441067 0.366884 0.142015 I\n0.366884 0.142015 0.441067 I\n0.142015 0.441067 0.366884 I\n0.558933 0.633116 0.857985 I\n0.633116 0.857985 0.558933 I\n0.857985 0.558933 0.633116 I\n0.075642 0.222771 0.695232 I\n0.695232 0.075642 0.222771 I\n0.222771 0.695232 0.075642 I\n0.924358 0.777229 0.304768 I\n0.304768 0.924358 0.777229 I\n0.777229 0.304768 0.924358 I\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 5.114475464987056,
"density_atomic": 0.026780131057367176,
"volume": 672.1401012355474,
"volume_molar": 22.487346111561763,
"formula_full": "Zr6 I12",
"formula_reduced": "ZrI2",
"formula_anonymous": "AB2",
"energy": -88.75734283,
"energy_per_atom": -4.9309634905555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.20934283,
"band_gap": 0.0754000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9979953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.387000Z",
"spacegroup": 148
},
{
"id": "mp-560812",
"created_at": "2022-09-04T14:47:03.133952Z",
"structure_string": "K2 U4 P6 O24\n1.0\n8.790638 -4.618143 0.000000\n8.790638 4.618143 0.000000\n6.364507 0.000000 7.622049\nK U P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.849714 0.849714 0.849714 U\n0.150286 0.150286 0.150286 U\n0.650286 0.650286 0.650286 U\n0.349714 0.349714 0.349714 U\n0.543815 0.956185 0.250000 P\n0.250000 0.543815 0.956185 P\n0.750000 0.456185 0.043815 P\n0.956185 0.250000 0.543815 P\n0.043815 0.750000 0.456185 P\n0.456185 0.043815 0.750000 P\n0.731948 0.485920 0.882817 O\n0.914856 0.291006 0.072091 O\n0.708994 0.927909 0.085144 O\n0.208994 0.585144 0.427909 O\n0.014080 0.768052 0.617183 O\n0.382817 0.985920 0.231948 O\n0.791006 0.414856 0.572091 O\n0.291006 0.072091 0.914856 O\n0.427909 0.208994 0.585144 O\n0.768052 0.617183 0.014080 O\n0.617183 0.014080 0.768052 O\n0.117183 0.268052 0.514080 O\n0.485920 0.882817 0.731948 O\n0.414856 0.572091 0.791006 O\n0.085144 0.708994 0.927909 O\n0.572091 0.791006 0.414856 O\n0.268052 0.514080 0.117183 O\n0.514080 0.117183 0.268052 O\n0.985920 0.231948 0.382817 O\n0.585144 0.427909 0.208994 O\n0.231948 0.382817 0.985920 O\n0.927909 0.085144 0.708994 O\n0.882817 0.731948 0.485920 O\n0.072091 0.914856 0.291006 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"U",
"P",
"O"
],
"chemical_system": "K-O-P-U",
"density": 4.293561482428182,
"density_atomic": 0.058171866122581226,
"volume": 618.8558559242348,
"volume_molar": 10.35232520701673,
"formula_full": "K2 U4 P6 O24",
"formula_reduced": "KU2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -310.8782423,
"energy_per_atom": -8.635506730555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.39024230000007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9978665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.527000Z",
"spacegroup": 167
},
{
"id": "mp-1006390",
"created_at": "2022-09-04T14:46:55.990889Z",
"structure_string": "Ce8 Si6 Rh8\n1.0\n2.814275 10.293495 0.000000\n-2.814275 10.293495 0.000000\n0.000000 2.722587 7.420772\nCe Si Rh\n8 6 8\ndirect\n0.785695 0.553062 0.598238 Ce\n0.446938 0.214305 0.901762 Ce\n0.214305 0.446938 0.401762 Ce\n0.553062 0.785695 0.098238 Ce\n0.798606 0.072084 0.170248 Ce\n0.927916 0.201394 0.329752 Ce\n0.201394 0.927916 0.829752 Ce\n0.072084 0.798606 0.670248 Ce\n0.944238 0.712225 0.059350 Si\n0.287775 0.055762 0.440650 Si\n0.055762 0.287775 0.940650 Si\n0.712225 0.944238 0.559350 Si\n0.642796 0.357204 0.750000 Si\n0.357204 0.642796 0.250000 Si\n0.568357 0.303404 0.522264 Rh\n0.696596 0.431643 0.977736 Rh\n0.431643 0.696596 0.477736 Rh\n0.303404 0.568357 0.022264 Rh\n0.632956 0.926947 0.317316 Rh\n0.073053 0.367044 0.182684 Rh\n0.367044 0.073053 0.682684 Rh\n0.926947 0.632956 0.817316 Rh\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Rh"
],
"chemical_system": "Ce-Rh-Si",
"density": 8.159722169794106,
"density_atomic": 0.05116985734699828,
"volume": 429.9406162266849,
"volume_molar": 11.76892231526471,
"formula_full": "Ce8 Si6 Rh8",
"formula_reduced": "Ce4Si3Rh4",
"formula_anonymous": "A3B4C4",
"energy": -159.02789973,
"energy_per_atom": -7.228540896818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.45389973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8144341,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.010000Z",
"spacegroup": 15
},
{
"id": "mp-1194660",
"created_at": "2022-09-04T14:46:59.077419Z",
"structure_string": "K22 Cd4 Sb10\n1.0\n10.050016 0.000000 0.000000\n-3.675074 11.572811 0.000000\n-1.625428 -3.713329 12.345209\nK Cd Sb\n22 4 10\ndirect\n0.857832 0.574041 0.962889 K\n0.142168 0.425959 0.037111 K\n0.304885 0.893853 0.776314 K\n0.695115 0.106147 0.223686 K\n0.633374 0.166255 0.530774 K\n0.366626 0.833745 0.469226 K\n0.634786 0.673945 0.560567 K\n0.365214 0.326055 0.439433 K\n0.203370 0.557715 0.571293 K\n0.796630 0.442285 0.428707 K\n0.049766 0.705845 0.269193 K\n0.950234 0.294155 0.730807 K\n0.202594 0.078906 0.570566 K\n0.797406 0.921094 0.429434 K\n0.876245 0.094735 0.983044 K\n0.123755 0.905265 0.016956 K\n0.586751 0.227086 0.863952 K\n0.413249 0.772914 0.136048 K\n0.392441 0.247497 0.140640 K\n0.607559 0.752503 0.859360 K\n0.349544 0.411879 0.790194 K\n0.650456 0.588121 0.209806 K\n0.946210 0.958735 0.718629 Cd\n0.053790 0.041265 0.281371 Cd\n0.946140 0.624168 0.715224 Cd\n0.053860 0.375832 0.284776 Cd\n0.000960 0.765210 0.555348 Sb\n0.999040 0.234790 0.444652 Sb\n0.660850 0.456281 0.692329 Sb\n0.339150 0.543719 0.307671 Sb\n0.662936 0.973041 0.699761 Sb\n0.337064 0.026959 0.300239 Sb\n0.191961 0.147855 0.865563 Sb\n0.808039 0.852145 0.134437 Sb\n0.189711 0.631353 0.865030 Sb\n0.810289 0.368647 0.134970 Sb\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Cd",
"Sb"
],
"chemical_system": "Cd-K-Sb",
"density": 2.922941693727835,
"density_atomic": 0.025072546201448314,
"volume": 1435.833429550943,
"volume_molar": 24.018863946303675,
"formula_full": "K22 Cd4 Sb10",
"formula_reduced": "K11Cd2Sb5",
"formula_anonymous": "A2B5C11",
"energy": -86.89304468,
"energy_per_atom": -2.4136956855555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.97304468,
"band_gap": 0.5584,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.427000Z",
"spacegroup": 2
},
{
"id": "mp-558170",
"created_at": "2022-09-04T14:47:08.201667Z",
"structure_string": "Rb12 P4 O16\n1.0\n6.266000 0.000000 0.000000\n0.000000 8.575740 0.000000\n0.000000 0.000000 11.882763\nRb P O\n12 4 16\ndirect\n0.139796 0.250000 0.073369 Rb\n0.691121 0.492338 0.143854 Rb\n0.860204 0.750000 0.926631 Rb\n0.191121 0.507662 0.356146 Rb\n0.691121 0.007662 0.143854 Rb\n0.191121 0.992338 0.356146 Rb\n0.639796 0.750000 0.426631 Rb\n0.308879 0.992338 0.856146 Rb\n0.308879 0.507662 0.856146 Rb\n0.808879 0.007662 0.643854 Rb\n0.808879 0.492338 0.643854 Rb\n0.360204 0.250000 0.573369 Rb\n0.778332 0.250000 0.385023 P\n0.278332 0.750000 0.114977 P\n0.221668 0.750000 0.614977 P\n0.721668 0.250000 0.885023 P\n0.363579 0.599954 0.609307 O\n0.410151 0.750000 0.227430 O\n0.863579 0.400046 0.890693 O\n0.136421 0.900046 0.109307 O\n0.863579 0.099954 0.890693 O\n0.560007 0.250000 0.986373 O\n0.060007 0.750000 0.513627 O\n0.939993 0.250000 0.486373 O\n0.636421 0.099954 0.390693 O\n0.363579 0.900046 0.609307 O\n0.439993 0.750000 0.013627 O\n0.636421 0.400046 0.390693 O\n0.089849 0.750000 0.727430 O\n0.910151 0.250000 0.272570 O\n0.589849 0.250000 0.772570 O\n0.136421 0.599954 0.109307 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"P",
"O"
],
"chemical_system": "O-P-Rb",
"density": 3.6551080671120064,
"density_atomic": 0.05011532451671475,
"volume": 638.5272430856389,
"volume_molar": 12.01656542798892,
"formula_full": "Rb12 P4 O16",
"formula_reduced": "Rb3PO4",
"formula_anonymous": "AB3C4",
"energy": -192.48164272,
"energy_per_atom": -6.015051335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.48964272,
"band_gap": 3.6648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.685000Z",
"spacegroup": 62
}
]
}