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=-updated_at&page=10265",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10263",
"results": [
{
"id": "mp-771038",
"created_at": "2022-09-04T14:40:21.528693Z",
"structure_string": "Na6 Cr2 As2 C2 O14\n1.0\n9.321999 -0.000305 0.167568\n-0.000223 6.867161 -0.000090\n0.081997 -0.000073 5.352453\nNa Cr As C O\n6 2 2 2 14\ndirect\n0.084410 0.249959 0.792664 Na\n0.256377 0.002285 0.250777 Na\n0.256385 0.497651 0.250758 Na\n0.743644 0.502274 0.749304 Na\n0.743629 0.997643 0.749344 Na\n0.915603 0.749953 0.207341 Na\n0.347009 0.750217 0.771280 Cr\n0.652898 0.249979 0.228083 Cr\n0.419361 0.250083 0.686952 As\n0.580640 0.749986 0.313138 As\n0.049219 0.749987 0.709751 C\n0.950799 0.249972 0.290237 C\n0.089086 0.249961 0.252697 O\n0.130838 0.750039 0.905793 O\n0.106889 0.749983 0.486871 O\n0.311935 0.053387 0.770521 O\n0.311973 0.446818 0.770503 O\n0.440322 0.249980 0.362839 O\n0.415310 0.749998 0.186274 O\n0.584672 0.249978 0.813903 O\n0.559678 0.750037 0.637276 O\n0.688035 0.553240 0.229621 O\n0.688060 0.946682 0.229546 O\n0.893111 0.249970 0.513093 O\n0.869194 0.249993 0.094118 O\n0.910924 0.749947 0.747316 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Cr",
"As",
"C",
"O"
],
"chemical_system": "As-C-Cr-Na-O",
"density": 3.101451449232949,
"density_atomic": 0.07590210416023213,
"volume": 342.54649838314157,
"volume_molar": 7.934089346570734,
"formula_full": "Na6 Cr2 As2 C2 O14",
"formula_reduced": "Na3CrAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -177.3652513,
"energy_per_atom": -6.821740434615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.7492513,
"band_gap": 1.5635000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0033318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.879000Z",
"spacegroup": 11
},
{
"id": "mp-561216",
"created_at": "2022-09-04T14:40:16.130429Z",
"structure_string": "Cu8 Ge8 O24\n1.0\n4.940397 -5.955883 0.000000\n4.940397 5.955883 0.000000\n0.000000 0.000000 8.714470\nCu Ge O\n8 8 24\ndirect\n0.247814 0.752186 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.747814 0.252186 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.752186 0.247814 0.500000 Cu\n0.252186 0.747814 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.671291 0.921443 0.250522 Ge\n0.328709 0.078557 0.749478 Ge\n0.421443 0.171291 0.249478 Ge\n0.578557 0.828709 0.750522 Ge\n0.828709 0.578557 0.750522 Ge\n0.921443 0.671291 0.250522 Ge\n0.171291 0.421443 0.249478 Ge\n0.078557 0.328709 0.749478 Ge\n0.731709 0.483225 0.921739 O\n0.195191 0.195191 0.251604 O\n0.027604 0.775731 0.086892 O\n0.444741 0.944741 0.250000 O\n0.224269 0.972396 0.913108 O\n0.804809 0.804809 0.748396 O\n0.304809 0.304809 0.751604 O\n0.972396 0.224269 0.913108 O\n0.695191 0.695191 0.248396 O\n0.268291 0.516775 0.078261 O\n0.483225 0.731709 0.921739 O\n0.275731 0.527604 0.413108 O\n0.516775 0.268291 0.078261 O\n0.768291 0.016775 0.421739 O\n0.016775 0.768291 0.421739 O\n0.944741 0.444741 0.250000 O\n0.775731 0.027604 0.086892 O\n0.231709 0.983225 0.578261 O\n0.983225 0.231709 0.578261 O\n0.055259 0.555259 0.750000 O\n0.527604 0.275731 0.413108 O\n0.472396 0.724269 0.586892 O\n0.555259 0.055259 0.750000 O\n0.724269 0.472396 0.586892 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Ge-O",
"density": 4.771033595662788,
"density_atomic": 0.07799755867685541,
"volume": 512.8365640996581,
"volume_molar": 7.720934939707259,
"formula_full": "Cu8 Ge8 O24",
"formula_reduced": "CuGeO3",
"formula_anonymous": "ABC3",
"energy": -252.62368166,
"energy_per_atom": -6.3155920414999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.13568166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0091074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.873000Z",
"spacegroup": 64
},
{
"id": "mp-1234224",
"created_at": "2022-09-04T14:40:31.811519Z",
"structure_string": "Sr2 Mg1 Ti6 N2 O11\n1.0\n-0.003056 3.839104 0.000266\n-7.722033 1.912162 0.762991\n-2.508580 -0.002535 10.433772\nSr Mg Ti N O\n2 1 6 2 11\ndirect\n0.501791 0.993875 0.833820 Sr\n0.445915 0.104760 0.253181 Sr\n0.653226 0.690656 0.593057 Mg\n0.107010 0.782879 0.103976 Ti\n0.189827 0.617104 0.385586 Ti\n0.201832 0.593721 0.806417 Ti\n0.756828 0.483124 0.199226 Ti\n0.852559 0.291446 0.523338 Ti\n0.850642 0.296095 0.941044 Ti\n0.235469 0.525652 0.243559 N\n0.834939 0.327103 0.102727 N\n0.064408 0.867570 0.261959 O\n0.136161 0.724814 0.614027 O\n0.128209 0.740849 0.902519 O\n0.620617 0.755665 0.084691 O\n0.695607 0.605577 0.437095 O\n0.723855 0.549822 0.786707 O\n0.315210 0.366291 0.528588 O\n0.338337 0.320730 0.888142 O\n0.885469 0.224996 0.375431 O\n0.943847 0.109366 0.672253 O\n0.975569 0.046250 0.981638 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Ti",
"N",
"O"
],
"chemical_system": "Mg-N-O-Sr-Ti",
"density": 3.7992425321687917,
"density_atomic": 0.07286975663342447,
"volume": 301.90851481324785,
"volume_molar": 8.2642526038542,
"formula_full": "Sr2 Mg1 Ti6 N2 O11",
"formula_reduced": "Sr2MgTi6N2O11",
"formula_anonymous": "AB2C2D6E11",
"energy": -190.22503474,
"energy_per_atom": -8.646592488181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.94603474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0784465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.872000Z",
"spacegroup": 8
},
{
"id": "mp-15950",
"created_at": "2022-09-04T14:40:11.702912Z",
"structure_string": "Li3 Si18 Ni18\n1.0\n4.221024 -7.311027 0.000000\n4.221024 7.311027 0.000000\n0.000000 0.000000 7.586270\nLi Si Ni\n3 18 18\ndirect\n0.333333 0.666667 0.000000 Li\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.156192 Si\n0.333333 0.666667 0.656551 Si\n0.666667 0.333333 0.656551 Si\n0.666667 0.333333 0.343449 Si\n0.333333 0.666667 0.343449 Si\n0.669793 0.000000 0.500000 Si\n0.669793 0.669793 0.500000 Si\n0.000000 0.330207 0.500000 Si\n0.000000 0.669793 0.500000 Si\n0.330207 0.330207 0.500000 Si\n0.330207 0.000000 0.500000 Si\n0.662833 0.000000 0.000000 Si\n0.662833 0.662833 0.000000 Si\n0.000000 0.337167 0.000000 Si\n0.000000 0.662833 0.000000 Si\n0.337167 0.337167 0.000000 Si\n0.000000 0.000000 0.843808 Si\n0.337167 0.000000 0.000000 Si\n0.000000 0.500000 0.744580 Ni\n0.500000 0.000000 0.744580 Ni\n0.000000 0.500000 0.255420 Ni\n0.500000 0.500000 0.255420 Ni\n0.500000 0.000000 0.255420 Ni\n0.166790 0.833210 0.752324 Ni\n0.166790 0.333581 0.752324 Ni\n0.666419 0.833210 0.752324 Ni\n0.333581 0.166790 0.752324 Ni\n0.833210 0.666419 0.247676 Ni\n0.833210 0.166790 0.752324 Ni\n0.833210 0.666419 0.752324 Ni\n0.166790 0.833210 0.247676 Ni\n0.666419 0.833210 0.247676 Ni\n0.333581 0.166790 0.247676 Ni\n0.833210 0.166790 0.247676 Ni\n0.166790 0.333581 0.247676 Ni\n0.500000 0.500000 0.744580 Ni\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Li",
"Si",
"Ni"
],
"chemical_system": "Li-Ni-Si",
"density": 5.613484035850478,
"density_atomic": 0.08329330726845756,
"volume": 468.2248943999965,
"volume_molar": 7.2300415933664475,
"formula_full": "Li3 Si18 Ni18",
"formula_reduced": "Li(SiNi)6",
"formula_anonymous": "AB6C6",
"energy": -224.88198384,
"energy_per_atom": -5.766204713846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.15998384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018969,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.872000Z",
"spacegroup": 191
},
{
"id": "mp-760293",
"created_at": "2022-09-04T14:39:59.960475Z",
"structure_string": "Li2 Mn4 F10\n1.0\n2.646442 5.514136 0.000000\n-2.646442 5.514136 0.000000\n0.000000 2.835376 7.034040\nLi Mn F\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.374484 0.361327 0.724089 Mn\n0.361327 0.374484 0.224089 Mn\n0.638673 0.625516 0.775911 Mn\n0.625516 0.638673 0.275911 Mn\n0.248974 0.584599 0.946594 F\n0.584599 0.248974 0.446594 F\n0.969839 0.669056 0.647331 F\n0.330944 0.030161 0.852669 F\n0.669056 0.969839 0.147331 F\n0.030161 0.330944 0.352669 F\n0.415401 0.751026 0.553406 F\n0.792642 0.207358 0.750000 F\n0.751026 0.415401 0.053406 F\n0.207358 0.792642 0.250000 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.426486596692399,
"density_atomic": 0.07793728983367096,
"volume": 205.29325607993593,
"volume_molar": 7.726905532450625,
"formula_full": "Li2 Mn4 F10",
"formula_reduced": "LiMn2F5",
"formula_anonymous": "AB2C5",
"energy": -107.1302406,
"energy_per_atom": -6.6956400375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.8382406,
"band_gap": 3.2949,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0015188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.872000Z",
"spacegroup": 15
},
{
"id": "mp-1986469",
"created_at": "2022-09-04T14:40:14.834920Z",
"structure_string": "Ca12 Co4 Rh4 O24\n1.0\n4.667590 2.686051 3.630933\n-4.617818 -2.688726 7.202588\n4.626263 -8.017376 0.023148\nCa Co Rh O\n12 4 4 24\ndirect\n0.612508 0.568375 0.683773 Ca\n0.612886 0.069306 0.183754 Ca\n0.887436 0.430737 0.183232 Ca\n0.886182 0.931890 0.682858 Ca\n0.250024 0.750654 0.135401 Ca\n0.248851 0.250398 0.633233 Ca\n0.112694 0.568081 0.817892 Ca\n0.113446 0.068153 0.316603 Ca\n0.750687 0.249717 0.866604 Ca\n0.748211 0.749638 0.366061 Ca\n0.386590 0.432947 0.316872 Ca\n0.387480 0.931430 0.817133 Ca\n0.246404 0.751358 0.501932 Co\n0.747494 0.251626 0.506052 Co\n0.251600 0.248428 0.992339 Co\n0.748901 0.751444 0.007565 Co\n0.499936 0.499870 0.999982 Rh\n0.500107 0.000882 0.498580 Rh\n0.000218 0.999878 0.999717 Rh\n0.001278 0.498801 0.499643 Rh\n0.552229 0.309695 0.104950 O\n0.546534 0.806558 0.601559 O\n0.203069 0.472955 0.065126 O\n0.203189 0.975105 0.565910 O\n0.408385 0.369316 0.830938 O\n0.409530 0.873925 0.328540 O\n0.048374 0.808933 0.895141 O\n0.045895 0.306778 0.396225 O\n0.910831 0.373454 0.672168 O\n0.912322 0.873399 0.171899 O\n0.703214 0.472186 0.433858 O\n0.702108 0.971099 0.934144 O\n0.448516 0.690519 0.894545 O\n0.451030 0.192657 0.394716 O\n0.796753 0.526838 0.934567 O\n0.796681 0.026325 0.433278 O\n0.591955 0.629949 0.169266 O\n0.592673 0.128721 0.669334 O\n0.952011 0.190961 0.104044 O\n0.955424 0.692830 0.603132 O\n0.092383 0.625640 0.328977 O\n0.087923 0.125974 0.827644 O\n0.297644 0.523461 0.566383 O\n0.298394 0.029110 0.064430 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Rh",
"O"
],
"chemical_system": "Ca-Co-O-Rh",
"density": 4.662237559666029,
"density_atomic": 0.08168960738678589,
"volume": 538.6242070140912,
"volume_molar": 7.371979071323265,
"formula_full": "Ca12 Co4 Rh4 O24",
"formula_reduced": "Ca3CoRhO6",
"formula_anonymous": "ABC3D6",
"energy": -304.90370785000005,
"energy_per_atom": -6.929629723863638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.86370785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0463643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.870000Z",
"spacegroup": 3
},
{
"id": "mp-2599",
"created_at": "2022-09-04T14:40:09.747573Z",
"structure_string": "Nd1 N1\n1.0\n0.000000 2.582619 2.582619\n2.582619 0.000000 2.582619\n2.582619 2.582619 0.000000\nNd N\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Nd",
"N"
],
"chemical_system": "N-Nd",
"density": 7.627429945917087,
"density_atomic": 0.05805223902278567,
"volume": 34.45172888534057,
"volume_molar": 10.373658038643942,
"formula_full": "Nd1 N1",
"formula_reduced": "NdN",
"formula_anonymous": "AB",
"energy": -16.17461929,
"energy_per_atom": -8.087309645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.81361929,
"band_gap": 0.3571,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.865000Z",
"spacegroup": 225
},
{
"id": "mp-29142",
"created_at": "2022-09-04T14:40:12.679925Z",
"structure_string": "Ho4 Mo8 O30\n1.0\n9.687577 0.000000 0.000000\n0.000000 6.923622 0.000000\n0.000000 2.761301 10.400520\nHo Mo O\n4 8 30\ndirect\n0.976818 0.792904 0.274685 Ho\n0.476818 0.207096 0.225315 Ho\n0.023182 0.207096 0.725315 Ho\n0.523182 0.792904 0.774685 Ho\n0.094500 0.382257 0.156399 Mo\n0.594500 0.617743 0.343601 Mo\n0.905500 0.617743 0.843601 Mo\n0.405500 0.382257 0.656399 Mo\n0.257253 0.920682 0.009629 Mo\n0.757253 0.079318 0.490371 Mo\n0.742747 0.079318 0.990371 Mo\n0.242747 0.920682 0.509629 Mo\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.027140 0.456965 0.290602 O\n0.527140 0.543035 0.209398 O\n0.972860 0.543035 0.709398 O\n0.472860 0.456965 0.790602 O\n0.277361 0.384883 0.150759 O\n0.777361 0.615117 0.349241 O\n0.722639 0.615117 0.849241 O\n0.222639 0.384883 0.650759 O\n0.051581 0.125332 0.186123 O\n0.551581 0.874668 0.313877 O\n0.126536 0.029459 0.600717 O\n0.626536 0.970541 0.899283 O\n0.873464 0.970541 0.399283 O\n0.373464 0.029459 0.100717 O\n0.334534 0.115691 0.398646 O\n0.834534 0.884309 0.101354 O\n0.665466 0.884309 0.601354 O\n0.165466 0.115691 0.898646 O\n0.149528 0.781219 0.418042 O\n0.649528 0.218781 0.081958 O\n0.850472 0.218781 0.581958 O\n0.350472 0.781219 0.918042 O\n0.363718 0.759689 0.617494 O\n0.863718 0.240311 0.882506 O\n0.636282 0.240311 0.382506 O\n0.136282 0.759689 0.117494 O\n0.448419 0.125332 0.686123 O\n0.948419 0.874668 0.813877 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ho",
"Mo",
"O"
],
"chemical_system": "Ho-Mo-O",
"density": 4.5399081506085786,
"density_atomic": 0.06020682429249388,
"volume": 697.5953389595444,
"volume_molar": 10.002422201748304,
"formula_full": "Ho4 Mo8 O30",
"formula_reduced": "Ho2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -359.5443245,
"energy_per_atom": -8.560579154761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.3183245,
"band_gap": 3.3221000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.864000Z",
"spacegroup": 14
},
{
"id": "mp-977583",
"created_at": "2022-09-04T14:40:18.961144Z",
"structure_string": "Li1 Np1 Ir2\n1.0\n0.000000 3.209642 3.209642\n3.209642 0.000000 3.209642\n3.209642 3.209642 0.000000\nLi Np Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Np\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Np",
"Ir"
],
"chemical_system": "Ir-Li-Np",
"density": 15.778590929034724,
"density_atomic": 0.060486744763520804,
"volume": 66.13019126154688,
"volume_molar": 9.956133006568933,
"formula_full": "Li1 Np1 Ir2",
"formula_reduced": "LiNpIr2",
"formula_anonymous": "ABC2",
"energy": -33.10850069,
"energy_per_atom": -8.2771251725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.10850069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0758153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.863000Z",
"spacegroup": 225
},
{
"id": "mp-1190668",
"created_at": "2022-09-04T14:40:01.843187Z",
"structure_string": "Co2 Br4 N12 O4\n1.0\n4.884546 4.752282 0.000000\n-4.884546 4.752282 0.000000\n0.000000 3.845214 9.823896\nCo Br N O\n2 4 12 4\ndirect\n0.034631 0.965369 0.750000 Co\n0.965369 0.034631 0.250000 Co\n0.785386 0.050585 0.549564 Br\n0.949415 0.214614 0.950436 Br\n0.214614 0.949415 0.450436 Br\n0.050585 0.785386 0.049564 Br\n0.657250 0.342750 0.750000 N\n0.342750 0.657250 0.250000 N\n0.194282 0.805718 0.750000 N\n0.805718 0.194282 0.250000 N\n0.094578 0.211048 0.779157 N\n0.788952 0.905422 0.720843 N\n0.905422 0.788952 0.220843 N\n0.211048 0.094578 0.279157 N\n0.878393 0.859138 0.943426 N\n0.140862 0.121607 0.556574 N\n0.121607 0.140862 0.056574 N\n0.859138 0.878393 0.443426 N\n0.722976 0.505967 0.668139 O\n0.494033 0.277024 0.831861 O\n0.277024 0.494033 0.331861 O\n0.505967 0.722976 0.168139 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Co",
"Br",
"N",
"O"
],
"chemical_system": "Br-Co-N-O",
"density": 2.4378034741096504,
"density_atomic": 0.048237247841129226,
"volume": 456.0790879375548,
"volume_molar": 12.484420296601694,
"formula_full": "Co2 Br4 N12 O4",
"formula_reduced": "CoBr2(N3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -115.24222707,
"energy_per_atom": -5.238283048636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.88622707000002,
"band_gap": 0.4408,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.860000Z",
"spacegroup": 15
},
{
"id": "mp-1246237",
"created_at": "2022-09-04T14:40:15.702496Z",
"structure_string": "V2 Fe2 N4\n1.0\n2.829399 0.000000 0.000000\n-1.414700 2.450379 0.000000\n0.000000 0.000000 9.977650\nV Fe N\n2 2 4\ndirect\n0.333129 0.666256 0.250000 V\n0.666871 0.333744 0.750000 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666632 0.333266 0.126286 N\n0.333368 0.666734 0.873714 N\n0.333368 0.666734 0.626286 N\n0.666632 0.333266 0.373714 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"Fe",
"N"
],
"chemical_system": "Fe-N-V",
"density": 6.471618980466511,
"density_atomic": 0.11564697142631487,
"volume": 69.17604413961887,
"volume_molar": 5.207348437859474,
"formula_full": "V2 Fe2 N4",
"formula_reduced": "VFeN2",
"formula_anonymous": "ABC2",
"energy": -72.80960469,
"energy_per_atom": -9.10120058625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.36560469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8726751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.857000Z",
"spacegroup": 194
},
{
"id": "mp-28671",
"created_at": "2022-09-04T14:40:11.024873Z",
"structure_string": "Zr2 Te4 Br10\n1.0\n5.718079 7.285998 0.000000\n-5.718079 7.285998 0.000000\n0.000000 6.309848 7.639935\nZr Te Br\n2 4 10\ndirect\n0.812229 0.187771 0.000000 Zr\n0.187771 0.812229 0.000000 Zr\n0.331490 0.668510 0.500000 Te\n0.668510 0.331490 0.500000 Te\n0.557450 0.557450 0.631052 Te\n0.442550 0.442550 0.368948 Te\n0.164049 0.506956 0.085196 Br\n0.493044 0.835951 0.914804 Br\n0.835951 0.493044 0.914804 Br\n0.506956 0.164049 0.085196 Br\n0.256732 0.910286 0.670901 Br\n0.089714 0.743268 0.329099 Br\n0.850535 0.850535 0.080197 Br\n0.149465 0.149465 0.919803 Br\n0.910286 0.256732 0.670901 Br\n0.743268 0.089714 0.329099 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Te",
"Br"
],
"chemical_system": "Br-Te-Zr",
"density": 3.891584455463993,
"density_atomic": 0.025133971856687348,
"volume": 636.5886017232453,
"volume_molar": 23.960163536181014,
"formula_full": "Zr2 Te4 Br10",
"formula_reduced": "ZrTe2Br5",
"formula_anonymous": "AB2C5",
"energy": -66.32081342,
"energy_per_atom": -4.14505083875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.98081342,
"band_gap": 1.1062,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.856000Z",
"spacegroup": 12
}
]
}