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=84",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=82",
"results": [
{
"id": "mp-973586",
"created_at": "2022-09-04T14:45:39.569177Z",
"structure_string": "Lu2 Al6 C6\n1.0\n1.701786 -2.947579 0.000000\n1.701786 2.947579 0.000000\n0.000000 0.000000 17.138897\nLu Al C\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333333 0.666667 0.132052 Al\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.367948 Al\n0.666667 0.333333 0.632052 Al\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.867948 Al\n0.666667 0.333333 0.090265 C\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.409735 C\n0.333333 0.666667 0.590265 C\n0.666667 0.333333 0.750000 C\n0.333333 0.666667 0.909735 C\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Al",
"C"
],
"chemical_system": "Al-C-Lu",
"density": 5.638907359627301,
"density_atomic": 0.08142256338578659,
"volume": 171.94251099252287,
"volume_molar": 7.396157170177287,
"formula_full": "Lu2 Al6 C6",
"formula_reduced": "Lu(AlC)3",
"formula_anonymous": "AB3C3",
"energy": -91.63457427,
"energy_per_atom": -6.545326733571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.63457427,
"band_gap": 0.1528999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.507000Z",
"spacegroup": 194
},
{
"id": "mp-546082",
"created_at": "2022-09-04T14:45:41.232641Z",
"structure_string": "Tm1 Bi2 Cl1 O4\n1.0\n3.871369 0.000000 0.000000\n0.000000 3.871369 0.000000\n0.000000 0.000000 9.008310\nTm Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.723033 Bi\n0.500000 0.500000 0.276967 Bi\n0.000000 0.000000 0.500000 Cl\n0.000000 0.500000 0.150394 O\n0.500000 0.000000 0.150394 O\n0.000000 0.500000 0.849606 O\n0.500000 0.000000 0.849606 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Tm",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-O-Tm",
"density": 8.44149754336076,
"density_atomic": 0.05925398016183771,
"volume": 135.0120275152819,
"volume_molar": 10.163267924875258,
"formula_full": "Tm1 Bi2 Cl1 O4",
"formula_reduced": "TmBi2ClO4",
"formula_anonymous": "ABC2D4",
"energy": -53.75426621,
"energy_per_atom": -6.71928327625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.39226621,
"band_gap": 1.4201,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.118000Z",
"spacegroup": 123
},
{
"id": "mp-1193210",
"created_at": "2022-09-04T14:45:56.965507Z",
"structure_string": "Pb6 Se4 I4 O12\n1.0\n2.910177 6.857626 0.000000\n-2.910177 6.857626 0.000000\n0.000000 0.878647 14.609184\nPb Se I O\n6 4 4 12\ndirect\n0.568060 0.431940 0.250000 Pb\n0.431940 0.568060 0.750000 Pb\n0.812764 0.775703 0.346083 Pb\n0.224297 0.187236 0.153917 Pb\n0.187236 0.224297 0.653917 Pb\n0.775703 0.812764 0.846083 Pb\n0.889020 0.902557 0.628592 Se\n0.097443 0.110980 0.871408 Se\n0.110980 0.097443 0.371408 Se\n0.902557 0.889020 0.128592 Se\n0.352756 0.367409 0.447111 I\n0.632591 0.647244 0.052889 I\n0.647244 0.632591 0.552889 I\n0.367409 0.352756 0.947111 I\n0.935768 0.373995 0.301436 O\n0.626005 0.064232 0.198564 O\n0.064232 0.626005 0.698564 O\n0.373995 0.935768 0.801436 O\n0.971498 0.060377 0.145117 O\n0.939623 0.028502 0.354883 O\n0.028502 0.939623 0.854883 O\n0.060377 0.971498 0.645117 O\n0.095754 0.626260 0.201672 O\n0.373740 0.904246 0.298328 O\n0.904246 0.373740 0.798328 O\n0.626260 0.095754 0.701672 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Pb",
"Se",
"I",
"O"
],
"chemical_system": "I-O-Pb-Se",
"density": 6.432044072352438,
"density_atomic": 0.044588636636011945,
"volume": 583.108207865704,
"volume_molar": 13.50599886953311,
"formula_full": "Pb6 Se4 I4 O12",
"formula_reduced": "Pb3Se2(IO3)2",
"formula_anonymous": "A2B2C3D6",
"energy": -136.48741023,
"energy_per_atom": -5.249515778076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.72741023,
"band_gap": 2.633,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0102615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.100000Z",
"spacegroup": 15
},
{
"id": "mp-19479",
"created_at": "2022-09-04T14:45:56.883403Z",
"structure_string": "Na10 La2 Mo8 O32\n1.0\n-5.883858 5.883858 5.857125\n5.883858 -5.883858 5.857125\n5.883858 5.883858 -5.857125\nNa La Mo O\n10 2 8 32\ndirect\n0.908777 0.580903 0.919091 Na\n0.239687 0.658777 0.827875 Na\n0.830903 0.411812 0.172125 Na\n0.661812 0.989687 0.080909 Na\n0.341223 0.169097 0.580909 Na\n0.010313 0.091223 0.672125 Na\n0.419097 0.338188 0.327875 Na\n0.588188 0.760313 0.419091 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.697956 0.116046 0.775885 Mo\n0.172071 0.447956 0.081910 Mo\n0.909839 0.827929 0.275885 Mo\n0.883954 0.659839 0.581910 Mo\n0.077929 0.302044 0.418090 Mo\n0.552044 0.633954 0.724115 Mo\n0.340161 0.922071 0.224115 Mo\n0.366046 0.090161 0.918090 Mo\n0.121601 0.895040 0.401128 O\n0.970473 0.871601 0.726560 O\n0.145040 0.243913 0.273440 O\n0.493913 0.720473 0.598872 O\n0.128399 0.854960 0.098872 O\n0.279527 0.878399 0.773440 O\n0.104960 0.506087 0.226560 O\n0.756087 0.029527 0.901128 O\n0.888606 0.941590 0.173647 O\n0.964959 0.638606 0.447016 O\n0.191590 0.517943 0.552984 O\n0.767943 0.714959 0.826353 O\n0.361394 0.808410 0.326353 O\n0.285041 0.111394 0.052984 O\n0.058410 0.232057 0.947016 O\n0.482057 0.035041 0.673647 O\n0.794512 0.619401 0.122343 O\n0.922169 0.544512 0.675110 O\n0.869401 0.247058 0.324890 O\n0.497058 0.672169 0.877657 O\n0.787395 0.327907 0.894411 O\n0.142984 0.537395 0.959488 O\n0.577907 0.183496 0.040512 O\n0.433496 0.892984 0.105590 O\n0.462605 0.422093 0.605589 O\n0.107016 0.212605 0.540512 O\n0.672093 0.566504 0.459488 O\n0.816504 0.857016 0.394410 O\n0.752942 0.077831 0.622343 O\n0.380599 0.502942 0.175110 O\n0.327831 0.205488 0.824890 O\n0.455488 0.130599 0.377657 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-Na-O",
"density": 3.6589434338127362,
"density_atomic": 0.06411128677562691,
"volume": 811.0896320329163,
"volume_molar": 9.393261409766975,
"formula_full": "Na10 La2 Mo8 O32",
"formula_reduced": "Na5La(MoO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -389.87215236,
"energy_per_atom": -7.497541391538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.27215236,
"band_gap": 3.8566,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.082000Z",
"spacegroup": 88
},
{
"id": "mp-8097",
"created_at": "2022-09-04T14:45:39.662994Z",
"structure_string": "Si1 P1\n1.0\n0.000000 2.672064 2.672064\n2.672064 0.000000 2.672064\n2.672064 2.672064 0.000000\nSi P\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.750000 0.750000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Si",
"P"
],
"chemical_system": "P-Si",
"density": 2.5701978131143917,
"density_atomic": 0.052415463698032454,
"volume": 38.156678561923606,
"volume_molar": 11.489244461698917,
"formula_full": "Si1 P1",
"formula_reduced": "SiP",
"formula_anonymous": "AB",
"energy": -10.37647251,
"energy_per_atom": -5.188236255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.37647251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.836000Z",
"spacegroup": 216
},
{
"id": "mp-11262",
"created_at": "2022-09-04T14:45:41.246844Z",
"structure_string": "Yb1 Au4\n1.0\n-3.345996 3.345996 2.169578\n3.345996 -3.345996 2.169578\n3.345996 3.345996 -2.169578\nYb Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.406703 0.800328 0.207031 Au\n0.593297 0.199672 0.792969 Au\n0.199672 0.406703 0.606376 Au\n0.800328 0.593297 0.393624 Au\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Yb",
"Au"
],
"chemical_system": "Au-Yb",
"density": 16.42268008181824,
"density_atomic": 0.05146167405370104,
"volume": 97.15968421047523,
"volume_molar": 11.702185890252627,
"formula_full": "Yb1 Au4",
"formula_reduced": "YbAu4",
"formula_anonymous": "AB4",
"energy": -17.40756867,
"energy_per_atom": -3.481513734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.40756867,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.26e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.185000Z",
"spacegroup": 87
},
{
"id": "mp-1069697",
"created_at": "2022-09-04T14:45:35.519013Z",
"structure_string": "V1 Au4\n1.0\n-3.262594 3.262594 2.031688\n3.262594 -3.262594 2.031688\n3.262594 3.262594 -2.031688\nV Au\n1 4\ndirect\n0.000000 0.000000 0.000000 V\n0.396567 0.205059 0.601625 Au\n0.603433 0.794941 0.398375 Au\n0.794941 0.396567 0.191508 Au\n0.205059 0.603433 0.808492 Au\n",
"nsites": 5,
"nelements": 2,
"elements": [
"V",
"Au"
],
"chemical_system": "Au-V",
"density": 16.10157918508274,
"density_atomic": 0.05779987925646253,
"volume": 86.50537102014718,
"volume_molar": 10.418950415587023,
"formula_full": "V1 Au4",
"formula_reduced": "VAu4",
"formula_anonymous": "AB4",
"energy": -22.1449948,
"energy_per_atom": -4.4289989599999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.1449948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9142103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.171000Z",
"spacegroup": 87
},
{
"id": "mp-505803",
"created_at": "2022-09-04T14:45:41.259582Z",
"structure_string": "Mn2 Fe2 As2\n1.0\n3.715274 0.000000 0.000000\n0.000000 3.715274 0.000000\n0.000000 0.000000 5.920074\nMn Fe As\n2 2 2\ndirect\n0.500000 0.000000 0.322069 Mn\n0.000000 0.500000 0.677931 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.748676 As\n0.000000 0.500000 0.251324 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"As"
],
"chemical_system": "As-Fe-Mn",
"density": 7.54732458474491,
"density_atomic": 0.07342474017241084,
"volume": 81.71632594015614,
"volume_molar": 8.201786953360994,
"formula_full": "Mn2 Fe2 As2",
"formula_reduced": "MnFeAs",
"formula_anonymous": "ABC",
"energy": -45.43424581,
"energy_per_atom": -7.572374301666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.43424581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0902054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.662000Z",
"spacegroup": 129
},
{
"id": "mp-1204407",
"created_at": "2022-09-04T14:45:57.172442Z",
"structure_string": "Tm6 Co18 P12\n1.0\n3.655307 0.000000 0.000000\n0.000000 10.454534 0.000000\n0.000000 0.000000 12.084801\nTm Co P\n6 18 12\ndirect\n0.000000 0.500000 0.523056 Tm\n0.500000 0.000000 0.476944 Tm\n0.500000 0.817268 0.205788 Tm\n0.500000 0.182732 0.205788 Tm\n0.000000 0.682732 0.794212 Tm\n0.000000 0.317268 0.794212 Tm\n0.500000 0.500000 0.159645 Co\n0.000000 0.000000 0.840355 Co\n0.500000 0.500000 0.702764 Co\n0.000000 0.000000 0.297236 Co\n0.000000 0.500000 0.985532 Co\n0.500000 0.000000 0.014468 Co\n0.500000 0.333600 0.994110 Co\n0.500000 0.666400 0.994110 Co\n0.000000 0.166400 0.005890 Co\n0.000000 0.833600 0.005890 Co\n0.500000 0.297322 0.430998 Co\n0.500000 0.702678 0.430998 Co\n0.000000 0.202678 0.569002 Co\n0.000000 0.797322 0.569002 Co\n0.500000 0.878821 0.709055 Co\n0.500000 0.121179 0.709055 Co\n0.000000 0.621179 0.290945 Co\n0.000000 0.378821 0.290945 Co\n0.500000 0.500000 0.881717 P\n0.000000 0.000000 0.118283 P\n0.500000 0.500000 0.345517 P\n0.000000 0.000000 0.654483 P\n0.500000 0.311991 0.616819 P\n0.500000 0.688009 0.616819 P\n0.000000 0.188009 0.383181 P\n0.000000 0.811991 0.383181 P\n0.500000 0.847543 0.892413 P\n0.500000 0.152457 0.892413 P\n0.000000 0.652457 0.107587 P\n0.000000 0.347543 0.107587 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tm",
"Co",
"P"
],
"chemical_system": "Co-P-Tm",
"density": 8.795349841146871,
"density_atomic": 0.07795329193653974,
"volume": 461.81500621303974,
"volume_molar": 7.725319368042221,
"formula_full": "Tm6 Co18 P12",
"formula_reduced": "TmCo3P2",
"formula_anonymous": "AB2C3",
"energy": -253.99089324,
"energy_per_atom": -7.05530259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.99089324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1026537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.576000Z",
"spacegroup": 59
},
{
"id": "mp-1199747",
"created_at": "2022-09-04T14:45:57.174686Z",
"structure_string": "Li8 Mg4 B16 H136 N24\n1.0\n10.845711 0.000000 0.000000\n0.000000 10.845711 0.000000\n0.000000 0.000000 13.962449\nLi Mg B H N\n8 4 16 136 24\ndirect\n0.493366 0.000313 0.371817 Li\n0.506634 0.999687 0.871817 Li\n0.500313 0.006634 0.621817 Li\n0.499687 0.993366 0.121817 Li\n0.999687 0.506634 0.128183 Li\n0.000313 0.493366 0.628183 Li\n0.006634 0.500313 0.378183 Li\n0.993366 0.499687 0.878183 Li\n0.510207 0.510207 0.500000 Mg\n0.489793 0.489793 0.000000 Mg\n0.010207 0.989793 0.750000 Mg\n0.989793 0.010207 0.250000 Mg\n0.439570 0.835327 0.251139 B\n0.560430 0.164673 0.751139 B\n0.335327 0.060430 0.501139 B\n0.664673 0.939570 0.001139 B\n0.164673 0.560430 0.248861 B\n0.835327 0.439570 0.748861 B\n0.060430 0.335327 0.498861 B\n0.939570 0.664673 0.998861 B\n0.655697 0.941673 0.498912 B\n0.344303 0.058327 0.998912 B\n0.441673 0.844303 0.748912 B\n0.558327 0.155697 0.248912 B\n0.058327 0.344303 0.001088 B\n0.941673 0.655697 0.501088 B\n0.844303 0.441673 0.251088 B\n0.155697 0.558327 0.751088 B\n0.688299 0.659374 0.417709 H\n0.311701 0.340626 0.917709 H\n0.159374 0.811701 0.667709 H\n0.840626 0.188299 0.167709 H\n0.340626 0.311701 0.082291 H\n0.659374 0.688299 0.582291 H\n0.811701 0.159374 0.332291 H\n0.188299 0.840626 0.832291 H\n0.662505 0.549611 0.341266 H\n0.337495 0.450389 0.841266 H\n0.049611 0.837495 0.591266 H\n0.950389 0.162505 0.091266 H\n0.450389 0.337495 0.158734 H\n0.549611 0.662505 0.658734 H\n0.837495 0.049611 0.408734 H\n0.162505 0.950389 0.908734 H\n0.568302 0.668001 0.347142 H\n0.431698 0.331999 0.847142 H\n0.168001 0.931698 0.597142 H\n0.831999 0.068302 0.097142 H\n0.331999 0.431698 0.152858 H\n0.668001 0.568302 0.652858 H\n0.931698 0.168001 0.402858 H\n0.068302 0.831999 0.902858 H\n0.360362 0.448463 0.344136 H\n0.639638 0.551537 0.844136 H\n0.948463 0.139638 0.594136 H\n0.051537 0.860362 0.094136 H\n0.551537 0.639638 0.155864 H\n0.448463 0.360362 0.655864 H\n0.139638 0.948463 0.405864 H\n0.860362 0.051537 0.905864 H\n0.365217 0.327145 0.413104 H\n0.634783 0.672855 0.913104 H\n0.827145 0.134783 0.663104 H\n0.172855 0.865217 0.163104 H\n0.672855 0.634783 0.086896 H\n0.327145 0.365217 0.586896 H\n0.134783 0.827145 0.336896 H\n0.865217 0.172855 0.836896 H\n0.479035 0.354544 0.341268 H\n0.520965 0.645456 0.841268 H\n0.854544 0.020965 0.591268 H\n0.145456 0.979035 0.091268 H\n0.645456 0.520965 0.158732 H\n0.354544 0.479035 0.658732 H\n0.020965 0.854544 0.408732 H\n0.979035 0.145456 0.908732 H\n0.275750 0.632436 0.495892 H\n0.724250 0.367564 0.995892 H\n0.132436 0.224250 0.745892 H\n0.867564 0.775750 0.245892 H\n0.367564 0.724250 0.004108 H\n0.632436 0.275750 0.504108 H\n0.224250 0.132436 0.254108 H\n0.775750 0.867564 0.754108 H\n0.377044 0.733027 0.532542 H\n0.622956 0.266973 0.032542 H\n0.233027 0.122956 0.782542 H\n0.766973 0.877044 0.282542 H\n0.266973 0.622956 0.967458 H\n0.733027 0.377044 0.467458 H\n0.122956 0.233027 0.217458 H\n0.877044 0.766973 0.717458 H\n0.366049 0.700670 0.419031 H\n0.633951 0.299330 0.919031 H\n0.200670 0.133951 0.669031 H\n0.799330 0.866049 0.169031 H\n0.299330 0.633951 0.080969 H\n0.700670 0.366049 0.580969 H\n0.133951 0.200670 0.330969 H\n0.866049 0.799330 0.830969 H\n0.387506 0.861009 0.175449 H\n0.612494 0.138991 0.675449 H\n0.361009 0.112494 0.425449 H\n0.638991 0.887506 0.925449 H\n0.138991 0.612494 0.324551 H\n0.861009 0.387506 0.824551 H\n0.112494 0.361009 0.574551 H\n0.887506 0.638991 0.074551 H\n0.376276 0.873022 0.318317 H\n0.623724 0.126978 0.818317 H\n0.373022 0.123724 0.568317 H\n0.626978 0.876276 0.068317 H\n0.126978 0.623724 0.181683 H\n0.873022 0.376276 0.681683 H\n0.123724 0.373022 0.431683 H\n0.876276 0.626978 0.931683 H\n0.543336 0.881475 0.253586 H\n0.456664 0.118525 0.753586 H\n0.381475 0.956664 0.503586 H\n0.618525 0.043336 0.003586 H\n0.118525 0.456664 0.246414 H\n0.881475 0.543336 0.746414 H\n0.956664 0.381475 0.496414 H\n0.043336 0.618525 0.996414 H\n0.448076 0.722889 0.256681 H\n0.551924 0.277111 0.756681 H\n0.222889 0.051924 0.506681 H\n0.777111 0.948076 0.006681 H\n0.277111 0.551924 0.243319 H\n0.722889 0.448076 0.743319 H\n0.051924 0.222889 0.493319 H\n0.948076 0.777111 0.993319 H\n0.628352 0.895501 0.576447 H\n0.371648 0.104499 0.076447 H\n0.395501 0.871648 0.826447 H\n0.604499 0.128352 0.326447 H\n0.104499 0.371648 0.923553 H\n0.895501 0.628352 0.423553 H\n0.871648 0.395501 0.173553 H\n0.128352 0.604499 0.673553 H\n0.621403 0.049869 0.495174 H\n0.378597 0.950131 0.995174 H\n0.549869 0.878597 0.745174 H\n0.450131 0.121403 0.245174 H\n0.950131 0.378597 0.004826 H\n0.049869 0.621403 0.504826 H\n0.878597 0.549869 0.254826 H\n0.121403 0.450131 0.754826 H\n0.608521 0.880390 0.434571 H\n0.391479 0.119610 0.934571 H\n0.380390 0.891479 0.684571 H\n0.619610 0.108521 0.184571 H\n0.119610 0.391479 0.065429 H\n0.880390 0.608521 0.565429 H\n0.891479 0.380390 0.315429 H\n0.108521 0.619610 0.815429 H\n0.768037 0.935935 0.490747 H\n0.231963 0.064065 0.990747 H\n0.435935 0.731963 0.740747 H\n0.564065 0.268037 0.240747 H\n0.064065 0.231963 0.009253 H\n0.935935 0.768037 0.509253 H\n0.731963 0.435935 0.259253 H\n0.268037 0.564065 0.759253 H\n0.618912 0.607953 0.388260 N\n0.381088 0.392047 0.888260 N\n0.107953 0.881088 0.638260 N\n0.892047 0.118912 0.138260 N\n0.392047 0.381088 0.111740 N\n0.607953 0.618912 0.611740 N\n0.881088 0.107953 0.361740 N\n0.118912 0.892047 0.861740 N\n0.418196 0.397324 0.386889 N\n0.581804 0.602676 0.886889 N\n0.897324 0.081804 0.636889 N\n0.102676 0.918196 0.136889 N\n0.602676 0.581804 0.113111 N\n0.397324 0.418196 0.613111 N\n0.081804 0.897324 0.363111 N\n0.918196 0.102676 0.863111 N\n0.364609 0.661311 0.485778 N\n0.635391 0.338689 0.985778 N\n0.161311 0.135391 0.735778 N\n0.838689 0.864609 0.235778 N\n0.338689 0.635391 0.014222 N\n0.661311 0.364609 0.514222 N\n0.135391 0.161311 0.264222 N\n0.864609 0.838689 0.764222 N\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Li",
"Mg",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-Mg-N",
"density": 0.8077909830225506,
"density_atomic": 0.11446697179829089,
"volume": 1642.3951559694099,
"volume_molar": 5.26102915573933,
"formula_full": "Li8 Mg4 B16 H136 N24",
"formula_reduced": "Li2MgB4(H17N3)2",
"formula_anonymous": "AB2C4D6E34",
"energy": -864.11075597,
"energy_per_atom": -4.596333808351064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.44675597,
"band_gap": 5.4504,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.497000Z",
"spacegroup": 96
},
{
"id": "mp-20913",
"created_at": "2022-09-04T14:45:35.836653Z",
"structure_string": "U2 Ge2 S2\n1.0\n3.815463 0.000000 0.000000\n0.000000 3.815463 0.000000\n0.000000 0.000000 8.166654\nU Ge S\n2 2 2\ndirect\n0.000000 0.500000 0.699285 U\n0.500000 0.000000 0.300715 U\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.358617 S\n0.500000 0.000000 0.641383 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Ge",
"S"
],
"chemical_system": "Ge-S-U",
"density": 9.574090311720195,
"density_atomic": 0.05046759411059397,
"volume": 118.88817182074669,
"volume_molar": 11.932688423393367,
"formula_full": "U2 Ge2 S2",
"formula_reduced": "UGeS",
"formula_anonymous": "ABC",
"energy": -46.94646542,
"energy_per_atom": -7.824410903333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.94046542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9532494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.094000Z",
"spacegroup": 129
},
{
"id": "mp-1103226",
"created_at": "2022-09-04T14:45:36.407232Z",
"structure_string": "Tb4 S8\n1.0\n3.923060 0.000000 0.000000\n0.000000 7.859106 0.000000\n0.000000 0.017953 7.950182\nTb S\n4 8\ndirect\n0.284590 0.628852 0.725100 Tb\n0.784590 0.871148 0.274900 Tb\n0.715410 0.371148 0.274900 Tb\n0.215410 0.128852 0.725100 Tb\n0.259870 0.625206 0.368533 S\n0.759870 0.874794 0.631467 S\n0.740130 0.374794 0.631467 S\n0.240130 0.125206 0.368533 S\n0.836370 0.610964 0.997166 S\n0.336370 0.889036 0.002834 S\n0.163630 0.389036 0.002834 S\n0.663630 0.110964 0.997166 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tb",
"S"
],
"chemical_system": "S-Tb",
"density": 6.044307705994001,
"density_atomic": 0.04895601716994573,
"volume": 245.11797923313995,
"volume_molar": 12.30112478123938,
"formula_full": "Tb4 S8",
"formula_reduced": "TbS2",
"formula_anonymous": "AB2",
"energy": -76.38072295,
"energy_per_atom": -6.365060245833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.35672295,
"band_gap": 0.3147999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0080037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.573000Z",
"spacegroup": 14
}
]
}