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=63",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=61",
"results": [
{
"id": "mp-9808",
"created_at": "2022-09-04T14:39:07.279542Z",
"structure_string": "Rb3 Nb1 O8\n1.0\n-3.603321 3.603321 4.127385\n3.603321 -3.603321 4.127385\n3.603321 3.603321 -4.127385\nRb Nb O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.317709 0.317709 0.271893 O\n0.954184 0.682291 0.000000 O\n0.682291 0.954184 0.000000 O\n0.045816 0.045816 0.728107 O\n0.815892 0.815892 0.590337 O\n0.774445 0.184108 0.000000 O\n0.184108 0.774445 0.000000 O\n0.225555 0.225555 0.409663 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Rb",
"density": 3.6974659629278497,
"density_atomic": 0.055980963345713265,
"volume": 214.35858339724157,
"volume_molar": 10.75747968610323,
"formula_full": "Rb3 Nb1 O8",
"formula_reduced": "Rb3NbO8",
"formula_anonymous": "AB3C8",
"energy": -72.77827205999999,
"energy_per_atom": -6.064856004999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.05827206,
"band_gap": 2.4029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.117000Z",
"spacegroup": 121
},
{
"id": "mp-21695",
"created_at": "2022-09-04T14:39:11.306435Z",
"structure_string": "Ce2 Ni24 B12\n1.0\n3.684114 -4.784501 0.000000\n3.684114 4.784501 0.000000\n0.000000 0.000000 10.983642\nCe Ni B\n2 24 12\ndirect\n0.831957 0.831957 0.497041 Ce\n0.168043 0.168043 0.997041 Ce\n0.145885 0.879571 0.755268 Ni\n0.120429 0.854115 0.255268 Ni\n0.342283 0.730564 0.067859 Ni\n0.657717 0.269436 0.567859 Ni\n0.269436 0.657717 0.567859 Ni\n0.879571 0.145885 0.755268 Ni\n0.630212 0.994743 0.937165 Ni\n0.369788 0.005257 0.437165 Ni\n0.005257 0.369788 0.437165 Ni\n0.994743 0.630212 0.937165 Ni\n0.528269 0.788696 0.276631 Ni\n0.471731 0.211304 0.776631 Ni\n0.211304 0.471731 0.776631 Ni\n0.788696 0.528269 0.276631 Ni\n0.196209 0.457831 0.233927 Ni\n0.803791 0.542169 0.733927 Ni\n0.542169 0.803791 0.733927 Ni\n0.457831 0.196209 0.233927 Ni\n0.218817 0.218817 0.597864 Ni\n0.781183 0.781183 0.097864 Ni\n0.436089 0.436089 0.418724 Ni\n0.563911 0.563911 0.918724 Ni\n0.730564 0.342283 0.067859 Ni\n0.854115 0.120429 0.255268 Ni\n0.013343 0.600978 0.122516 B\n0.986657 0.399022 0.622516 B\n0.244874 0.675330 0.385654 B\n0.755126 0.324670 0.885654 B\n0.324670 0.755126 0.885654 B\n0.675330 0.244874 0.385654 B\n0.487156 0.487156 0.655541 B\n0.512844 0.512844 0.155541 B\n0.836638 0.836638 0.835794 B\n0.163362 0.163362 0.335794 B\n0.399022 0.986657 0.622516 B\n0.600978 0.013343 0.122516 B\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"B"
],
"chemical_system": "B-Ce-Ni",
"density": 7.79904716366781,
"density_atomic": 0.09813807202228175,
"volume": 387.2095631894245,
"volume_molar": 6.136396034591654,
"formula_full": "Ce2 Ni24 B12",
"formula_reduced": "Ce(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -245.60711085,
"energy_per_atom": -6.463345022368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.60711085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7182372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.095000Z",
"spacegroup": 36
},
{
"id": "mp-973019",
"created_at": "2022-09-04T14:39:08.439291Z",
"structure_string": "Li1 Sm1 Cu2 P2\n1.0\n2.006087 -3.474644 0.000000\n2.006087 3.474644 0.000000\n0.000000 0.000000 6.665713\nLi Sm Cu P\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.659291 Cu\n0.666667 0.333333 0.340709 Cu\n0.333333 0.666667 0.267351 P\n0.666667 0.333333 0.732649 P\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Li",
"Sm",
"Cu",
"P"
],
"chemical_system": "Cu-Li-P-Sm",
"density": 6.188932161933015,
"density_atomic": 0.06456758836479382,
"volume": 92.9258804913266,
"volume_molar": 9.326878876095112,
"formula_full": "Li1 Sm1 Cu2 P2",
"formula_reduced": "LiSm(CuP)2",
"formula_anonymous": "ABC2D2",
"energy": -30.45395972,
"energy_per_atom": -5.075659953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.45395972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.399000Z",
"spacegroup": 164
},
{
"id": "mp-29380",
"created_at": "2022-09-04T14:39:07.288410Z",
"structure_string": "K16 Te16 As8\n1.0\n8.367508 0.000000 0.000000\n0.000000 9.222823 0.000000\n0.000000 0.000000 20.493696\nK Te As\n16 16 8\ndirect\n0.250000 0.419596 0.543421 K\n0.750000 0.580404 0.456579 K\n0.750000 0.919596 0.956579 K\n0.250000 0.080404 0.043421 K\n0.250000 0.498462 0.188204 K\n0.750000 0.501538 0.811796 K\n0.750000 0.998462 0.311796 K\n0.250000 0.001538 0.688204 K\n0.250000 0.603759 0.716436 K\n0.750000 0.396241 0.283564 K\n0.750000 0.103759 0.783564 K\n0.250000 0.896241 0.216436 K\n0.250000 0.925247 0.442562 K\n0.750000 0.074753 0.557438 K\n0.750000 0.425247 0.057438 K\n0.250000 0.574753 0.942562 K\n0.996713 0.238959 0.417982 Te\n0.496713 0.761041 0.582018 Te\n0.003287 0.738959 0.082018 Te\n0.503287 0.261041 0.917982 Te\n0.003287 0.761041 0.582018 Te\n0.503287 0.238959 0.417982 Te\n0.996713 0.261041 0.917982 Te\n0.496713 0.738959 0.082018 Te\n0.991970 0.180869 0.179146 Te\n0.491970 0.819131 0.820854 Te\n0.008030 0.680869 0.320854 Te\n0.508030 0.319131 0.679146 Te\n0.008030 0.819131 0.820854 Te\n0.508030 0.180869 0.179146 Te\n0.991970 0.319131 0.679146 Te\n0.491970 0.680869 0.320854 Te\n0.250000 0.312523 0.348967 As\n0.750000 0.687477 0.651033 As\n0.750000 0.812523 0.151033 As\n0.250000 0.187477 0.848967 As\n0.250000 0.573028 0.386786 As\n0.750000 0.426972 0.613214 As\n0.750000 0.073028 0.113214 As\n0.250000 0.926972 0.886786 As\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Te",
"As"
],
"chemical_system": "As-K-Te",
"density": 3.4297109719494943,
"density_atomic": 0.025291797238445306,
"volume": 1581.5404347460603,
"volume_molar": 23.810647789180923,
"formula_full": "K16 Te16 As8",
"formula_reduced": "K2Te2As",
"formula_anonymous": "AB2C2",
"energy": -139.50940577,
"energy_per_atom": -3.48773514425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.75740577,
"band_gap": 0.9604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0362141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.242000Z",
"spacegroup": 62
},
{
"id": "mp-571258",
"created_at": "2022-09-04T14:39:08.229252Z",
"structure_string": "Er6 I7\n1.0\n1.975361 11.039651 0.000000\n-1.975361 11.039651 0.000000\n0.000000 6.669733 10.538372\nEr I\n6 7\ndirect\n0.132302 0.132302 0.446821 Er\n0.312287 0.312287 0.375941 Er\n0.763355 0.763355 0.194085 Er\n0.687713 0.687713 0.624059 Er\n0.236645 0.236645 0.805915 Er\n0.867698 0.867698 0.553179 Er\n0.613261 0.613261 0.931962 I\n0.165473 0.165473 0.165464 I\n0.834527 0.834527 0.834536 I\n0.386739 0.386739 0.068038 I\n0.053485 0.053485 0.729839 I\n0.500000 0.500000 0.500000 I\n0.946515 0.946515 0.270161 I\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Er",
"I"
],
"chemical_system": "Er-I",
"density": 6.835000616319358,
"density_atomic": 0.028283816597835243,
"volume": 459.6267959464488,
"volume_molar": 21.29182509428702,
"formula_full": "Er6 I7",
"formula_reduced": "Er6I7",
"formula_anonymous": "A6B7",
"energy": -52.18766584,
"energy_per_atom": -4.014435833846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.53466584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8902545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.423000Z",
"spacegroup": 12
},
{
"id": "mp-21026",
"created_at": "2022-09-04T14:39:06.693923Z",
"structure_string": "Li2 In1 Pt1\n1.0\n0.000000 3.191630 3.191630\n3.191630 0.000000 3.191630\n3.191630 3.191630 0.000000\nLi In Pt\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"In",
"Pt"
],
"chemical_system": "In-Li-Pt",
"density": 8.268693042445866,
"density_atomic": 0.06151660788680087,
"volume": 65.0230911197275,
"volume_molar": 9.789455184332624,
"formula_full": "Li2 In1 Pt1",
"formula_reduced": "Li2InPt",
"formula_anonymous": "ABC2",
"energy": -14.91346088,
"energy_per_atom": -3.72836522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.91346088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.665000Z",
"spacegroup": 216
},
{
"id": "mp-1196857",
"created_at": "2022-09-04T14:39:11.168662Z",
"structure_string": "C52\n1.0\n9.105024 0.000000 0.000000\n0.000000 18.943520 0.000000\n0.000000 0.000000 5.917269\nC\n52\ndirect\n0.860296 0.788265 0.077894 C\n0.360296 0.711735 0.422106 C\n0.139704 0.288265 0.922106 C\n0.639704 0.211735 0.577894 C\n0.139704 0.211735 0.922106 C\n0.639704 0.288265 0.577894 C\n0.860296 0.711735 0.077894 C\n0.360296 0.788265 0.422106 C\n0.922058 0.840189 0.207588 C\n0.422058 0.659811 0.292412 C\n0.077942 0.340189 0.792412 C\n0.577942 0.159811 0.707588 C\n0.077942 0.159811 0.792412 C\n0.577942 0.340189 0.707588 C\n0.922058 0.659811 0.207588 C\n0.422058 0.840189 0.292412 C\n0.898630 0.905657 0.156797 C\n0.398630 0.594343 0.343203 C\n0.101370 0.405657 0.843203 C\n0.601370 0.094343 0.656797 C\n0.101370 0.094343 0.843203 C\n0.601370 0.405657 0.656797 C\n0.898630 0.594343 0.156797 C\n0.398630 0.905657 0.343203 C\n0.819340 0.926678 0.984225 C\n0.319340 0.573322 0.515775 C\n0.180660 0.426678 0.015775 C\n0.680660 0.073322 0.484225 C\n0.180660 0.073322 0.015775 C\n0.680660 0.426678 0.484225 C\n0.819340 0.573322 0.984225 C\n0.319340 0.926678 0.515775 C\n0.753751 0.885473 0.844101 C\n0.253751 0.614527 0.655899 C\n0.246249 0.385473 0.155899 C\n0.746249 0.114527 0.344101 C\n0.246249 0.114527 0.155899 C\n0.746249 0.385473 0.344101 C\n0.753751 0.614527 0.844101 C\n0.253751 0.885473 0.655899 C\n0.767227 0.813059 0.875266 C\n0.267227 0.686941 0.624734 C\n0.232773 0.313059 0.124734 C\n0.732773 0.186941 0.375266 C\n0.232773 0.186941 0.124734 C\n0.732773 0.313059 0.375266 C\n0.767227 0.686941 0.875266 C\n0.267227 0.813059 0.624734 C\n0.721100 0.750000 0.773747 C\n0.221100 0.750000 0.726253 C\n0.278900 0.250000 0.226253 C\n0.778900 0.250000 0.273747 C\n",
"nsites": 52,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 1.0161496501694414,
"density_atomic": 0.05094953856694336,
"volume": 1020.61768295853,
"volume_molar": 11.819814132541001,
"formula_full": "C52",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -396.63443624,
"energy_per_atom": -7.627585312307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.63443624,
"band_gap": 0.5989,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0250677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.549000Z",
"spacegroup": 62
},
{
"id": "mp-1079455",
"created_at": "2022-09-04T14:39:11.170185Z",
"structure_string": "Ce2 Ni2 As2 O2\n1.0\n4.014537 0.000000 0.000000\n0.000000 4.014537 0.000000\n0.000000 0.000000 7.907230\nCe Ni As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.845261 Ce\n0.500000 0.000000 0.154739 Ce\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.351368 As\n0.500000 0.000000 0.648632 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ce",
"Ni",
"As",
"O"
],
"chemical_system": "As-Ce-Ni-O",
"density": 7.550537307938329,
"density_atomic": 0.06277615120505088,
"volume": 127.4369302104703,
"volume_molar": 9.593039146871856,
"formula_full": "Ce2 Ni2 As2 O2",
"formula_reduced": "CeNiAsO",
"formula_anonymous": "ABCD",
"energy": -55.14998677,
"energy_per_atom": -6.89374834625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.69398677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.471055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.727000Z",
"spacegroup": 129
},
{
"id": "mp-17165",
"created_at": "2022-09-04T14:39:07.160298Z",
"structure_string": "Cs4 Na2 Cr2 C12 N12\n1.0\n8.028681 0.000000 0.000000\n0.000000 7.697625 0.000000\n0.000000 7.673327 11.117054\nCs Na Cr C N\n4 2 2 12 12\ndirect\n0.555472 0.736465 0.249657 Cs\n0.055472 0.263535 0.250343 Cs\n0.444528 0.263535 0.750343 Cs\n0.944528 0.736465 0.749657 Cs\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.144073 0.240877 0.974863 C\n0.355927 0.240877 0.474863 C\n0.855927 0.759123 0.025137 C\n0.644073 0.759123 0.525137 C\n0.289875 0.826820 0.529656 C\n0.789875 0.173180 0.970344 C\n0.710125 0.173180 0.470344 C\n0.210125 0.826820 0.029656 C\n0.012588 0.125814 0.820446 C\n0.512588 0.874186 0.679554 C\n0.987412 0.874186 0.179554 C\n0.487412 0.125814 0.320446 C\n0.022043 0.199003 0.716926 N\n0.522043 0.800997 0.783074 N\n0.977957 0.800997 0.283074 N\n0.477957 0.199003 0.216926 N\n0.169363 0.725860 0.547654 N\n0.330637 0.725860 0.047654 N\n0.830637 0.274140 0.452346 N\n0.669363 0.274140 0.952346 N\n0.228515 0.378659 0.960144 N\n0.728515 0.621341 0.539856 N\n0.771485 0.621341 0.039856 N\n0.271485 0.378659 0.460144 N\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"Na",
"Cr",
"C",
"N"
],
"chemical_system": "C-Cr-Cs-N-Na",
"density": 2.401919496027178,
"density_atomic": 0.046575691386210774,
"volume": 687.0536764479236,
"volume_molar": 12.929793591390291,
"formula_full": "Cs4 Na2 Cr2 C12 N12",
"formula_reduced": "Cs2NaCr(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -245.02497725,
"energy_per_atom": -7.6570305390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.69297725,
"band_gap": 1.8425,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9960148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.889000Z",
"spacegroup": 14
},
{
"id": "mp-567910",
"created_at": "2022-09-04T14:39:08.287975Z",
"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Cd",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Cd-Hg",
"density": 6.7893625771133435,
"density_atomic": 0.03317661482909765,
"volume": 2049.636478895984,
"volume_molar": 18.15176379815057,
"formula_full": "Cd4 Hg24 As16 Br24",
"formula_reduced": "CdHg6(As2Br3)2",
"formula_anonymous": "AB4C6D6",
"energy": -163.00282608,
"energy_per_atom": -2.397100383529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.18682608,
"band_gap": 1.3414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.511000Z",
"spacegroup": 205
},
{
"id": "mp-30595",
"created_at": "2022-09-04T14:39:06.399625Z",
"structure_string": "Cu1 Sn1 Rh2\n1.0\n0.000000 3.112499 3.112499\n3.112499 0.000000 3.112499\n3.112499 3.112499 0.000000\nCu Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Sn",
"Rh"
],
"chemical_system": "Cu-Rh-Sn",
"density": 10.68558131024305,
"density_atomic": 0.06632882958349655,
"volume": 60.30560203033118,
"volume_molar": 9.079220601079903,
"formula_full": "Cu1 Sn1 Rh2",
"formula_reduced": "CuSnRh2",
"formula_anonymous": "ABC2",
"energy": -24.23106296,
"energy_per_atom": -6.05776574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.23106296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.797000Z",
"spacegroup": 225
},
{
"id": "mp-849432",
"created_at": "2022-09-04T14:39:15.348864Z",
"structure_string": "Ni4 H48 S8 N8 O40\n1.0\n2.492239 -0.888496 6.125548\n7.862482 -5.419792 -6.367022\n5.255147 12.680605 -0.036286\nNi H S N O\n4 48 8 8 40\ndirect\n0.999683 0.000220 0.500063 Ni\n0.500177 0.499916 0.250052 Ni\n0.000049 0.000106 0.000113 Ni\n0.499940 0.499870 0.749921 Ni\n0.395711 0.103252 0.075965 H\n0.395564 0.103185 0.575879 H\n0.895737 0.603214 0.325977 H\n0.895533 0.603186 0.825942 H\n0.104298 0.396737 0.674045 H\n0.104497 0.396816 0.174125 H\n0.604468 0.896803 0.924067 H\n0.604328 0.896779 0.424027 H\n0.820540 0.121886 0.152952 H\n0.820435 0.121815 0.652969 H\n0.320678 0.621727 0.402912 H\n0.320605 0.621629 0.902879 H\n0.679443 0.378092 0.597045 H\n0.679565 0.378197 0.097039 H\n0.179370 0.878348 0.847120 H\n0.179319 0.878297 0.347091 H\n0.388480 0.091545 0.459194 H\n0.388577 0.091554 0.959274 H\n0.888509 0.591572 0.709251 H\n0.888554 0.591610 0.209285 H\n0.111552 0.408466 0.290820 H\n0.111455 0.408453 0.790736 H\n0.611465 0.908385 0.540723 H\n0.611520 0.908443 0.040759 H\n0.053883 0.125982 0.182013 H\n0.053825 0.125914 0.681992 H\n0.553949 0.625910 0.432041 H\n0.553921 0.625860 0.931965 H\n0.446116 0.374012 0.567996 H\n0.446179 0.374079 0.068031 H\n0.946076 0.874126 0.818043 H\n0.946075 0.874113 0.317992 H\n0.808783 0.135546 0.404004 H\n0.808881 0.135526 0.904065 H\n0.308765 0.635523 0.654112 H\n0.308881 0.635451 0.154103 H\n0.691253 0.364460 0.345979 H\n0.691107 0.364461 0.845949 H\n0.191146 0.864525 0.595870 H\n0.191229 0.864482 0.095907 H\n0.047561 0.137075 0.365205 H\n0.047655 0.137119 0.865250 H\n0.547500 0.637054 0.615288 H\n0.547635 0.637044 0.115272 H\n0.452491 0.362943 0.384782 H\n0.452306 0.362877 0.884732 H\n0.952408 0.862951 0.634700 H\n0.952469 0.862956 0.134702 H\n0.473295 0.198184 0.278091 S\n0.473257 0.198146 0.778080 S\n0.973206 0.698177 0.528048 S\n0.973189 0.698165 0.028038 S\n0.026742 0.301822 0.471905 S\n0.026713 0.301846 0.971911 S\n0.526841 0.801831 0.721952 S\n0.526745 0.801800 0.221912 S\n0.540306 0.349080 0.322431 N\n0.540163 0.349024 0.822395 N\n0.040195 0.849101 0.572335 N\n0.040291 0.849095 0.072352 N\n0.959731 0.150938 0.427552 N\n0.959839 0.150966 0.927601 N\n0.459714 0.650906 0.677650 N\n0.459839 0.650891 0.177629 N\n0.251256 0.177832 0.265299 O\n0.251233 0.177800 0.765290 O\n0.751172 0.677824 0.515310 O\n0.751166 0.677855 0.015318 O\n0.248743 0.322169 0.484698 O\n0.248749 0.322223 0.984693 O\n0.748861 0.822127 0.734655 O\n0.748761 0.822184 0.234702 O\n0.936023 0.079213 0.140866 O\n0.935954 0.079174 0.640845 O\n0.436251 0.579111 0.390798 O\n0.436156 0.579015 0.890785 O\n0.563984 0.420784 0.609139 O\n0.564051 0.420836 0.109170 O\n0.063871 0.920974 0.859225 O\n0.063772 0.920925 0.359220 O\n0.580781 0.177569 0.184435 O\n0.580779 0.177552 0.684413 O\n0.080496 0.677442 0.434317 O\n0.080429 0.677422 0.934303 O\n0.919225 0.322430 0.565569 O\n0.919215 0.322441 0.065582 O\n0.419581 0.822579 0.815699 O\n0.419211 0.822442 0.315575 O\n0.314422 0.062949 0.516150 O\n0.314596 0.062950 0.016235 O\n0.814464 0.562938 0.766179 O\n0.814611 0.562936 0.266226 O\n0.185600 0.437064 0.233863 O\n0.185419 0.437045 0.733777 O\n0.685368 0.937071 0.483774 O\n0.685549 0.937063 0.983830 O\n0.537315 0.136370 0.354249 O\n0.537353 0.136335 0.854219 O\n0.037254 0.636395 0.604235 O\n0.037248 0.636393 0.104229 O\n0.962726 0.363633 0.395748 O\n0.962659 0.363652 0.895759 O\n0.462763 0.863608 0.645772 O\n0.462723 0.863617 0.145745 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Ni",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-Ni-O-S",
"density": 2.1103721284566856,
"density_atomic": 0.10626019009810252,
"volume": 1016.3731111368354,
"volume_molar": 5.667353648097358,
"formula_full": "Ni4 H48 S8 N8 O40",
"formula_reduced": "NiH12S2(NO5)2",
"formula_anonymous": "AB2C2D10E12",
"energy": -616.0312071000001,
"energy_per_atom": -5.703992658333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.4992071,
"band_gap": 4.1149,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.694000Z",
"spacegroup": 2
}
]
}