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=12122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12120",
"results": [
{
"id": "mp-1046809",
"created_at": "2022-09-04T14:48:21.205837Z",
"structure_string": "Ag8 O12\n1.0\n1.655089 -5.505361 0.000000\n1.655089 5.505361 0.000000\n0.000000 0.000000 15.556947\nAg O\n8 12\ndirect\n0.635955 0.364045 0.048740 Ag\n0.364045 0.635955 0.951260 Ag\n0.635955 0.364045 0.451260 Ag\n0.364045 0.635955 0.548740 Ag\n0.094112 0.905888 0.633005 Ag\n0.905888 0.094112 0.366995 Ag\n0.905888 0.094112 0.133005 Ag\n0.094112 0.905888 0.866995 Ag\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.475316 0.524684 0.846276 O\n0.524684 0.475316 0.153724 O\n0.524684 0.475316 0.346276 O\n0.475316 0.524684 0.653724 O\n0.713159 0.286841 0.922946 O\n0.286841 0.713159 0.077054 O\n0.286841 0.713159 0.422946 O\n0.713159 0.286841 0.577054 O\n0.179631 0.820369 0.750000 O\n0.820369 0.179631 0.250000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 6.178949935751977,
"density_atomic": 0.07054536316992635,
"volume": 283.5055218558439,
"volume_molar": 8.536550794265741,
"formula_full": "Ag8 O12",
"formula_reduced": "Ag2O3",
"formula_anonymous": "A2B3",
"energy": -84.48675948,
"energy_per_atom": -4.224337974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.24275948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3495397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.923000Z",
"spacegroup": 63
},
{
"id": "mp-865912",
"created_at": "2022-09-04T14:48:26.420085Z",
"structure_string": "Li1 Zn2 Rh1\n1.0\n0.000000 3.028461 3.028461\n3.028461 0.000000 3.028461\n3.028461 3.028461 0.000000\nLi Zn Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Rh"
],
"chemical_system": "Li-Rh-Zn",
"density": 7.193912960805144,
"density_atomic": 0.0720052296539429,
"volume": 55.551520621821474,
"volume_molar": 8.36347691541629,
"formula_full": "Li1 Zn2 Rh1",
"formula_reduced": "LiZn2Rh",
"formula_anonymous": "ABC2",
"energy": -13.45280658,
"energy_per_atom": -3.363201645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.45280658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.424000Z",
"spacegroup": 225
},
{
"id": "mp-638650",
"created_at": "2022-09-04T14:48:20.975453Z",
"structure_string": "Pr7 Fe1 I12\n1.0\n5.943402 -8.071303 0.000000\n5.943402 8.071303 0.000000\n-5.017650 0.000000 8.677163\nPr Fe I\n7 1 12\ndirect\n0.800822 0.529814 0.598936 Pr\n0.529814 0.598936 0.800822 Pr\n0.199178 0.470186 0.401064 Pr\n0.470186 0.401064 0.199178 Pr\n0.000000 0.000000 0.000000 Pr\n0.598936 0.800822 0.529814 Pr\n0.401064 0.199178 0.470186 Pr\n0.500000 0.500000 0.500000 Fe\n0.729616 0.184967 0.575621 I\n0.972039 0.891621 0.656672 I\n0.575621 0.729616 0.184967 I\n0.108379 0.343328 0.027961 I\n0.656672 0.972039 0.891621 I\n0.891621 0.656672 0.972039 I\n0.027961 0.108379 0.343328 I\n0.815033 0.424379 0.270384 I\n0.343328 0.027961 0.108379 I\n0.270384 0.815033 0.424379 I\n0.184967 0.575621 0.729616 I\n0.424379 0.270384 0.815033 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"I"
],
"chemical_system": "Fe-I-Pr",
"density": 5.116332901700294,
"density_atomic": 0.02402389864800851,
"volume": 832.5043446542314,
"volume_molar": 25.067291734096678,
"formula_full": "Pr7 Fe1 I12",
"formula_reduced": "Pr7FeI12",
"formula_anonymous": "AB7C12",
"energy": -89.22093292,
"energy_per_atom": -4.461046646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.67293292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0260624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.463000Z",
"spacegroup": 148
},
{
"id": "mp-1095993",
"created_at": "2022-09-04T14:48:20.980489Z",
"structure_string": "Zr1 In1 Ag2\n1.0\n-5.693530 5.886436 8.323940\n5.693530 -5.886436 8.323940\n5.693530 5.886436 -8.323940\nZr In Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.250538 0.250538 Ag\n0.000000 0.749462 0.749461 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"In",
"Ag"
],
"chemical_system": "Ag-In-Zr",
"density": 0.627639778049726,
"density_atomic": 0.00358456961408816,
"volume": 1115.8940767335375,
"volume_molar": 168.00178008349013,
"formula_full": "Zr1 In1 Ag2",
"formula_reduced": "ZrInAg2",
"formula_anonymous": "ABC2",
"energy": -8.90366832,
"energy_per_atom": -2.22591708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.90366832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8755774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.720000Z",
"spacegroup": 71
},
{
"id": "mp-757365",
"created_at": "2022-09-04T14:48:20.994488Z",
"structure_string": "La2 Ta6 O18\n1.0\n2.797849 8.388601 0.000000\n-2.797849 8.388601 0.000000\n0.000000 5.592291 7.984020\nLa Ta O\n2 6 18\ndirect\n0.332976 0.332976 0.000629 La\n0.667024 0.667024 0.999371 La\n0.584421 0.584421 0.746990 Ta\n0.748801 0.748801 0.262842 Ta\n0.923213 0.923213 0.741043 Ta\n0.076787 0.076787 0.258957 Ta\n0.251199 0.251199 0.737158 Ta\n0.415579 0.415579 0.253010 Ta\n0.575045 0.094452 0.233936 O\n0.665063 0.665063 0.502030 O\n0.500000 0.500000 0.000000 O\n0.424553 0.924570 0.226540 O\n0.094452 0.575045 0.233936 O\n0.250389 0.730638 0.766975 O\n0.269362 0.749611 0.233025 O\n0.924570 0.424553 0.226540 O\n0.730638 0.250389 0.766975 O\n0.000000 0.000000 0.500000 O\n0.075430 0.575447 0.773460 O\n0.174024 0.174024 0.999764 O\n0.825976 0.825976 0.000236 O\n0.749611 0.269362 0.233025 O\n0.905548 0.424955 0.766064 O\n0.575447 0.075430 0.773460 O\n0.424955 0.905548 0.766064 O\n0.334937 0.334937 0.497970 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"Ta",
"O"
],
"chemical_system": "La-O-Ta",
"density": 7.317436219304885,
"density_atomic": 0.06937578756641835,
"volume": 374.77052026412474,
"volume_molar": 8.680464714342275,
"formula_full": "La2 Ta6 O18",
"formula_reduced": "LaTa3O9",
"formula_anonymous": "AB3C9",
"energy": -261.76860346,
"energy_per_atom": -10.06802321,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.40260346,
"band_gap": 2.2438,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.412000Z",
"spacegroup": 12
},
{
"id": "mp-1100772",
"created_at": "2022-09-04T14:48:21.002183Z",
"structure_string": "Ti1 V1 Ru2\n1.0\n0.000000 3.047819 3.047819\n3.047819 0.000000 3.047819\n3.047819 3.047819 0.000000\nTi V Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"V",
"Ru"
],
"chemical_system": "Ru-Ti-V",
"density": 8.825590415568433,
"density_atomic": 0.07064191752545987,
"volume": 56.62360451297731,
"volume_molar": 8.524882917893017,
"formula_full": "Ti1 V1 Ru2",
"formula_reduced": "TiVRu2",
"formula_anonymous": "ABC2",
"energy": -37.46228884,
"energy_per_atom": -9.36557221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.46228884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0981503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.123000Z",
"spacegroup": 225
},
{
"id": "mp-1206500",
"created_at": "2022-09-04T14:48:21.004674Z",
"structure_string": "Sc6 Mn1 Te2\n1.0\n3.859704 -6.685203 0.000000\n3.859704 6.685203 0.000000\n0.000000 0.000000 3.873788\nSc Mn Te\n6 1 2\ndirect\n0.234268 0.000000 0.500000 Sc\n0.000000 0.234268 0.500000 Sc\n0.765732 0.765732 0.500000 Sc\n0.619473 0.000000 0.000000 Sc\n0.000000 0.619473 0.000000 Sc\n0.380527 0.380527 0.000000 Sc\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.500000 Te\n0.666667 0.333333 0.500000 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sc",
"Mn",
"Te"
],
"chemical_system": "Mn-Sc-Te",
"density": 4.816681477299857,
"density_atomic": 0.045020266852724256,
"volume": 199.90996564817993,
"volume_molar": 13.376510582890049,
"formula_full": "Sc6 Mn1 Te2",
"formula_reduced": "Sc6MnTe2",
"formula_anonymous": "AB2C6",
"energy": -59.62610244,
"energy_per_atom": -6.625122493333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.78210244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0429464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.527000Z",
"spacegroup": 189
},
{
"id": "mp-1093794",
"created_at": "2022-09-04T14:48:21.007849Z",
"structure_string": "Zn1 Sn1 Rh2\n1.0\n-4.968723 5.421324 7.667868\n4.968723 -5.421324 7.667868\n4.968723 5.421324 -7.667868\nZn Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.252559 0.252559 Rh\n0.000000 0.747441 0.747441 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"Rh"
],
"chemical_system": "Rh-Sn-Zn",
"density": 0.7837020423732679,
"density_atomic": 0.004841447454365947,
"volume": 826.1991971828297,
"volume_molar": 124.38719653084989,
"formula_full": "Zn1 Sn1 Rh2",
"formula_reduced": "ZnSnRh2",
"formula_anonymous": "ABC2",
"energy": -12.07401783,
"energy_per_atom": -3.0185044575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.07401783,
"band_gap": 0.209,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.222000Z",
"spacegroup": 71
},
{
"id": "mp-26155",
"created_at": "2022-09-04T14:48:21.010373Z",
"structure_string": "Li2 Mn2 P8 O24\n1.0\n4.224398 5.870943 0.000000\n-4.224398 5.870943 0.000000\n0.000000 4.576456 9.108077\nLi Mn P O\n2 2 8 24\ndirect\n0.025560 0.974440 0.250000 Li\n0.974440 0.025560 0.750000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.739780 0.272027 0.029094 P\n0.696533 0.681591 0.811110 P\n0.260220 0.727973 0.970906 P\n0.303467 0.318409 0.188890 P\n0.272027 0.739780 0.529094 P\n0.727973 0.260220 0.470906 P\n0.318409 0.303467 0.688890 P\n0.681591 0.696533 0.311110 P\n0.491754 0.787647 0.430304 O\n0.678273 0.190985 0.933922 O\n0.808715 0.666443 0.660047 O\n0.321727 0.809015 0.066078 O\n0.466324 0.666168 0.846329 O\n0.093755 0.846201 0.905203 O\n0.872443 0.696083 0.343750 O\n0.809015 0.321727 0.566078 O\n0.212353 0.508246 0.069696 O\n0.153799 0.906245 0.594797 O\n0.191285 0.333557 0.339953 O\n0.666443 0.808715 0.160047 O\n0.333832 0.533676 0.653671 O\n0.303917 0.127557 0.156250 O\n0.696083 0.872443 0.843750 O\n0.666168 0.466324 0.346329 O\n0.533676 0.333832 0.153671 O\n0.508246 0.212353 0.569696 O\n0.846201 0.093755 0.405203 O\n0.787647 0.491754 0.930304 O\n0.190985 0.678273 0.433922 O\n0.127557 0.303917 0.656250 O\n0.906245 0.153799 0.094797 O\n0.333557 0.191285 0.839953 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.776985460859941,
"density_atomic": 0.07968436559418751,
"volume": 451.78247616777134,
"volume_molar": 7.557493512176846,
"formula_full": "Li2 Mn2 P8 O24",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -276.43831414,
"energy_per_atom": -7.678842059444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.61431414,
"band_gap": 1.2053,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0041002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.461000Z",
"spacegroup": 15
},
{
"id": "mp-758650",
"created_at": "2022-09-04T14:48:21.012099Z",
"structure_string": "Li12 Mn2 Ni14 O32\n1.0\n6.449834 0.000000 0.000000\n-3.123621 6.963382 0.000000\n-2.105190 -1.841221 12.290485\nLi Mn Ni O\n12 2 14 32\ndirect\n0.721710 0.806891 0.776475 Li\n0.224992 0.806006 0.282408 Li\n0.036987 0.682446 0.470619 Li\n0.349239 0.555940 0.150675 Li\n0.963013 0.317554 0.529381 Li\n0.650761 0.444060 0.849325 Li\n0.775008 0.193994 0.717592 Li\n0.278290 0.193109 0.223525 Li\n0.094678 0.071296 0.406201 Li\n0.905322 0.928704 0.593799 Li\n0.587261 0.059177 0.908676 Li\n0.412739 0.940823 0.091324 Li\n0.751395 0.496990 0.252947 Mn\n0.248605 0.503010 0.747053 Mn\n0.124564 0.751138 0.875244 Ni\n0.936364 0.622264 0.062594 Ni\n0.618205 0.746842 0.371599 Ni\n0.439115 0.622632 0.562628 Ni\n0.063636 0.377736 0.937406 Ni\n0.875436 0.248862 0.124756 Ni\n0.560885 0.377368 0.437372 Ni\n0.188186 0.131560 0.812415 Ni\n0.381795 0.253158 0.628401 Ni\n0.000000 0.000000 0.000000 Ni\n0.811814 0.868440 0.187585 Ni\n0.696279 0.125281 0.315326 Ni\n0.500000 0.000000 0.500000 Ni\n0.303721 0.874719 0.684674 Ni\n0.865121 0.728480 0.936139 O\n0.897115 0.756584 0.326501 O\n0.386525 0.777881 0.813223 O\n0.198105 0.631630 0.014651 O\n0.359143 0.747866 0.424165 O\n0.982492 0.479634 0.812466 O\n0.017508 0.520366 0.187534 O\n0.166784 0.588826 0.613629 O\n0.801895 0.368370 0.985349 O\n0.833216 0.411174 0.386371 O\n0.680250 0.604490 0.122011 O\n0.696767 0.648358 0.499580 O\n0.319750 0.395510 0.877989 O\n0.472942 0.466734 0.288096 O\n0.527058 0.533266 0.711904 O\n0.134879 0.271520 0.063861 O\n0.303233 0.351642 0.500420 O\n0.915241 0.119188 0.862113 O\n0.958232 0.124094 0.259365 O\n0.102885 0.243416 0.673499 O\n0.734649 0.992900 0.050767 O\n0.785343 0.039134 0.444425 O\n0.613475 0.222119 0.186777 O\n0.640857 0.252134 0.575835 O\n0.265351 0.007100 0.949233 O\n0.420160 0.114589 0.366011 O\n0.462137 0.161015 0.760613 O\n0.084759 0.880812 0.137887 O\n0.214657 0.960866 0.555575 O\n0.041768 0.875906 0.740635 O\n0.537863 0.838985 0.239387 O\n0.579840 0.885411 0.633989 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.593138465775831,
"density_atomic": 0.10869597723869145,
"volume": 551.9983491959662,
"volume_molar": 5.540352930242902,
"formula_full": "Li12 Mn2 Ni14 O32",
"formula_reduced": "Li6MnNi7O16",
"formula_anonymous": "AB6C7D16",
"energy": -367.78342332,
"energy_per_atom": -6.129723722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.88942332,
"band_gap": 0.2864,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9993523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.078000Z",
"spacegroup": 2
},
{
"id": "mp-776759",
"created_at": "2022-09-04T14:48:21.018421Z",
"structure_string": "Mn4 Fe2 P6 O24\n1.0\n7.253372 -4.344416 0.000000\n7.253372 4.344416 0.000000\n4.651279 0.000000 7.060521\nMn Fe P O\n4 2 6 24\ndirect\n0.854918 0.854918 0.854918 Mn\n0.645082 0.645082 0.645082 Mn\n0.354918 0.354918 0.354918 Mn\n0.145082 0.145082 0.145082 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.952031 0.250000 0.547969 P\n0.547969 0.952031 0.250000 P\n0.250000 0.547969 0.952031 P\n0.750000 0.452031 0.047969 P\n0.452031 0.047969 0.750000 P\n0.047969 0.750000 0.452031 P\n0.895121 0.678963 0.488919 O\n0.678963 0.488919 0.895121 O\n0.937590 0.096223 0.751147 O\n0.488919 0.895121 0.678963 O\n0.988919 0.178963 0.395121 O\n0.748853 0.403777 0.562410 O\n0.751147 0.937590 0.096223 O\n0.562410 0.748853 0.403777 O\n0.821037 0.604879 0.011081 O\n0.403777 0.562410 0.748853 O\n0.903777 0.248853 0.062410 O\n0.604879 0.011081 0.821037 O\n0.395121 0.988919 0.178963 O\n0.096223 0.751147 0.937590 O\n0.596223 0.437590 0.251147 O\n0.178963 0.395121 0.988919 O\n0.437590 0.251147 0.596223 O\n0.248853 0.062410 0.903777 O\n0.251147 0.596223 0.437590 O\n0.011081 0.821037 0.604879 O\n0.511081 0.104879 0.321037 O\n0.062410 0.903777 0.248853 O\n0.321037 0.511081 0.104879 O\n0.104879 0.321037 0.511081 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.363303673239651,
"density_atomic": 0.08090295787866461,
"volume": 444.9775501903345,
"volume_molar": 7.443659561905998,
"formula_full": "Mn4 Fe2 P6 O24",
"formula_reduced": "Mn2Fe(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -288.16910375000003,
"energy_per_atom": -8.00469732638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.49710375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9993728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.063000Z",
"spacegroup": 167
},
{
"id": "mp-1210649",
"created_at": "2022-09-04T14:48:21.024110Z",
"structure_string": "Nb8 Fe4 S16\n1.0\n0.000000 -3.341298 0.000000\n-8.753289 0.000000 0.000000\n0.000000 0.000000 -18.705335\nNb Fe S\n8 4 16\ndirect\n0.750000 0.882107 0.528702 Nb\n0.250000 0.117893 0.471298 Nb\n0.250000 0.617893 0.028702 Nb\n0.750000 0.382107 0.971298 Nb\n0.750000 0.513339 0.400144 Nb\n0.250000 0.486661 0.599856 Nb\n0.250000 0.986661 0.900144 Nb\n0.750000 0.013339 0.099856 Nb\n0.750000 0.763096 0.852511 Fe\n0.250000 0.236904 0.147489 Fe\n0.250000 0.736904 0.352511 Fe\n0.750000 0.263096 0.647489 Fe\n0.750000 0.683558 0.633289 S\n0.250000 0.316442 0.366711 S\n0.250000 0.816442 0.133289 S\n0.750000 0.183558 0.866711 S\n0.750000 0.628911 0.286356 S\n0.250000 0.371089 0.713644 S\n0.250000 0.871089 0.786356 S\n0.750000 0.128911 0.213644 S\n0.750000 0.966588 0.402011 S\n0.250000 0.033412 0.597989 S\n0.250000 0.533412 0.902011 S\n0.750000 0.466588 0.097989 S\n0.750000 0.830626 0.972500 S\n0.250000 0.169374 0.027500 S\n0.250000 0.669374 0.472500 S\n0.750000 0.330626 0.527500 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"S"
],
"chemical_system": "Fe-Nb-S",
"density": 4.491199042160483,
"density_atomic": 0.051180681283564324,
"volume": 547.0814240409819,
"volume_molar": 11.766433366985861,
"formula_full": "Nb8 Fe4 S16",
"formula_reduced": "Nb2FeS4",
"formula_anonymous": "AB2C4",
"energy": -208.30419524,
"energy_per_atom": -7.439435544285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.25619524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0114649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.672000Z",
"spacegroup": 62
}
]
}