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=-decomposes_to&page=75",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=73",
"results": [
{
"id": "mp-1104856",
"created_at": "2022-09-04T14:39:09.897854Z",
"structure_string": "La6 Pt8\n1.0\n4.469437 -6.960589 0.000000\n4.469437 6.960589 0.000000\n-6.370810 0.000000 5.276216\nLa Pt\n6 8\ndirect\n0.405351 0.029474 0.281601 La\n0.029474 0.281601 0.405351 La\n0.281601 0.405351 0.029474 La\n0.594649 0.970526 0.718399 La\n0.970526 0.718399 0.594649 La\n0.718399 0.594649 0.970526 La\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.222237 0.058751 0.552571 Pt\n0.058751 0.552571 0.222237 Pt\n0.552571 0.222237 0.058751 Pt\n0.777763 0.941249 0.447429 Pt\n0.941249 0.447429 0.777763 Pt\n0.447429 0.777763 0.941249 Pt\n",
"nsites": 14,
"nelements": 2,
"elements": [
"La",
"Pt"
],
"chemical_system": "La-Pt",
"density": 12.109909161144923,
"density_atomic": 0.04264583896464594,
"volume": 328.28525220493884,
"volume_molar": 14.12128570150173,
"formula_full": "La6 Pt8",
"formula_reduced": "La3Pt4",
"formula_anonymous": "A3B4",
"energy": -94.17000767,
"energy_per_atom": -6.726429119285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.17000767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.077000Z",
"spacegroup": 148
},
{
"id": "mp-1219519",
"created_at": "2022-09-04T14:39:09.900553Z",
"structure_string": "Re2 W4 C2\n1.0\n1.488327 -2.577859 0.000000\n1.488327 2.577859 0.000000\n0.000000 0.000000 13.973297\nRe W C\n2 4 2\ndirect\n0.333333 0.666667 0.593599 Re\n0.333333 0.666667 0.913197 Re\n0.000000 0.000000 0.071463 W\n0.000000 0.000000 0.415817 W\n0.000000 0.000000 0.756656 W\n0.333333 0.666667 0.248341 W\n0.666667 0.333333 0.160779 C\n0.666667 0.333333 0.506814 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Re",
"W",
"C"
],
"chemical_system": "C-Re-W",
"density": 17.5279294525646,
"density_atomic": 0.07461112383469418,
"volume": 107.22261760491,
"volume_molar": 8.071371198405275,
"formula_full": "Re2 W4 C2",
"formula_reduced": "ReW2C",
"formula_anonymous": "ABC2",
"energy": -93.52201854,
"energy_per_atom": -11.6902523175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.52201854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.275000Z",
"spacegroup": 156
},
{
"id": "mp-697840",
"created_at": "2022-09-04T14:39:09.904483Z",
"structure_string": "Ba3 La7 Ti3 Cr7 O30\n1.0\n5.608671 0.000000 0.000000\n-0.064272 7.952566 0.000000\n-2.778209 -3.967917 14.008729\nBa La Ti Cr O\n3 7 3 7 30\ndirect\n0.502521 0.751886 0.001435 Ba\n0.501866 0.248552 0.001729 Ba\n0.899778 0.649179 0.796539 Ba\n0.898522 0.144854 0.799755 La\n0.303595 0.549499 0.596710 La\n0.698974 0.950165 0.396770 La\n0.100792 0.350524 0.205480 La\n0.296100 0.045929 0.599134 La\n0.704196 0.451784 0.404233 La\n0.109634 0.852973 0.201684 La\n0.998494 0.001271 0.000346 Ti\n0.006019 0.498900 0.003899 Ti\n0.402933 0.392888 0.797325 Ti\n0.394897 0.900449 0.797174 Cr\n0.797546 0.296846 0.596813 Cr\n0.800832 0.798789 0.596523 Cr\n0.200489 0.700322 0.400466 Cr\n0.201365 0.199956 0.401151 Cr\n0.606565 0.101048 0.203323 Cr\n0.599477 0.602592 0.203763 Cr\n0.182916 0.445411 0.891675 O\n0.994407 0.247108 0.990691 O\n0.716051 0.946879 0.893322 O\n0.558332 0.868384 0.683807 O\n0.695749 0.457571 0.902958 O\n0.389529 0.633027 0.777957 O\n0.403890 0.154451 0.805508 O\n0.122095 0.317422 0.687668 O\n0.206034 0.948637 0.905686 O\n0.956963 0.269648 0.484398 O\n0.075714 0.895906 0.707650 O\n0.788469 0.035711 0.571230 O\n0.803070 0.553737 0.607831 O\n0.530357 0.712512 0.482548 O\n0.624041 0.316556 0.706472 O\n0.347845 0.664337 0.285047 O\n0.467899 0.288872 0.514124 O\n0.182490 0.437903 0.376593 O\n0.217849 0.961622 0.423762 O\n0.934977 0.111719 0.287567 O\n0.053269 0.728910 0.515627 O\n0.798073 0.061145 0.097596 O\n0.868757 0.686375 0.317378 O\n0.581373 0.847385 0.194899 O\n0.624977 0.362861 0.225545 O\n0.303242 0.531892 0.096100 O\n0.446097 0.137698 0.316680 O\n0.277053 0.075146 0.114364 O\n0.010111 0.756377 0.014212 O\n0.838138 0.543526 0.113468 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-La-O-Ti",
"density": 6.3034006448204964,
"density_atomic": 0.08002100895482259,
"volume": 624.8359106322749,
"volume_molar": 7.52569961146068,
"formula_full": "Ba3 La7 Ti3 Cr7 O30",
"formula_reduced": "Ba3La7Ti3Cr7O30",
"formula_anonymous": "A3B3C7D7E30",
"energy": -442.79586629,
"energy_per_atom": -8.8559173258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.19286629,
"band_gap": 1.5262000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.0008975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.803000Z",
"spacegroup": 1
},
{
"id": "mp-1025065",
"created_at": "2022-09-04T14:39:09.907349Z",
"structure_string": "La1 Mn2 Ni3\n1.0\n2.597126 -4.498354 0.000000\n2.597126 4.498354 0.000000\n0.000000 0.000000 3.996973\nLa Mn Ni\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.000000 Mn\n0.666667 0.333333 0.000000 Mn\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Mn",
"Ni"
],
"chemical_system": "La-Mn-Ni",
"density": 7.554207008062654,
"density_atomic": 0.06424560019021669,
"volume": 93.39160942127333,
"volume_molar": 9.373623628964168,
"formula_full": "La1 Mn2 Ni3",
"formula_reduced": "LaMn2Ni3",
"formula_anonymous": "AB2C3",
"energy": -41.56783264,
"energy_per_atom": -6.927972106666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.56783264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8333937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.979000Z",
"spacegroup": 191
},
{
"id": "mp-1215391",
"created_at": "2022-09-04T14:39:09.914507Z",
"structure_string": "Zr1 Mn6 Ga2 Sn4\n1.0\n-2.679785 -4.641523 0.000000\n-5.359750 0.000105 0.000000\n0.000000 0.000000 -8.781270\nZr Mn Ga Sn\n1 6 2 4\ndirect\n0.999995 0.000000 0.500000 Zr\n0.499974 0.000000 0.244849 Mn\n0.000001 0.500043 0.244760 Mn\n0.500044 0.499957 0.244760 Mn\n0.499974 0.000000 0.755151 Mn\n0.000001 0.500043 0.755240 Mn\n0.500044 0.499957 0.755240 Mn\n0.666579 0.666717 0.000000 Ga\n0.333296 0.333283 0.000000 Ga\n0.999936 0.000000 0.164555 Sn\n0.999936 0.000000 0.835445 Sn\n0.666741 0.666536 0.500000 Sn\n0.333276 0.333464 0.500000 Sn\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Ga",
"Sn"
],
"chemical_system": "Ga-Mn-Sn-Zr",
"density": 7.868286770742555,
"density_atomic": 0.05950809802132241,
"volume": 218.45766260823788,
"volume_molar": 10.119867648672285,
"formula_full": "Zr1 Mn6 Ga2 Sn4",
"formula_reduced": "ZrMn6(GaSn2)2",
"formula_anonymous": "AB2C4D6",
"energy": -87.10698513,
"energy_per_atom": -6.700537317692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.10698513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.5714222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.925000Z",
"spacegroup": 191
},
{
"id": "mp-22947",
"created_at": "2022-09-04T14:39:09.925310Z",
"structure_string": "K2 Re1 Cl6\n1.0\n0.000000 5.051585 5.051585\n5.051585 0.000000 5.051585\n5.051585 5.051585 0.000000\nK Re Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.764585 0.764585 0.235415 Cl\n0.235415 0.764585 0.235415 Cl\n0.235415 0.764585 0.764585 Cl\n0.235415 0.235415 0.764585 Cl\n0.764585 0.235415 0.235415 Cl\n0.764585 0.235415 0.764585 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Re",
"Cl"
],
"chemical_system": "Cl-K-Re",
"density": 3.0730185720287277,
"density_atomic": 0.034908365843679845,
"volume": 257.81785490338126,
"volume_molar": 17.251282362993535,
"formula_full": "K2 Re1 Cl6",
"formula_reduced": "K2ReCl6",
"formula_anonymous": "AB2C6",
"energy": -40.91260132,
"energy_per_atom": -4.545844591111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.22860132,
"band_gap": 1.0776,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9999495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.294000Z",
"spacegroup": 225
},
{
"id": "mp-1188476",
"created_at": "2022-09-04T14:39:09.927422Z",
"structure_string": "Ho12 Pt4\n1.0\n6.463587 0.000000 0.000000\n0.000000 6.993932 0.000000\n0.000000 0.000000 9.526833\nHo Pt\n12 4\ndirect\n0.324148 0.682024 0.060032 Ho\n0.175852 0.182024 0.439968 Ho\n0.675852 0.317976 0.560032 Ho\n0.824148 0.817976 0.939968 Ho\n0.675852 0.317976 0.939968 Ho\n0.824148 0.817976 0.560032 Ho\n0.324148 0.682024 0.439968 Ho\n0.175852 0.182024 0.060032 Ho\n0.869251 0.528104 0.250000 Ho\n0.630749 0.028104 0.250000 Ho\n0.130749 0.471896 0.750000 Ho\n0.369251 0.971896 0.750000 Ho\n0.055059 0.890407 0.250000 Pt\n0.444941 0.390407 0.250000 Pt\n0.944941 0.109593 0.750000 Pt\n0.555059 0.609593 0.750000 Pt\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ho",
"Pt"
],
"chemical_system": "Ho-Pt",
"density": 10.639860013459755,
"density_atomic": 0.037151506232313745,
"volume": 430.66894515526997,
"volume_molar": 16.209681304285976,
"formula_full": "Ho12 Pt4",
"formula_reduced": "Ho3Pt",
"formula_anonymous": "AB3",
"energy": -90.76101825,
"energy_per_atom": -5.672563640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.76101825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.617000Z",
"spacegroup": 62
},
{
"id": "mp-558270",
"created_at": "2022-09-04T14:39:09.920358Z",
"structure_string": "Al8 S40 N40 Cl32\n1.0\n9.903770 0.000000 0.000000\n0.000000 14.336760 0.000000\n0.000000 0.000000 21.484999\nAl S N Cl\n8 40 40 32\ndirect\n0.944459 0.250000 0.370486 Al\n0.055541 0.750000 0.629514 Al\n0.444459 0.250000 0.129514 Al\n0.466333 0.750000 0.380752 Al\n0.966333 0.750000 0.119248 Al\n0.033667 0.250000 0.880752 Al\n0.555541 0.750000 0.870486 Al\n0.533667 0.250000 0.619248 Al\n0.412338 0.394810 0.368710 S\n0.572047 0.893556 0.046558 S\n0.912338 0.105190 0.131290 S\n0.518600 0.101633 0.822072 S\n0.018600 0.398367 0.677928 S\n0.072047 0.893556 0.453442 S\n0.412338 0.105190 0.368710 S\n0.087662 0.605190 0.868710 S\n0.199211 0.509799 0.979449 S\n0.199211 0.990201 0.979449 S\n0.927953 0.393556 0.546558 S\n0.699211 0.990201 0.520551 S\n0.572047 0.606444 0.046558 S\n0.087662 0.894810 0.868710 S\n0.794890 0.969294 0.728061 S\n0.300789 0.490201 0.479449 S\n0.427953 0.393556 0.953442 S\n0.427953 0.106444 0.953442 S\n0.705110 0.030706 0.228061 S\n0.587662 0.605190 0.631290 S\n0.018600 0.101633 0.677928 S\n0.518600 0.398367 0.822072 S\n0.205110 0.469294 0.271939 S\n0.981400 0.601633 0.322072 S\n0.912338 0.394810 0.131290 S\n0.800789 0.009799 0.020551 S\n0.481400 0.898367 0.177928 S\n0.072047 0.606444 0.453442 S\n0.705110 0.469294 0.228061 S\n0.981400 0.898367 0.322072 S\n0.927953 0.106444 0.546558 S\n0.294890 0.530706 0.771939 S\n0.587662 0.894810 0.631290 S\n0.794890 0.530706 0.728061 S\n0.205110 0.030706 0.271939 S\n0.800789 0.490201 0.020551 S\n0.294890 0.969294 0.771939 S\n0.300789 0.009799 0.479449 S\n0.481400 0.601633 0.177928 S\n0.699211 0.509799 0.520551 S\n0.589439 0.965649 0.205362 N\n0.313740 0.467177 0.936101 N\n0.605838 0.573983 0.561169 N\n0.186770 0.932272 0.818297 N\n0.514585 0.127042 0.893684 N\n0.313740 0.032823 0.936101 N\n0.813740 0.032823 0.563899 N\n0.186770 0.567728 0.818297 N\n0.014585 0.127042 0.606316 N\n0.313230 0.432272 0.318297 N\n0.605838 0.926017 0.561169 N\n0.410561 0.034351 0.794638 N\n0.813740 0.467177 0.563899 N\n0.089439 0.534351 0.294638 N\n0.894162 0.426017 0.061169 N\n0.514585 0.372958 0.893684 N\n0.910561 0.034351 0.705362 N\n0.105838 0.573983 0.938831 N\n0.894162 0.073983 0.061169 N\n0.394162 0.073983 0.438831 N\n0.485415 0.872958 0.106316 N\n0.686260 0.532823 0.063899 N\n0.910561 0.465649 0.705362 N\n0.985415 0.627042 0.393684 N\n0.813230 0.067728 0.181703 N\n0.186260 0.532823 0.436101 N\n0.985415 0.872958 0.393684 N\n0.014585 0.372958 0.606316 N\n0.589439 0.534351 0.205362 N\n0.186260 0.967177 0.436101 N\n0.686770 0.932272 0.681703 N\n0.313230 0.067728 0.318297 N\n0.686770 0.567728 0.681703 N\n0.686260 0.967177 0.063899 N\n0.813230 0.432272 0.181703 N\n0.410561 0.465649 0.794638 N\n0.394162 0.426017 0.438831 N\n0.485415 0.627042 0.106316 N\n0.089439 0.965649 0.294638 N\n0.105838 0.926017 0.938831 N\n0.412009 0.126216 0.630595 Cl\n0.805977 0.750000 0.187956 Cl\n0.087991 0.626216 0.130595 Cl\n0.375243 0.750000 0.472275 Cl\n0.875243 0.750000 0.027725 Cl\n0.882112 0.750000 0.568220 Cl\n0.673489 0.874491 0.888222 Cl\n0.826511 0.374491 0.388222 Cl\n0.912009 0.126216 0.869405 Cl\n0.173489 0.625509 0.611778 Cl\n0.587991 0.873784 0.369405 Cl\n0.912009 0.373784 0.869405 Cl\n0.987781 0.750000 0.724955 Cl\n0.382112 0.750000 0.931780 Cl\n0.694023 0.250000 0.687956 Cl\n0.012219 0.250000 0.275045 Cl\n0.412009 0.373784 0.630595 Cl\n0.826511 0.125509 0.388222 Cl\n0.087991 0.873784 0.130595 Cl\n0.624757 0.250000 0.527725 Cl\n0.194023 0.250000 0.812044 Cl\n0.673489 0.625509 0.888222 Cl\n0.117888 0.250000 0.431780 Cl\n0.326511 0.374491 0.111778 Cl\n0.512219 0.250000 0.224955 Cl\n0.124757 0.250000 0.972275 Cl\n0.173489 0.874491 0.611778 Cl\n0.305977 0.750000 0.312044 Cl\n0.326511 0.125509 0.111778 Cl\n0.587991 0.626216 0.369405 Cl\n0.617888 0.250000 0.068220 Cl\n0.487781 0.750000 0.775045 Cl\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Al",
"S",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-S",
"density": 1.7381631453758561,
"density_atomic": 0.039336376054707245,
"volume": 3050.6114704900483,
"volume_molar": 15.309343066134716,
"formula_full": "Al8 S40 N40 Cl32",
"formula_reduced": "AlS5N5Cl4",
"formula_anonymous": "AB4C5D5",
"energy": -638.00862195,
"energy_per_atom": -5.31673851625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.92062195,
"band_gap": 2.1913,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.133000Z",
"spacegroup": 62
},
{
"id": "mp-1016058",
"created_at": "2022-09-04T14:39:09.943649Z",
"structure_string": "Cr4 N8\n1.0\n-2.797054 4.588379 5.468736\n2.797054 -4.588379 5.468736\n2.797054 4.588379 -5.468736\nCr N\n4 8\ndirect\n0.755533 0.900271 0.853631 Cr\n0.244467 0.098098 0.144738 Cr\n0.453360 0.598098 0.853631 Cr\n0.546640 0.400271 0.144738 Cr\n0.659341 0.691814 0.500646 N\n0.340659 0.841305 0.032473 N\n0.308832 0.341305 0.500646 N\n0.691168 0.191814 0.032473 N\n0.658848 0.738676 0.897524 N\n0.341152 0.238676 0.079828 N\n0.000000 0.974416 0.974416 N\n0.500000 0.474416 0.974416 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.8929692574656924,
"density_atomic": 0.0427439016369953,
"volume": 280.74180269996396,
"volume_molar": 14.088888775627757,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -106.51003387,
"energy_per_atom": -8.875836155833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.62203387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.288000Z",
"spacegroup": 46
},
{
"id": "mp-867",
"created_at": "2022-09-04T14:39:09.945640Z",
"structure_string": "Er1 Cd1\n1.0\n3.719933 0.000000 0.000000\n0.000000 3.719933 0.000000\n0.000000 0.000000 3.719933\nEr Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Er",
"Cd"
],
"chemical_system": "Cd-Er",
"density": 9.021725863029195,
"density_atomic": 0.0388530075189113,
"volume": 51.47606653169695,
"volume_molar": 15.499805921250202,
"formula_full": "Er1 Cd1",
"formula_reduced": "ErCd",
"formula_anonymous": "AB",
"energy": -6.12493333,
"energy_per_atom": -3.062466665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.12493333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.827000Z",
"spacegroup": 221
},
{
"id": "mp-973983",
"created_at": "2022-09-04T14:39:09.953924Z",
"structure_string": "Ni2 Pd6\n1.0\n2.694990 -4.667860 0.000000\n2.694990 4.667860 0.000000\n0.000000 0.000000 4.420514\nNi Pd\n2 6\ndirect\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n0.830705 0.169295 0.750000 Pd\n0.338590 0.169295 0.750000 Pd\n0.830705 0.661410 0.750000 Pd\n0.169295 0.830705 0.250000 Pd\n0.661410 0.830705 0.250000 Pd\n0.169295 0.338590 0.250000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ni",
"Pd"
],
"chemical_system": "Ni-Pd",
"density": 11.28598850379075,
"density_atomic": 0.07193036115992842,
"volume": 111.21868250060601,
"volume_molar": 8.372182014504977,
"formula_full": "Ni2 Pd6",
"formula_reduced": "NiPd3",
"formula_anonymous": "AB3",
"energy": -42.0979598,
"energy_per_atom": -5.262244975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.0979598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2024207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.405000Z",
"spacegroup": 194
},
{
"id": "mp-776202",
"created_at": "2022-09-04T14:39:07.325210Z",
"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Cr-Fe-O-P-Sb",
"density": 3.527502698279455,
"density_atomic": 0.07940401145998474,
"volume": 453.3775981600378,
"volume_molar": 7.584176982084624,
"formula_full": "Cr2 Fe3 Sb1 P6 O24",
"formula_reduced": "Cr2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.18524031000004,
"energy_per_atom": -7.894034453055557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.93124031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9437991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.452000Z",
"spacegroup": 146
}
]
}