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=chemical_system&page=10204",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10202",
"results": [
{
"id": "mp-1047865",
"created_at": "2022-09-04T14:46:09.864758Z",
"structure_string": "Mg2 Ni6 P6 O26\n1.0\n6.217038 0.000000 0.000000\n0.000000 7.458564 0.000000\n0.000000 1.820834 10.037495\nMg Ni P O\n2 6 6 26\ndirect\n0.750000 0.364205 0.169893 Mg\n0.250000 0.635795 0.830107 Mg\n0.250000 0.639728 0.200747 Ni\n0.750000 0.360272 0.799253 Ni\n0.250000 0.237444 0.435597 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.762556 0.564403 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.790776 0.488428 P\n0.750000 0.209224 0.511572 P\n0.250000 0.263653 0.763028 P\n0.750000 0.736347 0.236972 P\n0.750000 0.682202 0.886406 P\n0.250000 0.317798 0.113594 P\n0.750000 0.625794 0.746081 O\n0.562021 0.246025 0.409191 O\n0.250000 0.203551 0.629622 O\n0.537284 0.786633 0.896940 O\n0.750000 0.351173 0.603549 O\n0.750000 0.123819 0.904251 O\n0.250000 0.648827 0.396451 O\n0.037284 0.213367 0.103060 O\n0.250000 0.981048 0.403012 O\n0.750000 0.018952 0.596988 O\n0.063055 0.392544 0.789110 O\n0.250000 0.876181 0.095749 O\n0.563055 0.607456 0.210890 O\n0.750000 0.491819 0.975719 O\n0.750000 0.796449 0.370378 O\n0.462716 0.213367 0.103060 O\n0.937979 0.246025 0.409191 O\n0.437979 0.753975 0.590809 O\n0.436945 0.392544 0.789110 O\n0.250000 0.374206 0.253919 O\n0.750000 0.910180 0.126908 O\n0.250000 0.089820 0.873092 O\n0.936945 0.607456 0.210890 O\n0.962716 0.786633 0.896940 O\n0.062021 0.753975 0.590809 O\n0.250000 0.508181 0.024281 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P",
"density": 3.5769393376744434,
"density_atomic": 0.08594011031938242,
"volume": 465.4404078764446,
"volume_molar": 7.007369129059406,
"formula_full": "Mg2 Ni6 P6 O26",
"formula_reduced": "MgNi3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -281.30283735,
"energy_per_atom": -7.03257093375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.19483735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3243271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.572000Z",
"spacegroup": 11
},
{
"id": "mp-1374437",
"created_at": "2022-09-04T14:46:22.692311Z",
"structure_string": "Mg4 Ni4 P8 O28\n1.0\n6.495099 -0.089022 0.755374\n1.285317 5.450367 9.570187\n-0.363082 -5.738811 4.284292\nMg Ni P O\n4 4 8 28\ndirect\n0.845355 0.212551 0.912884 Mg\n0.845319 0.712494 0.412807 Mg\n0.154535 0.787413 0.087047 Mg\n0.154767 0.287446 0.587130 Mg\n0.683761 0.949072 0.862159 Ni\n0.316128 0.050858 0.138577 Ni\n0.684105 0.448789 0.361242 Ni\n0.316453 0.551131 0.638738 Ni\n0.171945 0.493343 0.261165 P\n0.171887 0.993383 0.761162 P\n0.828162 0.506638 0.738782 P\n0.828003 0.006723 0.238847 P\n0.629459 0.669966 0.027933 P\n0.629521 0.169916 0.527980 P\n0.370508 0.329979 0.972057 P\n0.370494 0.830035 0.472039 P\n0.759481 0.545419 0.940993 O\n0.759478 0.045452 0.441095 O\n0.240554 0.454552 0.058956 O\n0.240553 0.954539 0.558968 O\n0.018960 0.414474 0.353466 O\n0.019071 0.914495 0.853780 O\n0.980992 0.585495 0.646250 O\n0.980979 0.085487 0.146312 O\n0.595884 0.311781 0.034854 O\n0.595848 0.811752 0.534639 O\n0.404130 0.688221 0.965105 O\n0.404212 0.188197 0.465190 O\n0.339923 0.372397 0.758665 O\n0.339622 0.872428 0.258693 O\n0.660101 0.627590 0.241300 O\n0.660353 0.127540 0.741327 O\n0.925295 0.368216 0.770729 O\n0.924912 0.868259 0.270493 O\n0.074741 0.631763 0.229256 O\n0.074746 0.131777 0.729260 O\n0.634347 0.531693 0.611925 O\n0.633934 0.032195 0.112107 O\n0.365728 0.468292 0.388053 O\n0.365730 0.968286 0.888071 O\n0.256227 0.226728 0.036331 O\n0.256161 0.726778 0.536327 O\n0.743783 0.773242 0.963651 O\n0.743851 0.273215 0.463657 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P",
"density": 3.3787634762141776,
"density_atomic": 0.08710974548101943,
"volume": 505.10995936255233,
"volume_molar": 6.913280169452659,
"formula_full": "Mg4 Ni4 P8 O28",
"formula_reduced": "MgNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -324.89571405,
"energy_per_atom": -7.383993501136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.49571405,
"band_gap": 4.081,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.589000Z",
"spacegroup": 2
},
{
"id": "mp-1520134",
"created_at": "2022-09-04T14:41:06.844703Z",
"structure_string": "Pr1 Mg1 Ni4 O12\n1.0\n0.000000 -3.547591 -3.731496\n0.000000 -3.547591 3.731496\n-7.717801 0.000000 0.000000\nPr Mg Ni O\n1 1 4 12\ndirect\n0.033706 0.966294 0.500000 Pr\n0.482657 0.517343 0.000000 Mg\n0.502343 0.003430 0.237572 Ni\n0.502343 0.003430 0.762428 Ni\n0.996570 0.497657 0.762428 Ni\n0.996570 0.497657 0.237572 Ni\n0.184052 0.184985 0.237433 O\n0.815015 0.815948 0.237433 O\n0.815015 0.815948 0.762567 O\n0.184052 0.184985 0.762567 O\n0.306817 0.693183 0.305809 O\n0.679608 0.320392 0.175066 O\n0.679608 0.320392 0.824934 O\n0.306817 0.693183 0.694191 O\n0.449411 0.902161 0.000000 O\n0.548559 0.061683 0.500000 O\n0.097839 0.550589 0.000000 O\n0.938317 0.451441 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Pr",
"density": 4.810778241630064,
"density_atomic": 0.08809117610370851,
"volume": 204.3337459680281,
"volume_molar": 6.836258779097487,
"formula_full": "Pr1 Mg1 Ni4 O12",
"formula_reduced": "PrMg(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -107.83719251,
"energy_per_atom": -5.990955139444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.42919251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.590000Z",
"spacegroup": 38
},
{
"id": "mp-1044749",
"created_at": "2022-09-04T14:42:24.323202Z",
"structure_string": "Pr2 Mg2 Ni4 O12\n1.0\n5.241257 0.000000 0.000000\n0.000000 5.416260 0.000000\n0.000000 0.000000 7.491200\nPr Mg Ni O\n2 2 4 12\ndirect\n0.010199 0.703484 0.000000 Pr\n0.510199 0.296516 0.500000 Pr\n0.473025 0.187453 0.000000 Mg\n0.973025 0.812547 0.500000 Mg\n0.998750 0.249531 0.751336 Ni\n0.998750 0.249531 0.248664 Ni\n0.498750 0.750469 0.251336 Ni\n0.498750 0.750469 0.748664 Ni\n0.075169 0.198409 0.500000 O\n0.228305 0.982140 0.805799 O\n0.228305 0.982140 0.194201 O\n0.308781 0.446345 0.192794 O\n0.308781 0.446345 0.807206 O\n0.370267 0.731906 0.500000 O\n0.575169 0.801591 0.000000 O\n0.728305 0.017860 0.694201 O\n0.728305 0.017860 0.305799 O\n0.808781 0.553655 0.692794 O\n0.808781 0.553655 0.307206 O\n0.870267 0.268094 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Pr",
"density": 5.912465109531115,
"density_atomic": 0.09404671799886279,
"volume": 212.6602652975284,
"volume_molar": 6.4033502584032975,
"formula_full": "Pr2 Mg2 Ni4 O12",
"formula_reduced": "PrMg(NiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -134.37762797,
"energy_per_atom": -6.7188813985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.96962797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9993721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.613000Z",
"spacegroup": 31
},
{
"id": "mp-1043176",
"created_at": "2022-09-04T14:40:16.011670Z",
"structure_string": "Mg4 Ni4 Sb4 P8 O36\n1.0\n6.490832 0.000000 0.000000\n0.000000 7.314082 0.000000\n0.000000 0.000000 14.566983\nMg Ni Sb P O\n4 4 4 8 36\ndirect\n0.250000 0.444780 0.303602 Mg\n0.250000 0.055220 0.803602 Mg\n0.750000 0.555220 0.696398 Mg\n0.750000 0.944780 0.196398 Mg\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.250000 0.866359 0.381426 Sb\n0.750000 0.133641 0.618574 Sb\n0.750000 0.366359 0.118574 Sb\n0.250000 0.633641 0.881426 Sb\n0.750000 0.864322 0.418793 P\n0.250000 0.135678 0.581207 P\n0.250000 0.364322 0.081207 P\n0.750000 0.635678 0.918793 P\n0.250000 0.881041 0.187693 P\n0.750000 0.118959 0.812307 P\n0.750000 0.381041 0.312307 P\n0.250000 0.618959 0.687693 P\n0.546411 0.119207 0.868813 O\n0.046411 0.880793 0.131187 O\n0.453589 0.619207 0.631187 O\n0.953589 0.380793 0.368813 O\n0.453589 0.880793 0.131187 O\n0.953589 0.119207 0.868813 O\n0.546411 0.380793 0.368813 O\n0.046411 0.619207 0.631187 O\n0.750000 0.814510 0.974900 O\n0.250000 0.185490 0.025100 O\n0.250000 0.314510 0.525100 O\n0.750000 0.685490 0.474900 O\n0.250000 0.612812 0.430860 O\n0.750000 0.387188 0.569140 O\n0.750000 0.112812 0.069140 O\n0.250000 0.887188 0.930860 O\n0.250000 0.708348 0.253755 O\n0.750000 0.291652 0.746245 O\n0.750000 0.208348 0.246245 O\n0.250000 0.791652 0.753755 O\n0.931995 0.629975 0.848329 O\n0.431995 0.370025 0.151671 O\n0.068005 0.129975 0.651671 O\n0.568005 0.870025 0.348329 O\n0.068005 0.370025 0.151671 O\n0.568005 0.629975 0.848329 O\n0.931995 0.870025 0.348329 O\n0.431995 0.129975 0.651671 O\n0.250000 0.457132 0.757550 O\n0.750000 0.542868 0.242450 O\n0.750000 0.957132 0.742450 O\n0.250000 0.042868 0.257550 O\n0.250000 0.537547 0.023086 O\n0.750000 0.462453 0.976914 O\n0.750000 0.037547 0.476914 O\n0.250000 0.962453 0.523086 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Sb",
"density": 3.9446142452469877,
"density_atomic": 0.08097635427361387,
"volume": 691.5599066213776,
"volume_molar": 7.436912681511414,
"formula_full": "Mg4 Ni4 Sb4 P8 O36",
"formula_reduced": "MgNiSbP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -397.62347688,
"energy_per_atom": -7.10041923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.72747688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7036087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.016000Z",
"spacegroup": 62
},
{
"id": "mp-1043215",
"created_at": "2022-09-04T14:43:22.918863Z",
"structure_string": "Mg4 Ni4 Sn4 P8 O36\n1.0\n6.418117 0.000000 0.000000\n0.000000 7.710227 0.000000\n0.000000 0.000000 14.351213\nMg Ni Sn P O\n4 4 4 8 36\ndirect\n0.750000 0.466989 0.308556 Mg\n0.750000 0.033011 0.808556 Mg\n0.250000 0.533011 0.691444 Mg\n0.250000 0.966989 0.191444 Mg\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.750000 0.855503 0.383047 Sn\n0.250000 0.144497 0.616953 Sn\n0.250000 0.355503 0.116953 Sn\n0.750000 0.644497 0.883047 Sn\n0.250000 0.853296 0.428686 P\n0.750000 0.146704 0.571314 P\n0.750000 0.353296 0.071314 P\n0.250000 0.646704 0.928686 P\n0.750000 0.876930 0.190166 P\n0.250000 0.123070 0.809834 P\n0.250000 0.376930 0.309834 P\n0.750000 0.623070 0.690166 P\n0.044742 0.109373 0.866594 O\n0.544742 0.890627 0.133406 O\n0.955258 0.609373 0.633406 O\n0.455258 0.390627 0.366594 O\n0.955258 0.890627 0.133406 O\n0.455258 0.109373 0.866594 O\n0.044742 0.390627 0.366594 O\n0.544742 0.609373 0.633406 O\n0.250000 0.824090 0.976434 O\n0.750000 0.175910 0.023566 O\n0.750000 0.324090 0.523566 O\n0.250000 0.675910 0.476434 O\n0.750000 0.615149 0.433456 O\n0.250000 0.384851 0.566544 O\n0.250000 0.115149 0.066544 O\n0.750000 0.884851 0.933456 O\n0.750000 0.703815 0.248058 O\n0.250000 0.296185 0.751942 O\n0.250000 0.203815 0.251942 O\n0.750000 0.796185 0.748058 O\n0.434999 0.624941 0.860168 O\n0.934999 0.375059 0.139832 O\n0.565001 0.124941 0.639832 O\n0.065001 0.875059 0.360168 O\n0.565001 0.375059 0.139832 O\n0.065001 0.624941 0.860168 O\n0.434999 0.875059 0.360168 O\n0.934999 0.124941 0.639832 O\n0.750000 0.478921 0.767947 O\n0.250000 0.521079 0.232053 O\n0.250000 0.978921 0.732053 O\n0.750000 0.021079 0.267947 O\n0.750000 0.502723 0.000488 O\n0.250000 0.497277 0.999512 O\n0.250000 0.002723 0.499512 O\n0.750000 0.997277 0.500488 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Sn",
"density": 3.812709259016146,
"density_atomic": 0.07885416229652474,
"volume": 710.1717698733074,
"volume_molar": 7.6370613606346165,
"formula_full": "Mg4 Ni4 Sn4 P8 O36",
"formula_reduced": "MgNiSnP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -403.83794412,
"energy_per_atom": -7.211391859285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.94194412,
"band_gap": 2.8594,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.430000Z",
"spacegroup": 62
},
{
"id": "mp-1375312",
"created_at": "2022-09-04T14:42:23.659718Z",
"structure_string": "Sr2 Mg2 Ni2 P4 O16\n1.0\n5.507014 0.000000 0.000000\n-0.961013 6.846736 0.000000\n-1.803347 -3.635258 8.365548\nSr Mg Ni P O\n2 2 2 4 16\ndirect\n0.199036 0.750429 0.051697 Sr\n0.800964 0.249571 0.948303 Sr\n0.329351 0.732851 0.655478 Mg\n0.670649 0.267149 0.344522 Mg\n0.080403 0.292803 0.560519 Ni\n0.919597 0.707197 0.439481 Ni\n0.158600 0.186732 0.238786 P\n0.841400 0.813268 0.761214 P\n0.540456 0.722564 0.303753 P\n0.459544 0.277436 0.696247 P\n0.938026 0.664892 0.882323 O\n0.453747 0.265497 0.207172 O\n0.897919 0.036683 0.764103 O\n0.259954 0.421555 0.695757 O\n0.546253 0.734503 0.792828 O\n0.424587 0.171521 0.573896 O\n0.575413 0.828479 0.426104 O\n0.393072 0.128557 0.866330 O\n0.102081 0.963317 0.235897 O\n0.606928 0.871443 0.133670 O\n0.061974 0.335108 0.117677 O\n0.980072 0.189489 0.402884 O\n0.019928 0.810511 0.597116 O\n0.251864 0.585023 0.369522 O\n0.740046 0.578445 0.304243 O\n0.748136 0.414977 0.630478 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Sr",
"density": 3.796328922162727,
"density_atomic": 0.0824288402566405,
"volume": 315.42358134664437,
"volume_molar": 7.305866176510781,
"formula_full": "Sr2 Mg2 Ni2 P4 O16",
"formula_reduced": "SrMgNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -97.35685216,
"energy_per_atom": -3.744494313846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.28285216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2993757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.485000Z",
"spacegroup": 2
},
{
"id": "mp-1046412",
"created_at": "2022-09-04T14:42:14.705555Z",
"structure_string": "Sr2 Mg2 Ni2 P4 O16\n1.0\n5.402905 -0.006582 -1.065730\n-1.453255 6.303419 -2.440553\n-0.004238 -0.074827 9.297524\nSr Mg Ni P O\n2 2 2 4 16\ndirect\n0.250733 0.802125 0.051697 Sr\n0.749267 0.197875 0.948303 Sr\n0.984829 0.388329 0.655478 Mg\n0.015171 0.611671 0.344522 Mg\n0.640921 0.853322 0.560519 Ni\n0.359079 0.146678 0.439481 Ni\n0.397386 0.425518 0.238786 P\n0.602614 0.574482 0.761214 P\n0.844209 0.026317 0.303753 P\n0.155791 0.973683 0.696247 P\n0.820349 0.547215 0.882323 O\n0.660920 0.472669 0.207172 O\n0.662022 0.800785 0.764103 O\n0.955711 0.117311 0.695757 O\n0.339080 0.527331 0.792828 O\n0.998483 0.745417 0.573896 O\n0.001517 0.254583 0.426104 O\n0.259402 0.994887 0.866330 O\n0.337978 0.199215 0.235897 O\n0.740598 0.005113 0.133670 O\n0.179651 0.452785 0.117677 O\n0.382956 0.592373 0.402884 O\n0.617044 0.407627 0.597116 O\n0.621386 0.954545 0.369522 O\n0.044289 0.882689 0.304243 O\n0.378614 0.045455 0.630478 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Sr",
"density": 3.7963282482193956,
"density_atomic": 0.08242882562345978,
"volume": 315.42363734222886,
"volume_molar": 7.3058674734849784,
"formula_full": "Sr2 Mg2 Ni2 P4 O16",
"formula_reduced": "SrMgNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -192.7132985,
"energy_per_atom": -7.412049942307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.6392985,
"band_gap": 3.9873,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.99958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.270000Z",
"spacegroup": 2
},
{
"id": "mp-1044226",
"created_at": "2022-09-04T14:40:26.075310Z",
"structure_string": "Mg2 Ti2 Ni2 P6 O24\n1.0\n7.337507 -4.310424 0.000000\n7.337507 4.310424 0.000000\n4.805346 0.000000 7.023348\nMg Ti Ni P O\n2 2 2 6 24\ndirect\n0.996342 0.996342 0.996342 Mg\n0.496342 0.496342 0.496342 Mg\n0.143913 0.143913 0.143913 Ti\n0.643913 0.643913 0.643913 Ti\n0.356710 0.356710 0.356710 Ni\n0.856710 0.856710 0.856710 Ni\n0.749268 0.456857 0.045854 P\n0.045854 0.749268 0.456857 P\n0.456857 0.045854 0.749268 P\n0.545854 0.956857 0.249268 P\n0.956857 0.249268 0.545854 P\n0.249268 0.545854 0.956857 P\n0.309309 0.512751 0.113867 O\n0.512751 0.113867 0.309309 O\n0.911058 0.259020 0.054292 O\n0.113867 0.309309 0.512751 O\n0.809309 0.613867 0.012751 O\n0.588537 0.441630 0.240560 O\n0.054292 0.911058 0.259020 O\n0.240560 0.588537 0.441630 O\n0.380173 0.005356 0.184502 O\n0.441630 0.240560 0.588537 O\n0.740560 0.941630 0.088537 O\n0.005356 0.184502 0.380173 O\n0.012751 0.809309 0.613867 O\n0.259020 0.054292 0.911058 O\n0.554292 0.759020 0.411058 O\n0.613867 0.012751 0.809309 O\n0.759020 0.411058 0.554292 O\n0.941630 0.088537 0.740560 O\n0.411058 0.554292 0.759020 O\n0.184502 0.380173 0.005356 O\n0.880173 0.684502 0.505356 O\n0.088537 0.740560 0.941630 O\n0.505356 0.880173 0.684502 O\n0.684502 0.505356 0.880173 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Ti",
"density": 3.1081319446195037,
"density_atomic": 0.08103260423895768,
"volume": 444.2656179954345,
"volume_molar": 7.431750239991377,
"formula_full": "Mg2 Ti2 Ni2 P6 O24",
"formula_reduced": "MgTiNi(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -277.84411336,
"energy_per_atom": -7.717892037777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.27411336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.875000Z",
"spacegroup": 161
},
{
"id": "mp-1043031",
"created_at": "2022-09-04T14:48:17.835860Z",
"structure_string": "Mg4 Ti4 Ni4 P8 O36\n1.0\n6.308166 0.000000 0.000000\n0.000000 7.333078 0.000000\n0.000000 0.000000 14.225793\nMg Ti Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.888829 0.777946 Mg\n0.750000 0.611171 0.277946 Mg\n0.250000 0.111171 0.222054 Mg\n0.250000 0.388829 0.722054 Mg\n0.750000 0.347287 0.883747 Ti\n0.250000 0.652713 0.116253 Ti\n0.250000 0.847287 0.616253 Ti\n0.750000 0.152713 0.383747 Ti\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.355390 0.930250 P\n0.750000 0.644610 0.069750 P\n0.750000 0.855390 0.569750 P\n0.250000 0.144610 0.430250 P\n0.750000 0.390732 0.695723 P\n0.250000 0.609268 0.304277 P\n0.250000 0.890732 0.804277 P\n0.750000 0.109268 0.195723 P\n0.038519 0.609448 0.360689 O\n0.538519 0.390552 0.639311 O\n0.961481 0.109448 0.139311 O\n0.461481 0.890552 0.860689 O\n0.961481 0.390552 0.639311 O\n0.461481 0.609448 0.360689 O\n0.038519 0.890552 0.860689 O\n0.538519 0.109448 0.139311 O\n0.250000 0.332506 0.476485 O\n0.750000 0.667494 0.523515 O\n0.750000 0.832506 0.023515 O\n0.250000 0.167494 0.976485 O\n0.750000 0.142850 0.946169 O\n0.250000 0.857150 0.053831 O\n0.250000 0.642850 0.553831 O\n0.750000 0.357150 0.446169 O\n0.750000 0.212644 0.759330 O\n0.250000 0.787356 0.240670 O\n0.250000 0.712644 0.740670 O\n0.750000 0.287356 0.259330 O\n0.438466 0.122062 0.360954 O\n0.938466 0.877938 0.639046 O\n0.561534 0.622062 0.139046 O\n0.061534 0.377938 0.860954 O\n0.561534 0.877938 0.639046 O\n0.061534 0.122062 0.360954 O\n0.438466 0.377938 0.860954 O\n0.938466 0.622062 0.139046 O\n0.750000 0.949951 0.268696 O\n0.250000 0.050049 0.731304 O\n0.250000 0.449952 0.231304 O\n0.750000 0.550049 0.768696 O\n0.750000 0.999860 0.492804 O\n0.250000 0.000140 0.507196 O\n0.250000 0.499860 0.007196 O\n0.750000 0.500140 0.992804 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Ti",
"density": 3.3995776919056464,
"density_atomic": 0.08509854295654427,
"volume": 658.060620715874,
"volume_molar": 7.076667297435653,
"formula_full": "Mg4 Ti4 Ni4 P8 O36",
"formula_reduced": "MgTiNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -437.82959789,
"energy_per_atom": -7.818385676607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.93359789,
"band_gap": 2.9911,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.453000Z",
"spacegroup": 62
},
{
"id": "mp-1332813",
"created_at": "2022-09-04T14:47:29.267624Z",
"structure_string": "Mg4 V4 Ni4 P8 O36\n1.0\n6.292335 0.000000 0.000000\n0.000000 7.306553 0.000000\n0.000000 0.000000 14.169464\nMg V Ni P O\n4 4 4 8 36\ndirect\n0.250000 0.889448 0.775783 Mg\n0.250000 0.610552 0.275783 Mg\n0.750000 0.110552 0.224217 Mg\n0.750000 0.389448 0.724217 Mg\n0.250000 0.346555 0.881964 V\n0.750000 0.653445 0.118036 V\n0.750000 0.846555 0.618036 V\n0.250000 0.153445 0.381964 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.354618 0.931984 P\n0.250000 0.645382 0.068016 P\n0.250000 0.854618 0.568016 P\n0.750000 0.145382 0.431984 P\n0.250000 0.383354 0.695233 P\n0.750000 0.616646 0.304767 P\n0.750000 0.883354 0.804767 P\n0.250000 0.116646 0.195233 P\n0.539209 0.609010 0.361131 O\n0.039209 0.390990 0.638869 O\n0.460791 0.109010 0.138869 O\n0.960791 0.890990 0.861131 O\n0.460791 0.390990 0.638869 O\n0.960791 0.609010 0.361131 O\n0.539209 0.890990 0.861131 O\n0.039209 0.109010 0.138869 O\n0.750000 0.332852 0.478735 O\n0.250000 0.667148 0.521265 O\n0.250000 0.832852 0.021265 O\n0.750000 0.167148 0.978735 O\n0.250000 0.144693 0.943665 O\n0.750000 0.855307 0.056335 O\n0.750000 0.644693 0.556335 O\n0.250000 0.355307 0.443665 O\n0.250000 0.204419 0.757161 O\n0.750000 0.795581 0.242839 O\n0.750000 0.704419 0.742839 O\n0.250000 0.295581 0.257161 O\n0.937339 0.126104 0.361163 O\n0.437339 0.873896 0.638837 O\n0.062661 0.626104 0.138837 O\n0.562661 0.373896 0.861163 O\n0.062661 0.873896 0.638837 O\n0.562661 0.126104 0.361163 O\n0.937339 0.373896 0.861163 O\n0.437339 0.626104 0.138837 O\n0.250000 0.958297 0.271155 O\n0.750000 0.041703 0.728845 O\n0.750000 0.458297 0.228845 O\n0.250000 0.541703 0.771155 O\n0.250000 0.997124 0.490938 O\n0.750000 0.002876 0.509062 O\n0.750000 0.497124 0.009062 O\n0.250000 0.502876 0.990938 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"V",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-V",
"density": 3.4654488051241055,
"density_atomic": 0.08596273603319625,
"volume": 651.4450631070475,
"volume_molar": 7.005524763281648,
"formula_full": "Mg4 V4 Ni4 P8 O36",
"formula_reduced": "MgVNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -430.7218347,
"energy_per_atom": -7.691461333928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.0258347,
"band_gap": 1.9890000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9985949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.950000Z",
"spacegroup": 62
},
{
"id": "mp-1374281",
"created_at": "2022-09-04T14:46:42.178569Z",
"structure_string": "Mg4 Ni2 Sb2 O12\n1.0\n7.498761 0.000000 0.000000\n0.000000 5.227552 0.000000\n0.000000 0.330213 5.310699\nMg Ni Sb O\n4 2 2 12\ndirect\n0.750000 0.475208 0.572311 Mg\n0.250000 0.524792 0.427689 Mg\n0.750000 0.983597 0.033930 Mg\n0.250000 0.016403 0.966070 Mg\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.433918 0.671623 0.683053 O\n0.070583 0.831561 0.195665 O\n0.933918 0.328377 0.316947 O\n0.570583 0.168439 0.804334 O\n0.429417 0.831561 0.195665 O\n0.929417 0.168439 0.804334 O\n0.250000 0.136636 0.578174 O\n0.066082 0.671623 0.683053 O\n0.750000 0.618912 0.925086 O\n0.566082 0.328377 0.316947 O\n0.750000 0.863364 0.421826 O\n0.250000 0.381088 0.074914 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"Sb",
"O"
],
"chemical_system": "Mg-Ni-O-Sb",
"density": 5.185645164481154,
"density_atomic": 0.09607058492840649,
"volume": 208.1802667788934,
"volume_molar": 6.26845434998424,
"formula_full": "Mg4 Ni2 Sb2 O12",
"formula_reduced": "Mg2NiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -126.91592901,
"energy_per_atom": -6.3457964505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.58992901,
"band_gap": 0.4833999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0066541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.597000Z",
"spacegroup": 11
}
]
}