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=-formation_energy&page=34",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=32",
"results": [
{
"id": "mp-1215470",
"created_at": "2022-09-04T14:45:30.796314Z",
"structure_string": "Yb1 Eu1\n1.0\n2.161735 -3.071515 0.000000\n2.161735 3.071515 0.000000\n0.000000 0.000000 6.111062\nYb Eu\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Eu\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Yb",
"Eu"
],
"chemical_system": "Eu-Yb",
"density": 6.650220162249936,
"density_atomic": 0.024644965548669604,
"volume": 81.15247700591591,
"volume_molar": 24.435581977614454,
"formula_full": "Yb1 Eu1",
"formula_reduced": "YbEu",
"formula_anonymous": "AB",
"energy": -11.78163733,
"energy_per_atom": -5.890818665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.78163733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.209994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.658000Z",
"spacegroup": 65
},
{
"id": "mp-685968",
"created_at": "2022-09-04T14:45:30.445128Z",
"structure_string": "Ba6 Nb5 S17\n1.0\n8.938763 0.000000 0.000000\n1.241359 8.904140 0.000000\n0.959792 0.877514 8.980242\nBa Nb S\n6 5 17\ndirect\n0.247075 0.908179 0.591472 Ba\n0.094404 0.415105 0.740794 Ba\n0.578480 0.260494 0.896920 Ba\n0.415194 0.726603 0.084804 Ba\n0.912806 0.588271 0.261169 Ba\n0.760012 0.088120 0.425797 Ba\n0.002219 0.987822 0.001771 Nb\n0.134191 0.200127 0.165308 Nb\n0.664793 0.667365 0.659140 Nb\n0.480770 0.480631 0.481535 Nb\n0.825881 0.837297 0.834676 Nb\n0.088717 0.235056 0.416849 S\n0.106230 0.921772 0.247356 S\n0.244992 0.592514 0.418595 S\n0.083870 0.735962 0.923860 S\n0.416482 0.586623 0.749098 S\n0.259672 0.405506 0.075991 S\n0.423070 0.245175 0.588679 S\n0.259305 0.073430 0.937681 S\n0.575051 0.925043 0.754168 S\n0.738881 0.930561 0.089015 S\n0.574265 0.766707 0.416455 S\n0.754142 0.582756 0.917135 S\n0.597006 0.416233 0.251048 S\n0.899624 0.255718 0.075917 S\n0.758019 0.418996 0.579410 S\n0.923924 0.086178 0.749912 S\n0.920990 0.755021 0.582113 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"S"
],
"chemical_system": "Ba-Nb-S",
"density": 4.259866554720942,
"density_atomic": 0.03917424080947636,
"volume": 714.7553959291208,
"volume_molar": 15.37270572590963,
"formula_full": "Ba6 Nb5 S17",
"formula_reduced": "Ba6Nb5S17",
"formula_anonymous": "A5B6C17",
"energy": -181.15679428,
"energy_per_atom": -6.46988551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.60579428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8271578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.126000Z",
"spacegroup": 1
},
{
"id": "mp-559808",
"created_at": "2022-09-04T14:45:30.449788Z",
"structure_string": "Cs12 P4 O16\n1.0\n6.539134 0.000000 0.000000\n0.000000 9.047467 0.000000\n0.000000 0.000000 12.440697\nCs P O\n12 4 16\ndirect\n0.356850 0.250000 0.577165 Cs\n0.182995 0.507567 0.355434 Cs\n0.143150 0.250000 0.077165 Cs\n0.682995 0.007567 0.144566 Cs\n0.856850 0.750000 0.922835 Cs\n0.817005 0.007567 0.644566 Cs\n0.817005 0.492433 0.644566 Cs\n0.317005 0.992433 0.855434 Cs\n0.643150 0.750000 0.422835 Cs\n0.682995 0.492433 0.144566 Cs\n0.182995 0.992433 0.355434 Cs\n0.317005 0.507567 0.855434 Cs\n0.730545 0.250000 0.885709 P\n0.230545 0.750000 0.614291 P\n0.269455 0.750000 0.114291 P\n0.769455 0.250000 0.385709 P\n0.633401 0.107516 0.391888 O\n0.133401 0.892484 0.108112 O\n0.366599 0.607516 0.608112 O\n0.866599 0.392484 0.891888 O\n0.893449 0.250000 0.277296 O\n0.426288 0.750000 0.018186 O\n0.573712 0.250000 0.981814 O\n0.926288 0.250000 0.481814 O\n0.866599 0.107516 0.891888 O\n0.133401 0.607516 0.108112 O\n0.366599 0.892484 0.608112 O\n0.106551 0.750000 0.722704 O\n0.633401 0.392484 0.391888 O\n0.073712 0.750000 0.518186 O\n0.393449 0.750000 0.222704 O\n0.606551 0.250000 0.777296 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"P",
"O"
],
"chemical_system": "Cs-O-P",
"density": 4.455223072533158,
"density_atomic": 0.04347684498899372,
"volume": 736.0239688068646,
"volume_molar": 13.851374821527463,
"formula_full": "Cs12 P4 O16",
"formula_reduced": "Cs3PO4",
"formula_anonymous": "AB3C4",
"energy": -190.6363681,
"energy_per_atom": -5.957386503125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.6443681,
"band_gap": 3.5723,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.890000Z",
"spacegroup": 62
},
{
"id": "mp-1228762",
"created_at": "2022-09-04T14:45:30.457723Z",
"structure_string": "Ba2 Li3 Ho3 W8 O32\n1.0\n5.272566 0.000000 0.000000\n2.603177 6.433284 0.000000\n0.376060 0.318213 19.099205\nBa Li Ho W O\n2 3 3 8 32\ndirect\n0.965797 0.061387 0.261549 Ba\n0.032787 0.939284 0.741456 Ba\n0.692757 0.631312 0.256339 Li\n0.310743 0.365950 0.744513 Li\n0.852814 0.286477 0.461702 Li\n0.859357 0.293965 0.033718 Ho\n0.149750 0.707366 0.529065 Ho\n0.140939 0.706498 0.967786 Ho\n0.568278 0.880670 0.406980 W\n0.545459 0.875092 0.094426 W\n0.429263 0.120383 0.591853 W\n0.454764 0.123715 0.906079 W\n0.261795 0.475618 0.349145 W\n0.273350 0.480319 0.153761 W\n0.741528 0.522574 0.652005 W\n0.728459 0.519872 0.847135 W\n0.837604 0.670682 0.454377 O\n0.518884 0.655661 0.042358 O\n0.178816 0.351455 0.549589 O\n0.483139 0.343400 0.957151 O\n0.509367 0.411458 0.273945 O\n0.055974 0.402069 0.211750 O\n0.487939 0.591687 0.724934 O\n0.940911 0.597342 0.786769 O\n0.444198 0.824456 0.323976 O\n0.727379 0.826761 0.175252 O\n0.553523 0.168793 0.675850 O\n0.273457 0.173509 0.824904 O\n0.675258 0.097982 0.390245 O\n0.222375 0.095253 0.103270 O\n0.304617 0.907100 0.608427 O\n0.778726 0.904391 0.896049 O\n0.399981 0.529059 0.430468 O\n0.081331 0.519213 0.068960 O\n0.583784 0.489477 0.572309 O\n0.921554 0.480288 0.931188 O\n0.269532 0.955327 0.466183 O\n0.775866 0.960334 0.036116 O\n0.736544 0.024813 0.537312 O\n0.223686 0.038587 0.963556 O\n0.103409 0.287453 0.362258 O\n0.616200 0.289563 0.131752 O\n0.909257 0.707923 0.636352 O\n0.384294 0.709478 0.868093 O\n0.980172 0.705181 0.318547 O\n0.297216 0.729205 0.171875 O\n0.015213 0.288158 0.681510 O\n0.701958 0.273463 0.827163 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Ho",
"W",
"O"
],
"chemical_system": "Ba-Ho-Li-O-W",
"density": 7.107617294316106,
"density_atomic": 0.07409197959409902,
"volume": 647.8434003647934,
"volume_molar": 8.127925307153793,
"formula_full": "Ba2 Li3 Ho3 W8 O32",
"formula_reduced": "Ba2Li3Ho3(WO4)8",
"formula_anonymous": "A2B3C3D8E32",
"energy": -411.33197807,
"energy_per_atom": -8.569416209791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.84397807,
"band_gap": 3.2447,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.893000Z",
"spacegroup": 1
},
{
"id": "mp-753328",
"created_at": "2022-09-04T14:45:30.480341Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n5.239821 0.000000 0.000000\n-0.855211 5.180513 0.000000\n-2.380317 -2.357685 6.954980\nLi Mn Co O\n5 3 2 10\ndirect\n0.090254 0.784294 0.588344 Li\n0.720695 0.605556 0.217741 Li\n0.500000 0.500000 0.500000 Li\n0.279305 0.394444 0.782259 Li\n0.909746 0.215706 0.411656 Li\n0.500000 0.000000 0.000000 Mn\n0.107020 0.304477 0.103744 Mn\n0.892980 0.695523 0.896256 Mn\n0.292865 0.905885 0.314987 Co\n0.707135 0.094115 0.685013 Co\n0.906558 0.927503 0.144979 O\n0.283860 0.683055 0.047763 O\n0.688721 0.868574 0.456728 O\n0.527012 0.760695 0.770916 O\n0.110674 0.544530 0.337022 O\n0.889326 0.455470 0.662978 O\n0.472988 0.239305 0.229084 O\n0.311279 0.131426 0.543272 O\n0.716140 0.316945 0.952237 O\n0.093442 0.072497 0.855021 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.198825064841269,
"density_atomic": 0.1059363221572124,
"volume": 188.7926595216271,
"volume_molar": 5.684679850469962,
"formula_full": "Li5 Mn3 Co2 O10",
"formula_reduced": "Li5Mn3(CoO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -139.09580964,
"energy_per_atom": -6.954790482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.94580964,
"band_gap": 0.5842999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.818000Z",
"spacegroup": 2
},
{
"id": "mp-1226416",
"created_at": "2022-09-04T14:45:30.491119Z",
"structure_string": "Cr2 Fe1 Se1 S3\n1.0\n1.689167 6.188087 0.000000\n-1.689167 6.188087 0.000000\n0.000000 2.662141 5.225034\nCr Fe Se S\n2 1 1 3\ndirect\n0.742174 0.742174 0.315066 Cr\n0.266065 0.266065 0.680858 Cr\n0.989754 0.989754 0.000852 Fe\n0.635940 0.635940 0.023253 Se\n0.359362 0.359362 0.982166 S\n0.893005 0.893005 0.436242 S\n0.113701 0.113701 0.561562 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Se",
"S"
],
"chemical_system": "Cr-Fe-S-Se",
"density": 5.092554397155711,
"density_atomic": 0.06408404611438358,
"volume": 109.2315548788181,
"volume_molar": 9.397254270198676,
"formula_full": "Cr2 Fe1 Se1 S3",
"formula_reduced": "Cr2FeSeS3",
"formula_anonymous": "ABC2D3",
"energy": -49.16220953,
"energy_per_atom": -7.023172789999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.18120953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.856091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.584000Z",
"spacegroup": 8
},
{
"id": "mp-1186641",
"created_at": "2022-09-04T14:45:30.498050Z",
"structure_string": "Pm1 Sm1 Al2\n1.0\n0.000000 3.686640 3.686640\n3.686640 0.000000 3.686640\n3.686640 3.686640 0.000000\nPm Sm Al\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Sm",
"Al"
],
"chemical_system": "Al-Pm-Sm",
"density": 5.788342043166421,
"density_atomic": 0.03991515343609877,
"volume": 100.21256729987789,
"volume_molar": 15.087354655020944,
"formula_full": "Pm1 Sm1 Al2",
"formula_reduced": "PmSmAl2",
"formula_anonymous": "ABC2",
"energy": -18.44060582,
"energy_per_atom": -4.610151455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.44060582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.532000Z",
"spacegroup": 225
},
{
"id": "mp-631529",
"created_at": "2022-09-04T14:45:30.501672Z",
"structure_string": "B1 Se2 Cl1\n1.0\n0.000000 3.223703 3.223703\n3.223703 0.000000 3.223703\n3.223703 3.223703 0.000000\nB Se Cl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 B\n0.750000 0.750000 0.750000 Se\n0.250000 0.250000 0.250000 Se\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"B",
"Se",
"Cl"
],
"chemical_system": "B-Cl-Se",
"density": 5.060293874997788,
"density_atomic": 0.059698707073489836,
"volume": 67.0031261326305,
"volume_molar": 10.087556423268383,
"formula_full": "B1 Se2 Cl1",
"formula_reduced": "BSe2Cl",
"formula_anonymous": "ABC2",
"energy": -10.69832159,
"energy_per_atom": -2.6745803975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.08432159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.136000Z",
"spacegroup": 225
},
{
"id": "mp-758667",
"created_at": "2022-09-04T14:45:30.579367Z",
"structure_string": "Li1 Ni6 O6 F1\n1.0\n-1.486791 1.486791 14.853309\n1.486791 -1.486791 14.853309\n1.486791 1.486791 -14.853309\nLi Ni O F\n1 6 6 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.572899 0.572899 0.000000 Ni\n0.142962 0.142962 0.000000 Ni\n0.714453 0.714453 0.000000 Ni\n0.285547 0.285547 0.000000 Ni\n0.857038 0.857038 0.000000 Ni\n0.427101 0.427101 0.000000 Ni\n0.071593 0.071593 0.000000 O\n0.643310 0.643310 0.000000 O\n0.214418 0.214418 0.000000 O\n0.785582 0.785582 0.000000 O\n0.356690 0.356690 0.000000 O\n0.928407 0.928407 0.000000 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 5.994217819777992,
"density_atomic": 0.1065969997563341,
"volume": 131.33577898066596,
"volume_molar": 5.649446770327285,
"formula_full": "Li1 Ni6 O6 F1",
"formula_reduced": "LiNi6O6F",
"formula_anonymous": "ABC6D6",
"energy": -88.34330758,
"energy_per_atom": -6.310236255714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.51330758,
"band_gap": 2.2594000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.691000Z",
"spacegroup": 139
},
{
"id": "mp-1093589",
"created_at": "2022-09-04T14:45:30.582378Z",
"structure_string": "Zn1 Sb1 Ru2\n1.0\n-5.022262 5.383708 7.608898\n5.022262 -5.383708 7.608898\n5.022262 5.383708 -7.608898\nZn Sb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.257555 0.257555 Ru\n0.000000 0.742445 0.742445 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"Ru"
],
"chemical_system": "Ru-Sb-Zn",
"density": 0.7855628296683416,
"density_atomic": 0.004860683865743161,
"volume": 822.9294705197683,
"volume_molar": 123.89492767555788,
"formula_full": "Zn1 Sb1 Ru2",
"formula_reduced": "ZnSbRu2",
"formula_anonymous": "ABC2",
"energy": -13.00575927,
"energy_per_atom": -3.2514398175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.00575927,
"band_gap": 0.0113000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3810123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.884000Z",
"spacegroup": 71
},
{
"id": "mp-554223",
"created_at": "2022-09-04T14:45:30.463411Z",
"structure_string": "Rb4 Sc4 As8 O28\n1.0\n10.798343 0.000000 0.000000\n0.000000 7.973334 0.000000\n0.000000 2.540595 8.567346\nRb Sc As O\n4 4 8 28\ndirect\n0.180239 0.827651 0.550040 Rb\n0.319761 0.827651 0.050040 Rb\n0.819761 0.172349 0.449960 Rb\n0.680239 0.172349 0.949960 Rb\n0.400329 0.235648 0.235710 Sc\n0.599671 0.764352 0.764290 Sc\n0.099671 0.235648 0.735710 Sc\n0.900329 0.764352 0.264290 Sc\n0.092080 0.138182 0.165315 As\n0.861883 0.557340 0.690597 As\n0.907920 0.861818 0.834685 As\n0.592080 0.861818 0.334685 As\n0.361883 0.442660 0.809403 As\n0.638117 0.557340 0.190597 As\n0.138117 0.442660 0.309403 As\n0.407920 0.138182 0.665315 As\n0.288187 0.452317 0.248174 O\n0.950537 0.648857 0.820167 O\n0.891545 0.690914 0.509672 O\n0.711813 0.547683 0.751826 O\n0.235256 0.086071 0.245370 O\n0.764744 0.913929 0.754630 O\n0.513130 0.999704 0.778292 O\n0.013130 0.000296 0.721708 O\n0.549463 0.648857 0.320167 O\n0.087313 0.148541 0.975046 O\n0.108455 0.309086 0.490328 O\n0.735256 0.913929 0.254630 O\n0.080797 0.648106 0.277977 O\n0.580797 0.351894 0.222023 O\n0.912687 0.851459 0.024954 O\n0.986870 0.999704 0.278292 O\n0.788187 0.547683 0.251826 O\n0.211813 0.452317 0.748174 O\n0.391545 0.309086 0.990328 O\n0.608455 0.690914 0.009672 O\n0.419203 0.648106 0.777977 O\n0.919203 0.351894 0.722023 O\n0.264744 0.086071 0.745370 O\n0.412687 0.148541 0.475046 O\n0.486870 0.000296 0.221708 O\n0.450537 0.351143 0.679833 O\n0.049463 0.351143 0.179833 O\n0.587313 0.851459 0.524954 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"As",
"O"
],
"chemical_system": "As-O-Rb-Sc",
"density": 3.532179238634268,
"density_atomic": 0.05964984158155646,
"volume": 737.6381702513131,
"volume_molar": 10.095820207277846,
"formula_full": "Rb4 Sc4 As8 O28",
"formula_reduced": "RbScAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -310.27279438,
"energy_per_atom": -7.051654417727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.03679438,
"band_gap": 3.5429,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.254000Z",
"spacegroup": 14
},
{
"id": "mp-1182653",
"created_at": "2022-09-04T14:45:29.251091Z",
"structure_string": "Cd6 P12 O56\n1.0\n20.245219 0.000000 0.000000\n0.000000 7.573488 0.000000\n0.000000 5.122867 8.291703\nCd P O\n6 12 56\ndirect\n0.739222 0.756243 0.808525 Cd\n0.760778 0.756243 0.308525 Cd\n0.260778 0.243757 0.191475 Cd\n0.239222 0.243757 0.691475 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.169789 0.533030 0.823446 P\n0.330211 0.533030 0.323446 P\n0.830211 0.466970 0.176554 P\n0.669789 0.466970 0.676554 P\n0.170184 0.956886 0.545749 P\n0.329816 0.956886 0.045749 P\n0.829816 0.043114 0.454251 P\n0.670184 0.043114 0.954251 P\n0.045169 0.757087 0.695614 P\n0.454831 0.757087 0.195614 P\n0.954831 0.242913 0.304386 P\n0.545169 0.242913 0.804386 P\n0.205061 0.745182 0.684722 O\n0.294939 0.745182 0.184722 O\n0.794939 0.254818 0.315278 O\n0.705061 0.254818 0.815278 O\n0.095561 0.885941 0.543893 O\n0.404439 0.885941 0.043893 O\n0.904439 0.114059 0.456107 O\n0.595561 0.114059 0.956107 O\n0.097421 0.608436 0.838474 O\n0.402579 0.608436 0.338474 O\n0.902579 0.391564 0.161526 O\n0.597421 0.391564 0.661526 O\n0.205550 0.462299 0.977690 O\n0.294450 0.462299 0.477690 O\n0.794450 0.537701 0.022310 O\n0.705550 0.537701 0.522310 O\n0.164281 0.389069 0.760621 O\n0.335719 0.389069 0.260621 O\n0.835719 0.610931 0.239379 O\n0.664281 0.610931 0.739379 O\n0.170209 0.111058 0.598494 O\n0.329791 0.111058 0.098494 O\n0.829791 0.888942 0.401506 O\n0.670209 0.888942 0.901506 O\n0.200826 0.014290 0.387699 O\n0.299174 0.014290 0.887699 O\n0.799174 0.985710 0.612301 O\n0.700826 0.985710 0.112301 O\n0.002686 0.625443 0.657299 O\n0.497314 0.625443 0.157299 O\n0.997314 0.374557 0.342701 O\n0.502686 0.374557 0.842701 O\n0.009450 0.892859 0.740520 O\n0.490550 0.892859 0.240520 O\n0.990550 0.107141 0.259480 O\n0.509450 0.107141 0.759480 O\n0.379175 0.626382 0.833274 O\n0.120825 0.626382 0.333274 O\n0.620825 0.373618 0.166726 O\n0.879175 0.373618 0.666726 O\n0.391672 0.944724 0.634365 O\n0.108328 0.944724 0.134365 O\n0.608328 0.055276 0.365635 O\n0.891672 0.055276 0.865635 O\n0.362461 0.578270 0.735041 O\n0.137539 0.578270 0.235041 O\n0.637539 0.421730 0.264959 O\n0.862461 0.421730 0.764959 O\n0.125328 0.890441 0.041005 O\n0.374672 0.890441 0.541005 O\n0.874672 0.109559 0.958995 O\n0.625328 0.109559 0.458995 O\n0.043733 0.191804 0.716527 O\n0.456267 0.191804 0.216527 O\n0.956267 0.808196 0.283473 O\n0.543733 0.808196 0.783473 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 2.536661108770024,
"density_atomic": 0.058206242095536605,
"volume": 1271.34130869573,
"volume_molar": 10.346211236443647,
"formula_full": "Cd6 P12 O56",
"formula_reduced": "Cd3(P3O14)2",
"formula_anonymous": "A3B6C28",
"energy": -448.59979851,
"energy_per_atom": -6.062159439324325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.58379851,
"band_gap": 0.5086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9980792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.593000Z",
"spacegroup": 14
}
]
}