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=10138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10136",
"results": [
{
"id": "mp-530102",
"created_at": "2022-09-04T14:40:58.048665Z",
"structure_string": "Li21 Mo11 O32\n1.0\n6.110123 10.186966 0.000000\n-6.110123 10.186966 0.000000\n0.000000 0.834975 5.192618\nLi Mo O\n21 11 32\ndirect\n0.371845 0.371845 0.745020 Li\n0.357152 0.642848 0.500000 Li\n0.872603 0.634330 0.990469 Li\n0.365670 0.127397 0.009531 Li\n0.628155 0.628155 0.254980 Li\n0.363810 0.877765 0.252795 Li\n0.752927 0.752927 0.500328 Li\n0.634330 0.872603 0.990469 Li\n0.127397 0.365670 0.009531 Li\n0.636190 0.122235 0.747205 Li\n0.881194 0.881194 0.745229 Li\n0.122235 0.636190 0.747205 Li\n0.000000 0.000000 0.000000 Li\n0.762799 0.237201 0.000000 Li\n0.237201 0.762799 0.000000 Li\n0.113547 0.886453 0.500000 Li\n0.886453 0.113547 0.500000 Li\n0.642848 0.357152 0.500000 Li\n0.118806 0.118806 0.254771 Li\n0.877765 0.363810 0.252795 Li\n0.247073 0.247073 0.499672 Li\n0.500000 0.500000 0.000000 Mo\n0.753183 0.497150 0.755259 Mo\n0.497150 0.753183 0.755259 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.751284 0.004132 0.238885 Mo\n0.004132 0.751284 0.238885 Mo\n0.502850 0.246817 0.244741 Mo\n0.246817 0.502850 0.244741 Mo\n0.248716 0.995868 0.761115 Mo\n0.995868 0.248716 0.761115 Mo\n0.435805 0.435805 0.364724 O\n0.680702 0.442291 0.105727 O\n0.442291 0.680702 0.105727 O\n0.564195 0.564195 0.635276 O\n0.441001 0.938490 0.875214 O\n0.938490 0.441001 0.875214 O\n0.680627 0.680627 0.871424 O\n0.556834 0.817865 0.402729 O\n0.817865 0.556834 0.402729 O\n0.681020 0.942685 0.604184 O\n0.182135 0.443166 0.597271 O\n0.443166 0.182135 0.597271 O\n0.942685 0.681020 0.604184 O\n0.558999 0.061510 0.124786 O\n0.061510 0.558999 0.124786 O\n0.817414 0.817414 0.142440 O\n0.683688 0.183400 0.374037 O\n0.934512 0.934512 0.371111 O\n0.183400 0.683688 0.374037 O\n0.805712 0.059263 0.899715 O\n0.557709 0.319298 0.894273 O\n0.319298 0.557709 0.894273 O\n0.059263 0.805712 0.899715 O\n0.194288 0.940737 0.100285 O\n0.940737 0.194288 0.100285 O\n0.065488 0.065488 0.628889 O\n0.316312 0.816600 0.625963 O\n0.816600 0.316312 0.625963 O\n0.182586 0.182586 0.857560 O\n0.318980 0.057315 0.395816 O\n0.057315 0.318980 0.395816 O\n0.319373 0.319373 0.128576 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 4.400641792194272,
"density_atomic": 0.09900765954257496,
"volume": 646.4146339352556,
"volume_molar": 6.082499867003096,
"formula_full": "Li21 Mo11 O32",
"formula_reduced": "Li21Mo11O32",
"formula_anonymous": "A11B21C32",
"energy": -453.24122973,
"energy_per_atom": -7.08189421453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.03522973,
"band_gap": 0.6619000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0105361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.916000Z",
"spacegroup": 12
},
{
"id": "mp-765193",
"created_at": "2022-09-04T14:40:58.058827Z",
"structure_string": "Li2 Sn20 P14 O56\n1.0\n14.260339 -5.435350 0.000000\n14.260339 5.435350 0.000000\n12.188647 0.000000 9.183528\nLi Sn P O\n2 20 14 56\ndirect\n0.828669 0.828669 0.828669 Li\n0.328669 0.328669 0.328669 Li\n0.923433 0.350883 0.932428 Sn\n0.933323 0.565237 0.501612 Sn\n0.565237 0.501612 0.933323 Sn\n0.998741 0.998741 0.998741 Sn\n0.932428 0.923433 0.350883 Sn\n0.501612 0.933323 0.565237 Sn\n0.580350 0.149374 0.550497 Sn\n0.350883 0.932428 0.923433 Sn\n0.850883 0.423433 0.432428 Sn\n0.423433 0.432428 0.850883 Sn\n0.498741 0.498741 0.498741 Sn\n0.550497 0.580350 0.149374 Sn\n0.149374 0.550497 0.580350 Sn\n0.432428 0.850883 0.423433 Sn\n0.649374 0.080350 0.050497 Sn\n0.433323 0.001612 0.065237 Sn\n0.080350 0.050497 0.649374 Sn\n0.001612 0.065237 0.433323 Sn\n0.065237 0.433323 0.001612 Sn\n0.050497 0.649374 0.080350 Sn\n0.730239 0.730239 0.730239 P\n0.744319 0.154544 0.701576 P\n0.806067 0.312430 0.771302 P\n0.812430 0.306067 0.271302 P\n0.654544 0.244319 0.201576 P\n0.306067 0.271302 0.812430 P\n0.244319 0.201576 0.654544 P\n0.701576 0.744319 0.154544 P\n0.771302 0.806067 0.312430 P\n0.312430 0.771302 0.806067 P\n0.201576 0.654544 0.244319 P\n0.154544 0.701576 0.744319 P\n0.271302 0.812430 0.306067 P\n0.230239 0.230239 0.230239 P\n0.816856 0.370371 0.812750 O\n0.862692 0.595675 0.771805 O\n0.693144 0.693144 0.693144 O\n0.812750 0.816856 0.370371 O\n0.595675 0.771805 0.862692 O\n0.771805 0.862692 0.595675 O\n0.893466 0.167635 0.601537 O\n0.870899 0.141888 0.847307 O\n0.877859 0.137951 0.330083 O\n0.812100 0.135411 0.141426 O\n0.778648 0.043981 0.682092 O\n0.370371 0.812750 0.816856 O\n0.888746 0.362840 0.603444 O\n0.690205 0.100167 0.863477 O\n0.870371 0.316856 0.312750 O\n0.600167 0.190205 0.363477 O\n0.862840 0.388746 0.103444 O\n0.388746 0.103444 0.862840 O\n0.393466 0.101537 0.667635 O\n0.635411 0.312100 0.641426 O\n0.637951 0.377859 0.830083 O\n0.641888 0.370899 0.347307 O\n0.667635 0.393466 0.101537 O\n0.863477 0.690205 0.100167 O\n0.830083 0.637951 0.377859 O\n0.316856 0.312750 0.870371 O\n0.370899 0.347307 0.641888 O\n0.135411 0.141426 0.812100 O\n0.641426 0.635411 0.312100 O\n0.847307 0.870899 0.141888 O\n0.682092 0.778648 0.043981 O\n0.137951 0.330083 0.877859 O\n0.190205 0.363477 0.600167 O\n0.362840 0.603444 0.888746 O\n0.363477 0.600167 0.190205 O\n0.347307 0.641888 0.370899 O\n0.312100 0.641426 0.635411 O\n0.601537 0.893466 0.167635 O\n0.603444 0.888746 0.362840 O\n0.167635 0.601537 0.893466 O\n0.377859 0.830083 0.637951 O\n0.043981 0.682092 0.778648 O\n0.330083 0.877859 0.137951 O\n0.101537 0.667635 0.393466 O\n0.312750 0.870371 0.316856 O\n0.543981 0.278648 0.182092 O\n0.141426 0.812100 0.135411 O\n0.141888 0.847307 0.870899 O\n0.100167 0.863477 0.690205 O\n0.103444 0.862840 0.388746 O\n0.362692 0.271805 0.095675 O\n0.271805 0.095675 0.362692 O\n0.278648 0.182092 0.543981 O\n0.193144 0.193144 0.193144 O\n0.095675 0.362692 0.271805 O\n0.182092 0.543981 0.278648 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 4.3363498425867295,
"density_atomic": 0.0646235649981548,
"volume": 1423.6292906871802,
"volume_molar": 9.3187999767143,
"formula_full": "Li2 Sn20 P14 O56",
"formula_reduced": "LiSn10(PO4)7",
"formula_anonymous": "AB7C10D28",
"energy": -642.6852693999999,
"energy_per_atom": -6.985709449999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -604.2132694,
"band_gap": 2.8388000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.835000Z",
"spacegroup": 161
},
{
"id": "mp-1219470",
"created_at": "2022-09-04T14:40:58.391837Z",
"structure_string": "Sb1 Pb1 S2\n1.0\n1.982009 -5.974149 0.000000\n1.982009 5.974149 0.000000\n0.000000 0.000000 4.293442\nSb Pb S\n1 1 2\ndirect\n0.867607 0.132393 0.000000 Sb\n0.118266 0.881734 0.500000 Pb\n0.359209 0.640791 0.500000 S\n0.654918 0.345082 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 6.419834389780068,
"density_atomic": 0.03934075795823321,
"volume": 101.67572277704126,
"volume_molar": 15.307637860952015,
"formula_full": "Sb1 Pb1 S2",
"formula_reduced": "SbPbS2",
"formula_anonymous": "ABC2",
"energy": -18.20541772,
"energy_per_atom": -4.55135443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.00741772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.213000Z",
"spacegroup": 38
},
{
"id": "mp-1228561",
"created_at": "2022-09-04T14:40:58.026923Z",
"structure_string": "Ba6 Ta12 Fe4 O42\n1.0\n4.599835 8.019333 0.000000\n-4.599835 8.019333 0.000000\n0.000000 0.059809 12.105506\nBa Ta Fe O\n6 12 4 42\ndirect\n0.993448 0.592737 0.749634 Ba\n0.407263 0.006552 0.750366 Ba\n0.599539 0.400461 0.750000 Ba\n0.006552 0.407263 0.250366 Ba\n0.592737 0.993448 0.249634 Ba\n0.400461 0.599539 0.250000 Ba\n0.679464 0.659949 0.499179 Ta\n0.320536 0.340051 0.500821 Ta\n0.340051 0.320536 0.000821 Ta\n0.659949 0.679464 0.999179 Ta\n0.755577 0.999342 0.596956 Ta\n0.245709 0.757634 0.591801 Ta\n0.244423 0.000658 0.403044 Ta\n0.754291 0.242366 0.408199 Ta\n0.999342 0.755577 0.096956 Ta\n0.757634 0.245709 0.091801 Ta\n0.000658 0.244423 0.903044 Ta\n0.242366 0.754291 0.908199 Ta\n0.001652 0.245225 0.591764 Fe\n0.998348 0.754775 0.408236 Fe\n0.245225 0.001652 0.091764 Fe\n0.754775 0.998348 0.908236 Fe\n0.998883 0.213346 0.750798 O\n0.786654 0.001117 0.749202 O\n0.206472 0.793528 0.750000 O\n0.001117 0.786654 0.249202 O\n0.213346 0.998883 0.250798 O\n0.793528 0.206472 0.250000 O\n0.000216 0.801732 0.576621 O\n0.204027 0.997339 0.574734 O\n0.792357 0.204277 0.573620 O\n0.999784 0.198268 0.423379 O\n0.795973 0.002661 0.425266 O\n0.207643 0.795723 0.426380 O\n0.997339 0.204027 0.074734 O\n0.801732 0.000216 0.076621 O\n0.204277 0.792357 0.073620 O\n0.002661 0.795973 0.925266 O\n0.198268 0.999784 0.923379 O\n0.795723 0.207643 0.926380 O\n0.481056 0.684751 0.597691 O\n0.828351 0.486732 0.599538 O\n0.684123 0.832496 0.598649 O\n0.518072 0.167920 0.596200 O\n0.171289 0.316755 0.600067 O\n0.314990 0.518780 0.599003 O\n0.518944 0.315249 0.402309 O\n0.171649 0.513268 0.400462 O\n0.315877 0.167504 0.401351 O\n0.481928 0.832080 0.403800 O\n0.828711 0.683245 0.399933 O\n0.685010 0.481220 0.400997 O\n0.518780 0.314990 0.099003 O\n0.167920 0.518072 0.096200 O\n0.316755 0.171289 0.100067 O\n0.486732 0.828351 0.099538 O\n0.832496 0.684123 0.098649 O\n0.684751 0.481056 0.097691 O\n0.481220 0.685010 0.900997 O\n0.832080 0.481928 0.903800 O\n0.683245 0.828711 0.899933 O\n0.513268 0.171649 0.900462 O\n0.167504 0.315877 0.901351 O\n0.315249 0.518944 0.902309 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Ta",
"density": 7.234065451763633,
"density_atomic": 0.07166160483334326,
"volume": 893.0863347093449,
"volume_molar": 8.403580653831483,
"formula_full": "Ba6 Ta12 Fe4 O42",
"formula_reduced": "Ba3Ta6Fe2O21",
"formula_anonymous": "A2B3C6D21",
"energy": -598.84040087,
"energy_per_atom": -9.35688126359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.96240087,
"band_gap": 2.2006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9980186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.194000Z",
"spacegroup": 15
},
{
"id": "mp-753199",
"created_at": "2022-09-04T14:40:58.031199Z",
"structure_string": "Li3 Cu2 F8\n1.0\n5.448924 0.000000 0.000000\n2.159692 5.356928 0.000000\n2.262666 2.142467 5.181211\nLi Cu F\n3 2 8\ndirect\n0.941320 0.935557 0.040093 Li\n0.113177 0.187216 0.484927 Li\n0.906674 0.820492 0.536427 Li\n0.528925 0.510668 0.239523 Cu\n0.473697 0.495907 0.754234 Cu\n0.334461 0.342304 0.606249 F\n0.344398 0.338059 0.157040 F\n0.793202 0.215052 0.763047 F\n0.825308 0.195600 0.283577 F\n0.167396 0.800282 0.720786 F\n0.212295 0.801805 0.228105 F\n0.654032 0.668558 0.853941 F\n0.705292 0.688322 0.332051 F\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.2928424168240302,
"density_atomic": 0.08595784393507158,
"volume": 151.23692504222853,
"volume_molar": 7.0059234670297625,
"formula_full": "Li3 Cu2 F8",
"formula_reduced": "Li3Cu2F8",
"formula_anonymous": "A2B3C8",
"energy": -60.11865591,
"energy_per_atom": -4.624511993076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.42265591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.089462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.515000Z",
"spacegroup": 1
},
{
"id": "mp-1037840",
"created_at": "2022-09-04T14:40:58.060392Z",
"structure_string": "Mg30 Mn1 Bi1 O32\n1.0\n8.647889 0.000000 0.000000\n0.000000 8.647889 0.000000\n0.000000 0.000000 8.651521\nMg Mn Bi O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244030 0.244030 0.000000 Mg\n0.244030 0.755970 0.000000 Mg\n0.755970 0.244030 0.000000 Mg\n0.755970 0.755970 0.000000 Mg\n0.249362 0.249362 0.500000 Mg\n0.249362 0.750638 0.500000 Mg\n0.750638 0.249362 0.500000 Mg\n0.750638 0.750638 0.500000 Mg\n0.000000 0.250214 0.251576 Mg\n0.000000 0.749786 0.251576 Mg\n0.500000 0.243364 0.256730 Mg\n0.500000 0.756636 0.256730 Mg\n0.000000 0.250214 0.748424 Mg\n0.000000 0.749786 0.748424 Mg\n0.500000 0.243364 0.743270 Mg\n0.500000 0.756636 0.743270 Mg\n0.250214 0.000000 0.251576 Mg\n0.243364 0.500000 0.256730 Mg\n0.749786 0.000000 0.251576 Mg\n0.756636 0.500000 0.256730 Mg\n0.250214 0.000000 0.748424 Mg\n0.243364 0.500000 0.743270 Mg\n0.749786 0.000000 0.748424 Mg\n0.756636 0.500000 0.743270 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.256423 O\n0.000000 0.500000 0.253102 O\n0.500000 0.000000 0.253102 O\n0.500000 0.500000 0.269711 O\n0.000000 0.000000 0.743577 O\n0.000000 0.500000 0.746898 O\n0.500000 0.000000 0.746898 O\n0.500000 0.500000 0.730289 O\n0.250861 0.250861 0.248720 O\n0.250861 0.749139 0.248720 O\n0.749139 0.250861 0.248720 O\n0.749139 0.749139 0.248720 O\n0.250861 0.250861 0.751280 O\n0.250861 0.749139 0.751280 O\n0.749139 0.250861 0.751280 O\n0.749139 0.749139 0.751280 O\n0.000000 0.254238 0.000000 O\n0.000000 0.745762 0.000000 O\n0.500000 0.231504 0.000000 O\n0.500000 0.768496 0.000000 O\n0.000000 0.250807 0.500000 O\n0.000000 0.749193 0.500000 O\n0.500000 0.247476 0.500000 O\n0.500000 0.752524 0.500000 O\n0.254238 0.000000 0.000000 O\n0.231504 0.500000 0.000000 O\n0.745762 0.000000 0.000000 O\n0.768496 0.500000 0.000000 O\n0.250807 0.000000 0.500000 O\n0.247476 0.500000 0.500000 O\n0.749193 0.000000 0.500000 O\n0.752524 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Mn-O",
"density": 3.8626657451759363,
"density_atomic": 0.09891617050685818,
"volume": 647.0125124340784,
"volume_molar": 6.08812566149886,
"formula_full": "Mg30 Mn1 Bi1 O32",
"formula_reduced": "Mg30MnBiO32",
"formula_anonymous": "ABC30D32",
"energy": -403.82885962,
"energy_per_atom": -6.3098259315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.17685962,
"band_gap": 0.1233000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0778743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.713000Z",
"spacegroup": 123
},
{
"id": "mp-1423",
"created_at": "2022-09-04T14:40:58.063085Z",
"structure_string": "Ho1 C2\n1.0\n-1.823660 1.823660 3.088961\n1.823660 -1.823660 3.088961\n1.823660 1.823660 -3.088961\nHo C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.605568 0.605568 0.000000 C\n0.394432 0.394432 0.000000 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ho",
"C"
],
"chemical_system": "C-Ho",
"density": 7.635540512394045,
"density_atomic": 0.07300642686958864,
"volume": 41.09227267564949,
"volume_molar": 8.24878167336877,
"formula_full": "Ho1 C2",
"formula_reduced": "HoC2",
"formula_anonymous": "AB2",
"energy": -23.62092532,
"energy_per_atom": -7.8736417733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.62092532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.899000Z",
"spacegroup": 139
},
{
"id": "mp-542931",
"created_at": "2022-09-04T14:40:58.090045Z",
"structure_string": "Bi4 B16 O30\n1.0\n22.655786 0.000000 0.000000\n0.000000 4.375679 0.000000\n0.000000 1.627567 6.341543\nBi B O\n4 16 30\ndirect\n0.352605 0.817392 0.337486 Bi\n0.852605 0.182608 0.662514 Bi\n0.217832 0.613390 0.099565 Bi\n0.717832 0.386610 0.900435 Bi\n0.011732 0.444329 0.429391 B\n0.511732 0.555671 0.570609 B\n0.036632 0.471208 0.779181 B\n0.536632 0.528792 0.220819 B\n0.103194 0.687181 0.491499 B\n0.603194 0.312819 0.508501 B\n0.212216 0.856389 0.517835 B\n0.712216 0.143611 0.482165 B\n0.214031 0.280091 0.733834 B\n0.714031 0.719909 0.266166 B\n0.855989 0.428211 0.085781 B\n0.355989 0.571789 0.914219 B\n0.852762 0.851320 0.300764 B\n0.352762 0.148680 0.699236 B\n0.968012 0.397056 0.087384 B\n0.468012 0.602944 0.912616 B\n0.000485 0.355616 0.644608 O\n0.500485 0.644384 0.355392 O\n0.061671 0.613362 0.353357 O\n0.561671 0.386638 0.646643 O\n0.088628 0.626583 0.705486 O\n0.588628 0.373417 0.294514 O\n0.154916 0.812970 0.410721 O\n0.654916 0.187030 0.589279 O\n0.213582 0.170342 0.556199 O\n0.713582 0.829658 0.443801 O\n0.256633 0.834710 0.356064 O\n0.756633 0.165290 0.643936 O\n0.209630 0.110282 0.939349 O\n0.709630 0.889718 0.060651 O\n0.218967 0.605615 0.715751 O\n0.718967 0.394385 0.284249 O\n0.848165 0.176318 0.283371 O\n0.348165 0.823682 0.716629 O\n0.858290 0.682438 0.506380 O\n0.358290 0.317562 0.493620 O\n0.813700 0.399095 0.920688 O\n0.313700 0.600905 0.079312 O\n0.851240 0.741220 0.124107 O\n0.351240 0.258780 0.875893 O\n0.915574 0.398045 0.988714 O\n0.415574 0.601955 0.011286 O\n0.969833 0.359587 0.304836 O\n0.469833 0.640413 0.695164 O\n0.021861 0.434362 0.984704 O\n0.521861 0.565638 0.015296 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 3.9326848654675683,
"density_atomic": 0.0795335695134508,
"volume": 628.6653586136852,
"volume_molar": 7.571822561014981,
"formula_full": "Bi4 B16 O30",
"formula_reduced": "Bi2B8O15",
"formula_anonymous": "A2B8C15",
"energy": -402.20647094,
"energy_per_atom": -8.044129418799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.59647094,
"band_gap": 4.347700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.757000Z",
"spacegroup": 4
},
{
"id": "mp-1542",
"created_at": "2022-09-04T14:40:58.092524Z",
"structure_string": "Y1 B2\n1.0\n1.650693 -2.859085 0.000000\n1.650693 2.859085 0.000000\n0.000000 0.000000 3.853990\nY B\n1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Y",
"B"
],
"chemical_system": "B-Y",
"density": 5.045298476129316,
"density_atomic": 0.08246834877353752,
"volume": 36.37759267180382,
"volume_molar": 7.302366119318236,
"formula_full": "Y1 B2",
"formula_reduced": "YB2",
"formula_anonymous": "AB2",
"energy": -21.51614443,
"energy_per_atom": -7.172048143333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.51614443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.374000Z",
"spacegroup": 191
},
{
"id": "mp-18904",
"created_at": "2022-09-04T14:40:58.093297Z",
"structure_string": "Ba2 Nd1 Mo1 O6\n1.0\n0.000000 4.330644 4.330644\n4.330644 0.000000 4.330644\n4.330644 4.330644 0.000000\nBa Nd Mo O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mo\n0.231040 0.768960 0.231040 O\n0.768960 0.768960 0.231040 O\n0.231040 0.231040 0.768960 O\n0.231040 0.768960 0.768960 O\n0.768960 0.231040 0.768960 O\n0.768960 0.231040 0.231040 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-Nd-O",
"density": 6.244299346014404,
"density_atomic": 0.06156197612024156,
"volume": 162.4379305249755,
"volume_molar": 9.782240823845031,
"formula_full": "Ba2 Nd1 Mo1 O6",
"formula_reduced": "Ba2NdMoO6",
"formula_anonymous": "ABC2D6",
"energy": -78.55273969,
"energy_per_atom": -7.855273969,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.22873969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.526000Z",
"spacegroup": 225
},
{
"id": "mp-1113694",
"created_at": "2022-09-04T14:40:58.099982Z",
"structure_string": "Rb2 Li1 V1 F6\n1.0\n5.900098 0.000000 0.000000\n2.950049 5.109634 0.000000\n2.950049 1.703211 4.817409\nRb Li V F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.236940 0.763060 0.236940 F\n0.763060 0.763060 0.236940 F\n0.763060 0.236940 0.763060 F\n0.763060 0.236940 0.236940 F\n0.236940 0.763060 0.763060 F\n0.236940 0.236940 0.763060 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"V",
"F"
],
"chemical_system": "F-Li-Rb-V",
"density": 3.919567659599054,
"density_atomic": 0.06885531382852043,
"volume": 145.23207351729357,
"volume_molar": 8.746079895878102,
"formula_full": "Rb2 Li1 V1 F6",
"formula_reduced": "Rb2LiVF6",
"formula_anonymous": "ABC2D6",
"energy": -55.38042664000001,
"energy_per_atom": -5.538042664000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.90842664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.746000Z",
"spacegroup": 225
},
{
"id": "mp-1022106",
"created_at": "2022-09-04T14:40:58.177561Z",
"structure_string": "Sr2 Mg12 Ni2\n1.0\n4.966138 0.000000 0.000000\n0.000000 6.035112 0.000000\n0.000000 0.000000 13.179617\nSr Mg Ni\n2 12 2\ndirect\n0.500000 0.500000 0.197501 Sr\n0.500000 0.000000 0.697501 Sr\n0.500000 0.246916 0.442168 Mg\n0.500000 0.753084 0.442168 Mg\n0.000000 0.763436 0.077844 Mg\n0.000000 0.236564 0.077844 Mg\n0.000000 0.000000 0.294101 Mg\n0.000000 0.500000 0.365777 Mg\n0.500000 0.746916 0.942168 Mg\n0.500000 0.253084 0.942168 Mg\n0.000000 0.263436 0.577844 Mg\n0.000000 0.736564 0.577844 Mg\n0.000000 0.500000 0.794101 Mg\n0.000000 0.000000 0.865777 Mg\n0.500000 0.000000 0.102594 Ni\n0.500000 0.500000 0.602594 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Sr",
"density": 2.456225664037609,
"density_atomic": 0.04050541396388393,
"volume": 395.00892434443875,
"volume_molar": 14.867495899115006,
"formula_full": "Sr2 Mg12 Ni2",
"formula_reduced": "SrMg6Ni",
"formula_anonymous": "ABC6",
"energy": -32.89643208,
"energy_per_atom": -2.056027005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.89643208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.388000Z",
"spacegroup": 38
}
]
}