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=11484",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11482",
"results": [
{
"id": "mp-1026809",
"created_at": "2022-09-04T14:40:20.069182Z",
"structure_string": "Rb1 Ce1 Mg14\n1.0\n6.691304 0.027307 0.000000\n-3.322004 5.753878 0.000000\n0.000000 0.000000 10.753353\nRb Ce Mg\n1 1 14\ndirect\n0.168838 0.834419 0.125000 Rb\n0.178602 0.339301 0.125000 Ce\n0.160385 0.330192 0.625000 Mg\n0.163415 0.831707 0.625000 Mg\n0.667954 0.329335 0.125000 Mg\n0.668820 0.332755 0.625000 Mg\n0.667954 0.838618 0.125000 Mg\n0.668820 0.836065 0.625000 Mg\n0.338065 0.175479 0.393656 Mg\n0.338065 0.175479 0.856344 Mg\n0.338065 0.662588 0.393656 Mg\n0.338065 0.662588 0.856344 Mg\n0.831794 0.165897 0.377459 Mg\n0.831794 0.165897 0.872541 Mg\n0.819681 0.659841 0.385344 Mg\n0.819681 0.659841 0.864656 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg-Rb",
"density": 2.2642061319570272,
"density_atomic": 0.0385551689599326,
"volume": 414.98975187030203,
"volume_molar": 15.6195418732527,
"formula_full": "Rb1 Ce1 Mg14",
"formula_reduced": "RbCeMg14",
"formula_anonymous": "ABC14",
"energy": -26.65651798,
"energy_per_atom": -1.66603237375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.65651798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0007934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.899000Z",
"spacegroup": 38
},
{
"id": "mp-1261437",
"created_at": "2022-09-04T14:40:20.373742Z",
"structure_string": "Ce1 Mg6 Al1\n1.0\n7.500045 -0.092731 0.000000\n-3.899728 5.335382 0.000000\n0.000000 0.000000 4.892658\nCe Mg Al\n1 6 1\ndirect\n0.351852 0.256050 0.750000 Ce\n0.159491 0.836574 0.250000 Mg\n0.675876 0.281437 0.250000 Mg\n0.649390 0.752548 0.250000 Mg\n0.322990 0.722211 0.750000 Mg\n0.841890 0.160501 0.750000 Mg\n0.876104 0.675567 0.750000 Mg\n0.122407 0.315114 0.250000 Al\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Al"
],
"chemical_system": "Al-Ce-Mg",
"density": 2.678312482639145,
"density_atomic": 0.04123427384486994,
"volume": 194.01335961674272,
"volume_molar": 14.604697011656555,
"formula_full": "Ce1 Mg6 Al1",
"formula_reduced": "CeMg6Al",
"formula_anonymous": "ABC6",
"energy": -19.19917976,
"energy_per_atom": -2.39989747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.19917976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0700727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.295000Z",
"spacegroup": 6
},
{
"id": "mp-1047454",
"created_at": "2022-09-04T14:40:20.478382Z",
"structure_string": "Al2 Sn6 F30\n1.0\n10.130085 0.000000 0.000000\n0.000000 5.848693 0.000000\n0.000000 2.755789 9.686943\nAl Sn F\n2 6 30\ndirect\n0.750000 0.457875 0.764558 Al\n0.250000 0.542125 0.235442 Al\n0.500000 0.000000 0.500000 Sn\n0.551183 0.979067 0.167715 Sn\n0.448817 0.020933 0.832285 Sn\n0.000000 0.000000 0.500000 Sn\n0.948817 0.979067 0.167715 Sn\n0.051183 0.020933 0.832285 Sn\n0.750000 0.614595 0.599169 F\n0.750000 0.863911 0.172315 F\n0.750000 0.582456 0.892955 F\n0.250000 0.385405 0.400831 F\n0.250000 0.417544 0.107045 F\n0.250000 0.136089 0.827685 F\n0.396567 0.173569 0.626053 F\n0.414598 0.098156 0.301268 F\n0.412708 0.132582 0.008874 F\n0.603433 0.826431 0.373947 F\n0.587292 0.867418 0.991126 F\n0.585402 0.901844 0.698732 F\n0.111685 0.726864 0.553982 F\n0.100482 0.714783 0.211187 F\n0.116892 0.702497 0.870631 F\n0.888315 0.273136 0.446018 F\n0.883108 0.297503 0.129369 F\n0.899518 0.285217 0.788813 F\n0.611685 0.273136 0.446018 F\n0.616892 0.297503 0.129369 F\n0.600482 0.285217 0.788813 F\n0.388315 0.726864 0.553982 F\n0.399518 0.714783 0.211187 F\n0.383108 0.702497 0.870631 F\n0.103433 0.173569 0.626053 F\n0.085402 0.098156 0.301268 F\n0.087292 0.132582 0.008874 F\n0.896567 0.826431 0.373947 F\n0.912708 0.867418 0.991126 F\n0.914598 0.901844 0.698732 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Al",
"Sn",
"F"
],
"chemical_system": "Al-F-Sn",
"density": 3.8659286655100042,
"density_atomic": 0.0662102057079963,
"volume": 573.9296471542406,
"volume_molar": 9.095487161842026,
"formula_full": "Al2 Sn6 F30",
"formula_reduced": "AlSn3F15",
"formula_anonymous": "AB3C15",
"energy": -195.79234889,
"energy_per_atom": -5.152430233947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.93234889,
"band_gap": 2.7011000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.632000Z",
"spacegroup": 11
},
{
"id": "mp-1278734",
"created_at": "2022-09-04T14:40:20.566092Z",
"structure_string": "Sr4 V2 Mo2 O12\n1.0\n4.008961 4.013421 0.000077\n-4.032081 4.036997 0.000269\n-0.000181 0.000349 7.915126\nSr V Mo O\n4 2 2 12\ndirect\n0.499859 0.002960 0.230526 Sr\n0.999990 0.496999 0.230514 Sr\n0.500079 0.996993 0.769499 Sr\n0.000086 0.503039 0.769484 Sr\n0.499945 0.499975 0.999825 V\n0.000043 0.999851 0.000136 V\n0.000003 0.000066 0.499947 Mo\n0.500002 0.500002 0.500000 Mo\n0.003216 0.952371 0.238223 O\n0.496920 0.547614 0.238223 O\n0.996773 0.047655 0.761826 O\n0.503086 0.452389 0.761717 O\n0.250065 0.249980 0.020309 O\n0.749951 0.750004 0.979684 O\n0.249973 0.749948 0.977131 O\n0.750016 0.250040 0.022866 O\n0.249471 0.250551 0.467046 O\n0.750500 0.749508 0.533007 O\n0.250534 0.750626 0.538082 O\n0.749487 0.249429 0.461955 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"V",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr-V",
"density": 5.420294869523175,
"density_atomic": 0.07806835984839372,
"volume": 256.18573310415854,
"volume_molar": 7.713932727285173,
"formula_full": "Sr4 V2 Mo2 O12",
"formula_reduced": "Sr2VMoO6",
"formula_anonymous": "ABC2D6",
"energy": -161.08693682,
"energy_per_atom": -8.054346841000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.03893682,
"band_gap": 1.0451999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.081000Z",
"spacegroup": 53
},
{
"id": "mp-978258",
"created_at": "2022-09-04T14:40:20.569581Z",
"structure_string": "Mg2 Ta2\n1.0\n2.862454 0.000000 0.000000\n0.000000 4.873826 0.000000\n0.000000 0.000000 5.535306\nMg Ta\n2 2\ndirect\n0.000000 0.750000 0.142499 Mg\n0.000000 0.250000 0.857501 Mg\n0.500000 0.250000 0.379358 Ta\n0.500000 0.750000 0.620642 Ta\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Ta"
],
"chemical_system": "Mg-Ta",
"density": 8.827102746788478,
"density_atomic": 0.051797621804393824,
"volume": 77.22362264247222,
"volume_molar": 11.626288138752273,
"formula_full": "Mg2 Ta2",
"formula_reduced": "MgTa",
"formula_anonymous": "AB",
"energy": -25.59939799,
"energy_per_atom": -6.3998494975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.59939799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.472000Z",
"spacegroup": 51
},
{
"id": "mp-1210850",
"created_at": "2022-09-04T14:40:19.419478Z",
"structure_string": "Li4 In2 P4 O16\n1.0\n8.442999 0.000000 0.000000\n0.000000 4.914596 0.000000\n0.000000 3.662550 7.705853\nLi In P O\n4 2 4 16\ndirect\n0.372781 0.948324 0.160983 Li\n0.627219 0.051676 0.839017 Li\n0.872781 0.051676 0.339017 Li\n0.127219 0.948324 0.660983 Li\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.656741 0.654379 0.233695 P\n0.343259 0.345621 0.766305 P\n0.156741 0.345621 0.266305 P\n0.843259 0.654379 0.733695 P\n0.818558 0.816272 0.200610 O\n0.181442 0.183728 0.799390 O\n0.318558 0.183728 0.299390 O\n0.681442 0.816272 0.700610 O\n0.681032 0.308039 0.330291 O\n0.318968 0.691961 0.669709 O\n0.181032 0.691961 0.169709 O\n0.818968 0.308039 0.830291 O\n0.567738 0.729529 0.061269 O\n0.432262 0.270471 0.938731 O\n0.067738 0.270471 0.438731 O\n0.932262 0.729529 0.561269 O\n0.546447 0.756761 0.342803 O\n0.453553 0.243239 0.657197 O\n0.046447 0.243239 0.157197 O\n0.953553 0.756761 0.842803 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"In",
"P",
"O"
],
"chemical_system": "In-Li-O-P",
"density": 3.3096176089159113,
"density_atomic": 0.08131451337461,
"volume": 319.74611814031164,
"volume_molar": 7.405985118863638,
"formula_full": "Li4 In2 P4 O16",
"formula_reduced": "Li2In(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -177.90517444,
"energy_per_atom": -6.842506709230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.91317444,
"band_gap": 0.1355999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0007234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.190000Z",
"spacegroup": 14
},
{
"id": "mp-1207641",
"created_at": "2022-09-04T14:40:19.455932Z",
"structure_string": "Yb6 Ni20 P13\n1.0\n6.315391 -10.938579 0.000000\n6.315391 10.938579 0.000000\n0.000000 0.000000 3.734975\nYb Ni P\n6 20 13\ndirect\n0.189660 0.469853 0.000000 Yb\n0.530147 0.719807 0.000000 Yb\n0.280193 0.810340 0.000000 Yb\n0.718901 0.188459 0.500000 Yb\n0.811541 0.530442 0.500000 Yb\n0.469558 0.281099 0.500000 Yb\n0.091047 0.196106 0.000000 Ni\n0.803894 0.894942 0.000000 Ni\n0.105058 0.908953 0.000000 Ni\n0.333333 0.666667 0.500000 Ni\n0.914864 0.073507 0.500000 Ni\n0.926493 0.841356 0.500000 Ni\n0.158644 0.085136 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.417915 0.438825 0.000000 Ni\n0.561175 0.979090 0.000000 Ni\n0.020910 0.582085 0.000000 Ni\n0.248656 0.317867 0.500000 Ni\n0.682133 0.930790 0.500000 Ni\n0.069210 0.751344 0.500000 Ni\n0.436035 0.021797 0.500000 Ni\n0.978203 0.414238 0.500000 Ni\n0.585762 0.563965 0.500000 Ni\n0.923062 0.242428 0.000000 Ni\n0.757572 0.680633 0.000000 Ni\n0.319367 0.076938 0.000000 Ni\n0.386716 0.522798 0.500000 P\n0.477202 0.863918 0.500000 P\n0.136082 0.613284 0.500000 P\n0.045425 0.277748 0.500000 P\n0.722252 0.767677 0.500000 P\n0.232323 0.954575 0.500000 P\n0.521179 0.137560 0.000000 P\n0.862440 0.383620 0.000000 P\n0.616380 0.478821 0.000000 P\n0.766227 0.047645 0.000000 P\n0.952355 0.718583 0.000000 P\n0.281417 0.233773 0.000000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Yb",
"Ni",
"P"
],
"chemical_system": "Ni-P-Yb",
"density": 8.414014007248753,
"density_atomic": 0.0755763233720993,
"volume": 516.0346290991674,
"volume_molar": 7.968290188383534,
"formula_full": "Yb6 Ni20 P13",
"formula_reduced": "Yb6Ni20P13",
"formula_anonymous": "A6B13C20",
"energy": -228.37027115,
"energy_per_atom": -5.855647978205129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.37027115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1887202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.266000Z",
"spacegroup": 174
},
{
"id": "mp-777899",
"created_at": "2022-09-04T14:40:19.517276Z",
"structure_string": "Li4 Fe4 F12\n1.0\n3.997998 0.000000 0.000000\n0.000000 6.467314 0.000000\n0.000000 0.000000 9.913151\nLi Fe F\n4 4 12\ndirect\n0.750000 0.220547 0.441549 Li\n0.750000 0.720547 0.058451 Li\n0.250000 0.279453 0.941549 Li\n0.250000 0.779453 0.558451 Li\n0.750000 0.074646 0.758039 Fe\n0.750000 0.574646 0.741961 Fe\n0.250000 0.425354 0.258039 Fe\n0.250000 0.925354 0.241961 Fe\n0.750000 0.345106 0.896061 F\n0.750000 0.845106 0.603939 F\n0.750000 0.313091 0.618189 F\n0.750000 0.402467 0.285266 F\n0.750000 0.813091 0.881811 F\n0.750000 0.902467 0.214734 F\n0.250000 0.097533 0.785266 F\n0.250000 0.186909 0.118189 F\n0.250000 0.597533 0.714734 F\n0.250000 0.686909 0.381811 F\n0.250000 0.154894 0.396061 F\n0.250000 0.654894 0.103939 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.103984485925202,
"density_atomic": 0.07802822980323944,
"volume": 256.31748984224265,
"volume_molar": 7.717900015399277,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -119.54357346,
"energy_per_atom": -5.977178673,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.97557346,
"band_gap": 3.5705,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.926000Z",
"spacegroup": 62
},
{
"id": "mp-1220047",
"created_at": "2022-09-04T14:40:19.534892Z",
"structure_string": "Pr4 Si4 Pb2 Se16\n1.0\n4.747060 8.165245 0.000000\n-4.747060 8.165245 0.000000\n0.000000 5.154254 9.421802\nPr Si Pb Se\n4 4 2 16\ndirect\n0.246704 0.440028 0.252449 Pr\n0.944824 0.057813 0.244691 Pr\n0.440028 0.246704 0.752449 Pr\n0.057813 0.944824 0.744691 Pr\n0.329036 0.848905 0.978950 Si\n0.848905 0.329036 0.478950 Si\n0.651958 0.168619 0.022108 Si\n0.168619 0.651958 0.522108 Si\n0.574332 0.750038 0.250175 Pb\n0.750038 0.574332 0.750175 Pb\n0.405402 0.931965 0.735662 Se\n0.931965 0.405402 0.235662 Se\n0.585114 0.097652 0.264719 Se\n0.097652 0.585114 0.764719 Se\n0.528064 0.608652 0.076935 Se\n0.092379 0.789183 0.057137 Se\n0.273175 0.071383 0.051372 Se\n0.789183 0.092379 0.557137 Se\n0.608652 0.528064 0.576935 Se\n0.071383 0.273175 0.551372 Se\n0.424663 0.397876 0.953583 Se\n0.892543 0.221572 0.931459 Se\n0.709097 0.959022 0.930759 Se\n0.221572 0.892543 0.431459 Se\n0.397876 0.424663 0.453583 Se\n0.959022 0.709097 0.430759 Se\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Pr",
"Si",
"Pb",
"Se"
],
"chemical_system": "Pb-Pr-Se-Si",
"density": 5.351164597185186,
"density_atomic": 0.03559716713691999,
"volume": 730.3951997077266,
"volume_molar": 16.91747193487785,
"formula_full": "Pr4 Si4 Pb2 Se16",
"formula_reduced": "Pr2Si2PbSe8",
"formula_anonymous": "AB2C2D8",
"energy": -138.74843267,
"energy_per_atom": -5.336478179615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.19643267,
"band_gap": 1.8305,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.918000Z",
"spacegroup": 9
},
{
"id": "mp-1183822",
"created_at": "2022-09-04T14:40:19.426403Z",
"structure_string": "Dy5 Mg1\n1.0\n5.842245 -3.065993 0.000000\n5.842245 3.065993 0.000000\n4.233221 0.000000 5.060828\nDy Mg\n5 1\ndirect\n0.500000 0.160366 0.839634 Dy\n0.160366 0.839634 0.500000 Dy\n0.839634 0.500000 0.160366 Dy\n0.331992 0.331992 0.331992 Dy\n0.668008 0.668008 0.668008 Dy\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Dy",
"Mg"
],
"chemical_system": "Dy-Mg",
"density": 7.664271244326619,
"density_atomic": 0.03309396115374948,
"volume": 181.3019593552104,
"volume_molar": 18.1970986550146,
"formula_full": "Dy5 Mg1",
"formula_reduced": "Dy5Mg",
"formula_anonymous": "AB5",
"energy": -24.53771571,
"energy_per_atom": -4.089619285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.53771571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.548000Z",
"spacegroup": 155
},
{
"id": "mp-757819",
"created_at": "2022-09-04T14:40:19.430223Z",
"structure_string": "Li12 Ni12 P12 O48\n1.0\n7.418997 0.000000 0.000000\n0.000000 8.537772 0.000000\n0.000000 8.111377 15.169438\nLi Ni P O\n12 12 12 48\ndirect\n0.978796 0.295531 0.932861 Li\n0.028185 0.642126 0.585625 Li\n0.063303 0.001299 0.243141 Li\n0.563303 0.998701 0.256859 Li\n0.528185 0.357874 0.914375 Li\n0.478796 0.704469 0.567139 Li\n0.521204 0.295531 0.432861 Li\n0.471815 0.642126 0.085625 Li\n0.436697 0.001299 0.743141 Li\n0.936697 0.998701 0.756859 Li\n0.971815 0.357874 0.414375 Li\n0.021204 0.704469 0.067139 Li\n0.688944 0.646813 0.405249 Ni\n0.814126 0.327703 0.762063 Ni\n0.680221 0.001770 0.079100 Ni\n0.180221 0.998230 0.420900 Ni\n0.314126 0.672297 0.737937 Ni\n0.188944 0.353187 0.094751 Ni\n0.811056 0.646813 0.905249 Ni\n0.685874 0.327703 0.262063 Ni\n0.819779 0.001770 0.579100 Ni\n0.319779 0.998230 0.920900 Ni\n0.185874 0.672297 0.237937 Ni\n0.311056 0.353187 0.594751 Ni\n0.264905 0.657169 0.405907 P\n0.227085 0.308322 0.767097 P\n0.260389 0.029716 0.077812 P\n0.760389 0.970284 0.422188 P\n0.727085 0.691678 0.732903 P\n0.764905 0.342831 0.094093 P\n0.235095 0.657169 0.905907 P\n0.272915 0.308322 0.267097 P\n0.239611 0.029716 0.577812 P\n0.739611 0.970284 0.922188 P\n0.772915 0.691678 0.232903 P\n0.735095 0.342831 0.594093 P\n0.442715 0.579584 0.389905 O\n0.886620 0.401927 0.637866 O\n0.383938 0.255198 0.834925 O\n0.226957 0.584111 0.505914 O\n0.787220 0.099671 0.959944 O\n0.760709 0.804994 0.282008 O\n0.260991 0.922982 0.180268 O\n0.050832 0.267432 0.822182 O\n0.446323 0.118733 0.040702 O\n0.232002 0.507156 0.694564 O\n0.125417 0.187268 0.045920 O\n0.269876 0.863346 0.361314 O\n0.769876 0.136654 0.138686 O\n0.625417 0.812732 0.454080 O\n0.732002 0.492844 0.805436 O\n0.946323 0.881267 0.459298 O\n0.550832 0.732568 0.677818 O\n0.760991 0.077018 0.319732 O\n0.260709 0.195006 0.217992 O\n0.287220 0.900329 0.540056 O\n0.726957 0.415889 0.994086 O\n0.883938 0.744802 0.665075 O\n0.386620 0.598073 0.862134 O\n0.942715 0.420416 0.110095 O\n0.057285 0.579584 0.889905 O\n0.613380 0.401927 0.137866 O\n0.116062 0.255198 0.334925 O\n0.273043 0.584111 0.005914 O\n0.712780 0.099671 0.459944 O\n0.739291 0.804994 0.782008 O\n0.239009 0.922982 0.680268 O\n0.449168 0.267432 0.322182 O\n0.053677 0.118733 0.540702 O\n0.267998 0.507156 0.194564 O\n0.374583 0.187268 0.545920 O\n0.230124 0.863346 0.861314 O\n0.730124 0.136654 0.638686 O\n0.767998 0.492844 0.305436 O\n0.874583 0.812732 0.954080 O\n0.553677 0.881267 0.959298 O\n0.949168 0.732568 0.177818 O\n0.739009 0.077018 0.819732 O\n0.239291 0.195006 0.717992 O\n0.212780 0.900329 0.040056 O\n0.773043 0.415889 0.494086 O\n0.616062 0.744802 0.165075 O\n0.113380 0.598073 0.362134 O\n0.557285 0.420416 0.610095 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.3306747618049815,
"density_atomic": 0.08742186082844543,
"volume": 960.858064607428,
"volume_molar": 6.888598232675125,
"formula_full": "Li12 Ni12 P12 O48",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -585.08760405,
"energy_per_atom": -6.9653286196428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.61960405,
"band_gap": 3.391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.595000Z",
"spacegroup": 14
},
{
"id": "mp-531302",
"created_at": "2022-09-04T14:40:19.444578Z",
"structure_string": "La20 Si12 O54\n1.0\n7.305950 0.000000 0.000000\n0.000000 9.963603 0.000000\n0.000000 9.934849 16.914535\nLa Si O\n20 12 54\ndirect\n0.489130 0.757741 0.996317 La\n0.502712 0.994553 0.611012 La\n0.751461 0.661525 0.834441 La\n0.252252 0.667834 0.834039 La\n0.998309 0.760657 0.615637 La\n0.510870 0.757741 0.496317 La\n0.495656 0.221595 0.895717 La\n0.497288 0.994553 0.111012 La\n0.755742 0.327247 0.671504 La\n0.254878 0.337558 0.669640 La\n0.747748 0.667834 0.334039 La\n0.248539 0.661525 0.334441 La\n0.003895 0.999938 0.881404 La\n0.001691 0.760657 0.115637 La\n0.043085 0.229423 0.502668 La\n0.504344 0.221595 0.395717 La\n0.745122 0.337558 0.169640 La\n0.244258 0.327247 0.171504 La\n0.996105 0.999938 0.381404 La\n0.956915 0.229423 0.002668 La\n0.001841 0.966791 0.701797 Si\n0.996876 0.623340 0.985922 Si\n0.505740 0.591172 0.689720 Si\n0.002186 0.407312 0.814025 Si\n0.998159 0.966791 0.201797 Si\n0.003124 0.623340 0.485922 Si\n0.495490 0.383879 0.518741 Si\n0.498557 0.030360 0.797791 Si\n0.494260 0.591172 0.189720 Si\n0.997814 0.407312 0.314025 Si\n0.504510 0.383879 0.018741 Si\n0.501443 0.030360 0.297791 Si\n0.175030 0.743558 0.952899 O\n0.814010 0.736412 0.955001 O\n0.996844 0.865084 0.799742 O\n0.498881 0.840831 0.834015 O\n0.824787 0.907638 0.671480 O\n0.186679 0.911113 0.674271 O\n0.585275 0.967103 0.499981 O\n0.006847 0.987823 0.498663 O\n0.005726 0.529453 0.936606 O\n0.499488 0.662704 0.749033 O\n0.500731 0.504044 0.922320 O\n0.018811 0.599758 0.764288 O\n0.327225 0.651709 0.628807 O\n0.693161 0.646016 0.635954 O\n0.809831 0.374420 0.863744 O\n0.173859 0.337420 0.876566 O\n0.185990 0.736412 0.455001 O\n0.824970 0.743558 0.452899 O\n0.003156 0.865084 0.299742 O\n0.501119 0.840831 0.334015 O\n0.501605 0.398727 0.737761 O\n0.997044 0.515413 0.582729 O\n0.813321 0.911113 0.174271 O\n0.175213 0.907638 0.171480 O\n0.998809 0.329555 0.757455 O\n0.550618 0.475757 0.567123 O\n0.414725 0.967103 0.999981 O\n0.994274 0.529453 0.436606 O\n0.500512 0.662704 0.249033 O\n0.310241 0.089118 0.821596 O\n0.676206 0.081875 0.832345 O\n0.499269 0.504044 0.422320 O\n0.981189 0.599758 0.264288 O\n0.998638 0.154861 0.668430 O\n0.508282 0.130395 0.700397 O\n0.651873 0.248355 0.543543 O\n0.283496 0.336812 0.551286 O\n0.306839 0.646016 0.135954 O\n0.672775 0.651709 0.128807 O\n0.826141 0.337420 0.376566 O\n0.190169 0.374420 0.363744 O\n0.326606 0.143123 0.503590 O\n0.498395 0.398727 0.237761 O\n0.002956 0.515413 0.082729 O\n0.001191 0.329555 0.257455 O\n0.449382 0.475757 0.067123 O\n0.323794 0.081875 0.332345 O\n0.689759 0.089118 0.321596 O\n0.001362 0.154861 0.168430 O\n0.491718 0.130395 0.200397 O\n0.716504 0.336812 0.051286 O\n0.348127 0.248355 0.043543 O\n0.673394 0.143123 0.003590 O\n0.993153 0.987823 0.998663 O\n",
"nsites": 86,
"nelements": 3,
"elements": [
"La",
"Si",
"O"
],
"chemical_system": "La-O-Si",
"density": 5.366376079985152,
"density_atomic": 0.06984660119857339,
"volume": 1231.2696469725508,
"volume_molar": 8.621952473935126,
"formula_full": "La20 Si12 O54",
"formula_reduced": "La10(Si2O9)3",
"formula_anonymous": "A6B10C27",
"energy": -751.5753609699999,
"energy_per_atom": -8.739248383372091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -714.47736097,
"band_gap": 3.7138,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.813000Z",
"spacegroup": 7
}
]
}