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=-created_at&page=141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=139",
"results": [
{
"id": "mp-31275",
"created_at": "2022-09-04T14:48:26.333482Z",
"structure_string": "Ba4 Te8 P16\n1.0\n6.530217 0.000000 0.000000\n0.000000 7.246929 0.000000\n0.000000 0.000000 16.680433\nBa Te P\n4 8 16\ndirect\n0.250000 0.398571 0.662031 Ba\n0.750000 0.601429 0.337969 Ba\n0.750000 0.898571 0.837969 Ba\n0.250000 0.101429 0.162031 Ba\n0.750000 0.562491 0.563480 Te\n0.250000 0.437509 0.436520 Te\n0.250000 0.062491 0.936520 Te\n0.750000 0.937509 0.063480 Te\n0.250000 0.907063 0.746558 Te\n0.750000 0.092937 0.253442 Te\n0.750000 0.407063 0.753442 Te\n0.250000 0.592937 0.246558 Te\n0.250000 0.831942 0.595873 P\n0.750000 0.168058 0.404127 P\n0.750000 0.331942 0.904127 P\n0.250000 0.668058 0.095873 P\n0.507906 0.964665 0.434780 P\n0.007906 0.035335 0.565220 P\n0.492094 0.464665 0.065220 P\n0.992094 0.535335 0.934780 P\n0.492094 0.035335 0.565220 P\n0.992094 0.964665 0.434780 P\n0.507906 0.535335 0.934780 P\n0.007906 0.464665 0.065220 P\n0.250000 0.120493 0.378716 P\n0.750000 0.879507 0.621284 P\n0.750000 0.620493 0.121284 P\n0.250000 0.379507 0.878716 P\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Te",
"P"
],
"chemical_system": "Ba-P-Te",
"density": 4.345351619845878,
"density_atomic": 0.03547064547641925,
"volume": 789.3851274461382,
"volume_molar": 16.977815540468512,
"formula_full": "Ba4 Te8 P16",
"formula_reduced": "Ba(TeP2)2",
"formula_anonymous": "AB2C4",
"energy": -133.84622642,
"energy_per_atom": -4.780222372142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.84622642,
"band_gap": 1.1052,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:15.847000Z",
"spacegroup": 62
},
{
"id": "mp-1028985",
"created_at": "2022-09-04T14:48:26.331760Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.725514 -2.988678 0.000000\n1.725514 2.988678 0.000000\n0.000000 0.000000 39.393896\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.328768 Te\n0.000000 0.000000 0.704840 Te\n0.333333 0.666667 0.422635 Te\n0.333333 0.666667 0.516649 Te\n0.000000 0.000000 0.234732 Te\n0.000000 0.000000 0.610289 Te\n0.000000 0.000000 0.469668 Mo\n0.333333 0.666667 0.281745 Mo\n0.000000 0.000000 0.093937 W\n0.333333 0.666667 0.657590 W\n0.333333 0.666667 0.056011 S\n0.333333 0.666667 0.131884 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.677870244975135,
"density_atomic": 0.02953416537431836,
"volume": 406.30909483681177,
"volume_molar": 20.39042134312891,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.86417831,
"energy_per_atom": -6.822014859166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.32617831,
"band_gap": 1.5254000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.992000Z",
"spacegroup": 156
},
{
"id": "mp-1225174",
"created_at": "2022-09-04T14:48:26.322399Z",
"structure_string": "Fe1 Co2 Se4\n1.0\n1.767225 5.961040 0.000000\n-1.767225 5.961040 0.000000\n0.000000 2.932962 5.381730\nFe Co Se\n1 2 4\ndirect\n0.739863 0.739863 0.287738 Fe\n0.997594 0.997594 0.002413 Co\n0.263335 0.263335 0.709664 Co\n0.117480 0.117480 0.551664 Se\n0.882236 0.882236 0.451293 Se\n0.364837 0.364837 0.974784 Se\n0.634655 0.634655 0.022444 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Fe",
"Co",
"Se"
],
"chemical_system": "Co-Fe-Se",
"density": 7.169380026274179,
"density_atomic": 0.06173511423704297,
"volume": 113.38765768088244,
"volume_molar": 9.754806214299558,
"formula_full": "Fe1 Co2 Se4",
"formula_reduced": "Fe(CoSe2)2",
"formula_anonymous": "AB2C4",
"energy": -40.30729425,
"energy_per_atom": -5.758184892857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.41929425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5547462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.536000Z",
"spacegroup": 8
},
{
"id": "mp-886588",
"created_at": "2022-09-04T14:48:26.319860Z",
"structure_string": "Nb2 P2 H2 O10\n1.0\n5.367303 0.000000 0.000000\n-0.704000 5.405218 0.000000\n-2.074331 -2.887918 6.831242\nNb P H O\n2 2 2 10\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.099831 0.419990 0.228232 P\n0.900169 0.580010 0.771768 P\n0.303051 0.643030 0.333923 H\n0.696949 0.356970 0.666077 H\n0.442316 0.250464 0.718400 O\n0.902910 0.424529 0.375731 O\n0.064255 0.988726 0.658957 O\n0.546998 0.675783 0.076945 O\n0.007321 0.567128 0.121793 O\n0.992679 0.432872 0.878207 O\n0.453002 0.324217 0.923055 O\n0.935745 0.011274 0.341043 O\n0.097090 0.575471 0.624269 O\n0.557684 0.749536 0.281600 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Nb",
"P",
"H",
"O"
],
"chemical_system": "H-Nb-O-P",
"density": 3.4333686145502376,
"density_atomic": 0.08073298019787689,
"volume": 198.18418644752032,
"volume_molar": 7.459331669956573,
"formula_full": "Nb2 P2 H2 O10",
"formula_reduced": "NbPHO5",
"formula_anonymous": "ABCD5",
"energy": -76.8266431,
"energy_per_atom": -4.80166519375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.8586431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.714055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.338000Z",
"spacegroup": 2
},
{
"id": "mp-560873",
"created_at": "2022-09-04T14:48:26.319410Z",
"structure_string": "Pr6 Nb2 Cl12 O8\n1.0\n6.472758 -11.211146 0.000000\n6.472758 11.211146 0.000000\n0.000000 0.000000 3.996445\nPr Nb Cl O\n6 2 12 8\ndirect\n0.395420 0.114433 0.250000 Pr\n0.719012 0.604580 0.250000 Pr\n0.604580 0.885567 0.750000 Pr\n0.280988 0.395420 0.750000 Pr\n0.114433 0.719012 0.750000 Pr\n0.885567 0.280988 0.250000 Pr\n0.666667 0.333333 0.750000 Nb\n0.333333 0.666667 0.250000 Nb\n0.628082 0.069937 0.250000 Cl\n0.751833 0.855858 0.250000 Cl\n0.144142 0.895975 0.250000 Cl\n0.371918 0.930063 0.750000 Cl\n0.930063 0.558145 0.250000 Cl\n0.248167 0.144142 0.750000 Cl\n0.069937 0.441855 0.750000 Cl\n0.104025 0.248167 0.250000 Cl\n0.855858 0.104025 0.750000 Cl\n0.895975 0.751833 0.750000 Cl\n0.558145 0.628082 0.750000 Cl\n0.441855 0.371918 0.250000 Cl\n0.800086 0.307470 0.750000 O\n0.666667 0.333333 0.250000 O\n0.199914 0.692530 0.250000 O\n0.507384 0.199914 0.750000 O\n0.307470 0.507384 0.250000 O\n0.492616 0.800086 0.250000 O\n0.692530 0.492616 0.750000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"Nb",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-Pr",
"density": 4.536805511188819,
"density_atomic": 0.048274170136975894,
"volume": 580.0203280667736,
"volume_molar": 12.47487164028389,
"formula_full": "Pr6 Nb2 Cl12 O8",
"formula_reduced": "Pr3Nb(Cl3O2)2",
"formula_anonymous": "AB3C4D6",
"energy": -196.31163428,
"energy_per_atom": -7.011129795714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.44763428,
"band_gap": 2.9226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:32.386000Z",
"spacegroup": 176
},
{
"id": "mp-1229056",
"created_at": "2022-09-04T14:48:26.309363Z",
"structure_string": "As3 P3 Pb10 Cl2 O24\n1.0\n5.161185 -8.939435 0.000000\n5.161185 8.939435 0.000000\n0.000000 0.000000 7.442644\nAs P Pb Cl O\n3 3 10 2 24\ndirect\n0.741351 0.046713 0.500000 As\n0.305362 0.258649 0.500000 As\n0.953287 0.694638 0.500000 As\n0.923926 0.286887 0.000000 P\n0.362962 0.076074 0.000000 P\n0.713113 0.637038 0.000000 P\n0.000000 0.000000 0.240303 Pb\n0.666667 0.333333 0.751168 Pb\n0.666667 0.333333 0.248832 Pb\n0.000000 0.000000 0.759697 Pb\n0.075122 0.650423 0.000000 Pb\n0.575301 0.924878 0.000000 Pb\n0.349577 0.424699 0.000000 Pb\n0.587368 0.677764 0.500000 Pb\n0.090396 0.412632 0.500000 Pb\n0.322236 0.909604 0.500000 Pb\n0.333333 0.666667 0.250340 Cl\n0.333333 0.666667 0.749660 Cl\n0.747270 0.191682 0.000000 O\n0.444412 0.252730 0.000000 O\n0.808318 0.555588 0.000000 O\n0.936185 0.146297 0.500000 O\n0.210112 0.063815 0.500000 O\n0.853703 0.789888 0.500000 O\n0.971372 0.390791 0.168880 O\n0.419420 0.028628 0.168880 O\n0.609209 0.580580 0.168880 O\n0.689699 0.929401 0.683763 O\n0.239701 0.310301 0.683763 O\n0.070599 0.760299 0.683763 O\n0.689699 0.929401 0.316237 O\n0.239701 0.310301 0.316237 O\n0.070599 0.760299 0.316237 O\n0.971372 0.390791 0.831120 O\n0.419420 0.028628 0.831120 O\n0.609209 0.580580 0.831120 O\n0.991524 0.181981 0.000000 O\n0.190458 0.008476 0.000000 O\n0.818019 0.809542 0.000000 O\n0.665790 0.161865 0.500000 O\n0.496075 0.334210 0.500000 O\n0.838135 0.503925 0.500000 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"As",
"P",
"Pb",
"Cl",
"O"
],
"chemical_system": "As-Cl-O-P-Pb",
"density": 6.877809731944437,
"density_atomic": 0.06115508178476216,
"volume": 686.7785762730355,
"volume_molar": 9.847326803020515,
"formula_full": "As3 P3 Pb10 Cl2 O24",
"formula_reduced": "As3P3Pb10(ClO12)2",
"formula_anonymous": "A2B3C3D10E24",
"energy": -274.73849663,
"energy_per_atom": -6.541392776904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.02249663,
"band_gap": 3.1225000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.093000Z",
"spacegroup": 174
},
{
"id": "mp-779210",
"created_at": "2022-09-04T14:48:26.307537Z",
"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n5.831453 0.027740 0.055556\n-2.891755 5.014929 -0.001174\n0.086289 0.047646 9.477539\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.331273 0.665527 0.895017 Li\n0.990949 0.995233 0.997880 Li\n0.013404 0.006743 0.492930 Li\n0.674088 0.337067 0.395623 Li\n0.653249 0.826642 0.215412 Mn\n0.834267 0.663334 0.714937 Mn\n0.834280 0.171006 0.714887 Mn\n0.336253 0.668380 0.491695 Fe\n0.654269 0.327155 0.992094 Fe\n0.165865 0.827561 0.212887 Cu\n0.165671 0.338281 0.213029 Cu\n0.341216 0.170684 0.713380 Cu\n0.158886 0.831887 0.598852 O\n0.041889 0.520912 0.337573 O\n0.339002 0.669242 0.109393 O\n0.988429 0.994577 0.305085 O\n0.993884 0.997003 0.809632 O\n0.158916 0.327189 0.598853 O\n0.494419 0.967462 0.341135 O\n0.493224 0.526161 0.340808 O\n0.313441 0.156821 0.098368 O\n0.684533 0.842213 0.603573 O\n0.528666 0.491308 0.837954 O\n0.528602 0.037204 0.837912 O\n0.684017 0.342001 0.608592 O\n0.814998 0.666108 0.098505 O\n0.966248 0.483136 0.833072 O\n0.816060 0.149459 0.098763 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-Mn-O",
"density": 4.48695211211629,
"density_atomic": 0.10075816929061765,
"volume": 277.8930998561453,
"volume_molar": 5.976826298451582,
"formula_full": "Li4 Mn3 Fe2 Cu3 O16",
"formula_reduced": "Li4Mn3Fe2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -188.88118713,
"energy_per_atom": -6.745756683214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.37318713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.2791934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.448000Z",
"spacegroup": 8
},
{
"id": "mp-9197",
"created_at": "2022-09-04T14:48:26.307288Z",
"structure_string": "Li6 As2 O8\n1.0\n5.051517 0.000000 0.000000\n0.000000 5.469925 0.000000\n0.000000 0.000000 6.365529\nLi As O\n6 2 8\ndirect\n0.004626 0.163364 0.500000 Li\n0.504626 0.836636 0.000000 Li\n0.004407 0.670039 0.247758 Li\n0.504407 0.329961 0.252242 Li\n0.504407 0.329961 0.747758 Li\n0.004407 0.670039 0.752242 Li\n0.497609 0.828608 0.500000 As\n0.997609 0.171392 0.000000 As\n0.656005 0.176432 0.000000 O\n0.156005 0.823568 0.500000 O\n0.109542 0.320501 0.222229 O\n0.609542 0.679499 0.277771 O\n0.609542 0.679499 0.722229 O\n0.109542 0.320501 0.777771 O\n0.107061 0.872560 0.000000 O\n0.607061 0.127440 0.500000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"As",
"O"
],
"chemical_system": "As-Li-O",
"density": 3.016206440302241,
"density_atomic": 0.09096666880008278,
"volume": 175.8885997591399,
"volume_molar": 6.620161911430267,
"formula_full": "Li6 As2 O8",
"formula_reduced": "Li3AsO4",
"formula_anonymous": "AB3C4",
"energy": -96.68200578,
"energy_per_atom": -6.04262536125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.18600578,
"band_gap": 4.07,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.357000Z",
"spacegroup": 31
},
{
"id": "mp-752727",
"created_at": "2022-09-04T14:48:26.306444Z",
"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n5.338075 0.000000 0.000000\n-0.466041 5.467549 0.000000\n-2.430728 -2.571617 6.906944\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.090168 0.430990 0.854747 Li\n0.016982 0.583108 0.511940 Li\n0.085109 0.069684 0.384709 Li\n0.842663 0.506697 0.129164 Li\n0.996767 0.987459 0.987428 Cr\n0.511695 0.503669 0.502830 Cr\n0.570447 0.871862 0.242764 P\n0.430449 0.126868 0.758172 P\n0.258977 0.792323 0.135848 O\n0.658309 0.151999 0.389545 O\n0.670287 0.672324 0.344661 O\n0.730424 0.838578 0.102014 O\n0.285216 0.160224 0.905489 O\n0.333585 0.318072 0.648093 O\n0.347032 0.848408 0.605477 O\n0.741622 0.211578 0.871078 O\n0.914865 0.629405 0.725510 F\n0.084517 0.361701 0.288494 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P",
"density": 2.9629279457295716,
"density_atomic": 0.08929131420893066,
"volume": 201.58735661435355,
"volume_molar": 6.744374649821968,
"formula_full": "Li4 Cr2 P2 O8 F2",
"formula_reduced": "Li2CrPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -128.63154914,
"energy_per_atom": -7.146197174444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.21354914,
"band_gap": 2.0187,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.999561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:14.562000Z",
"spacegroup": 1
},
{
"id": "mp-8979",
"created_at": "2022-09-04T14:48:26.304619Z",
"structure_string": "Ta2 In2 O8\n1.0\n5.881887 0.000000 0.000000\n0.000000 4.888902 0.000000\n0.000000 0.120595 5.226356\nTa In O\n2 2 8\ndirect\n0.829039 0.000000 0.250000 Ta\n0.170961 0.000000 0.750000 Ta\n0.324411 0.500000 0.250000 In\n0.675589 0.500000 0.750000 In\n0.622347 0.740682 0.399792 O\n0.622347 0.259318 0.100208 O\n0.377653 0.259318 0.600208 O\n0.377653 0.740682 0.899792 O\n0.103602 0.786880 0.436088 O\n0.103602 0.213120 0.063912 O\n0.896398 0.213120 0.563912 O\n0.896398 0.786880 0.936088 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"In",
"O"
],
"chemical_system": "In-O-Ta",
"density": 7.950037389647976,
"density_atomic": 0.07984619932673781,
"volume": 150.28893173606076,
"volume_molar": 7.542175846538242,
"formula_full": "Ta2 In2 O8",
"formula_reduced": "TaInO4",
"formula_anonymous": "ABC4",
"energy": -102.54479362,
"energy_per_atom": -8.545399468333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.04879362,
"band_gap": 3.5727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:17.096000Z",
"spacegroup": 13
},
{
"id": "mp-1097057",
"created_at": "2022-09-04T14:48:26.297224Z",
"structure_string": "La12 Zr8 Cu28 O48\n1.0\n-6.849175 6.849175 6.356027\n6.849175 -6.849175 6.356027\n6.849175 6.849175 -6.356027\nLa Zr Cu O\n12 8 28 48\ndirect\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.750000 0.750000 0.000000 La\n0.250000 0.250000 0.000000 La\n0.875000 0.996891 0.621891 La\n0.875000 0.496891 0.121891 La\n0.746891 0.125000 0.121891 La\n0.503109 0.625000 0.378109 La\n0.375000 0.753109 0.878109 La\n0.375000 0.253109 0.378109 La\n0.246891 0.125000 0.621891 La\n0.003109 0.625000 0.878109 La\n0.625000 0.875000 0.750000 Zr\n0.625000 0.375000 0.250000 Zr\n0.625000 0.875000 0.250000 Zr\n0.125000 0.375000 0.250000 Zr\n0.125000 0.375000 0.750000 Zr\n0.125000 0.875000 0.250000 Zr\n0.125000 0.875000 0.750000 Zr\n0.625000 0.375000 0.750000 Zr\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.329396 0.829396 0.158791 Cu\n0.170604 0.329396 0.500000 Cu\n0.579396 0.579396 0.658791 Cu\n0.420604 0.079396 0.000000 Cu\n0.920604 0.920604 0.341209 Cu\n0.079396 0.420604 0.000000 Cu\n0.670604 0.170604 0.841209 Cu\n0.829396 0.670604 0.500000 Cu\n0.347381 0.594294 0.573640 Cu\n0.520653 0.094294 0.246913 Cu\n0.344294 0.597381 0.073640 Cu\n0.023741 0.097381 0.253087 Cu\n0.902619 0.155706 0.926360 Cu\n0.729347 0.655706 0.253087 Cu\n0.905706 0.152619 0.426360 Cu\n0.226259 0.652619 0.246913 Cu\n0.847381 0.273741 0.753087 Cu\n0.020653 0.773741 0.426360 Cu\n0.844294 0.770653 0.746913 Cu\n0.523741 0.270653 0.926360 Cu\n0.402619 0.476259 0.746913 Cu\n0.229347 0.976259 0.073640 Cu\n0.405706 0.979347 0.753087 Cu\n0.726259 0.479347 0.573640 Cu\n0.716126 0.053109 0.708275 O\n0.844834 0.553109 0.336983 O\n0.803109 0.966126 0.208275 O\n0.257851 0.466126 0.163017 O\n0.533874 0.696891 0.791725 O\n0.405166 0.196891 0.163017 O\n0.446891 0.783874 0.291725 O\n0.992149 0.283874 0.336983 O\n0.216126 0.507851 0.663017 O\n0.344834 0.007851 0.291725 O\n0.303109 0.094834 0.836983 O\n0.757851 0.594834 0.791725 O\n0.033874 0.242149 0.836983 O\n0.905166 0.742149 0.208275 O\n0.946891 0.655166 0.663017 O\n0.492149 0.155166 0.708275 O\n0.298844 0.350212 0.832811 O\n0.017402 0.850212 0.051368 O\n0.100212 0.548844 0.332811 O\n0.716033 0.048844 0.448632 O\n0.951156 0.399788 0.667189 O\n0.232598 0.899788 0.448632 O\n0.149788 0.201156 0.167189 O\n0.533967 0.701156 0.051368 O\n0.798844 0.966033 0.948632 O\n0.517402 0.466033 0.167189 O\n0.600212 0.267402 0.551368 O\n0.216033 0.767402 0.667189 O\n0.451156 0.783967 0.551368 O\n0.732598 0.283967 0.332811 O\n0.649788 0.482598 0.948632 O\n0.033967 0.982598 0.832811 O\n0.049026 0.172980 0.585828 O\n0.087152 0.672980 0.123954 O\n0.922980 0.299026 0.085828 O\n0.713199 0.799026 0.376046 O\n0.200974 0.577020 0.914172 O\n0.162848 0.077020 0.376046 O\n0.327020 0.450974 0.414172 O\n0.536801 0.950974 0.123954 O\n0.549026 0.963199 0.876046 O\n0.587152 0.463199 0.414172 O\n0.422980 0.337152 0.623954 O\n0.213199 0.837152 0.914172 O\n0.700974 0.786801 0.623954 O\n0.662848 0.286801 0.085828 O\n0.827020 0.412848 0.876046 O\n0.036801 0.912848 0.585828 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"La",
"Zr",
"Cu",
"O"
],
"chemical_system": "Cu-La-O-Zr",
"density": 6.883320699449201,
"density_atomic": 0.08049130760889699,
"volume": 1192.6753689536133,
"volume_molar": 7.48172807585791,
"formula_full": "La12 Zr8 Cu28 O48",
"formula_reduced": "La3Zr2Cu7O12",
"formula_anonymous": "A2B3C7D12",
"energy": -695.39409024,
"energy_per_atom": -7.24368844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -662.41809024,
"band_gap": 1.1240000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.163000Z",
"spacegroup": 142
},
{
"id": "mp-1210858",
"created_at": "2022-09-04T14:48:26.296345Z",
"structure_string": "Pr12 Ni6 Pb1\n1.0\n-5.089090 5.089090 5.089090\n5.089090 -5.089090 5.089090\n5.089090 5.089090 -5.089090\nPr Ni Pb\n12 6 1\ndirect\n0.814533 0.690732 0.505265 Pr\n0.185467 0.309268 0.494735 Pr\n0.185467 0.690732 0.876199 Pr\n0.814533 0.309268 0.123801 Pr\n0.690732 0.505265 0.814533 Pr\n0.309268 0.494735 0.185467 Pr\n0.690732 0.876199 0.185467 Pr\n0.309268 0.123801 0.814533 Pr\n0.505265 0.814533 0.690732 Pr\n0.494735 0.185467 0.309268 Pr\n0.123801 0.814533 0.309268 Pr\n0.876199 0.185467 0.690732 Pr\n0.880213 0.380213 0.500000 Ni\n0.119787 0.619787 0.500000 Ni\n0.380213 0.500000 0.880213 Ni\n0.619787 0.500000 0.119787 Ni\n0.500000 0.880213 0.380213 Ni\n0.500000 0.119787 0.619787 Ni\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Pb"
],
"chemical_system": "Ni-Pb-Pr",
"density": 7.087611545645731,
"density_atomic": 0.036039040135224354,
"volume": 527.2060501253336,
"volume_molar": 16.710047596728288,
"formula_full": "Pr12 Ni6 Pb1",
"formula_reduced": "Pr12Ni6Pb",
"formula_anonymous": "AB6C12",
"energy": -100.82717148,
"energy_per_atom": -5.306693235789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.82717148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:25.878000Z",
"spacegroup": 204
}
]
}