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=-structure_string&page=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=3",
"results": [
{
"id": "mp-776386",
"created_at": "2022-09-04T14:40:40.674580Z",
"structure_string": "Zr8 O16\n1.0\n3.286836 0.000000 0.000000\n0.000000 5.048270 0.000000\n0.000000 0.000000 20.083978\nZr O\n8 16\ndirect\n0.250000 0.074913 0.569442 Zr\n0.750000 0.575789 0.689431 Zr\n0.250000 0.075789 0.810569 Zr\n0.750000 0.574913 0.930558 Zr\n0.250000 0.425087 0.069442 Zr\n0.750000 0.924211 0.189431 Zr\n0.250000 0.424211 0.310569 Zr\n0.750000 0.925087 0.430558 Zr\n0.750000 0.207225 0.512508 O\n0.250000 0.392891 0.637963 O\n0.750000 0.884025 0.619129 O\n0.750000 0.256082 0.760723 O\n0.250000 0.756082 0.739277 O\n0.250000 0.384025 0.880871 O\n0.750000 0.892891 0.862037 O\n0.250000 0.707225 0.987492 O\n0.750000 0.292775 0.012508 O\n0.250000 0.107109 0.137963 O\n0.750000 0.615975 0.119129 O\n0.750000 0.243918 0.260723 O\n0.250000 0.743918 0.239277 O\n0.250000 0.115975 0.380871 O\n0.750000 0.607109 0.362037 O\n0.250000 0.792775 0.487492 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 4.912016432077602,
"density_atomic": 0.07201797324754868,
"volume": 333.2501446202098,
"volume_molar": 8.361996996638585,
"formula_full": "Zr8 O16",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -236.95685502,
"energy_per_atom": -9.8732022925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.96485502,
"band_gap": 3.6171,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.596000Z",
"spacegroup": 62
},
{
"id": "mp-510040",
"created_at": "2022-09-04T14:45:12.932101Z",
"structure_string": "Zr8 Ni8 Sn4\n1.0\n7.111246 0.000000 0.000000\n0.000000 7.111246 0.000000\n0.000000 0.000000 6.853957\nZr Ni Sn\n8 8 4\ndirect\n0.183314 0.183314 0.000000 Zr\n0.683314 0.316686 0.500000 Zr\n0.316686 0.683314 0.500000 Zr\n0.816686 0.816686 0.000000 Zr\n0.654946 0.345054 0.000000 Zr\n0.845054 0.845054 0.500000 Zr\n0.154946 0.154946 0.500000 Zr\n0.345054 0.654946 0.000000 Zr\n0.374635 0.374635 0.284768 Ni\n0.874635 0.125365 0.784768 Ni\n0.125365 0.874635 0.784768 Ni\n0.625365 0.625365 0.284768 Ni\n0.125365 0.874635 0.215232 Ni\n0.874635 0.125365 0.215232 Ni\n0.374635 0.374635 0.715232 Ni\n0.625365 0.625365 0.715232 Ni\n0.500000 0.000000 0.250000 Sn\n0.500000 0.000000 0.750000 Sn\n0.000000 0.500000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Zr",
"density": 8.020810558862767,
"density_atomic": 0.0577028435324703,
"volume": 346.6033695331788,
"volume_molar": 10.436471396095492,
"formula_full": "Zr8 Ni8 Sn4",
"formula_reduced": "Zr2Ni2Sn",
"formula_anonymous": "AB2C2",
"energy": -142.16810649,
"energy_per_atom": -7.1084053245000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.16810649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.677000Z",
"spacegroup": 136
},
{
"id": "mp-1216773",
"created_at": "2022-09-04T14:48:30.884189Z",
"structure_string": "Zr8 Ni61 B18\n1.0\n3.760228 -6.512906 0.000000\n3.760228 6.512906 0.000000\n0.000000 0.000000 18.532538\nZr Ni B\n8 61 18\ndirect\n0.000000 0.000000 0.249220 Zr\n0.333333 0.666667 0.917295 Zr\n0.666667 0.333333 0.583320 Zr\n0.666667 0.333333 0.082705 Zr\n0.000000 0.000000 0.750780 Zr\n0.333333 0.666667 0.416680 Zr\n0.333333 0.666667 0.667938 Zr\n0.666667 0.333333 0.332062 Zr\n0.010033 0.676718 0.333077 Ni\n0.338405 0.338405 0.000000 Ni\n0.676718 0.010033 0.666923 Ni\n0.783235 0.566470 0.215939 Ni\n0.110931 0.221861 0.889629 Ni\n0.448284 0.896569 0.552187 Ni\n0.000000 0.338405 0.000000 Ni\n0.333315 0.010033 0.666923 Ni\n0.666685 0.676718 0.333077 Ni\n0.783235 0.216765 0.215939 Ni\n0.110931 0.889069 0.889629 Ni\n0.448284 0.551716 0.552187 Ni\n0.010033 0.333315 0.333077 Ni\n0.338405 0.000000 0.000000 Ni\n0.676718 0.666685 0.666923 Ni\n0.666685 0.989967 0.333077 Ni\n0.000000 0.661595 0.000000 Ni\n0.333315 0.323282 0.666923 Ni\n0.889069 0.110931 0.110371 Ni\n0.216765 0.783235 0.784061 Ni\n0.551716 0.448284 0.447813 Ni\n0.889069 0.778139 0.110371 Ni\n0.216765 0.433530 0.784061 Ni\n0.551716 0.103431 0.447813 Ni\n0.221861 0.110931 0.110371 Ni\n0.566470 0.783235 0.784061 Ni\n0.896569 0.448284 0.447813 Ni\n0.661595 0.661595 0.000000 Ni\n0.989967 0.323282 0.666923 Ni\n0.323282 0.989967 0.333077 Ni\n0.323282 0.333315 0.333077 Ni\n0.661595 0.000000 0.000000 Ni\n0.989967 0.666685 0.666923 Ni\n0.433530 0.216765 0.215939 Ni\n0.778139 0.889069 0.889629 Ni\n0.103431 0.551716 0.552187 Ni\n0.182182 0.364364 0.204135 Ni\n0.515162 0.030324 0.871476 Ni\n0.848790 0.697579 0.537886 Ni\n0.182182 0.817818 0.204135 Ni\n0.515162 0.484838 0.871476 Ni\n0.848790 0.151210 0.537886 Ni\n0.333333 0.666667 0.053071 Ni\n0.666667 0.333333 0.719678 Ni\n0.000000 0.000000 0.385928 Ni\n0.635636 0.817818 0.204135 Ni\n0.969676 0.484838 0.871476 Ni\n0.302421 0.151210 0.537886 Ni\n0.484838 0.969676 0.128524 Ni\n0.817818 0.635636 0.795865 Ni\n0.151210 0.302421 0.462114 Ni\n0.484838 0.515162 0.128524 Ni\n0.817818 0.182182 0.795865 Ni\n0.151210 0.848790 0.462114 Ni\n0.333333 0.666667 0.280322 Ni\n0.666667 0.333333 0.946929 Ni\n0.000000 0.000000 0.614072 Ni\n0.030324 0.515162 0.128524 Ni\n0.364364 0.182182 0.795865 Ni\n0.697579 0.848790 0.462114 Ni\n0.000000 0.000000 0.000000 Ni\n0.490616 0.509384 0.244593 B\n0.821228 0.178772 0.911032 B\n0.156833 0.843167 0.578108 B\n0.178772 0.357544 0.088968 B\n0.509384 0.018768 0.755407 B\n0.843167 0.686334 0.421892 B\n0.018768 0.509384 0.244593 B\n0.357544 0.178772 0.911032 B\n0.686334 0.843167 0.578108 B\n0.178772 0.821228 0.088968 B\n0.509384 0.490616 0.755407 B\n0.843167 0.156833 0.421892 B\n0.490616 0.981232 0.244593 B\n0.821228 0.642456 0.911032 B\n0.156833 0.313666 0.578108 B\n0.642456 0.821228 0.088968 B\n0.981232 0.490616 0.755407 B\n0.313666 0.156833 0.421892 B\n",
"nsites": 87,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"B"
],
"chemical_system": "B-Ni-Zr",
"density": 8.240619700202934,
"density_atomic": 0.09584409667853691,
"volume": 907.7241375835572,
"volume_molar": 6.283267273307802,
"formula_full": "Zr8 Ni61 B18",
"formula_reduced": "Zr8Ni61B18",
"formula_anonymous": "A8B18C61",
"energy": -576.5993077,
"energy_per_atom": -6.627578249425288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.5993077,
"band_gap": 0.0007000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.775000Z",
"spacegroup": 164
},
{
"id": "mp-1178617",
"created_at": "2022-09-04T14:41:54.893035Z",
"structure_string": "Zr8 Ni4 H18\n1.0\n5.615536 0.000000 0.000000\n1.464638 5.435829 0.000000\n1.188901 0.958337 8.747366\nZr Ni H\n8 4 18\ndirect\n0.748705 0.602418 0.920062 Zr\n0.251295 0.397582 0.079938 Zr\n0.746505 0.925848 0.579412 Zr\n0.253495 0.074152 0.420588 Zr\n0.178656 0.983384 0.833468 Zr\n0.821344 0.016616 0.166532 Zr\n0.333658 0.503560 0.661586 Zr\n0.666342 0.496440 0.338414 Zr\n0.350446 0.850736 0.150548 Ni\n0.649554 0.149264 0.849452 Ni\n0.128102 0.626096 0.372698 Ni\n0.871898 0.373904 0.627302 Ni\n0.650347 0.748137 0.142910 H\n0.349653 0.251863 0.857090 H\n0.501503 0.747774 0.501567 H\n0.498497 0.252226 0.498433 H\n0.836207 0.771447 0.364358 H\n0.163793 0.228553 0.635642 H\n0.872072 0.384139 0.123058 H\n0.127928 0.615861 0.876942 H\n0.506682 0.759147 0.749402 H\n0.493318 0.240853 0.250598 H\n0.621267 0.289978 0.003183 H\n0.378733 0.710022 0.996817 H\n0.152591 0.070170 0.057976 H\n0.847409 0.929830 0.942024 H\n0.121380 0.872041 0.620611 H\n0.878620 0.127959 0.379389 H\n0.076610 0.400230 0.298973 H\n0.923390 0.599770 0.701027 H\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"H"
],
"chemical_system": "H-Ni-Zr",
"density": 6.11138323544641,
"density_atomic": 0.11235359014150312,
"volume": 267.01416449814076,
"volume_molar": 5.359989611738661,
"formula_full": "Zr8 Ni4 H18",
"formula_reduced": "Zr4Ni2H9",
"formula_anonymous": "A2B4C9",
"energy": -169.18288757000002,
"energy_per_atom": -5.639429585666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.96088757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.736000Z",
"spacegroup": 2
},
{
"id": "mp-1103567",
"created_at": "2022-09-04T14:44:52.327253Z",
"structure_string": "Zr8 Ni2 P2\n1.0\n6.482559 0.000000 0.000000\n0.000000 6.482559 0.000000\n0.000000 0.000000 5.355384\nZr Ni P\n8 2 2\ndirect\n0.161460 0.661607 0.500000 Zr\n0.838540 0.338393 0.500000 Zr\n0.661607 0.838540 0.500000 Zr\n0.338393 0.161460 0.500000 Zr\n0.161460 0.338393 0.000000 Zr\n0.838540 0.661607 0.000000 Zr\n0.661607 0.161460 0.000000 Zr\n0.338393 0.838540 0.000000 Zr\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.500000 0.500000 0.250000 P\n0.500000 0.500000 0.750000 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"P"
],
"chemical_system": "Ni-P-Zr",
"density": 6.707949085006233,
"density_atomic": 0.05332092478023656,
"volume": 225.05236076565214,
"volume_molar": 11.294141624175486,
"formula_full": "Zr8 Ni2 P2",
"formula_reduced": "Zr4NiP",
"formula_anonymous": "ABC4",
"energy": -98.59879031,
"energy_per_atom": -8.216565859166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.59879031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.977000Z",
"spacegroup": 124
},
{
"id": "mp-1215801",
"created_at": "2022-09-04T14:41:27.374309Z",
"structure_string": "Zr8 Ni2 P12 O48\n1.0\n9.118519 0.000000 0.000000\n0.000000 8.972335 0.000000\n0.000000 8.842947 12.618158\nZr Ni P O\n8 2 12 48\ndirect\n0.721343 0.646301 0.104934 Zr\n0.278657 0.646301 0.604934 Zr\n0.806070 0.360571 0.885010 Zr\n0.193930 0.360571 0.385010 Zr\n0.722391 0.872512 0.381461 Zr\n0.277609 0.872512 0.881461 Zr\n0.777761 0.129604 0.623013 Zr\n0.222239 0.129604 0.123013 Zr\n0.531266 0.457156 0.324326 Ni\n0.468734 0.457156 0.824326 Ni\n0.374440 0.744946 0.352461 P\n0.625560 0.744946 0.852461 P\n0.134327 0.250047 0.645624 P\n0.865673 0.250047 0.145624 P\n0.500002 0.041545 0.994234 P\n0.499998 0.041545 0.494234 P\n0.001734 0.959761 0.007359 P\n0.998266 0.959761 0.507359 P\n0.353296 0.469898 0.146826 P\n0.646704 0.469898 0.646826 P\n0.153677 0.530299 0.858360 P\n0.846323 0.530299 0.358360 P\n0.535790 0.800901 0.331537 O\n0.464210 0.800901 0.831537 O\n0.969326 0.203822 0.664428 O\n0.030674 0.203822 0.164428 O\n0.613557 0.889457 0.057186 O\n0.386443 0.889457 0.557186 O\n0.892623 0.117558 0.936336 O\n0.107377 0.117558 0.436336 O\n0.270890 0.898203 0.273678 O\n0.729110 0.898203 0.773678 O\n0.228731 0.085141 0.726320 O\n0.771269 0.085141 0.226320 O\n0.315637 0.644147 0.039702 O\n0.684363 0.644147 0.539702 O\n0.206347 0.358491 0.962435 O\n0.793653 0.358491 0.462435 O\n0.581850 0.231980 0.926043 O\n0.418150 0.231980 0.426043 O\n0.913290 0.780457 0.071456 O\n0.086710 0.780457 0.571456 O\n0.246222 0.434292 0.234450 O\n0.753778 0.434292 0.734450 O\n0.269213 0.559936 0.772117 O\n0.730787 0.559936 0.272117 O\n0.329476 0.678951 0.466044 O\n0.670524 0.678951 0.966044 O\n0.173833 0.311554 0.531506 O\n0.826167 0.311554 0.031506 O\n0.510163 0.497447 0.181849 O\n0.489837 0.497447 0.681849 O\n0.999526 0.504153 0.827861 O\n0.000474 0.504153 0.327861 O\n0.355847 0.302948 0.142338 O\n0.644153 0.302948 0.642338 O\n0.153558 0.697622 0.860870 O\n0.846442 0.697622 0.360870 O\n0.417264 0.019720 0.915246 O\n0.582736 0.019720 0.415246 O\n0.082278 0.990592 0.082701 O\n0.917722 0.990592 0.582701 O\n0.359342 0.578836 0.343468 O\n0.640658 0.578836 0.843468 O\n0.169963 0.409037 0.654754 O\n0.830037 0.409037 0.154754 O\n0.395646 0.049416 0.069208 O\n0.604354 0.049416 0.569208 O\n0.105486 0.948999 0.933160 O\n0.894514 0.948999 0.433160 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Zr",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Zr",
"density": 3.195841130552853,
"density_atomic": 0.06780665038913983,
"volume": 1032.3471163709255,
"volume_molar": 8.881342354236876,
"formula_full": "Zr8 Ni2 P12 O48",
"formula_reduced": "Zr4Ni(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy": -598.18319881,
"energy_per_atom": -8.545474268714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.12519881,
"band_gap": 3.2858,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.028000Z",
"spacegroup": 7
},
{
"id": "mp-30260",
"created_at": "2022-09-04T14:47:41.331016Z",
"structure_string": "Zr8 Ni21\n1.0\n6.451191 0.000000 0.000000\n2.047430 7.818344 0.000000\n3.205601 1.400225 7.820073\nZr Ni\n8 21\ndirect\n0.433023 0.962348 0.752532 Zr\n0.566977 0.037652 0.247468 Zr\n0.752634 0.440290 0.392704 Zr\n0.247366 0.559710 0.607296 Zr\n0.751660 0.563456 0.966185 Zr\n0.248340 0.436544 0.033815 Zr\n0.930620 0.095562 0.685525 Zr\n0.069380 0.904438 0.314475 Zr\n0.000000 0.000000 0.000000 Ni\n0.098015 0.759424 0.847514 Ni\n0.901985 0.240576 0.152486 Ni\n0.286679 0.885357 0.529778 Ni\n0.713321 0.114643 0.470222 Ni\n0.515281 0.617308 0.755673 Ni\n0.484719 0.382692 0.244327 Ni\n0.515280 0.292195 0.725724 Ni\n0.099236 0.279763 0.845840 Ni\n0.900764 0.720237 0.154160 Ni\n0.119134 0.555177 0.348546 Ni\n0.880866 0.444823 0.651454 Ni\n0.136246 0.212733 0.342414 Ni\n0.863754 0.787267 0.657586 Ni\n0.303391 0.245305 0.541422 Ni\n0.696609 0.754695 0.458578 Ni\n0.316429 0.098852 0.035756 Ni\n0.683571 0.901148 0.964244 Ni\n0.317571 0.743840 0.048037 Ni\n0.682429 0.256160 0.951963 Ni\n0.484720 0.707805 0.274276 Ni\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 8.261536712417495,
"density_atomic": 0.07352457374931005,
"volume": 394.4259520480679,
"volume_molar": 8.19065035389819,
"formula_full": "Zr8 Ni21",
"formula_reduced": "Zr8Ni21",
"formula_anonymous": "A8B21",
"energy": -202.355881,
"energy_per_atom": -6.9777890000000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.355881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.506000Z",
"spacegroup": 2
},
{
"id": "mp-1207489",
"created_at": "2022-09-04T14:41:36.146910Z",
"structure_string": "Zr8 Ni2\n1.0\n-4.904774 -4.904774 0.000000\n-4.904774 0.000000 -4.904774\n0.000000 -4.904774 -4.904774\nZr Ni\n8 2\ndirect\n0.610076 0.610076 0.610076 Zr\n0.169771 0.610076 0.610076 Zr\n0.610076 0.169771 0.610076 Zr\n0.580229 0.139924 0.139924 Zr\n0.139924 0.139924 0.139924 Zr\n0.610076 0.610076 0.169771 Zr\n0.139924 0.580229 0.139924 Zr\n0.139924 0.139924 0.580229 Zr\n0.000000 0.000000 0.000000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 5.961247843081591,
"density_atomic": 0.04237532104048145,
"volume": 235.98641271524357,
"volume_molar": 14.211433948186507,
"formula_full": "Zr8 Ni2",
"formula_reduced": "Zr4Ni",
"formula_anonymous": "AB4",
"energy": -75.44189697,
"energy_per_atom": -7.544189697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.44189697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.020000Z",
"spacegroup": 227
},
{
"id": "mp-541909",
"created_at": "2022-09-04T14:48:09.664733Z",
"structure_string": "Zr8 Ni12 P12\n1.0\n3.629168 0.000000 0.000000\n0.000000 10.060288 0.000000\n0.000000 0.000000 12.364157\nZr Ni P\n8 12 12\ndirect\n0.250000 0.074598 0.208986 Zr\n0.750000 0.925402 0.791014 Zr\n0.750000 0.574598 0.291014 Zr\n0.250000 0.425402 0.708986 Zr\n0.250000 0.162804 0.495237 Zr\n0.750000 0.837196 0.504763 Zr\n0.750000 0.662804 0.004763 Zr\n0.250000 0.337196 0.995237 Zr\n0.250000 0.726372 0.665425 Ni\n0.750000 0.273628 0.334575 Ni\n0.750000 0.226372 0.834575 Ni\n0.250000 0.773628 0.165425 Ni\n0.250000 0.364858 0.217641 Ni\n0.750000 0.635142 0.782359 Ni\n0.750000 0.864858 0.282359 Ni\n0.250000 0.135142 0.717641 Ni\n0.250000 0.596069 0.484022 Ni\n0.750000 0.403931 0.515978 Ni\n0.750000 0.096069 0.015978 Ni\n0.250000 0.903931 0.984022 Ni\n0.250000 0.946253 0.628559 P\n0.750000 0.053747 0.371441 P\n0.750000 0.446253 0.871441 P\n0.250000 0.553747 0.128559 P\n0.250000 0.397534 0.398080 P\n0.750000 0.602466 0.601920 P\n0.750000 0.897534 0.101920 P\n0.250000 0.102466 0.898080 P\n0.250000 0.762934 0.354861 P\n0.750000 0.237066 0.645139 P\n0.750000 0.262934 0.145139 P\n0.250000 0.737066 0.854861 P\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"P"
],
"chemical_system": "Ni-P-Zr",
"density": 6.6425717493069785,
"density_atomic": 0.07088722585729128,
"volume": 451.4212485112868,
"volume_molar": 8.495382189343468,
"formula_full": "Zr8 Ni12 P12",
"formula_reduced": "Zr2(NiP)3",
"formula_anonymous": "A2B3C3",
"energy": -236.24779292,
"energy_per_atom": -7.38274352875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.24779292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.873000Z",
"spacegroup": 62
},
{
"id": "mp-1105702",
"created_at": "2022-09-04T14:40:00.720544Z",
"structure_string": "Zr8 Nb2 Ga6\n1.0\n-5.413899 5.413899 2.670340\n5.413899 -5.413899 2.670340\n5.413899 5.413899 -2.670340\nZr Nb Ga\n8 2 6\ndirect\n0.719856 0.581212 0.301068 Zr\n0.280144 0.418788 0.698932 Zr\n0.780144 0.081212 0.861357 Zr\n0.219856 0.918788 0.138643 Zr\n0.581212 0.280144 0.861357 Zr\n0.418788 0.719856 0.138643 Zr\n0.081212 0.219856 0.301068 Zr\n0.918788 0.780144 0.698932 Zr\n0.750000 0.250000 0.500000 Nb\n0.250000 0.750000 0.500000 Nb\n0.158409 0.658409 0.816818 Ga\n0.841591 0.341591 0.183182 Ga\n0.341591 0.158409 0.500000 Ga\n0.658409 0.841591 0.500000 Ga\n0.250000 0.250000 0.000000 Ga\n0.750000 0.750000 0.000000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Nb",
"Ga"
],
"chemical_system": "Ga-Nb-Zr",
"density": 7.07521171857196,
"density_atomic": 0.05110614598277513,
"volume": 313.0738914531465,
"volume_molar": 11.783594016323807,
"formula_full": "Zr8 Nb2 Ga6",
"formula_reduced": "Zr4NbGa3",
"formula_anonymous": "AB3C4",
"energy": -114.83985687,
"energy_per_atom": -7.177491054375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.83985687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2487756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.935000Z",
"spacegroup": 140
},
{
"id": "mp-1215372",
"created_at": "2022-09-04T14:41:59.556328Z",
"structure_string": "Zr8 Nb2 Al6\n1.0\n0.000000 0.000000 5.331632\n-5.485129 5.456406 2.665815\n-5.493295 -5.464330 -2.665815\nZr Nb Al\n8 2 6\ndirect\n0.925133 0.294280 0.144547 Zr\n0.074867 0.705720 0.855453 Zr\n0.720013 0.702503 0.142529 Zr\n0.279987 0.297497 0.857471 Zr\n0.778489 0.140434 0.697411 Zr\n0.221511 0.859566 0.302589 Zr\n0.249804 0.500000 0.500000 Zr\n0.750196 0.500000 0.500000 Zr\n0.422964 0.864460 0.710387 Nb\n0.577036 0.135540 0.289613 Nb\n0.252189 0.000000 0.000000 Al\n0.747811 0.000000 0.000000 Al\n0.339680 0.493525 0.172884 Al\n0.660320 0.506475 0.827116 Al\n0.832638 0.833738 0.499015 Al\n0.167362 0.166262 0.500985 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Nb",
"Al"
],
"chemical_system": "Al-Nb-Zr",
"density": 5.598118798615595,
"density_atomic": 0.05006084068542005,
"volume": 319.6110928408742,
"volume_molar": 12.02964368465733,
"formula_full": "Zr8 Nb2 Al6",
"formula_reduced": "Zr4NbAl3",
"formula_anonymous": "AB3C4",
"energy": -116.29251577,
"energy_per_atom": -7.268282235625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.29251577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2720539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.073000Z",
"spacegroup": 12
},
{
"id": "mp-540755",
"created_at": "2022-09-04T14:45:18.195349Z",
"structure_string": "Zr8 Nb12 Ge16\n1.0\n6.874917 0.000000 0.000000\n0.000000 6.984673 0.000000\n0.000000 0.000000 13.535297\nZr Nb Ge\n8 12 16\ndirect\n0.848190 0.666064 0.123764 Zr\n0.348190 0.833936 0.376236 Zr\n0.651810 0.166064 0.876236 Zr\n0.151810 0.333936 0.623764 Zr\n0.151810 0.333936 0.876236 Zr\n0.651810 0.166064 0.623764 Zr\n0.348190 0.833936 0.123764 Zr\n0.848190 0.666064 0.376236 Zr\n0.020092 0.178461 0.090606 Nb\n0.520092 0.321539 0.409394 Nb\n0.479908 0.678461 0.909394 Nb\n0.979908 0.821539 0.590606 Nb\n0.979908 0.821539 0.909394 Nb\n0.479908 0.678461 0.590606 Nb\n0.520092 0.321539 0.090606 Nb\n0.020092 0.178461 0.409394 Nb\n0.674388 0.996187 0.250000 Nb\n0.174388 0.503813 0.250000 Nb\n0.825612 0.496187 0.750000 Nb\n0.325612 0.003813 0.750000 Nb\n0.819337 0.341134 0.250000 Ge\n0.319337 0.158866 0.250000 Ge\n0.680663 0.841134 0.750000 Ge\n0.180663 0.658866 0.750000 Ge\n0.044449 0.902785 0.250000 Ge\n0.544449 0.597215 0.250000 Ge\n0.455551 0.402785 0.750000 Ge\n0.955551 0.097215 0.750000 Ge\n0.803677 0.473543 0.957544 Ge\n0.303677 0.026457 0.542456 Ge\n0.696323 0.973543 0.042456 Ge\n0.196323 0.526457 0.457544 Ge\n0.196323 0.526457 0.042456 Ge\n0.696323 0.973543 0.457544 Ge\n0.303677 0.026457 0.957544 Ge\n0.803677 0.473543 0.542456 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zr",
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb-Zr",
"density": 7.682242128363575,
"density_atomic": 0.05538870010580651,
"volume": 649.9520647935561,
"volume_molar": 10.872507837331767,
"formula_full": "Zr8 Nb12 Ge16",
"formula_reduced": "Zr2Nb3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -282.76246678,
"energy_per_atom": -7.854512966111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.76246678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0631693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.816000Z",
"spacegroup": 62
}
]
}