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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10181",
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"results": [
{
"id": "mp-765507",
"created_at": "2022-09-04T14:41:17.543161Z",
"structure_string": "Li8 V4 O4 F12\n1.0\n6.020870 0.000032 0.000001\n0.000021 6.020839 -0.000005\n0.000001 -0.000007 8.533658\nLi V O F\n8 4 4 12\ndirect\n0.238360 0.257247 0.367835 Li\n0.257244 0.761641 0.117832 Li\n0.262047 0.509776 0.754009 Li\n0.490226 0.262049 0.004007 Li\n0.509773 0.737949 0.504007 Li\n0.737951 0.490226 0.254008 Li\n0.742757 0.238358 0.617833 Li\n0.761640 0.742752 0.867834 Li\n0.006146 0.249905 0.013961 V\n0.993853 0.750093 0.513959 V\n0.249911 0.993865 0.763945 V\n0.750091 0.006138 0.263949 V\n0.027106 0.763107 0.733532 O\n0.236907 0.027108 0.983520 O\n0.763093 0.972893 0.483523 O\n0.972897 0.236896 0.233534 O\n0.012965 0.252620 0.763878 F\n0.252612 0.987039 0.513877 F\n0.247827 0.488743 0.996951 F\n0.245222 0.526299 0.494851 F\n0.473719 0.245224 0.744848 F\n0.488740 0.752171 0.746947 F\n0.511259 0.247829 0.246947 F\n0.526284 0.754779 0.244849 F\n0.752172 0.511255 0.496950 F\n0.754778 0.473699 0.994852 F\n0.747388 0.012961 0.013879 F\n0.987033 0.747380 0.263878 F\n",
"nsites": 28,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.959128870752419,
"density_atomic": 0.09051207748510912,
"volume": 309.3509814157841,
"volume_molar": 6.653411265464272,
"formula_full": "Li8 V4 O4 F12",
"formula_reduced": "Li2VOF3",
"formula_anonymous": "ABC2D3",
"energy": -178.02667318000002,
"energy_per_atom": -6.358095470714287,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -162.93467318,
"band_gap": 2.3625000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9968131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.966000Z",
"spacegroup": 76
},
{
"id": "mp-1232163",
"created_at": "2022-09-04T14:41:17.547878Z",
"structure_string": "Dy2 Mg2 S6\n1.0\n5.719790 3.891563 0.000000\n-5.719790 3.891563 0.000000\n0.000000 3.416674 5.839199\nDy Mg S\n2 2 6\ndirect\n0.780876 0.780876 0.248791 Dy\n0.219124 0.219124 0.751209 Dy\n0.338729 0.661271 0.000000 Mg\n0.661271 0.338729 0.000000 Mg\n0.224846 0.921697 0.152861 S\n0.775154 0.078303 0.847139 S\n0.078303 0.775154 0.847139 S\n0.921697 0.224846 0.152861 S\n0.582674 0.582674 0.709299 S\n0.417326 0.417326 0.290701 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"Mg",
"S"
],
"chemical_system": "Dy-Mg-S",
"density": 3.6155810959664123,
"density_atomic": 0.038469148933973976,
"volume": 259.9485633842165,
"volume_molar": 15.654468390595339,
"formula_full": "Dy2 Mg2 S6",
"formula_reduced": "DyMgS3",
"formula_anonymous": "ABC3",
"energy": -52.79874477,
"energy_per_atom": -5.279874477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.78074477,
"band_gap": 0.2098999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.838000Z",
"spacegroup": 12
},
{
"id": "mp-1986763",
"created_at": "2022-09-04T14:41:17.551067Z",
"structure_string": "Li8 Si8 Ni4 O24\n1.0\n2.905286 4.765914 0.142112\n-2.897805 4.760947 -0.129580\n-0.313989 0.015578 18.800368\nLi Si Ni O\n8 8 4 24\ndirect\n0.604508 0.739859 0.441389 Li\n0.601931 0.739281 0.939999 Li\n0.260593 0.396174 0.191315 Li\n0.260387 0.396488 0.690681 Li\n0.739474 0.604324 0.309311 Li\n0.735716 0.603829 0.808994 Li\n0.397390 0.261622 0.059838 Li\n0.395122 0.263773 0.559191 Li\n0.140837 0.803135 0.316353 Si\n0.137517 0.801418 0.815911 Si\n0.196874 0.861458 0.065875 Si\n0.198894 0.860014 0.566421 Si\n0.806588 0.139354 0.433989 Si\n0.802917 0.139117 0.933480 Si\n0.861183 0.195634 0.183845 Si\n0.859862 0.195275 0.683380 Si\n0.251601 0.258505 0.876585 Ni\n0.740615 0.748453 0.626735 Ni\n0.256075 0.258063 0.376122 Ni\n0.744834 0.742200 0.124571 Ni\n0.887088 0.883433 0.375566 O\n0.884966 0.881286 0.875649 O\n0.115934 0.115676 0.124848 O\n0.118653 0.113334 0.625840 O\n0.000140 0.997672 0.249802 O\n0.992522 0.991802 0.748931 O\n0.002499 0.003637 0.999404 O\n0.008690 0.002575 0.499353 O\n0.373655 0.867382 0.349912 O\n0.369203 0.869056 0.848842 O\n0.134881 0.627202 0.099899 O\n0.130426 0.628670 0.599661 O\n0.864284 0.374946 0.399046 O\n0.859687 0.374393 0.898053 O\n0.627362 0.134010 0.149745 O\n0.624628 0.140771 0.647568 O\n0.233185 0.489444 0.294038 O\n0.232583 0.486702 0.794273 O\n0.509904 0.767739 0.043051 O\n0.513283 0.764759 0.544799 O\n0.494673 0.229909 0.457230 O\n0.491082 0.231997 0.956960 O\n0.770180 0.508786 0.206460 O\n0.767575 0.506842 0.707088 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.8701898087418845,
"density_atomic": 0.08459962119519628,
"volume": 520.0968914326345,
"volume_molar": 7.118401566013097,
"formula_full": "Li8 Si8 Ni4 O24",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
"energy": -315.79525902,
"energy_per_atom": -7.177164977727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.14325902,
"band_gap": 3.9213,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0001101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.168000Z",
"spacegroup": 9
},
{
"id": "mp-557993",
"created_at": "2022-09-04T14:41:17.566385Z",
"structure_string": "Bi4 O8\n1.0\n2.640809 6.276017 0.000000\n-2.640809 6.276017 0.000000\n0.000000 1.759621 5.397648\nBi O\n4 8\ndirect\n0.270894 0.729106 0.750000 Bi\n0.729106 0.270894 0.250000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.493318 0.321325 0.978316 O\n0.236420 0.114894 0.349877 O\n0.763580 0.885106 0.650123 O\n0.885106 0.763580 0.150123 O\n0.114894 0.236420 0.849877 O\n0.321325 0.493318 0.478316 O\n0.678675 0.506682 0.521684 O\n0.506682 0.678675 0.021684 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 8.946084365546868,
"density_atomic": 0.06706958026100564,
"volume": 178.91866854244827,
"volume_molar": 8.978945054620063,
"formula_full": "Bi4 O8",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
"energy": -72.6609948,
"energy_per_atom": -6.0550828999999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.1649948,
"band_gap": 1.1596000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.621000Z",
"spacegroup": 15
},
{
"id": "mp-1190683",
"created_at": "2022-09-04T14:41:17.567548Z",
"structure_string": "Cd2 Br12 N8\n1.0\n5.731893 -6.765154 0.000000\n5.731893 6.765154 0.000000\n-2.252785 0.000000 8.575947\nCd Br N\n2 12 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.392803 0.370468 0.846306 Br\n0.846306 0.392803 0.370468 Br\n0.370468 0.846306 0.392803 Br\n0.346306 0.870468 0.892803 Br\n0.892803 0.346306 0.870468 Br\n0.870468 0.892803 0.346306 Br\n0.607197 0.629532 0.153694 Br\n0.153694 0.607197 0.629532 Br\n0.629532 0.153694 0.607197 Br\n0.653694 0.129532 0.107197 Br\n0.107197 0.653694 0.129532 Br\n0.129532 0.107197 0.653694 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.658604 0.841396 0.250000 N\n0.250000 0.658604 0.841396 N\n0.841396 0.250000 0.658604 N\n0.750000 0.341396 0.158604 N\n0.158604 0.750000 0.341396 N\n0.341396 0.158604 0.750000 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"Br",
"N"
],
"chemical_system": "Br-Cd-N",
"density": 3.234995050756469,
"density_atomic": 0.033077664273955254,
"volume": 665.1013752903465,
"volume_molar": 18.206064098491147,
"formula_full": "Cd2 Br12 N8",
"formula_reduced": "Cd(Br3N2)2",
"formula_anonymous": "AB4C6",
"energy": -65.70868272999999,
"energy_per_atom": -2.9867583059090905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.41268273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6565898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.297000Z",
"spacegroup": 167
},
{
"id": "mp-1096034",
"created_at": "2022-09-04T14:41:17.568276Z",
"structure_string": "Ta1 Ti1 Mo2\n1.0\n-4.586078 5.138675 7.498805\n4.586078 -5.138675 7.498805\n4.586078 5.138675 -7.498805\nTa Ti Mo\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ti\n0.000000 0.245468 0.245468 Mo\n0.000000 0.754532 0.754532 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Ti",
"Mo"
],
"chemical_system": "Mo-Ta-Ti",
"density": 0.9882610618975579,
"density_atomic": 0.005658682819653863,
"volume": 706.8782837778274,
"volume_molar": 106.42301312743254,
"formula_full": "Ta1 Ti1 Mo2",
"formula_reduced": "TaTiMo2",
"formula_anonymous": "ABC2",
"energy": -24.11341022,
"energy_per_atom": -6.028352555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.11341022,
"band_gap": 0.0148999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6358284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.785000Z",
"spacegroup": 71
},
{
"id": "mp-1247613",
"created_at": "2022-09-04T14:41:17.571278Z",
"structure_string": "Ca32 Mn28 Cr4 O88\n1.0\n10.853459 -0.031173 -0.084184\n-0.041456 15.516678 0.029834\n-0.081217 0.020366 10.849396\nCa Mn Cr O\n32 28 4 88\ndirect\n0.001738 0.106827 0.505177 Ca\n0.997174 0.111021 0.007886 Ca\n0.019683 0.628462 0.497810 Ca\n0.016382 0.629122 0.997105 Ca\n0.536826 0.126604 0.481793 Ca\n0.543245 0.127349 0.984608 Ca\n0.522306 0.624907 0.500502 Ca\n0.523689 0.624529 0.998184 Ca\n0.496920 0.390731 0.001595 Ca\n0.491398 0.391979 0.500609 Ca\n0.496264 0.857656 0.000017 Ca\n0.495461 0.858168 0.500476 Ca\n0.965737 0.386225 0.002051 Ca\n0.966645 0.387367 0.504241 Ca\n0.969201 0.872955 0.007789 Ca\n0.970892 0.873549 0.508538 Ca\n0.231710 0.394727 0.259113 Ca\n0.236318 0.398519 0.758068 Ca\n0.225408 0.873172 0.254004 Ca\n0.225758 0.872710 0.750532 Ca\n0.735475 0.387684 0.250494 Ca\n0.732609 0.386086 0.753840 Ca\n0.739984 0.862332 0.251386 Ca\n0.740378 0.862631 0.750532 Ca\n0.225148 0.115643 0.241222 Ca\n0.222941 0.110418 0.728647 Ca\n0.268919 0.630346 0.260698 Ca\n0.267999 0.630599 0.757489 Ca\n0.780707 0.115657 0.253141 Ca\n0.780659 0.122239 0.752879 Ca\n0.772353 0.625464 0.255849 Ca\n0.771294 0.625071 0.756671 Ca\n0.992578 0.994243 0.755580 Mn\n0.000969 0.502809 0.252383 Mn\n0.001185 0.502797 0.751129 Mn\n0.506177 0.986171 0.234372 Mn\n0.508131 0.986843 0.735116 Mn\n0.497841 0.504475 0.252567 Mn\n0.497879 0.503933 0.753624 Mn\n0.242708 0.996820 0.507150 Mn\n0.249154 0.510845 0.008530 Mn\n0.250036 0.503820 0.504313 Mn\n0.743785 0.997779 0.996709 Mn\n0.743447 0.998399 0.497270 Mn\n0.750185 0.503446 0.003734 Mn\n0.749133 0.503252 0.503276 Mn\n0.266202 0.243020 0.449763 Mn\n0.251392 0.754306 0.005516 Mn\n0.252031 0.751973 0.504764 Mn\n0.756025 0.249678 0.003861 Mn\n0.748434 0.251611 0.505468 Mn\n0.751172 0.747071 0.001782 Mn\n0.750999 0.746799 0.501667 Mn\n0.991668 0.255702 0.758705 Mn\n0.002521 0.750010 0.252351 Mn\n0.002351 0.749750 0.751018 Mn\n0.520983 0.255047 0.252470 Mn\n0.511313 0.253506 0.751264 Mn\n0.500006 0.746271 0.253289 Mn\n0.499926 0.746465 0.753817 Mn\n0.993056 0.993781 0.254242 Cr\n0.236419 0.995514 0.011439 Cr\n0.265209 0.231740 0.940053 Cr\n0.990560 0.254463 0.269172 Cr\n0.108622 0.778562 0.107068 O\n0.108479 0.776030 0.606344 O\n0.585052 0.258960 0.092008 O\n0.565119 0.256931 0.583046 O\n0.611265 0.763862 0.112600 O\n0.610747 0.764342 0.612426 O\n0.401232 0.192864 0.341307 O\n0.392141 0.181489 0.850793 O\n0.398163 0.728948 0.399678 O\n0.397787 0.729044 0.900293 O\n0.926523 0.236995 0.419082 O\n0.912839 0.237443 0.922276 O\n0.893561 0.728555 0.393200 O\n0.893367 0.730780 0.893376 O\n0.160815 0.251734 0.287429 O\n0.172530 0.247846 0.800577 O\n0.148732 0.734228 0.356168 O\n0.148451 0.736462 0.855700 O\n0.659405 0.222070 0.343898 O\n0.657002 0.226082 0.854292 O\n0.644367 0.725424 0.358729 O\n0.644234 0.725817 0.858900 O\n0.358390 0.775947 0.148820 O\n0.357382 0.773107 0.649465 O\n0.862934 0.276395 0.156912 O\n0.848350 0.275135 0.656285 O\n0.861042 0.769434 0.142675 O\n0.860389 0.769036 0.641740 O\n0.357838 0.482596 0.143873 O\n0.357486 0.485875 0.644271 O\n0.347459 0.999762 0.164445 O\n0.349865 0.996891 0.661607 O\n0.859126 0.481556 0.145617 O\n0.857844 0.480498 0.645398 O\n0.840447 0.977745 0.146562 O\n0.844421 0.979728 0.648489 O\n0.144393 0.011514 0.362097 O\n0.140500 0.016268 0.861920 O\n0.147754 0.521120 0.356086 O\n0.148531 0.518319 0.857878 O\n0.628965 0.028254 0.344276 O\n0.630781 0.030160 0.844274 O\n0.643261 0.520343 0.358014 O\n0.642470 0.518948 0.859251 O\n0.394958 0.519868 0.396794 O\n0.392206 0.515012 0.898735 O\n0.884633 0.015048 0.396570 O\n0.885327 0.016604 0.894686 O\n0.895319 0.520731 0.397080 O\n0.895266 0.517962 0.896496 O\n0.108446 0.475330 0.108001 O\n0.108908 0.477086 0.608365 O\n0.095813 0.980190 0.107639 O\n0.096968 0.982732 0.617157 O\n0.609980 0.485305 0.113276 O\n0.609407 0.483658 0.613570 O\n0.584556 0.992477 0.078126 O\n0.586400 0.991757 0.579439 O\n0.009692 0.381278 0.295192 O\n0.015125 0.377829 0.788200 O\n0.004260 0.870224 0.295512 O\n0.002195 0.873530 0.793055 O\n0.496927 0.376606 0.281040 O\n0.489346 0.376697 0.782459 O\n0.516134 0.869871 0.288899 O\n0.515899 0.870524 0.789149 O\n0.484855 0.626195 0.210879 O\n0.486241 0.626455 0.714377 O\n0.996479 0.127692 0.222733 O\n0.997668 0.130380 0.718458 O\n0.995014 0.625625 0.211387 O\n0.995442 0.625578 0.714309 O\n0.222933 0.137444 0.030894 O\n0.232693 0.129249 0.520647 O\n0.235310 0.634711 0.044070 O\n0.237468 0.629383 0.541544 O\n0.751233 0.124688 0.040315 O\n0.746861 0.126073 0.538302 O\n0.746726 0.624576 0.039248 O\n0.744449 0.624156 0.541408 O\n0.272830 0.364766 0.478395 O\n0.289491 0.332209 0.006044 O\n0.281820 0.881588 0.464487 O\n0.282008 0.883583 0.962411 O\n0.747711 0.376210 0.465825 O\n0.748163 0.375651 0.969965 O\n0.747138 0.873032 0.465676 O\n0.745400 0.873963 0.964448 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.032422842043693,
"density_atomic": 0.08319575971248969,
"volume": 1827.0161907924874,
"volume_molar": 7.238518862994326,
"formula_full": "Ca32 Mn28 Cr4 O88",
"formula_reduced": "Ca8Mn7CrO22",
"formula_anonymous": "AB7C8D22",
"energy": -1179.29118481,
"energy_per_atom": -7.758494636907895,
"energy_above_hull": null,
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"energy_uncorrected": -1064.13518481,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 108.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.971000Z",
"spacegroup": 1
},
{
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}