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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11554",
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"results": [
{
"id": "mp-676280",
"created_at": "2022-09-04T14:45:54.104213Z",
"structure_string": "Na8 Ta8 O24\n1.0\n6.592312 0.024746 3.723996\n2.198541 6.034852 3.763261\n0.064706 0.142987 14.784429\nNa Ta O\n8 8 24\ndirect\n0.011738 0.995705 0.476632 Na\n0.991468 0.521761 0.227827 Na\n0.529488 0.982664 0.237100 Na\n0.520650 0.495332 0.254187 Na\n0.029805 0.464062 0.772653 Na\n0.510709 0.485539 0.513856 Na\n0.487482 0.503995 0.752889 Na\n0.492512 0.541480 0.974130 Na\n0.995775 0.002259 0.998624 Ta\n0.000932 0.993072 0.246942 Ta\n0.498694 0.996869 0.005469 Ta\n0.483248 0.987571 0.487595 Ta\n0.998919 0.003967 0.746839 Ta\n0.597638 0.002963 0.699794 Ta\n0.999716 0.501980 0.003922 Ta\n0.983759 0.484934 0.485436 Ta\n0.066946 0.682460 0.038549 O\n0.062868 0.756042 0.386324 O\n0.682625 0.062134 0.043370 O\n0.297192 0.313970 0.452496 O\n0.316310 0.922810 0.179397 O\n0.044770 0.072513 0.845822 O\n0.703285 0.090484 0.346485 O\n0.683389 0.673441 0.051177 O\n0.058885 0.683572 0.848452 O\n0.632504 0.054083 0.554901 O\n0.953072 0.307399 0.173580 O\n0.378291 0.904540 0.428413 O\n0.405324 0.284733 0.709044 O\n0.308779 0.310193 0.979037 O\n0.283618 0.925091 0.645488 O\n0.925997 0.387727 0.413675 O\n0.928746 0.896071 0.179870 O\n0.681308 0.052636 0.851334 O\n0.683680 0.678360 0.533027 O\n0.942415 0.318210 0.644932 O\n0.562725 0.729622 0.794218 O\n0.292802 0.932392 0.992255 O\n0.928461 0.309148 0.981661 O\n0.899476 0.938218 0.667599 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Ta",
"O"
],
"chemical_system": "Na-O-Ta",
"density": 5.735240891882549,
"density_atomic": 0.06854607641998299,
"volume": 583.5490824437464,
"volume_molar": 8.785536787112713,
"formula_full": "Na8 Ta8 O24",
"formula_reduced": "NaTaO3",
"formula_anonymous": "ABC3",
"energy": -343.11398542,
"energy_per_atom": -8.5778496355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.62598542,
"band_gap": 3.4067,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.793000Z",
"spacegroup": 1
},
{
"id": "mp-1344597",
"created_at": "2022-09-04T14:45:54.116204Z",
"structure_string": "Li2 V1 Si7 O16\n1.0\n7.308476 0.000000 0.000000\n-1.952587 7.361232 0.000000\n-1.624741 -3.929116 6.322696\nLi V Si O\n2 1 7 16\ndirect\n0.632195 0.904437 0.336141 Li\n0.347949 0.848419 0.737284 Li\n0.131672 0.759025 0.404534 V\n0.158631 0.231636 0.210093 Si\n0.722527 0.348900 0.837294 Si\n0.704104 0.661057 0.171006 Si\n0.280974 0.670238 0.147820 Si\n0.296205 0.353832 0.837769 Si\n0.846603 0.246784 0.569077 Si\n0.848757 0.784756 0.800465 Si\n0.817602 0.783012 0.304167 O\n0.911368 0.242811 0.062650 O\n0.356053 0.771398 0.299299 O\n0.282157 0.253447 0.069661 O\n0.766944 0.413876 0.316184 O\n0.759027 0.604199 0.730340 O\n0.212742 0.023925 0.431192 O\n0.458820 0.694733 0.064382 O\n0.507406 0.267511 0.876711 O\n0.786880 0.012610 0.583506 O\n0.303092 0.599854 0.719245 O\n0.214055 0.427211 0.259248 O\n0.746060 0.760643 0.953098 O\n0.719901 0.276532 0.676618 O\n0.092860 0.269585 0.687382 O\n0.095414 0.789566 0.914836 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.5258426858212695,
"density_atomic": 0.07643525457045616,
"volume": 340.15717153180714,
"volume_molar": 7.878747567261568,
"formula_full": "Li2 V1 Si7 O16",
"formula_reduced": "Li2VSi7O16",
"formula_anonymous": "AB2C7D16",
"energy": -69.42313874,
"energy_per_atom": -2.670120720769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.28313873999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9958421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.015000Z",
"spacegroup": 1
},
{
"id": "mp-1218601",
"created_at": "2022-09-04T14:45:54.153115Z",
"structure_string": "Sr3 Ca1 Ni2 W2 O12\n1.0\n5.623330 -0.005066 -0.000326\n-0.005062 5.651136 -0.004817\n-0.005079 -0.006578 7.957696\nSr Ca Ni W O\n3 1 2 2 12\ndirect\n0.493754 0.971343 0.749128 Sr\n0.004211 0.475851 0.750030 Sr\n0.504127 0.025440 0.250810 Sr\n0.993871 0.538616 0.248428 Ca\n0.999964 0.001345 0.001260 Ni\n0.499745 0.498979 0.497968 Ni\n0.498627 0.499530 0.002993 W\n0.001465 0.999893 0.497464 W\n0.058743 0.969915 0.257566 O\n0.558748 0.502121 0.760854 O\n0.939763 0.017609 0.739282 O\n0.421187 0.494924 0.241917 O\n0.210168 0.728029 0.533114 O\n0.712017 0.769892 0.032759 O\n0.800169 0.277446 0.456676 O\n0.293099 0.225267 0.970637 O\n0.275536 0.207627 0.526157 O\n0.775494 0.296072 0.043337 O\n0.729083 0.787663 0.471514 O\n0.230228 0.712436 0.968108 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ni",
"W",
"O"
],
"chemical_system": "Ca-Ni-O-Sr-W",
"density": 6.435141613884276,
"density_atomic": 0.07908861944710274,
"volume": 252.88088399844565,
"volume_molar": 7.614421394759357,
"formula_full": "Sr3 Ca1 Ni2 W2 O12",
"formula_reduced": "Sr3CaNi2(WO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -155.78229496,
"energy_per_atom": -7.789114748,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.58029496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.516000Z",
"spacegroup": 1
},
{
"id": "mp-1177675",
"created_at": "2022-09-04T14:45:54.178055Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.681381 0.000000 0.000000\n4.174739 7.630914 0.000000\n4.019476 2.723569 14.369826\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.301684 0.430202 0.318166 Li\n0.183565 0.152876 0.555089 Li\n0.683712 0.650788 0.055491 Li\n0.173027 0.060404 0.187827 Li\n0.213206 0.852002 0.824694 Li\n0.711508 0.350828 0.325806 Li\n0.260814 0.576690 0.630737 Li\n0.759696 0.079173 0.130688 Li\n0.798601 0.932047 0.818819 Li\n0.671936 0.559149 0.689349 Li\n0.368638 0.194383 0.980329 Li\n0.865921 0.695537 0.481544 Li\n0.284044 0.783431 0.073822 Mn\n0.783657 0.283155 0.573757 Mn\n0.478808 0.962105 0.675382 Mn\n0.725020 0.215636 0.923426 Mn\n0.031455 0.535322 0.821445 V\n0.531868 0.038488 0.320791 V\n0.217736 0.719449 0.423833 V\n0.973857 0.463434 0.179249 V\n0.015550 0.217606 0.734372 P\n0.513485 0.720061 0.235242 P\n0.022388 0.231851 0.024509 P\n0.098322 0.166016 0.375127 P\n0.405212 0.329925 0.124408 P\n0.475510 0.279033 0.476792 P\n0.521678 0.735740 0.524348 P\n0.599099 0.658441 0.876554 P\n0.906387 0.828589 0.625211 P\n0.975664 0.780534 0.977263 P\n0.484479 0.274380 0.762638 P\n0.986229 0.779614 0.263547 P\n0.024300 0.602826 0.239224 O\n0.456159 0.781000 0.136475 O\n0.403423 0.632900 0.309716 O\n0.009409 0.209573 0.472572 O\n0.299025 0.452847 0.468670 O\n0.359589 0.521640 0.125426 O\n0.234930 0.300007 0.144509 O\n0.266668 0.199751 0.352073 O\n0.208180 0.068855 0.723528 O\n0.706111 0.569907 0.224569 O\n0.207002 0.068852 0.037326 O\n0.152502 0.972543 0.368318 O\n0.101188 0.865139 0.192835 O\n0.015572 0.759462 0.533723 O\n0.125162 0.811742 0.995156 O\n0.423839 0.144409 0.551531 O\n0.512099 0.259366 0.033919 O\n0.026608 0.711368 0.702073 O\n0.046395 0.723144 0.880104 O\n0.624553 0.310897 0.495618 O\n0.923874 0.646610 0.054492 O\n0.031348 0.723614 0.364160 O\n0.525804 0.213938 0.201508 O\n0.550002 0.223901 0.378576 O\n0.522981 0.096950 0.737266 O\n0.492816 0.887633 0.259267 O\n0.438644 0.811133 0.617475 O\n0.941823 0.307260 0.116350 O\n0.955337 0.283130 0.635691 O\n0.471591 0.772075 0.804396 O\n0.064041 0.366285 0.942145 O\n0.380369 0.687897 0.511102 O\n0.970262 0.284659 0.302117 O\n0.564908 0.868637 0.442378 O\n0.883585 0.181095 0.011904 O\n0.906516 0.127951 0.807374 O\n0.514425 0.702006 0.974329 O\n0.796262 0.955234 0.969107 O\n0.860130 0.019616 0.625371 O\n0.291425 0.419334 0.759116 O\n0.792705 0.921971 0.261075 O\n0.738813 0.795154 0.642753 O\n0.767794 0.693390 0.851896 O\n0.703522 0.571608 0.538341 O\n0.655018 0.462425 0.869975 O\n0.600152 0.360587 0.691562 O\n0.530597 0.215658 0.862253 O\n0.992784 0.385961 0.759403 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8720045093249174,
"density_atomic": 0.08403749567877097,
"volume": 951.9560209861073,
"volume_molar": 7.166016444634816,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.97864074,
"energy_per_atom": -7.5997330092499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.53064074,
"band_gap": 0.4595999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.023000Z",
"spacegroup": 1
},
{
"id": "mp-1075163",
"created_at": "2022-09-04T14:45:54.383817Z",
"structure_string": "Mg6 Si8\n1.0\n3.589098 0.000000 0.000000\n1.601766 7.640338 0.000000\n1.587550 3.354524 9.033149\nMg Si\n6 8\ndirect\n0.789674 0.108730 0.359397 Mg\n0.416968 0.082333 0.109438 Mg\n0.526957 0.273902 0.789796 Mg\n0.005142 0.750393 0.284179 Mg\n0.269614 0.624477 0.843897 Mg\n0.150554 0.185615 0.573151 Mg\n0.969222 0.546271 0.598822 Si\n0.379191 0.799027 0.533350 Si\n0.203505 0.414345 0.234630 Si\n0.576037 0.464243 0.430025 Si\n0.783211 0.396299 0.059941 Si\n0.631982 0.728217 0.051594 Si\n0.697439 0.921015 0.724822 Si\n0.100393 0.958577 0.906848 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4838001993032433,
"density_atomic": 0.05651854503507287,
"volume": 247.70630580302853,
"volume_molar": 10.655158862038876,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.10113188,
"energy_per_atom": -3.578652277142857,
"energy_above_hull": null,
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"energy_uncorrected": -50.66913188,
"band_gap": 0.0,
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"total_magnetization": 0.0004915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.428000Z",
"spacegroup": 1
},
{
"id": "mp-1247647",
"created_at": "2022-09-04T14:45:54.383857Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O88\n1.0\n10.922030 -0.027744 -0.104645\n-0.038092 15.774318 0.003729\n-0.102557 0.001830 10.888556\nSr Ca Ti Mn O\n4 28 8 24 88\ndirect\n0.988400 0.116928 0.512058 Sr\n0.501754 0.390906 0.001790 Sr\n0.243312 0.392988 0.247518 Sr\n0.223665 0.119927 0.226380 Sr\n0.980228 0.114722 0.012966 Ca\n0.011064 0.625894 0.495720 Ca\n0.012734 0.626723 0.996548 Ca\n0.546039 0.123877 0.483962 Ca\n0.545873 0.119509 0.983836 Ca\n0.523403 0.624851 0.499918 Ca\n0.523205 0.624828 0.001344 Ca\n0.497836 0.394452 0.504358 Ca\n0.498984 0.852764 0.997507 Ca\n0.497584 0.854122 0.498168 Ca\n0.965193 0.394381 0.000291 Ca\n0.961997 0.393136 0.498612 Ca\n0.966310 0.863213 0.007724 Ca\n0.965976 0.863820 0.509317 Ca\n0.236092 0.397683 0.736223 Ca\n0.231270 0.855642 0.259968 Ca\n0.231443 0.858387 0.758163 Ca\n0.736282 0.398906 0.256647 Ca\n0.730591 0.392621 0.751870 Ca\n0.727556 0.859221 0.247602 Ca\n0.728961 0.858949 0.747618 Ca\n0.223583 0.113854 0.736641 Ca\n0.269086 0.628309 0.258913 Ca\n0.270387 0.628716 0.759145 Ca\n0.770376 0.118079 0.247976 Ca\n0.776527 0.119862 0.754837 Ca\n0.768121 0.625138 0.253823 Ca\n0.769544 0.625302 0.756998 Ca\n0.988283 0.985265 0.260961 Ti\n0.988998 0.986532 0.761041 Ti\n0.233744 0.986447 0.007698 Ti\n0.232753 0.990973 0.513630 Ti\n0.264383 0.235043 0.932872 Ti\n0.271102 0.232840 0.450639 Ti\n0.974578 0.258681 0.271131 Ti\n0.986556 0.258777 0.774919 Ti\n0.003133 0.505417 0.246866 Mn\n0.002521 0.503817 0.748028 Mn\n0.502936 0.988788 0.229557 Mn\n0.505775 0.988275 0.735098 Mn\n0.498787 0.507405 0.252384 Mn\n0.496749 0.507307 0.750683 Mn\n0.249941 0.512073 0.000286 Mn\n0.248255 0.513235 0.504062 Mn\n0.745588 0.993560 0.993776 Mn\n0.739992 0.995077 0.492900 Mn\n0.750584 0.505756 0.001174 Mn\n0.749017 0.506446 0.504842 Mn\n0.250234 0.747673 0.007904 Mn\n0.249010 0.749402 0.507404 Mn\n0.748088 0.251643 0.005687 Mn\n0.744538 0.252594 0.507014 Mn\n0.751453 0.745328 0.000889 Mn\n0.750181 0.746156 0.500407 Mn\n0.000663 0.746680 0.250813 Mn\n0.001778 0.745950 0.750642 Mn\n0.522435 0.258446 0.254012 Mn\n0.515490 0.256476 0.752206 Mn\n0.498644 0.745455 0.254037 Mn\n0.498931 0.745493 0.753512 Mn\n0.107764 0.778282 0.110162 O\n0.110278 0.778501 0.607171 O\n0.586415 0.246833 0.087490 O\n0.584759 0.256200 0.584881 O\n0.609849 0.761812 0.112962 O\n0.611777 0.761224 0.610991 O\n0.397502 0.191013 0.354641 O\n0.396483 0.182076 0.854590 O\n0.395880 0.729597 0.401333 O\n0.393083 0.728699 0.904616 O\n0.905291 0.247924 0.419991 O\n0.918536 0.245128 0.925990 O\n0.897527 0.730794 0.393178 O\n0.894174 0.730972 0.896253 O\n0.156905 0.250540 0.328232 O\n0.173475 0.255922 0.790226 O\n0.149413 0.735804 0.354321 O\n0.148671 0.735125 0.855483 O\n0.661292 0.223085 0.356096 O\n0.664073 0.226884 0.853099 O\n0.644450 0.726790 0.357024 O\n0.644503 0.726773 0.859818 O\n0.355850 0.769650 0.149345 O\n0.355653 0.770705 0.646756 O\n0.843117 0.272068 0.161607 O\n0.859621 0.270497 0.660708 O\n0.859281 0.771308 0.144821 O\n0.860754 0.770341 0.643715 O\n0.361779 0.492423 0.137288 O\n0.355170 0.492265 0.642687 O\n0.364693 0.027565 0.108956 O\n0.354265 0.016619 0.637156 O\n0.862971 0.483941 0.141305 O\n0.859260 0.479814 0.643416 O\n0.858304 0.977210 0.143759 O\n0.857759 0.981687 0.646609 O\n0.146236 0.015235 0.364511 O\n0.158902 0.008808 0.857747 O\n0.145818 0.519744 0.354358 O\n0.151750 0.516683 0.848869 O\n0.631287 0.029986 0.346932 O\n0.640070 0.025788 0.847770 O\n0.641808 0.523950 0.363063 O\n0.641722 0.520651 0.857587 O\n0.388898 0.516207 0.399409 O\n0.393351 0.521061 0.894398 O\n0.884880 0.011634 0.389293 O\n0.893611 0.011074 0.896254 O\n0.889257 0.515819 0.394484 O\n0.897888 0.518599 0.889911 O\n0.111681 0.478703 0.098202 O\n0.108146 0.475011 0.600892 O\n0.108433 0.981197 0.115132 O\n0.104775 0.977839 0.613612 O\n0.616666 0.494427 0.120209 O\n0.608697 0.489592 0.614275 O\n0.602369 0.982728 0.082212 O\n0.595388 0.985655 0.580867 O\n0.007834 0.375238 0.278097 O\n0.012634 0.376958 0.787596 O\n0.007951 0.873857 0.295225 O\n0.007769 0.875052 0.794868 O\n0.500337 0.381960 0.279244 O\n0.493839 0.381084 0.771451 O\n0.504270 0.868513 0.283578 O\n0.505794 0.867637 0.784580 O\n0.484187 0.627098 0.215483 O\n0.486043 0.626483 0.712853 O\n0.991003 0.135897 0.226827 O\n0.001933 0.131981 0.740370 O\n0.993011 0.628796 0.212392 O\n0.993706 0.622566 0.711440 O\n0.186437 0.151939 0.013882 O\n0.217874 0.140503 0.534431 O\n0.228663 0.633203 0.043477 O\n0.228698 0.633755 0.543051 O\n0.758501 0.120096 0.032707 O\n0.752562 0.127726 0.540656 O\n0.750036 0.626341 0.037968 O\n0.750233 0.625110 0.541321 O\n0.300222 0.330642 0.529584 O\n0.290660 0.327866 0.022714 O\n0.279804 0.884871 0.469418 O\n0.277924 0.878929 0.973875 O\n0.743035 0.378437 0.472845 O\n0.746980 0.380450 0.970241 O\n0.748048 0.869422 0.463755 O\n0.749766 0.870129 0.961644 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.056276214046261,
"density_atomic": 0.08103286852201667,
"volume": 1875.7820471171092,
"volume_molar": 7.431726001855385,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O88",
"formula_reduced": "SrCa7Ti2Mn6O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1203.6212502,
"energy_per_atom": -7.918560856578948,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:05.279000Z",
"spacegroup": 1
},
{
"id": "mp-1233016",
"created_at": "2022-09-04T14:45:54.194556Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.046885 -5.654546 0.307623\n-5.534458 0.048148 0.014774\n0.002511 0.411913 -8.939256\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.424761 0.516970 0.788418 Sr\n0.994129 0.019809 0.235059 Sr\n0.893951 0.030277 0.831823 Pr\n0.474212 0.478939 0.248258 Pr\n0.215237 0.021991 0.593283 Mg\n0.967756 0.520204 0.044669 Fe\n0.611997 0.970987 0.460625 Fe\n0.048987 0.502697 0.483540 Ru\n0.459439 0.996128 0.008785 Ru\n0.046275 0.335301 0.682886 O\n0.464482 0.048587 0.773836 O\n0.037609 0.586204 0.254731 O\n0.500949 0.908723 0.236912 O\n0.261288 0.233202 0.421138 O\n0.729107 0.252892 0.039564 O\n0.700975 0.734530 0.984642 O\n0.355438 0.706565 0.518314 O\n0.902205 0.825810 0.580729 O\n0.178033 0.761230 0.959892 O\n0.219331 0.264361 0.034811 O\n0.763836 0.296498 0.418090 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 5.87482457640654,
"density_atomic": 0.07526055010308925,
"volume": 279.03064714827275,
"volume_molar": 8.001723016575196,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.91079529,
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"updated_at": "2021-11-28T01:37:15.673000Z",
"spacegroup": 1
},
{
"id": "mp-694929",
"created_at": "2022-09-04T14:45:54.261900Z",
"structure_string": "Sr2 La2 Ta4 N6 O6\n1.0\n5.723737 0.000000 0.000000\n0.110312 5.732152 0.000000\n0.006551 0.003218 8.232382\nSr La Ta N O\n2 2 4 6 6\ndirect\n0.003142 0.016505 0.752710 Sr\n0.506079 0.486216 0.257622 Sr\n0.500573 0.530283 0.758763 La\n0.006015 0.980492 0.253975 La\n0.996730 0.490487 0.012059 Ta\n0.007905 0.510354 0.512279 Ta\n0.496166 0.994533 0.509466 Ta\n0.509553 0.011341 0.009855 Ta\n0.926762 0.506689 0.744153 N\n0.776458 0.219674 0.019500 N\n0.545454 0.973288 0.745058 N\n0.428834 0.018803 0.244625 N\n0.231752 0.768866 0.515607 N\n0.045275 0.494662 0.244941 N\n0.787652 0.210935 0.464795 O\n0.719755 0.723873 0.029583 O\n0.729578 0.726066 0.461914 O\n0.277016 0.281760 0.956414 O\n0.284016 0.281187 0.536056 O\n0.221286 0.773987 0.970626 O\n",
"nsites": 20,
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"elements": [
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"N",
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],
"chemical_system": "La-N-O-Sr-Ta",
"density": 8.341945632877922,
"density_atomic": 0.0740469394977895,
"volume": 270.09894177458955,
"volume_molar": 8.132869232468112,
"formula_full": "Sr2 La2 Ta4 N6 O6",
"formula_reduced": "SrLaTa2(NO)3",
"formula_anonymous": "ABC2D3E3",
"energy": -189.69205538,
"energy_per_atom": -9.484602769,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:13.013000Z",
"spacegroup": 1
},
{
"id": "mp-766128",
"created_at": "2022-09-04T14:45:54.266849Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n6.697998 0.000000 0.000000\n-3.132530 -6.230483 0.000000\n-0.142883 0.048930 -7.971232\nLi Mn P O\n2 4 4 20\ndirect\n0.220637 0.272426 0.070522 Li\n0.703217 0.200101 0.569218 Li\n0.245569 0.995814 0.752606 Mn\n0.248923 0.498239 0.746790 Mn\n0.755344 0.503542 0.249331 Mn\n0.751451 0.000469 0.249061 Mn\n0.240540 0.754152 0.084254 P\n0.261875 0.244140 0.418851 P\n0.740483 0.754653 0.583909 P\n0.759904 0.246279 0.918116 P\n0.146670 0.877320 0.970750 O\n0.073054 0.638653 0.224114 O\n0.230113 0.741713 0.670075 O\n0.283934 0.585915 0.984284 O\n0.191451 0.390682 0.520228 O\n0.060741 0.084585 0.310971 O\n0.452923 0.922784 0.173682 O\n0.265279 0.255083 0.829911 O\n0.654188 0.887506 0.472247 O\n0.429983 0.369521 0.279118 O\n0.566098 0.632286 0.717714 O\n0.363144 0.128826 0.532753 O\n0.733668 0.744753 0.169553 O\n0.555186 0.080172 0.816744 O\n0.947319 0.920268 0.681121 O\n0.794576 0.596958 0.481485 O\n0.699578 0.399724 0.019278 O\n0.767849 0.257314 0.329104 O\n0.922959 0.361277 0.773062 O\n0.867245 0.135447 0.032049 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3820284938593876,
"density_atomic": 0.0901839133073253,
"volume": 332.65356203569416,
"volume_molar": 6.677621916314474,
"formula_full": "Li2 Mn4 P4 O20",
"formula_reduced": "LiMn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -226.69098404,
"energy_per_atom": -7.556366134666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -206.27898404,
"band_gap": 0.0504,
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"is_magnetic": true,
"total_magnetization": 9.9999925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.207000Z",
"spacegroup": 1
},
{
"id": "mp-1073459",
"created_at": "2022-09-04T14:45:54.290842Z",
"structure_string": "Mg4 Si8\n1.0\n4.565326 0.000000 0.000000\n2.240017 4.758222 0.000000\n2.109009 1.789281 9.246045\nMg Si\n4 8\ndirect\n0.112647 0.749716 0.118979 Mg\n0.381129 0.452847 0.874359 Mg\n0.620718 0.221923 0.612036 Mg\n0.190848 0.290220 0.391311 Mg\n0.673713 0.826073 0.921066 Si\n0.433461 0.098357 0.134992 Si\n0.899686 0.862609 0.414409 Si\n0.313654 0.829177 0.606909 Si\n0.819983 0.341470 0.123005 Si\n0.094911 0.085471 0.812274 Si\n0.909334 0.591671 0.671093 Si\n0.549585 0.650557 0.319348 Si\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.6613559991444595,
"density_atomic": 0.059745988039379395,
"volume": 200.85030633505696,
"volume_molar": 10.079573470323606,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -46.9409855,
"energy_per_atom": -3.9117487916666662,
"energy_above_hull": null,
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"energy_uncorrected": -47.5089855,
"band_gap": 0.0,
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"total_magnetization": 2.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.449000Z",
"spacegroup": 1
},
{
"id": "mp-531223",
"created_at": "2022-09-04T14:46:05.494955Z",
"structure_string": "La17 Mn18 O54\n1.0\n9.691940 0.000000 0.000000\n1.603481 9.588744 0.000000\n3.395800 1.059267 11.880711\nLa Mn O\n17 18 54\ndirect\n0.860810 0.220508 0.805911 La\n0.303300 0.110793 0.027919 La\n0.374443 0.215745 0.301679 La\n0.530091 0.555929 0.141673 La\n0.807251 0.106221 0.517369 La\n0.974725 0.443785 0.360594 La\n0.249945 0.999568 0.749275 La\n0.418300 0.333717 0.581322 La\n0.028158 0.556508 0.638474 La\n0.193296 0.890610 0.469364 La\n0.471311 0.444056 0.862084 La\n0.638854 0.779085 0.694391 La\n0.908448 0.324175 0.090155 La\n0.080679 0.666620 0.918222 La\n0.693358 0.891367 0.983121 La\n0.128111 0.784942 0.197636 La\n0.589833 0.676047 0.409940 La\n0.997926 0.999942 0.001840 Mn\n0.666233 0.332391 0.333373 Mn\n0.110587 0.222429 0.554645 Mn\n0.556392 0.110907 0.777961 Mn\n0.333926 0.666775 0.666447 Mn\n0.612768 0.222318 0.056126 Mn\n0.777956 0.555203 0.888255 Mn\n0.056689 0.110360 0.277013 Mn\n0.221557 0.444724 0.111631 Mn\n0.501407 0.000043 0.498361 Mn\n0.276325 0.555978 0.389165 Mn\n0.446399 0.888333 0.222954 Mn\n0.722296 0.443935 0.609672 Mn\n0.887911 0.779347 0.444152 Mn\n0.166101 0.333546 0.833341 Mn\n0.943292 0.888919 0.722991 Mn\n0.388798 0.777290 0.945573 Mn\n0.833730 0.667617 0.166623 Mn\n0.317014 0.141215 0.536989 O\n0.057919 0.047262 0.652578 O\n0.765467 0.029840 0.756208 O\n0.121619 0.314653 0.686696 O\n0.056631 0.174834 0.900202 O\n0.795649 0.091659 0.005862 O\n0.567399 0.204385 0.908145 O\n0.988110 0.474202 0.865751 O\n0.497887 0.063638 0.123302 O\n0.724900 0.381667 0.983252 O\n0.644475 0.264795 0.197231 O\n0.033705 0.094699 0.125511 O\n0.429381 0.366526 0.087962 O\n0.793096 0.645285 0.020009 O\n0.174440 0.272447 0.210945 O\n0.724216 0.506933 0.237242 O\n0.100883 0.132349 0.422349 O\n0.454048 0.419072 0.353939 O\n0.879844 0.250994 0.313471 O\n0.231229 0.542333 0.242376 O\n0.644112 0.788412 0.197331 O\n0.599186 0.173903 0.441388 O\n0.164044 0.397993 0.459133 O\n0.386451 0.715480 0.322188 O\n0.539572 0.019763 0.648953 O\n0.901048 0.299419 0.571887 O\n0.317523 0.574320 0.536153 O\n0.679462 0.431838 0.463645 O\n0.096355 0.692923 0.427084 O\n0.439834 0.973831 0.361171 O\n0.607601 0.288468 0.679637 O\n0.837565 0.599057 0.541937 O\n0.384940 0.840613 0.571450 O\n0.345333 0.192290 0.798392 O\n0.765365 0.462157 0.754960 O\n0.123127 0.747861 0.688753 O\n0.542773 0.585473 0.647221 O\n0.899503 0.866869 0.579343 O\n0.280587 0.492065 0.764623 O\n0.831456 0.728252 0.791362 O\n0.210736 0.352416 0.979271 O\n0.566936 0.635182 0.911484 O\n0.987908 0.909005 0.866436 O\n0.348366 0.759177 0.798284 O\n0.273385 0.616622 0.012345 O\n0.504752 0.936157 0.878298 O\n0.012463 0.517525 0.133894 O\n0.427865 0.797144 0.091496 O\n0.210288 0.917695 0.976661 O\n0.955543 0.811442 0.086244 O\n0.878086 0.684273 0.312705 O\n0.237031 0.973571 0.239596 O\n0.962601 0.947387 0.356506 O\n0.679087 0.852897 0.480899 O\n",
"nsites": 89,
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"elements": [
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],
"chemical_system": "La-Mn-O",
"density": 6.3380264356976985,
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"volume": 1104.11643023843,
"volume_molar": 7.470948941937691,
"formula_full": "La17 Mn18 O54",
"formula_reduced": "La17Mn18O54",
"formula_anonymous": "A17B18C54",
"energy": -777.96648353,
"energy_per_atom": -8.741196444157303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -710.84448353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 69.0018835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.177000Z",
"spacegroup": 1
},
{
"id": "mp-887457",
"created_at": "2022-09-04T14:45:56.961245Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n7.161384 0.000000 0.000000\n-1.810654 9.420759 0.000000\n-1.713327 -5.105290 7.993876\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.324671 0.790914 0.569875 Li\n0.674514 0.043227 0.819241 Li\n0.324861 0.290121 0.071134 Li\n0.674753 0.544018 0.317781 Li\n0.267961 0.256600 0.742260 Mn\n0.271585 0.756308 0.243520 V\n0.727575 0.494413 0.005675 V\n0.727974 0.991296 0.507623 V\n0.522851 0.707308 0.471717 P\n0.521488 0.208350 0.970610 P\n0.086840 0.239732 0.544873 P\n0.087731 0.738365 0.044674 P\n0.913674 0.868617 0.418540 P\n0.913920 0.362502 0.921331 P\n0.481842 0.580332 0.100029 P\n0.477984 0.082222 0.598650 P\n0.084333 0.057696 0.876083 O\n0.391882 0.369803 0.806636 O\n0.505053 0.887376 0.954749 O\n0.114686 0.686389 0.517820 O\n0.144891 0.135107 0.689099 O\n0.481316 0.407701 0.628379 O\n0.506454 0.883805 0.458401 O\n0.505940 0.385270 0.957251 O\n0.605044 0.913139 0.764944 O\n0.604619 0.405964 0.268857 O\n0.916534 0.493086 0.940652 O\n0.913608 0.997555 0.438713 O\n0.753304 0.652723 0.501011 O\n0.246695 0.059146 0.594553 O\n0.248845 0.561001 0.093505 O\n0.085281 0.556179 0.377693 O\n0.395407 0.869274 0.307466 O\n0.494032 0.394832 0.448897 O\n0.517277 0.955202 0.583171 O\n0.517555 0.452227 0.084304 O\n0.851073 0.585413 0.738773 O\n0.846706 0.090693 0.235582 O\n0.887132 0.664929 0.029819 O\n0.885879 0.168845 0.528012 O\n0.113742 0.171467 0.025139 O\n0.148587 0.637674 0.186879 O\n0.481673 0.909555 0.128476 O\n0.752225 0.150360 0.002027 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8674665704106803,
"density_atomic": 0.08158539371782252,
"volume": 539.3122223836017,
"volume_molar": 7.381395719960163,
"formula_full": "Li4 Mn1 V3 P8 O28",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -11.91161543,
"energy_per_atom": -0.2707185325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.14361543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5622026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.475000Z",
"spacegroup": 1
}
]
}