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=nelements&page=12141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12139",
"results": [
{
"id": "mp-1173587",
"created_at": "2022-09-04T14:42:55.674296Z",
"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n5.497811 6.436640 0.000000\n-5.497811 6.436640 0.000000\n0.000000 4.924411 8.593749\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.268404 0.438737 0.161453 Na\n0.561263 0.731596 0.838547 Na\n0.324786 0.918868 0.158349 Mn\n0.206666 0.793334 0.000000 Mn\n0.081132 0.675214 0.841651 Mn\n0.702195 0.297805 0.500000 Mn\n0.948493 0.338877 0.655946 Fe\n0.661123 0.051507 0.344054 Fe\n0.945290 0.054710 0.000000 Ag\n0.985357 0.014643 0.500000 Ag\n0.757121 0.625043 0.059844 P\n0.677658 0.322342 0.000000 P\n0.374957 0.242879 0.940156 P\n0.695280 0.698924 0.492458 P\n0.345461 0.654539 0.500000 P\n0.301076 0.304720 0.507542 P\n0.454869 0.089342 0.888601 O\n0.856891 0.347420 0.872902 O\n0.546262 0.363858 0.912514 O\n0.301276 0.174034 0.124808 O\n0.113189 0.919528 0.137161 O\n0.373708 0.725406 0.097623 O\n0.274594 0.626292 0.902377 O\n0.080472 0.886811 0.862839 O\n0.825966 0.698724 0.875192 O\n0.190411 0.305678 0.417254 O\n0.636142 0.453738 0.087486 O\n0.652580 0.143109 0.127098 O\n0.366639 0.824442 0.368122 O\n0.378695 0.500398 0.434832 O\n0.910658 0.545131 0.111399 O\n0.182033 0.277653 0.676161 O\n0.836577 0.181758 0.648407 O\n0.803648 0.530942 0.515481 O\n0.469058 0.196352 0.484519 O\n0.818242 0.163423 0.351593 O\n0.722347 0.817967 0.323839 O\n0.499602 0.621305 0.565168 O\n0.175558 0.633361 0.631878 O\n0.694322 0.809589 0.582746 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Fe",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Fe-Mn-Na-O-P",
"density": 3.175133618764354,
"density_atomic": 0.06576552706019533,
"volume": 608.2213857023896,
"volume_molar": 9.156986994855105,
"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
"formula_reduced": "NaMn2FeAg(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -289.83107223,
"energy_per_atom": -7.24577680575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.15907223,
"band_gap": 0.0689999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.975000Z",
"spacegroup": 5
},
{
"id": "mp-1234116",
"created_at": "2022-09-04T14:42:50.769055Z",
"structure_string": "K2 Mg1 Zn4 P4 H2 O16\n1.0\n-5.313700 0.066238 -1.075635\n3.076395 -8.548589 -1.122359\n0.032274 0.019588 9.612086\nK Mg Zn P H O\n2 1 4 4 2 16\ndirect\n0.405136 0.681687 0.689179 K\n0.594864 0.318313 0.310821 K\n0.500000 0.000000 0.500000 Mg\n0.216784 0.616233 0.229943 Zn\n0.783216 0.383767 0.770057 Zn\n0.689851 0.888089 0.111414 Zn\n0.310149 0.111911 0.888586 Zn\n0.086313 0.757974 0.948262 P\n0.913687 0.242026 0.051738 P\n0.842468 0.743998 0.390126 P\n0.157532 0.256002 0.609874 P\n0.969582 0.913779 0.600521 H\n0.030418 0.086221 0.399479 H\n0.976872 0.400323 0.152971 O\n0.023128 0.599677 0.847029 O\n0.291248 0.766111 0.096702 O\n0.708752 0.233889 0.903298 O\n0.752485 0.110983 0.120301 O\n0.247515 0.889017 0.879699 O\n0.826642 0.777288 0.975085 O\n0.173357 0.222712 0.024915 O\n0.570814 0.610477 0.326298 O\n0.429186 0.389523 0.673702 O\n0.872349 0.887653 0.315795 O\n0.127651 0.112347 0.684205 O\n0.074461 0.680515 0.392763 O\n0.925539 0.319485 0.607237 O\n0.851258 0.801609 0.556764 O\n0.148742 0.198391 0.443236 O\n",
"nsites": 29,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-P-Zn",
"density": 2.853216641342865,
"density_atomic": 0.06679164802610581,
"volume": 434.18602260967157,
"volume_molar": 9.01630808337926,
"formula_full": "K2 Mg1 Zn4 P4 H2 O16",
"formula_reduced": "K2MgZn4P4(HO8)2",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -180.81990608,
"energy_per_atom": -6.235169175172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.82790608,
"band_gap": 0.9413999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.126000Z",
"spacegroup": 2
},
{
"id": "mp-1233404",
"created_at": "2022-09-04T14:42:57.585642Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.808973 0.191764 0.310685\n0.195837 5.878604 0.022777\n0.426967 -0.009448 8.809484\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.547695 0.445478 0.758481 La\n0.000432 0.071415 0.274472 La\n0.210421 0.040399 0.916354 Mg\n0.969555 0.506675 0.466684 Co\n0.651885 0.011275 0.037475 Co\n0.013914 0.525119 0.003018 Sb\n0.466256 0.016580 0.491671 Sb\n0.470548 0.549954 0.241472 Pb\n0.930744 0.905254 0.680901 Pb\n0.603837 0.964649 0.272985 O\n0.164207 0.588586 0.792860 O\n0.382810 0.078341 0.716439 O\n0.894615 0.464895 0.221235 O\n0.193250 0.826164 0.457477 O\n0.716076 0.690084 0.950744 O\n0.742083 0.206487 0.519980 O\n0.303887 0.310712 0.028405 O\n0.265531 0.283484 0.427494 O\n0.883338 0.228041 0.931161 O\n0.654383 0.722583 0.553006 O\n0.160721 0.803408 0.074352 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"La",
"Mg",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Mg-O-Pb-Sb",
"density": 7.035509994303552,
"density_atomic": 0.07006448334778759,
"volume": 299.72389713857945,
"volume_molar": 8.595140465258508,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.72591236000002,
"energy_per_atom": -6.891710112380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.20591236,
"band_gap": 0.8036000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0021868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.451000Z",
"spacegroup": 1
},
{
"id": "mp-1199099",
"created_at": "2022-09-04T14:42:51.099428Z",
"structure_string": "Cu3 P4 H24 C6 N2 O16\n1.0\n7.359763 0.139573 -1.820350\n-2.892184 7.229105 -2.539164\n-0.031221 -0.100297 10.277815\nCu P H C N O\n3 4 24 6 2 16\ndirect\n0.500000 0.500000 0.000000 Cu\n0.631527 0.919742 0.938110 Cu\n0.368473 0.080258 0.061890 Cu\n0.453970 0.113622 0.763957 P\n0.546030 0.886378 0.236043 P\n0.896680 0.727503 0.865039 P\n0.103320 0.272497 0.134961 P\n0.774596 0.552953 0.230952 H\n0.225404 0.447047 0.769048 H\n0.762162 0.370136 0.099144 H\n0.237838 0.629864 0.900856 H\n0.030747 0.783223 0.445721 H\n0.969253 0.216777 0.554279 H\n0.839995 0.822818 0.389428 H\n0.160005 0.177182 0.610572 H\n0.697038 0.443986 0.784113 H\n0.302962 0.556014 0.215887 H\n0.792486 0.163757 0.790864 H\n0.207514 0.836243 0.209136 H\n0.637432 0.028327 0.603081 H\n0.362568 0.971673 0.396919 H\n0.854588 0.787558 0.641581 H\n0.145412 0.212442 0.358419 H\n0.967060 0.993353 0.806429 H\n0.032940 0.006647 0.193571 H\n0.517711 0.699293 0.520406 H\n0.482289 0.300707 0.479594 H\n0.500655 0.596614 0.649397 H\n0.499345 0.403386 0.350603 H\n0.360335 0.736613 0.622877 H\n0.639665 0.263387 0.377123 H\n0.655049 0.050620 0.717666 C\n0.344951 0.949380 0.282334 C\n0.851119 0.856875 0.751449 C\n0.148881 0.143125 0.248551 C\n0.498908 0.717704 0.626332 C\n0.501092 0.282296 0.373668 C\n0.661752 0.882537 0.741554 N\n0.338248 0.117463 0.258446 N\n0.442901 0.040218 0.886341 O\n0.557099 0.959782 0.113659 O\n0.685140 0.445205 0.135279 O\n0.314860 0.554795 0.864721 O\n0.890676 0.722001 0.391879 O\n0.109324 0.277999 0.608121 O\n0.268768 0.023920 0.631336 O\n0.731232 0.976080 0.368664 O\n0.529323 0.328015 0.829071 O\n0.470677 0.671985 0.170929 O\n0.781435 0.766191 0.969208 O\n0.218565 0.233809 0.030792 O\n0.113389 0.780969 0.937903 O\n0.886611 0.219031 0.062097 O\n0.802835 0.514561 0.757685 O\n0.197165 0.485439 0.242315 O\n",
"nsites": 55,
"nelements": 6,
"elements": [
"Cu",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.104680849299869,
"density_atomic": 0.10033334172851929,
"volume": 548.1727116078553,
"volume_molar": 6.002133145624346,
"formula_full": "Cu3 P4 H24 C6 N2 O16",
"formula_reduced": "Cu3P4H24C6(NO8)2",
"formula_anonymous": "A2B3C4D6E16F24",
"energy": -324.37088961,
"energy_per_atom": -5.897652538363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.65688961,
"band_gap": 0.8172,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0061369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.020000Z",
"spacegroup": 2
},
{
"id": "mp-534904",
"created_at": "2022-09-04T14:42:53.183819Z",
"structure_string": "Ba6 La6 Mg6 Ti3 W3 O36\n1.0\n5.689115 0.000000 0.000000\n-2.844555 4.927107 0.000000\n0.000126 -0.002547 27.861599\nBa La Mg Ti W O\n6 6 6 3 3 36\ndirect\n0.332832 0.666197 0.215175 Ba\n0.666674 0.333346 0.043237 Ba\n0.999948 0.999960 0.872047 Ba\n0.000052 0.000040 0.127953 Ba\n0.333326 0.666654 0.956763 Ba\n0.667168 0.333803 0.784825 Ba\n0.334676 0.668007 0.696549 La\n0.667059 0.333437 0.539329 La\n0.997626 0.997721 0.376108 La\n0.002374 0.002279 0.623892 La\n0.332941 0.666563 0.460671 La\n0.665324 0.331993 0.303451 La\n0.999366 0.999384 0.255223 Mg\n0.333426 0.666765 0.085875 Mg\n0.000634 0.000616 0.744777 Mg\n0.666574 0.333235 0.914125 Mg\n0.665973 0.332702 0.419867 Mg\n0.334027 0.667298 0.580133 Mg\n0.668247 0.334955 0.662718 Ti\n0.000000 0.000000 0.500000 Ti\n0.331753 0.665045 0.337282 Ti\n0.666588 0.333252 0.171545 W\n0.000000 0.000000 0.000000 W\n0.333412 0.666748 0.828455 W\n0.987757 0.494013 0.130780 O\n0.824822 0.650050 0.212793 O\n0.824879 0.174255 0.212695 O\n0.506405 0.494042 0.130736 O\n0.506337 0.012490 0.130684 O\n0.348842 0.174193 0.212628 O\n0.320943 0.160417 0.959282 O\n0.160454 0.320942 0.040740 O\n0.160398 0.839550 0.040740 O\n0.839602 0.160450 0.959260 O\n0.839546 0.679058 0.959260 O\n0.679057 0.839583 0.040718 O\n0.651158 0.825807 0.787372 O\n0.493663 0.987510 0.869316 O\n0.493595 0.505958 0.869264 O\n0.175121 0.825745 0.787305 O\n0.175178 0.349950 0.787207 O\n0.012243 0.505987 0.869220 O\n0.997856 0.499823 0.622689 O\n0.835553 0.669915 0.700106 O\n0.836045 0.166452 0.699899 O\n0.503174 0.499634 0.622605 O\n0.503212 0.005622 0.622404 O\n0.330995 0.166191 0.699801 O\n0.164077 0.328342 0.539423 O\n0.328578 0.164266 0.460798 O\n0.164164 0.835570 0.539277 O\n0.835836 0.164430 0.460723 O\n0.835923 0.671658 0.460577 O\n0.671422 0.835734 0.539202 O\n0.496788 0.994378 0.377596 O\n0.669005 0.833809 0.300199 O\n0.496826 0.500366 0.377395 O\n0.163955 0.833548 0.300101 O\n0.164447 0.330085 0.299894 O\n0.002144 0.500177 0.377311 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Ba",
"La",
"Mg",
"Ti",
"W",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti-W",
"density": 6.536661868991321,
"density_atomic": 0.07682605035560111,
"volume": 780.9850919353635,
"volume_molar": 7.838670258493833,
"formula_full": "Ba6 La6 Mg6 Ti3 W3 O36",
"formula_reduced": "Ba2La2Mg2TiWO12",
"formula_anonymous": "ABC2D2E2F12",
"energy": -487.15891506,
"energy_per_atom": -8.119315251,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.11291506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.098000Z",
"spacegroup": 164
},
{
"id": "mp-1173853",
"created_at": "2022-09-04T14:44:52.468259Z",
"structure_string": "Na3 Ca2 Mg10 Si16 O44 F4\n1.0\n7.765604 -0.033698 0.937889\n1.464813 6.756377 4.200857\n-0.033087 -0.335917 18.030310\nNa Ca Mg Si O F\n3 2 10 16 44 4\ndirect\n0.485938 0.245528 0.799691 Na\n0.714137 0.650699 0.385181 Na\n0.248697 0.411010 0.521378 Na\n0.357751 0.184672 0.255833 Ca\n0.537391 0.916634 0.717437 Ca\n0.155606 0.788250 0.960789 Mg\n0.832312 0.064063 0.560592 Mg\n0.953199 0.287913 0.180628 Mg\n0.012949 0.765502 0.283317 Mg\n0.126237 0.848131 0.426509 Mg\n0.431758 0.937316 0.999620 Mg\n0.608430 0.012532 0.158073 Mg\n0.563578 0.869020 0.515511 Mg\n0.095929 0.134584 0.748308 Mg\n0.971431 0.770795 0.784679 Mg\n0.650332 0.462380 0.243918 Si\n0.716801 0.459299 0.878217 Si\n0.728708 0.431953 0.045631 Si\n0.789345 0.846639 0.954473 Si\n0.622326 0.420026 0.601205 Si\n0.753068 0.025748 0.379687 Si\n0.905028 0.614645 0.628756 Si\n0.941655 0.714778 0.141201 Si\n0.108895 0.251191 0.901966 Si\n0.120173 0.260007 0.420568 Si\n0.160354 0.997086 0.628780 Si\n0.397890 0.696002 0.308174 Si\n0.197457 0.043815 0.115130 Si\n0.325825 0.565774 0.860123 Si\n0.290227 0.662974 0.151152 Si\n0.269102 0.660534 0.623783 Si\n0.797659 0.551694 0.168543 O\n0.250570 0.234965 0.121275 O\n0.758788 0.570680 0.578520 O\n0.912674 0.861247 0.372301 O\n0.352485 0.868559 0.587413 O\n0.064851 0.133191 0.527171 O\n0.728734 0.256944 0.141327 O\n0.066688 0.030361 0.198685 O\n0.523768 0.461253 0.842608 O\n0.744350 0.681260 0.820332 O\n0.671910 0.376481 0.978778 O\n0.181946 0.163337 0.998493 O\n0.945220 0.842381 0.884474 O\n0.825986 0.809297 0.198247 O\n0.972497 0.044560 0.681976 O\n0.769868 0.237103 0.294113 O\n0.473792 0.476000 0.198844 O\n0.606509 0.221252 0.685617 O\n0.584509 0.526060 0.317684 O\n0.773821 0.797374 0.637953 O\n0.898185 0.304442 0.880760 O\n0.433107 0.260907 0.113634 O\n0.673113 0.670541 0.001112 O\n0.403695 0.903855 0.117862 O\n0.105743 0.859365 0.117337 O\n0.150882 0.119559 0.378680 O\n0.088782 0.686038 0.561936 O\n0.476314 0.891817 0.266033 O\n0.435522 0.580580 0.563002 O\n0.127604 0.756774 0.680613 O\n0.298412 0.673305 0.396206 O\n0.988853 0.410234 0.707113 O\n0.262828 0.661602 0.255984 O\n0.916871 0.812326 0.031910 O\n0.327686 0.709956 0.048046 O\n0.121133 0.523252 0.178952 O\n0.206053 0.094896 0.868887 O\n0.287580 0.799525 0.804425 O\n0.766088 0.028971 0.469274 O\n0.563092 0.968140 0.389539 O\n0.279081 0.116248 0.647591 O\n0.996489 0.472065 0.379415 O\n0.627892 0.033939 0.923400 O\n0.174127 0.470185 0.847046 O\n0.295566 0.528209 0.957553 F\n0.321538 0.270748 0.436496 F\n0.948092 0.424698 0.036090 F\n0.685621 0.348727 0.526445 F\n",
"nsites": 79,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-Na-O-Si",
"density": 2.811790942740928,
"density_atomic": 0.08249758790832494,
"volume": 957.6037554914742,
"volume_molar": 7.299777984650988,
"formula_full": "Na3 Ca2 Mg10 Si16 O44 F4",
"formula_reduced": "Na3Ca2Mg10Si16(O11F)4",
"formula_anonymous": "A2B3C4D10E16F44",
"energy": -545.45932373,
"energy_per_atom": -6.90454840164557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -536.52732373,
"band_gap": 0.9215,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0009607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.215000Z",
"spacegroup": 1
},
{
"id": "mp-559586",
"created_at": "2022-09-04T14:42:49.936615Z",
"structure_string": "Ba4 Na8 Nd8 Si16 C4 O60\n1.0\n7.057606 0.000000 0.000000\n0.000000 13.612613 0.000000\n0.000000 0.000000 14.187093\nBa Na Nd Si C O\n4 8 8 16 4 60\ndirect\n0.410590 0.250000 0.140603 Ba\n0.910590 0.750000 0.359397 Ba\n0.089410 0.250000 0.640603 Ba\n0.589410 0.750000 0.859397 Ba\n0.763996 0.962776 0.470714 Na\n0.236004 0.037224 0.529286 Na\n0.263996 0.462776 0.029286 Na\n0.763996 0.537224 0.470714 Na\n0.736004 0.537224 0.970714 Na\n0.236004 0.462776 0.529286 Na\n0.263996 0.037224 0.029286 Na\n0.736004 0.962776 0.970714 Na\n0.881018 0.942812 0.712543 Nd\n0.381018 0.057188 0.787457 Nd\n0.118982 0.442812 0.287457 Nd\n0.618982 0.942812 0.212543 Nd\n0.618982 0.557188 0.212543 Nd\n0.381018 0.442812 0.787457 Nd\n0.118982 0.057188 0.287457 Nd\n0.881018 0.557188 0.712543 Nd\n0.118478 0.866556 0.149504 Si\n0.381522 0.866556 0.649504 Si\n0.619094 0.137144 0.574416 Si\n0.880906 0.137144 0.074416 Si\n0.380906 0.862856 0.425584 Si\n0.618478 0.366556 0.350496 Si\n0.381522 0.633444 0.649504 Si\n0.380906 0.637144 0.425584 Si\n0.881522 0.133444 0.850496 Si\n0.118478 0.633444 0.149504 Si\n0.119094 0.637144 0.925584 Si\n0.881522 0.366556 0.850496 Si\n0.119094 0.862856 0.925584 Si\n0.619094 0.362856 0.574416 Si\n0.618478 0.133444 0.350496 Si\n0.880906 0.362856 0.074416 Si\n0.879393 0.750000 0.598480 C\n0.620607 0.750000 0.098480 C\n0.379393 0.250000 0.901520 C\n0.120607 0.250000 0.401520 C\n0.051022 0.100413 0.778819 O\n0.948978 0.899587 0.221181 O\n0.556668 0.382798 0.461953 O\n0.868818 0.750000 0.690394 O\n0.614326 0.833281 0.054105 O\n0.207302 0.750000 0.918282 O\n0.551022 0.600413 0.721181 O\n0.576016 0.874772 0.366131 O\n0.576016 0.625228 0.366131 O\n0.631182 0.750000 0.190394 O\n0.385674 0.166719 0.945895 O\n0.293271 0.564078 0.899455 O\n0.948978 0.600413 0.221181 O\n0.448978 0.100413 0.278819 O\n0.293271 0.935922 0.899455 O\n0.707302 0.250000 0.581718 O\n0.885674 0.833281 0.554105 O\n0.292698 0.750000 0.418282 O\n0.706729 0.435922 0.100545 O\n0.131182 0.250000 0.309606 O\n0.204474 0.939232 0.672683 O\n0.943332 0.117202 0.961953 O\n0.204474 0.560768 0.672683 O\n0.795526 0.060768 0.327317 O\n0.076016 0.374772 0.133869 O\n0.114326 0.166719 0.445895 O\n0.169108 0.750000 0.168190 O\n0.423984 0.125228 0.633869 O\n0.051022 0.399587 0.778819 O\n0.368818 0.250000 0.809606 O\n0.614326 0.666719 0.054105 O\n0.669108 0.250000 0.331810 O\n0.923984 0.625228 0.866131 O\n0.206729 0.564078 0.399455 O\n0.114326 0.333281 0.445895 O\n0.295526 0.560768 0.172683 O\n0.295526 0.939232 0.172683 O\n0.793271 0.435922 0.600545 O\n0.206729 0.935922 0.399455 O\n0.385674 0.333281 0.945895 O\n0.706729 0.064078 0.100545 O\n0.330892 0.750000 0.668190 O\n0.056668 0.882798 0.038047 O\n0.551022 0.899587 0.721181 O\n0.443332 0.617202 0.538047 O\n0.943332 0.382798 0.961953 O\n0.793271 0.064078 0.600545 O\n0.056668 0.617202 0.038047 O\n0.795526 0.439232 0.327317 O\n0.076016 0.125228 0.133869 O\n0.556668 0.117202 0.461953 O\n0.443332 0.882798 0.538047 O\n0.830892 0.250000 0.831810 O\n0.923984 0.874772 0.866131 O\n0.423984 0.374772 0.633869 O\n0.885674 0.666719 0.554105 O\n0.704474 0.060768 0.827317 O\n0.704474 0.439232 0.827317 O\n0.792698 0.250000 0.081718 O\n0.448978 0.399587 0.278819 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Nd",
"Si",
"C",
"O"
],
"chemical_system": "Ba-C-Na-Nd-O-Si",
"density": 4.074673108829034,
"density_atomic": 0.0733681683191661,
"volume": 1362.9889131888935,
"volume_molar": 8.208111089542937,
"formula_full": "Ba4 Na8 Nd8 Si16 C4 O60",
"formula_reduced": "BaNa2Nd2Si4CO15",
"formula_anonymous": "ABC2D2E4F15",
"energy": -795.26954117,
"energy_per_atom": -7.952695411700001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -754.04954117,
"band_gap": 4.8248,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.232000Z",
"spacegroup": 62
},
{
"id": "mp-1238434",
"created_at": "2022-09-04T14:42:56.890635Z",
"structure_string": "K6 Ti2 Fe2 H8 S8 O38\n1.0\n8.888005 3.947108 0.000000\n-8.888005 3.947108 0.000000\n0.000000 0.840456 12.819706\nK Ti Fe H S O\n6 2 2 8 8 38\ndirect\n0.868836 0.129055 0.751149 K\n0.129055 0.868836 0.251149 K\n0.000639 0.499892 0.000040 K\n0.499892 0.000639 0.500040 K\n0.483039 0.514740 0.751138 K\n0.514740 0.483039 0.251138 K\n0.989192 0.760266 0.642646 Ti\n0.760266 0.989192 0.142646 Ti\n0.249332 0.010943 0.858730 Fe\n0.010943 0.249332 0.358730 Fe\n0.528305 0.144607 0.945577 H\n0.867980 0.474092 0.550236 H\n0.474092 0.867980 0.050236 H\n0.144607 0.528305 0.445577 H\n0.390824 0.159393 0.074156 H\n0.841196 0.611443 0.429014 H\n0.611443 0.841196 0.929014 H\n0.159393 0.390824 0.574156 H\n0.681717 0.320811 0.747858 S\n0.320811 0.681717 0.247858 S\n0.272638 0.726160 0.750499 S\n0.726160 0.272638 0.250499 S\n0.837139 0.703440 0.040123 S\n0.292771 0.157602 0.460449 S\n0.157602 0.292771 0.960449 S\n0.703440 0.837139 0.540123 S\n0.688006 0.536575 0.988170 O\n0.460948 0.302074 0.513463 O\n0.302074 0.460948 0.013463 O\n0.536575 0.688006 0.488170 O\n0.013042 0.841795 0.975114 O\n0.150762 0.980378 0.526428 O\n0.980378 0.150762 0.026428 O\n0.841795 0.013042 0.475114 O\n0.478949 0.223506 0.759573 O\n0.787713 0.528995 0.734572 O\n0.528995 0.787713 0.234572 O\n0.223506 0.478949 0.259573 O\n0.251353 0.800943 0.844751 O\n0.188038 0.745021 0.659049 O\n0.745021 0.188038 0.159049 O\n0.800943 0.251353 0.344751 O\n0.469595 0.834959 0.719589 O\n0.169814 0.528741 0.776195 O\n0.528741 0.169814 0.276195 O\n0.834959 0.469595 0.219589 O\n0.739238 0.287946 0.842789 O\n0.718067 0.263081 0.654172 O\n0.263081 0.718067 0.154172 O\n0.287946 0.739238 0.342789 O\n0.079207 0.910333 0.748347 O\n0.910333 0.079207 0.248347 O\n0.645915 0.807722 0.863916 O\n0.190305 0.353915 0.639358 O\n0.353915 0.190305 0.139358 O\n0.807722 0.645915 0.363916 O\n0.221122 0.211413 0.902938 O\n0.790087 0.777310 0.598467 O\n0.777310 0.790087 0.098467 O\n0.211413 0.221122 0.402938 O\n0.402055 0.084468 0.971688 O\n0.920442 0.600114 0.529808 O\n0.600114 0.920442 0.029808 O\n0.084468 0.402055 0.471688 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Ti",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-K-O-S-Ti",
"density": 2.4268500706813474,
"density_atomic": 0.07115224589801225,
"volume": 899.4796888314096,
"volume_molar": 8.463739526412105,
"formula_full": "K6 Ti2 Fe2 H8 S8 O38",
"formula_reduced": "K3TiFeH4S4O19",
"formula_anonymous": "ABC3D4E4F19",
"energy": -398.69813823,
"energy_per_atom": -6.22965840984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.08013823,
"band_gap": 0.5523,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9978331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.779000Z",
"spacegroup": 9
},
{
"id": "mp-1232383",
"created_at": "2022-09-04T14:42:53.191020Z",
"structure_string": "Hf2 Ta2 Ti2 B8 Mo2 C8\n1.0\n-5.733080 0.000000 0.000000\n2.866139 4.973222 0.000000\n-0.001762 -0.003658 -7.445026\nHf Ta Ti B Mo C\n2 2 2 8 2 8\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.335702 0.169837 0.748331 B\n0.332752 0.664674 0.747685 B\n0.830372 0.663262 0.752282 B\n0.833808 0.169039 0.751220 B\n0.166192 0.830961 0.248780 B\n0.169628 0.336738 0.247718 B\n0.667248 0.335326 0.252315 B\n0.664298 0.830163 0.251669 B\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.333482 0.167426 0.250926 C\n0.332359 0.666115 0.250290 C\n0.833144 0.666200 0.248531 C\n0.834727 0.168541 0.249475 C\n0.165273 0.831459 0.750525 C\n0.166856 0.333800 0.751469 C\n0.667641 0.333885 0.749710 C\n0.666518 0.832574 0.749074 C\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Hf",
"Ta",
"Ti",
"B",
"Mo",
"C"
],
"chemical_system": "B-C-Hf-Mo-Ta-Ti",
"density": 9.30169355234699,
"density_atomic": 0.11306265374718327,
"volume": 212.27168480996238,
"volume_molar": 5.326374855366448,
"formula_full": "Hf2 Ta2 Ti2 B8 Mo2 C8",
"formula_reduced": "HfTaTiB4MoC4",
"formula_anonymous": "ABCDE4F4",
"energy": -209.40675651,
"energy_per_atom": -8.72528152125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.40675651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.273000Z",
"spacegroup": 2
},
{
"id": "mp-1196639",
"created_at": "2022-09-04T14:42:49.462310Z",
"structure_string": "K8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.273435 0.000000\n-15.390547 0.000000 6.400160\n0.055363 0.000000 -17.304860\nK Si B P H C\n8 16 8 8 216 72\ndirect\n0.929903 0.932670 0.087488 K\n0.570097 0.432670 0.587488 K\n0.070097 0.067330 0.912512 K\n0.429903 0.567330 0.412512 K\n0.816530 0.761772 0.808910 K\n0.683470 0.261772 0.308910 K\n0.183470 0.238228 0.191090 K\n0.316530 0.738228 0.691090 K\n0.774633 0.941465 0.290238 Si\n0.725367 0.441465 0.790238 Si\n0.225367 0.058535 0.709762 Si\n0.274633 0.558535 0.209762 Si\n0.887803 0.771403 0.188236 Si\n0.612197 0.271403 0.688236 Si\n0.112197 0.228597 0.811764 Si\n0.387803 0.728597 0.311764 Si\n0.128598 0.631620 0.779170 Si\n0.371402 0.131620 0.279170 Si\n0.871402 0.368380 0.220830 Si\n0.628598 0.868380 0.720830 Si\n0.329036 0.626944 0.850716 Si\n0.170964 0.126944 0.350716 Si\n0.670964 0.373056 0.149284 Si\n0.829036 0.873056 0.649284 Si\n0.763696 0.812865 0.994804 B\n0.736304 0.312865 0.494804 B\n0.236304 0.187135 0.005196 B\n0.263696 0.687135 0.505196 B\n0.094333 0.861722 0.917192 B\n0.405667 0.361722 0.417192 B\n0.905667 0.138278 0.082808 B\n0.594333 0.638278 0.582808 B\n0.721475 0.824339 0.105561 P\n0.778525 0.324339 0.605561 P\n0.278525 0.175661 0.894439 P\n0.221475 0.675661 0.394439 P\n0.204835 0.793241 0.919261 P\n0.295165 0.293241 0.419261 P\n0.795165 0.206759 0.080739 P\n0.704835 0.706759 0.580739 P\n0.704185 0.669248 0.076969 H\n0.795815 0.169248 0.576969 H\n0.295815 0.330752 0.923031 H\n0.204185 0.830752 0.423031 H\n0.604373 0.711213 0.043214 H\n0.895627 0.211213 0.543214 H\n0.395627 0.288787 0.956786 H\n0.104373 0.788787 0.456786 H\n0.621175 0.733503 0.152462 H\n0.878825 0.233503 0.652462 H\n0.378825 0.266497 0.847538 H\n0.121175 0.766497 0.347538 H\n0.585743 0.906986 0.184836 H\n0.914257 0.406986 0.684836 H\n0.414257 0.093014 0.815164 H\n0.085743 0.593014 0.315164 H\n0.573581 0.872179 0.073966 H\n0.926419 0.372179 0.573966 H\n0.426419 0.127821 0.926034 H\n0.073581 0.627821 0.426034 H\n0.645212 0.963712 0.129752 H\n0.854788 0.463712 0.629752 H\n0.354788 0.036288 0.870248 H\n0.145212 0.536288 0.370248 H\n0.810816 0.075125 0.260200 H\n0.689184 0.575125 0.760200 H\n0.189184 0.924875 0.739800 H\n0.310816 0.424875 0.239800 H\n0.740896 0.099792 0.352052 H\n0.759104 0.599792 0.852052 H\n0.259104 0.900208 0.647948 H\n0.240896 0.400208 0.147948 H\n0.687639 0.053066 0.251004 H\n0.812361 0.553066 0.751004 H\n0.312361 0.946934 0.748996 H\n0.187639 0.446934 0.248996 H\n0.604622 0.908935 0.313108 H\n0.895378 0.408935 0.813108 H\n0.395377 0.091065 0.686892 H\n0.104622 0.591065 0.186892 H\n0.658874 0.977377 0.407661 H\n0.841126 0.477377 0.907661 H\n0.341126 0.022623 0.592339 H\n0.158874 0.522623 0.092339 H\n0.683745 0.864014 0.364551 H\n0.816255 0.364014 0.864551 H\n0.316255 0.135986 0.635449 H\n0.183745 0.635986 0.135449 H\n0.895028 0.908902 0.382598 H\n0.604972 0.408902 0.882598 H\n0.104972 0.091098 0.617402 H\n0.395028 0.591098 0.117402 H\n0.850887 0.016386 0.427030 H\n0.649113 0.516386 0.927030 H\n0.149113 0.983614 0.572970 H\n0.350887 0.483614 0.072970 H\n0.937669 0.989264 0.347699 H\n0.562331 0.489264 0.847699 H\n0.062331 0.010736 0.652301 H\n0.437669 0.510736 0.152301 H\n0.861867 0.766487 0.331647 H\n0.638133 0.266487 0.831647 H\n0.138133 0.233513 0.668353 H\n0.361867 0.733513 0.168353 H\n0.912386 0.668831 0.259886 H\n0.587614 0.168831 0.759886 H\n0.087614 0.331169 0.740114 H\n0.412386 0.831169 0.240114 H\n0.790663 0.688775 0.254658 H\n0.709337 0.188775 0.754658 H\n0.209337 0.311225 0.745342 H\n0.290663 0.811225 0.245342 H\n0.840104 0.633505 0.064926 H\n0.659896 0.133505 0.564926 H\n0.159896 0.366495 0.935074 H\n0.340104 0.866495 0.435074 H\n0.959240 0.634705 0.093108 H\n0.540760 0.134705 0.593108 H\n0.040760 0.365295 0.906892 H\n0.459240 0.865295 0.406892 H\n0.922115 0.694179 0.032874 H\n0.577885 0.194179 0.532874 H\n0.077885 0.305821 0.967126 H\n0.422115 0.805821 0.467126 H\n0.040847 0.839923 0.169361 H\n0.459153 0.339923 0.669361 H\n0.959153 0.160077 0.830639 H\n0.540847 0.660077 0.330639 H\n0.058232 0.759427 0.210145 H\n0.441768 0.259427 0.710145 H\n0.941768 0.240573 0.789855 H\n0.558232 0.740573 0.289855 H\n0.019695 0.864721 0.277246 H\n0.480305 0.364721 0.777246 H\n0.980305 0.135279 0.722754 H\n0.519695 0.635279 0.222754 H\n0.701382 0.775060 0.945622 H\n0.798618 0.275060 0.445622 H\n0.298618 0.224940 0.054378 H\n0.201382 0.724940 0.554378 H\n0.837569 0.772520 0.976917 H\n0.662431 0.272520 0.476917 H\n0.162431 0.227480 0.023083 H\n0.337569 0.727480 0.523083 H\n0.773048 0.886922 0.996418 H\n0.726952 0.386922 0.496418 H\n0.226952 0.113078 0.003582 H\n0.273048 0.613078 0.503582 H\n0.140325 0.742874 0.022881 H\n0.359675 0.242874 0.522881 H\n0.859675 0.257126 0.977119 H\n0.640325 0.757126 0.477119 H\n0.190194 0.849348 0.071797 H\n0.309806 0.349348 0.571797 H\n0.809806 0.150652 0.928203 H\n0.690194 0.650652 0.428203 H\n0.264015 0.755936 0.034919 H\n0.235985 0.255936 0.534919 H\n0.735985 0.244064 0.965081 H\n0.764015 0.744064 0.465081 H\n0.367918 0.845007 0.946939 H\n0.132082 0.345007 0.446939 H\n0.632082 0.154993 0.053061 H\n0.867918 0.654993 0.553061 H\n0.284371 0.930902 0.990429 H\n0.215629 0.430902 0.490429 H\n0.715629 0.069098 0.009571 H\n0.784371 0.569098 0.509571 H\n0.307132 0.887767 0.880822 H\n0.192868 0.387767 0.380822 H\n0.692868 0.112233 0.119178 H\n0.807132 0.612233 0.619178 H\n0.071001 0.564783 0.878116 H\n0.428999 0.064783 0.378116 H\n0.928999 0.435217 0.121884 H\n0.571001 0.935217 0.621884 H\n0.981917 0.563436 0.806236 H\n0.518083 0.063436 0.306236 H\n0.018083 0.436564 0.193764 H\n0.481917 0.936564 0.693764 H\n0.007724 0.661179 0.893288 H\n0.492276 0.161179 0.393288 H\n0.992276 0.338821 0.106712 H\n0.507724 0.838821 0.606712 H\n0.207704 0.533038 0.645357 H\n0.292296 0.033038 0.145357 H\n0.792296 0.466962 0.354643 H\n0.707704 0.966962 0.854643 H\n0.098015 0.492329 0.661286 H\n0.401985 0.992329 0.161286 H\n0.901985 0.507671 0.338714 H\n0.598015 0.007671 0.838714 H\n0.197901 0.478867 0.715760 H\n0.302099 0.978867 0.215760 H\n0.802099 0.521133 0.284240 H\n0.697901 0.021133 0.784240 H\n0.036928 0.753325 0.761322 H\n0.463072 0.253325 0.261322 H\n0.963072 0.246675 0.238678 H\n0.536928 0.746675 0.738678 H\n0.997178 0.647289 0.692458 H\n0.502822 0.147289 0.192458 H\n0.002821 0.352711 0.307542 H\n0.497179 0.852711 0.807542 H\n0.099088 0.692601 0.668027 H\n0.400912 0.192601 0.168027 H\n0.900912 0.307399 0.331973 H\n0.599088 0.807399 0.831973 H\n0.263667 0.566215 0.951985 H\n0.236333 0.066215 0.451985 H\n0.736333 0.433785 0.048015 H\n0.763667 0.933785 0.548015 H\n0.354909 0.499565 0.890294 H\n0.145091 0.999565 0.390294 H\n0.645091 0.500435 0.109706 H\n0.854909 0.000435 0.609706 H\n0.240776 0.493187 0.847788 H\n0.259224 0.993187 0.347788 H\n0.759224 0.506813 0.152212 H\n0.740776 0.006813 0.652212 H\n0.351808 0.531204 0.695556 H\n0.148192 0.031204 0.195556 H\n0.648192 0.468796 0.304444 H\n0.851808 0.968796 0.804444 H\n0.443695 0.520508 0.760138 H\n0.056305 0.020508 0.260138 H\n0.556305 0.479492 0.239862 H\n0.943695 0.979492 0.739862 H\n0.441817 0.612338 0.732681 H\n0.058183 0.112338 0.232681 H\n0.558183 0.387662 0.267319 H\n0.941817 0.887662 0.767319 H\n0.465616 0.731465 0.902597 H\n0.034384 0.231465 0.402597 H\n0.534385 0.268535 0.097403 H\n0.965615 0.768535 0.597403 H\n0.476257 0.638859 0.928254 H\n0.023743 0.138859 0.428254 H\n0.523743 0.361141 0.071746 H\n0.976257 0.861141 0.571746 H\n0.403302 0.725890 0.989574 H\n0.096698 0.225890 0.489574 H\n0.596698 0.274110 0.010426 H\n0.903302 0.774110 0.510426 H\n0.098842 0.881289 0.856056 H\n0.401158 0.381289 0.356056 H\n0.901158 0.118711 0.143944 H\n0.598842 0.618711 0.643944 H\n0.021463 0.823310 0.918150 H\n0.478537 0.323310 0.418150 H\n0.978537 0.176690 0.081850 H\n0.521463 0.676690 0.581850 H\n0.103245 0.926844 0.982383 H\n0.396755 0.426844 0.482383 H\n0.896755 0.073156 0.017617 H\n0.603245 0.573156 0.517617 H\n0.803345 0.855877 0.187129 C\n0.696655 0.355877 0.687129 C\n0.196655 0.144123 0.812871 C\n0.303345 0.644123 0.312871 C\n0.656410 0.724864 0.093465 C\n0.843590 0.224864 0.593465 C\n0.343590 0.275136 0.906535 C\n0.156410 0.775136 0.406535 C\n0.622203 0.899604 0.126702 C\n0.877797 0.399604 0.626702 C\n0.377797 0.100396 0.873298 C\n0.122203 0.600396 0.373298 C\n0.231411 0.694443 0.836855 C\n0.268589 0.194443 0.336855 C\n0.768589 0.305557 0.163145 C\n0.731411 0.805557 0.663145 C\n0.199688 0.784487 0.022079 C\n0.300312 0.284487 0.522079 C\n0.800312 0.215513 0.977921 C\n0.699688 0.715513 0.477921 C\n0.301100 0.871178 0.936244 C\n0.198900 0.371178 0.436244 C\n0.698900 0.128822 0.063756 C\n0.801100 0.628822 0.563756 C\n0.751012 0.053147 0.287194 C\n0.748988 0.553147 0.787194 C\n0.248988 0.946853 0.712806 C\n0.251012 0.446853 0.212806 C\n0.670561 0.920859 0.348659 C\n0.829439 0.420859 0.848659 C\n0.329439 0.079141 0.651341 C\n0.170561 0.579141 0.151341 C\n0.874534 0.965157 0.368150 C\n0.625466 0.465157 0.868150 C\n0.125466 0.034843 0.631850 C\n0.374534 0.534843 0.131850 C\n0.860188 0.719683 0.266201 C\n0.639812 0.219683 0.766201 C\n0.139812 0.280317 0.733799 C\n0.360188 0.780317 0.233799 C\n0.902374 0.675172 0.084795 C\n0.597626 0.175172 0.584795 C\n0.097626 0.324828 0.915205 C\n0.402374 0.824828 0.415205 C\n0.012358 0.813941 0.214159 C\n0.487642 0.313941 0.714159 C\n0.987642 0.186059 0.785841 C\n0.512358 0.686059 0.285841 C\n0.039149 0.602852 0.845360 C\n0.460851 0.102852 0.345360 C\n0.960851 0.397148 0.154640 C\n0.539149 0.897148 0.654640 C\n0.162625 0.524172 0.693072 C\n0.337375 0.024172 0.193072 C\n0.837375 0.475828 0.306928 C\n0.662625 0.975828 0.806928 C\n0.059154 0.687408 0.720367 C\n0.440846 0.187408 0.220367 C\n0.940846 0.312592 0.279633 C\n0.559154 0.812592 0.779633 C\n0.293146 0.538347 0.888330 C\n0.206854 0.038347 0.388330 C\n0.706854 0.461653 0.111670 C\n0.793146 0.961653 0.611670 C\n0.396937 0.567549 0.749210 C\n0.103063 0.067549 0.249210 C\n0.603062 0.432451 0.250790 C\n0.896938 0.932451 0.750790 C\n0.426447 0.687876 0.925133 C\n0.073553 0.187876 0.425133 C\n0.573553 0.312124 0.074867 C\n0.926447 0.812124 0.574867 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"K",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-K-P-Si",
"density": 0.9530539863069554,
"density_atomic": 0.08639753953010698,
"volume": 3796.4044090133116,
"volume_molar": 6.970268821025236,
"formula_full": "K8 Si16 B8 P8 H216 C72",
"formula_reduced": "KSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1656.61096414,
"energy_per_atom": -5.0506431833536585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1656.61096414,
"band_gap": 2.7658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.467000Z",
"spacegroup": 14
},
{
"id": "mp-656345",
"created_at": "2022-09-04T14:42:58.541377Z",
"structure_string": "B4 H20 C4 N2 Cl2 O6\n1.0\n5.563826 0.000000 0.000000\n-0.593027 8.621901 0.000000\n-0.952570 -4.330890 8.263429\nB H C N Cl O\n4 20 4 2 2 6\ndirect\n0.891171 0.069223 0.592887 B\n0.825603 0.869313 0.595898 B\n0.108829 0.930777 0.407113 B\n0.174397 0.130687 0.404102 B\n0.209499 0.503757 0.578117 H\n0.574616 0.788929 0.741970 H\n0.042640 0.512688 0.222939 H\n0.008376 0.698527 0.025478 H\n0.227035 0.462867 0.918545 H\n0.412051 0.325861 0.631171 H\n0.772965 0.537133 0.081455 H\n0.991624 0.301473 0.974522 H\n0.682321 0.052818 0.752543 H\n0.483129 0.476028 0.715472 H\n0.790501 0.496243 0.421883 H\n0.516871 0.523972 0.284528 H\n0.317679 0.947182 0.247457 H\n0.957360 0.487312 0.777061 H\n0.587949 0.674139 0.368829 H\n0.076056 0.221185 0.776856 H\n0.425384 0.211071 0.258030 H\n0.332390 0.206140 0.908523 H\n0.667610 0.793860 0.091477 H\n0.923944 0.778815 0.223144 H\n0.337977 0.407201 0.674686 C\n0.913299 0.606820 0.124876 C\n0.086701 0.393180 0.875124 C\n0.662023 0.592799 0.325314 C\n0.793062 0.706687 0.187267 N\n0.206938 0.293313 0.812733 N\n0.410581 0.883723 0.869221 Cl\n0.589419 0.116277 0.130779 Cl\n0.949882 0.817778 0.507411 O\n0.805902 0.130568 0.686771 O\n0.194098 0.869432 0.313229 O\n0.050118 0.182222 0.492589 O\n0.336338 0.250262 0.319292 O\n0.663662 0.749738 0.680708 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "B-C-Cl-H-N-O",
"density": 1.2833534177634887,
"density_atomic": 0.09586205289316668,
"volume": 396.4029441592393,
"volume_molar": 6.28209033527726,
"formula_full": "B4 H20 C4 N2 Cl2 O6",
"formula_reduced": "B2H10C2NClO3",
"formula_anonymous": "ABC2D2E3F10",
"energy": -123.23565276,
"energy_per_atom": -3.2430434936842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.16365276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0036306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.367000Z",
"spacegroup": 2
},
{
"id": "mp-772717",
"created_at": "2022-09-04T14:42:53.045590Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.591002 0.000000 0.000000\n-0.105878 8.628307 0.000000\n-0.003275 -0.428389 10.130730\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.256083 0.083619 0.620956 Na\n0.999722 0.255761 0.373188 Na\n0.999793 0.258213 0.875401 Na\n0.502850 0.743599 0.626704 Na\n0.263876 0.078679 0.124929 Li\n0.480829 0.274028 0.378249 Li\n0.481096 0.274961 0.881646 Li\n0.511376 0.733093 0.121121 Li\n0.983519 0.731758 0.119612 Li\n0.981921 0.726578 0.621090 Li\n0.743556 0.912799 0.371923 Li\n0.749276 0.910077 0.878748 Li\n0.746342 0.345238 0.109215 Fe\n0.743440 0.351042 0.607334 Fe\n0.246050 0.651897 0.388488 Fe\n0.250712 0.655773 0.895767 Fe\n0.254798 0.409803 0.147964 P\n0.246648 0.417372 0.647481 P\n0.745108 0.592054 0.349779 P\n0.750223 0.591928 0.857127 P\n0.747039 0.038757 0.137259 C\n0.756137 0.045491 0.639489 C\n0.258125 0.948582 0.352690 C\n0.258376 0.955605 0.867798 C\n0.276546 0.097052 0.337804 O\n0.277124 0.102795 0.850786 O\n0.752743 0.086090 0.016788 O\n0.751182 0.086941 0.517113 O\n0.739638 0.141012 0.235841 O\n0.732770 0.150766 0.734687 O\n0.059639 0.313520 0.111470 O\n0.432508 0.308514 0.092206 O\n0.056115 0.313950 0.613196 O\n0.430334 0.325443 0.587534 O\n0.273379 0.427337 0.301550 O\n0.731686 0.429226 0.408089 O\n0.271871 0.433450 0.800353 O\n0.729626 0.428462 0.913212 O\n0.254672 0.574167 0.091901 O\n0.754919 0.573686 0.195755 O\n0.228829 0.579310 0.589963 O\n0.768314 0.574366 0.703636 O\n0.561028 0.695819 0.389922 O\n0.932384 0.687169 0.403230 O\n0.566388 0.697978 0.895010 O\n0.936813 0.684868 0.914460 O\n0.242299 0.854648 0.249146 O\n0.244075 0.857942 0.765899 O\n0.254459 0.891462 0.469414 O\n0.253139 0.902671 0.986224 O\n0.747949 0.892184 0.161653 O\n0.782673 0.902462 0.669202 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.855696944250436,
"density_atomic": 0.09025797179815667,
"volume": 576.1263959740561,
"volume_molar": 6.6721427925139665,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.67680911,
"energy_per_atom": -7.147630944423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.41680911,
"band_gap": 3.8388,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.653000Z",
"spacegroup": 1
}
]
}