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=87",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=85",
"results": [
{
"id": "mp-1233102",
"created_at": "2022-09-04T14:45:09.638960Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n6.007011 0.476881 0.030747\n0.454387 7.237553 -0.105322\n0.089793 -0.083806 7.364070\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.521122 0.370438 0.781206 La\n0.002503 0.117382 0.229395 La\n0.785230 0.723374 0.258618 Mg\n0.012808 0.461650 0.514124 Co\n0.554733 0.914865 0.953281 Co\n0.992250 0.502654 0.982160 Sb\n0.514340 0.024514 0.480664 Sb\n0.358113 0.558817 0.295061 Pb\n0.997426 0.927240 0.710262 Pb\n0.640045 0.985476 0.216548 O\n0.124975 0.548915 0.740896 O\n0.448637 0.057952 0.753206 O\n0.897516 0.448283 0.266049 O\n0.237382 0.909439 0.433259 O\n0.675136 0.637336 0.974300 O\n0.782021 0.166655 0.524132 O\n0.287884 0.360169 0.046978 O\n0.321626 0.270633 0.453524 O\n0.872802 0.265297 0.929676 O\n0.722326 0.784990 0.520814 O\n0.072553 0.734756 0.110846 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"La",
"Mg",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Mg-O-Pb-Sb",
"density": 6.621038592535654,
"density_atomic": 0.06593688994648282,
"volume": 318.4863589569434,
"volume_molar": 9.133188970374285,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.52538145,
"energy_per_atom": -6.882161021428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.00538145,
"band_gap": 0.9261999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.825000Z",
"spacegroup": 1
},
{
"id": "mp-1173223",
"created_at": "2022-09-04T14:45:09.817916Z",
"structure_string": "Sr6 Y4 Fe2 Cu6 Bi2 O24\n1.0\n5.772165 0.000000 0.000000\n0.000000 10.615526 0.000000\n0.000000 5.303266 10.514042\nSr Y Fe Cu Bi O\n6 4 2 6 2 24\ndirect\n0.750000 0.481354 0.414047 Sr\n0.250000 0.518646 0.585953 Sr\n0.250000 0.412222 0.200654 Sr\n0.250000 0.076056 0.753392 Sr\n0.750000 0.923944 0.246608 Sr\n0.750000 0.587778 0.799346 Sr\n0.750000 0.705463 0.025339 Y\n0.250000 0.734064 0.269257 Y\n0.250000 0.294537 0.974661 Y\n0.750000 0.265936 0.730743 Y\n0.750000 0.308430 0.226756 Fe\n0.250000 0.691570 0.773244 Fe\n0.250000 0.003602 0.042152 Cu\n0.250000 0.762726 0.987713 Cu\n0.250000 0.276077 0.477342 Cu\n0.750000 0.723923 0.522658 Cu\n0.750000 0.237274 0.012287 Cu\n0.750000 0.996398 0.957848 Cu\n0.250000 0.905957 0.480001 Bi\n0.750000 0.094043 0.519999 Bi\n0.750000 0.961382 0.425517 O\n0.750000 0.503598 0.187306 O\n0.021209 0.291886 0.594671 O\n0.750000 0.033650 0.783405 O\n0.974188 0.302378 0.100129 O\n0.987190 0.174555 0.922174 O\n0.982701 0.245629 0.368169 O\n0.017299 0.754371 0.631831 O\n0.250000 0.499450 0.354984 O\n0.012810 0.825445 0.077826 O\n0.025812 0.697622 0.899871 O\n0.250000 0.966350 0.216595 O\n0.978791 0.708114 0.405329 O\n0.482701 0.754371 0.631831 O\n0.250000 0.496402 0.812694 O\n0.487190 0.825445 0.077826 O\n0.474188 0.697622 0.899871 O\n0.250000 0.038618 0.574483 O\n0.521209 0.708114 0.405329 O\n0.478791 0.291886 0.594671 O\n0.525812 0.302378 0.100129 O\n0.512810 0.174555 0.922174 O\n0.517299 0.245629 0.368169 O\n0.750000 0.500550 0.645016 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Sr",
"Y",
"Fe",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Fe-O-Sr-Y",
"density": 5.60930527231682,
"density_atomic": 0.068297170801545,
"volume": 644.2433776335087,
"volume_molar": 8.817555235924603,
"formula_full": "Sr6 Y4 Fe2 Cu6 Bi2 O24",
"formula_reduced": "Sr3Y2FeCu3BiO12",
"formula_anonymous": "ABC2D3E3F12",
"energy": -300.18352383,
"energy_per_atom": -6.822352814318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.18352383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0044522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.556000Z",
"spacegroup": 11
},
{
"id": "mp-1224487",
"created_at": "2022-09-04T14:45:13.039661Z",
"structure_string": "K2 Fe2 Co2 C12 N12 O1\n1.0\n7.425063 0.000000 0.000000\n-0.022855 7.962886 0.000000\n-0.025285 -0.030798 10.854477\nK Fe Co C N O\n2 2 2 12 12 1\ndirect\n0.721290 0.470246 0.766352 K\n0.721367 0.470413 0.231065 K\n0.240371 0.482678 0.499904 Fe\n0.762268 0.981362 0.000073 Fe\n0.259685 0.483466 0.000008 Co\n0.738741 0.981296 0.499897 Co\n0.047100 0.275636 0.499234 C\n0.952296 0.776395 0.999868 C\n0.429815 0.689197 0.500298 C\n0.573013 0.189963 0.000007 C\n0.248182 0.483174 0.300376 C\n0.248162 0.483689 0.699653 C\n0.752905 0.984468 0.199184 C\n0.751971 0.983945 0.800852 C\n0.023466 0.667016 0.499558 C\n0.967332 0.175458 0.000172 C\n0.444815 0.288987 0.500184 C\n0.556711 0.787925 0.999670 C\n0.534177 0.799649 0.500661 N\n0.478720 0.307848 0.001224 N\n0.947734 0.160529 0.498880 N\n0.050610 0.661723 0.998768 N\n0.258457 0.481571 0.192830 N\n0.258297 0.484016 0.807245 N\n0.745427 0.984860 0.306825 N\n0.742785 0.984908 0.693242 N\n0.549863 0.179434 0.501115 N\n0.457638 0.673255 0.998448 N\n0.925124 0.782199 0.499511 N\n0.066126 0.290334 0.000729 N\n0.795853 0.457561 0.494166 O\n",
"nsites": 31,
"nelements": 6,
"elements": [
"K",
"Fe",
"Co",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Fe-K-N-O",
"density": 1.6455086398241505,
"density_atomic": 0.04830389481494809,
"volume": 641.7701951107836,
"volume_molar": 12.46719500170904,
"formula_full": "K2 Fe2 Co2 C12 N12 O1",
"formula_reduced": "K2Fe2Co2C12N12O",
"formula_anonymous": "AB2C2D2E12F12",
"energy": -238.54554258,
"energy_per_atom": -7.695017502580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.73854258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.624000Z",
"spacegroup": 1
},
{
"id": "mp-1232990",
"created_at": "2022-09-04T14:45:13.468395Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.029052 3.318053 -1.780177\n4.578368 -4.415687 -2.468214\n0.493659 -0.827690 -7.978234\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.437928 0.534826 0.519817 K\n0.191175 0.195139 0.041899 Li\n0.942915 0.551750 0.043742 Ni\n0.541119 0.908977 0.989895 Ni\n0.696196 0.698585 0.782828 H\n0.285585 0.324231 0.234983 H\n0.446927 0.508467 0.019729 H\n0.882441 0.917864 0.282904 Se\n0.113105 0.055234 0.713663 Se\n0.810038 0.764868 0.523944 O\n0.230701 0.200540 0.481571 O\n0.219534 0.875335 0.220834 O\n0.849745 0.218954 0.196763 O\n0.800752 0.132353 0.779733 O\n0.161118 0.779964 0.782946 O\n0.643443 0.651596 0.924313 O\n0.290944 0.405746 0.094384 O\n0.774873 0.747570 0.172488 O\n0.279225 0.125766 0.824563 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Li",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-Ni-O-Se",
"density": 3.169900432936717,
"density_atomic": 0.07488215587354427,
"volume": 253.73201102924799,
"volume_molar": 8.042157293347389,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -105.55303216,
"energy_per_atom": -5.555422745263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.60103216,
"band_gap": 0.2082999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.666000Z",
"spacegroup": 1
},
{
"id": "mp-729048",
"created_at": "2022-09-04T14:39:39.917241Z",
"structure_string": "Co4 H64 Ru4 N40 Cl4 O40\n1.0\n17.965474 0.000000 0.000000\n0.000000 6.193677 0.000000\n0.000000 1.201827 14.669861\nCo H Ru N Cl O\n4 64 4 40 4 40\ndirect\n0.502384 0.354784 0.231297 Co\n0.002384 0.645216 0.268703 Co\n0.497616 0.645216 0.768703 Co\n0.997616 0.354784 0.731297 Co\n0.708728 0.579962 0.616915 H\n0.208728 0.420038 0.883085 H\n0.291272 0.420038 0.383085 H\n0.791272 0.579962 0.116915 H\n0.552645 0.122828 0.104869 H\n0.052645 0.877172 0.395131 H\n0.447355 0.877172 0.895131 H\n0.947355 0.122828 0.604869 H\n0.564213 0.382578 0.075035 H\n0.064213 0.617422 0.424965 H\n0.435787 0.617422 0.924965 H\n0.935787 0.382578 0.575035 H\n0.480884 0.270395 0.067998 H\n0.980884 0.729605 0.432002 H\n0.519116 0.729605 0.932002 H\n0.019116 0.270395 0.567998 H\n0.370007 0.232344 0.275974 H\n0.870007 0.767656 0.224026 H\n0.629993 0.767656 0.724026 H\n0.129993 0.232344 0.775974 H\n0.375040 0.345695 0.170232 H\n0.875040 0.654305 0.329768 H\n0.624960 0.654305 0.829768 H\n0.124960 0.345695 0.670232 H\n0.400092 0.089744 0.192432 H\n0.900092 0.910256 0.307568 H\n0.599908 0.910256 0.807568 H\n0.099908 0.089744 0.692432 H\n0.642171 0.361994 0.228246 H\n0.142171 0.638006 0.271754 H\n0.357829 0.638006 0.771754 H\n0.857829 0.361994 0.728246 H\n0.607576 0.601585 0.195749 H\n0.107576 0.398415 0.304251 H\n0.392424 0.398415 0.804251 H\n0.892424 0.601585 0.695749 H\n0.614930 0.526552 0.305607 H\n0.114930 0.473448 0.194393 H\n0.385070 0.473448 0.694393 H\n0.885070 0.526552 0.805607 H\n0.510914 0.946968 0.255912 H\n0.010914 0.053032 0.244088 H\n0.489086 0.053032 0.744088 H\n0.989086 0.946968 0.755912 H\n0.524478 0.051954 0.353173 H\n0.024478 0.948046 0.146827 H\n0.475522 0.948046 0.646827 H\n0.975522 0.051954 0.853173 H\n0.592897 0.048970 0.276746 H\n0.092897 0.951030 0.223254 H\n0.407103 0.951030 0.723254 H\n0.907103 0.048970 0.776746 H\n0.424998 0.370417 0.374473 H\n0.924998 0.629583 0.125527 H\n0.575002 0.629583 0.625527 H\n0.075002 0.370417 0.874473 H\n0.514041 0.397300 0.402223 H\n0.014041 0.602700 0.097777 H\n0.485959 0.602700 0.597777 H\n0.985959 0.397300 0.902223 H\n0.466934 0.604979 0.352710 H\n0.966934 0.395021 0.147290 H\n0.533066 0.395021 0.647290 H\n0.033066 0.604979 0.852710 H\n0.726928 0.938426 0.528528 Ru\n0.226928 0.061574 0.971472 Ru\n0.273072 0.061574 0.471472 Ru\n0.773072 0.938426 0.028528 Ru\n0.763883 0.140175 0.448810 N\n0.263883 0.859825 0.051190 N\n0.236117 0.859825 0.551190 N\n0.736117 0.140175 0.948810 N\n0.682385 0.766848 0.421586 N\n0.182385 0.233152 0.078414 N\n0.317615 0.233152 0.578414 N\n0.817615 0.766848 0.921586 N\n0.624511 0.106273 0.533804 N\n0.124511 0.893727 0.966196 N\n0.375489 0.893727 0.466196 N\n0.875489 0.106273 0.033804 N\n0.769980 0.078722 0.646674 N\n0.269980 0.921278 0.853326 N\n0.230020 0.921278 0.353326 N\n0.730020 0.078722 0.146674 N\n0.826388 0.752173 0.523359 N\n0.326388 0.247827 0.976641 N\n0.173612 0.247827 0.476641 N\n0.673612 0.752173 0.023359 N\n0.528250 0.271975 0.107174 N\n0.028250 0.728025 0.392826 N\n0.471750 0.728025 0.892826 N\n0.971750 0.271975 0.607174 N\n0.401313 0.240030 0.216608 N\n0.901313 0.759970 0.283392 N\n0.598687 0.759970 0.783392 N\n0.098687 0.240030 0.716608 N\n0.602344 0.472221 0.243103 N\n0.102344 0.527779 0.256897 N\n0.397656 0.527779 0.756897 N\n0.897656 0.472221 0.743103 N\n0.536762 0.072526 0.285234 N\n0.036762 0.927474 0.214766 N\n0.463238 0.927474 0.714766 N\n0.963238 0.072526 0.785234 N\n0.474884 0.440879 0.353197 N\n0.974884 0.559121 0.146803 N\n0.525116 0.559121 0.646803 N\n0.025116 0.440879 0.853197 N\n0.464698 0.685865 0.163745 Cl\n0.964698 0.314135 0.336255 Cl\n0.535302 0.314135 0.836255 Cl\n0.035302 0.685865 0.663745 Cl\n0.724754 0.711643 0.360697 O\n0.224754 0.288357 0.139303 O\n0.275246 0.288357 0.639303 O\n0.775246 0.711643 0.860697 O\n0.614395 0.723574 0.420243 O\n0.114395 0.276426 0.079757 O\n0.385605 0.276426 0.579757 O\n0.885605 0.723574 0.920243 O\n0.605199 0.228160 0.465824 O\n0.105199 0.771840 0.034176 O\n0.394801 0.771840 0.534176 O\n0.894801 0.228160 0.965824 O\n0.583429 0.080458 0.602087 O\n0.083429 0.919542 0.897913 O\n0.416571 0.919542 0.397913 O\n0.916571 0.080458 0.102087 O\n0.737477 0.228057 0.681534 O\n0.237477 0.771943 0.818466 O\n0.262523 0.771943 0.318466 O\n0.762523 0.228057 0.181534 O\n0.830201 0.004767 0.679986 O\n0.330201 0.995233 0.820014 O\n0.169799 0.995233 0.320014 O\n0.669799 0.004767 0.179986 O\n0.827360 0.556333 0.552283 O\n0.327360 0.443667 0.947717 O\n0.172640 0.443667 0.447717 O\n0.672640 0.556333 0.052283 O\n0.884083 0.839937 0.489725 O\n0.384083 0.160063 0.010275 O\n0.115917 0.160063 0.510275 O\n0.615917 0.839937 0.989725 O\n0.787174 0.266174 0.392721 O\n0.287174 0.733826 0.107279 O\n0.212826 0.733826 0.607279 O\n0.712826 0.266174 0.892721 O\n0.681073 0.716409 0.615810 O\n0.181073 0.283591 0.884190 O\n0.318927 0.283591 0.384190 O\n0.818927 0.716409 0.115810 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Co",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-N-O-Ru",
"density": 2.081919542038611,
"density_atomic": 0.0955677510881903,
"volume": 1632.3498065371716,
"volume_molar": 6.301436092644625,
"formula_full": "Co4 H64 Ru4 N40 Cl4 O40",
"formula_reduced": "CoH16RuN10ClO10",
"formula_anonymous": "ABCD10E10F16",
"energy": -928.82883466,
"energy_per_atom": -5.9540309914102565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -877.90083466,
"band_gap": 2.0519,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3200549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.109000Z",
"spacegroup": 14
},
{
"id": "mp-698068",
"created_at": "2022-09-04T14:45:16.870381Z",
"structure_string": "Sn4 P4 H20 N4 O16 F4\n1.0\n5.396958 0.000000 0.000000\n0.000000 6.757470 0.000000\n0.000000 0.000000 15.459963\nSn P H N O F\n4 4 20 4 16 4\ndirect\n0.250000 0.658094 0.303365 Sn\n0.250000 0.158094 0.196635 Sn\n0.750000 0.341906 0.696635 Sn\n0.750000 0.841906 0.803365 Sn\n0.750000 0.383035 0.336631 P\n0.750000 0.883035 0.163369 P\n0.250000 0.616965 0.663369 P\n0.250000 0.116965 0.836631 P\n0.750000 0.054503 0.329307 H\n0.750000 0.554503 0.170693 H\n0.250000 0.945497 0.670693 H\n0.250000 0.445497 0.829307 H\n0.250000 0.074347 0.462582 H\n0.250000 0.574347 0.037418 H\n0.750000 0.925653 0.537418 H\n0.750000 0.425653 0.962582 H\n0.250000 0.323165 0.451711 H\n0.250000 0.823165 0.048289 H\n0.750000 0.676835 0.548289 H\n0.750000 0.176835 0.951711 H\n0.093101 0.219533 0.533656 H\n0.406899 0.719533 0.966344 H\n0.593101 0.780467 0.466344 H\n0.906899 0.280467 0.033656 H\n0.906899 0.780467 0.466344 H\n0.593101 0.280467 0.033656 H\n0.406899 0.219533 0.533656 H\n0.093101 0.719533 0.966344 H\n0.250000 0.208512 0.495795 N\n0.250000 0.708512 0.004205 N\n0.750000 0.791488 0.504205 N\n0.750000 0.291488 0.995795 N\n0.750000 0.163513 0.374775 O\n0.750000 0.663513 0.125225 O\n0.250000 0.836487 0.625225 O\n0.250000 0.336487 0.874775 O\n0.983305 0.485481 0.375174 O\n0.516695 0.985481 0.124826 O\n0.483305 0.514519 0.624826 O\n0.016695 0.014519 0.875174 O\n0.016695 0.514519 0.624826 O\n0.483305 0.014519 0.875174 O\n0.516695 0.485481 0.375174 O\n0.983305 0.985481 0.124826 O\n0.750000 0.375485 0.237639 O\n0.750000 0.875485 0.262361 O\n0.250000 0.624515 0.762361 O\n0.250000 0.124515 0.737639 O\n0.250000 0.840235 0.414100 F\n0.250000 0.340235 0.085900 F\n0.750000 0.159765 0.585900 F\n0.750000 0.659765 0.914100 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Sn",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-P-Sn",
"density": 2.965485697450092,
"density_atomic": 0.09222777445059015,
"volume": 563.8214768790538,
"volume_molar": 6.529639033224514,
"formula_full": "Sn4 P4 H20 N4 O16 F4",
"formula_reduced": "SnPH5NO4F",
"formula_anonymous": "ABCDE4F5",
"energy": -311.20987496,
"energy_per_atom": -5.984805287692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.92587496,
"band_gap": 2.8792,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.580000Z",
"spacegroup": 62
},
{
"id": "mp-1265479",
"created_at": "2022-09-04T14:39:05.280379Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.351894 0.043373 0.022577\n-3.139148 5.365526 0.018799\n-0.027209 -0.157667 30.639498\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.343045 0.644552 0.039196 Ba\n0.310288 0.659286 0.708799 Ba\n0.327699 0.652907 0.393785 Ba\n0.673210 0.347880 0.553634 Ba\n0.674084 0.372915 0.877730 Ba\n0.690643 0.322101 0.217528 Ba\n0.388371 0.638157 0.272377 Yb\n0.395007 0.761420 0.922827 Yb\n0.336815 0.672676 0.568551 Yb\n0.688137 0.326244 0.104821 Yb\n0.667750 0.331410 0.445247 Yb\n0.661044 0.334646 0.766581 Yb\n0.138154 0.814056 0.809381 Al\n0.129782 0.802779 0.484879 Al\n0.003562 0.993230 0.067642 Al\n0.185323 0.325597 0.483383 Al\n0.314290 0.200694 0.642135 Al\n0.334944 0.170837 0.317637 Al\n0.339811 0.184123 0.975812 Al\n0.848551 0.668542 0.318077 Al\n0.877880 0.694661 0.642342 Al\n0.854881 0.686010 0.974957 Al\n0.824965 0.135115 0.315739 Al\n0.783924 0.125867 0.645107 Al\n0.829055 0.159532 0.978518 Al\n0.160421 0.797201 0.147459 Si\n0.037977 0.022727 0.231780 Si\n0.986034 0.986284 0.404867 Si\n0.980241 0.002327 0.565745 Si\n0.975536 0.996814 0.731711 Si\n0.991920 0.013038 0.892499 Si\n0.183074 0.347631 0.808545 Si\n0.219125 0.337387 0.147705 Si\n0.632097 0.867801 0.805642 Si\n0.657522 0.865459 0.480375 Si\n0.625478 0.832517 0.140844 Si\n0.053059 0.012402 0.174025 N\n0.252675 0.056113 0.918887 N\n0.284501 0.219964 0.259885 N\n0.237181 0.257239 0.584777 N\n0.550757 0.524894 0.653965 N\n0.521010 0.523332 0.971141 N\n0.528425 0.535090 0.157710 N\n0.495399 0.549898 0.816247 N\n0.516221 0.550629 0.487966 N\n0.741388 0.988105 0.425024 N\n0.729024 0.960648 0.091938 N\n0.723163 0.979338 0.753022 N\n0.462858 0.969746 0.158286 N\n0.462634 0.977472 0.493746 N\n0.463290 0.997844 0.820960 N\n0.025151 0.776028 0.918790 N\n0.823043 0.753952 0.259564 N\n0.040255 0.781633 0.587017 N\n0.047759 0.479796 0.157904 N\n0.006704 0.475069 0.814529 N\n0.006687 0.473665 0.491677 N\n0.808012 0.085588 0.919648 N\n0.772727 0.984817 0.258242 N\n0.725173 0.976383 0.589720 N\n0.994266 0.017274 0.834217 N\n0.017771 0.014944 0.006384 N\n0.006491 0.997149 0.345080 N\n0.969851 0.986896 0.505794 N\n0.002191 0.018021 0.674497 N\n0.052470 0.763233 0.095936 O\n0.994920 0.738186 0.421234 O\n0.009327 0.769197 0.752485 O\n0.981774 0.471564 0.313528 O\n0.948089 0.453296 0.654714 O\n0.950232 0.475046 0.995349 O\n0.247238 0.260015 0.095740 O\n0.240309 0.222491 0.424450 O\n0.216271 0.245949 0.756573 O\n0.503476 0.012077 0.325243 O\n0.477540 0.047202 0.658887 O\n0.507176 0.028822 0.990633 O\n0.532871 0.494574 0.331924 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 4.967009106633248,
"density_atomic": 0.07439642762632802,
"volume": 1048.4374383105019,
"volume_molar": 8.094663886614947,
"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
"formula_reduced": "Ba6Yb6Al13Si11N29O13",
"formula_anonymous": "A6B6C11D13E13F29",
"energy": -572.71723087,
"energy_per_atom": -7.3425286008974355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.31723087,
"band_gap": 0.2984999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0021792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.960000Z",
"spacegroup": 1
},
{
"id": "mp-1198285",
"created_at": "2022-09-04T14:45:17.155852Z",
"structure_string": "Cu6 P8 H16 N4 O24 F8\n1.0\n-7.965593 0.000000 0.665549\n-0.007516 0.000000 -9.227262\n0.000000 -9.676351 0.000000\nCu P H N O F\n6 8 16 4 24 8\ndirect\n0.613514 0.181625 0.854562 Cu\n0.386486 0.318375 0.354562 Cu\n0.386486 0.818375 0.145438 Cu\n0.613514 0.681625 0.645438 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.187281 0.520474 0.177066 P\n0.812719 0.979526 0.677066 P\n0.812719 0.479527 0.822934 P\n0.187281 0.020473 0.322934 P\n0.394778 0.387461 0.691308 P\n0.605222 0.112539 0.191308 P\n0.605222 0.612539 0.308692 P\n0.394778 0.887461 0.808692 P\n0.182107 0.281267 0.997253 H\n0.817893 0.218733 0.497253 H\n0.817893 0.718733 0.002747 H\n0.182107 0.781267 0.502747 H\n0.125888 0.107595 0.041061 H\n0.874112 0.392405 0.541061 H\n0.874112 0.892405 0.958939 H\n0.125888 0.607595 0.458939 H\n0.008720 0.195631 0.922614 H\n0.991280 0.304369 0.422614 H\n0.991280 0.804369 0.077386 H\n0.008720 0.695631 0.577386 H\n0.204699 0.144806 0.885647 H\n0.795301 0.355194 0.385647 H\n0.795301 0.855194 0.114353 H\n0.204699 0.644806 0.614353 H\n0.126722 0.181574 0.960940 N\n0.873278 0.318426 0.460940 N\n0.873278 0.818426 0.039060 N\n0.126722 0.681574 0.539060 N\n0.469853 0.355127 0.836126 O\n0.530147 0.144873 0.336126 O\n0.530147 0.644873 0.163874 O\n0.469853 0.855127 0.663874 O\n0.278650 0.440767 0.064140 O\n0.721350 0.059233 0.564140 O\n0.721350 0.559233 0.935860 O\n0.278650 0.940767 0.435860 O\n0.409874 0.550786 0.661855 O\n0.590126 0.949214 0.161855 O\n0.590126 0.449214 0.338145 O\n0.409874 0.050786 0.838145 O\n0.182914 0.684084 0.156986 O\n0.817086 0.815916 0.656986 O\n0.817086 0.315916 0.843014 O\n0.182914 0.184084 0.343014 O\n0.232448 0.478313 0.325124 O\n0.767552 0.021687 0.825124 O\n0.767552 0.521687 0.674876 O\n0.232448 0.978313 0.174876 O\n0.443575 0.284700 0.581219 O\n0.556425 0.215300 0.081219 O\n0.556425 0.715300 0.418781 O\n0.443575 0.784700 0.918781 O\n0.998953 0.456365 0.155762 F\n0.001047 0.043635 0.655762 F\n0.001047 0.543635 0.844238 F\n0.998953 0.956365 0.344238 F\n0.196384 0.355836 0.712570 F\n0.803616 0.144164 0.212570 F\n0.803616 0.644164 0.287430 F\n0.196384 0.855836 0.787430 F\n",
"nsites": 66,
"nelements": 6,
"elements": [
"Cu",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O-P",
"density": 2.8883800300513607,
"density_atomic": 0.09279227047276353,
"volume": 711.2661395581691,
"volume_molar": 6.489916379153179,
"formula_full": "Cu6 P8 H16 N4 O24 F8",
"formula_reduced": "Cu3P4H8N2(O3F)4",
"formula_anonymous": "A2B3C4D4E8F12",
"energy": -408.53967947,
"energy_per_atom": -6.189995143484849,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.91167947,
"band_gap": 0.6221000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0056616,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.894000Z",
"spacegroup": 14
},
{
"id": "mp-1198749",
"created_at": "2022-09-04T14:45:20.815752Z",
"structure_string": "Ca4 Al4 Si12 Sn2 H12 O44\n1.0\n-0.016764 0.000000 -7.560446\n0.000000 -7.829881 0.000000\n-15.726889 0.000000 3.105950\nCa Al Si Sn H O\n4 4 12 2 12 44\ndirect\n0.997345 0.811338 0.200430 Ca\n0.002655 0.311338 0.299570 Ca\n0.002655 0.188662 0.799570 Ca\n0.997345 0.688662 0.700430 Ca\n0.320416 0.521764 0.228599 Al\n0.679584 0.021764 0.271401 Al\n0.679584 0.478236 0.771401 Al\n0.320416 0.978236 0.728599 Al\n0.287015 0.669238 0.043678 Si\n0.712985 0.169238 0.456322 Si\n0.712985 0.330762 0.956322 Si\n0.287015 0.830762 0.543678 Si\n0.693664 0.645253 0.333569 Si\n0.306336 0.145253 0.166431 Si\n0.306336 0.354747 0.666431 Si\n0.693664 0.854747 0.833569 Si\n0.667621 0.716295 0.006988 Si\n0.332379 0.216295 0.493012 Si\n0.332379 0.283705 0.993012 Si\n0.667621 0.783705 0.506988 Si\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.725473 0.509567 0.188446 H\n0.274527 0.009567 0.311554 H\n0.274527 0.490433 0.811554 H\n0.725473 0.990433 0.688446 H\n0.847156 0.467996 0.121410 H\n0.152844 0.967996 0.378590 H\n0.152844 0.532004 0.878590 H\n0.847156 0.032004 0.621410 H\n0.215936 0.631892 0.356655 H\n0.784064 0.131892 0.143345 H\n0.784064 0.368108 0.643345 H\n0.215936 0.868108 0.856655 H\n0.163284 0.698418 0.479725 O\n0.836716 0.198417 0.020275 O\n0.836716 0.301582 0.520275 O\n0.163284 0.801582 0.979725 O\n0.265106 0.483917 0.992594 O\n0.734894 0.983917 0.507406 O\n0.734894 0.516083 0.007406 O\n0.265106 0.016083 0.492594 O\n0.762972 0.809453 0.284726 O\n0.237028 0.309453 0.215274 O\n0.237028 0.190547 0.715274 O\n0.762972 0.690547 0.784726 O\n0.861989 0.522284 0.375454 O\n0.138011 0.022284 0.124546 O\n0.138011 0.477716 0.624546 O\n0.861989 0.977716 0.875454 O\n0.233982 0.644074 0.136666 O\n0.766018 0.144074 0.363334 O\n0.766018 0.355926 0.863334 O\n0.233982 0.855926 0.636666 O\n0.835416 0.832323 0.054731 O\n0.164584 0.332323 0.445269 O\n0.164584 0.167677 0.945269 O\n0.835416 0.667677 0.554731 O\n0.553511 0.533934 0.264560 O\n0.446489 0.033934 0.235440 O\n0.446489 0.466066 0.735440 O\n0.553511 0.966066 0.764560 O\n0.852240 0.503276 0.181096 O\n0.147760 0.003276 0.318904 O\n0.147760 0.496724 0.818904 O\n0.852240 0.996724 0.681096 O\n0.181460 0.605230 0.296319 O\n0.818540 0.105230 0.203681 O\n0.818540 0.394770 0.703681 O\n0.181460 0.894770 0.796319 O\n0.501789 0.724095 0.058692 O\n0.498211 0.224095 0.441308 O\n0.498211 0.275905 0.941308 O\n0.501789 0.775905 0.558692 O\n0.593517 0.723376 0.408356 O\n0.406483 0.223376 0.091644 O\n0.406483 0.276624 0.591644 O\n0.593517 0.776624 0.908356 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Ca",
"Al",
"Si",
"Sn",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si-Sn",
"density": 2.77901487520725,
"density_atomic": 0.08374503429010924,
"volume": 931.3985081168238,
"volume_molar": 7.191042204530149,
"formula_full": "Ca4 Al4 Si12 Sn2 H12 O44",
"formula_reduced": "Ca2Al2Si6Sn(H3O11)2",
"formula_anonymous": "AB2C2D6E6F22",
"energy": -572.5744711699999,
"energy_per_atom": -7.340698348333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.34647117,
"band_gap": 4.275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004718,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.913000Z",
"spacegroup": 14
},
{
"id": "mp-1214427",
"created_at": "2022-09-04T14:45:21.043195Z",
"structure_string": "Ba2 Er2 Al6 Si2 N8 O6\n1.0\n3.068920 -5.315525 0.000000\n3.068920 5.315525 0.000000\n0.000000 0.000000 10.147746\nBa Er Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.553107 Ba\n0.333333 0.666667 0.053107 Ba\n0.666667 0.333333 0.937490 Er\n0.333333 0.666667 0.437490 Er\n0.165414 0.330829 0.737927 Al\n0.165414 0.834586 0.737927 Al\n0.834586 0.669171 0.237927 Al\n0.669171 0.834586 0.737927 Al\n0.834586 0.165414 0.237927 Al\n0.330829 0.165414 0.237927 Al\n0.000000 0.000000 0.000713 Si\n0.000000 0.000000 0.500713 Si\n0.000000 0.000000 0.819180 N\n0.000000 0.000000 0.319180 N\n0.154242 0.308484 0.556681 N\n0.154242 0.845758 0.556681 N\n0.845758 0.691516 0.056681 N\n0.691516 0.845758 0.556681 N\n0.845758 0.154242 0.056681 N\n0.308484 0.154242 0.056681 N\n0.489496 0.978992 0.793038 O\n0.489496 0.510504 0.793038 O\n0.510504 0.021008 0.293038 O\n0.021008 0.510504 0.793038 O\n0.510504 0.489496 0.293038 O\n0.978992 0.489496 0.293038 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Ba",
"Er",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-Er-N-O-Si",
"density": 5.192500432560123,
"density_atomic": 0.07853116343517748,
"volume": 331.07875730710856,
"volume_molar": 7.66847261211264,
"formula_full": "Ba2 Er2 Al6 Si2 N8 O6",
"formula_reduced": "BaErAl3SiN4O3",
"formula_anonymous": "ABCD3E3F4",
"energy": -204.06934379,
"energy_per_atom": -7.848820915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.05934379,
"band_gap": 2.6118999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.949000Z",
"spacegroup": 186
},
{
"id": "mp-1201834",
"created_at": "2022-09-04T14:47:02.263063Z",
"structure_string": "Co4 B4 H72 N24 Cl8 F16\n1.0\n7.576484 0.000000 0.000000\n0.000000 12.389084 0.000000\n0.000000 4.627959 12.926288\nCo B H N Cl F\n4 4 72 24 8 16\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.955994 0.270627 0.702411 B\n0.455994 0.229373 0.297589 B\n0.044006 0.729373 0.297589 B\n0.544006 0.770627 0.702411 B\n0.703118 0.099314 0.496731 H\n0.203118 0.400686 0.503269 H\n0.296882 0.900686 0.503269 H\n0.796882 0.599314 0.496731 H\n0.706856 0.978929 0.594648 H\n0.206856 0.521071 0.405352 H\n0.293144 0.021071 0.405352 H\n0.793144 0.478929 0.594648 H\n0.809196 0.090776 0.604177 H\n0.309196 0.409224 0.395823 H\n0.190804 0.909224 0.395823 H\n0.690804 0.590776 0.604177 H\n0.247985 0.141016 0.492511 H\n0.747985 0.358984 0.507489 H\n0.752015 0.858984 0.507489 H\n0.252015 0.641016 0.492511 H\n0.070986 0.214516 0.431351 H\n0.570986 0.285484 0.568649 H\n0.929014 0.785484 0.568649 H\n0.429014 0.714516 0.431351 H\n0.085205 0.165936 0.558893 H\n0.585205 0.334064 0.441107 H\n0.914795 0.834064 0.441107 H\n0.414795 0.665936 0.558893 H\n0.000748 0.067554 0.301480 H\n0.500748 0.432446 0.698520 H\n0.999252 0.932446 0.698520 H\n0.499252 0.567554 0.301480 H\n0.798639 0.033002 0.343557 H\n0.298639 0.466998 0.656443 H\n0.201361 0.966998 0.656443 H\n0.701361 0.533002 0.343557 H\n0.885637 0.157717 0.339758 H\n0.385637 0.342283 0.660242 H\n0.114363 0.842283 0.660242 H\n0.614363 0.657717 0.339758 H\n0.215020 0.418833 0.149702 H\n0.715020 0.081167 0.850298 H\n0.784980 0.581167 0.850298 H\n0.284980 0.918833 0.149702 H\n0.125156 0.312461 0.121545 H\n0.625156 0.187539 0.878455 H\n0.874844 0.687539 0.878455 H\n0.374844 0.812461 0.121545 H\n0.285319 0.387037 0.048006 H\n0.785319 0.112963 0.951994 H\n0.714681 0.612963 0.951994 H\n0.214681 0.887037 0.048006 H\n0.695755 0.407222 0.038362 H\n0.195755 0.092778 0.961638 H\n0.304245 0.592778 0.961638 H\n0.804245 0.907222 0.038362 H\n0.842349 0.322172 0.114152 H\n0.342349 0.177828 0.885848 H\n0.157651 0.677828 0.885848 H\n0.657651 0.822172 0.114152 H\n0.770739 0.431225 0.143606 H\n0.270739 0.068775 0.856394 H\n0.229261 0.568775 0.856394 H\n0.729261 0.931225 0.143606 H\n0.084945 0.428557 0.853092 H\n0.584945 0.071443 0.146908 H\n0.915055 0.571443 0.146908 H\n0.415055 0.928557 0.853092 H\n0.005845 0.319462 0.951134 H\n0.505845 0.180538 0.048866 H\n0.994155 0.680538 0.048866 H\n0.494155 0.819462 0.951134 H\n0.872176 0.413412 0.872320 H\n0.372176 0.086588 0.127680 H\n0.127824 0.586588 0.127680 H\n0.627824 0.913412 0.872320 H\n0.783364 0.047641 0.553755 N\n0.283364 0.452359 0.446245 N\n0.216636 0.952359 0.446245 N\n0.716636 0.547641 0.553755 N\n0.112598 0.145658 0.493818 N\n0.612598 0.354342 0.506182 N\n0.887402 0.854342 0.506182 N\n0.387402 0.645658 0.493818 N\n0.912426 0.071705 0.356682 N\n0.412426 0.428295 0.643318 N\n0.087574 0.928295 0.643318 N\n0.587574 0.571705 0.356682 N\n0.174587 0.394105 0.089202 N\n0.674587 0.105895 0.910798 N\n0.825413 0.605895 0.910798 N\n0.325413 0.894105 0.089202 N\n0.806889 0.406744 0.082169 N\n0.306889 0.093256 0.917831 N\n0.193111 0.593256 0.917831 N\n0.693111 0.906744 0.082169 N\n0.990858 0.405873 0.909924 N\n0.490858 0.094127 0.090076 N\n0.009142 0.594127 0.090076 N\n0.509142 0.905873 0.909924 N\n0.998449 0.133658 0.083204 Cl\n0.498449 0.366342 0.916796 Cl\n0.001551 0.866342 0.916796 Cl\n0.501551 0.633658 0.083204 Cl\n0.924087 0.377449 0.327364 Cl\n0.424087 0.122551 0.672636 Cl\n0.075913 0.622551 0.672636 Cl\n0.575913 0.877449 0.327364 Cl\n0.005924 0.337316 0.598376 F\n0.505924 0.162684 0.401624 F\n0.994076 0.662684 0.401624 F\n0.494076 0.837316 0.598376 F\n0.796903 0.317389 0.725573 F\n0.296903 0.182611 0.274427 F\n0.203097 0.682611 0.274427 F\n0.703097 0.817389 0.725573 F\n0.089418 0.274587 0.771460 F\n0.589418 0.225413 0.228540 F\n0.910582 0.725413 0.228540 F\n0.410582 0.774587 0.771460 F\n0.926125 0.155891 0.705512 F\n0.426125 0.344109 0.294488 F\n0.073875 0.844109 0.294488 F\n0.573875 0.655891 0.705512 F\n",
"nsites": 128,
"nelements": 6,
"elements": [
"Co",
"B",
"H",
"N",
"Cl",
"F"
],
"chemical_system": "B-Cl-Co-F-H-N",
"density": 1.745353283297416,
"density_atomic": 0.10549435807425539,
"volume": 1213.3350288733293,
"volume_molar": 5.708495572588948,
"formula_full": "Co4 B4 H72 N24 Cl8 F16",
"formula_reduced": "CoBH18N6(ClF2)2",
"formula_anonymous": "ABC2D4E6F18",
"energy": -675.7885618399999,
"energy_per_atom": -5.2795981393749996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -648.26856184,
"band_gap": 3.1185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.641000Z",
"spacegroup": 14
},
{
"id": "mp-759783",
"created_at": "2022-09-04T14:45:27.727457Z",
"structure_string": "Li6 V3 Cr3 P6 O24 F6\n1.0\n5.370812 0.000000 0.000000\n-2.507451 6.971855 0.000000\n-0.686410 -1.388660 14.468167\nLi V Cr P O F\n6 3 3 6 24 6\ndirect\n0.600508 0.215525 0.026805 Li\n0.731796 0.117735 0.306746 Li\n0.934091 0.549346 0.361011 Li\n0.066599 0.450324 0.639194 Li\n0.266793 0.882978 0.693833 Li\n0.400149 0.783865 0.972466 Li\n0.000058 0.999470 0.999330 V\n0.665980 0.666541 0.166909 V\n0.666328 0.666767 0.666445 V\n0.333663 0.333769 0.334007 Cr\n0.000545 0.000206 0.499935 Cr\n0.333496 0.333298 0.833278 Cr\n0.025719 0.383558 0.147084 P\n0.308718 0.950574 0.187260 P\n0.639598 0.280628 0.519978 P\n0.359428 0.718671 0.479286 P\n0.692382 0.052927 0.812885 P\n0.974059 0.613476 0.853438 P\n0.932478 0.179402 0.094163 O\n0.296237 0.510066 0.118898 O\n0.801977 0.459979 0.116559 O\n0.304054 0.968181 0.080242 O\n0.402284 0.155031 0.238869 O\n0.032125 0.365516 0.253850 O\n0.037024 0.823515 0.214543 O\n0.531694 0.873004 0.217739 O\n0.633631 0.300092 0.413038 O\n0.263871 0.513139 0.427789 O\n0.132863 0.793073 0.449581 O\n0.368918 0.156312 0.548038 O\n0.630958 0.843818 0.451860 O\n0.866996 0.207542 0.549822 O\n0.733986 0.486238 0.572479 O\n0.364417 0.698537 0.586436 O\n0.465534 0.125987 0.782544 O\n0.963927 0.177124 0.785477 O\n0.969456 0.635210 0.746703 O\n0.599089 0.847072 0.760842 O\n0.696432 0.032566 0.919737 O\n0.200760 0.540293 0.883824 O\n0.702862 0.489266 0.881194 O\n0.068538 0.819095 0.905807 O\n0.708349 0.781074 0.044143 F\n0.045822 0.115926 0.378906 F\n0.620053 0.548431 0.290017 F\n0.373668 0.445528 0.713087 F\n0.959406 0.888115 0.620031 F\n0.292679 0.221207 0.953897 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.170182900221678,
"density_atomic": 0.08860116403949496,
"volume": 541.7536047111465,
"volume_molar": 6.796909301683175,
"formula_full": "Li6 V3 Cr3 P6 O24 F6",
"formula_reduced": "Li2VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -364.64629659,
"energy_per_atom": -7.596797845625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.28929659,
"band_gap": 1.7907000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.655000Z",
"spacegroup": 1
}
]
}