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=-energy&page=10251",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10249",
"results": [
{
"id": "mp-764874",
"created_at": "2022-09-04T14:47:40.395617Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.304334 0.000000 0.000000\n-0.096298 -9.031378 0.000000\n2.486018 4.453917 10.174366\nLi Fe B O\n3 8 8 24\ndirect\n0.165200 0.838258 0.652900 Li\n0.602414 0.950310 0.913815 Li\n0.673906 0.335482 0.654579 Li\n0.403121 0.731165 0.133627 Fe\n0.091450 0.774544 0.886388 Fe\n0.852519 0.855220 0.377539 Fe\n0.650373 0.649445 0.623834 Fe\n0.349292 0.348784 0.367008 Fe\n0.149142 0.158025 0.625917 Fe\n0.910779 0.226013 0.132011 Fe\n0.594942 0.275070 0.879992 Fe\n0.655059 0.983952 0.631916 B\n0.885553 0.892009 0.127316 B\n0.140360 0.488973 0.624563 B\n0.403218 0.397311 0.127573 B\n0.860450 0.522716 0.384194 B\n0.591041 0.606079 0.872191 B\n0.355095 0.019482 0.380510 B\n0.104969 0.103375 0.870626 B\n0.119312 0.851673 0.091558 O\n0.476566 0.875614 0.339338 O\n0.220335 0.962954 0.860093 O\n0.527187 0.855009 0.638259 O\n0.882223 0.961976 0.586785 O\n0.781914 0.797379 0.180984 O\n0.299572 0.538416 0.139310 O\n0.033964 0.640015 0.660128 O\n0.691119 0.710361 0.823702 O\n0.632855 0.521786 0.430263 O\n0.959512 0.661579 0.387293 O\n0.402012 0.658941 0.940636 O\n0.612826 0.348159 0.068965 O\n0.380636 0.477232 0.588005 O\n0.305292 0.295827 0.176865 O\n0.979868 0.380103 0.342438 O\n0.681945 0.456878 0.845578 O\n0.221595 0.213859 0.837109 O\n0.128835 0.017384 0.422538 O\n0.459527 0.159673 0.386142 O\n0.014969 0.362252 0.627482 O\n0.758894 0.011426 0.101824 O\n0.557190 0.135249 0.671639 O\n0.868261 0.131424 0.907972 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.195846431830568,
"density_atomic": 0.08822186143763289,
"volume": 487.40753481378533,
"volume_molar": 6.826132051472594,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.40416837,
"energy_per_atom": -7.962887636511628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.86816837,
"band_gap": 1.566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.974967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.269000Z",
"spacegroup": 1
},
{
"id": "mp-1199296",
"created_at": "2022-09-04T14:43:17.251514Z",
"structure_string": "Gd5 P12 Ru19\n1.0\n6.284878 -10.885728 0.000000\n6.284878 10.885728 0.000000\n0.000000 0.000000 3.993165\nGd P Ru\n5 12 19\ndirect\n0.183333 0.183333 0.500000 Gd\n0.816667 0.000000 0.500000 Gd\n0.000000 0.816667 0.500000 Gd\n0.333333 0.666667 0.000000 Gd\n0.666667 0.333333 0.000000 Gd\n0.814698 0.814698 0.000000 P\n0.185302 0.000000 0.000000 P\n0.000000 0.185302 0.000000 P\n0.171905 0.477363 0.500000 P\n0.522637 0.694542 0.500000 P\n0.305458 0.828095 0.500000 P\n0.694542 0.522637 0.500000 P\n0.828095 0.305458 0.500000 P\n0.477363 0.171905 0.500000 P\n0.373504 0.373504 0.000000 P\n0.626496 0.000000 0.000000 P\n0.000000 0.626496 0.000000 P\n0.554599 0.554599 0.000000 Ru\n0.445401 0.000000 0.000000 Ru\n0.000000 0.445401 0.000000 Ru\n0.716236 0.716236 0.500000 Ru\n0.283764 0.000000 0.500000 Ru\n0.000000 0.283764 0.500000 Ru\n0.184651 0.377381 0.000000 Ru\n0.622619 0.807270 0.000000 Ru\n0.192730 0.815349 0.000000 Ru\n0.807270 0.622619 0.000000 Ru\n0.815349 0.192730 0.000000 Ru\n0.377381 0.184651 0.000000 Ru\n0.366376 0.491413 0.500000 Ru\n0.508587 0.874963 0.500000 Ru\n0.125037 0.633624 0.500000 Ru\n0.874963 0.508587 0.500000 Ru\n0.633624 0.125037 0.500000 Ru\n0.491413 0.366376 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Gd",
"P",
"Ru"
],
"chemical_system": "Gd-P-Ru",
"density": 9.35520999445012,
"density_atomic": 0.06588717986128892,
"volume": 546.3885398614744,
"volume_molar": 9.140079713046305,
"formula_full": "Gd5 P12 Ru19",
"formula_reduced": "Gd5P12Ru19",
"formula_anonymous": "A5B12C19",
"energy": -342.40794963,
"energy_per_atom": -9.511331934166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.40794963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9400174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.900000Z",
"spacegroup": 189
},
{
"id": "mp-759167",
"created_at": "2022-09-04T14:43:15.873124Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.257395 0.000000 0.000000\n0.155122 9.122295 0.000000\n0.117080 0.086916 10.137782\nLi Fe B O\n3 8 8 24\ndirect\n0.182065 0.169361 0.142852 Li\n0.321891 0.333500 0.411668 Li\n0.659533 0.673187 0.657134 Li\n0.154352 0.849393 0.630106 Fe\n0.182216 0.503984 0.128212 Fe\n0.329968 0.999072 0.868916 Fe\n0.327818 0.670711 0.378848 Fe\n0.663078 0.334749 0.635047 Fe\n0.673119 0.995357 0.122954 Fe\n0.830240 0.152908 0.384340 Fe\n0.832653 0.491987 0.883386 Fe\n0.168305 0.505406 0.621426 B\n0.169746 0.836981 0.133266 B\n0.338860 0.001806 0.371846 B\n0.324050 0.665125 0.873811 B\n0.658711 0.995850 0.627431 B\n0.673267 0.323420 0.129888 B\n0.829808 0.493875 0.378640 B\n0.829345 0.166792 0.883866 B\n0.091588 0.501272 0.349502 O\n0.084927 0.148111 0.891667 O\n0.218914 0.801473 0.841819 O\n0.241216 0.874644 0.422457 O\n0.192369 0.129146 0.360717 O\n0.169104 0.556891 0.925749 O\n0.298677 0.376878 0.603805 O\n0.314299 0.958211 0.089041 O\n0.281211 0.638266 0.581743 O\n0.290997 0.713270 0.183681 O\n0.415229 0.328101 0.144355 O\n0.411843 0.010480 0.678799 O\n0.590741 0.005277 0.326310 O\n0.577452 0.636951 0.850340 O\n0.720145 0.296205 0.838277 O\n0.728469 0.356287 0.410500 O\n0.674830 0.613805 0.380518 O\n0.667870 0.055200 0.928907 O\n0.814418 0.437914 0.078556 O\n0.784027 0.865016 0.628771 O\n0.767439 0.122005 0.572498 O\n0.812133 0.194151 0.168825 O\n0.913245 0.847084 0.127055 O\n0.918689 0.510006 0.673872 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2037636722026304,
"density_atomic": 0.08844041814802915,
"volume": 486.2030381632499,
"volume_molar": 6.809263101764518,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.41599103,
"energy_per_atom": -7.963162582093023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.87999103,
"band_gap": 1.4476,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9720301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.662000Z",
"spacegroup": 1
},
{
"id": "mp-21620",
"created_at": "2022-09-04T14:39:43.221497Z",
"structure_string": "U8 Si20 Tc12\n1.0\n10.940312 0.000000 0.000000\n0.000000 10.940312 0.000000\n0.000000 0.000000 5.481391\nU Si Tc\n8 20 12\ndirect\n0.235582 0.073688 0.500000 U\n0.764418 0.926312 0.500000 U\n0.926312 0.235582 0.500000 U\n0.073688 0.764418 0.500000 U\n0.573688 0.735582 0.000000 U\n0.735582 0.426312 0.000000 U\n0.264418 0.573688 0.000000 U\n0.426312 0.264418 0.000000 U\n0.500000 0.500000 0.765286 Si\n0.000000 0.000000 0.734714 Si\n0.500000 0.500000 0.234714 Si\n0.000000 0.000000 0.265286 Si\n0.674177 0.174177 0.750000 Si\n0.174177 0.325823 0.750000 Si\n0.825823 0.674177 0.750000 Si\n0.325823 0.825823 0.750000 Si\n0.325823 0.825823 0.250000 Si\n0.825823 0.674177 0.250000 Si\n0.174177 0.325823 0.250000 Si\n0.674177 0.174177 0.250000 Si\n0.475434 0.184250 0.500000 Si\n0.524566 0.815750 0.500000 Si\n0.815750 0.475434 0.500000 Si\n0.315750 0.024566 0.000000 Si\n0.684250 0.975434 0.000000 Si\n0.975434 0.315750 0.000000 Si\n0.024566 0.684250 0.000000 Si\n0.184250 0.524566 0.500000 Si\n0.141975 0.875611 0.000000 Tc\n0.500000 0.000000 0.750000 Tc\n0.000000 0.500000 0.250000 Tc\n0.500000 0.000000 0.250000 Tc\n0.358025 0.375611 0.500000 Tc\n0.641975 0.624389 0.500000 Tc\n0.624389 0.358025 0.500000 Tc\n0.375611 0.641975 0.500000 Tc\n0.875611 0.858025 0.000000 Tc\n0.858025 0.124389 0.000000 Tc\n0.124389 0.141975 0.000000 Tc\n0.000000 0.500000 0.750000 Tc\n",
"nsites": 40,
"nelements": 3,
"elements": [
"U",
"Si",
"Tc"
],
"chemical_system": "Si-Tc-U",
"density": 9.217896749625782,
"density_atomic": 0.06096910135418385,
"volume": 656.0700274657255,
"volume_molar": 9.877365134539161,
"formula_full": "U8 Si20 Tc12",
"formula_reduced": "U2Si5Tc3",
"formula_anonymous": "A2B3C5",
"energy": -342.41608346,
"energy_per_atom": -8.5604020865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.83608346000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5614375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.842000Z",
"spacegroup": 128
},
{
"id": "mp-764971",
"created_at": "2022-09-04T14:39:39.636319Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.228105 0.000000 0.000000\n-0.099270 9.159065 0.000000\n-2.546529 -4.434294 10.174216\nLi Fe B O\n3 8 8 24\ndirect\n0.636631 0.972361 0.607696 Li\n0.100569 0.737144 0.835012 Li\n0.326253 0.001392 0.350423 Li\n0.638535 0.645731 0.617022 Fe\n0.396551 0.072236 0.124582 Fe\n0.837892 0.838396 0.370773 Fe\n0.106281 0.423427 0.869405 Fe\n0.889096 0.565704 0.122165 Fe\n0.152572 0.155578 0.618373 Fe\n0.353266 0.356512 0.374542 Fe\n0.602962 0.935146 0.869112 Fe\n0.652142 0.305204 0.616623 B\n0.390568 0.394108 0.119849 B\n0.857244 0.180192 0.365882 B\n0.104703 0.099210 0.869275 B\n0.142839 0.827057 0.633761 B\n0.885812 0.897541 0.123141 B\n0.336968 0.688829 0.372800 B\n0.608910 0.607916 0.877251 B\n0.152820 0.934487 0.145435 O\n0.303500 0.287826 0.168886 O\n0.200857 0.472457 0.066562 O\n0.474181 0.830236 0.396562 O\n0.462530 0.577394 0.413999 O\n0.572864 0.161453 0.325489 O\n0.921436 0.341912 0.679987 O\n0.646007 0.416594 0.123649 O\n0.786993 0.782264 0.155006 O\n0.007684 0.924994 0.580902 O\n0.020377 0.712522 0.656094 O\n0.707600 0.982793 0.068621 O\n0.269179 0.002297 0.919830 O\n0.997563 0.302386 0.361523 O\n0.979486 0.069024 0.406353 O\n0.217231 0.210886 0.837835 O\n0.345682 0.588627 0.869990 O\n0.069854 0.657649 0.313025 O\n0.424948 0.850721 0.672574 O\n0.526904 0.408303 0.564458 O\n0.519452 0.167825 0.601716 O\n0.788548 0.518600 0.921841 O\n0.712228 0.720468 0.838944 O\n0.840438 0.073784 0.851628 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1972879063345063,
"density_atomic": 0.088261653576168,
"volume": 487.1877905946083,
"volume_molar": 6.823054538404966,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.42476979,
"energy_per_atom": -7.963366739302327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.88876979,
"band_gap": 1.5276,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9788698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.313000Z",
"spacegroup": 1
},
{
"id": "mp-1177681",
"created_at": "2022-09-04T14:40:39.902605Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.225949 0.000000 0.000000\n-0.099101 9.073919 0.000000\n-2.602074 -4.435152 10.161842\nLi Fe B O\n3 8 8 24\ndirect\n0.384871 0.726611 0.097079 Li\n0.826823 0.492640 0.339853 Li\n0.609351 0.248360 0.836397 Li\n0.642957 0.644378 0.621181 Fe\n0.384031 0.074220 0.123583 Fe\n0.857980 0.850414 0.370145 Fe\n0.122128 0.447984 0.865329 Fe\n0.884637 0.550493 0.113254 Fe\n0.135307 0.149532 0.618676 Fe\n0.335365 0.340180 0.372566 Fe\n0.607527 0.925650 0.872504 Fe\n0.648591 0.316869 0.627157 B\n0.388401 0.400352 0.126734 B\n0.835288 0.186642 0.370522 B\n0.108323 0.103285 0.870042 B\n0.146806 0.811651 0.621644 B\n0.889808 0.893513 0.121770 B\n0.357913 0.684724 0.373812 B\n0.607433 0.605826 0.874245 B\n0.149857 0.905650 0.122096 O\n0.262390 0.285016 0.155361 O\n0.242474 0.502884 0.079894 O\n0.497980 0.798849 0.356384 O\n0.491906 0.577380 0.420614 O\n0.563703 0.151021 0.314127 O\n0.922790 0.324789 0.658785 O\n0.656606 0.412237 0.148956 O\n0.788256 0.791811 0.170781 O\n0.035851 0.921553 0.570673 O\n0.992981 0.691870 0.621777 O\n0.708205 0.978154 0.068669 O\n0.285443 0.016124 0.922171 O\n0.967954 0.319405 0.378618 O\n0.966958 0.079250 0.420297 O\n0.214666 0.205111 0.823181 O\n0.367983 0.633006 0.900890 O\n0.079874 0.668896 0.343370 O\n0.423655 0.829064 0.671727 O\n0.528139 0.423691 0.579117 O\n0.500788 0.205092 0.645098 O\n0.749035 0.487150 0.899590 O\n0.720854 0.706903 0.825759 O\n0.843148 0.086584 0.864166 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2325528762434708,
"density_atomic": 0.08923514881609068,
"volume": 481.87290065062723,
"volume_molar": 6.748619618947844,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.42645964,
"energy_per_atom": -7.963406038139535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.89045964,
"band_gap": 1.6148999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9754719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.664000Z",
"spacegroup": 1
},
{
"id": "mp-761241",
"created_at": "2022-09-04T14:41:45.979921Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.242709 0.000000 0.000000\n0.139823 9.103530 0.000000\n0.044723 0.145352 10.214116\nLi Fe B O\n3 8 8 24\ndirect\n0.323409 0.330897 0.407213 Li\n0.661158 0.678368 0.667705 Li\n0.686019 0.672863 0.168812 Li\n0.164368 0.845443 0.626701 Fe\n0.172078 0.496637 0.125832 Fe\n0.327161 0.993564 0.880680 Fe\n0.311440 0.666930 0.380972 Fe\n0.673704 0.330952 0.629184 Fe\n0.672598 0.008300 0.128287 Fe\n0.841296 0.151659 0.375660 Fe\n0.823103 0.493210 0.881308 Fe\n0.167509 0.505313 0.624989 B\n0.170789 0.826090 0.124218 B\n0.342081 0.005447 0.378680 B\n0.321457 0.668394 0.874549 B\n0.658888 0.997372 0.630247 B\n0.671956 0.334661 0.133037 B\n0.828870 0.491972 0.374379 B\n0.827539 0.162918 0.874544 B\n0.091253 0.486270 0.337637 O\n0.084622 0.142723 0.873081 O\n0.192396 0.798245 0.831059 O\n0.246082 0.877258 0.436645 O\n0.212926 0.135047 0.385254 O\n0.179420 0.558882 0.936450 O\n0.315987 0.381807 0.614133 O\n0.327670 0.936368 0.074465 O\n0.279809 0.642091 0.597196 O\n0.295636 0.696733 0.167250 O\n0.412920 0.346211 0.142096 O\n0.411023 0.993022 0.681505 O\n0.579949 0.995697 0.316547 O\n0.575074 0.654260 0.853749 O\n0.716532 0.289126 0.820523 O\n0.718668 0.364459 0.428144 O\n0.689799 0.616568 0.352827 O\n0.668993 0.056307 0.931039 O\n0.810581 0.459923 0.094601 O\n0.803927 0.870397 0.628604 O\n0.750278 0.128033 0.582057 O\n0.799704 0.204746 0.162135 O\n0.912311 0.842175 0.130596 O\n0.907878 0.502774 0.656815 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.195300996232162,
"density_atomic": 0.08820680459907318,
"volume": 487.49073493193765,
"volume_molar": 6.827297267339484,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.43429257,
"energy_per_atom": -7.963588199302326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.89829257,
"band_gap": 1.3929000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.9713668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.717000Z",
"spacegroup": 1
},
{
"id": "mp-849733",
"created_at": "2022-09-04T14:44:26.003728Z",
"structure_string": "Li4 V4 P8 O28\n1.0\n0.682174 5.765024 -0.326736\n-7.586747 3.620914 7.338254\n6.116628 -2.424501 5.838345\nLi V P O\n4 4 8 28\ndirect\n0.676288 0.234513 0.587928 Li\n0.176594 0.734564 0.088182 Li\n0.323722 0.765489 0.412079 Li\n0.823407 0.265438 0.911823 Li\n0.251299 0.450329 0.646629 V\n0.748698 0.549661 0.353366 V\n0.751360 0.950393 0.146630 V\n0.248628 0.049611 0.853363 V\n0.199384 0.018682 0.212926 P\n0.699142 0.518699 0.712871 P\n0.800614 0.981316 0.787074 P\n0.300858 0.481299 0.287130 P\n0.174336 0.166159 0.517372 P\n0.674514 0.666293 0.017326 P\n0.825666 0.833844 0.482627 P\n0.325484 0.333708 0.982673 P\n0.058122 0.920969 0.863904 O\n0.558396 0.420985 0.363877 O\n0.941870 0.079029 0.136096 O\n0.441604 0.579009 0.636122 O\n0.381780 0.019917 0.108337 O\n0.881554 0.519967 0.608277 O\n0.618215 0.980085 0.891659 O\n0.118438 0.480032 0.391721 O\n0.292148 0.099374 0.368726 O\n0.791878 0.599434 0.868675 O\n0.707851 0.900629 0.631273 O\n0.208117 0.400568 0.131322 O\n0.909913 0.203830 0.468029 O\n0.410092 0.704139 0.968233 O\n0.090089 0.796178 0.531974 O\n0.589906 0.295860 0.031769 O\n0.178225 0.889528 0.243720 O\n0.677985 0.389489 0.743535 O\n0.821787 0.110468 0.756287 O\n0.322027 0.610509 0.256470 O\n0.317749 0.272840 0.568996 O\n0.818035 0.772915 0.068943 O\n0.682262 0.727159 0.431004 O\n0.181961 0.227088 0.931054 O\n0.733514 0.929270 0.359412 O\n0.233242 0.429201 0.859373 O\n0.266486 0.070731 0.640586 O\n0.766762 0.570800 0.140627 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.841494382794549,
"density_atomic": 0.08119486749947562,
"volume": 541.9061740606223,
"volume_molar": 7.4168983156957475,
"formula_full": "Li4 V4 P8 O28",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.44064079,
"energy_per_atom": -7.782741836136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.40464079,
"band_gap": 2.5161,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.506000Z",
"spacegroup": 2
},
{
"id": "mp-556578",
"created_at": "2022-09-04T14:40:24.213971Z",
"structure_string": "Cd8 I16 O48\n1.0\n5.597489 0.000000 0.000000\n0.000000 11.348237 0.000000\n0.000000 0.000000 17.879559\nCd I O\n8 16 48\ndirect\n0.273366 0.632083 0.111491 Cd\n0.219669 0.849157 0.940703 Cd\n0.780331 0.349157 0.059297 Cd\n0.726634 0.632083 0.611491 Cd\n0.273366 0.132083 0.388509 Cd\n0.726634 0.132083 0.888509 Cd\n0.780331 0.849157 0.440703 Cd\n0.219669 0.349157 0.559297 Cd\n0.271702 0.376291 0.197201 I\n0.320673 0.363234 0.890784 I\n0.785323 0.607062 0.969901 I\n0.197718 0.621185 0.776716 I\n0.679327 0.863234 0.109216 I\n0.728298 0.376291 0.697201 I\n0.728298 0.876291 0.802799 I\n0.785323 0.107062 0.530099 I\n0.197718 0.121185 0.723284 I\n0.214677 0.607062 0.469901 I\n0.802282 0.121185 0.223284 I\n0.320673 0.863234 0.609216 I\n0.271702 0.876291 0.302799 I\n0.802282 0.621185 0.276716 I\n0.679327 0.363234 0.390784 I\n0.214677 0.107062 0.030099 I\n0.485198 0.795068 0.850252 O\n0.111963 0.434134 0.113698 O\n0.576882 0.518378 0.711017 O\n0.460209 0.801489 0.523377 O\n0.989482 0.691001 0.351079 O\n0.576882 0.018378 0.788983 O\n0.964907 0.693185 0.515454 O\n0.937756 0.465357 0.958030 O\n0.989482 0.191001 0.148921 O\n0.514802 0.795068 0.350252 O\n0.010518 0.191001 0.648921 O\n0.464380 0.290160 0.326583 O\n0.937756 0.965357 0.541970 O\n0.539791 0.801489 0.023376 O\n0.960335 0.183478 0.304258 O\n0.888037 0.934134 0.886302 O\n0.039665 0.183478 0.804258 O\n0.464380 0.790160 0.173417 O\n0.039665 0.683478 0.695742 O\n0.960335 0.683478 0.195742 O\n0.443799 0.512982 0.890732 O\n0.535620 0.290160 0.826583 O\n0.535620 0.790160 0.673417 O\n0.625610 0.053344 0.445886 O\n0.077153 0.470012 0.779178 O\n0.556201 0.012982 0.109268 O\n0.556201 0.512982 0.390732 O\n0.443799 0.012982 0.609268 O\n0.625610 0.553344 0.054114 O\n0.374390 0.553344 0.554114 O\n0.010518 0.691001 0.851079 O\n0.111963 0.934134 0.386302 O\n0.964907 0.193185 0.984546 O\n0.035093 0.193185 0.484546 O\n0.374390 0.053344 0.945886 O\n0.922847 0.470012 0.279178 O\n0.035093 0.693185 0.015454 O\n0.062244 0.965357 0.041970 O\n0.077153 0.970012 0.720822 O\n0.423118 0.018378 0.288983 O\n0.423118 0.518378 0.211017 O\n0.922847 0.970012 0.220822 O\n0.485198 0.295068 0.649748 O\n0.539791 0.301489 0.476623 O\n0.514802 0.295068 0.149748 O\n0.888037 0.434134 0.613698 O\n0.460209 0.301489 0.976623 O\n0.062244 0.465357 0.458030 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"I",
"O"
],
"chemical_system": "Cd-I-O",
"density": 5.406372061651161,
"density_atomic": 0.06339486010101117,
"volume": 1135.7387631312333,
"volume_molar": 9.499414858561924,
"formula_full": "Cd8 I16 O48",
"formula_reduced": "Cd(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -342.4420837,
"energy_per_atom": -4.756140051388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.4660837,
"band_gap": 3.2417,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.184000Z",
"spacegroup": 29
},
{
"id": "mp-1200505",
"created_at": "2022-09-04T14:45:03.234752Z",
"structure_string": "Na4 Ti4 Si8 O26\n1.0\n4.374977 12.421376 0.000000\n-4.374977 12.421376 0.000000\n0.000000 0.888963 5.186756\nNa Ti Si O\n4 4 8 26\ndirect\n0.049005 0.652678 0.299993 Na\n0.652678 0.049005 0.799993 Na\n0.950995 0.347322 0.700007 Na\n0.347322 0.950995 0.200007 Na\n0.741785 0.558254 0.211588 Ti\n0.558254 0.741785 0.711588 Ti\n0.258215 0.441746 0.788412 Ti\n0.441746 0.258215 0.288412 Ti\n0.859388 0.674342 0.774403 Si\n0.674342 0.859388 0.274403 Si\n0.140612 0.325658 0.225597 Si\n0.325658 0.140612 0.725597 Si\n0.037878 0.833874 0.778915 Si\n0.833874 0.037878 0.278915 Si\n0.962122 0.166126 0.221085 Si\n0.166126 0.962122 0.721085 Si\n0.148332 0.851668 0.750000 O\n0.851668 0.148332 0.250000 O\n0.958101 0.887828 0.500697 O\n0.887828 0.958101 0.000697 O\n0.041899 0.112172 0.499303 O\n0.112172 0.041899 0.999303 O\n0.788475 0.795823 0.507587 O\n0.795823 0.788475 0.007587 O\n0.211525 0.204177 0.492413 O\n0.204177 0.211525 0.992413 O\n0.682990 0.550778 0.543728 O\n0.550778 0.682990 0.043728 O\n0.317010 0.449222 0.456272 O\n0.449222 0.317010 0.956272 O\n0.945913 0.468311 0.270761 O\n0.468311 0.945913 0.770761 O\n0.054087 0.531689 0.729239 O\n0.531689 0.054087 0.229239 O\n0.782734 0.617888 0.829422 O\n0.617888 0.782734 0.329422 O\n0.217266 0.382112 0.170578 O\n0.382112 0.217266 0.670578 O\n0.862445 0.346494 0.127745 O\n0.346494 0.862445 0.627745 O\n0.137555 0.653506 0.872255 O\n0.653506 0.137555 0.372255 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Ti",
"density": 2.7220408973851096,
"density_atomic": 0.07450372626017895,
"volume": 563.7301932165012,
"volume_molar": 8.083006129075638,
"formula_full": "Na4 Ti4 Si8 O26",
"formula_reduced": "Na2Ti2Si4O13",
"formula_anonymous": "A2B2C4D13",
"energy": -342.44802804999995,
"energy_per_atom": -8.153524477380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.58602805,
"band_gap": 3.5136000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.644000Z",
"spacegroup": 15
},
{
"id": "mp-557654",
"created_at": "2022-09-04T14:41:19.585464Z",
"structure_string": "Rb4 Cr8 Bi4 O32\n1.0\n5.765687 0.000000 0.000000\n0.000000 10.259616 0.000000\n0.000000 0.000000 13.454281\nRb Cr Bi O\n4 8 4 32\ndirect\n0.250000 0.580374 0.750000 Rb\n0.250000 0.919626 0.250000 Rb\n0.750000 0.080374 0.750000 Rb\n0.750000 0.419626 0.250000 Rb\n0.734635 0.414542 0.917372 Cr\n0.265365 0.585458 0.082628 Cr\n0.734635 0.085458 0.082628 Cr\n0.265365 0.914542 0.917372 Cr\n0.234635 0.914542 0.582628 Cr\n0.765365 0.414542 0.582628 Cr\n0.765365 0.085458 0.417372 Cr\n0.234635 0.585458 0.417372 Cr\n0.295737 0.250000 0.500000 Bi\n0.795737 0.750000 0.000000 Bi\n0.204263 0.250000 0.000000 Bi\n0.704263 0.750000 0.500000 Bi\n0.472658 0.340388 0.900421 O\n0.816768 0.102346 0.966898 O\n0.059636 0.655052 0.149997 O\n0.940364 0.155052 0.149997 O\n0.210853 0.425901 0.389927 O\n0.972658 0.840388 0.599579 O\n0.289147 0.074099 0.889927 O\n0.316768 0.602346 0.533102 O\n0.183232 0.897654 0.033102 O\n0.559636 0.344948 0.649997 O\n0.816768 0.397654 0.033102 O\n0.683232 0.397654 0.466898 O\n0.527342 0.840388 0.900421 O\n0.559636 0.155052 0.350003 O\n0.440364 0.655052 0.350003 O\n0.210853 0.074099 0.610073 O\n0.183232 0.602346 0.966898 O\n0.710853 0.925901 0.110073 O\n0.472658 0.159612 0.099579 O\n0.972658 0.659612 0.400421 O\n0.940364 0.344948 0.850003 O\n0.789147 0.925901 0.389927 O\n0.789147 0.574099 0.610073 O\n0.059636 0.844948 0.850003 O\n0.683232 0.102346 0.533102 O\n0.027342 0.340388 0.599579 O\n0.289147 0.425901 0.110073 O\n0.440364 0.844948 0.649997 O\n0.027342 0.159612 0.400421 O\n0.710853 0.574099 0.889927 O\n0.316768 0.897654 0.466898 O\n0.527342 0.659612 0.099579 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O-Rb",
"density": 4.3935105844739475,
"density_atomic": 0.060311284068316255,
"volume": 795.8709674565887,
"volume_molar": 9.985097901710324,
"formula_full": "Rb4 Cr8 Bi4 O32",
"formula_reduced": "RbCr2BiO8",
"formula_anonymous": "ABC2D8",
"energy": -342.45392157,
"energy_per_atom": -7.134456699375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.47792157,
"band_gap": 2.4169,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.114000Z",
"spacegroup": 52
},
{
"id": "mp-697905",
"created_at": "2022-09-04T14:39:09.761123Z",
"structure_string": "La8 Mg16 Ni8 H56\n1.0\n4.674816 0.000000 0.000000\n0.000000 13.968066 0.000000\n0.000000 9.279621 13.052791\nLa Mg Ni H\n8 16 8 56\ndirect\n0.767489 0.780348 0.507001 La\n0.267489 0.219652 0.992999 La\n0.232511 0.219652 0.492999 La\n0.732511 0.780348 0.007001 La\n0.758749 0.719101 0.787977 La\n0.258749 0.280899 0.712023 La\n0.241251 0.280899 0.212023 La\n0.741251 0.719101 0.287977 La\n0.258769 0.906571 0.590373 Mg\n0.758769 0.093429 0.909627 Mg\n0.741231 0.093429 0.409627 Mg\n0.241231 0.906571 0.090373 Mg\n0.253078 0.899875 0.788424 Mg\n0.753078 0.100125 0.711576 Mg\n0.746922 0.100125 0.211576 Mg\n0.246922 0.899875 0.288424 Mg\n0.236228 0.592876 0.498937 Mg\n0.736228 0.407124 0.001063 Mg\n0.763772 0.407124 0.501063 Mg\n0.263772 0.592876 0.998937 Mg\n0.260631 0.599541 0.691049 Mg\n0.760631 0.400459 0.808951 Mg\n0.739369 0.400459 0.308951 Mg\n0.239369 0.599541 0.191049 Mg\n0.778109 0.995360 0.613635 Ni\n0.278109 0.004640 0.886365 Ni\n0.221891 0.004640 0.386365 Ni\n0.721891 0.995360 0.113635 Ni\n0.724863 0.504809 0.608428 Ni\n0.224863 0.495191 0.891572 Ni\n0.275137 0.495191 0.391572 Ni\n0.775137 0.504809 0.108428 Ni\n0.726209 0.894503 0.598388 H\n0.226209 0.105497 0.901612 H\n0.273791 0.105497 0.401612 H\n0.773791 0.894503 0.098388 H\n0.697241 0.122230 0.518239 H\n0.197241 0.877770 0.981761 H\n0.302759 0.877770 0.481761 H\n0.802759 0.122230 0.018239 H\n0.099449 0.014972 0.631980 H\n0.599449 0.985028 0.868020 H\n0.900551 0.985028 0.368020 H\n0.400551 0.014972 0.131980 H\n0.631161 0.956251 0.717641 H\n0.131161 0.043749 0.782359 H\n0.368839 0.043749 0.282359 H\n0.868839 0.956251 0.217641 H\n0.727131 0.604588 0.488878 H\n0.227131 0.395412 0.011122 H\n0.272869 0.395412 0.511122 H\n0.772869 0.604588 0.988878 H\n0.782593 0.376730 0.642084 H\n0.282593 0.623270 0.857916 H\n0.217407 0.623270 0.357916 H\n0.717407 0.376730 0.142084 H\n0.407533 0.480449 0.653860 H\n0.907533 0.519551 0.846140 H\n0.592467 0.519551 0.346140 H\n0.092467 0.480449 0.153860 H\n0.868265 0.558002 0.662060 H\n0.368265 0.441998 0.837940 H\n0.131735 0.441998 0.337940 H\n0.631735 0.558002 0.162060 H\n0.262076 0.700450 0.539517 H\n0.762076 0.299550 0.960483 H\n0.737924 0.299550 0.460483 H\n0.237924 0.700450 0.039517 H\n0.013440 0.734568 0.652272 H\n0.513440 0.265432 0.847728 H\n0.986560 0.265432 0.347728 H\n0.486560 0.734568 0.152272 H\n0.269321 0.798597 0.739132 H\n0.769321 0.201403 0.760868 H\n0.730679 0.201403 0.260868 H\n0.230679 0.798597 0.239132 H\n0.494315 0.761662 0.887704 H\n0.994315 0.238338 0.612296 H\n0.505685 0.238338 0.112296 H\n0.005685 0.761662 0.387704 H\n0.538076 0.715994 0.659347 H\n0.038076 0.284006 0.840653 H\n0.461924 0.284006 0.340653 H\n0.961924 0.715994 0.159347 H\n0.967574 0.789088 0.873166 H\n0.467574 0.210912 0.626834 H\n0.032426 0.210912 0.126834 H\n0.532426 0.789088 0.373166 H\n",
"nsites": 88,
"nelements": 4,
"elements": [
"La",
"Mg",
"Ni",
"H"
],
"chemical_system": "H-La-Mg-Ni",
"density": 3.947381791359769,
"density_atomic": 0.10324724874797438,
"volume": 852.3229535617672,
"volume_molar": 5.832737271963529,
"formula_full": "La8 Mg16 Ni8 H56",
"formula_reduced": "LaMg2NiH7",
"formula_anonymous": "ABC2D7",
"energy": -342.4568363,
"energy_per_atom": -3.8915549579545456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.4328363,
"band_gap": 0.9506000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.776000Z",
"spacegroup": 14
}
]
}