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=is_stable&page=10388",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10386",
"results": [
{
"id": "mp-22369",
"created_at": "2022-09-04T14:39:39.181579Z",
"structure_string": "Fe2 Sb12 Pb8 S28\n1.0\n19.483874 0.000000 0.000000\n0.000000 4.043943 0.000000\n0.000000 0.621493 15.958818\nFe Sb Pb S\n2 12 8 28\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.440129 0.592502 0.317145 Sb\n0.446291 0.373484 0.896137 Sb\n0.946291 0.626516 0.603863 Sb\n0.940129 0.407498 0.182855 Sb\n0.059871 0.592502 0.817145 Sb\n0.053709 0.373484 0.396137 Sb\n0.559871 0.407498 0.682855 Sb\n0.553709 0.626516 0.103863 Sb\n0.660522 0.627787 0.872478 Sb\n0.160522 0.372213 0.627522 Sb\n0.339478 0.372213 0.127522 Sb\n0.839478 0.627787 0.372478 Sb\n0.863160 0.037492 0.817406 Pb\n0.363160 0.962508 0.682594 Pb\n0.136840 0.962508 0.182594 Pb\n0.636840 0.037492 0.317406 Pb\n0.757581 0.064735 0.574959 Pb\n0.257581 0.935265 0.925041 Pb\n0.242419 0.935265 0.425041 Pb\n0.742419 0.064735 0.074959 Pb\n0.798548 0.106802 0.279762 S\n0.507088 0.031727 0.215097 S\n0.007088 0.968273 0.284903 S\n0.492912 0.968273 0.784903 S\n0.992912 0.031727 0.715097 S\n0.895771 0.062769 0.499917 S\n0.395771 0.937231 0.000083 S\n0.104229 0.937231 0.500083 S\n0.604229 0.062769 0.999917 S\n0.729987 0.584046 0.449963 S\n0.600636 0.984471 0.582214 S\n0.100636 0.015529 0.917786 S\n0.399364 0.015529 0.417786 S\n0.899364 0.984471 0.082214 S\n0.955973 0.525560 0.907051 S\n0.455973 0.474440 0.592949 S\n0.044027 0.474440 0.092949 S\n0.544027 0.525560 0.407051 S\n0.838154 0.557573 0.684264 S\n0.338154 0.442427 0.815736 S\n0.161846 0.442427 0.315736 S\n0.661846 0.557573 0.184264 S\n0.701452 0.106802 0.779762 S\n0.201452 0.893198 0.720238 S\n0.298548 0.893198 0.220238 S\n0.270013 0.415954 0.550037 S\n0.770013 0.584046 0.949963 S\n0.229987 0.415954 0.050037 S\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Fe",
"Sb",
"Pb",
"S"
],
"chemical_system": "Fe-Pb-S-Sb",
"density": 5.451699674417983,
"density_atomic": 0.03976389739905108,
"volume": 1257.4220152070202,
"volume_molar": 15.144744740599073,
"formula_full": "Fe2 Sb12 Pb8 S28",
"formula_reduced": "FeSb6(Pb2S7)2",
"formula_anonymous": "AB4C6D14",
"energy": -242.46795954,
"energy_per_atom": -4.8493591908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.38395954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.609000Z",
"spacegroup": 14
},
{
"id": "mp-17559",
"created_at": "2022-09-04T14:39:39.187332Z",
"structure_string": "Y8 Ti4 O20\n1.0\n3.718580 0.000000 0.000000\n0.000000 10.447097 0.000000\n0.000000 0.000000 11.351458\nY Ti O\n8 4 20\ndirect\n0.250000 0.136270 0.444267 Y\n0.750000 0.863730 0.555733 Y\n0.250000 0.636270 0.055733 Y\n0.750000 0.363730 0.944267 Y\n0.250000 0.115420 0.776659 Y\n0.750000 0.884580 0.223341 Y\n0.250000 0.615420 0.723341 Y\n0.750000 0.384580 0.276659 Y\n0.250000 0.174170 0.119647 Ti\n0.750000 0.825830 0.880353 Ti\n0.250000 0.674170 0.380353 Ti\n0.750000 0.325830 0.619647 Ti\n0.250000 0.264041 0.616928 O\n0.750000 0.735959 0.383072 O\n0.250000 0.764041 0.883072 O\n0.750000 0.235959 0.116928 O\n0.250000 0.507373 0.345489 O\n0.750000 0.492627 0.654511 O\n0.250000 0.007373 0.154511 O\n0.750000 0.992627 0.845489 O\n0.250000 0.256798 0.270687 O\n0.750000 0.743202 0.729313 O\n0.250000 0.756798 0.229313 O\n0.750000 0.243202 0.770687 O\n0.750000 0.006114 0.394932 O\n0.250000 0.993886 0.605068 O\n0.750000 0.506114 0.105068 O\n0.250000 0.493886 0.894932 O\n0.750000 0.275803 0.457599 O\n0.250000 0.724197 0.542401 O\n0.750000 0.775803 0.042401 O\n0.250000 0.224197 0.957599 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Y",
"Ti",
"O"
],
"chemical_system": "O-Ti-Y",
"density": 4.604109048352168,
"density_atomic": 0.07256472862749146,
"volume": 440.9855945892239,
"volume_molar": 8.298991636714378,
"formula_full": "Y8 Ti4 O20",
"formula_reduced": "Y2TiO5",
"formula_anonymous": "AB2C5",
"energy": -305.77963641,
"energy_per_atom": -9.5556136378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.03963641,
"band_gap": 3.2793,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.483000Z",
"spacegroup": 62
},
{
"id": "mp-1020124",
"created_at": "2022-09-04T14:39:39.189086Z",
"structure_string": "Mg16 Si16 O48\n1.0\n8.982055 0.000000 0.000000\n0.000000 5.256060 0.000000\n0.000000 0.072786 18.531279\nMg Si O\n16 16 48\ndirect\n0.348760 0.570758 0.874264 Mg\n0.848760 0.929242 0.125736 Mg\n0.651240 0.429242 0.125736 Mg\n0.151240 0.070758 0.874264 Mg\n0.990967 0.569496 0.874238 Mg\n0.490967 0.930504 0.125762 Mg\n0.009033 0.430504 0.125762 Mg\n0.509033 0.069496 0.874238 Mg\n0.348722 0.866800 0.374613 Mg\n0.848722 0.633200 0.625387 Mg\n0.651278 0.133200 0.625387 Mg\n0.151278 0.366800 0.374613 Mg\n0.990978 0.864485 0.379406 Mg\n0.490978 0.635515 0.620594 Mg\n0.009022 0.135515 0.620594 Mg\n0.509022 0.364485 0.379406 Mg\n0.839623 0.267676 0.977167 Si\n0.339623 0.232324 0.022833 Si\n0.160377 0.732324 0.022833 Si\n0.660377 0.767676 0.977167 Si\n0.661313 0.083767 0.273745 Si\n0.161313 0.416233 0.726255 Si\n0.338687 0.916233 0.726255 Si\n0.838687 0.583767 0.273745 Si\n0.338748 0.523380 0.227551 Si\n0.838748 0.976620 0.772449 Si\n0.661252 0.476620 0.772449 Si\n0.161252 0.023380 0.227551 Si\n0.836408 0.302403 0.473946 Si\n0.336408 0.197597 0.526054 Si\n0.163592 0.697597 0.526054 Si\n0.663592 0.802403 0.473946 Si\n0.839937 0.260139 0.065196 O\n0.339937 0.239861 0.934804 O\n0.160063 0.739861 0.934804 O\n0.660063 0.760139 0.065196 O\n0.997142 0.248518 0.936582 O\n0.497142 0.251482 0.063418 O\n0.002858 0.751482 0.063418 O\n0.502858 0.748518 0.936582 O\n0.718013 0.053167 0.946906 O\n0.218013 0.446833 0.053094 O\n0.281987 0.946833 0.053094 O\n0.781987 0.553167 0.946906 O\n0.662007 0.089302 0.185501 O\n0.162007 0.410698 0.814499 O\n0.337993 0.910698 0.814499 O\n0.837993 0.589302 0.185501 O\n0.505341 0.052210 0.314434 O\n0.005341 0.447790 0.685566 O\n0.494659 0.947790 0.685566 O\n0.994659 0.552210 0.314434 O\n0.713416 0.373165 0.303069 O\n0.213416 0.126835 0.696931 O\n0.286584 0.626835 0.696931 O\n0.786584 0.873165 0.303069 O\n0.341707 0.531291 0.316088 O\n0.841707 0.968709 0.683912 O\n0.658293 0.468709 0.683912 O\n0.158293 0.031291 0.316088 O\n0.487993 0.611520 0.185514 O\n0.987993 0.888480 0.814486 O\n0.512007 0.388480 0.814486 O\n0.012007 0.111520 0.185514 O\n0.292979 0.230002 0.200520 O\n0.792979 0.269998 0.799480 O\n0.707021 0.769998 0.799480 O\n0.207021 0.730002 0.200520 O\n0.838816 0.301866 0.562416 O\n0.338816 0.198134 0.437584 O\n0.161184 0.698134 0.437584 O\n0.661184 0.801866 0.562416 O\n0.981622 0.194407 0.433354 O\n0.481622 0.305593 0.566646 O\n0.018378 0.805593 0.566646 O\n0.518378 0.694407 0.433354 O\n0.696270 0.106960 0.448253 O\n0.196270 0.393040 0.551747 O\n0.303730 0.893040 0.551747 O\n0.803730 0.606960 0.448253 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.0486845611569504,
"density_atomic": 0.09144260044442587,
"volume": 874.8657585325333,
"volume_molar": 6.585705929983858,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -608.06239984,
"energy_per_atom": -7.600779998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.08639984,
"band_gap": 4.642100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.857000Z",
"spacegroup": 14
},
{
"id": "mp-1199831",
"created_at": "2022-09-04T14:39:39.210658Z",
"structure_string": "Na18 Al4 H54 O42\n1.0\n-8.883098 0.000000 0.000000\n3.780458 10.855716 0.000000\n-0.416714 -3.152328 -11.267598\nNa Al H O\n18 4 54 42\ndirect\n0.417925 0.968524 0.362003 Na\n0.582075 0.031476 0.637997 Na\n0.605802 0.774290 0.379810 Na\n0.394198 0.225710 0.620190 Na\n0.206253 0.676735 0.367730 Na\n0.793747 0.323265 0.632270 Na\n0.426542 0.491550 0.371482 Na\n0.573458 0.508450 0.628518 Na\n0.405589 0.966357 0.866199 Na\n0.594411 0.033643 0.133801 Na\n0.591116 0.777081 0.880274 Na\n0.408884 0.222919 0.119726 Na\n0.203639 0.679964 0.868745 Na\n0.796361 0.320036 0.131255 Na\n0.402637 0.485152 0.880254 Na\n0.597363 0.514848 0.119746 Na\n0.007174 0.599048 0.620258 Na\n0.992826 0.400952 0.379742 Na\n0.412386 0.726194 0.126672 Al\n0.587614 0.273806 0.873328 Al\n0.403703 0.724885 0.622699 Al\n0.596297 0.275115 0.377301 Al\n0.162082 0.777941 0.183873 H\n0.837918 0.222059 0.816127 H\n0.685228 0.870052 0.204265 H\n0.314772 0.129948 0.795735 H\n0.671271 0.716947 0.054873 H\n0.328729 0.283053 0.945127 H\n0.144951 0.594911 0.033985 H\n0.855049 0.405089 0.966015 H\n0.327555 0.540661 0.190928 H\n0.672445 0.459339 0.809072 H\n0.326742 0.874550 0.056967 H\n0.673258 0.125450 0.943033 H\n0.193594 0.830304 0.687244 H\n0.806406 0.169696 0.312756 H\n0.671612 0.879276 0.713356 H\n0.328388 0.120724 0.286644 H\n0.669810 0.718032 0.565279 H\n0.330190 0.281968 0.434721 H\n0.234082 0.500294 0.537099 H\n0.765918 0.499706 0.462901 H\n0.297854 0.547865 0.713425 H\n0.702146 0.452135 0.286575 H\n0.315803 0.866578 0.537310 H\n0.684197 0.133422 0.462690 H\n0.013330 0.909680 0.179452 H\n0.986670 0.090320 0.820548 H\n0.001689 0.942490 0.701501 H\n0.998311 0.057510 0.298499 H\n0.028563 0.526247 0.188009 H\n0.971437 0.473753 0.811991 H\n0.879069 0.023934 0.965854 H\n0.120931 0.976066 0.034146 H\n0.852488 0.936648 0.055471 H\n0.147512 0.063352 0.944529 H\n0.854116 0.734363 0.228299 H\n0.145884 0.265637 0.771701 H\n0.883339 0.608523 0.260843 H\n0.116661 0.391477 0.739157 H\n0.956823 0.791253 0.556062 H\n0.043177 0.208747 0.443938 H\n0.925973 0.718352 0.416981 H\n0.074027 0.281648 0.583019 H\n0.875287 0.037224 0.490388 H\n0.124713 0.962776 0.509612 H\n0.839785 0.941461 0.572105 H\n0.160215 0.058539 0.427895 H\n0.862488 0.687347 0.828470 H\n0.137512 0.312653 0.171530 H\n0.847917 0.762551 0.731216 H\n0.152083 0.237449 0.268784 H\n0.874703 0.590188 0.971009 H\n0.125297 0.409812 0.028991 H\n0.943920 0.745960 0.028402 H\n0.056080 0.254040 0.971598 H\n0.262078 0.789180 0.223148 O\n0.737922 0.210820 0.776852 O\n0.577926 0.866975 0.228398 O\n0.422074 0.133025 0.771602 O\n0.561858 0.666875 0.025059 O\n0.438142 0.333125 0.974941 O\n0.243116 0.573869 0.027943 O\n0.756884 0.426131 0.972057 O\n0.414334 0.616574 0.231997 O\n0.585666 0.383426 0.768003 O\n0.398759 0.830853 0.016775 O\n0.601241 0.169147 0.983225 O\n0.238859 0.777032 0.716746 O\n0.761141 0.222968 0.283254 O\n0.560029 0.866427 0.731601 O\n0.439971 0.133573 0.268399 O\n0.563023 0.668138 0.530033 O\n0.436977 0.331862 0.469967 O\n0.239702 0.576017 0.512459 O\n0.760298 0.423983 0.487541 O\n0.399375 0.617684 0.730052 O\n0.600625 0.382316 0.269948 O\n0.400548 0.830058 0.515480 O\n0.599452 0.169942 0.484520 O\n0.920500 0.859868 0.124621 O\n0.079500 0.140132 0.875379 O\n0.902325 0.879947 0.661165 O\n0.097675 0.120053 0.338835 O\n0.964731 0.524463 0.257270 O\n0.035269 0.475537 0.742730 O\n0.795219 0.973097 0.006509 O\n0.204781 0.026903 0.993491 O\n0.809087 0.671784 0.274593 O\n0.190913 0.328216 0.725407 O\n0.993850 0.731608 0.487922 O\n0.006150 0.268392 0.512078 O\n0.788938 0.969765 0.511759 O\n0.211062 0.030235 0.488241 O\n0.802798 0.680005 0.755175 O\n0.197202 0.319995 0.244825 O\n0.953519 0.670946 0.959913 O\n0.046481 0.329054 0.040087 O\n",
"nsites": 118,
"nelements": 4,
"elements": [
"Na",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Na-O",
"density": 1.9074803100943876,
"density_atomic": 0.10859947777036363,
"volume": 1086.5613944250636,
"volume_molar": 5.545275984414925,
"formula_full": "Na18 Al4 H54 O42",
"formula_reduced": "Na9Al2(H9O7)3",
"formula_anonymous": "A2B9C21D27",
"energy": -618.6432852,
"energy_per_atom": -5.242739705084746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -589.7892852,
"band_gap": 3.6299,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.9e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.247000Z",
"spacegroup": 2
},
{
"id": "mp-865658",
"created_at": "2022-09-04T14:39:39.250336Z",
"structure_string": "Li4 Pr4 Ge8\n1.0\n3.998124 0.000000 0.000000\n0.000000 7.856423 0.000000\n0.000000 0.000000 10.799636\nLi Pr Ge\n4 4 8\ndirect\n0.750000 0.509268 0.111030 Li\n0.750000 0.009268 0.388970 Li\n0.250000 0.990732 0.611030 Li\n0.250000 0.490732 0.888970 Li\n0.250000 0.139715 0.134114 Pr\n0.250000 0.639715 0.365886 Pr\n0.750000 0.360285 0.634114 Pr\n0.750000 0.860285 0.865886 Pr\n0.250000 0.719620 0.066834 Ge\n0.750000 0.842818 0.183385 Ge\n0.750000 0.342818 0.316615 Ge\n0.250000 0.219620 0.433166 Ge\n0.750000 0.780380 0.566834 Ge\n0.250000 0.657182 0.683385 Ge\n0.250000 0.157182 0.816615 Ge\n0.750000 0.280380 0.933166 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Pr",
"Ge"
],
"chemical_system": "Ge-Li-Pr",
"density": 5.7395404495632745,
"density_atomic": 0.04716607605149263,
"volume": 339.226862597862,
"volume_molar": 12.767949475859403,
"formula_full": "Li4 Pr4 Ge8",
"formula_reduced": "LiPrGe2",
"formula_anonymous": "ABC2",
"energy": -74.43014854,
"energy_per_atom": -4.65188428375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.43014854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.768000Z",
"spacegroup": 62
},
{
"id": "mp-631661",
"created_at": "2022-09-04T14:39:39.315899Z",
"structure_string": "Y2 Fe1 B1\n1.0\n0.000000 3.226110 3.226110\n3.226110 0.000000 3.226110\n3.226110 3.226110 0.000000\nY Fe B\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 B\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Fe",
"B"
],
"chemical_system": "B-Fe-Y",
"density": 6.045094221503624,
"density_atomic": 0.05956518316642735,
"volume": 67.15332325637026,
"volume_molar": 10.110169128791082,
"formula_full": "Y2 Fe1 B1",
"formula_reduced": "Y2FeB",
"formula_anonymous": "ABC2",
"energy": -25.45132994,
"energy_per_atom": -6.362832485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.45132994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9991606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.493000Z",
"spacegroup": 216
},
{
"id": "mp-756808",
"created_at": "2022-09-04T14:39:39.766706Z",
"structure_string": "Ti1 Mn3 O8\n1.0\n5.191884 -2.945467 0.000000\n5.191884 2.945467 0.000000\n3.520857 0.000000 4.820269\nTi Mn O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.731881 0.731881 0.731881 O\n0.234721 0.234721 0.726549 O\n0.234721 0.726549 0.234721 O\n0.268119 0.268119 0.268119 O\n0.726549 0.234721 0.234721 O\n0.765279 0.765279 0.273451 O\n0.765279 0.273451 0.765279 O\n0.273451 0.765279 0.765279 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 3.8371665599373075,
"density_atomic": 0.08139558206117156,
"volume": 147.42814899931042,
"volume_molar": 7.398608877167503,
"formula_full": "Ti1 Mn3 O8",
"formula_reduced": "TiMn3O8",
"formula_anonymous": "AB3C8",
"energy": -100.8227897,
"energy_per_atom": -8.401899141666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.3227897,
"band_gap": 1.2731,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.000214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.985000Z",
"spacegroup": 166
},
{
"id": "mp-29992",
"created_at": "2022-09-04T14:39:39.802671Z",
"structure_string": "As2 Pb2 F14\n1.0\n4.772202 0.000000 0.000000\n-0.113721 7.414923 0.000000\n-1.474334 -2.095719 7.235535\nAs Pb F\n2 2 14\ndirect\n0.647866 0.810625 0.711028 As\n0.352134 0.189375 0.288972 As\n0.181945 0.349794 0.804534 Pb\n0.818055 0.650206 0.195466 Pb\n0.139381 0.185475 0.068812 F\n0.436412 0.795076 0.490055 F\n0.563588 0.204924 0.509945 F\n0.506397 0.022896 0.811370 F\n0.493603 0.977104 0.188630 F\n0.372293 0.680412 0.760833 F\n0.860619 0.814525 0.931188 F\n0.278120 0.578430 0.085414 F\n0.076947 0.060100 0.337291 F\n0.202626 0.401584 0.389105 F\n0.721880 0.421570 0.914586 F\n0.797374 0.598416 0.610895 F\n0.627707 0.319588 0.239167 F\n0.923053 0.939900 0.662709 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"As",
"Pb",
"F"
],
"chemical_system": "As-F-Pb",
"density": 5.384515335223147,
"density_atomic": 0.07030341032427037,
"volume": 256.033098778225,
"volume_molar": 8.565929778119195,
"formula_full": "As2 Pb2 F14",
"formula_reduced": "AsPbF7",
"formula_anonymous": "ABC7",
"energy": -89.60661031000001,
"energy_per_atom": -4.978145017222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.13861031000002,
"band_gap": 4.0652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.299000Z",
"spacegroup": 2
},
{
"id": "mp-1272341",
"created_at": "2022-09-04T14:39:39.187301Z",
"structure_string": "Co4 P4 H24 N4 O20\n1.0\n5.675900 -0.000080 0.000108\n-0.000162 8.941652 0.001673\n0.000208 0.002400 9.614286\nCo P H N O\n4 4 24 4 20\ndirect\n0.499979 0.020294 0.764494 Co\n0.999999 0.975730 0.510676 Co\n0.499993 0.024742 0.259822 Co\n0.000011 0.979558 0.013481 Co\n0.499985 0.806389 0.045425 P\n0.500028 0.809129 0.545579 P\n0.999968 0.191943 0.295801 P\n0.999957 0.192466 0.795374 P\n0.500000 0.542890 0.416513 H\n0.500032 0.541412 0.915806 H\n0.999956 0.457769 0.165765 H\n0.000085 0.458266 0.666634 H\n0.499976 0.546507 0.236569 H\n0.500089 0.547114 0.736182 H\n0.999999 0.453073 0.486913 H\n0.000025 0.453428 0.986035 H\n0.650368 0.411522 0.323424 H\n0.650164 0.410954 0.821621 H\n0.349612 0.411517 0.323441 H\n0.349618 0.411103 0.821596 H\n0.849755 0.588819 0.072304 H\n0.849602 0.588892 0.572551 H\n0.150272 0.588794 0.072325 H\n0.150390 0.588925 0.572509 H\n0.638512 0.187986 0.046346 H\n0.638572 0.186900 0.552017 H\n0.361448 0.188003 0.046455 H\n0.361356 0.186887 0.551947 H\n0.861326 0.812734 0.297576 H\n0.861694 0.812250 0.800693 H\n0.138658 0.812782 0.297502 H\n0.138626 0.812216 0.800810 H\n0.499991 0.477153 0.325167 N\n0.499997 0.476713 0.823993 N\n0.999990 0.523097 0.074344 N\n0.000012 0.523281 0.574793 N\n0.500089 0.837756 0.388665 O\n0.499995 0.833352 0.888100 O\n0.999945 0.165140 0.138381 O\n0.999897 0.163908 0.638630 O\n0.499900 0.634849 0.073474 O\n0.500016 0.637262 0.572896 O\n0.999991 0.363411 0.323783 O\n0.000396 0.364282 0.822966 O\n0.500034 0.200978 0.107451 O\n0.499914 0.201874 0.612347 O\n0.000038 0.799062 0.358306 O\n0.000077 0.797972 0.861428 O\n0.718710 0.881497 0.118190 O\n0.718889 0.883647 0.619338 O\n0.281413 0.881600 0.118277 O\n0.281147 0.883657 0.619302 O\n0.781052 0.116879 0.368834 O\n0.781341 0.117604 0.868990 O\n0.218865 0.116868 0.368833 O\n0.218251 0.117166 0.868950 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-P",
"density": 2.5858173244445277,
"density_atomic": 0.1147673916973793,
"volume": 487.9434756839451,
"volume_molar": 5.247257666950634,
"formula_full": "Co4 P4 H24 N4 O20",
"formula_reduced": "CoPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy": -345.84274499,
"energy_per_atom": -6.175763303392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.10674499,
"band_gap": 2.910200000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.280000Z",
"spacegroup": 6
},
{
"id": "mp-1186524",
"created_at": "2022-09-04T14:39:39.211285Z",
"structure_string": "Pr2 Dy6\n1.0\n3.638335 -6.301782 0.000000\n3.638335 6.301782 0.000000\n0.000000 0.000000 5.804780\nPr Dy\n2 6\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.165023 0.330045 0.250000 Dy\n0.669955 0.834977 0.250000 Dy\n0.165023 0.834977 0.250000 Dy\n0.834977 0.669955 0.750000 Dy\n0.330045 0.165023 0.750000 Dy\n0.834977 0.165023 0.750000 Dy\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pr",
"Dy"
],
"chemical_system": "Dy-Pr",
"density": 7.840409323417041,
"density_atomic": 0.030054407248511786,
"volume": 266.183922173216,
"volume_molar": 20.0374630921999,
"formula_full": "Pr2 Dy6",
"formula_reduced": "PrDy3",
"formula_anonymous": "AB3",
"energy": -37.01629655,
"energy_per_atom": -4.62703706875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.01629655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.692000Z",
"spacegroup": 194
},
{
"id": "mp-1183206",
"created_at": "2022-09-04T14:39:39.250229Z",
"structure_string": "Ag6 Pd2\n1.0\n2.892609 -5.010146 0.000000\n2.892609 5.010146 0.000000\n0.000000 0.000000 4.761260\nAg Pd\n6 2\ndirect\n0.832083 0.167917 0.750000 Ag\n0.335835 0.167917 0.750000 Ag\n0.832083 0.664165 0.750000 Ag\n0.167917 0.832083 0.250000 Ag\n0.664165 0.832083 0.250000 Ag\n0.167917 0.335835 0.250000 Ag\n0.666667 0.333333 0.250000 Pd\n0.333333 0.666667 0.750000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ag",
"Pd"
],
"chemical_system": "Ag-Pd",
"density": 10.34857103982908,
"density_atomic": 0.05796928965296119,
"volume": 138.00410610329678,
"volume_molar": 10.388501905150354,
"formula_full": "Ag6 Pd2",
"formula_reduced": "Ag3Pd",
"formula_anonymous": "AB3",
"energy": -27.75091766,
"energy_per_atom": -3.4688647075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.75091766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.263000Z",
"spacegroup": 194
},
{
"id": "mp-1047345",
"created_at": "2022-09-04T14:39:39.319344Z",
"structure_string": "Sr4 Y2 Mn4 O14\n1.0\n-2.632630 2.655608 12.781388\n2.632630 -2.655608 12.781388\n2.632630 2.655608 -12.781388\nSr Y Mn O\n4 2 4 14\ndirect\n0.821269 0.777820 0.956551 Sr\n0.178731 0.222180 0.043449 Sr\n0.678731 0.635282 0.956551 Sr\n0.321269 0.364718 0.043449 Sr\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.421291 0.926138 0.504847 Mn\n0.578709 0.073862 0.495153 Mn\n0.078709 0.583556 0.504847 Mn\n0.921291 0.416444 0.495153 Mn\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.196191 0.196191 0.500000 O\n0.303809 0.803809 0.000000 O\n0.803809 0.803809 0.500000 O\n0.696191 0.196191 0.000000 O\n0.692398 0.692398 0.500000 O\n0.807602 0.307602 0.000000 O\n0.307602 0.307602 0.500000 O\n0.192398 0.692398 0.000000 O\n0.847368 0.332491 0.485124 O\n0.152632 0.667509 0.514876 O\n0.652632 0.137756 0.485124 O\n0.347368 0.862244 0.514876 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-Y",
"density": 4.5158489869368825,
"density_atomic": 0.06714589041865511,
"volume": 357.43066106294555,
"volume_molar": 8.968740636920455,
"formula_full": "Sr4 Y2 Mn4 O14",
"formula_reduced": "Sr2YMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -188.087689,
"energy_per_atom": -7.836987041666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.797689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9931322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.229000Z",
"spacegroup": 74
}
]
}