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=density_atomic&page=10274",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10272",
"results": [
{
"id": "mp-758770",
"created_at": "2022-09-04T14:47:23.631237Z",
"structure_string": "Li4 Mg6 Ti12 O32\n1.0\n8.474083 0.000000 0.000000\n0.000000 8.478162 0.000000\n0.000000 0.038788 8.483075\nLi Mg Ti O\n4 6 12 32\ndirect\n0.624384 0.875166 0.626043 Li\n0.124384 0.124834 0.373957 Li\n0.502330 0.004612 0.248222 Li\n0.002330 0.995388 0.751778 Li\n0.495020 0.498375 0.743956 Mg\n0.247357 0.749772 0.505647 Mg\n0.747357 0.250228 0.494353 Mg\n0.995020 0.501625 0.256044 Mg\n0.755322 0.757781 0.002087 Mg\n0.255322 0.242219 0.997913 Mg\n0.868393 0.625164 0.633936 Ti\n0.115362 0.364032 0.631782 Ti\n0.373018 0.117358 0.615917 Ti\n0.873018 0.882642 0.384083 Ti\n0.615362 0.635968 0.368218 Ti\n0.368393 0.374836 0.366064 Ti\n0.136247 0.873431 0.130284 Ti\n0.879667 0.131771 0.116812 Ti\n0.625046 0.380777 0.115746 Ti\n0.125046 0.619223 0.884254 Ti\n0.379667 0.868229 0.883188 Ti\n0.636247 0.126569 0.869716 Ti\n0.611006 0.130873 0.644007 O\n0.372301 0.895390 0.638852 O\n0.110336 0.611581 0.637706 O\n0.140340 0.145016 0.627766 O\n0.896123 0.391730 0.607471 O\n0.361519 0.360960 0.612336 O\n0.645144 0.619992 0.610629 O\n0.877529 0.857629 0.603274 O\n0.377529 0.142371 0.396726 O\n0.145144 0.380008 0.389371 O\n0.861519 0.639040 0.387664 O\n0.396123 0.608270 0.392529 O\n0.640340 0.854984 0.372234 O\n0.610336 0.388419 0.362294 O\n0.872301 0.104610 0.361148 O\n0.111006 0.869127 0.355993 O\n0.392271 0.359536 0.146675 O\n0.642690 0.604279 0.140760 O\n0.887824 0.890208 0.139921 O\n0.857646 0.352128 0.142561 O\n0.105799 0.110664 0.121895 O\n0.640599 0.139583 0.108529 O\n0.353871 0.889993 0.108075 O\n0.107531 0.640646 0.104833 O\n0.607531 0.359354 0.895167 O\n0.853871 0.110007 0.891925 O\n0.140599 0.860417 0.891471 O\n0.605799 0.889336 0.878105 O\n0.357646 0.647872 0.857439 O\n0.387824 0.109792 0.860079 O\n0.142690 0.395721 0.859240 O\n0.892271 0.640464 0.853325 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
"density": 3.4329272851973145,
"density_atomic": 0.08860251079003478,
"volume": 609.463541365844,
"volume_molar": 6.796805989246657,
"formula_full": "Li4 Mg6 Ti12 O32",
"formula_reduced": "Li2Mg3Ti6O16",
"formula_anonymous": "A2B3C6D16",
"energy": -448.7273302,
"energy_per_atom": -8.309765374074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.7433302,
"band_gap": 3.1479,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.759000Z",
"spacegroup": 4
},
{
"id": "mp-22209",
"created_at": "2022-09-04T14:42:22.184355Z",
"structure_string": "Cr6 As2 N2\n1.0\n-2.669817 2.669817 3.958421\n2.669817 -2.669817 3.958421\n2.669817 2.669817 -3.958421\nCr As N\n6 2 2\ndirect\n0.316080 0.816080 0.132161 Cr\n0.750000 0.750000 0.000000 Cr\n0.250000 0.250000 0.000000 Cr\n0.683920 0.183920 0.867839 Cr\n0.183920 0.316080 0.500000 Cr\n0.816080 0.683920 0.500000 Cr\n0.250000 0.750000 0.500000 As\n0.750000 0.250000 0.500000 As\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"As",
"N"
],
"chemical_system": "As-Cr-N",
"density": 7.206964012976778,
"density_atomic": 0.08860434889549995,
"volume": 112.86127740517577,
"volume_molar": 6.7966649888737605,
"formula_full": "Cr6 As2 N2",
"formula_reduced": "Cr3AsN",
"formula_anonymous": "ABC3",
"energy": -87.31255336000001,
"energy_per_atom": -8.731255336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.59055336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1964721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.667000Z",
"spacegroup": 140
},
{
"id": "mp-1227107",
"created_at": "2022-09-04T14:43:13.460894Z",
"structure_string": "Ca2 Ga2 Bi2 B4 O14\n1.0\n5.292276 -5.294946 0.000000\n5.292276 5.294946 0.000000\n0.000000 0.000000 4.833042\nCa Ga Bi B O\n2 2 2 4 14\ndirect\n0.662641 0.337359 0.494054 Ca\n0.337359 0.662641 0.494054 Ca\n0.500000 0.000000 0.997008 Ga\n0.000000 0.500000 0.997008 Ga\n0.832787 0.832787 0.500972 Bi\n0.167213 0.167213 0.500972 Bi\n0.865259 0.134741 0.052680 B\n0.369522 0.369522 0.942337 B\n0.134741 0.865259 0.052680 B\n0.630478 0.630478 0.942337 B\n0.000000 0.000000 0.151431 O\n0.500000 0.500000 0.838915 O\n0.852035 0.147965 0.760774 O\n0.356694 0.356694 0.237631 O\n0.147965 0.852035 0.760774 O\n0.643306 0.643306 0.237631 O\n0.578015 0.806320 0.790827 O\n0.077918 0.694026 0.201660 O\n0.421985 0.193680 0.790827 O\n0.922082 0.305974 0.201660 O\n0.694026 0.077918 0.201660 O\n0.193680 0.421985 0.790827 O\n0.305974 0.922082 0.201660 O\n0.806320 0.578015 0.790827 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ca",
"Ga",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Ca-Ga-O",
"density": 5.5468489046625775,
"density_atomic": 0.08860467893808883,
"volume": 270.8660568226835,
"volume_molar": 6.796639672051493,
"formula_full": "Ca2 Ga2 Bi2 B4 O14",
"formula_reduced": "CaGaBiB2O7",
"formula_anonymous": "ABCD2E7",
"energy": -177.52280978,
"energy_per_atom": -7.396783740833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.90480978,
"band_gap": 3.6637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.916000Z",
"spacegroup": 35
},
{
"id": "mp-760582",
"created_at": "2022-09-04T14:44:20.244742Z",
"structure_string": "Li4 Ag2 F6\n1.0\n4.721346 2.738240 0.000000\n-4.721346 2.738240 0.000000\n0.000000 1.742733 5.237892\nLi Ag F\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.844788 0.155212 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.155212 0.844788 0.500000 Li\n0.677467 0.322533 0.000000 Ag\n0.322533 0.677467 0.000000 Ag\n0.893675 0.593736 0.306082 F\n0.803955 0.803955 0.749933 F\n0.406264 0.106325 0.693918 F\n0.593736 0.893675 0.306082 F\n0.196045 0.196045 0.250067 F\n0.106325 0.406264 0.693918 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.383188182956929,
"density_atomic": 0.0886048249860864,
"volume": 135.43280517606527,
"volume_molar": 6.796628469099347,
"formula_full": "Li4 Ag2 F6",
"formula_reduced": "Li2AgF3",
"formula_anonymous": "AB2C3",
"energy": -53.90291653,
"energy_per_atom": -4.491909710833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.13091653,
"band_gap": 2.127,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.432000Z",
"spacegroup": 12
},
{
"id": "mp-1173803",
"created_at": "2022-09-04T14:41:36.565993Z",
"structure_string": "Na9 Ca3 Fe12 Si24 O72\n1.0\n7.589544 0.000000 0.000000\n-2.061316 9.171427 0.000000\n-1.337433 -4.225952 19.456772\nNa Ca Fe Si O\n9 3 12 24 72\ndirect\n0.778527 0.476538 0.566857 Na\n0.772926 0.471565 0.898940 Na\n0.723594 0.022986 0.100772 Na\n0.725781 0.027326 0.433105 Na\n0.724737 0.027700 0.766925 Na\n0.273012 0.971563 0.233150 Na\n0.225520 0.528053 0.100015 Na\n0.222584 0.524077 0.433998 Na\n0.224262 0.523679 0.767097 Na\n0.781084 0.480103 0.233043 Ca\n0.270577 0.969599 0.565377 Ca\n0.280961 0.979093 0.900116 Ca\n0.925684 0.831557 0.300397 Fe\n0.920079 0.821832 0.634941 Fe\n0.921222 0.821371 0.968178 Fe\n0.421971 0.322291 0.301185 Fe\n0.426714 0.329936 0.633627 Fe\n0.426490 0.331765 0.966332 Fe\n0.572676 0.671810 0.033704 Fe\n0.575281 0.678443 0.366985 Fe\n0.577161 0.677542 0.699652 Fe\n0.075463 0.177613 0.033833 Fe\n0.072566 0.171407 0.366662 Fe\n0.073166 0.174546 0.700871 Fe\n0.965955 0.768051 0.126584 Si\n0.964312 0.766644 0.457983 Si\n0.963825 0.765661 0.793343 Si\n0.807842 0.429470 0.065534 Si\n0.807685 0.426168 0.400011 Si\n0.807410 0.426259 0.732808 Si\n0.464413 0.265774 0.125864 Si\n0.692810 0.074791 0.267758 Si\n0.465562 0.267499 0.460203 Si\n0.695886 0.073306 0.600082 Si\n0.466119 0.268196 0.792398 Si\n0.307712 0.925948 0.066673 Si\n0.697168 0.070971 0.933737 Si\n0.532635 0.733119 0.207288 Si\n0.308151 0.929714 0.398636 Si\n0.532666 0.728719 0.540046 Si\n0.307384 0.929078 0.732465 Si\n0.533490 0.729087 0.872918 Si\n0.197069 0.571350 0.267141 Si\n0.193906 0.572904 0.600847 Si\n0.193105 0.574645 0.934314 Si\n0.033620 0.229582 0.206566 Si\n0.033343 0.233800 0.539703 Si\n0.032846 0.232991 0.873894 Si\n0.954089 0.852305 0.202504 O\n0.835955 0.799901 0.063732 O\n0.965669 0.854706 0.535432 O\n0.830708 0.800808 0.398531 O\n0.922602 0.583247 0.122319 O\n0.965720 0.847778 0.873061 O\n0.828806 0.803459 0.736079 O\n0.959629 0.345116 0.035816 O\n0.922676 0.583653 0.452526 O\n0.675954 0.480502 0.012299 O\n0.960256 0.345130 0.369202 O\n0.923850 0.582833 0.786462 O\n0.669179 0.469321 0.343261 O\n0.683074 0.326896 0.113457 O\n0.960522 0.344951 0.702032 O\n0.815744 0.181442 0.221037 O\n0.666706 0.470973 0.678225 O\n0.464752 0.348366 0.205633 O\n0.681429 0.324263 0.446398 O\n0.331389 0.302009 0.067083 O\n0.817082 0.176564 0.553211 O\n0.830969 0.037814 0.324142 O\n0.454438 0.349156 0.538307 O\n0.682947 0.319872 0.777620 O\n0.538446 0.156481 0.297588 O\n0.336227 0.301571 0.398371 O\n0.422919 0.083339 0.119926 O\n0.815689 0.175097 0.886319 O\n0.832883 0.033617 0.656504 O\n0.453960 0.353285 0.868255 O\n0.577895 0.916835 0.214944 O\n0.534835 0.151424 0.627337 O\n0.336270 0.298852 0.729107 O\n0.461096 0.846071 0.035571 O\n0.421919 0.083757 0.456184 O\n0.169391 0.970535 0.010363 O\n0.837630 0.026307 0.988455 O\n0.575220 0.914462 0.547657 O\n0.538391 0.142980 0.963341 O\n0.654060 0.686745 0.266820 O\n0.461045 0.847007 0.368715 O\n0.420875 0.083533 0.788775 O\n0.545221 0.652022 0.128993 O\n0.176393 0.981780 0.345790 O\n0.182417 0.822214 0.111873 O\n0.577973 0.913085 0.879593 O\n0.652762 0.689799 0.601565 O\n0.459645 0.846476 0.702114 O\n0.315362 0.675604 0.219820 O\n0.542013 0.649669 0.461398 O\n0.179248 0.980170 0.677098 O\n0.184246 0.824246 0.444938 O\n0.663653 0.697253 0.934736 O\n0.313421 0.680402 0.553618 O\n0.541076 0.648125 0.794662 O\n0.337780 0.526214 0.321696 O\n0.181878 0.828501 0.780376 O\n0.038367 0.642870 0.296822 O\n0.315493 0.681424 0.887542 O\n0.336379 0.527626 0.654829 O\n0.077853 0.413280 0.213087 O\n0.043856 0.651728 0.633429 O\n0.331451 0.537359 0.990700 O\n0.079293 0.416137 0.546804 O\n0.038964 0.656065 0.964102 O\n0.164230 0.197817 0.268358 O\n0.042688 0.148618 0.128399 O\n0.077868 0.416535 0.881463 O\n0.165235 0.195473 0.600136 O\n0.045035 0.151388 0.462067 O\n0.154869 0.187048 0.933461 O\n0.045479 0.151978 0.795375 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Na-O-Si",
"density": 3.4616353097274586,
"density_atomic": 0.08860492443871992,
"volume": 1354.3265316251495,
"volume_molar": 6.796620840374369,
"formula_full": "Na9 Ca3 Fe12 Si24 O72",
"formula_reduced": "Na3CaFe4(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -941.67864692,
"energy_per_atom": -7.847322057666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.14264692,
"band_gap": 1.4038,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.0465433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.004000Z",
"spacegroup": 1
},
{
"id": "mp-850979",
"created_at": "2022-09-04T14:46:13.854609Z",
"structure_string": "V6 O8 F4\n1.0\n3.212100 3.459301 0.000000\n-3.212100 3.459301 0.000000\n0.000000 0.018091 9.141213\nV O F\n6 8 4\ndirect\n0.003233 0.003233 0.673283 V\n0.000000 0.000000 0.000000 V\n0.996767 0.996767 0.326717 V\n0.455918 0.455918 0.834483 V\n0.500000 0.500000 0.500000 V\n0.544082 0.544082 0.165517 V\n0.803269 0.803269 0.163690 O\n0.691879 0.299195 0.669751 O\n0.692099 0.307901 0.000000 O\n0.700805 0.308121 0.330249 O\n0.299195 0.691879 0.669751 O\n0.307901 0.692099 0.000000 O\n0.308121 0.700805 0.330249 O\n0.196731 0.196731 0.836310 O\n0.798389 0.798389 0.835342 F\n0.805925 0.805925 0.501320 F\n0.194075 0.194075 0.498680 F\n0.201611 0.201611 0.164658 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.1658104647214635,
"density_atomic": 0.08860562045812512,
"volume": 203.14738395750834,
"volume_molar": 6.796567451210452,
"formula_full": "V6 O8 F4",
"formula_reduced": "V3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -150.44272507000005,
"energy_per_atom": -8.357929170555558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.89872507,
"band_gap": 0.8601000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9985571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.224000Z",
"spacegroup": 12
},
{
"id": "mp-764815",
"created_at": "2022-09-04T14:42:26.455566Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.255842 0.000000 0.000000\n-2.575648 4.598809 0.000000\n-0.142393 -0.204307 20.077770\nLi Fe B O\n3 8 8 24\ndirect\n0.641809 0.667126 0.081128 Li\n0.666217 0.642225 0.829183 Li\n0.344042 0.344506 0.450766 Li\n0.018343 0.677083 0.189537 Fe\n0.998983 0.673395 0.690185 Fe\n0.315697 0.008484 0.062909 Fe\n0.324845 0.994913 0.564952 Fe\n0.681114 0.993680 0.439250 Fe\n0.676263 0.015407 0.939353 Fe\n0.995214 0.333359 0.316517 Fe\n0.008584 0.314371 0.812669 Fe\n0.996246 0.336985 0.064166 B\n0.997703 0.337091 0.563353 B\n0.673444 0.012034 0.188239 B\n0.660760 0.003117 0.687964 B\n0.337913 0.001712 0.314873 B\n0.338728 0.994878 0.814076 B\n0.001295 0.664709 0.440250 B\n0.009736 0.671313 0.936756 B\n0.887813 0.275632 0.215143 O\n0.882841 0.271811 0.709737 O\n0.745517 0.082925 0.041275 O\n0.964989 0.574076 0.086649 O\n0.725770 0.114619 0.543692 O\n0.020632 0.598280 0.586710 O\n0.407399 0.984375 0.168055 O\n0.737451 0.651166 0.440103 O\n0.395786 0.983962 0.666697 O\n0.778167 0.719397 0.928761 O\n0.726515 0.786119 0.177888 O\n0.695978 0.764433 0.690005 O\n0.287979 0.229100 0.322309 O\n0.351251 0.257813 0.815155 O\n0.261177 0.352001 0.065599 O\n0.601650 0.022892 0.334425 O\n0.238237 0.303647 0.555220 O\n0.578195 0.966054 0.836309 O\n0.031075 0.426217 0.417759 O\n0.978082 0.402565 0.918748 O\n0.256262 0.913613 0.462528 O\n0.274634 0.887723 0.961193 O\n0.119596 0.733949 0.288949 O\n0.085847 0.742273 0.791668 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.209777972325958,
"density_atomic": 0.08860644388282035,
"volume": 485.29201845484675,
"volume_molar": 6.7965042903246635,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.7422439,
"energy_per_atom": -7.970749858139535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.2062439,
"band_gap": 1.7432999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.0756298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.868000Z",
"spacegroup": 1
},
{
"id": "mp-695475",
"created_at": "2022-09-04T14:45:16.287086Z",
"structure_string": "Ca12 Y4 Ga12 B16 O60\n1.0\n11.924671 0.000000 0.000000\n0.000000 10.648053 0.000000\n0.000000 5.321868 9.243772\nCa Y Ga B O\n12 4 12 16 60\ndirect\n0.500000 0.822808 0.879140 Ca\n0.000000 0.661068 0.671604 Ca\n0.000000 0.309538 0.834319 Ca\n0.500000 0.304353 0.836423 Ca\n0.749732 0.117281 0.749615 Ca\n0.250268 0.117281 0.749615 Ca\n0.000000 0.860760 0.324758 Ca\n0.500000 0.865488 0.321708 Ca\n0.750203 0.731646 0.164765 Ca\n0.249797 0.731646 0.164765 Ca\n0.751066 0.141189 0.128722 Ca\n0.248934 0.141189 0.128722 Ca\n0.000000 0.814209 0.875502 Y\n0.500000 0.664071 0.676523 Y\n0.750534 0.329715 0.342246 Y\n0.249466 0.329715 0.342246 Y\n0.128558 0.491888 0.007871 Ga\n0.125682 0.495952 0.508764 Ga\n0.625936 0.497822 0.507538 Ga\n0.874318 0.495952 0.508764 Ga\n0.374064 0.497822 0.507538 Ga\n0.127190 0.995952 0.514739 Ga\n0.872810 0.995952 0.514739 Ga\n0.373752 0.998034 0.514271 Ga\n0.626248 0.998034 0.514271 Ga\n0.626114 0.494775 0.009436 Ga\n0.871442 0.491888 0.007871 Ga\n0.373886 0.494775 0.009436 Ga\n0.747235 0.768778 0.782885 B\n0.252765 0.768778 0.782885 B\n0.749032 0.453728 0.777833 B\n0.250968 0.453728 0.777833 B\n0.125289 0.995582 0.011324 B\n0.874711 0.995582 0.011324 B\n0.629916 0.994676 0.014841 B\n0.370084 0.994676 0.014841 B\n0.250616 0.766163 0.474909 B\n0.749384 0.766163 0.474909 B\n0.000000 0.221496 0.556439 B\n0.500000 0.223344 0.555883 B\n0.000000 0.541032 0.237654 B\n0.500000 0.540893 0.237280 B\n0.000000 0.223383 0.238197 B\n0.500000 0.224074 0.235781 B\n0.848791 0.698427 0.835504 O\n0.353905 0.694972 0.828753 O\n0.151209 0.698427 0.835504 O\n0.646095 0.694972 0.828753 O\n0.000000 0.476289 0.913675 O\n0.500000 0.475949 0.910275 O\n0.748060 0.917855 0.679650 O\n0.251940 0.917855 0.679650 O\n0.749400 0.413327 0.926210 O\n0.250600 0.413327 0.926210 O\n0.000000 0.901745 0.636044 O\n0.500000 0.900008 0.631943 O\n0.646655 0.477351 0.707219 O\n0.849976 0.470615 0.708397 O\n0.150024 0.470615 0.708397 O\n0.353345 0.477351 0.707219 O\n0.647204 0.812666 0.500593 O\n0.149567 0.817541 0.495049 O\n0.850433 0.817541 0.495049 O\n0.352796 0.812666 0.500593 O\n0.000000 0.615037 0.481078 O\n0.500000 0.617350 0.485836 O\n0.749518 0.662723 0.428376 O\n0.250482 0.662723 0.428376 O\n0.000000 0.329423 0.595738 O\n0.500000 0.331914 0.594172 O\n0.749467 0.373959 0.531845 O\n0.250533 0.373959 0.531845 O\n0.866783 0.929807 0.159144 O\n0.363765 0.939743 0.162021 O\n0.636235 0.939743 0.162021 O\n0.133217 0.929807 0.159144 O\n0.896745 0.171365 0.538814 O\n0.396996 0.172409 0.538836 O\n0.103255 0.171365 0.538814 O\n0.603004 0.172409 0.538836 O\n0.102970 0.519590 0.306373 O\n0.897030 0.519590 0.306373 O\n0.602801 0.523469 0.306001 O\n0.397199 0.523469 0.306001 O\n0.127565 0.910488 0.945815 O\n0.637861 0.902027 0.959577 O\n0.362139 0.902027 0.959577 O\n0.872435 0.910488 0.945815 O\n0.749549 0.093888 0.388178 O\n0.250451 0.093888 0.388178 O\n0.000000 0.587322 0.088141 O\n0.500000 0.578890 0.090584 O\n0.000000 0.077078 0.348767 O\n0.500000 0.078562 0.347354 O\n0.750002 0.519936 0.107901 O\n0.249998 0.519936 0.107901 O\n0.102849 0.291963 0.185769 O\n0.602915 0.292318 0.183098 O\n0.897151 0.291963 0.185769 O\n0.397085 0.292318 0.183098 O\n0.133727 0.142823 0.926174 O\n0.634698 0.142513 0.922534 O\n0.866273 0.142823 0.926174 O\n0.365302 0.142513 0.922534 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Ca",
"Y",
"Ga",
"B",
"O"
],
"chemical_system": "B-Ca-Ga-O-Y",
"density": 3.9700691905178194,
"density_atomic": 0.08860689221536101,
"volume": 1173.7235941784945,
"volume_molar": 6.796469901419242,
"formula_full": "Ca12 Y4 Ga12 B16 O60",
"formula_reduced": "Ca3YGa3B4O15",
"formula_anonymous": "AB3C3D4E15",
"energy": -801.3097449200001,
"energy_per_atom": -7.704901393461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -760.08974492,
"band_gap": 3.9961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.112000Z",
"spacegroup": 6
},
{
"id": "mp-696288",
"created_at": "2022-09-04T14:44:21.740716Z",
"structure_string": "Li2 H6 Se4 O12\n1.0\n8.013076 0.000000 0.000000\n0.000000 5.560048 0.000000\n0.000000 3.867562 6.079432\nLi H Se O\n2 6 4 12\ndirect\n0.247189 0.474878 0.003051 Li\n0.752811 0.474878 0.503051 Li\n0.144945 0.574482 0.325279 H\n0.855055 0.574482 0.825279 H\n0.382994 0.457258 0.616379 H\n0.617006 0.457258 0.116379 H\n0.230265 0.974589 0.552487 H\n0.769735 0.974589 0.052487 H\n0.393091 0.854511 0.233943 Se\n0.606909 0.854511 0.733943 Se\n0.103307 0.147018 0.766967 Se\n0.896693 0.147018 0.266967 Se\n0.225343 0.673336 0.191440 O\n0.774657 0.673336 0.691440 O\n0.277006 0.303879 0.798653 O\n0.722994 0.303879 0.298653 O\n0.291340 0.061139 0.301948 O\n0.708660 0.061139 0.801948 O\n0.203764 0.895799 0.712243 O\n0.796236 0.895799 0.212243 O\n0.474495 0.569226 0.486501 O\n0.525505 0.569226 0.986501 O\n0.023995 0.399645 0.516920 O\n0.976005 0.399645 0.016920 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"H",
"Se",
"O"
],
"chemical_system": "H-Li-O-Se",
"density": 3.2355399653095818,
"density_atomic": 0.08860748989609815,
"volume": 270.85746394737725,
"volume_molar": 6.7964240574488795,
"formula_full": "Li2 H6 Se4 O12",
"formula_reduced": "LiH3(SeO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -131.25320462000002,
"energy_per_atom": -5.468883525833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.00920462,
"band_gap": 4.011399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.930000Z",
"spacegroup": 7
},
{
"id": "mp-19220",
"created_at": "2022-09-04T14:40:52.277081Z",
"structure_string": "Ca4 Si8 Ni4 O24\n1.0\n5.184300 0.007825 1.077175\n-3.912760 6.523802 6.207962\n-1.250362 -6.521491 6.065203\nCa Si Ni O\n4 8 4 24\ndirect\n0.250000 0.500000 0.202986 Ca\n0.750000 0.000000 0.702986 Ca\n0.750002 0.500001 0.797014 Ca\n0.250001 0.000000 0.297014 Ca\n0.559596 0.286996 0.092975 Si\n0.059595 0.786995 0.592976 Si\n0.940404 0.713005 0.092976 Si\n0.440403 0.213005 0.592975 Si\n0.059595 0.286995 0.907025 Si\n0.559595 0.786995 0.407025 Si\n0.440405 0.713005 0.907025 Si\n0.940405 0.213004 0.407024 Si\n0.249999 0.000000 0.908561 Ni\n0.749999 0.000001 0.091438 Ni\n0.750000 0.500000 0.408561 Ni\n0.249999 0.500001 0.591438 Ni\n0.857948 0.350900 0.018617 O\n0.357947 0.850899 0.518617 O\n0.642053 0.649100 0.018619 O\n0.142052 0.149100 0.518619 O\n0.142054 0.649101 0.981382 O\n0.642054 0.149101 0.481382 O\n0.357946 0.350899 0.981382 O\n0.857946 0.850899 0.481382 O\n0.540878 0.361434 0.249958 O\n0.040878 0.861434 0.749958 O\n0.959121 0.638565 0.249958 O\n0.459121 0.138565 0.749958 O\n0.459122 0.638566 0.750042 O\n0.959122 0.138566 0.250042 O\n0.040878 0.361434 0.750043 O\n0.540878 0.861434 0.250042 O\n0.973563 0.115779 0.912797 O\n0.473563 0.615779 0.412797 O\n0.526436 0.884220 0.912797 O\n0.026436 0.384220 0.412797 O\n0.473563 0.115779 0.087203 O\n0.973562 0.615779 0.587203 O\n0.026438 0.884221 0.087203 O\n0.526438 0.384221 0.587203 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O-Si",
"density": 3.692304879138714,
"density_atomic": 0.08860957220920904,
"volume": 451.41849805525715,
"volume_molar": 6.796264342391361,
"formula_full": "Ca4 Si8 Ni4 O24",
"formula_reduced": "CaSi2NiO6",
"formula_anonymous": "ABC2D6",
"energy": -311.25532065,
"energy_per_atom": -7.7813830162499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.60332065,
"band_gap": 4.2294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.531000Z",
"spacegroup": 15
},
{
"id": "mp-756055",
"created_at": "2022-09-04T14:40:34.796170Z",
"structure_string": "Fe6 O8 F4\n1.0\n5.604984 0.000000 0.000000\n1.274391 5.491075 0.000000\n2.045500 1.551029 6.600214\nFe O F\n6 8 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.368476 0.303495 0.164187 Fe\n0.000000 0.000000 0.500000 Fe\n0.334221 0.315082 0.676000 Fe\n0.665779 0.684918 0.324000 Fe\n0.631524 0.696505 0.835813 Fe\n0.763638 0.779714 0.536623 O\n0.436001 0.435207 0.868220 O\n0.106546 0.091577 0.207324 O\n0.893454 0.908423 0.792676 O\n0.236362 0.220286 0.463377 O\n0.563999 0.564793 0.131780 O\n0.658376 0.021608 0.159616 O\n0.341624 0.978392 0.840384 O\n0.030582 0.631657 0.168125 F\n0.694620 0.316569 0.495622 F\n0.305380 0.683431 0.504378 F\n0.969418 0.368343 0.831875 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.406517286868522,
"density_atomic": 0.08860999975422143,
"volume": 203.13734397840884,
"volume_molar": 6.7962315502806465,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -130.22944105,
"energy_per_atom": -7.234968947222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.34944105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9998326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.417000Z",
"spacegroup": 2
},
{
"id": "mp-1221885",
"created_at": "2022-09-04T14:40:18.739083Z",
"structure_string": "Mn2 Cu2 O8\n1.0\n-2.903859 2.927414 3.982651\n2.903859 -2.927414 3.982651\n2.903859 2.927414 -3.982651\nMn Cu O\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.125955 0.875955 0.250000 Cu\n0.874045 0.124045 0.750000 Cu\n0.266168 0.265160 0.001008 O\n0.764152 0.265160 0.498992 O\n0.750350 0.719367 0.469017 O\n0.750350 0.281334 0.030983 O\n0.733832 0.734840 0.998992 O\n0.235848 0.734840 0.501008 O\n0.249650 0.280633 0.530983 O\n0.249650 0.718666 0.969017 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 4.475137337244217,
"density_atomic": 0.08861134600533518,
"volume": 135.42283850735654,
"volume_molar": 6.796128296750412,
"formula_full": "Mn2 Cu2 O8",
"formula_reduced": "MnCuO4",
"formula_anonymous": "ABC4",
"energy": -78.26585216999999,
"energy_per_atom": -6.522154347499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.43385217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.045000Z",
"spacegroup": 74
}
]
}