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=11472",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=11470",
"results": [
{
"id": "mp-1213576",
"created_at": "2022-09-04T14:41:14.215490Z",
"structure_string": "Cu16 Ni2 Sb6 S26 N12\n1.0\n0.000000 8.866143 8.866143\n8.866143 0.000000 8.866143\n8.866143 8.866143 0.000000\nCu Ni Sb S N\n16 2 6 26 12\ndirect\n0.084588 0.084588 0.084588 Cu\n0.084588 0.084588 0.746236 Cu\n0.084588 0.746236 0.084588 Cu\n0.584588 0.584588 0.584588 Cu\n0.746236 0.084588 0.084588 Cu\n0.584588 0.584588 0.246236 Cu\n0.246236 0.584588 0.584588 Cu\n0.584588 0.246236 0.584588 Cu\n0.915412 0.915412 0.915412 Cu\n0.915412 0.915412 0.253764 Cu\n0.915412 0.253764 0.915412 Cu\n0.415412 0.415412 0.415412 Cu\n0.253764 0.915412 0.915412 Cu\n0.415412 0.415412 0.753764 Cu\n0.753764 0.415412 0.415412 Cu\n0.415412 0.753764 0.415412 Cu\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.250000 0.250000 0.750000 Sb\n0.060814 0.939186 0.710207 S\n0.939186 0.060814 0.289793 S\n0.710207 0.289793 0.060814 S\n0.710207 0.060814 0.939186 S\n0.439186 0.560814 0.210207 S\n0.289793 0.710207 0.939186 S\n0.289793 0.939186 0.060814 S\n0.560814 0.439186 0.789793 S\n0.060814 0.710207 0.289793 S\n0.789793 0.210207 0.560814 S\n0.939186 0.289793 0.710207 S\n0.210207 0.789793 0.439186 S\n0.939186 0.710207 0.060814 S\n0.560814 0.210207 0.439186 S\n0.289793 0.060814 0.710207 S\n0.210207 0.560814 0.789793 S\n0.710207 0.939186 0.289793 S\n0.789793 0.439186 0.210207 S\n0.060814 0.289793 0.939186 S\n0.439186 0.789793 0.560814 S\n0.210207 0.439186 0.560814 S\n0.789793 0.560814 0.439186 S\n0.439186 0.210207 0.789793 S\n0.560814 0.789793 0.210207 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.645497 0.854503 0.854503 N\n0.854503 0.645497 0.645497 N\n0.854503 0.645497 0.854503 N\n0.354503 0.145497 0.354503 N\n0.645497 0.854503 0.645497 N\n0.145497 0.354503 0.145497 N\n0.854503 0.854503 0.645497 N\n0.145497 0.354503 0.354503 N\n0.645497 0.645497 0.854503 N\n0.354503 0.145497 0.145497 N\n0.354503 0.354503 0.145497 N\n0.145497 0.145497 0.354503 N\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cu",
"Ni",
"Sb",
"S",
"N"
],
"chemical_system": "Cu-N-Ni-S-Sb",
"density": 3.4147566728256216,
"density_atomic": 0.04447925442580834,
"volume": 1393.9082567900584,
"volume_molar": 13.53921246599348,
"formula_full": "Cu16 Ni2 Sb6 S26 N12",
"formula_reduced": "Cu8NiSb3S13N6",
"formula_anonymous": "AB3C6D8E13",
"energy": -281.84169669000005,
"energy_per_atom": -4.545833817580646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.43169669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.4212215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.434000Z",
"spacegroup": 226
},
{
"id": "mp-1076092",
"created_at": "2022-09-04T14:41:14.221428Z",
"structure_string": "Sr28 Ca4 Mn8 Fe24 O80\n1.0\n0.020827 -0.012678 11.174037\n11.398426 0.005628 0.021619\n-5.701988 15.773821 -5.615495\nSr Ca Mn Fe O\n28 4 8 24 80\ndirect\n0.307210 0.059812 0.608627 Sr\n0.307044 0.559287 0.607931 Sr\n0.806217 0.061079 0.608687 Sr\n0.805966 0.564628 0.109413 Sr\n0.807228 0.559483 0.608177 Sr\n0.196009 0.435101 0.389721 Sr\n0.198999 0.441091 0.892801 Sr\n0.196333 0.937043 0.389300 Sr\n0.199086 0.940818 0.893117 Sr\n0.696576 0.436361 0.390522 Sr\n0.699839 0.440628 0.892059 Sr\n0.698274 0.938020 0.390901 Sr\n0.700381 0.938763 0.893900 Sr\n0.057200 0.294792 0.110321 Sr\n0.057036 0.298242 0.607886 Sr\n0.056976 0.798551 0.608207 Sr\n0.556153 0.294920 0.109864 Sr\n0.557841 0.298465 0.608551 Sr\n0.556263 0.797110 0.109472 Sr\n0.556411 0.796114 0.607165 Sr\n0.445353 0.200406 0.387299 Sr\n0.448352 0.201067 0.892018 Sr\n0.445381 0.703061 0.389324 Sr\n0.448986 0.702227 0.892879 Sr\n0.946000 0.202355 0.388578 Sr\n0.948375 0.202276 0.892523 Sr\n0.946307 0.704002 0.389801 Sr\n0.950109 0.702662 0.893250 Sr\n0.303026 0.064396 0.106248 Ca\n0.302234 0.565661 0.104148 Ca\n0.803347 0.065755 0.105707 Ca\n0.055658 0.789320 0.106081 Ca\n0.112424 0.095913 0.750694 Mn\n0.111486 0.597303 0.750692 Mn\n0.611877 0.597651 0.750731 Mn\n0.361224 0.403998 0.750554 Mn\n0.354506 0.901286 0.246441 Mn\n0.361424 0.900640 0.750638 Mn\n0.862187 0.403972 0.750686 Mn\n0.861302 0.904589 0.750752 Mn\n0.007194 0.001775 0.005366 Fe\n0.004376 0.000643 0.500228 Fe\n0.006568 0.502053 0.003016 Fe\n0.003930 0.499995 0.499837 Fe\n0.506175 0.001742 0.003208 Fe\n0.503315 0.001184 0.498993 Fe\n0.504554 0.501079 0.002014 Fe\n0.503728 0.499354 0.499576 Fe\n0.255404 0.251264 0.002562 Fe\n0.254100 0.249589 0.500231 Fe\n0.255111 0.753006 0.003769 Fe\n0.253989 0.750127 0.499989 Fe\n0.755583 0.250826 0.001814 Fe\n0.753827 0.250019 0.499876 Fe\n0.757492 0.752859 0.004178 Fe\n0.753569 0.750225 0.500054 Fe\n0.104286 0.082923 0.245843 Fe\n0.108929 0.592677 0.249123 Fe\n0.606540 0.089229 0.247624 Fe\n0.610431 0.088445 0.750405 Fe\n0.603529 0.590164 0.248018 Fe\n0.356357 0.409395 0.247489 Fe\n0.857347 0.407390 0.249296 Fe\n0.857779 0.911331 0.247720 Fe\n0.123685 0.121907 0.491476 O\n0.127092 0.122638 0.994993 O\n0.123498 0.621518 0.491225 O\n0.126565 0.623930 0.995724 O\n0.623964 0.122536 0.491336 O\n0.627044 0.122598 0.993363 O\n0.623280 0.622015 0.491400 O\n0.625087 0.623963 0.993666 O\n0.137403 0.383223 0.013564 O\n0.131557 0.376747 0.506107 O\n0.134547 0.880602 0.013564 O\n0.131419 0.877119 0.506214 O\n0.632195 0.377303 0.008497 O\n0.631365 0.377342 0.506276 O\n0.636707 0.882092 0.011667 O\n0.630196 0.877756 0.505776 O\n0.374352 0.121346 0.493183 O\n0.375976 0.121258 0.995210 O\n0.373604 0.619640 0.490961 O\n0.374756 0.621183 0.995818 O\n0.873810 0.120108 0.491292 O\n0.874866 0.119993 0.994769 O\n0.873348 0.620110 0.491311 O\n0.878368 0.623359 0.995309 O\n0.382151 0.384502 0.012703 O\n0.380623 0.378451 0.505036 O\n0.382256 0.884594 0.011781 O\n0.382866 0.880444 0.507658 O\n0.884278 0.381497 0.010927 O\n0.881380 0.379139 0.506086 O\n0.886553 0.883496 0.014799 O\n0.880970 0.879127 0.505838 O\n0.088610 0.096594 0.139918 O\n0.075696 0.085885 0.635408 O\n0.086332 0.603701 0.141186 O\n0.075409 0.585817 0.635721 O\n0.589174 0.094981 0.139332 O\n0.583980 0.095344 0.640671 O\n0.583710 0.596634 0.139805 O\n0.575166 0.585593 0.635578 O\n0.441446 0.406320 0.357630 O\n0.439176 0.414395 0.865727 O\n0.435087 0.917287 0.361762 O\n0.440341 0.913636 0.866029 O\n0.940853 0.404573 0.359317 O\n0.942013 0.414929 0.865948 O\n0.941250 0.907008 0.357869 O\n0.939632 0.914087 0.865652 O\n0.332764 0.284014 0.142006 O\n0.325331 0.300270 0.635856 O\n0.325649 0.790040 0.136074 O\n0.324824 0.798669 0.635257 O\n0.831603 0.287067 0.141079 O\n0.826619 0.300528 0.635844 O\n0.834940 0.792692 0.140161 O\n0.824441 0.800480 0.635749 O\n0.188704 0.197735 0.356040 O\n0.190932 0.202072 0.866402 O\n0.191946 0.705072 0.359496 O\n0.190008 0.701119 0.865903 O\n0.687910 0.203135 0.357943 O\n0.694383 0.205432 0.860463 O\n0.685945 0.703996 0.357915 O\n0.691616 0.701669 0.865726 O\n0.432903 0.052083 0.240473 O\n0.441695 0.059568 0.750624 O\n0.426427 0.560566 0.240839 O\n0.441994 0.562229 0.750872 O\n0.927629 0.062218 0.241541 O\n0.940046 0.059742 0.750739 O\n0.937501 0.557320 0.248544 O\n0.942159 0.562387 0.750794 O\n0.185899 0.440569 0.249237 O\n0.191663 0.438789 0.750463 O\n0.173067 0.925532 0.241832 O\n0.190348 0.936515 0.750735 O\n0.685753 0.440623 0.249596 O\n0.693013 0.440758 0.750526 O\n0.686228 0.938719 0.249734 O\n0.683714 0.933928 0.750559 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.690298681677042,
"density_atomic": 0.07169186034628793,
"volume": 2008.5962242358808,
"volume_molar": 8.400034161356249,
"formula_full": "Sr28 Ca4 Mn8 Fe24 O80",
"formula_reduced": "Sr7CaMn2(Fe3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1073.62430806,
"energy_per_atom": -7.4557243615277775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.17630806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.6879784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.529000Z",
"spacegroup": 1
},
{
"id": "mp-1518179",
"created_at": "2022-09-04T14:41:14.504358Z",
"structure_string": "Ba4 Na4 Nd4 W4 O24\n1.0\n8.524218 0.000000 0.000000\n0.000000 8.508028 0.000000\n0.000000 0.000000 8.494122\nBa Na Nd W O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.750000 0.250000 Nd\n0.750000 0.250000 0.250000 Nd\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.023722 0.223325 0.288074 O\n0.976278 0.776675 0.288074 O\n0.976278 0.223325 0.711926 O\n0.023722 0.776675 0.711926 O\n0.269443 0.022835 0.218172 O\n0.269443 0.977165 0.781828 O\n0.730557 0.977165 0.218172 O\n0.730557 0.022835 0.781828 O\n0.208736 0.270488 0.023967 O\n0.791264 0.270488 0.976033 O\n0.208736 0.729512 0.976033 O\n0.791264 0.729512 0.023967 O\n0.476278 0.276675 0.211926 O\n0.523722 0.723325 0.211926 O\n0.523722 0.276675 0.788074 O\n0.476278 0.723325 0.788074 O\n0.230557 0.477165 0.281828 O\n0.230557 0.522835 0.718172 O\n0.769443 0.522835 0.281828 O\n0.769443 0.477165 0.718172 O\n0.291264 0.229512 0.476033 O\n0.708736 0.229512 0.523967 O\n0.291264 0.770488 0.523967 O\n0.708736 0.770488 0.476033 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Nd",
"W",
"O"
],
"chemical_system": "Ba-Na-Nd-O-W",
"density": 6.301062005130035,
"density_atomic": 0.06493188913974966,
"volume": 616.0301283381729,
"volume_molar": 9.274550363133354,
"formula_full": "Ba4 Na4 Nd4 W4 O24",
"formula_reduced": "BaNaNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -316.84623788,
"energy_per_atom": -7.921155947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.60623788,
"band_gap": 2.9197000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.356000Z",
"spacegroup": 48
},
{
"id": "mp-1218627",
"created_at": "2022-09-04T14:41:17.954288Z",
"structure_string": "Sr3 La1 Cr2 Mo2 O12\n1.0\n5.599739 0.000000 0.000000\n0.000000 5.727288 0.000000\n0.000000 0.031424 7.990599\nSr La Cr Mo O\n3 1 2 2 12\ndirect\n0.000000 0.000370 0.755150 Sr\n0.500000 0.503767 0.246295 Sr\n0.000000 0.991698 0.244484 Sr\n0.500000 0.503757 0.764727 La\n0.000000 0.498616 0.000183 Cr\n0.500000 0.001308 0.500126 Cr\n0.000000 0.500431 0.499169 Mo\n0.500000 0.001345 0.002555 Mo\n0.000000 0.438981 0.251185 O\n0.500000 0.927621 0.746813 O\n0.000000 0.557373 0.749198 O\n0.500000 0.059924 0.253881 O\n0.251110 0.256406 0.538138 O\n0.746899 0.739125 0.023219 O\n0.748890 0.256406 0.538138 O\n0.253101 0.739125 0.023219 O\n0.753780 0.749087 0.471390 O\n0.256066 0.262787 0.960370 O\n0.246220 0.749087 0.471390 O\n0.743934 0.262787 0.960370 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-La-Mo-O-Sr",
"density": 5.764512726232777,
"density_atomic": 0.07804298128903292,
"volume": 256.26904136234634,
"volume_molar": 7.71644119757156,
"formula_full": "Sr3 La1 Cr2 Mo2 O12",
"formula_reduced": "Sr3LaCr2(MoO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -165.87958938999998,
"energy_per_atom": -8.293979469499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.23358939,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.850000Z",
"spacegroup": 6
},
{
"id": "mp-777792",
"created_at": "2022-09-04T14:41:14.240760Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.257327 0.000000 0.000000\n0.025268 9.109779 0.000000\n0.196673 0.292241 10.515528\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.146558 0.174554 0.667808 Li\n0.186661 0.160709 0.167571 Li\n0.321118 0.331434 0.417793 Li\n0.336417 0.325771 0.917607 Li\n0.646615 0.674247 0.667932 Li\n0.688285 0.660339 0.167949 Li\n0.819600 0.831943 0.417998 Li\n0.835913 0.825912 0.918024 Li\n0.177953 0.498431 0.133218 Mn\n0.158578 0.838271 0.633744 Mn\n0.331260 0.663955 0.383572 Mn\n0.331699 0.998181 0.883461 Mn\n0.660677 0.337425 0.630703 Mn\n0.678882 0.999697 0.134336 Mn\n0.830910 0.497827 0.883196 Mn\n0.835197 0.161905 0.382255 Fe\n0.173714 0.829481 0.126248 B\n0.157465 0.501384 0.625647 B\n0.333836 0.999302 0.377341 B\n0.328207 0.667137 0.875789 B\n0.673350 0.329489 0.126726 B\n0.657898 0.001298 0.624534 B\n0.836679 0.495799 0.374926 B\n0.828208 0.167176 0.875647 B\n0.096920 0.481237 0.345148 O\n0.089643 0.179166 0.861077 O\n0.174057 0.788868 0.845394 O\n0.194786 0.876108 0.416982 O\n0.216903 0.135351 0.362851 O\n0.217166 0.535170 0.917772 O\n0.266412 0.364176 0.610971 O\n0.289677 0.964972 0.096452 O\n0.302911 0.626987 0.595720 O\n0.322401 0.710619 0.166955 O\n0.413444 0.314607 0.111854 O\n0.405430 0.016561 0.666058 O\n0.594823 0.987953 0.348233 O\n0.589428 0.679303 0.861182 O\n0.674200 0.288654 0.845004 O\n0.696244 0.373021 0.415329 O\n0.723394 0.632872 0.361777 O\n0.717552 0.035129 0.917828 O\n0.788583 0.464913 0.095947 O\n0.765716 0.863540 0.610848 O\n0.803661 0.126305 0.593779 O\n0.822137 0.210888 0.167876 O\n0.913465 0.815224 0.111976 O\n0.904766 0.516112 0.666556 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1864558591317516,
"density_atomic": 0.09530974804499359,
"volume": 503.62109841419664,
"volume_molar": 6.318494050741885,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.67758251,
"energy_per_atom": -7.909949635625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.25758251,
"band_gap": 2.9821000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.963755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.723000Z",
"spacegroup": 1
},
{
"id": "mp-1333766",
"created_at": "2022-09-04T14:41:21.181550Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n-8.420934 0.000000 0.000000\n4.061425 7.942536 0.000000\n-0.091867 -4.333027 -14.122007\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.254259 0.520622 0.331323 Li\n0.798296 0.717279 0.135526 Li\n0.294845 0.216171 0.632650 Li\n0.727033 0.387884 0.462745 Li\n0.224582 0.891166 0.961812 Li\n0.756588 0.016445 0.833509 Li\n0.248903 0.983831 0.169109 Li\n0.774747 0.106075 0.038776 Li\n0.277046 0.611628 0.537682 Li\n0.698070 0.783509 0.364340 Li\n0.201853 0.279325 0.867766 Li\n0.741502 0.483051 0.665236 Li\n0.218358 0.361939 0.077932 Mn\n0.283445 0.138751 0.424062 Mn\n0.719778 0.865085 0.574399 Mn\n0.520647 0.869264 0.174281 Mn\n0.977797 0.631647 0.325171 V\n0.476033 0.123995 0.825543 V\n0.779444 0.632010 0.925149 V\n0.023955 0.373822 0.673823 V\n0.083177 0.625951 0.123098 P\n0.023866 0.270266 0.479751 P\n0.523160 0.475994 0.274763 P\n0.020509 0.977557 0.770225 P\n0.588386 0.123692 0.627696 P\n0.519637 0.763725 0.980378 P\n0.479151 0.233593 0.017720 P\n0.412184 0.877085 0.375230 P\n0.978880 0.023262 0.228534 P\n0.477339 0.518066 0.731269 P\n0.980316 0.736458 0.518849 P\n0.912386 0.372478 0.871812 P\n0.251499 0.800458 0.101023 O\n0.064073 0.573514 0.229703 O\n0.625519 0.826043 0.071542 O\n0.118329 0.325852 0.576828 O\n0.480493 0.628540 0.276723 O\n0.091099 0.479050 0.096218 O\n0.184525 0.302056 0.432493 O\n0.724286 0.552597 0.258136 O\n0.221088 0.050939 0.755781 O\n0.503013 0.355543 0.377253 O\n0.401139 0.384128 0.199446 O\n0.765254 0.295973 0.606234 O\n0.920403 0.666007 0.058803 O\n0.432517 0.172103 0.569801 O\n0.105136 0.117955 0.301811 O\n0.574306 0.068755 0.735681 O\n0.932652 0.394711 0.417708 O\n0.425933 0.886356 0.916986 O\n0.004567 0.140299 0.124630 O\n0.612020 0.426493 0.996688 O\n0.116976 0.922597 0.502739 O\n0.978367 0.134342 0.769193 O\n0.323257 0.205758 0.066352 O\n0.407575 0.019963 0.408120 O\n0.594999 0.977815 0.598728 O\n0.672258 0.788144 0.927725 O\n0.021773 0.866536 0.228651 O\n0.887808 0.084389 0.495952 O\n0.382068 0.576954 0.998617 O\n0.993885 0.858594 0.873067 O\n0.580477 0.121711 0.078763 O\n0.071129 0.611411 0.582989 O\n0.426809 0.932916 0.269371 O\n0.896214 0.883534 0.696371 O\n0.567322 0.826548 0.436743 O\n0.068941 0.328480 0.931307 O\n0.234882 0.703843 0.395965 O\n0.609440 0.611508 0.806468 O\n0.498766 0.634773 0.629886 O\n0.782151 0.950135 0.244208 O\n0.279127 0.446161 0.749026 O\n0.821484 0.706082 0.567877 O\n0.898909 0.518371 0.900648 O\n0.521755 0.362501 0.733324 O\n0.883630 0.678288 0.423975 O\n0.382793 0.176662 0.921849 O\n0.926543 0.431279 0.764529 O\n0.736636 0.201710 0.893906 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8945837826779646,
"density_atomic": 0.08469818600174073,
"volume": 944.5302641824683,
"volume_molar": 7.110117753733512,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -510.0983486299999,
"energy_per_atom": -6.376229357874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -463.65034863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9763452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.296000Z",
"spacegroup": 1
},
{
"id": "mp-1195963",
"created_at": "2022-09-04T14:41:14.243197Z",
"structure_string": "K4 Zn4 P4 C8 O24\n1.0\n5.217948 0.000000 0.000000\n0.000000 10.705956 0.000000\n0.000000 0.000000 12.331865\nK Zn P C O\n4 4 4 8 24\ndirect\n0.633264 0.857055 0.242774 K\n0.133264 0.142945 0.757226 K\n0.133264 0.642945 0.742774 K\n0.633264 0.357055 0.257226 K\n0.154546 0.595667 0.381559 Zn\n0.654546 0.404333 0.618441 Zn\n0.654546 0.904333 0.881559 Zn\n0.154546 0.095667 0.118441 Zn\n0.657818 0.671482 0.514418 P\n0.157818 0.328518 0.485582 P\n0.157818 0.828518 0.014418 P\n0.657818 0.171482 0.985582 P\n0.615518 0.840666 0.550579 C\n0.115518 0.159334 0.449421 C\n0.115518 0.659334 0.050579 C\n0.615518 0.340666 0.949421 C\n0.653023 0.883166 0.668758 C\n0.153023 0.116834 0.331242 C\n0.153023 0.616834 0.168758 C\n0.653023 0.383166 0.831242 C\n0.951584 0.670650 0.500905 O\n0.451584 0.329350 0.499095 O\n0.451584 0.829350 0.000905 O\n0.951584 0.170650 0.999095 O\n0.513673 0.648855 0.407301 O\n0.013673 0.351145 0.592699 O\n0.013673 0.851145 0.907301 O\n0.513673 0.148855 0.092699 O\n0.571400 0.587303 0.609031 O\n0.071400 0.412697 0.390969 O\n0.071400 0.912697 0.109031 O\n0.571400 0.087303 0.890969 O\n0.589419 0.916078 0.477128 O\n0.089419 0.083922 0.522872 O\n0.089419 0.583922 0.977128 O\n0.589419 0.416078 0.022872 O\n0.501312 0.835419 0.740629 O\n0.001312 0.164581 0.259371 O\n0.001312 0.664581 0.240629 O\n0.501312 0.335419 0.759371 O\n0.831045 0.956311 0.690319 O\n0.331045 0.043689 0.309681 O\n0.331045 0.543689 0.190319 O\n0.831045 0.456311 0.809681 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"Zn",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Zn",
"density": 2.463451952844284,
"density_atomic": 0.06387026437212506,
"volume": 688.8964752618583,
"volume_molar": 9.42870805248811,
"formula_full": "K4 Zn4 P4 C8 O24",
"formula_reduced": "KZnP(CO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -306.25467542,
"energy_per_atom": -6.9603335322727276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.76667542,
"band_gap": 2.4246,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.578000Z",
"spacegroup": 33
},
{
"id": "mp-1186715",
"created_at": "2022-09-04T14:41:14.775190Z",
"structure_string": "Pr4 Si2 C2 N4 O8\n1.0\n6.521029 0.000000 0.000000\n1.773216 6.498724 0.000000\n1.987028 0.052572 6.468477\nPr Si C N O\n4 2 2 4 8\ndirect\n0.540975 0.696518 0.202230 Pr\n0.459025 0.303482 0.797770 Pr\n0.943040 0.755521 0.667930 Pr\n0.056960 0.244479 0.332070 Pr\n0.038258 0.713358 0.184042 Si\n0.961742 0.286642 0.815958 Si\n0.439329 0.809115 0.706058 C\n0.560671 0.190885 0.293942 C\n0.525729 0.907309 0.790406 N\n0.474271 0.092691 0.209594 N\n0.360610 0.704455 0.620916 N\n0.639390 0.295545 0.379084 N\n0.885356 0.127789 0.695209 O\n0.114644 0.872211 0.304791 O\n0.142476 0.382677 0.629656 O\n0.857524 0.617323 0.370344 O\n0.901561 0.794313 0.017136 O\n0.098439 0.205687 0.982864 O\n0.732885 0.471078 0.895575 O\n0.267115 0.528922 0.104425 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Pr",
"Si",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Pr-Si",
"density": 5.014779764897602,
"density_atomic": 0.07295981647542582,
"volume": 274.12349655150734,
"volume_molar": 8.25405140928276,
"formula_full": "Pr4 Si2 C2 N4 O8",
"formula_reduced": "Pr2SiC(NO2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -174.58092020000004,
"energy_per_atom": -8.729046010000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.64092019999998,
"band_gap": 3.896700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.748000Z",
"spacegroup": 2
},
{
"id": "mp-1252036",
"created_at": "2022-09-04T14:41:14.249601Z",
"structure_string": "Sr4 Y2 Al2 V4 O14\n1.0\n-11.087957 2.926850 2.824324\n11.088198 -2.915853 2.813937\n11.087746 2.915053 -2.812997\nSr Y Al V O\n4 2 2 4 14\ndirect\n0.037533 0.854372 0.869189 Sr\n0.982513 0.168373 0.128463 Sr\n0.037513 0.668327 0.683151 Sr\n0.982471 0.354093 0.314039 Sr\n0.013494 0.510563 0.502530 Y\n0.013411 0.010948 0.002868 Y\n0.568593 0.740791 0.327813 Al\n0.413250 0.241036 0.672193 Al\n0.518589 0.445169 0.923360 V\n0.520782 0.598877 0.078951 V\n0.518500 0.095257 0.573433 V\n0.520607 0.941633 0.421895 V\n0.009182 0.935179 0.573982 O\n0.358039 0.434526 0.423488 O\n0.430335 0.163840 0.132018 O\n0.006267 0.287269 0.852014 O\n0.430437 0.798399 0.766528 O\n0.006219 0.654230 0.218992 O\n0.625563 0.744958 0.734705 O\n0.036224 0.901544 0.282415 O\n0.625589 0.390900 0.380591 O\n0.036204 0.253823 0.634609 O\n0.477664 0.856222 0.261934 O\n0.596655 0.217204 0.739983 O\n0.477751 0.715856 0.121428 O\n0.596613 0.356607 0.879428 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Al",
"V",
"O"
],
"chemical_system": "Al-O-Sr-V-Y",
"density": 4.592252920849204,
"density_atomic": 0.07119071482159203,
"volume": 365.21616709647424,
"volume_molar": 8.4591660233948,
"formula_full": "Sr4 Y2 Al2 V4 O14",
"formula_reduced": "Sr2YAlV2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -209.84395583,
"energy_per_atom": -8.070921378076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.42595583,
"band_gap": 0.7058,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.735000Z",
"spacegroup": 8
},
{
"id": "mp-775267",
"created_at": "2022-09-04T14:41:18.204043Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.951731 0.079183 -0.014304\n3.872462 -7.505958 0.001778\n3.979096 2.175958 -13.977541\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.147948 0.255353 0.331906 Li\n0.149527 0.796021 0.132672 Li\n0.151205 0.295172 0.632377 Li\n0.149528 0.724773 0.460327 Li\n0.149956 0.225400 0.961015 Li\n0.148622 0.757471 0.832975 Li\n0.850393 0.242657 0.167785 Li\n0.853308 0.773697 0.038332 Li\n0.849490 0.275113 0.539138 Li\n0.850614 0.703027 0.367823 Li\n0.849497 0.204363 0.868470 Li\n0.851215 0.743485 0.668082 Li\n0.042942 0.977659 0.325735 Mn\n0.562570 0.221901 0.073652 Mn\n0.437654 0.281138 0.424095 Mn\n0.560532 0.721361 0.575986 Mn\n0.045742 0.478571 0.825881 V\n0.435085 0.781720 0.927080 V\n0.954547 0.521378 0.173732 V\n0.952442 0.024711 0.675345 V\n0.251392 0.085818 0.124714 P\n0.250010 0.022789 0.478094 P\n0.252100 0.519181 0.268300 P\n0.249769 0.022535 0.770652 P\n0.249180 0.587717 0.625842 P\n0.250533 0.521063 0.978490 P\n0.748004 0.481359 0.020254 P\n0.748368 0.416215 0.375736 P\n0.753966 0.971798 0.229470 P\n0.749955 0.477083 0.730573 P\n0.745858 0.979468 0.521199 P\n0.749152 0.916178 0.875806 P\n0.099539 0.258671 0.103761 O\n0.196117 0.067861 0.231750 O\n0.097726 0.614991 0.077108 O\n0.097219 0.117551 0.576407 O\n0.099332 0.473021 0.266678 O\n0.426274 0.091597 0.096763 O\n0.266978 0.183040 0.431748 O\n0.199051 0.713744 0.249954 O\n0.193207 0.220485 0.754449 O\n0.263599 0.499918 0.371455 O\n0.425285 0.387098 0.194115 O\n0.098821 0.762122 0.605278 O\n0.266396 0.927990 0.061480 O\n0.261491 0.430483 0.565228 O\n0.583845 0.100013 0.303773 O\n0.193727 0.572029 0.734217 O\n0.189360 0.929990 0.413460 O\n0.188953 0.427035 0.916090 O\n0.749163 0.991977 0.126186 O\n0.579154 0.615482 0.002795 O\n0.577839 0.114904 0.505222 O\n0.095862 0.979039 0.768873 O\n0.732100 0.323007 0.068198 O\n0.574414 0.407415 0.402352 O\n0.423966 0.594223 0.598346 O\n0.262064 0.681277 0.931829 O\n0.910884 0.015630 0.232238 O\n0.417257 0.885631 0.493096 O\n0.419570 0.387239 0.992903 O\n0.263694 0.999197 0.873273 O\n0.806607 0.575655 0.083188 O\n0.807349 0.071407 0.584379 O\n0.804491 0.430966 0.267365 O\n0.420529 0.895376 0.695444 O\n0.729726 0.578246 0.436875 O\n0.733027 0.074980 0.939083 O\n0.899706 0.247075 0.397197 O\n0.580050 0.606894 0.806384 O\n0.739179 0.495120 0.628208 O\n0.809963 0.775001 0.247600 O\n0.805479 0.279646 0.748789 O\n0.728316 0.820648 0.569895 O\n0.578952 0.906742 0.901128 O\n0.903139 0.522812 0.733142 O\n0.901579 0.879251 0.424754 O\n0.900807 0.385427 0.922143 O\n0.805550 0.933619 0.768061 O\n0.901562 0.742305 0.895803 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8996698429301957,
"density_atomic": 0.08484700880653824,
"volume": 942.8735452820732,
"volume_molar": 7.0976465107110975,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.31015842,
"energy_per_atom": -7.61637698025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.86215842,
"band_gap": 0.3627,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0006281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.818000Z",
"spacegroup": 1
},
{
"id": "mp-758839",
"created_at": "2022-09-04T14:41:14.776917Z",
"structure_string": "Ni1 P4 H16 N2 O16\n1.0\n-7.091017 0.000000 0.000000\n-0.200574 -7.317049 0.000000\n2.485146 1.053503 7.258410\nNi P H N O\n1 4 16 2 16\ndirect\n0.000000 0.500000 0.000000 Ni\n0.844828 0.260455 0.261840 P\n0.744578 0.788841 0.744971 P\n0.255422 0.211159 0.255029 P\n0.155172 0.739545 0.738160 P\n0.759437 0.023602 0.038708 H\n0.887526 0.309731 0.658363 H\n0.679359 0.613716 0.163941 H\n0.880783 0.174045 0.801144 H\n0.625059 0.840117 0.194227 H\n0.583970 0.701555 0.333901 H\n0.439077 0.678525 0.109758 H\n0.574581 0.278088 0.422252 H\n0.425419 0.721912 0.577748 H\n0.560923 0.321475 0.890242 H\n0.416030 0.298445 0.666099 H\n0.374941 0.159883 0.805773 H\n0.119217 0.825955 0.198856 H\n0.320641 0.386284 0.836059 H\n0.112474 0.690269 0.341637 H\n0.240563 0.976398 0.961292 H\n0.581650 0.707971 0.199996 N\n0.418350 0.292029 0.800004 N\n0.807351 0.383294 0.111701 O\n0.918580 0.766696 0.648363 O\n0.751155 0.062362 0.172012 O\n0.948654 0.284510 0.786425 O\n0.772412 0.331503 0.422029 O\n0.760633 0.985156 0.846546 O\n0.753397 0.636858 0.859091 O\n0.559498 0.762601 0.563724 O\n0.440502 0.237399 0.436276 O\n0.246603 0.363142 0.140909 O\n0.239367 0.014844 0.153454 O\n0.227588 0.668497 0.577971 O\n0.051346 0.715490 0.213575 O\n0.248845 0.937638 0.827988 O\n0.081420 0.233304 0.351637 O\n0.192649 0.616706 0.888299 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Ni",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Ni-O-P",
"density": 2.1284221191684303,
"density_atomic": 0.10355679976632969,
"volume": 376.60491718555795,
"volume_molar": 5.815302108204033,
"formula_full": "Ni1 P4 H16 N2 O16",
"formula_reduced": "NiP4H16(NO8)2",
"formula_anonymous": "AB2C4D16E16",
"energy": -242.38262781,
"energy_per_atom": -6.214939174615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.12762781,
"band_gap": 4.668900000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.392000Z",
"spacegroup": 2
},
{
"id": "mp-758920",
"created_at": "2022-09-04T14:41:17.434260Z",
"structure_string": "Ba6 V4 P12 H12 O48\n1.0\n12.718607 -4.766655 0.000000\n12.718607 4.766655 0.000000\n10.932169 0.000000 8.060499\nBa V P H O\n6 4 12 12 48\ndirect\n0.750000 0.160810 0.339190 Ba\n0.660810 0.250000 0.839190 Ba\n0.839190 0.660810 0.250000 Ba\n0.160810 0.339190 0.750000 Ba\n0.339190 0.750000 0.160810 Ba\n0.250000 0.839190 0.660810 Ba\n0.250000 0.250000 0.250000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 V\n0.602053 0.046769 0.255385 P\n0.046769 0.255385 0.602053 P\n0.897947 0.244615 0.453231 P\n0.255385 0.602053 0.046769 P\n0.546769 0.102053 0.755385 P\n0.755385 0.546769 0.102053 P\n0.244615 0.453231 0.897947 P\n0.453231 0.897947 0.244615 P\n0.102053 0.755385 0.546769 P\n0.744615 0.397947 0.953231 P\n0.953231 0.744615 0.397947 P\n0.397947 0.953231 0.744615 P\n0.986146 0.065416 0.390752 H\n0.609248 0.013854 0.934584 H\n0.513854 0.109248 0.434584 H\n0.934584 0.609248 0.013854 H\n0.890752 0.565416 0.486146 H\n0.565416 0.486146 0.890752 H\n0.434584 0.513854 0.109248 H\n0.065416 0.390752 0.986146 H\n0.109248 0.434584 0.513854 H\n0.486146 0.890752 0.565416 H\n0.390752 0.986146 0.065416 H\n0.013854 0.934584 0.609248 H\n0.780505 0.000504 0.116571 O\n0.482102 0.189197 0.173155 O\n0.310803 0.017898 0.326845 O\n0.326845 0.310803 0.017898 O\n0.189197 0.173155 0.482102 O\n0.000504 0.116571 0.780505 O\n0.938039 0.098333 0.604372 O\n0.902798 0.181929 0.386956 O\n0.017898 0.326845 0.310803 O\n0.173155 0.482102 0.189197 O\n0.613044 0.097202 0.818071 O\n0.901667 0.395628 0.061961 O\n0.895628 0.401667 0.561961 O\n0.597202 0.113044 0.318071 O\n0.719495 0.383429 0.499496 O\n0.116571 0.780505 0.000504 O\n0.438039 0.104372 0.598333 O\n0.395628 0.061961 0.901667 O\n0.681929 0.402798 0.886956 O\n0.500504 0.280505 0.616571 O\n0.886956 0.681929 0.402798 O\n0.818071 0.613044 0.097202 O\n0.598333 0.438039 0.104372 O\n0.616571 0.500504 0.280505 O\n0.383429 0.499496 0.719495 O\n0.401667 0.561961 0.895628 O\n0.181929 0.386956 0.902798 O\n0.113044 0.318071 0.597202 O\n0.499496 0.719495 0.383429 O\n0.318071 0.597202 0.113044 O\n0.561961 0.895628 0.401667 O\n0.604372 0.938039 0.098333 O\n0.883429 0.219495 0.999496 O\n0.280505 0.616571 0.500504 O\n0.402798 0.886956 0.681929 O\n0.104372 0.598333 0.438039 O\n0.098333 0.604372 0.938039 O\n0.386956 0.902798 0.181929 O\n0.982102 0.673155 0.689197 O\n0.826845 0.517898 0.810803 O\n0.097202 0.818071 0.613044 O\n0.061961 0.901667 0.395628 O\n0.999496 0.883429 0.219495 O\n0.810803 0.826845 0.517898 O\n0.673155 0.689197 0.982102 O\n0.517898 0.810803 0.826845 O\n0.689197 0.982102 0.673155 O\n0.219495 0.999496 0.883429 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ba",
"V",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P-V",
"density": 3.703025636428297,
"density_atomic": 0.08390129429857114,
"volume": 977.3389157525365,
"volume_molar": 7.177649415716533,
"formula_full": "Ba6 V4 P12 H12 O48",
"formula_reduced": "Ba3V2P6(HO4)6",
"formula_anonymous": "A2B3C6D6E24",
"energy": -603.32491076,
"energy_per_atom": -7.3576208629268285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.54891076,
"band_gap": 1.8233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1893171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.716000Z",
"spacegroup": 167
}
]
}