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=-created_at&page=10386",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10384",
"results": [
{
"id": "mp-1216935",
"created_at": "2022-09-04T14:40:19.179260Z",
"structure_string": "Tm1 Fe10 Mo2\n1.0\n0.000000 0.000000 4.743569\n-4.279170 4.240728 2.371784\n-4.279170 -4.240728 -2.371784\nTm Fe Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.716657 0.783343 0.216657 Fe\n0.283343 0.216657 0.783343 Fe\n0.500000 0.778685 0.778685 Fe\n0.500000 0.221315 0.221315 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641408 0.358592 0.641408 Fe\n0.358592 0.641408 0.358592 Fe\n0.000000 0.357474 0.357474 Mo\n0.000000 0.642526 0.642526 Mo\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Tm",
"Fe",
"Mo"
],
"chemical_system": "Fe-Mo-Tm",
"density": 8.866541958456502,
"density_atomic": 0.07551064439976461,
"volume": 172.16115824910804,
"volume_molar": 7.975220987544336,
"formula_full": "Tm1 Fe10 Mo2",
"formula_reduced": "Tm(Fe5Mo)2",
"formula_anonymous": "AB2C10",
"energy": -111.08040953,
"energy_per_atom": -8.544646886923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.08040953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.7759015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.861000Z",
"spacegroup": 71
},
{
"id": "mp-1206779",
"created_at": "2022-09-04T14:40:19.178372Z",
"structure_string": "Th2 Si2 Ir2\n1.0\n-2.095252 2.095252 7.233458\n2.095252 -2.095252 7.233458\n2.095252 2.095252 -7.233458\nTh Si Ir\n2 2 2\ndirect\n0.577875 0.577875 0.000000 Th\n0.327875 0.827875 0.500000 Th\n0.000433 0.000433 0.000000 Si\n0.750433 0.250433 0.500000 Si\n0.168692 0.168692 0.000000 Ir\n0.918692 0.418692 0.500000 Ir\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Th",
"density": 11.826769734938182,
"density_atomic": 0.04723596228327519,
"volume": 127.0218644857462,
"volume_molar": 12.749059125513476,
"formula_full": "Th2 Si2 Ir2",
"formula_reduced": "ThSiIr",
"formula_anonymous": "ABC",
"energy": -49.51925985,
"energy_per_atom": -8.253209974999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.51925985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.216000Z",
"spacegroup": 109
},
{
"id": "mp-707342",
"created_at": "2022-09-04T14:40:19.167914Z",
"structure_string": "Zn2 H36 Ru4 Br14 N12\n1.0\n10.495229 0.000000 0.000000\n0.000000 9.250109 0.000000\n0.000000 1.105379 10.344231\nZn H Ru Br N\n2 36 4 14 12\ndirect\n0.250000 0.262554 0.506813 Zn\n0.750000 0.737446 0.493187 Zn\n0.869875 0.580597 0.144046 H\n0.369875 0.419403 0.855954 H\n0.130125 0.419403 0.855954 H\n0.630125 0.580597 0.144046 H\n0.980078 0.452843 0.141580 H\n0.480078 0.547157 0.858420 H\n0.019922 0.547157 0.858420 H\n0.519922 0.452843 0.141580 H\n0.894000 0.464271 0.273440 H\n0.394000 0.535729 0.726560 H\n0.106000 0.535729 0.726560 H\n0.606000 0.464271 0.273440 H\n0.829975 0.196281 0.340621 H\n0.329975 0.803719 0.659379 H\n0.170025 0.803719 0.659379 H\n0.670025 0.196281 0.340621 H\n0.750000 0.084196 0.258738 H\n0.250000 0.915804 0.741262 H\n0.750000 0.931830 0.778207 H\n0.250000 0.068170 0.221793 H\n0.828902 0.920366 0.915830 H\n0.328902 0.079634 0.084170 H\n0.171098 0.079634 0.084170 H\n0.671098 0.920366 0.915830 H\n0.910541 0.096560 0.695194 H\n0.410541 0.903440 0.304806 H\n0.089459 0.903440 0.304806 H\n0.589459 0.096560 0.695194 H\n0.972451 0.246913 0.736051 H\n0.472451 0.753087 0.263949 H\n0.027549 0.753087 0.263949 H\n0.527549 0.246913 0.736051 H\n0.853620 0.256365 0.633478 H\n0.353620 0.743635 0.366522 H\n0.146380 0.743635 0.366522 H\n0.646380 0.256365 0.633478 H\n0.750000 0.332652 0.108864 Ru\n0.250000 0.667348 0.891136 Ru\n0.750000 0.194287 0.867295 Ru\n0.250000 0.805713 0.132705 Ru\n0.750000 0.473242 0.882110 Br\n0.250000 0.526758 0.117890 Br\n0.570219 0.177011 0.035205 Br\n0.070219 0.822989 0.964795 Br\n0.429781 0.822989 0.964795 Br\n0.929781 0.177011 0.035205 Br\n0.250000 0.528925 0.507130 Br\n0.750000 0.471075 0.492870 Br\n0.250000 0.186517 0.742967 Br\n0.750000 0.813483 0.257033 Br\n0.067468 0.174263 0.395863 Br\n0.567468 0.825737 0.604137 Br\n0.932532 0.825737 0.604137 Br\n0.432532 0.174263 0.395863 Br\n0.890433 0.473447 0.174146 N\n0.390433 0.526553 0.825854 N\n0.109567 0.526553 0.825854 N\n0.609567 0.473447 0.174146 N\n0.750000 0.189150 0.284496 N\n0.250000 0.810850 0.715504 N\n0.750000 0.965871 0.869320 N\n0.250000 0.034129 0.130680 N\n0.886983 0.199346 0.716925 N\n0.386983 0.800654 0.283075 N\n0.113017 0.800654 0.283075 N\n0.613017 0.199346 0.716925 N\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Zn",
"H",
"Ru",
"Br",
"N"
],
"chemical_system": "Br-H-N-Ru-Zn",
"density": 3.0724578361950736,
"density_atomic": 0.06771298089452826,
"volume": 1004.2387604515419,
"volume_molar": 8.893628194245744,
"formula_full": "Zn2 H36 Ru4 Br14 N12",
"formula_reduced": "ZnH18Ru2Br7N6",
"formula_anonymous": "AB2C6D7E18",
"energy": -328.62723454,
"energy_per_atom": -4.832753449117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.81923454,
"band_gap": 1.5730999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0029852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.984000Z",
"spacegroup": 11
},
{
"id": "mp-1080558",
"created_at": "2022-09-04T14:40:19.166488Z",
"structure_string": "Nd2 Ge4 Ir4\n1.0\n4.279769 0.000000 0.000000\n0.000000 4.279769 0.000000\n0.000000 0.000000 10.208940\nNd Ge Ir\n2 4 4\ndirect\n0.000000 0.500000 0.257424 Nd\n0.500000 0.000000 0.742576 Nd\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.868552 Ge\n0.500000 0.000000 0.131448 Ge\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.627106 Ir\n0.500000 0.000000 0.372894 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Nd",
"density": 11.969867098888912,
"density_atomic": 0.053478435218999934,
"volume": 186.99126029116084,
"volume_molar": 11.260876903631692,
"formula_full": "Nd2 Ge4 Ir4",
"formula_reduced": "Nd(GeIr)2",
"formula_anonymous": "AB2C2",
"energy": -71.18320548,
"energy_per_atom": -7.118320548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.18320548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.935000Z",
"spacegroup": 129
},
{
"id": "mp-1206126",
"created_at": "2022-09-04T14:40:19.164422Z",
"structure_string": "Nd1 P2 Pd2\n1.0\n-2.082482 2.082482 5.000074\n2.082482 -2.082482 5.000074\n2.082482 2.082482 -5.000074\nNd P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.387250 0.387250 0.000000 P\n0.612750 0.612750 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"P",
"Pd"
],
"chemical_system": "Nd-P-Pd",
"density": 8.022224018233223,
"density_atomic": 0.05764625103450767,
"volume": 86.73590927893899,
"volume_molar": 10.446717092487214,
"formula_full": "Nd1 P2 Pd2",
"formula_reduced": "Nd(PPd)2",
"formula_anonymous": "AB2C2",
"energy": -30.76409428,
"energy_per_atom": -6.152818856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.76409428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.359000Z",
"spacegroup": 139
},
{
"id": "mp-1176733",
"created_at": "2022-09-04T14:40:19.159907Z",
"structure_string": "Li2 Fe4 C4 O14\n1.0\n2.436003 -4.219282 0.000000\n2.436003 4.219282 0.000000\n0.000000 0.000000 15.966189\nLi Fe C O\n2 4 4 14\ndirect\n0.000000 0.000000 0.988581 Li\n0.000000 0.000000 0.488581 Li\n0.333333 0.666667 0.865287 Fe\n0.333333 0.666667 0.634585 Fe\n0.666667 0.333333 0.365287 Fe\n0.666667 0.333333 0.134585 Fe\n0.666667 0.333333 0.917965 C\n0.666667 0.333333 0.586870 C\n0.333333 0.666667 0.417965 C\n0.333333 0.666667 0.086870 C\n0.917775 0.600146 0.586162 O\n0.600146 0.917775 0.086162 O\n0.682781 0.605342 0.916550 O\n0.605342 0.682781 0.416550 O\n0.922561 0.317219 0.916550 O\n0.317219 0.922561 0.416550 O\n0.666667 0.333333 0.243703 O\n0.333333 0.666667 0.743703 O\n0.682371 0.082225 0.586162 O\n0.082225 0.682371 0.086162 O\n0.399854 0.317629 0.586162 O\n0.317629 0.399854 0.086162 O\n0.394658 0.077439 0.916550 O\n0.077439 0.394658 0.416550 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.576748729247027,
"density_atomic": 0.0731246176774354,
"volume": 328.206844183007,
"volume_molar": 8.23544922527273,
"formula_full": "Li2 Fe4 C4 O14",
"formula_reduced": "LiFe2C2O7",
"formula_anonymous": "AB2C2D7",
"energy": -186.47359525,
"energy_per_atom": -7.769733135416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.83159525,
"band_gap": 1.7614,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.477000Z",
"spacegroup": 159
},
{
"id": "mp-1009014",
"created_at": "2022-09-04T14:40:19.158704Z",
"structure_string": "Li1 Cu1 O1\n1.0\n0.000000 2.466295 2.466295\n2.466295 0.000000 2.466295\n2.466295 2.466295 0.000000\nLi Cu O\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 4.78665199870624,
"density_atomic": 0.09998991326488071,
"volume": 30.00302632579325,
"volume_molar": 6.022748258663753,
"formula_full": "Li1 Cu1 O1",
"formula_reduced": "LiCuO",
"formula_anonymous": "ABC",
"energy": -14.051549259999998,
"energy_per_atom": -4.683849753333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.36454926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.646000Z",
"spacegroup": 216
},
{
"id": "mp-1022471",
"created_at": "2022-09-04T14:40:19.157401Z",
"structure_string": "Mg12 Zr2 Ni2\n1.0\n4.839609 0.000000 0.000000\n0.000000 6.086549 0.000000\n0.000000 0.000000 11.083311\nMg Zr Ni\n12 2 2\ndirect\n0.000000 0.255432 0.074403 Mg\n0.000000 0.744568 0.074403 Mg\n0.000000 0.000000 0.333110 Mg\n0.500000 0.744826 0.420591 Mg\n0.500000 0.255174 0.420591 Mg\n0.500000 0.000000 0.174179 Mg\n0.000000 0.755432 0.574403 Mg\n0.000000 0.244568 0.574403 Mg\n0.000000 0.500000 0.833110 Mg\n0.500000 0.244826 0.920591 Mg\n0.500000 0.755174 0.920591 Mg\n0.500000 0.500000 0.674179 Mg\n0.000000 0.500000 0.309870 Zr\n0.000000 0.000000 0.809870 Zr\n0.500000 0.500000 0.192852 Ni\n0.500000 0.000000 0.692852 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Ni"
],
"chemical_system": "Mg-Ni-Zr",
"density": 3.0084937269418863,
"density_atomic": 0.049008235285874606,
"volume": 326.4757424271426,
"volume_molar": 12.28801797263598,
"formula_full": "Mg12 Zr2 Ni2",
"formula_reduced": "Mg6ZrNi",
"formula_anonymous": "ABC6",
"energy": -47.13314076,
"energy_per_atom": -2.9458212975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.13314076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.394000Z",
"spacegroup": 38
},
{
"id": "mp-1244934",
"created_at": "2022-09-04T14:40:19.153762Z",
"structure_string": "Ga50 N50\n1.0\n11.231575 0.566771 0.014541\n0.552065 12.410931 -0.310176\n0.025548 -0.301053 11.399489\nGa N\n50 50\ndirect\n0.066153 0.690940 0.631082 Ga\n0.291099 0.672098 0.352073 Ga\n0.018427 0.568920 0.055816 Ga\n0.831353 0.755604 0.579091 Ga\n0.167087 0.212531 0.179211 Ga\n0.519111 0.521874 0.768114 Ga\n0.423962 0.748660 0.816984 Ga\n0.128804 0.009448 0.099261 Ga\n0.455383 0.456143 0.510980 Ga\n0.933299 0.128695 0.215707 Ga\n0.222659 0.938500 0.833569 Ga\n0.212506 0.170273 0.875657 Ga\n0.775710 0.445709 0.903200 Ga\n0.879629 0.325961 0.069133 Ga\n0.088560 0.310389 0.381035 Ga\n0.514547 0.961722 0.815742 Ga\n0.892744 0.114797 0.492029 Ga\n0.548117 0.616170 0.034743 Ga\n0.615694 0.545953 0.399464 Ga\n0.839556 0.002354 0.657919 Ga\n0.021657 0.718228 0.315065 Ga\n0.562308 0.704426 0.272879 Ga\n0.936429 0.348826 0.625443 Ga\n0.584604 0.151508 0.958935 Ga\n0.421856 0.253081 0.286632 Ga\n0.546905 0.883827 0.067536 Ga\n0.143961 0.472298 0.212556 Ga\n0.887831 0.553470 0.463761 Ga\n0.376415 0.862334 0.568542 Ga\n0.833124 0.975732 0.984753 Ga\n0.949376 0.587463 0.778868 Ga\n0.682039 0.309305 0.618879 Ga\n0.991240 0.167352 0.731385 Ga\n0.151636 0.515802 0.489831 Ga\n0.400793 0.060414 0.061563 Ga\n0.986447 0.177436 0.956950 Ga\n0.652449 0.891788 0.631158 Ga\n0.673118 0.684756 0.857261 Ga\n0.306824 0.631747 0.605562 Ga\n0.808668 0.558194 0.186450 Ga\n0.820929 0.346164 0.358005 Ga\n0.791420 0.762613 0.108378 Ga\n0.021761 0.908114 0.753708 Ga\n0.426538 0.281623 0.734632 Ga\n0.343591 0.879082 0.296058 Ga\n0.248413 0.603133 0.919001 Ga\n0.071335 0.923078 0.299477 Ga\n0.547851 0.704850 0.554168 Ga\n0.745659 0.561312 0.634337 Ga\n0.963797 0.776335 0.903738 Ga\n0.269693 0.125838 0.524325 N\n0.578326 0.213483 0.807085 N\n0.603951 0.101436 0.263394 N\n0.960963 0.050949 0.350956 N\n0.953494 0.695607 0.470763 N\n0.069033 0.628809 0.909444 N\n0.785864 0.499855 0.338549 N\n0.357633 0.613364 0.777663 N\n0.696684 0.940721 0.402653 N\n0.249204 0.773644 0.003785 N\n0.603631 0.642281 0.705925 N\n0.532922 0.756421 0.945826 N\n0.240043 0.367800 0.449943 N\n0.841183 0.457195 0.741901 N\n0.136262 0.389265 0.786647 N\n0.346721 0.335058 0.459319 N\n0.742157 0.089047 0.893180 N\n0.511926 0.083229 0.555021 N\n0.005339 0.429651 0.496011 N\n0.675259 0.656862 0.143874 N\n0.392123 0.537531 0.201100 N\n0.353180 0.455097 0.197612 N\n0.389341 0.369988 0.938391 N\n0.924461 0.675523 0.176685 N\n0.168803 0.900500 0.505450 N\n0.246522 0.032329 0.971367 N\n0.622747 0.528874 0.904808 N\n0.487382 0.831414 0.214545 N\n0.098562 0.942475 0.567940 N\n0.605722 0.362085 0.221005 N\n0.546025 0.148736 0.503336 N\n0.956761 0.055251 0.057163 N\n0.728861 0.867625 0.346340 N\n0.860590 0.270269 0.218532 N\n0.336582 0.175117 0.174129 N\n0.148691 0.591238 0.335651 N\n0.224936 0.806079 0.097048 N\n0.602183 0.380537 0.125346 N\n0.676056 0.193206 0.744118 N\n0.877179 0.477576 0.046570 N\n0.724342 0.896358 0.063741 N\n0.172937 0.156351 0.538095 N\n0.679227 0.105097 0.198904 N\n0.212570 0.412266 0.731866 N\n0.808062 0.276922 0.506057 N\n0.532097 0.391224 0.656566 N\n0.370384 0.885655 0.752719 N\n0.763619 0.123287 0.787188 N\n0.312937 0.347876 0.993586 N\n0.835325 0.690060 0.870062 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.387677692162994,
"density_atomic": 0.06311550783258221,
"volume": 1584.396663103087,
"volume_molar": 9.541459724881088,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.28643444,
"energy_per_atom": -5.6528643444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.23643444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.549000Z",
"spacegroup": 1
},
{
"id": "mp-29254",
"created_at": "2022-09-04T14:40:19.153655Z",
"structure_string": "Pr2 I2 O2\n1.0\n4.124515 0.000000 0.000000\n0.000000 4.124515 0.000000\n0.000000 0.000000 9.890152\nPr I O\n2 2 2\ndirect\n0.000000 0.500000 0.880564 Pr\n0.500000 0.000000 0.119436 Pr\n0.500000 0.000000 0.686109 I\n0.000000 0.500000 0.313891 I\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"I",
"O"
],
"chemical_system": "I-O-Pr",
"density": 5.602222736300932,
"density_atomic": 0.035661738359178116,
"volume": 168.24754698072098,
"volume_molar": 16.886840174043577,
"formula_full": "Pr2 I2 O2",
"formula_reduced": "PrIO",
"formula_anonymous": "ABC",
"energy": -40.65659842,
"energy_per_atom": -6.776099736666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.52459842,
"band_gap": 3.6584,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.081000Z",
"spacegroup": 129
},
{
"id": "mp-1191586",
"created_at": "2022-09-04T14:40:19.150729Z",
"structure_string": "Zn2 B4 H16\n1.0\n-3.508591 3.508591 6.102128\n3.508591 -3.508591 6.102128\n3.508591 3.508591 -6.102128\nZn B H\n2 4 16\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.814873 0.125000 0.189873 B\n0.935127 0.625000 0.810127 B\n0.375000 0.064873 0.189873 B\n0.875000 0.185127 0.810127 B\n0.905011 0.703790 0.698888 H\n0.004902 0.206124 0.301112 H\n0.844989 0.043876 0.298779 H\n0.745098 0.546210 0.701221 H\n0.793876 0.995098 0.698888 H\n0.296210 0.094989 0.301112 H\n0.453790 0.254902 0.298779 H\n0.956124 0.155011 0.701221 H\n0.023665 0.750051 0.050523 H\n0.699529 0.973142 0.949477 H\n0.726335 0.276858 0.226386 H\n0.050471 0.499949 0.773614 H\n0.026858 0.300471 0.050523 H\n0.249949 0.976335 0.949477 H\n0.500051 0.949529 0.226386 H\n0.723142 0.273665 0.773614 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zn",
"B",
"H"
],
"chemical_system": "B-H-Zn",
"density": 1.0510606790070132,
"density_atomic": 0.07321766695195134,
"volume": 300.473928163231,
"volume_molar": 8.22498313685957,
"formula_full": "Zn2 B4 H16",
"formula_reduced": "Zn(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -87.31897497,
"energy_per_atom": -3.9690443168181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.45497497,
"band_gap": 4.6445,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.847000Z",
"spacegroup": 98
},
{
"id": "mp-1209079",
"created_at": "2022-09-04T14:40:19.150301Z",
"structure_string": "Sc8 Si4 O20\n1.0\n0.000000 -6.483771 0.000000\n5.917301 -3.241886 -3.610457\n5.891956 -3.241886 6.301546\nSc Si O\n8 4 20\ndirect\n0.704095 0.602211 0.476095 Sc\n0.295905 0.397789 0.523905 Sc\n0.782402 0.897789 0.023905 Sc\n0.217598 0.102211 0.976095 Sc\n0.518226 0.562111 0.158385 Sc\n0.481774 0.437889 0.841615 Sc\n0.238723 0.937889 0.341615 Sc\n0.761277 0.062111 0.658385 Sc\n0.721286 0.058013 0.307929 Si\n0.278714 0.941987 0.692071 Si\n0.087228 0.441987 0.192071 Si\n0.912772 0.558013 0.807929 Si\n0.580012 0.908682 0.337509 O\n0.419988 0.091318 0.662491 O\n0.826203 0.591318 0.162491 O\n0.173797 0.408682 0.837509 O\n0.416534 0.862244 0.102410 O\n0.583466 0.137756 0.897590 O\n0.381189 0.637756 0.397590 O\n0.618811 0.362244 0.602410 O\n0.545299 0.284363 0.318093 O\n0.454701 0.715637 0.681907 O\n0.147755 0.215637 0.181907 O\n0.852245 0.784363 0.818093 O\n0.283339 0.531280 0.061125 O\n0.716661 0.468720 0.938875 O\n0.875743 0.968720 0.438875 O\n0.124257 0.031280 0.561125 O\n0.898237 0.035222 0.132251 O\n0.101763 0.964778 0.867749 O\n0.065710 0.464778 0.367749 O\n0.934290 0.535222 0.632251 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sc",
"Si",
"O"
],
"chemical_system": "O-Sc-Si",
"density": 3.4635955548549884,
"density_atomic": 0.08427821385124236,
"volume": 379.69480530855225,
"volume_molar": 7.145548635652803,
"formula_full": "Sc8 Si4 O20",
"formula_reduced": "Sc2SiO5",
"formula_anonymous": "AB2C5",
"energy": -289.81894773,
"energy_per_atom": -9.0568421165625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.07894773,
"band_gap": 4.471299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.328000Z",
"spacegroup": 15
}
]
}