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=total_magnetization&page=66",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=64",
"results": [
{
"id": "mp-772427",
"created_at": "2022-09-04T14:39:48.480275Z",
"structure_string": "Li12 Fe4 P8 O32\n1.0\n0.000248 4.704276 -0.000030\n3.365103 -2.352073 13.166223\n9.123891 0.000398 -0.595076\nLi Fe P O\n12 4 8 32\ndirect\n0.327325 0.751011 0.623999 Li\n0.827326 0.751009 0.124012 Li\n0.172139 0.250974 0.874107 Li\n0.672139 0.250981 0.374096 Li\n0.296360 0.658334 0.338504 Li\n0.796360 0.658336 0.838495 Li\n0.110133 0.158098 0.588264 Li\n0.610150 0.158096 0.088257 Li\n0.889196 0.843786 0.409599 Li\n0.389198 0.843771 0.909597 Li\n0.702387 0.343597 0.660312 Li\n0.202392 0.343604 0.160310 Li\n0.249318 0.500908 0.750065 Fe\n0.999960 0.000929 0.998591 Fe\n0.749374 0.500969 0.250055 Fe\n0.499825 0.000918 0.498638 Fe\n0.424443 0.886064 0.214018 P\n0.924407 0.886068 0.714027 P\n0.209921 0.386027 0.465095 P\n0.709921 0.386032 0.965109 P\n0.789014 0.615905 0.534551 P\n0.289003 0.615894 0.034534 P\n0.575264 0.115692 0.783562 P\n0.075237 0.115694 0.283562 P\n0.166109 0.868096 0.106847 O\n0.666067 0.868099 0.606863 O\n0.450462 0.368172 0.358016 O\n0.950466 0.368169 0.858013 O\n0.548953 0.633888 0.641870 O\n0.048949 0.633888 0.141867 O\n0.833439 0.133669 0.890809 O\n0.333402 0.133669 0.390812 O\n0.654547 0.969235 0.126316 O\n0.154499 0.969241 0.626315 O\n0.062983 0.469253 0.377598 O\n0.562987 0.469252 0.877585 O\n0.936031 0.532726 0.622252 O\n0.436009 0.532721 0.122261 O\n0.345296 0.032321 0.871065 O\n0.845264 0.032326 0.371054 O\n0.557921 0.791158 0.265469 O\n0.057894 0.791159 0.765458 O\n0.981637 0.290999 0.516025 O\n0.481647 0.290996 0.016016 O\n0.017368 0.710800 0.482857 O\n0.517359 0.710795 0.982870 O\n0.441468 0.210591 0.732640 O\n0.941454 0.210590 0.232621 O\n0.638734 0.585529 0.393362 O\n0.138737 0.585524 0.893349 O\n0.694811 0.085619 0.642075 O\n0.194832 0.085618 0.142087 O\n0.304795 0.916301 0.355326 O\n0.804802 0.916297 0.855347 O\n0.359206 0.416092 0.606694 O\n0.859199 0.416099 0.106705 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0822859810916383,
"density_atomic": 0.0974707381461986,
"volume": 574.5314036301265,
"volume_molar": 6.178408899466066,
"formula_full": "Li12 Fe4 P8 O32",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -401.03129503,
"energy_per_atom": -7.161273125535715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.02329503,
"band_gap": 2.1808999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.253000Z",
"spacegroup": 15
},
{
"id": "mp-1521263",
"created_at": "2022-09-04T14:39:22.139576Z",
"structure_string": "Ba1 Ca1 Ce1 Sn1 O6\n1.0\n0.000000 -4.284501 -4.284501\n4.284501 0.000000 -4.284501\n4.284501 -4.284501 0.000000\nBa Ca Ce Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.741820 0.258180 0.258180 O\n0.258180 0.741820 0.741820 O\n0.741820 0.258180 0.741820 O\n0.258180 0.741820 0.258180 O\n0.741820 0.741820 0.258180 O\n0.258180 0.258180 0.741820 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Ce",
"Sn",
"O"
],
"chemical_system": "Ba-Ca-Ce-O-Sn",
"density": 5.61843790291321,
"density_atomic": 0.06357249535509676,
"volume": 157.30073114391718,
"volume_molar": 9.472871445995851,
"formula_full": "Ba1 Ca1 Ce1 Sn1 O6",
"formula_reduced": "BaCaCeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -73.65338026,
"energy_per_atom": -7.365338026000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.53138026,
"band_gap": 2.2724000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.008000Z",
"spacegroup": 216
},
{
"id": "mp-753011",
"created_at": "2022-09-04T14:39:39.124202Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n0.000000 4.935148 0.000000\n-0.000001 0.000001 7.548909\n4.935148 0.000000 0.000000\nLi Mn P O\n2 2 2 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.250000 0.000000 P\n0.000000 0.750000 0.500000 P\n0.321721 0.132737 0.188822 O\n0.821721 0.632737 0.688822 O\n0.311179 0.367263 0.821721 O\n0.811179 0.867263 0.321721 O\n0.678279 0.132737 0.811179 O\n0.178279 0.632737 0.311179 O\n0.688822 0.367263 0.178279 O\n0.188822 0.867263 0.678279 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.833219292977531,
"density_atomic": 0.07614536680487066,
"volume": 183.85885560018716,
"volume_molar": 7.90874220283458,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -109.15446431,
"energy_per_atom": -7.796747450714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.32246431,
"band_gap": 3.5998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.798000Z",
"spacegroup": 82
},
{
"id": "mp-1233085",
"created_at": "2022-09-04T14:40:39.450454Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.148947 0.463734 -0.998946\n-0.930075 7.933707 -2.561350\n0.296265 0.210923 9.824389\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.095793 0.741642 0.003837 Sr\n0.884871 0.251201 0.993151 Sr\n0.265220 0.834739 0.371029 Mg\n0.047752 0.404246 0.629735 Zn\n0.953228 0.401888 0.382643 Zn\n0.743580 0.859881 0.651269 Sn\n0.420482 0.212641 0.451497 Sn\n0.408716 0.464239 0.231208 P\n0.588654 0.544021 0.785687 P\n0.732886 0.968246 0.226876 P\n0.248447 0.052666 0.730174 P\n0.735441 0.500857 0.916862 O\n0.695544 0.418031 0.217420 O\n0.716049 0.713577 0.790815 O\n0.122293 0.220914 0.732354 O\n0.296438 0.567398 0.786056 O\n0.229747 0.927174 0.577216 O\n0.778376 0.135727 0.354951 O\n0.092058 0.974205 0.820317 O\n0.274903 0.310438 0.260997 O\n0.773348 0.998498 0.085333 O\n0.256423 0.484226 0.091364 O\n0.393417 0.614630 0.363338 O\n0.643105 0.411056 0.643158 O\n0.454166 0.905524 0.226139 O\n0.930352 0.836372 0.257417 O\n0.540139 0.070034 0.794158 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.8331015961148163,
"density_atomic": 0.06576708238294685,
"volume": 410.5397262841175,
"volume_molar": 9.156770441684545,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -186.83375049,
"energy_per_atom": -6.919768536666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.84175049,
"band_gap": 2.3134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.695000Z",
"spacegroup": 1
},
{
"id": "mp-1305171",
"created_at": "2022-09-04T14:40:55.457645Z",
"structure_string": "Li4 Mn4 C8 O24\n1.0\n-0.129902 -6.346893 3.930870\n6.975332 -0.940187 3.871212\n-4.667211 4.197239 4.005710\nLi Mn C O\n4 4 8 24\ndirect\n0.500692 0.999853 0.499931 Li\n0.750191 0.499883 0.749962 Li\n0.000410 0.999949 0.999836 Li\n0.250154 0.499898 0.249944 Li\n0.250008 0.499822 0.749926 Mn\n0.500188 0.999986 0.000466 Mn\n0.749661 0.500067 0.250001 Mn\n0.000275 0.999715 0.500067 Mn\n0.392506 0.743231 0.124930 C\n0.630016 0.248637 0.365083 C\n0.892548 0.743189 0.624966 C\n0.129988 0.248531 0.864915 C\n0.107223 0.256913 0.374956 C\n0.369990 0.751484 0.635213 C\n0.607333 0.256891 0.874996 C\n0.869952 0.751434 0.135070 C\n0.464179 0.262115 0.744386 O\n0.748647 0.751410 0.990362 O\n0.964046 0.262261 0.244426 O\n0.248763 0.751429 0.490421 O\n0.070521 0.387289 0.793281 O\n0.329827 0.886740 0.060224 O\n0.570395 0.387344 0.293368 O\n0.829815 0.886699 0.560143 O\n0.309551 0.616665 0.062583 O\n0.556720 0.110636 0.286950 O\n0.809505 0.616694 0.562628 O\n0.056716 0.110582 0.786728 O\n0.190258 0.383504 0.437513 O\n0.443481 0.889282 0.713623 O\n0.690288 0.383457 0.937493 O\n0.943482 0.889194 0.213382 O\n0.429322 0.612621 0.706623 O\n0.669953 0.113221 0.939525 O\n0.929260 0.612608 0.206553 O\n0.169899 0.113207 0.439412 O\n0.035851 0.737927 0.755327 O\n0.251234 0.248803 0.009681 O\n0.535832 0.737966 0.255383 O\n0.751322 0.248865 0.509724 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 3.078581196035803,
"density_atomic": 0.10192397405256626,
"volume": 392.44937583939185,
"volume_molar": 5.908463456197402,
"formula_full": "Li4 Mn4 C8 O24",
"formula_reduced": "LiMn(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -316.12493904,
"energy_per_atom": -7.903123476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.96493904,
"band_gap": 0.9272,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.851000Z",
"spacegroup": 2
},
{
"id": "mp-1042158",
"created_at": "2022-09-04T14:40:09.026103Z",
"structure_string": "Ca4 W8 O16\n1.0\n5.686212 0.000000 0.000000\n0.000000 6.568653 0.000000\n0.000000 0.000000 11.165776\nCa W O\n4 8 16\ndirect\n0.353503 0.000000 0.500000 Ca\n0.646497 0.500000 0.000000 Ca\n0.033617 0.000000 0.000000 Ca\n0.966383 0.500000 0.500000 Ca\n0.012214 0.500000 0.233698 W\n0.012214 0.500000 0.766302 W\n0.987786 0.000000 0.266302 W\n0.987786 0.000000 0.733698 W\n0.500000 0.250000 0.250000 W\n0.500000 0.750000 0.750000 W\n0.500000 0.750000 0.250000 W\n0.500000 0.250000 0.750000 W\n0.356094 0.500000 0.146537 O\n0.356094 0.500000 0.853463 O\n0.643906 0.000000 0.353463 O\n0.643906 0.000000 0.646537 O\n0.691983 0.500000 0.338803 O\n0.691983 0.500000 0.661197 O\n0.308017 0.000000 0.161197 O\n0.308017 0.000000 0.838803 O\n0.164707 0.256778 0.353468 O\n0.164707 0.743222 0.646532 O\n0.835293 0.756778 0.146532 O\n0.835293 0.243222 0.853468 O\n0.835293 0.243222 0.146532 O\n0.835293 0.756778 0.853468 O\n0.164707 0.743222 0.353468 O\n0.164707 0.256778 0.646532 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 7.513423592233409,
"density_atomic": 0.06713820913689113,
"volume": 417.0501471510736,
"volume_molar": 8.969766750437422,
"formula_full": "Ca4 W8 O16",
"formula_reduced": "Ca(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -247.60722225,
"energy_per_atom": -8.843115080357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.11122225,
"band_gap": 1.5499999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.033000Z",
"spacegroup": 59
},
{
"id": "mp-1019889",
"created_at": "2022-09-04T14:39:22.165166Z",
"structure_string": "K4 Si8 B4 O24\n1.0\n4.776840 0.000000 0.000000\n0.000000 10.096773 0.000000\n0.000000 0.000000 10.564765\nK Si B O\n4 8 4 24\ndirect\n0.797510 0.965643 0.811085 K\n0.702490 0.034357 0.311085 K\n0.297510 0.534357 0.188915 K\n0.202490 0.465643 0.688915 K\n0.785701 0.609013 0.935063 Si\n0.714299 0.390987 0.435063 Si\n0.285701 0.890987 0.064937 Si\n0.214299 0.109013 0.564937 Si\n0.266099 0.801984 0.575547 Si\n0.233901 0.198016 0.075547 Si\n0.766099 0.698016 0.424453 Si\n0.733901 0.301984 0.924453 Si\n0.289087 0.731333 0.843108 B\n0.210913 0.268667 0.343108 B\n0.789087 0.768667 0.156892 B\n0.710913 0.231333 0.656892 B\n0.989296 0.693864 0.841853 O\n0.510704 0.306136 0.341853 O\n0.489296 0.806136 0.158147 O\n0.010704 0.193864 0.658147 O\n0.330417 0.856306 0.914923 O\n0.169583 0.143694 0.414923 O\n0.830417 0.643694 0.085077 O\n0.669583 0.356306 0.585077 O\n0.457372 0.621489 0.894754 O\n0.042628 0.378511 0.394754 O\n0.957372 0.878511 0.105246 O\n0.542628 0.121489 0.605246 O\n0.382495 0.755519 0.711264 O\n0.117505 0.244481 0.211264 O\n0.882495 0.744481 0.288736 O\n0.617505 0.255519 0.788736 O\n0.024779 0.697607 0.526849 O\n0.475221 0.302393 0.026849 O\n0.524779 0.802393 0.473151 O\n0.975221 0.197607 0.973151 O\n0.129200 0.950445 0.579279 O\n0.370800 0.049555 0.079279 O\n0.629200 0.549555 0.420721 O\n0.870800 0.450445 0.920721 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Si",
"B",
"O"
],
"chemical_system": "B-K-O-Si",
"density": 2.6341603081113827,
"density_atomic": 0.07850130255162387,
"volume": 509.5456852285385,
"volume_molar": 7.671389600242279,
"formula_full": "K4 Si8 B4 O24",
"formula_reduced": "KSi2BO6",
"formula_anonymous": "ABC2D6",
"energy": -315.47195845,
"energy_per_atom": -7.886798961249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.98395845,
"band_gap": 5.3977,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.544000Z",
"spacegroup": 19
},
{
"id": "mp-1522379",
"created_at": "2022-09-04T14:39:35.457708Z",
"structure_string": "Na1 Ca1 Sn1 Sb1 O6\n1.0\n-0.000000 -4.013593 -4.013593\n4.013593 0.000000 -4.013593\n4.013593 -4.013593 0.000000\nNa Ca Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sn\n-0.000000 -0.000000 -0.000000 Sb\n0.754125 0.245875 0.245875 O\n0.245875 0.754125 0.754125 O\n0.754125 0.245875 0.754125 O\n0.245875 0.754125 0.245875 O\n0.754125 0.754125 0.245875 O\n0.245875 0.245875 0.754125 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Sn",
"Sb",
"O"
],
"chemical_system": "Ca-Na-O-Sb-Sn",
"density": 5.130657657559794,
"density_atomic": 0.07733391782623976,
"volume": 129.3093674947237,
"volume_molar": 7.7871921263979464,
"formula_full": "Na1 Ca1 Sn1 Sb1 O6",
"formula_reduced": "NaCaSnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -63.22971946,
"energy_per_atom": -6.322971946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.10771946,
"band_gap": 0.2520999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.739000Z",
"spacegroup": 216
},
{
"id": "mp-1520451",
"created_at": "2022-09-04T14:39:27.470537Z",
"structure_string": "K2 Ce2 Nb2 Sn2 O12\n1.0\n6.026112 0.000000 0.000000\n0.000000 6.026112 0.000000\n0.000000 0.000000 8.491385\nK Ce Nb Sn O\n2 2 2 2 12\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.500000 0.500000 0.750000 Sn\n0.500000 0.500000 0.250000 Sn\n0.000000 0.500000 0.737194 O\n0.500000 0.000000 0.762806 O\n0.245264 0.728991 0.500000 O\n0.754736 0.271009 0.500000 O\n0.271009 0.754736 0.000000 O\n0.728991 0.245264 0.000000 O\n0.245264 0.271009 0.500000 O\n0.271009 0.245264 0.000000 O\n0.754736 0.728991 0.500000 O\n0.728991 0.754736 0.000000 O\n0.000000 0.500000 0.262806 O\n0.500000 0.000000 0.237194 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Ce",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ce-K-Nb-O-Sn",
"density": 5.243253925990714,
"density_atomic": 0.06486001804511483,
"volume": 308.3563742780422,
"volume_molar": 9.284827450728068,
"formula_full": "K2 Ce2 Nb2 Sn2 O12",
"formula_reduced": "KCeNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -156.64483483,
"energy_per_atom": -7.832241741500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.40083483,
"band_gap": 1.6239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.358000Z",
"spacegroup": 131
},
{
"id": "mp-1018132",
"created_at": "2022-09-04T14:39:12.430975Z",
"structure_string": "Al1 Bi1\n1.0\n0.000000 3.224508 3.224508\n3.224508 0.000000 3.224508\n3.224508 3.224508 0.000000\nAl Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"Bi"
],
"chemical_system": "Al-Bi",
"density": 5.843468147794531,
"density_atomic": 0.029827003400247645,
"volume": 67.05333328870022,
"volume_molar": 20.19023057458732,
"formula_full": "Al1 Bi1",
"formula_reduced": "AlBi",
"formula_anonymous": "AB",
"energy": -7.45372358,
"energy_per_atom": -3.72686179,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.45372358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.009000Z",
"spacegroup": 216
},
{
"id": "mp-768789",
"created_at": "2022-09-04T14:39:29.040493Z",
"structure_string": "Li4 Bi4 B8 O20\n1.0\n11.029881 0.000000 0.000000\n0.000000 6.750562 0.000000\n0.000000 2.174871 6.633371\nLi Bi B O\n4 4 8 20\ndirect\n0.493713 0.632207 0.808417 Li\n0.006287 0.132207 0.808417 Li\n0.993713 0.867793 0.191583 Li\n0.506287 0.367793 0.191583 Li\n0.830680 0.769923 0.754771 Bi\n0.669320 0.269923 0.754771 Bi\n0.330680 0.730077 0.245229 Bi\n0.169320 0.230077 0.245229 Bi\n0.106726 0.687984 0.903193 B\n0.393274 0.187984 0.903193 B\n0.076681 0.758809 0.527166 B\n0.576681 0.741191 0.472834 B\n0.423319 0.258809 0.527166 B\n0.923319 0.241191 0.472834 B\n0.606726 0.812016 0.096807 B\n0.893274 0.312016 0.096807 B\n0.680909 0.922386 0.940676 O\n0.011286 0.809197 0.932231 O\n0.819091 0.422386 0.940676 O\n0.488714 0.309197 0.932231 O\n0.133427 0.674730 0.712793 O\n0.648641 0.655478 0.641673 O\n0.366573 0.174730 0.712793 O\n0.953773 0.761334 0.495954 O\n0.851359 0.155478 0.641673 O\n0.453773 0.738666 0.504046 O\n0.546227 0.261334 0.495954 O\n0.148641 0.844522 0.358327 O\n0.046227 0.238666 0.504046 O\n0.633427 0.825270 0.287207 O\n0.351359 0.344522 0.358327 O\n0.866573 0.325270 0.287207 O\n0.511286 0.690803 0.067769 O\n0.180909 0.577614 0.059324 O\n0.988714 0.190803 0.067769 O\n0.319091 0.077614 0.059324 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 4.270345671405967,
"density_atomic": 0.07288823866933311,
"volume": 493.9068450167748,
"volume_molar": 8.26215706394034,
"formula_full": "Li4 Bi4 B8 O20",
"formula_reduced": "LiBiB2O5",
"formula_anonymous": "ABC2D5",
"energy": -263.6158154,
"energy_per_atom": -7.322661538888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.8758154,
"band_gap": 2.7373000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.476000Z",
"spacegroup": 14
},
{
"id": "mp-1094059",
"created_at": "2022-09-04T14:41:51.308273Z",
"structure_string": "Sn4 H24 C4 I12 N4\n1.0\n8.505306 0.000000 0.000000\n0.000000 9.149331 0.000000\n0.000000 0.000000 13.155680\nSn H C I N\n4 24 4 12 4\ndirect\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.495487 0.142362 0.314161 H\n0.504513 0.857638 0.685839 H\n0.004513 0.642362 0.685839 H\n0.995487 0.357638 0.314161 H\n0.504513 0.857638 0.814161 H\n0.495487 0.142362 0.185839 H\n0.995487 0.357638 0.185839 H\n0.004513 0.642362 0.814161 H\n0.337425 0.076482 0.250000 H\n0.662575 0.923518 0.750000 H\n0.162575 0.576482 0.750000 H\n0.837425 0.423518 0.250000 H\n0.493449 0.880689 0.318692 H\n0.506551 0.119311 0.681308 H\n0.006551 0.380689 0.681308 H\n0.993449 0.619311 0.318692 H\n0.506551 0.119311 0.818692 H\n0.493449 0.880689 0.181308 H\n0.993449 0.619311 0.181308 H\n0.006551 0.380689 0.818692 H\n0.659979 0.951382 0.250000 H\n0.340021 0.048618 0.750000 H\n0.840021 0.451382 0.750000 H\n0.159979 0.548618 0.250000 H\n0.532061 0.937504 0.250000 C\n0.467939 0.062496 0.750000 C\n0.967939 0.437504 0.750000 C\n0.032061 0.562496 0.250000 C\n0.541664 0.511257 0.250000 I\n0.458336 0.488743 0.750000 I\n0.958336 0.011257 0.750000 I\n0.041664 0.988743 0.250000 I\n0.814038 0.694666 0.978054 I\n0.185962 0.305334 0.021946 I\n0.685962 0.194666 0.021946 I\n0.314038 0.805334 0.978054 I\n0.185962 0.305334 0.478054 I\n0.814038 0.694666 0.521946 I\n0.314038 0.805334 0.521946 I\n0.685962 0.194666 0.478054 I\n0.459851 0.085531 0.250000 N\n0.540149 0.914469 0.750000 N\n0.040149 0.585531 0.750000 N\n0.959851 0.414469 0.250000 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Sn",
"density": 3.448342034623042,
"density_atomic": 0.046886590581528935,
"volume": 1023.7468624752105,
"volume_molar": 12.844057725904332,
"formula_full": "Sn4 H24 C4 I12 N4",
"formula_reduced": "SnH6CI3N",
"formula_anonymous": "ABCD3E6",
"energy": -209.76073749,
"energy_per_atom": -4.370015364375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.76873749,
"band_gap": 0.9563,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.421000Z",
"spacegroup": 62
}
]
}