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=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=109",
"results": [
{
"id": "mp-1176737",
"created_at": "2022-09-04T14:40:53.213937Z",
"structure_string": "Li4 Fe8 O4 F20\n1.0\n3.342902 -3.343142 0.000000\n3.342902 3.343142 0.000000\n0.000000 0.000000 18.443497\nLi Fe O F\n4 8 4 20\ndirect\n0.009636 0.985352 0.750000 Li\n0.985352 0.009636 0.250000 Li\n0.487974 0.487974 0.500000 Li\n0.487974 0.487974 0.000000 Li\n0.015408 0.008303 0.420365 Fe\n0.008303 0.015408 0.579635 Fe\n0.008303 0.015408 0.920365 Fe\n0.015408 0.008303 0.079635 Fe\n0.514937 0.491299 0.170356 Fe\n0.491299 0.514937 0.670356 Fe\n0.514937 0.491299 0.329644 Fe\n0.491299 0.514937 0.829644 Fe\n0.186305 0.186305 0.500000 O\n0.186305 0.186305 0.000000 O\n0.688538 0.315994 0.250000 O\n0.315994 0.688538 0.750000 O\n0.197708 0.202790 0.336112 F\n0.202790 0.197708 0.663888 F\n0.202790 0.197708 0.836112 F\n0.197708 0.202790 0.163888 F\n0.694916 0.299995 0.589065 F\n0.697598 0.297039 0.086105 F\n0.694916 0.299995 0.910935 F\n0.697598 0.297039 0.413895 F\n0.702466 0.300903 0.750000 F\n0.300903 0.702466 0.250000 F\n0.297039 0.697598 0.586105 F\n0.299995 0.694916 0.410935 F\n0.297039 0.697598 0.913895 F\n0.299995 0.694916 0.089065 F\n0.805164 0.799858 0.660963 F\n0.799858 0.805164 0.339037 F\n0.805164 0.799858 0.839037 F\n0.799858 0.805164 0.160963 F\n0.799259 0.799259 0.500000 F\n0.799259 0.799259 0.000000 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.6997436810689646,
"density_atomic": 0.0873274476300072,
"volume": 412.24152287750803,
"volume_molar": 6.896045771903093,
"formula_full": "Li4 Fe8 O4 F20",
"formula_reduced": "LiFe2OF5",
"formula_anonymous": "ABC2D5",
"energy": -225.17382917000003,
"energy_per_atom": -6.254828588055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.13782917000003,
"band_gap": 2.3924000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.749000Z",
"spacegroup": 40
},
{
"id": "mp-768301",
"created_at": "2022-09-04T14:40:53.786779Z",
"structure_string": "Ho4 B8 O18\n1.0\n6.185626 0.000000 0.000000\n-1.386084 6.294886 0.000000\n-0.929713 -1.865767 7.190824\nHo B O\n4 8 18\ndirect\n0.112759 0.322864 0.640458 Ho\n0.450568 0.909022 0.712692 Ho\n0.549432 0.090978 0.287308 Ho\n0.887241 0.677136 0.359542 Ho\n0.005628 0.854363 0.810386 B\n0.268912 0.666241 0.018615 B\n0.373641 0.643293 0.349059 B\n0.338464 0.317923 0.072833 B\n0.661536 0.682077 0.927167 B\n0.626359 0.356707 0.650941 B\n0.731088 0.333759 0.981385 B\n0.994372 0.145637 0.189614 B\n0.069489 0.955687 0.674888 O\n0.139722 0.717596 0.856423 O\n0.226133 0.428221 0.957560 O\n0.219171 0.594898 0.478042 O\n0.236137 0.736871 0.211430 O\n0.187626 0.131733 0.120761 O\n0.420157 0.182137 0.554698 O\n0.495202 0.209033 0.979446 O\n0.539546 0.537676 0.747690 O\n0.460454 0.462324 0.252310 O\n0.504798 0.790967 0.020554 O\n0.579843 0.817863 0.445302 O\n0.812374 0.868267 0.879239 O\n0.763863 0.263129 0.788570 O\n0.780829 0.405102 0.521958 O\n0.773867 0.571779 0.042440 O\n0.860278 0.282404 0.143577 O\n0.930511 0.044313 0.325112 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 6.133421427087324,
"density_atomic": 0.10714479251724779,
"volume": 279.99494231295193,
"volume_molar": 5.620563182322255,
"formula_full": "Ho4 B8 O18",
"formula_reduced": "Ho2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -259.49170072,
"energy_per_atom": -8.649723357333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.12570072000003,
"band_gap": 5.659700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.807000Z",
"spacegroup": 2
},
{
"id": "mp-1518821",
"created_at": "2022-09-04T14:41:07.266938Z",
"structure_string": "Ba1 Ca1 Nb1 In1 O6\n1.0\n-0.000000 -4.158804 -4.158804\n4.158804 0.000000 -4.158804\n4.158804 -4.158804 0.000000\nBa Ca Nb In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Nb\n-0.000000 -0.000000 0.000000 In\n0.741078 0.258922 0.258922 O\n0.258922 0.741078 0.741078 O\n0.741078 0.258922 0.741078 O\n0.258922 0.741078 0.258922 O\n0.741078 0.741078 0.258922 O\n0.258922 0.258922 0.741078 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nb",
"In",
"O"
],
"chemical_system": "Ba-Ca-In-Nb-O",
"density": 5.553571542727039,
"density_atomic": 0.0695127780568945,
"volume": 143.85844271416178,
"volume_molar": 8.663357915390787,
"formula_full": "Ba1 Ca1 Nb1 In1 O6",
"formula_reduced": "BaCaNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -75.23768821,
"energy_per_atom": -7.523768821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.11568821,
"band_gap": 3.4029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.348000Z",
"spacegroup": 216
},
{
"id": "mp-1233986",
"created_at": "2022-09-04T14:40:53.985975Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n6.256677 -0.645594 -1.725889\n-2.452483 7.310532 0.314114\n0.248429 0.331713 5.399587\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.500000 0.000000 Ca\n0.182594 0.653202 0.170541 Al\n0.817406 0.346798 0.829459 Al\n0.154490 0.601899 0.706406 H\n0.845510 0.398101 0.293594 H\n0.255171 0.938338 0.930519 H\n0.744829 0.061662 0.069481 H\n0.804130 0.894734 0.657767 Pb\n0.195871 0.105266 0.342233 Pb\n0.134144 0.515515 0.854646 O\n0.865856 0.484485 0.145354 O\n0.121000 0.855951 0.998752 O\n0.879000 0.144049 0.001248 O\n0.218314 0.756177 0.471984 F\n0.781686 0.243823 0.528017 F\n0.276201 0.468896 0.329540 F\n0.723799 0.531104 0.670460 F\n0.493943 0.778370 0.151511 F\n0.506057 0.221630 0.848489 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ca",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.732630264775348,
"density_atomic": 0.07842743610134154,
"volume": 242.26215906699767,
"volume_molar": 7.678614856436686,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -109.55979961,
"energy_per_atom": -5.766305242631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.03979961,
"band_gap": 1.1089000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.627000Z",
"spacegroup": 2
},
{
"id": "mp-727407",
"created_at": "2022-09-04T14:39:18.581286Z",
"structure_string": "Co4 P12 H64 N16 O44\n1.0\n14.280056 0.000000 0.000000\n0.000000 7.392247 0.000000\n0.000000 6.543890 12.526394\nCo P H N O\n4 12 64 16 44\ndirect\n0.103773 0.533027 0.712166 Co\n0.396227 0.533027 0.212166 Co\n0.896227 0.466973 0.287834 Co\n0.603773 0.466973 0.787834 Co\n0.175364 0.650044 0.460147 P\n0.324636 0.650044 0.960147 P\n0.824636 0.349956 0.539853 P\n0.675364 0.349956 0.039853 P\n0.341360 0.815611 0.525808 P\n0.158640 0.815611 0.025808 P\n0.658640 0.184389 0.474192 P\n0.841360 0.184389 0.974192 P\n0.209157 0.979062 0.628108 P\n0.290843 0.979062 0.128108 P\n0.790843 0.020938 0.371892 P\n0.709157 0.020938 0.871892 P\n0.137540 0.485511 0.903915 H\n0.362460 0.485511 0.403915 H\n0.862460 0.514489 0.096085 H\n0.637540 0.514489 0.596085 H\n0.023006 0.510243 0.885490 H\n0.476994 0.510243 0.385490 H\n0.976994 0.489757 0.114510 H\n0.523006 0.489757 0.614510 H\n0.073554 0.287350 0.916618 H\n0.426446 0.287350 0.416618 H\n0.926446 0.712650 0.083382 H\n0.573554 0.712650 0.583382 H\n0.228285 0.288346 0.831860 H\n0.271715 0.288346 0.331860 H\n0.771715 0.711654 0.168140 H\n0.728285 0.711654 0.668140 H\n0.233814 0.285107 0.715825 H\n0.266186 0.285107 0.215825 H\n0.766186 0.714893 0.284175 H\n0.733814 0.714893 0.784175 H\n0.275946 0.485776 0.727069 H\n0.224054 0.485776 0.227069 H\n0.724054 0.514224 0.272931 H\n0.775946 0.514224 0.772931 H\n0.024763 0.275408 0.660612 H\n0.475237 0.275408 0.160612 H\n0.975237 0.724592 0.339388 H\n0.524763 0.724592 0.839388 H\n0.061436 0.148895 0.786648 H\n0.438564 0.148895 0.286648 H\n0.938564 0.851105 0.213352 H\n0.561436 0.851105 0.713352 H\n0.964537 0.283710 0.760712 H\n0.535463 0.283710 0.260712 H\n0.035463 0.716290 0.239288 H\n0.464537 0.716290 0.739288 H\n0.933119 0.619876 0.661480 H\n0.566881 0.619876 0.161480 H\n0.066881 0.380124 0.338520 H\n0.433119 0.380124 0.838520 H\n0.970715 0.740731 0.730566 H\n0.529285 0.740731 0.230566 H\n0.029285 0.259269 0.269434 H\n0.470715 0.259269 0.769434 H\n0.000271 0.824377 0.602370 H\n0.499729 0.824377 0.102370 H\n0.999729 0.175623 0.397630 H\n0.500271 0.175623 0.897630 H\n0.000882 0.168068 0.108927 H\n0.499118 0.168068 0.608927 H\n0.999118 0.831932 0.891073 H\n0.500882 0.831932 0.391073 H\n0.107298 0.175685 0.140939 H\n0.392702 0.175685 0.640939 H\n0.892702 0.824315 0.859061 H\n0.607298 0.824315 0.359061 H\n0.182897 0.922898 0.295008 H\n0.317103 0.922898 0.795008 H\n0.817103 0.077102 0.704992 H\n0.682897 0.077102 0.204992 H\n0.142429 0.269587 0.514951 H\n0.357571 0.269587 0.014951 H\n0.857571 0.730413 0.485049 H\n0.642429 0.730413 0.985049 H\n0.081678 0.442154 0.873857 N\n0.418322 0.442154 0.373857 N\n0.918322 0.557846 0.126143 N\n0.581678 0.557846 0.626143 N\n0.222741 0.378488 0.751106 N\n0.277259 0.378488 0.251106 N\n0.777259 0.621512 0.248894 N\n0.722741 0.621512 0.748894 N\n0.030218 0.280906 0.731238 N\n0.469782 0.280906 0.231238 N\n0.969782 0.719094 0.268762 N\n0.530218 0.719094 0.768762 N\n0.988133 0.696677 0.673065 N\n0.511867 0.696677 0.173065 N\n0.011867 0.303323 0.326935 N\n0.488133 0.303323 0.826935 N\n0.114885 0.622859 0.553971 O\n0.385115 0.622859 0.053971 O\n0.885115 0.377141 0.446029 O\n0.614885 0.377141 0.946029 O\n0.147151 0.862820 0.365173 O\n0.352849 0.862820 0.865173 O\n0.852849 0.137180 0.634827 O\n0.647151 0.137180 0.134827 O\n0.171377 0.478040 0.430147 O\n0.328623 0.478040 0.930147 O\n0.828623 0.521960 0.569853 O\n0.671377 0.521960 0.069853 O\n0.284290 0.669580 0.486810 O\n0.215710 0.669580 0.986810 O\n0.715710 0.330420 0.513190 O\n0.784290 0.330420 0.013190 O\n0.407003 0.944309 0.436670 O\n0.092997 0.944309 0.936670 O\n0.592997 0.055691 0.563330 O\n0.907003 0.055691 0.063330 O\n0.375537 0.684041 0.636904 O\n0.124463 0.684041 0.136904 O\n0.624463 0.315959 0.363096 O\n0.875537 0.315959 0.863096 O\n0.260285 0.971332 0.527036 O\n0.239715 0.971332 0.027036 O\n0.739715 0.028668 0.472964 O\n0.760285 0.028668 0.972964 O\n0.123296 0.122291 0.571179 O\n0.376704 0.122291 0.071179 O\n0.876704 0.877709 0.428821 O\n0.623296 0.877709 0.928821 O\n0.275240 0.073270 0.677484 O\n0.224760 0.073270 0.177484 O\n0.724760 0.926730 0.322516 O\n0.775240 0.926730 0.822516 O\n0.173938 0.770120 0.707003 O\n0.326062 0.770120 0.207003 O\n0.826062 0.229880 0.292997 O\n0.673938 0.229880 0.792997 O\n0.044778 0.236227 0.136338 O\n0.455222 0.236227 0.636338 O\n0.955222 0.763773 0.863662 O\n0.544778 0.763773 0.363662 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-P",
"density": 2.009270928933349,
"density_atomic": 0.10587552764849088,
"volume": 1322.3074596124152,
"volume_molar": 5.687944035559985,
"formula_full": "Co4 P12 H64 N16 O44",
"formula_reduced": "CoP3H16N4O11",
"formula_anonymous": "AB3C4D11E16",
"energy": -852.5417096699999,
"energy_per_atom": -6.0895836405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -809.98570967,
"band_gap": 2.2074,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.105000Z",
"spacegroup": 14
},
{
"id": "mp-549869",
"created_at": "2022-09-04T14:39:45.065614Z",
"structure_string": "K4 C1 O4\n1.0\n-2.765071 2.765071 4.999889\n2.765071 -2.765071 4.999889\n2.765071 2.765071 -4.999889\nK C O\n4 1 4\ndirect\n0.653718 0.059162 0.000000 K\n0.940838 0.940838 0.594556 K\n0.059162 0.653718 0.000000 K\n0.346282 0.346282 0.405444 K\n0.500000 0.500000 0.000000 C\n0.734619 0.436674 0.000000 O\n0.436674 0.734619 0.000000 O\n0.265381 0.265381 0.702054 O\n0.563326 0.563326 0.297946 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"C",
"O"
],
"chemical_system": "C-K-O",
"density": 2.5238009258349403,
"density_atomic": 0.05885855292570746,
"volume": 152.90895804659002,
"volume_molar": 10.231547431349997,
"formula_full": "K4 C1 O4",
"formula_reduced": "K4CO4",
"formula_anonymous": "AB4C4",
"energy": -48.15766317,
"energy_per_atom": -5.350851463333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.40966317,
"band_gap": 2.5012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.452000Z",
"spacegroup": 121
},
{
"id": "mp-24030",
"created_at": "2022-09-04T14:41:50.269178Z",
"structure_string": "Zr1 P2 H2 O6\n1.0\n2.758867 -4.778498 0.000000\n2.758867 4.778498 0.000000\n0.000000 0.000000 5.844261\nZr P H O\n1 2 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.717842 P\n0.333333 0.666667 0.282158 P\n0.666667 0.333333 0.477604 H\n0.333333 0.666667 0.522396 H\n0.359302 0.179651 0.793811 O\n0.179651 0.820349 0.206189 O\n0.179651 0.359302 0.206189 O\n0.640698 0.820349 0.206189 O\n0.820349 0.179651 0.793811 O\n0.820349 0.640698 0.793811 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Zr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zr",
"density": 2.7068173970895266,
"density_atomic": 0.07138564921476975,
"volume": 154.0925959348716,
"volume_molar": 8.436066389032733,
"formula_full": "Zr1 P2 H2 O6",
"formula_reduced": "ZrP2(HO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -83.71423276,
"energy_per_atom": -7.610384796363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.23423276,
"band_gap": 4.1162,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.566000Z",
"spacegroup": 164
},
{
"id": "mp-558062",
"created_at": "2022-09-04T14:41:50.315665Z",
"structure_string": "K24 Ti8 S24 O4\n1.0\n10.475636 0.000000 0.000000\n0.000000 13.123793 0.000000\n0.000000 3.683691 12.952626\nK Ti S O\n24 8 24 4\ndirect\n0.341726 0.396218 0.995256 K\n0.167765 0.396992 0.530692 K\n0.044810 0.169878 0.406048 K\n0.544810 0.330122 0.593952 K\n0.264823 0.064810 0.203393 K\n0.716465 0.416368 0.285888 K\n0.235177 0.564810 0.203393 K\n0.455190 0.669878 0.406048 K\n0.523851 0.839553 0.086851 K\n0.735177 0.935190 0.796607 K\n0.955190 0.830122 0.593952 K\n0.832235 0.603008 0.469308 K\n0.158274 0.896218 0.995256 K\n0.332235 0.896992 0.530692 K\n0.216465 0.083632 0.714112 K\n0.283535 0.583632 0.714112 K\n0.764823 0.435190 0.796607 K\n0.023851 0.660447 0.913149 K\n0.658274 0.603782 0.004744 K\n0.841726 0.103782 0.004744 K\n0.476149 0.160447 0.913149 K\n0.783535 0.916368 0.285888 K\n0.667765 0.103008 0.469308 K\n0.976149 0.339553 0.086851 K\n0.609444 0.716595 0.662006 Ti\n0.869824 0.706979 0.178415 Ti\n0.109444 0.783405 0.337994 Ti\n0.630176 0.206979 0.178415 Ti\n0.130176 0.293021 0.821585 Ti\n0.369824 0.793021 0.821585 Ti\n0.890556 0.216595 0.662006 Ti\n0.390556 0.283405 0.337994 Ti\n0.350065 0.157483 0.488752 S\n0.058248 0.441535 0.857976 S\n0.146663 0.154922 0.966950 S\n0.174202 0.832122 0.752680 S\n0.674202 0.667878 0.247320 S\n0.649935 0.842517 0.511248 S\n0.573281 0.561844 0.625094 S\n0.926719 0.061844 0.625094 S\n0.646663 0.345078 0.033050 S\n0.353337 0.654922 0.966950 S\n0.226269 0.305290 0.224741 S\n0.773731 0.694710 0.775259 S\n0.441752 0.941535 0.857976 S\n0.853337 0.845078 0.033050 S\n0.426719 0.438156 0.374906 S\n0.850065 0.342517 0.511248 S\n0.941752 0.558465 0.142024 S\n0.726269 0.194710 0.775259 S\n0.073281 0.938156 0.374906 S\n0.149935 0.657483 0.488752 S\n0.325798 0.332122 0.752680 S\n0.825798 0.167878 0.247320 S\n0.558248 0.058465 0.142024 S\n0.273731 0.805290 0.224741 S\n0.962002 0.744137 0.280968 O\n0.037998 0.255863 0.719032 O\n0.537998 0.244137 0.280968 O\n0.462002 0.755863 0.719032 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Ti",
"S",
"O"
],
"chemical_system": "K-O-S-Ti",
"density": 2.0094125440224655,
"density_atomic": 0.03369408394632288,
"volume": 1780.7280380610541,
"volume_molar": 17.872991500803845,
"formula_full": "K24 Ti8 S24 O4",
"formula_reduced": "K6Ti2S6O",
"formula_anonymous": "AB2C6D6",
"energy": -315.36017801,
"energy_per_atom": -5.256002966833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.54017801,
"band_gap": 2.4834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.131000Z",
"spacegroup": 14
},
{
"id": "mp-23810",
"created_at": "2022-09-04T14:40:53.794751Z",
"structure_string": "Ba16 As16 H16 O64\n1.0\n8.714696 0.000000 0.000000\n0.000000 10.095865 0.000000\n0.000000 0.000000 19.799158\nBa As H O\n16 16 16 64\ndirect\n0.367153 0.682646 0.381852 Ba\n0.867153 0.817354 0.618148 Ba\n0.632847 0.182646 0.118148 Ba\n0.132847 0.317354 0.881852 Ba\n0.632847 0.317354 0.618148 Ba\n0.132847 0.182646 0.381852 Ba\n0.367153 0.817354 0.881852 Ba\n0.867153 0.682646 0.118148 Ba\n0.623907 0.322065 0.374416 Ba\n0.123907 0.177935 0.625584 Ba\n0.376093 0.822065 0.125584 Ba\n0.876093 0.677935 0.874416 Ba\n0.376093 0.677935 0.625584 Ba\n0.876093 0.822065 0.374416 Ba\n0.623907 0.177935 0.874416 Ba\n0.123907 0.322065 0.125584 Ba\n0.020446 0.478728 0.293308 As\n0.520446 0.021272 0.706692 As\n0.979554 0.978728 0.206692 As\n0.479554 0.521272 0.793308 As\n0.979554 0.521272 0.706692 As\n0.479554 0.978728 0.293308 As\n0.020446 0.021272 0.793308 As\n0.520446 0.478728 0.206692 As\n0.745108 0.076051 0.495619 As\n0.245108 0.423949 0.504381 As\n0.254892 0.576051 0.004381 As\n0.754892 0.923949 0.995619 As\n0.254892 0.923949 0.504381 As\n0.754892 0.576051 0.495619 As\n0.745108 0.423949 0.995619 As\n0.245108 0.076051 0.004381 As\n0.286566 0.424500 0.280019 H\n0.786566 0.075500 0.719981 H\n0.713434 0.924500 0.219981 H\n0.213434 0.575500 0.780019 H\n0.713434 0.575500 0.719981 H\n0.213434 0.924500 0.280019 H\n0.286566 0.075500 0.780019 H\n0.786566 0.424500 0.219981 H\n0.583054 0.884189 0.499813 H\n0.083054 0.615811 0.500187 H\n0.416946 0.384189 0.000187 H\n0.916946 0.115811 0.999813 H\n0.416946 0.115811 0.500187 H\n0.916946 0.384189 0.499813 H\n0.583054 0.615811 0.999813 H\n0.083054 0.884189 0.000187 H\n0.918091 0.378772 0.345500 O\n0.418091 0.121228 0.654500 O\n0.081909 0.878772 0.154500 O\n0.581909 0.621228 0.845500 O\n0.081909 0.621228 0.654500 O\n0.581909 0.878772 0.345500 O\n0.918091 0.121228 0.845500 O\n0.418091 0.378772 0.154500 O\n0.937623 0.494085 0.214363 O\n0.437623 0.005915 0.785637 O\n0.062377 0.994085 0.285637 O\n0.562377 0.505915 0.714363 O\n0.062377 0.505915 0.785637 O\n0.562377 0.994085 0.214363 O\n0.937623 0.005915 0.714363 O\n0.437623 0.494085 0.285637 O\n0.182157 0.374541 0.275061 O\n0.682157 0.125459 0.724939 O\n0.817843 0.874541 0.224939 O\n0.317843 0.625459 0.775061 O\n0.817843 0.625459 0.724939 O\n0.317843 0.874541 0.275061 O\n0.182157 0.125459 0.775061 O\n0.682157 0.374541 0.224939 O\n0.075956 0.626402 0.326249 O\n0.575956 0.873598 0.673751 O\n0.924044 0.126402 0.173751 O\n0.424044 0.373598 0.826249 O\n0.924044 0.373598 0.673751 O\n0.424044 0.126402 0.326249 O\n0.075956 0.873598 0.826249 O\n0.575956 0.626402 0.173751 O\n0.700401 0.903006 0.498710 O\n0.200401 0.596994 0.501290 O\n0.299599 0.403006 0.001290 O\n0.799599 0.096994 0.998710 O\n0.299599 0.096994 0.501290 O\n0.799599 0.403006 0.498710 O\n0.700401 0.596994 0.998710 O\n0.200401 0.903006 0.001290 O\n0.842901 0.102171 0.569108 O\n0.342901 0.397829 0.430892 O\n0.157099 0.602171 0.930892 O\n0.657099 0.897829 0.069108 O\n0.157099 0.897829 0.430892 O\n0.657099 0.602171 0.569108 O\n0.842901 0.397829 0.069108 O\n0.342901 0.102171 0.930892 O\n0.843786 0.095262 0.421805 O\n0.343786 0.404738 0.578195 O\n0.156214 0.595262 0.078195 O\n0.656214 0.904738 0.921805 O\n0.156214 0.904738 0.578195 O\n0.656214 0.595262 0.421805 O\n0.843786 0.404738 0.921805 O\n0.343786 0.095262 0.078195 O\n0.580042 0.168638 0.494438 O\n0.080042 0.331362 0.505562 O\n0.419958 0.668638 0.005562 O\n0.919958 0.831362 0.994438 O\n0.419958 0.831362 0.505562 O\n0.919958 0.668638 0.494438 O\n0.580042 0.331362 0.994438 O\n0.080042 0.168638 0.005562 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Ba",
"As",
"H",
"O"
],
"chemical_system": "As-Ba-H-O",
"density": 4.228678055144261,
"density_atomic": 0.06429475188331374,
"volume": 1741.9773265983642,
"volume_molar": 9.366457733485573,
"formula_full": "Ba16 As16 H16 O64",
"formula_reduced": "BaAsHO4",
"formula_anonymous": "ABCD4",
"energy": -729.0544169899999,
"energy_per_atom": -6.5094144374107135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -685.08641699,
"band_gap": 3.774,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.335000Z",
"spacegroup": 61
},
{
"id": "mp-767552",
"created_at": "2022-09-04T14:41:13.535477Z",
"structure_string": "Na6 Ca2 P2 C2 O14\n1.0\n7.088566 0.000000 0.000000\n0.000000 5.279393 0.000000\n0.000000 0.032394 9.190662\nNa Ca P C O\n6 2 2 2 14\ndirect\n0.250000 0.759869 0.916445 Na\n0.006692 0.248193 0.741356 Na\n0.493308 0.248193 0.741356 Na\n0.506692 0.751807 0.258644 Na\n0.993308 0.751807 0.258644 Na\n0.750000 0.240131 0.083555 Na\n0.750000 0.772178 0.638770 Ca\n0.250000 0.227822 0.361230 Ca\n0.250000 0.699926 0.593222 P\n0.750000 0.300074 0.406778 P\n0.750000 0.735303 0.943424 C\n0.250000 0.264697 0.056576 C\n0.250000 0.285636 0.916328 O\n0.750000 0.958748 0.881647 O\n0.750000 0.532116 0.862225 O\n0.073268 0.789394 0.679887 O\n0.426732 0.789394 0.679887 O\n0.250000 0.405000 0.586465 O\n0.750000 0.198149 0.566492 O\n0.250000 0.801851 0.433508 O\n0.750000 0.595000 0.413535 O\n0.573268 0.210606 0.320113 O\n0.926732 0.210606 0.320113 O\n0.250000 0.467884 0.137775 O\n0.250000 0.041252 0.118353 O\n0.750000 0.714364 0.083672 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Ca",
"P",
"C",
"O"
],
"chemical_system": "C-Ca-Na-O-P",
"density": 2.5494071375580165,
"density_atomic": 0.07559345127098753,
"volume": 343.94513761245213,
"volume_molar": 7.966484740075989,
"formula_full": "Na6 Ca2 P2 C2 O14",
"formula_reduced": "Na3CaPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -178.25570557,
"energy_per_atom": -6.855988675769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.63770557,
"band_gap": 4.1204,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.535000Z",
"spacegroup": 11
},
{
"id": "mp-759401",
"created_at": "2022-09-04T14:40:19.664601Z",
"structure_string": "Li16 Fe16 Si16 O64\n1.0\n4.986791 8.880736 0.000000\n-4.986791 8.880736 0.000000\n0.000000 2.501935 16.205980\nLi Fe Si O\n16 16 16 64\ndirect\n0.204765 0.806958 0.003009 Li\n0.806958 0.204765 0.503009 Li\n0.702550 0.576669 0.253035 Li\n0.263807 0.075908 0.251124 Li\n0.139855 0.307192 0.001211 Li\n0.576669 0.702550 0.753035 Li\n0.706283 0.805634 0.003873 Li\n0.075908 0.263807 0.751124 Li\n0.307192 0.139855 0.501211 Li\n0.805634 0.706283 0.503873 Li\n0.204252 0.567325 0.252154 Li\n0.764729 0.083541 0.254195 Li\n0.639866 0.306814 0.002115 Li\n0.567325 0.204252 0.752154 Li\n0.083541 0.764729 0.754195 Li\n0.306814 0.639866 0.502115 Li\n0.878755 0.271720 0.128247 Fe\n0.446276 0.773190 0.128226 Fe\n0.271720 0.878755 0.628247 Fe\n0.773190 0.446276 0.628226 Fe\n0.004291 0.321031 0.377918 Fe\n0.508426 0.881384 0.379296 Fe\n0.321031 0.004291 0.877918 Fe\n0.881384 0.508426 0.879296 Fe\n0.376636 0.275164 0.127250 Fe\n0.947274 0.770822 0.129741 Fe\n0.275164 0.376636 0.627250 Fe\n0.770822 0.947274 0.629741 Fe\n0.008432 0.820909 0.378891 Fe\n0.503706 0.382693 0.379327 Fe\n0.820909 0.008432 0.878891 Fe\n0.382693 0.503706 0.879327 Fe\n0.102057 0.916658 0.190723 Si\n0.916658 0.102057 0.690723 Si\n0.166516 0.980729 0.439923 Si\n0.664518 0.538235 0.441521 Si\n0.980729 0.166516 0.939923 Si\n0.538235 0.664518 0.941521 Si\n0.040774 0.419278 0.188557 Si\n0.603207 0.921011 0.190352 Si\n0.419278 0.040774 0.688557 Si\n0.921011 0.603207 0.690352 Si\n0.164088 0.479804 0.439997 Si\n0.665761 0.039808 0.442102 Si\n0.479804 0.164088 0.939997 Si\n0.039808 0.665761 0.942102 Si\n0.542451 0.421777 0.188664 Si\n0.421777 0.542451 0.688664 Si\n0.671562 0.335228 0.112415 O\n0.950718 0.090058 0.201434 O\n0.522549 0.589539 0.198866 O\n0.418550 0.742533 0.022163 O\n0.335228 0.671562 0.612415 O\n0.505446 0.546245 0.423215 O\n0.985618 0.237965 0.023242 O\n0.258421 0.928101 0.178639 O\n0.090058 0.950718 0.701434 O\n0.001432 0.141105 0.424482 O\n0.589539 0.522549 0.698866 O\n0.742533 0.418550 0.522163 O\n0.546245 0.505446 0.923215 O\n0.793366 0.471013 0.362199 O\n0.295261 0.967775 0.363857 O\n0.876309 0.437796 0.171866 O\n0.237965 0.985618 0.523242 O\n0.928101 0.258421 0.678639 O\n0.141105 0.001432 0.924482 O\n0.625708 0.711901 0.455498 O\n0.592831 0.839154 0.112740 O\n0.108169 0.299240 0.270966 O\n0.605254 0.810545 0.273992 O\n0.471013 0.793366 0.862199 O\n0.967775 0.295261 0.863857 O\n0.437796 0.876309 0.671866 O\n0.169646 0.339196 0.110892 O\n0.448811 0.092880 0.199475 O\n0.131182 0.336978 0.448702 O\n0.711901 0.625708 0.955498 O\n0.839154 0.592831 0.612740 O\n0.299240 0.108169 0.770966 O\n0.810545 0.605254 0.773992 O\n0.021633 0.585961 0.201028 O\n0.920369 0.740027 0.023461 O\n0.339196 0.169646 0.610892 O\n0.508644 0.045830 0.422258 O\n0.482754 0.240207 0.021945 O\n0.759539 0.932346 0.177154 O\n0.092880 0.448811 0.699475 O\n0.336978 0.131182 0.948702 O\n0.001055 0.643022 0.425320 O\n0.585961 0.021633 0.701028 O\n0.740027 0.920369 0.523461 O\n0.045830 0.508644 0.922258 O\n0.291335 0.464213 0.362266 O\n0.799142 0.973987 0.364748 O\n0.240207 0.482754 0.521945 O\n0.379161 0.437341 0.172211 O\n0.932346 0.759539 0.677154 O\n0.643022 0.001055 0.925320 O\n0.623742 0.214625 0.455804 O\n0.090431 0.841082 0.110624 O\n0.103689 0.798059 0.270152 O\n0.608512 0.312822 0.274575 O\n0.464213 0.291335 0.862266 O\n0.973987 0.799142 0.864748 O\n0.437341 0.379161 0.672211 O\n0.214625 0.623742 0.955804 O\n0.137723 0.835179 0.447987 O\n0.841082 0.090431 0.610624 O\n0.798059 0.103689 0.770152 O\n0.312822 0.608512 0.774575 O\n0.835179 0.137723 0.947987 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.866542819423644,
"density_atomic": 0.07802658536384244,
"volume": 1435.4081942422263,
"volume_molar": 7.718062673021525,
"formula_full": "Li16 Fe16 Si16 O64",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -852.31669999,
"energy_per_atom": -7.609970535625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -772.25269999,
"band_gap": 2.9640000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.159000Z",
"spacegroup": 9
},
{
"id": "mp-23700",
"created_at": "2022-09-04T14:46:14.399115Z",
"structure_string": "Rb4 H8 O4 F4\n1.0\n4.221040 0.000000 0.000000\n0.000000 8.186826 0.000000\n0.000000 0.000000 8.474978\nRb H O F\n4 8 4 4\ndirect\n0.750000 0.259728 0.042210 Rb\n0.250000 0.740272 0.957790 Rb\n0.750000 0.759728 0.457790 Rb\n0.250000 0.240272 0.542210 Rb\n0.561099 0.968275 0.740345 H\n0.061099 0.031725 0.259655 H\n0.938901 0.468275 0.759655 H\n0.438901 0.531725 0.240345 H\n0.438901 0.031725 0.259655 H\n0.938901 0.968275 0.740345 H\n0.061099 0.531725 0.240345 H\n0.561099 0.468275 0.759655 H\n0.750000 0.504781 0.697619 O\n0.250000 0.495219 0.302381 O\n0.750000 0.004781 0.802381 O\n0.250000 0.995219 0.197619 O\n0.750000 0.098129 0.352760 F\n0.250000 0.901871 0.647240 F\n0.750000 0.598129 0.147240 F\n0.250000 0.401871 0.852760 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Rb",
"density": 2.7778316272611727,
"density_atomic": 0.06828988609409513,
"volume": 292.8691369091236,
"volume_molar": 8.818495833632268,
"formula_full": "Rb4 H8 O4 F4",
"formula_reduced": "RbH2OF",
"formula_anonymous": "ABCD2",
"energy": -97.0592731,
"energy_per_atom": -4.852963655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.4632731,
"band_gap": 5.3401,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.795000Z",
"spacegroup": 62
}
]
}