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=band_gap&page=10253",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10251",
"results": [
{
"id": "mp-1029284",
"created_at": "2022-09-04T14:41:50.483233Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.748511 -3.028509 0.000000\n1.748511 3.028509 0.000000\n0.000000 0.000000 39.640708\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328337 Te\n0.333333 0.666667 0.047671 Te\n0.333333 0.666667 0.423420 Te\n0.333333 0.666667 0.140179 Te\n0.333333 0.666667 0.515917 Te\n0.000000 0.000000 0.235263 Te\n0.000000 0.000000 0.093903 Mo\n0.000000 0.000000 0.469683 Mo\n0.333333 0.666667 0.281797 W\n0.333333 0.666667 0.657540 W\n0.000000 0.000000 0.698467 Se\n0.000000 0.000000 0.616572 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.866040270125336,
"density_atomic": 0.02858331598246715,
"volume": 419.8253277317696,
"volume_molar": 21.068726818448734,
"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
"energy": -80.22888614,
"energy_per_atom": -6.685740511666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.75288614,
"band_gap": 2.6573,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.329000Z",
"spacegroup": 156
},
{
"id": "mp-778721",
"created_at": "2022-09-04T14:40:14.539825Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n-5.258517 0.000000 0.000000\n-0.028728 -9.113369 0.000000\n2.436684 4.243918 10.510816\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.029704 0.040306 0.417883 Li\n0.294722 0.284729 0.917814 Li\n0.480528 0.508213 0.667958 Li\n0.272280 0.244324 0.167890 Li\n0.528437 0.540829 0.417949 Li\n0.794945 0.784563 0.917870 Li\n0.980366 0.008479 0.667809 Li\n0.770611 0.744424 0.167464 Li\n0.022997 0.355447 0.383144 Mn\n0.272569 0.939733 0.883066 Mn\n0.476004 0.153108 0.630951 Mn\n0.246548 0.566992 0.134533 Mn\n0.772425 0.439434 0.883122 Mn\n0.744677 0.065039 0.133064 Mn\n0.975311 0.655137 0.633517 Mn\n0.529283 0.854461 0.382821 Fe\n0.022983 0.687439 0.377123 B\n0.265996 0.605046 0.875785 B\n0.236820 0.892883 0.126691 B\n0.470192 0.813680 0.624630 B\n0.524183 0.183234 0.375001 B\n0.765869 0.105075 0.875762 B\n0.736840 0.392668 0.126184 B\n0.970492 0.314275 0.625772 B\n0.019891 0.109898 0.861099 O\n0.096500 0.711470 0.845201 O\n0.176266 0.493994 0.917785 O\n0.072066 0.169846 0.611270 O\n0.101007 0.424711 0.595630 O\n0.238332 0.849737 0.666133 O\n0.268397 0.661029 0.347667 O\n0.520124 0.610194 0.861377 O\n0.596415 0.211289 0.845136 O\n0.403231 0.080392 0.415226 O\n0.404547 0.313798 0.361916 O\n0.676343 0.993861 0.917791 O\n0.336206 0.013046 0.095844 O\n0.571215 0.669210 0.611120 O\n0.600793 0.923124 0.593681 O\n0.406212 0.794902 0.167851 O\n0.469607 0.371145 0.112065 O\n0.737924 0.349491 0.666573 O\n0.769454 0.153811 0.345204 O\n0.902899 0.584544 0.417139 O\n0.897944 0.816256 0.362810 O\n0.837439 0.513304 0.096327 O\n0.905996 0.294076 0.166925 O\n0.969614 0.870556 0.112024 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1859074220847043,
"density_atomic": 0.09529334380182078,
"volume": 503.7077941122983,
"volume_molar": 6.319581745944499,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.68128781,
"energy_per_atom": -7.910026829375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.26128781,
"band_gap": 2.6574,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.9639242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.362000Z",
"spacegroup": 1
},
{
"id": "mp-775252",
"created_at": "2022-09-04T14:47:02.668298Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n-5.228600 0.000000 0.000000\n2.601785 4.553801 0.000000\n-0.223126 -0.569491 -20.793778\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.019370 0.671170 0.334211 Li\n0.975425 0.652603 0.083824 Li\n0.018040 0.674568 0.833334 Li\n0.978532 0.654968 0.582371 Li\n0.012769 0.345039 0.208709 Li\n0.988376 0.343587 0.458418 Li\n0.018451 0.347809 0.706943 Li\n0.988109 0.337560 0.957813 Li\n0.665089 0.673984 0.940343 Mn\n0.322468 0.322529 0.067524 Mn\n0.327111 0.325588 0.567142 Mn\n0.653465 0.674904 0.439375 Fe\n0.682505 0.003541 0.315454 Fe\n0.681885 0.007402 0.815290 Fe\n0.327587 0.997952 0.192746 Fe\n0.332911 0.996058 0.692202 Fe\n0.655699 0.996017 0.064103 B\n0.658951 0.996570 0.562963 B\n0.666517 0.668907 0.189943 B\n0.670756 0.670426 0.689064 B\n0.339271 0.331672 0.313445 B\n0.335880 0.336094 0.812002 B\n0.334830 0.007579 0.436986 B\n0.338359 0.007539 0.936746 B\n0.681931 0.932654 0.209174 O\n0.686545 0.935199 0.707837 O\n0.676873 0.746279 0.048169 O\n0.389010 0.966101 0.085207 O\n0.680019 0.747213 0.547253 O\n0.392092 0.967655 0.583732 O\n0.394695 0.420168 0.175468 O\n0.081988 0.738924 0.430655 O\n0.399877 0.420841 0.675211 O\n0.089109 0.732678 0.930196 O\n0.920771 0.650617 0.182922 O\n0.925780 0.653325 0.681794 O\n0.085433 0.353494 0.307787 O\n0.082949 0.359568 0.805792 O\n0.901218 0.271699 0.056804 O\n0.603940 0.577349 0.331696 O\n0.905387 0.272731 0.556190 O\n0.600110 0.581644 0.830850 O\n0.610714 0.032156 0.422289 O\n0.614007 0.040521 0.920823 O\n0.325627 0.258271 0.457065 O\n0.317037 0.249339 0.958672 O\n0.323157 0.062570 0.298760 O\n0.319374 0.066138 0.798501 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2534654547712285,
"density_atomic": 0.09695012372791019,
"volume": 495.09993545456064,
"volume_molar": 6.211586461613082,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.71085061,
"energy_per_atom": -7.7648093877083335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.93885061,
"band_gap": 2.6574,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0108378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.157000Z",
"spacegroup": 1
},
{
"id": "mp-758349",
"created_at": "2022-09-04T14:47:08.081923Z",
"structure_string": "K4 Fe4 P16 H16 O56\n1.0\n0.996757 0.920609 7.882120\n7.295410 7.413879 0.113276\n-13.184937 7.192589 -0.046082\nK Fe P H O\n4 4 16 16 56\ndirect\n0.000003 0.249964 0.749990 K\n0.999997 0.499998 0.499991 K\n0.000023 0.999956 0.000006 K\n0.999991 0.750022 0.250010 K\n0.000124 0.625051 0.874987 Fe\n0.999876 0.875078 0.624976 Fe\n0.999896 0.375143 0.125007 Fe\n0.000013 0.124942 0.374899 Fe\n0.319026 0.502237 0.728733 P\n0.319035 0.752267 0.478736 P\n0.318984 0.252243 0.978737 P\n0.319053 0.002297 0.228716 P\n0.680953 0.997688 0.771248 P\n0.680981 0.247752 0.521258 P\n0.681029 0.747727 0.021285 P\n0.680968 0.497747 0.271288 P\n0.231859 0.802612 0.799573 P\n0.231832 0.052674 0.549570 P\n0.231849 0.552607 0.049584 P\n0.231833 0.302715 0.299543 P\n0.768234 0.697287 0.700422 P\n0.768189 0.947348 0.450427 P\n0.768172 0.447321 0.950405 P\n0.768112 0.197371 0.200421 P\n0.418016 0.858598 0.917623 H\n0.418079 0.108542 0.667636 H\n0.418045 0.608567 0.167634 H\n0.418025 0.358603 0.417600 H\n0.581984 0.641428 0.582394 H\n0.581984 0.891467 0.332390 H\n0.581891 0.391450 0.832349 H\n0.581961 0.141416 0.082385 H\n0.383284 0.421333 0.579393 H\n0.383295 0.671328 0.329377 H\n0.383273 0.171331 0.829394 H\n0.383314 0.921335 0.079382 H\n0.616706 0.078682 0.920606 H\n0.616719 0.328686 0.670607 H\n0.616713 0.828690 0.170614 H\n0.616715 0.578685 0.420618 H\n0.158289 0.493922 0.774821 O\n0.158321 0.743922 0.524854 O\n0.158207 0.243946 0.024813 O\n0.158267 0.993943 0.274790 O\n0.841713 0.006077 0.725203 O\n0.841723 0.256057 0.475160 O\n0.841748 0.756059 0.975196 O\n0.841733 0.506077 0.225201 O\n0.482518 0.413915 0.746705 O\n0.482559 0.663960 0.496682 O\n0.482520 0.163954 0.996700 O\n0.482536 0.913978 0.246697 O\n0.517370 0.085898 0.753244 O\n0.517472 0.336075 0.503293 O\n0.517607 0.836195 0.003415 O\n0.517552 0.586201 0.253374 O\n0.080932 0.783649 0.849870 O\n0.080908 0.033599 0.599816 O\n0.080894 0.533611 0.099830 O\n0.080975 0.283640 0.349859 O\n0.919092 0.716332 0.650134 O\n0.919112 0.966394 0.400181 O\n0.919085 0.466418 0.900191 O\n0.919041 0.216377 0.150135 O\n0.813938 0.633808 0.779758 O\n0.814045 0.883720 0.529696 O\n0.814029 0.383721 0.029704 O\n0.813815 0.133931 0.279766 O\n0.186093 0.866032 0.720233 O\n0.185935 0.116260 0.470283 O\n0.186008 0.616079 0.970271 O\n0.186041 0.366255 0.220244 O\n0.353093 0.657304 0.764066 O\n0.353094 0.907381 0.514023 O\n0.353072 0.407363 0.014038 O\n0.353077 0.157416 0.264017 O\n0.646997 0.842527 0.735974 O\n0.646918 0.092609 0.485981 O\n0.646895 0.592628 0.985985 O\n0.646877 0.342697 0.235956 O\n0.343662 0.894085 0.868325 O\n0.343710 0.144075 0.618314 O\n0.343648 0.644092 0.118335 O\n0.343686 0.394140 0.368297 O\n0.656330 0.605875 0.631686 O\n0.656357 0.855915 0.381681 O\n0.656252 0.355927 0.881683 O\n0.656293 0.105884 0.131691 O\n0.283260 0.474262 0.621484 O\n0.283248 0.724265 0.371481 O\n0.283265 0.224258 0.871480 O\n0.283250 0.974256 0.121476 O\n0.716695 0.025722 0.878512 O\n0.716716 0.275715 0.628516 O\n0.716755 0.775695 0.128537 O\n0.716731 0.525713 0.378531 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-K-O-P",
"density": 2.5113831929199435,
"density_atomic": 0.08122729421401377,
"volume": 1181.8687416456814,
"volume_molar": 7.4139374187858005,
"formula_full": "K4 Fe4 P16 H16 O56",
"formula_reduced": "KFeP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
"energy": -673.46098682,
"energy_per_atom": -7.015218612708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -625.96498682,
"band_gap": 2.6574,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.479000Z",
"spacegroup": 2
},
{
"id": "mp-1222345",
"created_at": "2022-09-04T14:40:19.834434Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.068288 -4.068335 0.000022\n-4.213929 -4.213903 0.000052\n0.000028 0.000074 -8.209350\nLi Ni As O\n4 4 4 16\ndirect\n0.749998 0.750012 0.250001 Li\n0.249998 0.249987 0.750001 Li\n0.249998 0.750012 0.250001 Li\n0.749997 0.249987 0.750001 Li\n0.000005 0.499959 0.499998 Ni\n0.500055 0.500040 0.000035 Ni\n0.500030 0.999965 0.999961 Ni\n0.999958 0.000054 0.499988 Ni\n0.000000 0.249980 0.131183 As\n0.499999 0.750011 0.631183 As\n0.499996 0.249986 0.368817 As\n0.999998 0.750018 0.868817 As\n0.754840 0.249921 0.004026 O\n0.254840 0.750077 0.504025 O\n0.245156 0.249918 0.004028 O\n0.745155 0.750073 0.504026 O\n0.745154 0.249922 0.495977 O\n0.245156 0.750077 0.995975 O\n0.254841 0.249925 0.495976 O\n0.754841 0.750081 0.995974 O\n0.999998 0.009250 0.247130 O\n0.499997 0.509157 0.747064 O\n0.999997 0.490846 0.247064 O\n0.499997 0.990749 0.747134 O\n0.499999 0.490842 0.252939 O\n0.999998 0.990749 0.752871 O\n0.500000 0.009250 0.252867 O\n0.999998 0.509153 0.752937 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"As",
"O"
],
"chemical_system": "As-Li-Ni-O",
"density": 4.827000857403884,
"density_atomic": 0.09947620103181135,
"volume": 281.4743597923077,
"volume_molar": 6.053850767857719,
"formula_full": "Li4 Ni4 As4 O16",
"formula_reduced": "LiNiAsO4",
"formula_anonymous": "ABCD4",
"energy": -178.88282318,
"energy_per_atom": -6.388672256428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.72682318,
"band_gap": 2.6574000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.356000Z",
"spacegroup": 74
},
{
"id": "mp-774189",
"created_at": "2022-09-04T14:47:00.861958Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n-5.256926 0.000000 0.000000\n-0.019200 -9.116813 0.000000\n2.470723 4.232526 10.515578\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.030149 0.040088 0.418300 Li\n0.296293 0.284929 0.917877 Li\n0.481233 0.507153 0.667477 Li\n0.272261 0.244826 0.168001 Li\n0.529314 0.539749 0.417603 Li\n0.796708 0.784434 0.917821 Li\n0.980484 0.008464 0.667841 Li\n0.772262 0.744215 0.167840 Li\n0.023071 0.356088 0.383111 Mn\n0.273360 0.939883 0.883310 Mn\n0.477307 0.156867 0.635323 Mn\n0.241601 0.564496 0.131643 Mn\n0.522947 0.856274 0.383408 Mn\n0.744591 0.065616 0.133327 Mn\n0.975635 0.654888 0.632811 Mn\n0.766569 0.441415 0.883087 Fe\n0.024445 0.685659 0.375750 B\n0.263828 0.602178 0.875594 B\n0.236299 0.892142 0.125572 B\n0.470403 0.814551 0.626138 B\n0.524321 0.185524 0.375724 B\n0.768366 0.106373 0.876397 B\n0.735211 0.392140 0.124551 B\n0.971205 0.314844 0.626651 B\n0.021905 0.109857 0.861284 O\n0.100962 0.711361 0.845725 O\n0.168020 0.490928 0.915316 O\n0.072001 0.170124 0.611729 O\n0.101768 0.424941 0.596032 O\n0.238074 0.849855 0.666832 O\n0.268447 0.654025 0.345247 O\n0.521280 0.605853 0.863112 O\n0.602522 0.214979 0.847237 O\n0.402755 0.085192 0.417739 O\n0.404807 0.315137 0.361181 O\n0.676331 0.994303 0.917021 O\n0.336494 0.012999 0.095725 O\n0.571409 0.670060 0.612189 O\n0.600704 0.925127 0.596143 O\n0.405158 0.793340 0.166160 O\n0.468310 0.370562 0.110977 O\n0.739793 0.350547 0.667846 O\n0.768648 0.154091 0.345204 O\n0.902664 0.585225 0.417866 O\n0.904522 0.814947 0.360977 O\n0.834609 0.512055 0.093598 O\n0.905278 0.294336 0.166249 O\n0.968876 0.870554 0.111052 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1842251118050333,
"density_atomic": 0.09524302439493823,
"volume": 503.97391625198117,
"volume_molar": 6.322920547995588,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.67832825,
"energy_per_atom": -7.909965171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.25832825,
"band_gap": 2.6575,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.9642059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.301000Z",
"spacegroup": 1
},
{
"id": "mp-1200340",
"created_at": "2022-09-04T14:42:26.962385Z",
"structure_string": "Mo4 H80 C28 N4 Cl4 O24\n1.0\n8.493418 0.000000 0.000000\n0.000000 12.190014 0.000000\n0.000000 0.000000 14.929551\nMo H C N Cl O\n4 80 28 4 4 24\ndirect\n0.751034 0.060076 0.023427 Mo\n0.748966 0.939924 0.523427 Mo\n0.251034 0.439924 0.976573 Mo\n0.248966 0.560076 0.476573 Mo\n0.659502 0.299622 0.986880 H\n0.840498 0.700378 0.486880 H\n0.159502 0.200378 0.013120 H\n0.340498 0.799622 0.513120 H\n0.848347 0.297551 0.985889 H\n0.651653 0.702449 0.485889 H\n0.348347 0.202449 0.014111 H\n0.151653 0.797551 0.514111 H\n0.617949 0.519844 0.807314 H\n0.882051 0.480156 0.307314 H\n0.117949 0.980156 0.192686 H\n0.382051 0.019844 0.692686 H\n0.817826 0.477280 0.803859 H\n0.682174 0.522720 0.303859 H\n0.317826 0.022720 0.196141 H\n0.182174 0.977280 0.696141 H\n0.689750 0.457399 0.655849 H\n0.810250 0.542601 0.155849 H\n0.189750 0.042601 0.344151 H\n0.310250 0.957399 0.844151 H\n0.843070 0.554632 0.646268 H\n0.656930 0.445368 0.146268 H\n0.343070 0.945368 0.353732 H\n0.156930 0.054632 0.853732 H\n0.642051 0.597738 0.650653 H\n0.857949 0.402262 0.150653 H\n0.142051 0.902262 0.349347 H\n0.357949 0.097738 0.849347 H\n0.021424 0.594342 0.810151 H\n0.478576 0.405658 0.310151 H\n0.521424 0.905658 0.189849 H\n0.978576 0.094342 0.689849 H\n0.953705 0.678356 0.720554 H\n0.546295 0.321644 0.220554 H\n0.453705 0.821644 0.279446 H\n0.046295 0.178356 0.779446 H\n0.150292 0.773789 0.809866 H\n0.349708 0.226211 0.309866 H\n0.650292 0.726211 0.190134 H\n0.849708 0.273789 0.690134 H\n0.039180 0.761804 0.909222 H\n0.460820 0.238196 0.409222 H\n0.539180 0.738196 0.090778 H\n0.960820 0.261804 0.590778 H\n0.969659 0.845825 0.819038 H\n0.530341 0.154175 0.319038 H\n0.469659 0.654175 0.180962 H\n0.030341 0.345825 0.680962 H\n0.729578 0.814464 0.825470 H\n0.770422 0.185536 0.325470 H\n0.229578 0.685536 0.174530 H\n0.270422 0.314464 0.674530 H\n0.702538 0.751344 0.719710 H\n0.797462 0.248656 0.219710 H\n0.202538 0.748656 0.280290 H\n0.297462 0.251344 0.780290 H\n0.451084 0.802075 0.786732 H\n0.048916 0.197925 0.286732 H\n0.951084 0.697925 0.213268 H\n0.548916 0.302075 0.713268 H\n0.485122 0.722895 0.884457 H\n0.014878 0.277105 0.384457 H\n0.985122 0.777105 0.115543 H\n0.514878 0.222895 0.615543 H\n0.455404 0.657604 0.778731 H\n0.044596 0.342396 0.278731 H\n0.955404 0.842396 0.221269 H\n0.544596 0.157604 0.721269 H\n0.863086 0.568975 0.940787 H\n0.636914 0.431025 0.440787 H\n0.363086 0.931025 0.059213 H\n0.136914 0.068975 0.559213 H\n0.658907 0.604327 0.938721 H\n0.841093 0.395673 0.438721 H\n0.158907 0.895673 0.061279 H\n0.341093 0.104327 0.561279 H\n0.803015 0.710170 0.953445 H\n0.696985 0.289830 0.453445 H\n0.303015 0.789830 0.046555 H\n0.196985 0.210170 0.546555 H\n0.733929 0.538622 0.778757 C\n0.766071 0.461378 0.278757 C\n0.233929 0.961378 0.221243 C\n0.266071 0.038622 0.721243 C\n0.728131 0.539234 0.677233 C\n0.771869 0.460766 0.177233 C\n0.228131 0.960766 0.322767 C\n0.271869 0.039234 0.822767 C\n0.955455 0.669081 0.793470 C\n0.544545 0.330919 0.293470 C\n0.455455 0.830919 0.206530 C\n0.044545 0.169081 0.706530 C\n0.029967 0.769148 0.836267 C\n0.470033 0.230852 0.336267 C\n0.529967 0.730852 0.163733 C\n0.970033 0.269148 0.663733 C\n0.682846 0.741480 0.791829 C\n0.817154 0.258520 0.291829 C\n0.182846 0.758520 0.208171 C\n0.317154 0.241480 0.708171 C\n0.509283 0.728172 0.812431 C\n0.990717 0.271828 0.312431 C\n0.009283 0.771828 0.187569 C\n0.490717 0.228172 0.687569 C\n0.777441 0.631738 0.920943 C\n0.722559 0.368262 0.420943 C\n0.277441 0.868262 0.079057 C\n0.222559 0.131738 0.579057 C\n0.786048 0.646336 0.821388 N\n0.713952 0.353664 0.321388 N\n0.286048 0.853664 0.178612 N\n0.213952 0.146336 0.678612 N\n0.745461 0.054476 0.861399 Cl\n0.754539 0.945524 0.361399 Cl\n0.245461 0.445524 0.138601 Cl\n0.254539 0.554476 0.638601 Cl\n0.521159 0.097076 0.023197 O\n0.978841 0.902924 0.523197 O\n0.021159 0.402924 0.976803 O\n0.478841 0.597076 0.476803 O\n0.591001 0.101479 0.113376 O\n0.908999 0.898521 0.613376 O\n0.091001 0.398521 0.886624 O\n0.408999 0.601479 0.386624 O\n0.918166 0.099069 0.109309 O\n0.581834 0.900931 0.609309 O\n0.418166 0.400931 0.890691 O\n0.081834 0.599069 0.390691 O\n0.981233 0.093841 0.017627 O\n0.518767 0.906159 0.517627 O\n0.481233 0.406159 0.982373 O\n0.018767 0.593841 0.482373 O\n0.748772 0.919409 0.033411 O\n0.751228 0.080591 0.533411 O\n0.248772 0.580591 0.966589 O\n0.251228 0.419409 0.466589 O\n0.753347 0.255220 0.000139 O\n0.746653 0.744780 0.500139 O\n0.253347 0.244780 0.999861 O\n0.246653 0.755220 0.499861 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O",
"density": 1.485206425651182,
"density_atomic": 0.09315990623976186,
"volume": 1545.729335851767,
"volume_molar": 6.4643053037226785,
"formula_full": "Mo4 H80 C28 N4 Cl4 O24",
"formula_reduced": "MoH20C7NClO6",
"formula_anonymous": "ABCD6E7F20",
"energy": -805.5073640100001,
"energy_per_atom": -5.593801138958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -772.31136401,
"band_gap": 2.6576,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3149609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.554000Z",
"spacegroup": 19
},
{
"id": "mp-682548",
"created_at": "2022-09-04T14:39:32.751777Z",
"structure_string": "Cs5 Te3 H4 N1 Cl18\n1.0\n3.760976 -6.514201 0.000000\n3.760976 6.514201 0.000000\n0.000000 0.000000 18.426694\nCs Te H N Cl\n5 3 4 1 18\ndirect\n0.333333 0.666667 0.916764 Cs\n0.000000 0.000000 0.583326 Cs\n0.666667 0.333333 0.249910 Cs\n0.666667 0.333333 0.750002 Cs\n0.333333 0.666667 0.416653 Cs\n0.666667 0.333333 0.000287 Te\n0.333333 0.666667 0.666674 Te\n0.000000 0.000000 0.333037 Te\n0.075059 0.150118 0.102099 H\n0.849882 0.924941 0.102099 H\n0.000000 0.000000 0.026838 H\n0.075059 0.924941 0.102099 H\n0.000000 0.000000 0.083558 N\n0.828434 0.171566 0.919630 Cl\n0.171939 0.343878 0.747363 Cl\n0.656122 0.828061 0.747363 Cl\n0.343133 0.171566 0.919630 Cl\n0.838669 0.677338 0.413962 Cl\n0.494727 0.505273 0.585970 Cl\n0.171939 0.828061 0.747363 Cl\n0.828434 0.656867 0.919630 Cl\n0.322662 0.161331 0.413962 Cl\n0.010547 0.505273 0.585970 Cl\n0.504983 0.009967 0.080880 Cl\n0.161251 0.838749 0.252190 Cl\n0.838669 0.161331 0.413962 Cl\n0.494727 0.989453 0.585970 Cl\n0.990033 0.495017 0.080880 Cl\n0.677498 0.838749 0.252190 Cl\n0.504983 0.495017 0.080880 Cl\n0.161251 0.322502 0.252190 Cl\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Cs",
"Te",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-Cs-H-N-Te",
"density": 3.1329764199296752,
"density_atomic": 0.03433385410587976,
"volume": 902.8989260687507,
"volume_molar": 17.53994975754468,
"formula_full": "Cs5 Te3 H4 N1 Cl18",
"formula_reduced": "Cs5Te3H4NCl18",
"formula_anonymous": "AB3C4D5E18",
"energy": -115.16718828,
"energy_per_atom": -3.7150705896774197,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.75418828,
"band_gap": 2.6576,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.056000Z",
"spacegroup": 156
},
{
"id": "mp-1198211",
"created_at": "2022-09-04T14:39:40.095759Z",
"structure_string": "Na4 Ni2 Mo12 H52 N4 O60\n1.0\n11.367340 0.000000 0.000000\n0.000000 12.026310 0.000000\n0.000000 5.436469 10.782813\nNa Ni Mo H N O\n4 2 12 52 4 60\ndirect\n0.804627 0.426724 0.916322 Na\n0.304627 0.073276 0.083678 Na\n0.195373 0.573276 0.083678 Na\n0.695373 0.926724 0.916322 Na\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.727091 0.318417 0.663004 Mo\n0.227091 0.181583 0.336996 Mo\n0.272909 0.681583 0.336996 Mo\n0.772909 0.818417 0.663004 Mo\n0.506298 0.637326 0.188836 Mo\n0.006298 0.862674 0.811164 Mo\n0.493702 0.362674 0.811164 Mo\n0.993702 0.137326 0.188836 Mo\n0.734619 0.459998 0.354440 Mo\n0.234619 0.040002 0.645560 Mo\n0.265381 0.540002 0.645560 Mo\n0.765381 0.959998 0.354440 Mo\n0.650738 0.552634 0.644952 H\n0.150738 0.947366 0.355048 H\n0.349262 0.447366 0.355048 H\n0.849262 0.052634 0.644952 H\n0.570037 0.282405 0.499812 H\n0.070037 0.217595 0.500188 H\n0.429963 0.717595 0.500188 H\n0.929963 0.782405 0.499812 H\n0.648148 0.683796 0.356128 H\n0.148148 0.816204 0.643872 H\n0.351852 0.316204 0.643872 H\n0.851852 0.183796 0.356128 H\n0.775789 0.654418 0.943281 H\n0.275789 0.845582 0.056719 H\n0.224211 0.345582 0.056719 H\n0.724211 0.154418 0.943281 H\n0.712096 0.569391 0.066933 H\n0.212096 0.930609 0.933067 H\n0.287904 0.430609 0.933067 H\n0.787904 0.069391 0.066933 H\n0.526263 0.165700 0.407605 H\n0.026263 0.334300 0.592395 H\n0.473737 0.834300 0.592395 H\n0.973737 0.665700 0.407605 H\n0.479890 0.100759 0.540719 H\n0.979890 0.399241 0.459281 H\n0.520110 0.899241 0.459281 H\n0.020110 0.600759 0.540719 H\n0.067442 0.477707 0.891450 H\n0.567442 0.022293 0.108550 H\n0.932558 0.522293 0.108550 H\n0.432558 0.977707 0.891450 H\n0.984520 0.594589 0.833932 H\n0.484520 0.905411 0.166068 H\n0.015480 0.405411 0.166068 H\n0.515480 0.094589 0.833932 H\n0.556744 0.365133 0.195457 H\n0.056744 0.134867 0.804543 H\n0.443256 0.634867 0.804543 H\n0.943256 0.865133 0.195457 H\n0.598824 0.222861 0.203129 H\n0.098824 0.277139 0.796871 H\n0.401176 0.777139 0.796871 H\n0.901176 0.722861 0.203129 H\n0.455733 0.263472 0.182370 H\n0.955733 0.236528 0.817630 H\n0.544267 0.736528 0.817630 H\n0.044267 0.763472 0.182370 H\n0.554898 0.340050 0.066958 H\n0.054898 0.159950 0.933042 H\n0.445102 0.659950 0.933042 H\n0.945102 0.840050 0.066958 H\n0.540820 0.298930 0.163011 N\n0.040820 0.201070 0.836989 N\n0.459180 0.701070 0.836989 N\n0.959180 0.798930 0.163011 N\n0.609809 0.480145 0.644935 O\n0.109809 0.019855 0.355065 O\n0.390191 0.519855 0.355065 O\n0.890191 0.980145 0.644935 O\n0.603548 0.358393 0.503177 O\n0.103548 0.141607 0.496823 O\n0.396452 0.641607 0.496823 O\n0.896452 0.858393 0.503177 O\n0.611534 0.608251 0.357704 O\n0.111534 0.891749 0.642296 O\n0.388466 0.391749 0.642296 O\n0.888466 0.108251 0.357704 O\n0.585800 0.249263 0.770459 O\n0.085800 0.250737 0.229541 O\n0.414200 0.750737 0.229541 O\n0.914200 0.749263 0.770459 O\n0.817302 0.336753 0.773487 O\n0.317302 0.163247 0.226513 O\n0.182698 0.663247 0.226513 O\n0.682698 0.836753 0.773487 O\n0.775748 0.177092 0.670938 O\n0.275748 0.322908 0.329062 O\n0.224252 0.822908 0.329062 O\n0.724252 0.677092 0.670938 O\n0.803801 0.437406 0.512660 O\n0.303801 0.062594 0.487340 O\n0.196199 0.562594 0.487340 O\n0.696199 0.937406 0.512660 O\n0.788232 0.327348 0.346617 O\n0.288232 0.172652 0.653383 O\n0.211768 0.672652 0.653383 O\n0.711768 0.827348 0.346617 O\n0.829144 0.581881 0.261296 O\n0.329144 0.918119 0.738704 O\n0.170856 0.418119 0.738704 O\n0.670856 0.081881 0.261296 O\n0.601843 0.484743 0.235935 O\n0.101843 0.015257 0.764065 O\n0.398157 0.515257 0.764065 O\n0.898157 0.984743 0.235935 O\n0.605327 0.746642 0.086235 O\n0.105327 0.753358 0.913765 O\n0.394673 0.253358 0.913765 O\n0.894673 0.246642 0.086235 O\n0.407170 0.608416 0.090780 O\n0.907170 0.891584 0.909220 O\n0.592830 0.391584 0.909220 O\n0.092830 0.108416 0.090780 O\n0.766741 0.567615 0.005103 O\n0.266741 0.932385 0.994897 O\n0.233259 0.432385 0.994897 O\n0.733259 0.067615 0.005103 O\n0.542745 0.155649 0.490355 O\n0.042745 0.344351 0.509645 O\n0.457255 0.844351 0.509645 O\n0.957255 0.655649 0.490355 O\n0.988265 0.504429 0.859914 O\n0.488265 0.995571 0.140086 O\n0.011735 0.495571 0.140086 O\n0.511735 0.004429 0.859914 O\n",
"nsites": 134,
"nelements": 6,
"elements": [
"Na",
"Ni",
"Mo",
"H",
"N",
"O"
],
"chemical_system": "H-Mo-N-Na-Ni-O",
"density": 2.7362676687476246,
"density_atomic": 0.0909036832464325,
"volume": 1474.0876850582267,
"volume_molar": 6.624748904479993,
"formula_full": "Na4 Ni2 Mo12 H52 N4 O60",
"formula_reduced": "Na2NiMo6H26(NO15)2",
"formula_anonymous": "AB2C2D6E26F30",
"energy": -848.9684543200001,
"energy_per_atom": -6.335585480000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -762.79845432,
"band_gap": 2.6576,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.607000Z",
"spacegroup": 14
},
{
"id": "mp-3334",
"created_at": "2022-09-04T14:43:38.071821Z",
"structure_string": "Tm4 Sn4 O14\n1.0\n0.000000 5.208115 5.208115\n5.208115 0.000000 5.208115\n5.208115 5.208115 0.000000\nTm Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Tm\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.625000 Tm\n0.125000 0.625000 0.125000 Tm\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.283569 0.283569 0.716431 O\n0.533569 0.533569 0.966431 O\n0.716431 0.283569 0.716431 O\n0.716431 0.283569 0.283569 O\n0.283569 0.716431 0.716431 O\n0.283569 0.716431 0.283569 O\n0.716431 0.716431 0.283569 O\n0.966431 0.533569 0.533569 O\n0.533569 0.966431 0.966431 O\n0.966431 0.966431 0.533569 O\n0.966431 0.533569 0.966431 O\n0.533569 0.966431 0.533569 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tm",
"Sn",
"O"
],
"chemical_system": "O-Sn-Tm",
"density": 8.078742658063039,
"density_atomic": 0.07786656008810086,
"volume": 282.5346332894179,
"volume_molar": 7.733924232926621,
"formula_full": "Tm4 Sn4 O14",
"formula_reduced": "Tm2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -169.96444653999998,
"energy_per_atom": -7.72565666090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.34644654,
"band_gap": 2.6576000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.687000Z",
"spacegroup": 227
},
{
"id": "mp-759752",
"created_at": "2022-09-04T14:41:13.319444Z",
"structure_string": "Li4 V8 F28\n1.0\n5.402834 0.000000 0.000000\n0.000000 7.458778 0.000000\n0.000000 0.000000 11.718670\nLi V F\n4 8 28\ndirect\n0.384455 0.250000 0.650217 Li\n0.884455 0.750000 0.849783 Li\n0.115545 0.250000 0.150217 Li\n0.615545 0.750000 0.349783 Li\n0.874972 0.477582 0.625656 V\n0.874972 0.022418 0.625656 V\n0.374972 0.522418 0.874344 V\n0.374972 0.977582 0.874344 V\n0.625028 0.477582 0.125656 V\n0.625028 0.022418 0.125656 V\n0.125028 0.522418 0.374344 V\n0.125028 0.977582 0.374344 V\n0.204258 0.024056 0.542103 F\n0.204258 0.475944 0.542103 F\n0.689759 0.250000 0.565980 F\n0.826094 0.750000 0.625856 F\n0.035109 0.250000 0.684202 F\n0.558836 0.452035 0.727807 F\n0.558836 0.047965 0.727807 F\n0.058836 0.547965 0.772193 F\n0.058836 0.952035 0.772193 F\n0.535109 0.750000 0.815798 F\n0.326094 0.250000 0.874144 F\n0.189759 0.750000 0.934020 F\n0.704258 0.975944 0.957897 F\n0.704258 0.524056 0.957897 F\n0.295742 0.024056 0.042103 F\n0.295742 0.475944 0.042103 F\n0.810241 0.250000 0.065980 F\n0.673906 0.750000 0.125856 F\n0.464891 0.250000 0.184202 F\n0.941164 0.452035 0.227807 F\n0.941164 0.047965 0.227807 F\n0.441164 0.547965 0.272193 F\n0.441164 0.952035 0.272193 F\n0.964891 0.750000 0.315798 F\n0.173906 0.250000 0.374144 F\n0.310241 0.750000 0.434020 F\n0.795742 0.975944 0.457897 F\n0.795742 0.524056 0.457897 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.4011108348216053,
"density_atomic": 0.08470174571989507,
"volume": 472.24528443933417,
"volume_molar": 7.109818940349769,
"formula_full": "Li4 V8 F28",
"formula_reduced": "LiV2F7",
"formula_anonymous": "AB2C7",
"energy": -259.40973653000003,
"energy_per_atom": -6.485243413250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.87373653,
"band_gap": 2.6577,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.773000Z",
"spacegroup": 62
},
{
"id": "mp-755882",
"created_at": "2022-09-04T14:46:09.377749Z",
"structure_string": "Mn2 Al4 O8\n1.0\n0.000000 -3.390896 4.795540\n5.873276 0.000000 0.000000\n2.936638 5.086436 -0.000023\nMn Al O\n2 4 8\ndirect\n0.750000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.375000 0.375000 0.250000 Al\n0.875000 0.375000 0.250000 Al\n0.375000 0.375000 0.750000 Al\n0.375000 0.875000 0.750000 Al\n0.141703 0.141699 0.283408 O\n0.608297 0.175106 0.216592 O\n0.574894 0.141703 0.716592 O\n0.141699 0.141703 0.716592 O\n0.608297 0.608301 0.216592 O\n0.141703 0.574894 0.283408 O\n0.608301 0.608297 0.783408 O\n0.175106 0.608297 0.783408 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.0081203486680455,
"density_atomic": 0.09772325229901811,
"volume": 143.26170763496648,
"volume_molar": 6.162444063540964,
"formula_full": "Mn2 Al4 O8",
"formula_reduced": "MnAl2O4",
"formula_anonymous": "AB2C4",
"energy": -115.55852205,
"energy_per_atom": -8.25418014642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.72652205,
"band_gap": 2.6578,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.252000Z",
"spacegroup": 227
}
]
}