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=-is_gap_direct&page=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=52",
"results": [
{
"id": "mp-758019",
"created_at": "2022-09-04T14:39:07.277999Z",
"structure_string": "Li4 P8 W4 O28\n1.0\n8.298821 0.000000 0.000000\n0.000000 7.374563 0.000000\n0.000000 3.525058 9.230458\nLi P W O\n4 8 4 28\ndirect\n0.521840 0.701393 0.773187 Li\n0.978160 0.701393 0.273187 Li\n0.021840 0.298607 0.726813 Li\n0.478160 0.298607 0.226813 Li\n0.742823 0.917428 0.958215 P\n0.757177 0.917428 0.458215 P\n0.283653 0.666261 0.549666 P\n0.783653 0.333739 0.950334 P\n0.216347 0.666261 0.049666 P\n0.716347 0.333739 0.450334 P\n0.242823 0.082572 0.541785 P\n0.257177 0.082572 0.041785 P\n0.998759 0.744078 0.748542 W\n0.501241 0.744078 0.248542 W\n0.498759 0.255922 0.751458 W\n0.001241 0.255922 0.251458 W\n0.587362 0.955343 0.866107 O\n0.872270 0.814586 0.906338 O\n0.912638 0.955343 0.366107 O\n0.325028 0.873102 0.566282 O\n0.209129 0.683881 0.891398 O\n0.781518 0.814444 0.620911 O\n0.627730 0.814586 0.406338 O\n0.112216 0.605783 0.608618 O\n0.174972 0.873102 0.066282 O\n0.290871 0.683881 0.391398 O\n0.916669 0.451633 0.849753 O\n0.718482 0.814444 0.120911 O\n0.416669 0.548367 0.650247 O\n0.612216 0.394217 0.891382 O\n0.387784 0.605783 0.108618 O\n0.583331 0.451633 0.349753 O\n0.281518 0.185556 0.879089 O\n0.083331 0.548367 0.150247 O\n0.709129 0.316119 0.608602 O\n0.825028 0.126898 0.933718 O\n0.887784 0.394217 0.391382 O\n0.372270 0.185414 0.593662 O\n0.218482 0.185556 0.379089 O\n0.790871 0.316119 0.108602 O\n0.674972 0.126898 0.433718 O\n0.087362 0.044657 0.633893 O\n0.127730 0.185414 0.093662 O\n0.412638 0.044657 0.133893 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.288425590478969,
"density_atomic": 0.07788910949885734,
"volume": 564.9056753004153,
"volume_molar": 7.731685210868082,
"formula_full": "Li4 P8 W4 O28",
"formula_reduced": "LiP2WO7",
"formula_anonymous": "ABC2D7",
"energy": -350.53349048,
"energy_per_atom": -7.966670238181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.54549048,
"band_gap": 3.504,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0016239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.873000Z",
"spacegroup": 14
},
{
"id": "mp-540703",
"created_at": "2022-09-04T14:39:12.898526Z",
"structure_string": "Cs8 S4\n1.0\n5.438157 0.000000 0.000000\n0.000000 8.827536 0.000000\n0.000000 0.000000 10.539134\nCs S\n8 4\ndirect\n0.750000 0.477222 0.330810 Cs\n0.250000 0.522778 0.669190 Cs\n0.750000 0.977222 0.169190 Cs\n0.250000 0.022778 0.830810 Cs\n0.750000 0.354339 0.925503 Cs\n0.250000 0.645661 0.074497 Cs\n0.750000 0.854339 0.574497 Cs\n0.250000 0.145661 0.425503 Cs\n0.750000 0.253613 0.609239 S\n0.250000 0.746387 0.390761 S\n0.750000 0.753613 0.890761 S\n0.250000 0.246387 0.109239 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cs",
"S"
],
"chemical_system": "Cs-S",
"density": 3.910644127936406,
"density_atomic": 0.02371838316735879,
"volume": 505.93667853862763,
"volume_molar": 25.39018244838739,
"formula_full": "Cs8 S4",
"formula_reduced": "Cs2S",
"formula_anonymous": "AB2",
"energy": -37.22936818,
"energy_per_atom": -3.1024473483333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.21736818,
"band_gap": 2.0952,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.234000Z",
"spacegroup": 62
},
{
"id": "mp-1030631",
"created_at": "2022-09-04T14:39:15.638984Z",
"structure_string": "Mg3 Mn1 O4\n1.0\n4.337099 0.000000 0.000000\n0.000000 4.337099 0.000000\n0.000000 0.000000 4.337099\nMg Mn O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.9049399012256973,
"density_atomic": 0.09806002060675192,
"volume": 81.5826873225148,
"volume_molar": 6.141280332940646,
"formula_full": "Mg3 Mn1 O4",
"formula_reduced": "Mg3MnO4",
"formula_anonymous": "AB3C4",
"energy": -55.76421404,
"energy_per_atom": -6.970526755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.34821404,
"band_gap": 3.895599999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.168000Z",
"spacegroup": 221
},
{
"id": "mp-1203168",
"created_at": "2022-09-04T14:39:13.585345Z",
"structure_string": "Sn8 H48 C16 Cl8 O4\n1.0\n19.487951 0.000000 0.000000\n0.000000 7.485259 0.000000\n0.000000 3.193885 8.734066\nSn H C Cl O\n8 48 16 8 4\ndirect\n0.537273 0.521165 0.158690 Sn\n0.037273 0.478835 0.341310 Sn\n0.462727 0.478835 0.841310 Sn\n0.962727 0.521165 0.658690 Sn\n0.658269 0.584034 0.844792 Sn\n0.158269 0.415966 0.655208 Sn\n0.341731 0.415966 0.155208 Sn\n0.841731 0.584034 0.344792 Sn\n0.512917 0.165202 0.357535 H\n0.012917 0.834798 0.142465 H\n0.487083 0.834798 0.642465 H\n0.987083 0.165202 0.857535 H\n0.584893 0.267667 0.422206 H\n0.084893 0.732333 0.077794 H\n0.415107 0.732333 0.577794 H\n0.915107 0.267667 0.922206 H\n0.595781 0.174212 0.269769 H\n0.095781 0.825788 0.230231 H\n0.404219 0.825788 0.730231 H\n0.904219 0.174212 0.769769 H\n0.456765 0.791780 0.204535 H\n0.956765 0.208220 0.295465 H\n0.543235 0.208220 0.795465 H\n0.043235 0.791780 0.704535 H\n0.530247 0.900272 0.088244 H\n0.030247 0.099728 0.411756 H\n0.469753 0.099728 0.911756 H\n0.969753 0.900272 0.588244 H\n0.539120 0.789006 0.291689 H\n0.039120 0.210994 0.208311 H\n0.460880 0.210994 0.708311 H\n0.960880 0.789006 0.791689 H\n0.718209 0.258281 0.842496 H\n0.218209 0.741719 0.657504 H\n0.281791 0.741719 0.157504 H\n0.781791 0.258281 0.342496 H\n0.683699 0.227398 0.029340 H\n0.183699 0.772602 0.470660 H\n0.316301 0.772602 0.970660 H\n0.816301 0.227398 0.529340 H\n0.764040 0.348402 0.971608 H\n0.264040 0.651598 0.528392 H\n0.235960 0.651598 0.028392 H\n0.735960 0.348402 0.471608 H\n0.683653 0.923262 0.624137 H\n0.183653 0.076738 0.875863 H\n0.316347 0.076738 0.375863 H\n0.816347 0.923262 0.124137 H\n0.734724 0.903068 0.790444 H\n0.234724 0.096932 0.709556 H\n0.265276 0.096932 0.209556 H\n0.765276 0.903068 0.290444 H\n0.645155 0.958742 0.788688 H\n0.145155 0.041258 0.711312 H\n0.354845 0.041258 0.211312 H\n0.854845 0.958742 0.288688 H\n0.560308 0.246787 0.323200 C\n0.060308 0.753213 0.176800 C\n0.439692 0.753213 0.676800 C\n0.939692 0.246787 0.823200 C\n0.512192 0.784782 0.189279 C\n0.012192 0.215218 0.310721 C\n0.487808 0.215218 0.810721 C\n0.987808 0.784782 0.689279 C\n0.713452 0.320633 0.932852 C\n0.213452 0.679367 0.567148 C\n0.286548 0.679367 0.067148 C\n0.786548 0.320633 0.432852 C\n0.684004 0.880487 0.749320 C\n0.184004 0.119513 0.750680 C\n0.315996 0.119513 0.250680 C\n0.815996 0.880487 0.249320 C\n0.669864 0.619647 0.132782 Cl\n0.169864 0.380353 0.367218 Cl\n0.330136 0.380353 0.867218 Cl\n0.830136 0.619647 0.632782 Cl\n0.614017 0.554606 0.604412 Cl\n0.114017 0.445394 0.895588 Cl\n0.385983 0.445394 0.395588 Cl\n0.885983 0.554606 0.104412 Cl\n0.559118 0.540401 0.933647 O\n0.059118 0.459599 0.566353 O\n0.440882 0.459599 0.066353 O\n0.940882 0.540401 0.433647 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Sn",
"density": 2.0043552639893303,
"density_atomic": 0.06593102166067953,
"volume": 1274.0588251811755,
"volume_molar": 9.134001883049134,
"formula_full": "Sn8 H48 C16 Cl8 O4",
"formula_reduced": "Sn2H12C4Cl2O",
"formula_anonymous": "AB2C2D4E12",
"energy": -414.54471702,
"energy_per_atom": -4.935056155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.88471702,
"band_gap": 3.8473,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.737000Z",
"spacegroup": 14
},
{
"id": "mp-772206",
"created_at": "2022-09-04T14:39:13.637500Z",
"structure_string": "Hg4 W4 O14\n1.0\n7.279047 0.257891 0.029058\n3.163016 6.700550 0.050135\n3.450230 2.480612 7.309760\nHg W O\n4 4 14\ndirect\n0.174957 0.321478 0.373708 Hg\n0.372588 0.176303 0.621163 Hg\n0.627412 0.823697 0.378837 Hg\n0.825043 0.678522 0.626292 Hg\n0.325916 0.858539 0.117783 W\n0.164710 0.646795 0.874666 W\n0.835290 0.353205 0.125334 W\n0.674084 0.141461 0.882217 W\n0.102609 0.115567 0.051271 O\n0.025859 0.452821 0.154424 O\n0.465218 0.002165 0.161775 O\n0.180002 0.755173 0.345019 O\n0.710828 0.281587 0.007670 O\n0.238029 0.810818 0.645982 O\n0.597156 0.605391 0.143110 O\n0.402844 0.394609 0.856890 O\n0.761971 0.189182 0.354018 O\n0.289172 0.718413 0.992330 O\n0.819998 0.244827 0.654981 O\n0.534782 0.997835 0.838225 O\n0.974141 0.547179 0.845576 O\n0.897391 0.884433 0.948729 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"W",
"O"
],
"chemical_system": "Hg-O-W",
"density": 8.376056721184753,
"density_atomic": 0.06299098202766593,
"volume": 349.25634260373175,
"volume_molar": 9.560322074920263,
"formula_full": "Hg4 W4 O14",
"formula_reduced": "Hg2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -159.96209492,
"energy_per_atom": -7.271004314545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.59209492,
"band_gap": 2.0519,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.937000Z",
"spacegroup": 2
},
{
"id": "mp-17165",
"created_at": "2022-09-04T14:39:07.160298Z",
"structure_string": "Cs4 Na2 Cr2 C12 N12\n1.0\n8.028681 0.000000 0.000000\n0.000000 7.697625 0.000000\n0.000000 7.673327 11.117054\nCs Na Cr C N\n4 2 2 12 12\ndirect\n0.555472 0.736465 0.249657 Cs\n0.055472 0.263535 0.250343 Cs\n0.444528 0.263535 0.750343 Cs\n0.944528 0.736465 0.749657 Cs\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.144073 0.240877 0.974863 C\n0.355927 0.240877 0.474863 C\n0.855927 0.759123 0.025137 C\n0.644073 0.759123 0.525137 C\n0.289875 0.826820 0.529656 C\n0.789875 0.173180 0.970344 C\n0.710125 0.173180 0.470344 C\n0.210125 0.826820 0.029656 C\n0.012588 0.125814 0.820446 C\n0.512588 0.874186 0.679554 C\n0.987412 0.874186 0.179554 C\n0.487412 0.125814 0.320446 C\n0.022043 0.199003 0.716926 N\n0.522043 0.800997 0.783074 N\n0.977957 0.800997 0.283074 N\n0.477957 0.199003 0.216926 N\n0.169363 0.725860 0.547654 N\n0.330637 0.725860 0.047654 N\n0.830637 0.274140 0.452346 N\n0.669363 0.274140 0.952346 N\n0.228515 0.378659 0.960144 N\n0.728515 0.621341 0.539856 N\n0.771485 0.621341 0.039856 N\n0.271485 0.378659 0.460144 N\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"Na",
"Cr",
"C",
"N"
],
"chemical_system": "C-Cr-Cs-N-Na",
"density": 2.401919496027178,
"density_atomic": 0.046575691386210774,
"volume": 687.0536764479236,
"volume_molar": 12.929793591390291,
"formula_full": "Cs4 Na2 Cr2 C12 N12",
"formula_reduced": "Cs2NaCr(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -245.02497725,
"energy_per_atom": -7.6570305390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.69297725,
"band_gap": 1.8425,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9960148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.889000Z",
"spacegroup": 14
},
{
"id": "mp-558512",
"created_at": "2022-09-04T14:39:13.728105Z",
"structure_string": "Na24 La8 V16 O64\n1.0\n5.711836 0.000000 0.000000\n0.000000 14.311064 0.000000\n0.000000 0.000000 20.000664\nNa La V O\n24 8 16 64\ndirect\n0.973916 0.784271 0.919983 Na\n0.455572 0.532336 0.814880 Na\n0.547997 0.703281 0.662083 Na\n0.026084 0.284271 0.919983 Na\n0.544428 0.032336 0.814880 Na\n0.547997 0.796719 0.162083 Na\n0.983057 0.364474 0.250866 Na\n0.510371 0.614605 0.479852 Na\n0.035439 0.953180 0.070284 Na\n0.964561 0.046820 0.570284 Na\n0.452003 0.296719 0.162083 Na\n0.510371 0.885395 0.979852 Na\n0.452003 0.203281 0.662083 Na\n0.489629 0.114605 0.479852 Na\n0.035439 0.546820 0.570284 Na\n0.455572 0.967664 0.314880 Na\n0.964561 0.453180 0.070284 Na\n0.544428 0.467664 0.314880 Na\n0.016943 0.635526 0.750866 Na\n0.026084 0.215729 0.419983 Na\n0.016943 0.864474 0.250866 Na\n0.973916 0.715729 0.419983 Na\n0.489629 0.385395 0.979852 Na\n0.983057 0.135526 0.750866 Na\n0.925205 0.388314 0.730879 La\n0.074795 0.611686 0.230879 La\n0.563612 0.138248 0.998352 La\n0.436388 0.638248 0.998352 La\n0.563612 0.361752 0.498352 La\n0.074795 0.888314 0.730879 La\n0.436388 0.861752 0.498352 La\n0.925205 0.111686 0.230879 La\n0.474462 0.022564 0.150567 V\n0.015368 0.227244 0.079269 V\n0.962909 0.526041 0.906479 V\n0.037091 0.026041 0.906479 V\n0.015368 0.272756 0.579269 V\n0.525538 0.522564 0.150567 V\n0.545777 0.724884 0.323096 V\n0.984632 0.772756 0.579269 V\n0.525538 0.977436 0.650567 V\n0.984632 0.727244 0.079269 V\n0.962909 0.973959 0.406479 V\n0.037091 0.473959 0.406479 V\n0.454223 0.275116 0.823096 V\n0.454223 0.224884 0.323096 V\n0.545777 0.775116 0.823096 V\n0.474462 0.477436 0.650567 V\n0.303525 0.037039 0.692202 O\n0.531588 0.752694 0.909001 O\n0.796295 0.003795 0.686637 O\n0.544755 0.360919 0.658823 O\n0.600334 0.120224 0.306960 O\n0.468412 0.252694 0.909001 O\n0.984123 0.002318 0.821942 O\n0.105922 0.630883 0.924323 O\n0.544755 0.139081 0.158823 O\n0.909488 0.941051 0.955801 O\n0.468412 0.247306 0.409001 O\n0.015877 0.502318 0.821942 O\n0.154721 0.284539 0.802203 O\n0.465587 0.994871 0.065267 O\n0.289297 0.252945 0.044843 O\n0.339835 0.035843 0.923203 O\n0.090512 0.441051 0.955801 O\n0.303525 0.462961 0.192202 O\n0.015877 0.997682 0.321942 O\n0.289297 0.247055 0.544843 O\n0.944040 0.389376 0.573146 O\n0.845279 0.784539 0.802203 O\n0.796295 0.496205 0.186637 O\n0.982616 0.757448 0.163922 O\n0.660165 0.535843 0.923203 O\n0.798047 0.214021 0.534786 O\n0.090512 0.058949 0.455801 O\n0.534413 0.494871 0.065267 O\n0.710703 0.752945 0.044843 O\n0.455245 0.639081 0.158823 O\n0.600334 0.379776 0.806960 O\n0.201953 0.785979 0.034786 O\n0.055960 0.610624 0.073146 O\n0.055960 0.889376 0.573146 O\n0.339835 0.464157 0.423203 O\n0.534413 0.005129 0.565267 O\n0.894078 0.369117 0.424323 O\n0.982616 0.742552 0.663922 O\n0.203705 0.503795 0.686637 O\n0.660165 0.964157 0.423203 O\n0.586598 0.310995 0.276152 O\n0.696475 0.962961 0.192202 O\n0.399666 0.879776 0.806960 O\n0.465587 0.505129 0.565267 O\n0.798047 0.285979 0.034786 O\n0.531588 0.747306 0.409001 O\n0.894078 0.130883 0.924323 O\n0.455245 0.860919 0.658823 O\n0.203705 0.996205 0.186637 O\n0.909488 0.558949 0.455801 O\n0.017384 0.242552 0.663922 O\n0.413402 0.810995 0.276152 O\n0.586598 0.189005 0.776152 O\n0.696475 0.537039 0.692202 O\n0.413402 0.689005 0.776152 O\n0.201953 0.714021 0.534786 O\n0.944040 0.110624 0.073146 O\n0.984123 0.497682 0.321942 O\n0.154721 0.215461 0.302203 O\n0.399666 0.620224 0.306960 O\n0.017384 0.257448 0.163922 O\n0.710703 0.747055 0.544843 O\n0.105922 0.869117 0.424323 O\n0.845279 0.715461 0.302203 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"La",
"V",
"O"
],
"chemical_system": "La-Na-O-V",
"density": 3.5569366165387555,
"density_atomic": 0.06850558122804278,
"volume": 1634.9032880572477,
"volume_molar": 8.790730115774618,
"formula_full": "Na24 La8 V16 O64",
"formula_reduced": "Na3LaV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -834.36056235,
"energy_per_atom": -7.449647878125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -763.19256235,
"band_gap": 3.6404,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0330064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.583000Z",
"spacegroup": 29
},
{
"id": "mp-1100360",
"created_at": "2022-09-04T14:39:13.731883Z",
"structure_string": "Ca2 Sn4 S10\n1.0\n7.093821 0.000000 0.000000\n-1.945698 6.885928 0.000000\n-2.178579 -3.031391 8.278024\nCa Sn S\n2 4 10\ndirect\n0.653687 0.336754 0.257227 Ca\n0.346313 0.663246 0.742773 Ca\n0.321561 0.678016 0.249441 Sn\n0.678439 0.321984 0.750559 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.905497 0.094300 0.251415 S\n0.094503 0.905700 0.748585 S\n0.665269 0.090807 0.904312 S\n0.334731 0.909193 0.095688 S\n0.277791 0.357516 0.047565 S\n0.722209 0.642484 0.952435 S\n0.636538 0.733749 0.461657 S\n0.363462 0.266251 0.538343 S\n0.921809 0.339452 0.603650 S\n0.078191 0.660548 0.396350 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.5959055945594955,
"density_atomic": 0.03956859216184128,
"volume": 404.3611138490265,
"volume_molar": 15.219497159182643,
"formula_full": "Ca2 Sn4 S10",
"formula_reduced": "CaSn2S5",
"formula_anonymous": "AB2C5",
"energy": -78.05773291,
"energy_per_atom": -4.878608306875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.02773291,
"band_gap": 0.8349999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.329000Z",
"spacegroup": 2
},
{
"id": "mp-1215142",
"created_at": "2022-09-04T14:39:06.314981Z",
"structure_string": "Ag4 B4 H4 C48 N36 F72\n1.0\n8.558653 0.000000 0.000000\n0.000000 13.752196 0.000000\n0.000000 0.000000 18.983718\nAg B H C N F\n4 4 4 48 36 72\ndirect\n0.451131 0.137100 0.284748 Ag\n0.048869 0.862900 0.784748 Ag\n0.548869 0.637100 0.215252 Ag\n0.951131 0.362900 0.715252 Ag\n0.698216 0.462921 0.100167 B\n0.801784 0.537079 0.600167 B\n0.301784 0.962921 0.399833 B\n0.198216 0.037079 0.899833 B\n0.748515 0.405321 0.059050 H\n0.751485 0.594679 0.559050 H\n0.251485 0.905321 0.440950 H\n0.248515 0.094679 0.940950 H\n0.593738 0.232821 0.108273 C\n0.906262 0.767179 0.608273 C\n0.406262 0.732821 0.391727 C\n0.093738 0.267179 0.891727 C\n0.198488 0.277692 0.548840 C\n0.301512 0.722308 0.048840 C\n0.801512 0.777692 0.951160 C\n0.698488 0.222308 0.451160 C\n0.392490 0.396187 0.321363 C\n0.107510 0.603813 0.821363 C\n0.607510 0.896187 0.178637 C\n0.892490 0.103813 0.678637 C\n0.481184 0.378391 0.254032 C\n0.018816 0.621609 0.754032 C\n0.518816 0.878391 0.245968 C\n0.981184 0.121609 0.745968 C\n0.573600 0.309368 0.164828 C\n0.926400 0.690632 0.664828 C\n0.426400 0.809368 0.335172 C\n0.073600 0.190632 0.835172 C\n0.080810 0.433526 0.083207 C\n0.419190 0.566474 0.583207 C\n0.919190 0.933526 0.416793 C\n0.580810 0.066474 0.916793 C\n0.995604 0.506947 0.128247 C\n0.504396 0.493053 0.628247 C\n0.004396 0.006947 0.371753 C\n0.495604 0.993053 0.871753 C\n0.454364 0.033376 0.509991 C\n0.045636 0.966624 0.009991 C\n0.545636 0.533376 0.990009 C\n0.954364 0.466624 0.490009 C\n0.041232 0.122502 0.303164 C\n0.458768 0.877498 0.803164 C\n0.958768 0.622502 0.196836 C\n0.541232 0.377498 0.696836 C\n0.083356 0.358675 0.539491 C\n0.416644 0.641325 0.039491 C\n0.916644 0.858675 0.960509 C\n0.583356 0.141325 0.460509 C\n0.107963 0.033013 0.066868 C\n0.392037 0.966987 0.566868 C\n0.892037 0.533013 0.433132 C\n0.607963 0.466987 0.933132 C\n0.009163 0.206635 0.254805 C\n0.490837 0.793365 0.754805 C\n0.990837 0.706635 0.245195 C\n0.509163 0.293365 0.745195 C\n0.497464 0.289155 0.224560 N\n0.002536 0.710845 0.724560 N\n0.502536 0.789155 0.275440 N\n0.997464 0.210845 0.775440 N\n0.413669 0.032713 0.440389 N\n0.086331 0.967287 0.940389 N\n0.586331 0.532713 0.059611 N\n0.913669 0.467287 0.559611 N\n0.498933 0.103722 0.408374 N\n0.001067 0.896278 0.908374 N\n0.501067 0.603722 0.091626 N\n0.998933 0.396278 0.591626 N\n0.162221 0.019075 0.365621 N\n0.337779 0.980925 0.865621 N\n0.837779 0.519075 0.134379 N\n0.662221 0.480925 0.634379 N\n0.060571 0.399661 0.475807 N\n0.439429 0.600339 0.975808 N\n0.939429 0.899661 0.024192 N\n0.560571 0.100339 0.524192 N\n0.184898 0.094642 0.320451 N\n0.315102 0.905358 0.820451 N\n0.815102 0.594642 0.179549 N\n0.684898 0.405358 0.679549 N\n0.074463 0.570640 0.166652 N\n0.425537 0.429360 0.666652 N\n0.925537 0.070640 0.333348 N\n0.574463 0.929360 0.833348 N\n0.605023 0.405827 0.159106 N\n0.894977 0.594173 0.659106 N\n0.394977 0.905827 0.340894 N\n0.105023 0.094173 0.840894 N\n0.543880 0.450418 0.217058 N\n0.956120 0.549582 0.717058 N\n0.456120 0.950418 0.282942 N\n0.043880 0.049582 0.782942 N\n0.057802 0.126165 0.057687 F\n0.442198 0.873835 0.557687 F\n0.942198 0.626165 0.442313 F\n0.557802 0.373835 0.942313 F\n0.234720 0.432913 0.101104 F\n0.265280 0.567087 0.601104 F\n0.765280 0.932913 0.398896 F\n0.734720 0.067087 0.898896 F\n0.483950 0.246355 0.057190 F\n0.016050 0.753645 0.557191 F\n0.516050 0.746355 0.442810 F\n0.983950 0.253645 0.942809 F\n0.071885 0.456295 0.013548 F\n0.428115 0.543705 0.513548 F\n0.928115 0.956295 0.486452 F\n0.571885 0.043705 0.986452 F\n0.332957 0.311816 0.347300 F\n0.167043 0.688184 0.847300 F\n0.667043 0.811816 0.152700 F\n0.832957 0.188184 0.652700 F\n0.023533 0.789613 0.208711 F\n0.476467 0.210387 0.708711 F\n0.976467 0.289613 0.291289 F\n0.523533 0.710387 0.791289 F\n0.570293 0.143282 0.136369 F\n0.929707 0.856718 0.636369 F\n0.429707 0.643282 0.363631 F\n0.070293 0.356718 0.863631 F\n0.115831 0.688064 0.287314 F\n0.384169 0.311936 0.787314 F\n0.884169 0.188064 0.212686 F\n0.615831 0.811936 0.712686 F\n0.485537 0.435529 0.371575 F\n0.014463 0.564471 0.871575 F\n0.514463 0.935529 0.128425 F\n0.985537 0.064471 0.628425 F\n0.194567 0.242432 0.615628 F\n0.305433 0.757568 0.115628 F\n0.805433 0.742432 0.884372 F\n0.694567 0.257568 0.384372 F\n0.346422 0.308631 0.534808 F\n0.153578 0.691369 0.034808 F\n0.653578 0.808631 0.965192 F\n0.846422 0.191369 0.465192 F\n0.169042 0.202647 0.503792 F\n0.330958 0.797353 0.003792 F\n0.830958 0.702647 0.996208 F\n0.669042 0.297353 0.496208 F\n0.134773 0.224971 0.213003 F\n0.365227 0.775029 0.713003 F\n0.865227 0.724971 0.286997 F\n0.634773 0.275029 0.786997 F\n0.735850 0.233296 0.077326 F\n0.764150 0.766704 0.577326 F\n0.264150 0.733296 0.422674 F\n0.235850 0.266704 0.922674 F\n0.266875 0.034458 0.068123 F\n0.233125 0.965542 0.568123 F\n0.733125 0.534458 0.431877 F\n0.766875 0.465542 0.931877 F\n0.057974 0.002694 0.130861 F\n0.442026 0.997306 0.630861 F\n0.942026 0.502694 0.369139 F\n0.557974 0.497306 0.869139 F\n0.272049 0.458164 0.309171 F\n0.227951 0.541836 0.809171 F\n0.727951 0.958164 0.190829 F\n0.772049 0.041836 0.690829 F\n0.025585 0.341811 0.091787 F\n0.474415 0.658189 0.591787 F\n0.974415 0.841811 0.408213 F\n0.525585 0.158189 0.908213 F\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Ag",
"B",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-B-C-F-H-N",
"density": 2.1755581579249177,
"density_atomic": 0.07518834675377777,
"volume": 2234.3888016337983,
"volume_molar": 8.00940706905146,
"formula_full": "Ag4 B4 H4 C48 N36 F72",
"formula_reduced": "AgBHC12(NF2)9",
"formula_anonymous": "ABCD9E12F18",
"energy": -1126.3738404300002,
"energy_per_atom": -6.7046061930357155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1079.39784043,
"band_gap": 3.448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.152000Z",
"spacegroup": 19
},
{
"id": "mp-1195328",
"created_at": "2022-09-04T14:39:13.775626Z",
"structure_string": "H20 S8 N4 O28\n1.0\n11.187514 0.000000 0.000000\n0.000000 7.456825 0.000000\n0.000000 2.492404 8.247003\nH S N O\n20 8 4 28\ndirect\n0.044155 0.895796 0.287207 H\n0.544155 0.104204 0.212793 H\n0.955845 0.104204 0.712793 H\n0.455845 0.895796 0.787207 H\n0.256938 0.419558 0.080440 H\n0.756938 0.580442 0.419560 H\n0.743062 0.580442 0.919560 H\n0.243062 0.419558 0.580440 H\n0.144617 0.418613 0.948637 H\n0.644617 0.581387 0.551363 H\n0.855383 0.581387 0.051363 H\n0.355383 0.418613 0.448637 H\n0.252776 0.258273 0.977820 H\n0.752776 0.741727 0.522180 H\n0.747224 0.741727 0.022180 H\n0.247224 0.258273 0.477820 H\n0.154322 0.247148 0.127009 H\n0.654322 0.752852 0.372991 H\n0.845678 0.752852 0.872991 H\n0.345678 0.247148 0.627009 H\n0.899473 0.086736 0.174882 S\n0.399473 0.913264 0.325118 S\n0.100527 0.913264 0.825118 S\n0.600527 0.086736 0.674882 S\n0.943608 0.315524 0.393101 S\n0.443608 0.684476 0.106899 S\n0.056392 0.684476 0.606899 S\n0.556392 0.315524 0.893101 S\n0.201808 0.336134 0.033785 N\n0.701808 0.663866 0.466215 N\n0.798192 0.663866 0.966215 N\n0.298192 0.336134 0.533785 N\n0.814638 0.942134 0.176052 O\n0.314638 0.057866 0.323948 O\n0.185362 0.057866 0.823948 O\n0.685362 0.942134 0.676052 O\n0.900595 0.259629 0.046819 O\n0.400595 0.740371 0.453181 O\n0.099405 0.740371 0.953181 O\n0.599405 0.259629 0.546819 O\n0.029940 0.009467 0.186956 O\n0.529940 0.990533 0.313044 O\n0.970060 0.990533 0.813044 O\n0.470060 0.009467 0.686956 O\n0.067992 0.309181 0.349553 O\n0.567992 0.690819 0.150447 O\n0.932008 0.690819 0.650447 O\n0.432008 0.309181 0.849553 O\n0.875506 0.476704 0.299462 O\n0.375506 0.523296 0.200538 O\n0.124494 0.523296 0.700538 O\n0.624494 0.476704 0.799462 O\n0.916549 0.264783 0.566044 O\n0.416549 0.735217 0.933956 O\n0.083451 0.735217 0.433956 O\n0.583451 0.264783 0.066044 O\n0.878188 0.125667 0.347594 O\n0.378188 0.874333 0.152406 O\n0.121812 0.874333 0.652406 O\n0.621812 0.125667 0.847594 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.88427094304582,
"density_atomic": 0.0872102547359814,
"volume": 687.9924864529156,
"volume_molar": 6.905312658736419,
"formula_full": "H20 S8 N4 O28",
"formula_reduced": "H5S2NO7",
"formula_anonymous": "AB2C5D7",
"energy": -354.67565468,
"energy_per_atom": -5.911260911333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.99565468,
"band_gap": 5.2538,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.687000Z",
"spacegroup": 14
},
{
"id": "mp-1224534",
"created_at": "2022-09-04T14:39:13.861159Z",
"structure_string": "K8 Ba2 Ti12 S40 O2\n1.0\n0.000000 7.822575 16.421830\n5.668224 0.000000 16.421830\n5.668224 7.822575 0.000000\nK Ba Ti S O\n8 2 12 40 2\ndirect\n0.294168 0.294168 0.705832 K\n0.955652 0.955652 0.044348 K\n0.205652 0.205652 0.294348 K\n0.544168 0.544168 0.955832 K\n0.125422 0.125422 0.874578 K\n0.375422 0.375422 0.124578 K\n0.457190 0.457190 0.542810 K\n0.707190 0.707190 0.792810 K\n0.792236 0.792236 0.207764 Ba\n0.042236 0.042236 0.457764 Ba\n0.772666 0.477480 0.523589 Ti\n0.477480 0.772666 0.226265 Ti\n0.726411 0.023735 0.477334 Ti\n0.023735 0.726411 0.772520 Ti\n0.530651 0.818306 0.467781 Ti\n0.433250 0.717237 0.569042 Ti\n0.717237 0.433250 0.280471 Ti\n0.818306 0.530651 0.183262 Ti\n0.969529 0.680958 0.532763 Ti\n0.066738 0.782219 0.431694 Ti\n0.782219 0.066738 0.719349 Ti\n0.680958 0.969529 0.816750 Ti\n0.304523 0.950461 0.467737 S\n0.524486 0.719738 0.698942 S\n0.719738 0.524486 0.056834 S\n0.950461 0.304523 0.277280 S\n0.193166 0.551058 0.530262 S\n0.972720 0.782263 0.299539 S\n0.782263 0.972720 0.945477 S\n0.551058 0.193166 0.725514 S\n0.447088 0.023878 0.450868 S\n0.328129 0.700862 0.769815 S\n0.700862 0.328129 0.201194 S\n0.023878 0.447088 0.078166 S\n0.048806 0.480185 0.549138 S\n0.171834 0.799132 0.226122 S\n0.799132 0.171834 0.802912 S\n0.480185 0.048806 0.921871 S\n0.940222 0.372845 0.629265 S\n0.305980 0.880784 0.121080 S\n0.880784 0.305980 0.692155 S\n0.372845 0.940222 0.057669 S\n0.557845 0.128920 0.369216 S\n0.192331 0.620735 0.877155 S\n0.620735 0.192331 0.309778 S\n0.128920 0.557845 0.944020 S\n0.606466 0.793678 0.182456 S\n0.670368 0.430864 0.543721 S\n0.430864 0.670368 0.355047 S\n0.793678 0.606466 0.417400 S\n0.894953 0.706279 0.819136 S\n0.832600 0.067544 0.456322 S\n0.067544 0.832600 0.643534 S\n0.706279 0.894953 0.579632 S\n0.419099 0.987551 0.665569 S\n0.175505 0.918038 0.741498 S\n0.918038 0.175505 0.164959 S\n0.987551 0.419099 0.927780 S\n0.085041 0.508502 0.331962 S\n0.322220 0.584431 0.262449 S\n0.584431 0.322220 0.830901 S\n0.508502 0.085041 0.074495 S\n0.625176 0.625176 0.374824 O\n0.875176 0.875176 0.624824 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"K",
"Ba",
"Ti",
"S",
"O"
],
"chemical_system": "Ba-K-O-S-Ti",
"density": 2.8237690962648574,
"density_atomic": 0.04394724815608857,
"volume": 1456.2914103902378,
"volume_molar": 13.703112282732716,
"formula_full": "K8 Ba2 Ti12 S40 O2",
"formula_reduced": "K4BaTi6S20O",
"formula_anonymous": "ABC4D6E20",
"energy": -383.27119292,
"energy_per_atom": -5.988612389375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.77719292,
"band_gap": 1.1155,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.703000Z",
"spacegroup": 43
},
{
"id": "mp-647549",
"created_at": "2022-09-04T14:39:27.741449Z",
"structure_string": "C16 Se16 Cl48 F48\n1.0\n7.739865 0.000000 0.000000\n0.000000 19.530119 0.000000\n0.000000 0.000000 19.690189\nC Se Cl F\n16 16 48 48\ndirect\n0.821233 0.923067 0.403316 C\n0.321233 0.576933 0.596684 C\n0.595348 0.697387 0.410544 C\n0.321233 0.923067 0.096684 C\n0.678767 0.423067 0.403316 C\n0.178767 0.423067 0.096684 C\n0.678767 0.076933 0.903316 C\n0.095348 0.697387 0.089456 C\n0.821233 0.576933 0.903316 C\n0.904652 0.197387 0.410544 C\n0.904652 0.302613 0.910544 C\n0.404652 0.302613 0.589456 C\n0.404652 0.197387 0.089456 C\n0.095348 0.802613 0.589456 C\n0.595348 0.802613 0.910544 C\n0.178767 0.076933 0.596684 C\n0.907849 0.433603 0.341805 Se\n0.407849 0.066397 0.658195 Se\n0.910258 0.742731 0.157371 Se\n0.089742 0.242731 0.342629 Se\n0.089742 0.257269 0.842629 Se\n0.589742 0.257269 0.657371 Se\n0.092151 0.566397 0.658195 Se\n0.910258 0.757269 0.657371 Se\n0.410258 0.742731 0.342629 Se\n0.407849 0.433603 0.158195 Se\n0.592151 0.566397 0.841805 Se\n0.907849 0.066397 0.841805 Se\n0.589742 0.242731 0.157371 Se\n0.092151 0.933603 0.158195 Se\n0.592151 0.933603 0.341805 Se\n0.410258 0.757269 0.842629 Se\n0.943357 0.659221 0.233018 Cl\n0.515563 0.472704 0.900655 Cl\n0.515563 0.027296 0.400655 Cl\n0.753026 0.489924 0.260675 Cl\n0.753026 0.010076 0.760675 Cl\n0.443357 0.659221 0.266982 Cl\n0.246974 0.989924 0.239325 Cl\n0.484437 0.527296 0.099345 Cl\n0.246974 0.510076 0.739325 Cl\n0.015563 0.027296 0.099345 Cl\n0.855444 0.316480 0.277844 Cl\n0.015563 0.472704 0.599345 Cl\n0.056643 0.340779 0.766982 Cl\n0.984437 0.527296 0.400655 Cl\n0.304665 0.192862 0.401307 Cl\n0.253026 0.010076 0.739325 Cl\n0.195335 0.692862 0.401307 Cl\n0.084022 0.355733 0.422121 Cl\n0.943357 0.840779 0.733018 Cl\n0.355444 0.183520 0.722156 Cl\n0.415978 0.644267 0.922121 Cl\n0.695335 0.807138 0.598693 Cl\n0.746974 0.989924 0.260675 Cl\n0.443357 0.840779 0.766982 Cl\n0.804665 0.307138 0.598693 Cl\n0.144556 0.816480 0.222156 Cl\n0.484437 0.972704 0.599345 Cl\n0.144556 0.683520 0.722156 Cl\n0.804665 0.192862 0.098693 Cl\n0.195335 0.807138 0.901307 Cl\n0.304665 0.307138 0.901307 Cl\n0.056643 0.159221 0.266982 Cl\n0.253026 0.489924 0.239325 Cl\n0.415978 0.855733 0.422121 Cl\n0.915978 0.644267 0.577879 Cl\n0.644556 0.683520 0.777844 Cl\n0.355444 0.316480 0.222156 Cl\n0.984437 0.972704 0.900655 Cl\n0.556643 0.159221 0.233018 Cl\n0.084022 0.144267 0.922121 Cl\n0.644556 0.816480 0.277844 Cl\n0.584022 0.355733 0.077879 Cl\n0.915978 0.855733 0.077879 Cl\n0.746974 0.510076 0.760675 Cl\n0.584022 0.144267 0.577879 Cl\n0.695335 0.692862 0.098693 Cl\n0.556643 0.340779 0.733018 Cl\n0.855444 0.183520 0.777844 Cl\n0.774829 0.590817 0.967264 F\n0.745810 0.216909 0.392696 F\n0.225171 0.090817 0.532736 F\n0.745810 0.283091 0.892696 F\n0.418784 0.872730 0.121753 F\n0.581216 0.127270 0.878247 F\n0.418177 0.129190 0.093303 F\n0.591204 0.017931 0.901743 F\n0.908796 0.517931 0.901743 F\n0.774829 0.909183 0.467264 F\n0.581216 0.372730 0.378247 F\n0.418177 0.370810 0.593303 F\n0.440197 0.217655 0.026148 F\n0.081216 0.127270 0.621753 F\n0.059803 0.782345 0.526148 F\n0.918177 0.370810 0.906697 F\n0.559803 0.782345 0.973852 F\n0.440197 0.282345 0.526148 F\n0.245810 0.216909 0.107304 F\n0.754190 0.716909 0.392696 F\n0.559803 0.717655 0.473852 F\n0.918784 0.872730 0.378247 F\n0.725171 0.409183 0.467264 F\n0.254190 0.716909 0.107304 F\n0.754190 0.783091 0.892696 F\n0.408796 0.982069 0.098257 F\n0.940197 0.282345 0.973852 F\n0.918177 0.129190 0.406697 F\n0.408796 0.517931 0.598257 F\n0.081823 0.870810 0.593303 F\n0.091204 0.017931 0.598257 F\n0.908796 0.982069 0.401743 F\n0.274829 0.590817 0.532736 F\n0.091204 0.482069 0.098257 F\n0.274829 0.909183 0.032736 F\n0.254190 0.783091 0.607304 F\n0.940197 0.217655 0.473852 F\n0.245810 0.283091 0.607304 F\n0.581823 0.629190 0.406697 F\n0.418784 0.627270 0.621753 F\n0.081823 0.629190 0.093303 F\n0.225171 0.409183 0.032736 F\n0.059803 0.717655 0.026148 F\n0.581823 0.870810 0.906697 F\n0.081216 0.372730 0.121753 F\n0.918784 0.627270 0.878247 F\n0.591204 0.482069 0.401743 F\n0.725171 0.090817 0.967264 F\n",
"nsites": 128,
"nelements": 4,
"elements": [
"C",
"Se",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-Se",
"density": 2.270229793533992,
"density_atomic": 0.043005282967947436,
"volume": 2976.3785090171496,
"volume_molar": 14.003258075265784,
"formula_full": "C16 Se16 Cl48 F48",
"formula_reduced": "CSe(ClF)3",
"formula_anonymous": "ABC3D3",
"energy": -550.53575814,
"energy_per_atom": -4.30106061046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.88775814,
"band_gap": 2.806,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0800394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.207000Z",
"spacegroup": 61
}
]
}