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=-spacegroup&page=11563",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11561",
"results": [
{
"id": "mp-1228802",
"created_at": "2022-09-04T14:45:58.573959Z",
"structure_string": "Ba2 Li3 Y3 W8 O32\n1.0\n5.259666 0.000000 0.000000\n2.594550 6.437808 0.000000\n0.798167 0.209383 19.373077\nBa Li Y W O\n2 3 3 8 32\ndirect\n0.466751 0.068666 0.764570 Ba\n0.531761 0.932115 0.239052 Ba\n0.194517 0.637062 0.757800 Li\n0.808522 0.359846 0.243226 Li\n0.350907 0.290722 0.963325 Li\n0.358082 0.289822 0.533184 Y\n0.653081 0.705565 0.028610 Y\n0.641463 0.710330 0.468225 Y\n0.075020 0.880516 0.906817 W\n0.041599 0.873903 0.595582 W\n0.924611 0.120956 0.091009 W\n0.958422 0.124653 0.404979 W\n0.759523 0.483113 0.851871 W\n0.758830 0.489845 0.650318 W\n0.243497 0.512404 0.149018 W\n0.242243 0.509950 0.350626 W\n0.776183 0.955663 0.966715 O\n0.274030 0.958955 0.536946 O\n0.233163 0.027384 0.036176 O\n0.725432 0.039695 0.462680 O\n0.477092 0.712296 0.820924 O\n0.791845 0.734858 0.669728 O\n0.517370 0.281913 0.180225 O\n0.208184 0.266971 0.329388 O\n0.910036 0.532705 0.930255 O\n0.568237 0.523886 0.567935 O\n0.080411 0.480707 0.071641 O\n0.434449 0.475426 0.432415 O\n0.009964 0.417598 0.778372 O\n0.556433 0.408915 0.711934 O\n0.986266 0.584937 0.220371 O\n0.440245 0.590284 0.287422 O\n0.173263 0.101443 0.890977 O\n0.723089 0.099238 0.602979 O\n0.806221 0.904261 0.107302 O\n0.278068 0.900242 0.396326 O\n0.345839 0.673072 0.954068 O\n0.011987 0.659154 0.542108 O\n0.667980 0.347199 0.048866 O\n0.990586 0.339706 0.457389 O\n0.943394 0.831937 0.825479 O\n0.225289 0.827777 0.674129 O\n0.052390 0.165733 0.173331 O\n0.776713 0.172075 0.325904 O\n0.602008 0.294246 0.864785 O\n0.103686 0.298924 0.631699 O\n0.405423 0.703085 0.135133 O\n0.895896 0.700246 0.368185 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Y",
"W",
"O"
],
"chemical_system": "Ba-Li-O-W-Y",
"density": 6.442052123168858,
"density_atomic": 0.07317225616976936,
"volume": 655.9863329707044,
"volume_molar": 8.230087570387106,
"formula_full": "Ba2 Li3 Y3 W8 O32",
"formula_reduced": "Ba2Li3Y3(WO4)8",
"formula_anonymous": "A2B3C3D8E32",
"energy": -416.7302336,
"energy_per_atom": -8.681879866666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.2422336,
"band_gap": 2.8751000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.865000Z",
"spacegroup": 1
},
{
"id": "mp-775976",
"created_at": "2022-09-04T14:45:58.578549Z",
"structure_string": "Li9 Ni9 B9 O27\n1.0\n3.125229 0.000000 0.000000\n0.171625 14.082346 0.000000\n0.122965 7.026875 12.207486\nLi Ni B O\n9 9 9 27\ndirect\n0.493993 0.098254 0.126261 Li\n0.512522 0.107798 0.435502 Li\n0.446839 0.455708 0.108290 Li\n0.479564 0.128212 0.772360 Li\n0.546315 0.435741 0.455806 Li\n0.494407 0.441442 0.753604 Li\n0.521009 0.773616 0.098333 Li\n0.523769 0.804617 0.442316 Li\n0.489267 0.752603 0.805588 Li\n0.939629 0.250171 0.201615 Ni\n0.999456 0.200226 0.548260 Ni\n0.003802 0.212922 0.904383 Ni\n0.049177 0.547875 0.250351 Ni\n0.046097 0.581180 0.537316 Ni\n0.951568 0.535993 0.882592 Ni\n0.032363 0.881462 0.213317 Ni\n0.003704 0.882275 0.580548 Ni\n0.968208 0.904613 0.882237 Ni\n0.988269 0.004578 0.335643 B\n0.000805 0.333054 0.333175 B\n0.998216 0.335586 0.658950 B\n0.004608 0.658602 0.005336 B\n0.465092 0.330915 0.992447 B\n0.545965 0.675566 0.331869 B\n0.012401 0.665802 0.667516 B\n0.993839 0.999707 0.000044 B\n0.485269 0.991518 0.676493 B\n0.991613 0.029385 0.080220 O\n0.021610 0.008277 0.432067 O\n0.895408 0.099372 0.237109 O\n0.438110 0.316017 0.096642 O\n0.500823 0.095439 0.586756 O\n0.003608 0.220586 0.396911 O\n0.937384 0.381557 0.221903 O\n0.955032 0.079339 0.890721 O\n0.963264 0.558827 0.008857 O\n0.922146 0.236137 0.662934 O\n0.061510 0.396554 0.380986 O\n0.109922 0.662075 0.099685 O\n0.031586 0.337475 0.756120 O\n0.036402 0.431970 0.559255 O\n0.502954 0.241392 0.977282 O\n0.547746 0.585915 0.317207 O\n0.548598 0.660716 0.436642 O\n0.454766 0.435694 0.902722 O\n0.035642 0.890369 0.029284 O\n0.537555 0.780116 0.241858 O\n0.946231 0.561462 0.684128 O\n0.044535 0.682241 0.756132 O\n0.045362 0.753553 0.561655 O\n0.039566 0.905412 0.338049 O\n0.947402 0.755705 0.907233 O\n0.494067 0.901450 0.661737 O\n0.465187 0.977400 0.780836 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Ni",
"B",
"O"
],
"chemical_system": "B-Li-Ni-O",
"density": 3.4616334752252205,
"density_atomic": 0.10051032301157312,
"volume": 537.2582475312735,
"volume_molar": 5.991564427970836,
"formula_full": "Li9 Ni9 B9 O27",
"formula_reduced": "LiNiBO3",
"formula_anonymous": "ABCD3",
"energy": -378.61596313,
"energy_per_atom": -7.01140672462963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.19796313,
"band_gap": 1.8427999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0000102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.771000Z",
"spacegroup": 1
},
{
"id": "mp-780419",
"created_at": "2022-09-04T14:45:58.599056Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n5.269484 0.000000 0.000000\n-0.009217 5.944897 0.000000\n-2.411398 -0.309337 12.134511\nLi Mn B O\n5 6 6 18\ndirect\n0.896587 0.195747 0.478696 Li\n0.773178 0.469132 0.853448 Li\n0.234929 0.514818 0.149090 Li\n0.106323 0.799826 0.515974 Li\n0.559569 0.862946 0.814275 Li\n0.030288 0.041670 0.720139 Mn\n0.301724 0.286516 0.952510 Mn\n0.375133 0.362138 0.380876 Mn\n0.637844 0.622834 0.613649 Mn\n0.695032 0.707566 0.053282 Mn\n0.960848 0.971581 0.273065 Mn\n0.470679 0.133622 0.602413 B\n0.855968 0.198093 0.060234 B\n0.809334 0.478526 0.270869 B\n0.196743 0.530421 0.730922 B\n0.138562 0.798995 0.936746 B\n0.525632 0.863309 0.399908 B\n0.354965 0.015955 0.341397 O\n0.746791 0.037586 0.117065 O\n0.204534 0.116666 0.585221 O\n0.117712 0.222414 0.077452 O\n0.589593 0.283290 0.541483 O\n0.964379 0.330526 0.341481 O\n0.695502 0.343221 0.988728 O\n0.079878 0.381432 0.792748 O\n0.545486 0.480617 0.259498 O\n0.462670 0.548116 0.747718 O\n0.929469 0.624558 0.208474 O\n0.295555 0.657937 0.009303 O\n0.040324 0.667754 0.655199 O\n0.414180 0.694806 0.455505 O\n0.872483 0.782233 0.918083 O\n0.789871 0.885246 0.412888 O\n0.255887 0.952287 0.876465 O\n0.626768 0.994554 0.676773 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1329083627572705,
"density_atomic": 0.0920732217617621,
"volume": 380.1322396490253,
"volume_molar": 6.540599584515666,
"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -280.44911515,
"energy_per_atom": -8.012831861428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.07511515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.1745318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.106000Z",
"spacegroup": 1
},
{
"id": "mp-761117",
"created_at": "2022-09-04T14:45:58.610739Z",
"structure_string": "Na7 W13 O39\n1.0\n5.550389 0.000000 0.000000\n-2.759640 9.229770 0.000000\n-2.750087 -4.144169 15.387448\nNa W O\n7 13 39\ndirect\n0.845574 0.151570 0.536181 Na\n0.696245 0.309065 0.080570 Na\n0.461093 0.538204 0.384573 Na\n0.613676 0.383957 0.844294 Na\n0.228936 0.768947 0.689972 Na\n0.075395 0.923134 0.231117 Na\n0.309419 0.693245 0.924590 Na\n0.309266 0.191449 0.422434 W\n0.924447 0.575906 0.269356 W\n0.382931 0.113519 0.653441 W\n0.462291 0.038862 0.883740 W\n0.846751 0.656327 0.040515 W\n0.231108 0.271027 0.193359 W\n0.771390 0.732415 0.807641 W\n0.073240 0.419393 0.728247 W\n0.690669 0.808285 0.576383 W\n0.615477 0.881864 0.345005 W\n0.152976 0.344484 0.962185 W\n0.536612 0.964270 0.115074 W\n0.000502 0.500419 0.499662 W\n0.890212 0.109138 0.153614 O\n0.962147 0.042291 0.387893 O\n0.389856 0.110181 0.153629 O\n0.464108 0.040506 0.387095 O\n0.262234 0.226577 0.310090 O\n0.341302 0.152926 0.539397 O\n0.420249 0.076919 0.765490 O\n0.737077 0.275449 0.694095 O\n0.507931 0.000047 0.002460 O\n0.567014 0.414021 0.228879 O\n0.187736 0.306193 0.073659 O\n0.884506 0.616390 0.157209 O\n0.640925 0.342611 0.461957 O\n0.811660 0.201870 0.923067 O\n0.957570 0.540854 0.382558 O\n0.925738 0.579484 0.771521 O\n0.773482 0.739224 0.309644 O\n0.314834 0.195210 0.922044 O\n0.847634 0.650630 0.537884 O\n0.146914 0.344855 0.463103 O\n0.232642 0.275976 0.694816 O\n0.695400 0.806086 0.076912 O\n0.068306 0.418233 0.229150 O\n0.042579 0.464811 0.619255 O\n0.727292 0.766420 0.691429 O\n0.658690 0.847628 0.461410 O\n0.588802 0.927565 0.233012 O\n0.119565 0.392304 0.847332 O\n0.419988 0.583163 0.771819 O\n0.493386 0.494340 0.996570 O\n0.799729 0.689268 0.919391 O\n0.279368 0.739495 0.309383 O\n0.207199 0.808518 0.079856 O\n0.357232 0.653326 0.536481 O\n0.538386 0.955678 0.613007 O\n0.994990 0.500775 0.997768 O\n0.606308 0.883048 0.844293 O\n0.030440 0.952992 0.613309 O\n0.109336 0.877890 0.843484 O\n",
"nsites": 59,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 6.687872546352456,
"density_atomic": 0.07484643385898294,
"volume": 788.2807096883337,
"volume_molar": 8.045995579891255,
"formula_full": "Na7 W13 O39",
"formula_reduced": "Na7(WO3)13",
"formula_anonymous": "A7B13C39",
"energy": -499.76470436,
"energy_per_atom": -8.470588209491526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.27770436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7959211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.300000Z",
"spacegroup": 1
},
{
"id": "mp-720082",
"created_at": "2022-09-04T14:45:58.611176Z",
"structure_string": "K1 Cd6 H4 C12 Cl1 O26\n1.0\n9.360865 0.000000 0.000000\n4.610028 8.208270 0.000000\n4.590995 2.748818 8.895033\nK Cd H C Cl O\n1 6 4 12 1 26\ndirect\n0.993939 0.001552 0.000300 K\n0.276389 0.787144 0.271408 Cd\n0.800680 0.631022 0.270093 Cd\n0.642219 0.293475 0.275171 Cd\n0.349292 0.716833 0.731363 Cd\n0.213153 0.345916 0.720972 Cd\n0.696908 0.208242 0.727934 Cd\n0.858837 0.932902 0.302031 H\n0.945441 0.864552 0.299247 H\n0.142076 0.104934 0.701556 H\n0.061577 0.109036 0.699153 H\n0.572735 0.950405 0.045838 C\n0.424737 0.572653 0.040509 C\n0.559497 0.955749 0.435396 C\n0.977227 0.423546 0.025736 C\n0.036859 0.954749 0.570094 C\n0.049696 0.555735 0.432493 C\n0.942519 0.447886 0.563127 C\n0.955667 0.053195 0.437165 C\n0.045860 0.572962 0.953408 C\n0.444959 0.044198 0.561866 C\n0.564327 0.429634 0.964036 C\n0.428308 0.022734 0.971192 C\n0.455223 0.564036 0.498129 Cl\n0.455789 0.402430 0.638141 O\n0.304694 0.971461 0.038850 O\n0.987118 0.678943 0.022755 O\n0.052286 0.036629 0.309062 O\n0.558940 0.834779 0.172793 O\n0.430985 0.554749 0.168173 O\n0.035581 0.610198 0.301854 O\n0.195010 0.862169 0.539367 O\n0.672708 0.309533 0.030288 O\n0.865613 0.420431 0.153330 O\n0.589309 0.798291 0.471493 O\n0.390448 0.954237 0.692989 O\n0.144240 0.587278 0.466898 O\n0.845660 0.418116 0.530312 O\n0.615989 0.046725 0.305531 O\n0.409764 0.203431 0.525258 O\n0.160944 0.573184 0.826358 O\n0.317384 0.694379 0.974620 O\n0.796846 0.143768 0.467600 O\n0.959179 0.397908 0.691991 O\n0.556566 0.445887 0.837739 O\n0.445335 0.131951 0.842289 O\n0.943885 0.974032 0.698418 O\n0.034033 0.316634 0.957238 O\n0.691532 0.007723 0.976973 O\n0.603038 0.507043 0.361462 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"K",
"Cd",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-K-O",
"density": 3.190451732743901,
"density_atomic": 0.07315682100761514,
"volume": 683.4632685145699,
"volume_molar": 8.231824014568833,
"formula_full": "K1 Cd6 H4 C12 Cl1 O26",
"formula_reduced": "KCd6H4C12ClO26",
"formula_anonymous": "ABC4D6E12F26",
"energy": -329.12447379,
"energy_per_atom": -6.5824894758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.54647379,
"band_gap": 2.8157,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.166000Z",
"spacegroup": 1
},
{
"id": "mp-758747",
"created_at": "2022-09-04T14:45:58.760059Z",
"structure_string": "Li6 Ni11 O22\n1.0\n7.461838 0.000000 0.000000\n-3.120724 -6.973799 0.000000\n-2.721818 0.468152 -7.193480\nLi Ni O\n6 11 22\ndirect\n0.819270 0.456704 0.543653 Li\n0.635270 0.893592 0.106915 Li\n0.452378 0.360888 0.630665 Li\n0.361716 0.091566 0.909163 Li\n0.184400 0.561627 0.438377 Li\n0.000920 0.003089 0.002990 Li\n0.774373 0.318715 0.181219 Ni\n0.685151 0.049020 0.457294 Ni\n0.949217 0.859758 0.632239 Ni\n0.500295 0.500805 0.001436 Ni\n0.863266 0.592802 0.912364 Ni\n0.411037 0.225658 0.271994 Ni\n0.587754 0.771860 0.728304 Ni\n0.135063 0.405607 0.084934 Ni\n0.051583 0.141883 0.367181 Ni\n0.318441 0.954338 0.544525 Ni\n0.225138 0.680882 0.817029 Ni\n0.893577 0.165837 0.121833 O\n0.929948 0.294800 0.425677 O\n0.820403 0.988735 0.711192 O\n0.985480 0.465722 0.824465 O\n0.544790 0.095651 0.197458 O\n0.646090 0.445541 0.262273 O\n0.818743 0.922076 0.384580 O\n0.556875 0.190210 0.519446 O\n0.704754 0.618448 0.666705 O\n0.272890 0.252642 0.024089 O\n0.631784 0.366886 0.932601 O\n0.377449 0.643401 0.058795 O\n0.738621 0.739441 0.975051 O\n0.285540 0.356892 0.354336 O\n0.439152 0.808137 0.485148 O\n0.205597 0.103583 0.613998 O\n0.354003 0.551981 0.737432 O\n0.460429 0.903971 0.810800 O\n0.993340 0.544261 0.159544 O\n0.172707 0.009255 0.283922 O\n0.079588 0.719266 0.570626 O\n0.092064 0.815562 0.887216 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.6101930392312696,
"density_atomic": 0.1041862303090289,
"volume": 374.3296967777921,
"volume_molar": 5.780169550369186,
"formula_full": "Li6 Ni11 O22",
"formula_reduced": "Li6(NiO2)11",
"formula_anonymous": "A6B11C22",
"energy": -231.13554881,
"energy_per_atom": -5.926552533589743,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.07054881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9910271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.218000Z",
"spacegroup": 1
},
{
"id": "mp-1042597",
"created_at": "2022-09-04T14:45:59.055500Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n3.250058 0.000000 0.000000\n1.360325 7.468716 0.000000\n1.365946 0.984609 7.585411\nZn Mo O\n2 4 8\ndirect\n0.295344 0.930212 0.885349 Zn\n0.674864 0.084480 0.083563 Zn\n0.360141 0.828643 0.449829 Mo\n0.861352 0.509868 0.794776 Mo\n0.161765 0.511888 0.172211 Mo\n0.659670 0.194430 0.517210 Mo\n0.161508 0.330558 0.381736 O\n0.581240 0.653062 0.250959 O\n0.442078 0.370201 0.715556 O\n0.858886 0.692780 0.585657 O\n0.829200 0.998400 0.328804 O\n0.254998 0.653925 0.910043 O\n0.188142 0.025672 0.636978 O\n0.765364 0.369079 0.055886 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 5.795027906671714,
"density_atomic": 0.0760347043478183,
"volume": 184.12644752266613,
"volume_molar": 7.920252747287489,
"formula_full": "Zn2 Mo4 O8",
"formula_reduced": "Zn(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -109.56368657,
"energy_per_atom": -7.825977612142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.25968657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.293000Z",
"spacegroup": 1
},
{
"id": "mp-1244913",
"created_at": "2022-09-04T14:45:59.057073Z",
"structure_string": "C100\n1.0\n10.676986 0.014026 0.303512\n0.019613 10.737367 -0.470846\n0.291581 -0.474653 10.412325\nC\n100\ndirect\n0.702196 0.589171 0.071799 C\n0.767460 0.916671 0.898162 C\n0.520835 0.607691 0.769295 C\n0.019672 0.660022 0.221917 C\n0.020399 0.516714 0.543864 C\n0.113525 0.533171 0.448133 C\n0.782043 0.427325 0.361170 C\n0.115028 0.084909 0.851911 C\n0.354379 0.273765 0.687861 C\n0.132614 0.971385 0.829185 C\n0.406379 0.565725 0.850047 C\n0.019124 0.415868 0.752921 C\n0.363863 0.608332 0.080727 C\n0.459395 0.046887 0.505807 C\n0.761800 0.039833 0.868420 C\n0.720527 0.335708 0.288976 C\n0.144283 0.746557 0.048066 C\n0.231102 0.803948 0.958270 C\n0.090123 0.504040 0.670205 C\n0.109082 0.976179 0.109517 C\n0.228348 0.682134 0.655826 C\n0.776488 0.363297 0.785772 C\n0.704988 0.255703 0.793188 C\n0.407010 0.191962 0.218213 C\n0.023347 0.198019 0.646223 C\n0.941611 0.704037 0.874220 C\n0.896316 0.498837 0.349688 C\n0.192781 0.284141 0.938651 C\n0.756674 0.875431 0.019570 C\n0.550538 0.519124 0.443429 C\n0.450755 0.461534 0.378664 C\n0.525067 0.605205 0.922271 C\n0.284761 0.292367 0.037738 C\n0.063088 0.730336 0.813732 C\n0.574442 0.559883 0.045293 C\n0.968674 0.778148 0.267151 C\n0.737162 0.805727 0.109162 C\n0.751657 0.141844 0.826556 C\n0.472656 0.983724 0.114346 C\n0.962259 0.560402 0.266078 C\n0.789564 0.034574 0.372854 C\n0.654077 0.682368 0.293993 C\n0.466985 0.552495 0.135016 C\n0.755028 0.813055 0.794913 C\n0.579404 0.017218 0.471965 C\n0.401806 0.666516 0.963094 C\n0.275346 0.349313 0.518641 C\n0.913846 0.651910 0.985793 C\n0.635985 0.492516 0.553664 C\n0.199760 0.527896 0.365559 C\n0.108182 0.869395 0.021982 C\n0.939502 0.884087 0.309842 C\n0.368163 0.353917 0.416223 C\n0.018993 0.080499 0.416608 C\n0.109817 0.216517 0.862195 C\n0.396255 0.227580 0.358511 C\n0.273517 0.387862 0.946048 C\n0.820053 0.703694 0.814604 C\n0.901165 0.505001 0.496537 C\n0.251919 0.048946 0.415122 C\n0.283639 0.536313 0.262050 C\n0.137675 0.663713 0.138711 C\n0.703616 0.701294 0.170024 C\n0.265949 0.929588 0.440660 C\n0.323806 0.457774 0.849778 C\n0.274159 0.749123 0.575097 C\n0.011798 0.139049 0.542033 C\n0.576433 0.253511 0.770274 C\n0.546320 0.854739 0.653403 C\n0.770642 0.578463 0.843555 C\n0.607565 0.120605 0.270629 C\n0.500492 0.087578 0.191358 C\n0.659725 0.238556 0.269489 C\n0.029653 0.275797 0.765844 C\n0.540372 0.735210 0.713873 C\n0.644697 0.808339 0.724191 C\n0.123416 0.642078 0.727267 C\n0.288928 0.828643 0.486564 C\n0.134283 0.069764 0.346157 C\n0.131731 0.028124 0.215355 C\n0.251537 0.599181 0.153239 C\n0.801719 0.583104 0.978278 C\n0.413939 0.509333 0.257974 C\n0.314289 0.231490 0.567700 C\n0.763894 0.464518 0.496066 C\n0.425420 0.896895 0.042948 C\n0.617128 0.517543 0.687098 C\n0.604545 0.614347 0.371356 C\n0.130259 0.847649 0.872974 C\n0.521673 0.950100 0.573167 C\n0.666535 0.046951 0.368625 C\n0.223736 0.435823 0.630170 C\n0.912256 0.362978 0.790000 C\n0.358421 0.134665 0.462494 C\n0.717815 0.484191 0.768747 C\n0.365410 0.804249 0.975335 C\n0.343075 0.245537 0.130130 C\n0.295243 0.397716 0.724953 C\n0.467012 0.243549 0.740035 C\n0.910627 0.007101 0.364217 C\n",
"nsites": 100,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 1.6754889811328937,
"density_atomic": 0.08400867967477474,
"volume": 1190.3531919217505,
"volume_molar": 7.168474475868077,
"formula_full": "C100",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -823.44125448,
"energy_per_atom": -8.2344125448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -823.44125448,
"band_gap": 0.1060000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.0000505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.352000Z",
"spacegroup": 1
},
{
"id": "mp-1245321",
"created_at": "2022-09-04T14:45:58.813810Z",
"structure_string": "Ti30 O60\n1.0\n10.269184 0.089086 0.030807\n0.093065 10.579893 -0.044004\n0.036317 -0.044587 10.568798\nTi O\n30 60\ndirect\n0.202672 0.344918 0.366396 Ti\n0.823016 0.071045 0.559179 Ti\n0.529725 0.776408 0.418362 Ti\n0.756831 0.682761 0.178537 Ti\n0.346819 0.373669 0.106388 Ti\n0.446479 0.018632 0.210962 Ti\n0.027607 0.591427 0.402644 Ti\n0.693388 0.522211 0.896526 Ti\n0.773764 0.581335 0.576616 Ti\n0.641042 0.349875 0.651324 Ti\n0.229124 0.087035 0.938442 Ti\n0.962834 0.317733 0.576651 Ti\n0.146985 0.424208 0.836485 Ti\n0.301850 0.871222 0.675341 Ti\n0.934409 0.257006 0.022835 Ti\n0.432275 0.713988 0.031791 Ti\n0.821984 0.326755 0.328430 Ti\n0.296693 0.258927 0.657579 Ti\n0.545151 0.089034 0.700959 Ti\n0.516947 0.491178 0.350763 Ti\n0.678958 0.946205 0.037222 Ti\n0.012245 0.850255 0.547140 Ti\n0.892588 0.982223 0.849907 Ti\n0.311210 0.035231 0.453366 Ti\n0.130431 0.761329 0.878158 Ti\n0.635841 0.216846 0.991000 Ti\n0.194038 0.798068 0.236751 Ti\n0.316425 0.555505 0.571893 Ti\n0.996151 0.581132 0.072486 Ti\n0.656579 0.821396 0.710685 Ti\n0.234720 0.942556 0.838593 O\n0.098286 0.759799 0.380176 O\n0.526449 0.861822 0.030542 O\n0.790310 0.216684 0.456961 O\n0.305370 0.718790 0.919657 O\n0.483804 0.256446 0.633862 O\n0.610421 0.088966 0.124461 O\n0.250844 0.437236 0.979114 O\n0.819826 0.607006 0.022636 O\n0.439768 0.112011 0.352833 O\n0.499091 0.872830 0.751476 O\n0.313905 0.440654 0.707414 O\n0.588257 0.426699 0.795175 O\n0.030581 0.296718 0.408977 O\n0.629624 0.643768 0.296182 O\n0.068621 0.133525 0.006178 O\n0.824409 0.422091 0.662492 O\n0.996807 0.878542 0.929005 O\n0.913369 0.959352 0.451445 O\n0.737457 0.890763 0.868388 O\n0.362832 0.414534 0.442366 O\n0.241970 0.199261 0.494612 O\n0.174863 0.936542 0.549160 O\n0.102849 0.736638 0.100813 O\n0.706754 0.187465 0.687017 O\n0.064889 0.589786 0.892361 O\n0.539120 0.888313 0.285279 O\n0.112732 0.346218 0.658980 O\n0.252775 0.275322 0.218713 O\n0.567503 0.597156 0.992331 O\n0.997609 0.418592 0.099283 O\n0.810190 0.105686 0.963274 O\n0.008699 0.335365 0.876335 O\n0.345867 0.703527 0.657357 O\n0.115703 0.777920 0.710282 O\n0.915444 0.692978 0.539328 O\n0.753361 0.353429 0.968943 O\n0.862199 0.238963 0.186003 O\n0.256916 0.222059 0.826154 O\n0.774366 0.851162 0.144483 O\n0.656837 0.385538 0.297277 O\n0.364849 0.063007 0.647298 O\n0.910915 0.636453 0.243318 O\n0.621317 0.484560 0.530034 O\n0.878114 0.479191 0.437695 O\n0.557258 0.112788 0.870894 O\n0.903072 0.929984 0.683051 O\n0.339885 0.062251 0.066353 O\n0.727717 0.641892 0.755042 O\n0.424955 0.491298 0.202448 O\n0.414021 0.886143 0.504301 O\n0.655846 0.737423 0.545831 O\n0.145474 0.560039 0.536094 O\n0.349153 0.728467 0.185231 O\n0.490619 0.300023 0.037961 O\n0.665483 0.976933 0.610118 O\n0.952524 0.158418 0.642020 O\n0.264103 0.955451 0.288479 O\n0.423226 0.638278 0.431135 O\n0.138580 0.502178 0.298605 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.465243302697935,
"density_atomic": 0.07838718053424314,
"volume": 1148.1469213028251,
"volume_molar": 7.68255819249584,
"formula_full": "Ti30 O60",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -832.43058956,
"energy_per_atom": -9.24922877288889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -791.21058956,
"band_gap": 2.4087,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.438000Z",
"spacegroup": 1
},
{
"id": "mp-760180",
"created_at": "2022-09-04T14:45:58.870864Z",
"structure_string": "Li8 Mn16 F56\n1.0\n8.229626 0.000000 0.000000\n-0.176074 9.714825 0.000000\n-2.924966 -0.764713 12.644980\nLi Mn F\n8 16 56\ndirect\n0.973157 0.866672 0.296227 Li\n0.971567 0.369288 0.293310 Li\n0.382405 0.840349 0.807309 Li\n0.604341 0.597436 0.185439 Li\n0.600239 0.092373 0.176244 Li\n0.017479 0.358568 0.894982 Li\n0.044446 0.636069 0.726603 Li\n0.060187 0.122686 0.721279 Li\n0.315328 0.628047 0.954661 Mn\n0.320842 0.129254 0.950786 Mn\n0.175200 0.856404 0.540782 Mn\n0.175338 0.355810 0.537964 Mn\n0.218277 0.873519 0.170790 Mn\n0.215318 0.374004 0.167384 Mn\n0.381398 0.594378 0.375468 Mn\n0.372560 0.096638 0.370825 Mn\n0.583919 0.850628 0.615665 Mn\n0.579339 0.351673 0.614481 Mn\n0.803430 0.110496 0.838790 Mn\n0.786550 0.619643 0.841521 Mn\n0.807426 0.594291 0.465506 Mn\n0.806439 0.095992 0.466352 Mn\n0.680962 0.375380 0.039251 Mn\n0.695007 0.872222 0.034942 Mn\n0.014588 0.531735 0.845237 F\n0.026875 0.032183 0.844855 F\n0.015105 0.748701 0.435937 F\n0.011836 0.249338 0.432910 F\n0.208638 0.763070 0.872122 F\n0.207725 0.265194 0.875519 F\n0.147990 0.246771 0.642013 F\n0.155834 0.749006 0.649328 F\n0.217035 0.970853 0.438163 F\n0.213040 0.471827 0.433391 F\n0.129675 0.506768 0.243792 F\n0.136729 0.006317 0.251355 F\n0.150151 0.967900 0.055293 F\n0.146538 0.463816 0.045224 F\n0.346704 0.535969 0.837276 F\n0.347472 0.032467 0.829786 F\n0.357504 0.949274 0.632824 F\n0.360133 0.448393 0.627819 F\n0.286761 0.269494 0.286694 F\n0.294216 0.768761 0.291459 F\n0.303016 0.734261 0.090206 F\n0.301379 0.234515 0.086302 F\n0.408966 0.731761 0.513515 F\n0.399919 0.231201 0.506277 F\n0.542185 0.245235 0.949571 F\n0.530743 0.757278 0.941013 F\n0.543935 0.756873 0.728715 F\n0.559717 0.245064 0.720200 F\n0.417049 0.480793 0.227654 F\n0.420318 0.981096 0.226039 F\n0.467195 0.009656 0.034089 F\n0.470885 0.513425 0.040464 F\n0.603292 0.959322 0.501454 F\n0.594380 0.465533 0.499376 F\n0.708779 0.979955 0.914183 F\n0.720941 0.474550 0.920160 F\n0.713395 0.996122 0.708927 F\n0.704610 0.501789 0.712886 F\n0.625228 0.664374 0.364175 F\n0.620202 0.160891 0.366387 F\n0.658765 0.277458 0.155214 F\n0.663852 0.777674 0.149820 F\n0.848058 0.734267 0.965146 F\n0.869177 0.234282 0.958027 F\n0.885612 0.245569 0.766928 F\n0.867574 0.747281 0.766688 F\n0.765673 0.724178 0.566981 F\n0.760073 0.228517 0.565827 F\n0.837968 0.979119 0.357205 F\n0.835113 0.477836 0.355450 F\n0.790521 0.510821 0.135072 F\n0.794735 0.011891 0.130055 F\n0.975155 0.007549 0.566525 F\n0.975083 0.507628 0.564763 F\n0.014853 0.285515 0.154219 F\n0.018524 0.785059 0.160248 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.282528988175789,
"density_atomic": 0.07913284130262373,
"volume": 1010.9582656593872,
"volume_molar": 7.61016622285788,
"formula_full": "Li8 Mn16 F56",
"formula_reduced": "LiMn2F7",
"formula_anonymous": "AB2C7",
"energy": -490.35782509,
"energy_per_atom": -6.129472813625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.79782509,
"band_gap": 0.8189,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9900042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.213000Z",
"spacegroup": 1
},
{
"id": "mp-1234333",
"created_at": "2022-09-04T14:45:58.911999Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.907529 -0.143954 0.198985\n0.153008 10.067044 1.881445\n0.260639 0.170293 11.219503\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.529729 0.261115 0.839347 Mg\n0.005818 0.589337 0.175879 Au\n0.992363 0.024082 0.006153 Au\n0.075178 0.433324 0.823551 Au\n0.023665 0.972208 0.499618 Au\n0.751757 0.853746 0.278925 Se\n0.172944 0.755649 0.901971 Se\n0.845940 0.297751 0.102212 Se\n0.098858 0.140111 0.704672 Se\n0.444709 0.459140 0.683474 Cl\n0.684502 0.483038 0.321713 Cl\n0.283332 0.165470 0.430596 Cl\n0.763375 0.779607 0.559056 Cl\n0.693962 0.955304 0.138588 O\n0.741329 0.345685 0.951396 O\n0.026965 0.755673 0.247377 O\n0.102841 0.187733 0.077110 O\n0.079823 0.424482 0.103289 O\n0.904099 0.862334 0.940813 O\n0.288813 0.684149 0.046010 O\n0.767571 0.159456 0.743814 O\n0.958178 0.973542 0.324051 O\n0.946762 0.648344 0.868521 O\n0.245757 0.104570 0.853823 O\n0.099511 0.977899 0.675662 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.39445100814426,
"density_atomic": 0.04525877601429872,
"volume": 552.3790566519449,
"volume_molar": 13.306017728136107,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -121.25194494,
"energy_per_atom": -4.8500777976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.55194494,
"band_gap": 1.0746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.641000Z",
"spacegroup": 1
},
{
"id": "mp-1235396",
"created_at": "2022-09-04T14:45:58.932590Z",
"structure_string": "Li1 Mn6 O4 F8\n1.0\n-5.008193 -0.055867 -0.034765\n0.005706 4.872875 -6.315798\n-0.076709 -4.956353 -3.221344\nLi Mn O F\n1 6 4 8\ndirect\n0.999867 0.522844 0.020549 Li\n0.505762 0.003138 0.515244 Mn\n0.546794 0.670560 0.173702 Mn\n0.501081 0.332851 0.837513 Mn\n0.958684 0.692781 0.639963 Mn\n0.061436 0.315681 0.383451 Mn\n0.986362 0.983669 0.021192 Mn\n0.818894 0.745259 0.974362 O\n0.667508 0.789178 0.464415 O\n0.654391 0.439203 0.102131 O\n0.349022 0.223816 0.567584 O\n0.814416 0.435227 0.638625 F\n0.816148 0.100542 0.331819 F\n0.696752 0.101690 0.826815 F\n0.284201 0.554180 0.818464 F\n0.321014 0.913028 0.203315 F\n0.172622 0.576028 0.320140 F\n0.172423 0.248360 0.039873 F\n0.200396 0.910294 0.704176 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8986484804773593,
"density_atomic": 0.08073164098267493,
"volume": 235.34762540101735,
"volume_molar": 7.459455408929883,
"formula_full": "Li1 Mn6 O4 F8",
"formula_reduced": "LiMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -139.97733406,
"energy_per_atom": -7.3672281084210525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.52533406,
"band_gap": 0.1822000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0012222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.475000Z",
"spacegroup": 1
}
]
}