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=-formula_anonymous&page=12124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=12122",
"results": [
{
"id": "mp-1202794",
"created_at": "2022-09-04T14:45:16.684635Z",
"structure_string": "Si20 H114 C38\n1.0\n5.508112 8.459450 0.000000\n-5.508112 8.459450 0.000000\n0.000000 6.584995 21.896969\nSi H C\n20 114 38\ndirect\n0.071855 0.931195 0.552790 Si\n0.068805 0.928145 0.447210 Si\n0.941279 0.810369 0.638681 Si\n0.189631 0.058721 0.361319 Si\n0.035548 0.791800 0.728600 Si\n0.208200 0.964452 0.271400 Si\n0.878830 0.769297 0.823990 Si\n0.230703 0.121170 0.176010 Si\n0.654070 0.974545 0.834800 Si\n0.025455 0.345930 0.165200 Si\n0.587285 0.087121 0.736756 Si\n0.912879 0.412715 0.263244 Si\n0.679537 0.926643 0.662913 Si\n0.073357 0.320463 0.337087 Si\n0.995179 0.569165 0.620529 Si\n0.430835 0.004821 0.379471 Si\n0.669081 0.147976 0.885548 Si\n0.852024 0.330919 0.114452 Si\n0.466351 0.895306 0.898805 Si\n0.104694 0.533649 0.101195 Si\n0.278544 0.853766 0.611591 H\n0.146234 0.721456 0.388409 H\n0.320409 0.727626 0.561607 H\n0.272374 0.679591 0.438393 H\n0.337140 0.900938 0.532564 H\n0.099062 0.662860 0.467436 H\n0.077306 0.183295 0.528719 H\n0.816705 0.922694 0.471281 H\n0.893213 0.193474 0.552352 H\n0.806526 0.106787 0.447648 H\n0.009697 0.141767 0.607592 H\n0.858233 0.990303 0.392408 H\n0.156763 0.978448 0.686897 H\n0.021552 0.843237 0.313103 H\n0.980367 0.059806 0.729212 H\n0.940194 0.019633 0.270788 H\n0.128870 0.941896 0.767918 H\n0.058104 0.871130 0.232082 H\n0.262219 0.628196 0.773800 H\n0.371804 0.737781 0.226200 H\n0.207019 0.523263 0.739071 H\n0.476737 0.792981 0.260929 H\n0.298240 0.639685 0.693167 H\n0.360315 0.701760 0.306833 H\n0.775729 0.578024 0.882270 H\n0.421976 0.224271 0.117730 H\n0.792478 0.583734 0.802735 H\n0.416266 0.207522 0.197265 H\n0.950478 0.498311 0.838691 H\n0.501689 0.049522 0.161309 H\n0.086427 0.639246 0.883885 H\n0.360754 0.913573 0.116115 H\n0.026276 0.831122 0.883083 H\n0.168878 0.973724 0.116917 H\n0.921629 0.729893 0.931236 H\n0.270107 0.078371 0.068764 H\n0.345213 0.225907 0.699416 H\n0.774093 0.654787 0.300584 H\n0.327856 0.083586 0.760174 H\n0.916414 0.672144 0.239826 H\n0.331837 0.245369 0.776113 H\n0.754631 0.668163 0.223887 H\n0.588233 0.338692 0.731529 H\n0.661308 0.411767 0.268471 H\n0.762371 0.224474 0.697784 H\n0.775526 0.237629 0.302216 H\n0.611259 0.296998 0.657791 H\n0.703002 0.388741 0.342209 H\n0.475211 0.082368 0.603355 H\n0.917632 0.524789 0.396645 H\n0.633138 0.127398 0.569970 H\n0.872602 0.366862 0.430030 H\n0.624446 0.963584 0.558280 H\n0.036416 0.375554 0.441720 H\n0.609726 0.717626 0.656947 H\n0.282374 0.390274 0.343053 H\n0.631597 0.707719 0.732903 H\n0.292281 0.368403 0.267097 H\n0.472059 0.838790 0.704395 H\n0.161210 0.527941 0.295605 H\n0.923312 0.473087 0.547102 H\n0.526913 0.076688 0.452898 H\n0.765919 0.596408 0.586542 H\n0.403592 0.234081 0.413458 H\n0.877627 0.665542 0.525031 H\n0.334458 0.122373 0.474969 H\n0.233115 0.537058 0.545866 H\n0.462942 0.766885 0.454134 H\n0.266907 0.461119 0.621732 H\n0.538881 0.733093 0.378268 H\n0.213517 0.367381 0.580521 H\n0.632619 0.786483 0.419479 H\n0.025214 0.418685 0.725134 H\n0.581315 0.974786 0.274866 H\n0.841957 0.474471 0.712279 H\n0.525529 0.158043 0.287721 H\n0.984885 0.331023 0.676840 H\n0.668977 0.015115 0.323160 H\n0.518154 0.383855 0.825770 H\n0.616145 0.481846 0.174230 H\n0.404713 0.320912 0.888879 H\n0.679088 0.595287 0.111121 H\n0.517678 0.405504 0.900574 H\n0.594496 0.482322 0.099426 H\n0.943046 0.083976 0.865560 H\n0.916024 0.056954 0.134440 H\n0.857745 0.236919 0.811972 H\n0.763081 0.142255 0.188028 H\n0.845543 0.259104 0.887988 H\n0.740896 0.154457 0.112012 H\n0.675208 0.163599 0.990882 H\n0.836401 0.324792 0.009118 H\n0.545348 0.084994 0.992486 H\n0.915006 0.454652 0.007514 H\n0.735826 0.975867 0.983918 H\n0.024133 0.264174 0.016082 H\n0.323993 0.747010 0.895881 H\n0.252990 0.676007 0.104119 H\n0.353247 0.849191 0.822334 H\n0.150809 0.646753 0.177666 H\n0.496449 0.686852 0.847928 H\n0.313148 0.503551 0.152072 H\n0.612406 0.666023 0.963064 H\n0.333977 0.387594 0.036936 H\n0.577305 0.822590 0.995435 H\n0.177410 0.422695 0.004565 H\n0.435295 0.755645 0.002835 H\n0.244355 0.564705 0.997165 H\n0.212729 0.010799 0.951305 H\n0.989201 0.787271 0.048695 H\n0.314488 0.120734 0.948591 H\n0.879266 0.685512 0.051409 H\n0.245327 0.128871 0.882830 H\n0.871129 0.754673 0.117170 H\n0.270646 0.844676 0.565734 C\n0.155324 0.729354 0.434266 C\n0.006089 0.131246 0.561357 C\n0.868754 0.993911 0.438643 C\n0.078748 0.959383 0.727437 C\n0.040617 0.921252 0.272563 C\n0.217214 0.629784 0.734127 C\n0.370216 0.782786 0.265873 C\n0.844748 0.591702 0.837863 C\n0.408298 0.155252 0.162137 C\n0.988783 0.741455 0.886069 C\n0.258545 0.011217 0.113931 C\n0.378426 0.166362 0.743855 C\n0.833638 0.621574 0.256145 C\n0.643974 0.251420 0.703276 C\n0.748580 0.356026 0.296724 C\n0.595943 0.036437 0.591864 C\n0.963563 0.404057 0.408136 C\n0.591596 0.783087 0.692138 C\n0.216913 0.408404 0.307862 C\n0.880072 0.577815 0.564406 C\n0.422185 0.119928 0.435594 C\n0.196046 0.476822 0.588956 C\n0.523178 0.803954 0.411044 C\n0.957351 0.437713 0.690738 C\n0.562287 0.042649 0.309262 C\n0.512582 0.330971 0.873790 C\n0.669029 0.487418 0.126210 C\n0.845512 0.184407 0.859866 C\n0.815593 0.154488 0.140134 C\n0.654753 0.085425 0.971089 C\n0.914575 0.345247 0.028911 C\n0.405276 0.784640 0.862362 C\n0.215360 0.594724 0.137638 C\n0.530240 0.774054 0.971634 C\n0.225946 0.469760 0.028366 C\n0.294669 0.054914 0.922193 C\n0.945086 0.705331 0.077807 C\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9219947723711913,
"density_atomic": 0.08428873914946067,
"volume": 2040.6047324424899,
"volume_molar": 7.144656357145822,
"formula_full": "Si20 H114 C38",
"formula_reduced": "Si10(H3C)19",
"formula_anonymous": "A10B19C57",
"energy": -877.19521923,
"energy_per_atom": -5.099972204825582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -877.19521923,
"band_gap": 3.2821,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.362000Z",
"spacegroup": 5
},
{
"id": "mp-1212094",
"created_at": "2022-09-04T14:45:30.879374Z",
"structure_string": "Lu10 Ni28 As19\n1.0\n8.007338 -13.869117 0.000000\n8.007338 13.869117 0.000000\n0.000000 0.000000 3.843140\nLu Ni As\n10 28 19\ndirect\n0.034177 0.302453 0.500000 Lu\n0.697547 0.731725 0.500000 Lu\n0.268275 0.965823 0.500000 Lu\n0.531145 0.343333 0.000000 Lu\n0.656667 0.187812 0.000000 Lu\n0.812188 0.468855 0.000000 Lu\n0.333333 0.666667 0.000000 Lu\n0.152653 0.131454 0.500000 Lu\n0.868546 0.021199 0.500000 Lu\n0.978801 0.847347 0.500000 Lu\n0.428140 0.106443 0.000000 Ni\n0.893557 0.321697 0.000000 Ni\n0.678303 0.571860 0.000000 Ni\n0.159920 0.535372 0.500000 Ni\n0.464628 0.624548 0.500000 Ni\n0.375452 0.840080 0.500000 Ni\n0.313262 0.277043 0.000000 Ni\n0.722957 0.036218 0.000000 Ni\n0.963782 0.686738 0.000000 Ni\n0.374198 0.196687 0.500000 Ni\n0.803313 0.177512 0.500000 Ni\n0.822488 0.625802 0.500000 Ni\n0.014580 0.149114 0.000000 Ni\n0.850886 0.865466 0.000000 Ni\n0.134534 0.985420 0.000000 Ni\n0.200582 0.441245 0.000000 Ni\n0.558755 0.759337 0.000000 Ni\n0.240663 0.799418 0.000000 Ni\n0.491237 0.033220 0.500000 Ni\n0.966780 0.458017 0.500000 Ni\n0.541983 0.508763 0.500000 Ni\n0.255062 0.354795 0.500000 Ni\n0.645205 0.900267 0.500000 Ni\n0.099733 0.744938 0.500000 Ni\n0.666667 0.333333 0.500000 Ni\n0.387971 0.468773 0.000000 Ni\n0.531227 0.919199 0.000000 Ni\n0.080801 0.612029 0.000000 Ni\n0.000000 0.000000 0.000000 As\n0.403632 0.358555 0.500000 As\n0.641445 0.045077 0.500000 As\n0.954923 0.596368 0.500000 As\n0.519793 0.194783 0.500000 As\n0.805217 0.325010 0.500000 As\n0.674990 0.480207 0.500000 As\n0.299202 0.516076 0.500000 As\n0.483924 0.783126 0.500000 As\n0.216874 0.700798 0.500000 As\n0.056194 0.451412 0.000000 As\n0.548588 0.604782 0.000000 As\n0.395218 0.943806 0.000000 As\n0.163768 0.276304 0.000000 As\n0.723696 0.887464 0.000000 As\n0.112536 0.836232 0.000000 As\n0.283565 0.115187 0.000000 As\n0.884813 0.168377 0.000000 As\n0.831623 0.716435 0.000000 As\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"As"
],
"chemical_system": "As-Lu-Ni",
"density": 9.369924856856194,
"density_atomic": 0.06677619698511364,
"volume": 853.5975777821992,
"volume_molar": 9.018394325963952,
"formula_full": "Lu10 Ni28 As19",
"formula_reduced": "Lu10Ni28As19",
"formula_anonymous": "A10B19C28",
"energy": -335.40436744,
"energy_per_atom": -5.884287148070175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.40436744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2731804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.967000Z",
"spacegroup": 174
},
{
"id": "mp-1207939",
"created_at": "2022-09-04T14:44:04.029680Z",
"structure_string": "Yb10 Ni28 As19\n1.0\n8.009332 -13.872570 0.000000\n8.009332 13.872570 0.000000\n0.000000 0.000000 3.937994\nYb Ni As\n10 28 19\ndirect\n0.727542 0.032621 0.500000 Yb\n0.967379 0.694921 0.500000 Yb\n0.305079 0.272458 0.500000 Yb\n0.186401 0.526519 0.000000 Yb\n0.473481 0.659881 0.000000 Yb\n0.340119 0.813599 0.000000 Yb\n0.666667 0.333333 0.000000 Yb\n0.019554 0.152029 0.500000 Yb\n0.847971 0.867525 0.500000 Yb\n0.132475 0.980446 0.500000 Yb\n0.327137 0.433308 0.000000 Ni\n0.566692 0.893829 0.000000 Ni\n0.106171 0.672863 0.000000 Ni\n0.624351 0.161355 0.500000 Ni\n0.838645 0.462996 0.500000 Ni\n0.537004 0.375649 0.500000 Ni\n0.034174 0.313591 0.000000 Ni\n0.686409 0.720583 0.000000 Ni\n0.279417 0.965826 0.000000 Ni\n0.174171 0.374457 0.500000 Ni\n0.625543 0.799714 0.500000 Ni\n0.200286 0.825829 0.500000 Ni\n0.861963 0.011911 0.000000 Ni\n0.988089 0.850052 0.000000 Ni\n0.149948 0.138037 0.000000 Ni\n0.757565 0.202625 0.000000 Ni\n0.797375 0.554940 0.000000 Ni\n0.445060 0.242435 0.000000 Ni\n0.459218 0.487742 0.500000 Ni\n0.512258 0.971476 0.500000 Ni\n0.028524 0.540782 0.500000 Ni\n0.898089 0.249764 0.500000 Ni\n0.750236 0.648325 0.500000 Ni\n0.351675 0.101911 0.500000 Ni\n0.333333 0.666667 0.500000 Ni\n0.914451 0.380405 0.000000 Ni\n0.619595 0.534046 0.000000 Ni\n0.465954 0.085549 0.000000 Ni\n0.000000 0.000000 0.000000 As\n0.037944 0.400011 0.500000 As\n0.599989 0.637933 0.500000 As\n0.362067 0.962056 0.500000 As\n0.327569 0.517803 0.500000 As\n0.482197 0.809766 0.500000 As\n0.190234 0.672431 0.500000 As\n0.783294 0.297712 0.500000 As\n0.702288 0.485582 0.500000 As\n0.514418 0.216706 0.500000 As\n0.600833 0.060628 0.000000 As\n0.939372 0.540204 0.000000 As\n0.459796 0.399167 0.000000 As\n0.881986 0.162669 0.000000 As\n0.837331 0.719317 0.000000 As\n0.280683 0.118014 0.000000 As\n0.170018 0.290330 0.000000 As\n0.709670 0.879688 0.000000 As\n0.120312 0.829982 0.000000 As\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Yb",
"Ni",
"As"
],
"chemical_system": "As-Ni-Yb",
"density": 9.103114933679326,
"density_atomic": 0.06513532564329426,
"volume": 875.1011749316125,
"volume_molar": 9.24558325382378,
"formula_full": "Yb10 Ni28 As19",
"formula_reduced": "Yb10Ni28As19",
"formula_anonymous": "A10B19C28",
"energy": -304.41889387,
"energy_per_atom": -5.3406823485964905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.41889387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0126285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.978000Z",
"spacegroup": 174
},
{
"id": "mp-673692",
"created_at": "2022-09-04T14:42:52.857549Z",
"structure_string": "Nd20 Se38\n1.0\n8.349786 0.000000 0.000000\n0.001171 9.513158 0.000000\n0.005129 0.400242 18.725097\nNd Se\n20 38\ndirect\n0.869050 0.324853 0.894351 Nd\n0.878310 0.128068 0.093316 Nd\n0.879972 0.925753 0.295911 Nd\n0.868921 0.729429 0.493518 Nd\n0.131079 0.270571 0.506482 Nd\n0.120028 0.074247 0.704089 Nd\n0.121690 0.871932 0.906684 Nd\n0.130950 0.675147 0.105649 Nd\n0.130225 0.471677 0.305543 Nd\n0.385564 0.142873 0.096111 Nd\n0.368728 0.336457 0.891028 Nd\n0.386758 0.940532 0.299545 Nd\n0.368460 0.729738 0.500407 Nd\n0.378755 0.537241 0.696609 Nd\n0.631540 0.270262 0.499593 Nd\n0.613242 0.059468 0.700455 Nd\n0.614436 0.857127 0.903889 Nd\n0.631272 0.663543 0.108972 Nd\n0.621245 0.462759 0.303391 Nd\n0.869775 0.528323 0.694457 Nd\n0.875102 0.849615 0.649145 Se\n0.876110 0.646904 0.851020 Se\n0.898154 0.446423 0.055431 Se\n0.868978 0.244084 0.621911 Se\n0.874798 0.037266 0.821628 Se\n0.898625 0.055910 0.445520 Se\n0.879786 0.638704 0.226001 Se\n0.880158 0.445158 0.420765 Se\n0.123890 0.353096 0.148980 Se\n0.127805 0.158870 0.975768 Se\n0.101846 0.553577 0.944569 Se\n0.125202 0.962734 0.178372 Se\n0.124898 0.150385 0.350855 Se\n0.131022 0.755916 0.378089 Se\n0.119842 0.554842 0.579235 Se\n0.101375 0.944090 0.554480 Se\n0.120214 0.361296 0.773999 Se\n0.340287 0.658688 0.842373 Se\n0.374568 0.247293 0.623373 Se\n0.338008 0.842575 0.657969 Se\n0.387509 0.459997 0.039784 Se\n0.369095 0.042709 0.822283 Se\n0.359253 0.252351 0.250292 Se\n0.374887 0.848968 0.026016 Se\n0.388308 0.039820 0.459601 Se\n0.376573 0.649309 0.224498 Se\n0.375675 0.444115 0.424504 Se\n0.640747 0.747649 0.749708 Se\n0.625113 0.151032 0.973984 Se\n0.612491 0.540003 0.960216 Se\n0.630905 0.957291 0.177717 Se\n0.659713 0.341312 0.157627 Se\n0.661992 0.157425 0.342031 Se\n0.611692 0.960180 0.540399 Se\n0.625432 0.752707 0.376627 Se\n0.624325 0.555885 0.575496 Se\n0.623427 0.350691 0.775502 Se\n0.872195 0.841130 0.024232 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Nd",
"Se"
],
"chemical_system": "Nd-Se",
"density": 6.570448992446722,
"density_atomic": 0.03899454549200585,
"volume": 1487.3875119762686,
"volume_molar": 15.44354648584013,
"formula_full": "Nd20 Se38",
"formula_reduced": "Nd10Se19",
"formula_anonymous": "A10B19",
"energy": -342.52748785,
"energy_per_atom": -5.905646342241379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.59148785,
"band_gap": 0.0026000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.471000Z",
"spacegroup": 2
},
{
"id": "mp-652044",
"created_at": "2022-09-04T14:42:28.566642Z",
"structure_string": "Ce20 Se38\n1.0\n9.394273 0.000000 0.000000\n0.000000 9.394273 0.000000\n0.000000 0.000000 16.667876\nCe Se\n20 38\ndirect\n0.000000 0.500000 0.131078 Ce\n0.198437 0.897083 0.142338 Ce\n0.000000 0.500000 0.631078 Ce\n0.500000 0.000000 0.868922 Ce\n0.102917 0.198437 0.857662 Ce\n0.207090 0.900952 0.630054 Ce\n0.599048 0.707090 0.130054 Ce\n0.801563 0.102917 0.142338 Ce\n0.099048 0.207090 0.369946 Ce\n0.301563 0.602917 0.357662 Ce\n0.900952 0.792910 0.369946 Ce\n0.792910 0.099048 0.630054 Ce\n0.698437 0.397083 0.357662 Ce\n0.602917 0.698437 0.642338 Ce\n0.400952 0.292910 0.130054 Ce\n0.707090 0.400952 0.869946 Ce\n0.500000 0.000000 0.368922 Ce\n0.292910 0.599048 0.869946 Ce\n0.897083 0.801563 0.857662 Ce\n0.397083 0.301563 0.642338 Ce\n0.691411 0.880781 0.500096 Se\n0.500000 0.000000 0.684161 Se\n0.775657 0.578622 0.499789 Se\n0.224343 0.421378 0.499789 Se\n0.808589 0.619219 0.999904 Se\n0.119219 0.691411 0.499904 Se\n0.578622 0.224343 0.500211 Se\n0.000000 0.500000 0.315839 Se\n0.399938 0.303524 0.315146 Se\n0.000000 0.500000 0.815839 Se\n0.421378 0.775657 0.500211 Se\n0.619219 0.191411 0.000096 Se\n0.803524 0.100062 0.815146 Se\n0.724343 0.921378 0.000211 Se\n0.902100 0.798792 0.677371 Se\n0.701208 0.402100 0.177371 Se\n0.078622 0.724343 0.999789 Se\n0.298792 0.597900 0.177371 Se\n0.097900 0.201208 0.677371 Se\n0.880781 0.308589 0.499904 Se\n0.275657 0.078622 0.000211 Se\n0.798792 0.097900 0.322629 Se\n0.100062 0.196476 0.184854 Se\n0.597900 0.701208 0.822629 Se\n0.191411 0.380781 0.999904 Se\n0.000000 0.000000 0.500000 Se\n0.308589 0.119219 0.500096 Se\n0.201208 0.902100 0.322629 Se\n0.921378 0.275657 0.999789 Se\n0.696476 0.399938 0.684854 Se\n0.380781 0.808589 0.000096 Se\n0.402100 0.298792 0.822629 Se\n0.196476 0.899938 0.815146 Se\n0.303524 0.600062 0.684854 Se\n0.600062 0.696476 0.315146 Se\n0.899938 0.803524 0.184854 Se\n0.500000 0.000000 0.184161 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 6.550584986231151,
"density_atomic": 0.03942950992523325,
"volume": 1470.9794798357968,
"volume_molar": 15.273181866625434,
"formula_full": "Ce20 Se38",
"formula_reduced": "Ce10Se19",
"formula_anonymous": "A10B19",
"energy": -365.59675395,
"energy_per_atom": -6.303392309482758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.66075395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.5620837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.703000Z",
"spacegroup": 86
},
{
"id": "mp-561375",
"created_at": "2022-09-04T14:42:25.850485Z",
"structure_string": "Pr20 S38\n1.0\n9.034001 0.000000 0.000000\n0.000000 9.034001 0.000000\n0.000000 0.000000 16.336940\nPr S\n20 38\ndirect\n0.500000 0.000000 0.635751 Pr\n0.104193 0.194439 0.647516 Pr\n0.604193 0.694439 0.852484 Pr\n0.098307 0.209211 0.127550 Pr\n0.598307 0.709211 0.372450 Pr\n0.194439 0.895807 0.352484 Pr\n0.500000 0.000000 0.135751 Pr\n0.000000 0.500000 0.864249 Pr\n0.805561 0.104193 0.352484 Pr\n0.290789 0.598307 0.627550 Pr\n0.395807 0.305561 0.852484 Pr\n0.401693 0.290789 0.372450 Pr\n0.901693 0.790789 0.127550 Pr\n0.895807 0.805561 0.647516 Pr\n0.694439 0.395807 0.147516 Pr\n0.209211 0.901693 0.872450 Pr\n0.709211 0.401693 0.627550 Pr\n0.000000 0.500000 0.364249 Pr\n0.305561 0.604193 0.147516 Pr\n0.790789 0.098307 0.872450 Pr\n0.000000 0.500000 0.684037 S\n0.719755 0.946500 0.500992 S\n0.639606 0.171429 0.499957 S\n0.598215 0.700773 0.675945 S\n0.553500 0.219755 0.000992 S\n0.700773 0.401785 0.324055 S\n0.053500 0.719755 0.499008 S\n0.901785 0.799227 0.824055 S\n0.671429 0.860394 0.999957 S\n0.780245 0.553500 0.999008 S\n0.139606 0.671429 0.000043 S\n0.000000 0.000000 0.000000 S\n0.898174 0.803023 0.312006 S\n0.200773 0.901785 0.175945 S\n0.303023 0.601826 0.812006 S\n0.219755 0.446500 0.999008 S\n0.101826 0.196977 0.312006 S\n0.299227 0.598215 0.324055 S\n0.280245 0.053500 0.500992 S\n0.860394 0.328571 0.000043 S\n0.946500 0.280245 0.499008 S\n0.098215 0.200773 0.824055 S\n0.328571 0.139606 0.999957 S\n0.500000 0.000000 0.315963 S\n0.171429 0.360394 0.500043 S\n0.000000 0.500000 0.184037 S\n0.828571 0.639606 0.500043 S\n0.398174 0.303023 0.187994 S\n0.360394 0.828571 0.499957 S\n0.601826 0.696977 0.187994 S\n0.446500 0.780245 0.000992 S\n0.799227 0.098215 0.175945 S\n0.196977 0.898174 0.687994 S\n0.696977 0.398174 0.812006 S\n0.401785 0.299227 0.675945 S\n0.500000 0.000000 0.815963 S\n0.500000 0.500000 0.500000 S\n0.803023 0.101826 0.687994 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Pr",
"S"
],
"chemical_system": "Pr-S",
"density": 5.027317399358435,
"density_atomic": 0.04350077666422091,
"volume": 1333.3095279584882,
"volume_molar": 13.843754575888227,
"formula_full": "Pr20 S38",
"formula_reduced": "Pr10S19",
"formula_anonymous": "A10B19",
"energy": -376.06660524,
"energy_per_atom": -6.483906986896551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.95260524,
"band_gap": 0.3992000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2978114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.570000Z",
"spacegroup": 86
},
{
"id": "mp-646008",
"created_at": "2022-09-04T14:44:18.877044Z",
"structure_string": "Gd20 S38\n1.0\n8.746348 0.000000 0.000000\n0.000000 8.746348 0.000000\n0.000000 0.000000 15.878979\nGd S\n20 38\ndirect\n0.554436 0.854444 0.397050 Gd\n0.250000 0.750000 0.114209 Gd\n0.151295 0.041002 0.378118 Gd\n0.054436 0.354444 0.602950 Gd\n0.958998 0.651295 0.878118 Gd\n0.348705 0.458998 0.378118 Gd\n0.848705 0.958998 0.621882 Gd\n0.750000 0.250000 0.385791 Gd\n0.651295 0.541002 0.621882 Gd\n0.445564 0.145556 0.602950 Gd\n0.458998 0.151295 0.121882 Gd\n0.250000 0.750000 0.614209 Gd\n0.750000 0.250000 0.885791 Gd\n0.541002 0.848705 0.878118 Gd\n0.041002 0.348705 0.121882 Gd\n0.854444 0.945564 0.102950 Gd\n0.645556 0.554436 0.102950 Gd\n0.945564 0.645556 0.397050 Gd\n0.145556 0.054436 0.897050 Gd\n0.354444 0.445564 0.897050 Gd\n0.548556 0.848435 0.573102 S\n0.946206 0.648757 0.062155 S\n0.848435 0.951444 0.926898 S\n0.048556 0.348435 0.426898 S\n0.115147 0.574299 0.249896 S\n0.851243 0.946206 0.437845 S\n0.384853 0.925701 0.249896 S\n0.250000 0.750000 0.934286 S\n0.148757 0.053794 0.562155 S\n0.574299 0.384853 0.250104 S\n0.925701 0.115147 0.250104 S\n0.648757 0.553794 0.437845 S\n0.695235 0.028407 0.250291 S\n0.348435 0.451444 0.073102 S\n0.528407 0.304765 0.750291 S\n0.195235 0.528407 0.749709 S\n0.804765 0.471593 0.250291 S\n0.053794 0.351243 0.937845 S\n0.028407 0.804765 0.249709 S\n0.351243 0.446206 0.562155 S\n0.553794 0.851243 0.062155 S\n0.446206 0.148757 0.937845 S\n0.151565 0.048556 0.073102 S\n0.651565 0.548556 0.926898 S\n0.304765 0.971593 0.749709 S\n0.750000 0.750000 0.750000 S\n0.750000 0.250000 0.565714 S\n0.750000 0.250000 0.065714 S\n0.615147 0.074299 0.750104 S\n0.951444 0.651565 0.573102 S\n0.884853 0.425701 0.750104 S\n0.425701 0.615147 0.749896 S\n0.074299 0.884853 0.749896 S\n0.471593 0.695235 0.249709 S\n0.971593 0.195235 0.750291 S\n0.250000 0.750000 0.434286 S\n0.451444 0.151565 0.426898 S\n0.250000 0.250000 0.250000 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Gd",
"S"
],
"chemical_system": "Gd-S",
"density": 5.964925328847666,
"density_atomic": 0.047747640249759325,
"volume": 1214.719715919204,
"volume_molar": 12.612436402090792,
"formula_full": "Gd20 S38",
"formula_reduced": "Gd10S19",
"formula_anonymous": "A10B19",
"energy": -562.31850121,
"energy_per_atom": -9.695146572586207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.20450121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 140.1949814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.675000Z",
"spacegroup": 86
},
{
"id": "mp-14650",
"created_at": "2022-09-04T14:45:29.625375Z",
"structure_string": "Nd20 Se38\n1.0\n9.338134 0.000000 0.000000\n0.000000 9.338134 0.000000\n0.000000 0.000000 17.070189\nNd Se\n20 38\ndirect\n0.000000 0.500000 0.866654 Nd\n0.000000 0.500000 0.366654 Nd\n0.500000 0.000000 0.633346 Nd\n0.500000 0.000000 0.133346 Nd\n0.303260 0.397916 0.643896 Nd\n0.102084 0.803260 0.143896 Nd\n0.897916 0.196740 0.143896 Nd\n0.696740 0.602084 0.643896 Nd\n0.196740 0.102084 0.856104 Nd\n0.397916 0.696740 0.356104 Nd\n0.602084 0.303260 0.356104 Nd\n0.803260 0.897916 0.856104 Nd\n0.206457 0.097166 0.369587 Nd\n0.402834 0.706457 0.869587 Nd\n0.597166 0.293543 0.869587 Nd\n0.793543 0.902834 0.369587 Nd\n0.293543 0.402834 0.130413 Nd\n0.097166 0.793543 0.630413 Nd\n0.902834 0.206457 0.630413 Nd\n0.706457 0.597166 0.130413 Nd\n0.500000 0.000000 0.814347 Se\n0.500000 0.000000 0.314347 Se\n0.000000 0.500000 0.685653 Se\n0.000000 0.500000 0.185653 Se\n0.600559 0.302292 0.686822 Se\n0.197708 0.100559 0.186822 Se\n0.802292 0.899441 0.186822 Se\n0.399441 0.697708 0.686822 Se\n0.899441 0.197708 0.813178 Se\n0.302292 0.399441 0.313178 Se\n0.697708 0.600559 0.313178 Se\n0.100559 0.802292 0.813178 Se\n0.201110 0.097709 0.679153 Se\n0.402291 0.701110 0.179153 Se\n0.597709 0.298890 0.179153 Se\n0.798890 0.902291 0.679153 Se\n0.298890 0.402291 0.820847 Se\n0.097709 0.798890 0.320847 Se\n0.902291 0.201110 0.320847 Se\n0.701110 0.597709 0.820847 Se\n0.631451 0.815216 0.999331 Se\n0.684784 0.131451 0.499331 Se\n0.315216 0.868549 0.499331 Se\n0.368549 0.184784 0.999331 Se\n0.868549 0.684784 0.500669 Se\n0.815216 0.368549 0.000669 Se\n0.184784 0.631451 0.000669 Se\n0.131451 0.315216 0.500669 Se\n0.720278 0.077001 0.000191 Se\n0.422999 0.220278 0.500191 Se\n0.577001 0.779722 0.500191 Se\n0.279722 0.922999 0.000191 Se\n0.779722 0.422999 0.499809 Se\n0.077001 0.279722 0.999809 Se\n0.922999 0.720278 0.999809 Se\n0.220278 0.577001 0.499809 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Nd",
"Se"
],
"chemical_system": "Nd-Se",
"density": 6.56539176448449,
"density_atomic": 0.03896453166706582,
"volume": 1488.5332254364967,
"volume_molar": 15.455442430198959,
"formula_full": "Nd20 Se38",
"formula_reduced": "Nd10Se19",
"formula_anonymous": "A10B19",
"energy": -343.57945141,
"energy_per_atom": -5.923783644999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.64345141,
"band_gap": 0.4104999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0882352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.003000Z",
"spacegroup": 86
},
{
"id": "mp-645688",
"created_at": "2022-09-04T14:44:25.770154Z",
"structure_string": "Ce20 S38\n1.0\n8.930118 0.000000 0.000000\n0.000000 8.930118 0.000000\n0.000000 0.000000 15.990809\nCe S\n20 38\ndirect\n0.500000 0.000000 0.136845 Ce\n0.598654 0.709172 0.372040 Ce\n0.401346 0.290828 0.372040 Ce\n0.194584 0.896413 0.351842 Ce\n0.209172 0.901346 0.872040 Ce\n0.000000 0.500000 0.863155 Ce\n0.790828 0.098654 0.872040 Ce\n0.000000 0.500000 0.363155 Ce\n0.901346 0.790828 0.127960 Ce\n0.896413 0.805416 0.648158 Ce\n0.305416 0.603587 0.148158 Ce\n0.290828 0.598654 0.627960 Ce\n0.694584 0.396413 0.148158 Ce\n0.500000 0.000000 0.636845 Ce\n0.805416 0.103587 0.351842 Ce\n0.603587 0.694584 0.851842 Ce\n0.709172 0.401346 0.627960 Ce\n0.098654 0.209172 0.127960 Ce\n0.103587 0.194584 0.648158 Ce\n0.396413 0.305416 0.851842 Ce\n0.798682 0.098449 0.174495 S\n0.303606 0.602038 0.812782 S\n0.102038 0.196394 0.312782 S\n0.944241 0.278418 0.499183 S\n0.221582 0.444241 0.999183 S\n0.055759 0.721582 0.499183 S\n0.555759 0.221582 0.000817 S\n0.500000 0.000000 0.817344 S\n0.201318 0.901551 0.174495 S\n0.897962 0.803606 0.312782 S\n0.397962 0.303606 0.187218 S\n0.363635 0.827414 0.500069 S\n0.827414 0.636365 0.499931 S\n0.172586 0.363635 0.499931 S\n0.778418 0.555759 0.999183 S\n0.327414 0.136365 0.000069 S\n0.701318 0.401551 0.325505 S\n0.636365 0.172586 0.500069 S\n0.444241 0.778418 0.000817 S\n0.000000 0.500000 0.182656 S\n0.098449 0.201318 0.825505 S\n0.136365 0.672586 0.999931 S\n0.500000 0.500000 0.500000 S\n0.298682 0.598449 0.325505 S\n0.278418 0.055759 0.500817 S\n0.672586 0.863635 0.000069 S\n0.401551 0.298682 0.674495 S\n0.196394 0.897962 0.687218 S\n0.696394 0.397962 0.812782 S\n0.803606 0.102038 0.687218 S\n0.598449 0.701318 0.674495 S\n0.000000 0.000000 0.000000 S\n0.721582 0.944241 0.500817 S\n0.602038 0.696394 0.187218 S\n0.863635 0.327414 0.999931 S\n0.901551 0.798682 0.825505 S\n0.000000 0.500000 0.682656 S\n0.500000 0.000000 0.317344 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Ce",
"S"
],
"chemical_system": "Ce-S",
"density": 5.2357108927021905,
"density_atomic": 0.04548237791961312,
"volume": 1275.2191651569074,
"volume_molar": 13.240602262801005,
"formula_full": "Ce20 S38",
"formula_reduced": "Ce10S19",
"formula_anonymous": "A10B19",
"energy": -397.15427517,
"energy_per_atom": -6.847487502931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.04027517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.8387803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.202000Z",
"spacegroup": 86
},
{
"id": "mp-558229",
"created_at": "2022-09-04T14:42:44.024582Z",
"structure_string": "La20 S38\n1.0\n9.149499 0.000000 0.000000\n0.000000 9.149499 0.000000\n0.000000 0.000000 16.369360\nLa S\n20 38\ndirect\n0.291084 0.598185 0.627278 La\n0.901815 0.791084 0.127278 La\n0.194189 0.896390 0.351462 La\n0.401815 0.291084 0.372722 La\n0.208916 0.901815 0.872722 La\n0.896390 0.805811 0.648538 La\n0.500000 0.000000 0.637017 La\n0.305811 0.603610 0.148538 La\n0.708916 0.401815 0.627278 La\n0.500000 0.000000 0.137017 La\n0.098185 0.208916 0.127278 La\n0.000000 0.500000 0.362983 La\n0.791084 0.098185 0.872722 La\n0.103610 0.194189 0.648538 La\n0.000000 0.500000 0.862983 La\n0.598185 0.708916 0.372722 La\n0.396390 0.305811 0.851462 La\n0.603610 0.694189 0.851462 La\n0.694189 0.396390 0.148538 La\n0.805811 0.103610 0.351462 La\n0.897912 0.803725 0.312260 S\n0.803725 0.102088 0.687740 S\n0.201314 0.901087 0.174490 S\n0.168814 0.359479 0.500049 S\n0.500000 0.000000 0.317185 S\n0.948584 0.280399 0.498920 S\n0.719601 0.948584 0.501080 S\n0.780399 0.551416 0.998920 S\n0.359479 0.831186 0.499951 S\n0.701314 0.401087 0.325510 S\n0.401087 0.298686 0.674490 S\n0.102088 0.196275 0.312260 S\n0.640521 0.168814 0.499951 S\n0.901087 0.798686 0.825510 S\n0.500000 0.000000 0.817185 S\n0.331186 0.140521 0.999951 S\n0.303725 0.602088 0.812260 S\n0.397912 0.303725 0.187740 S\n0.551416 0.219601 0.001080 S\n0.051416 0.719601 0.498920 S\n0.668814 0.859479 0.999951 S\n0.798686 0.098913 0.174490 S\n0.500000 0.500000 0.500000 S\n0.831186 0.640521 0.500049 S\n0.000000 0.500000 0.182815 S\n0.219601 0.448584 0.998920 S\n0.280399 0.051416 0.501080 S\n0.602088 0.696275 0.187740 S\n0.140521 0.668814 0.000049 S\n0.696275 0.397912 0.812260 S\n0.448584 0.780399 0.001080 S\n0.196275 0.897912 0.687740 S\n0.598913 0.701314 0.674490 S\n0.098913 0.201314 0.825510 S\n0.000000 0.000000 0.000000 S\n0.000000 0.500000 0.682815 S\n0.859479 0.331186 0.000049 S\n0.298686 0.598913 0.325510 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"La",
"S"
],
"chemical_system": "La-S",
"density": 4.842963713027544,
"density_atomic": 0.042325457934331776,
"volume": 1370.333667505438,
"volume_molar": 14.228176265318595,
"formula_full": "La20 S38",
"formula_reduced": "La10S19",
"formula_anonymous": "A10B19",
"energy": -386.43289146,
"energy_per_atom": -6.662636059655172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.31889146,
"band_gap": 0.7225999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2088604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.790000Z",
"spacegroup": 86
},
{
"id": "mp-29832",
"created_at": "2022-09-04T14:43:18.722553Z",
"structure_string": "Sm20 Se38\n1.0\n9.240026 0.000000 0.000000\n0.000000 9.240026 0.000000\n0.000000 0.000000 16.894146\nSm Se\n20 38\ndirect\n0.303036 0.602883 0.143617 Sm\n0.897117 0.803036 0.643617 Sm\n0.102883 0.196964 0.643617 Sm\n0.696964 0.397117 0.143617 Sm\n0.196964 0.897117 0.356383 Sm\n0.602883 0.696964 0.856383 Sm\n0.397117 0.303036 0.856383 Sm\n0.803036 0.102883 0.356383 Sm\n0.292950 0.597550 0.630452 Sm\n0.902450 0.792950 0.130452 Sm\n0.097550 0.207050 0.130452 Sm\n0.707050 0.402450 0.630452 Sm\n0.207050 0.902450 0.869548 Sm\n0.597550 0.707050 0.369548 Sm\n0.402450 0.292950 0.369548 Sm\n0.792950 0.097550 0.869548 Sm\n0.000000 0.500000 0.867033 Sm\n0.000000 0.500000 0.367033 Sm\n0.500000 0.000000 0.632967 Sm\n0.500000 0.000000 0.132967 Sm\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.923265 0.279496 0.499957 Se\n0.220504 0.423265 0.999957 Se\n0.779496 0.576735 0.999957 Se\n0.076735 0.720504 0.499957 Se\n0.576735 0.220504 0.000043 Se\n0.279496 0.076735 0.500043 Se\n0.720504 0.923265 0.500043 Se\n0.423265 0.779496 0.000043 Se\n0.402392 0.298889 0.679565 Se\n0.201111 0.902392 0.179565 Se\n0.798889 0.097608 0.179565 Se\n0.597608 0.701111 0.679565 Se\n0.097608 0.201111 0.820435 Se\n0.298889 0.597608 0.320435 Se\n0.701111 0.402392 0.320435 Se\n0.902392 0.798889 0.820435 Se\n0.399507 0.302642 0.187147 Se\n0.197358 0.899507 0.687147 Se\n0.870420 0.313215 0.000657 Se\n0.186785 0.370420 0.500657 Se\n0.813215 0.629580 0.500657 Se\n0.129580 0.686785 0.000657 Se\n0.629580 0.186785 0.499343 Se\n0.313215 0.129580 0.999343 Se\n0.686785 0.870420 0.999343 Se\n0.370420 0.813215 0.499343 Se\n0.500000 0.000000 0.814000 Se\n0.500000 0.000000 0.314000 Se\n0.000000 0.500000 0.686000 Se\n0.000000 0.500000 0.186000 Se\n0.899507 0.802642 0.312853 Se\n0.697358 0.399507 0.812853 Se\n0.302642 0.600493 0.812853 Se\n0.100493 0.197358 0.312853 Se\n0.600493 0.697358 0.187147 Se\n0.802642 0.100493 0.687147 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Sm",
"Se"
],
"chemical_system": "Se-Sm",
"density": 6.916291031825516,
"density_atomic": 0.04021104540221862,
"volume": 1442.3897568402906,
"volume_molar": 14.976334735300696,
"formula_full": "Sm20 Se38",
"formula_reduced": "Sm10Se19",
"formula_anonymous": "A10B19",
"energy": -340.45718398,
"energy_per_atom": -5.869951447931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.52118398,
"band_gap": 0.2701000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0521051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.548000Z",
"spacegroup": 86
},
{
"id": "mp-1204382",
"created_at": "2022-09-04T14:47:32.013550Z",
"structure_string": "Tm20 S38\n1.0\n8.538601 0.000000 0.000000\n0.000000 8.538601 0.000000\n0.000000 0.000000 15.609595\nTm S\n20 38\ndirect\n0.500000 0.000000 0.134348 Tm\n0.500000 0.000000 0.634348 Tm\n0.000000 0.500000 0.365652 Tm\n0.000000 0.500000 0.865652 Tm\n0.303948 0.395036 0.145525 Tm\n0.696052 0.604964 0.145525 Tm\n0.895036 0.196052 0.645525 Tm\n0.104964 0.803948 0.645525 Tm\n0.196052 0.104964 0.354475 Tm\n0.803948 0.895036 0.354475 Tm\n0.604964 0.303948 0.854475 Tm\n0.395036 0.696052 0.854475 Tm\n0.098804 0.790718 0.128435 Tm\n0.901196 0.209282 0.128435 Tm\n0.290718 0.401196 0.628435 Tm\n0.709282 0.598804 0.628435 Tm\n0.401196 0.709282 0.371565 Tm\n0.598804 0.290718 0.371565 Tm\n0.209282 0.098804 0.871565 Tm\n0.790718 0.901196 0.871565 Tm\n0.319594 0.866901 0.000387 S\n0.680406 0.133099 0.000387 S\n0.366901 0.180406 0.500387 S\n0.633099 0.819594 0.500387 S\n0.180406 0.633099 0.499613 S\n0.819594 0.366901 0.499613 S\n0.133099 0.319594 0.999613 S\n0.866901 0.680406 0.999613 S\n0.558734 0.778361 0.000269 S\n0.441266 0.221639 0.000269 S\n0.278361 0.941266 0.500269 S\n0.721639 0.058734 0.500269 S\n0.941266 0.721639 0.499731 S\n0.058734 0.278361 0.499731 S\n0.221639 0.558734 0.999731 S\n0.778361 0.441266 0.999731 S\n0.600936 0.303470 0.188546 S\n0.399064 0.696530 0.188546 S\n0.803470 0.899064 0.688546 S\n0.196530 0.100936 0.688546 S\n0.899064 0.196530 0.311454 S\n0.100936 0.803470 0.311454 S\n0.696530 0.600936 0.811454 S\n0.303470 0.399064 0.811454 S\n0.798711 0.901587 0.178456 S\n0.201289 0.098413 0.178456 S\n0.401587 0.701289 0.678456 S\n0.598413 0.298711 0.678456 S\n0.701289 0.598413 0.321544 S\n0.298711 0.401587 0.321544 S\n0.098413 0.798711 0.821544 S\n0.901587 0.201289 0.821544 S\n0.000000 0.500000 0.185364 S\n0.000000 0.500000 0.685364 S\n0.500000 0.000000 0.314636 S\n0.500000 0.000000 0.814636 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 6.707691707946574,
"density_atomic": 0.05096393094506422,
"volume": 1138.0597792293574,
"volume_molar": 11.816476178989165,
"formula_full": "Tm20 S38",
"formula_reduced": "Tm10S19",
"formula_anonymous": "A10B19",
"energy": -367.54821905,
"energy_per_atom": -6.337038259482759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.43421905,
"band_gap": 0.5289000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0965914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.616000Z",
"spacegroup": 86
}
]
}