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=73",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=71",
"results": [
{
"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-14613",
"created_at": "2022-09-04T14:48:24.138034Z",
"structure_string": "Pr20 Se38\n1.0\n9.399526 0.000000 0.000000\n0.000000 9.399526 0.000000\n0.000000 0.000000 17.177861\nPr Se\n20 38\ndirect\n0.000000 0.500000 0.133423 Pr\n0.000000 0.500000 0.633423 Pr\n0.500000 0.000000 0.366577 Pr\n0.500000 0.000000 0.866577 Pr\n0.398003 0.303500 0.644358 Pr\n0.196500 0.898003 0.144358 Pr\n0.803500 0.101997 0.144358 Pr\n0.601997 0.696500 0.644358 Pr\n0.101997 0.196500 0.855642 Pr\n0.303500 0.601997 0.355642 Pr\n0.696500 0.398003 0.355642 Pr\n0.898003 0.803500 0.855642 Pr\n0.206644 0.902882 0.630210 Pr\n0.597118 0.706644 0.130210 Pr\n0.402882 0.293356 0.130210 Pr\n0.793356 0.097118 0.630210 Pr\n0.293356 0.597118 0.869790 Pr\n0.902882 0.793356 0.369790 Pr\n0.097118 0.206644 0.369790 Pr\n0.706644 0.402882 0.869790 Pr\n0.000000 0.500000 0.814419 Se\n0.000000 0.500000 0.314419 Se\n0.500000 0.000000 0.685581 Se\n0.500000 0.000000 0.185581 Se\n0.399289 0.302092 0.313243 Se\n0.197908 0.899289 0.813243 Se\n0.802092 0.100711 0.813243 Se\n0.600711 0.697908 0.313243 Se\n0.100711 0.197908 0.186757 Se\n0.302092 0.600711 0.686757 Se\n0.697908 0.399289 0.686757 Se\n0.899289 0.802092 0.186757 Se\n0.798950 0.097679 0.321314 Se\n0.402321 0.298950 0.821314 Se\n0.597679 0.701050 0.821314 Se\n0.201050 0.902321 0.321314 Se\n0.701050 0.402321 0.178686 Se\n0.097679 0.201050 0.678686 Se\n0.902321 0.798950 0.678686 Se\n0.298950 0.597679 0.178686 Se\n0.816165 0.632661 0.999183 Se\n0.867339 0.316165 0.499183 Se\n0.132661 0.683835 0.499183 Se\n0.183835 0.367339 0.999183 Se\n0.683835 0.867339 0.500817 Se\n0.632661 0.183835 0.000817 Se\n0.367339 0.816165 0.000817 Se\n0.316165 0.132661 0.500817 Se\n0.076086 0.720263 0.000206 Se\n0.779737 0.576086 0.500206 Se\n0.220263 0.423914 0.500206 Se\n0.923914 0.279737 0.000206 Se\n0.423914 0.779737 0.499794 Se\n0.720263 0.923914 0.999794 Se\n0.279737 0.076086 0.999794 Se\n0.576086 0.220263 0.499794 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Pr",
"Se"
],
"chemical_system": "Pr-Se",
"density": 6.36632890539385,
"density_atomic": 0.03821615610998805,
"volume": 1517.6827264645099,
"volume_molar": 15.758101737568717,
"formula_full": "Pr20 Se38",
"formula_reduced": "Pr10Se19",
"formula_anonymous": "A10B19",
"energy": -344.08587758,
"energy_per_atom": -5.932515130689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.14987758,
"band_gap": 0.3176999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0901878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:01.237000Z",
"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-8866",
"created_at": "2022-09-04T14:44:14.018139Z",
"structure_string": "La20 Se38\n1.0\n9.504438 0.000000 0.000000\n0.000000 9.504438 0.000000\n0.000000 0.000000 17.221018\nLa Se\n20 38\ndirect\n0.000000 0.500000 0.865638 La\n0.000000 0.500000 0.365638 La\n0.500000 0.000000 0.634362 La\n0.500000 0.000000 0.134362 La\n0.303503 0.398717 0.646115 La\n0.101283 0.803503 0.146115 La\n0.898717 0.196497 0.146115 La\n0.696497 0.601283 0.646115 La\n0.196497 0.101283 0.853885 La\n0.398717 0.696497 0.353885 La\n0.601283 0.303503 0.353885 La\n0.803503 0.898717 0.853885 La\n0.206164 0.096910 0.369691 La\n0.403090 0.706164 0.869691 La\n0.596910 0.293836 0.869691 La\n0.793836 0.903090 0.369691 La\n0.293836 0.403090 0.130309 La\n0.096910 0.793836 0.630309 La\n0.903090 0.206164 0.630309 La\n0.706164 0.596910 0.130309 La\n0.500000 0.000000 0.815913 Se\n0.500000 0.000000 0.315913 Se\n0.000000 0.500000 0.684087 Se\n0.000000 0.500000 0.184087 Se\n0.600858 0.302474 0.686115 Se\n0.197526 0.100858 0.186115 Se\n0.802474 0.899142 0.186115 Se\n0.399142 0.697526 0.686115 Se\n0.899142 0.197526 0.813885 Se\n0.302474 0.399142 0.313885 Se\n0.697526 0.600858 0.313885 Se\n0.100858 0.802474 0.813885 Se\n0.201562 0.097864 0.676759 Se\n0.402136 0.701562 0.176759 Se\n0.597864 0.298438 0.176759 Se\n0.798438 0.902136 0.676759 Se\n0.298438 0.402136 0.823241 Se\n0.097864 0.798438 0.323241 Se\n0.902136 0.201562 0.323241 Se\n0.701562 0.597864 0.823241 Se\n0.635700 0.819028 0.998992 Se\n0.680972 0.135700 0.498992 Se\n0.319028 0.864300 0.498992 Se\n0.364300 0.180972 0.998992 Se\n0.864300 0.680972 0.501008 Se\n0.819028 0.364300 0.001008 Se\n0.180972 0.635700 0.001008 Se\n0.135700 0.319028 0.501008 Se\n0.720837 0.075238 0.000402 Se\n0.424762 0.220837 0.500402 Se\n0.575238 0.779163 0.500402 Se\n0.279163 0.924762 0.000402 Se\n0.779163 0.424762 0.499598 Se\n0.075238 0.279163 0.999598 Se\n0.924762 0.720837 0.999598 Se\n0.220837 0.575238 0.499598 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
"La",
"Se"
],
"chemical_system": "La-Se",
"density": 6.168211111764692,
"density_atomic": 0.03728346684030246,
"volume": 1555.6493243622801,
"volume_molar": 16.1523089732906,
"formula_full": "La20 Se38",
"formula_reduced": "La10Se19",
"formula_anonymous": "A10B19",
"energy": -354.5712306,
"energy_per_atom": -6.113297079310344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.6352306,
"band_gap": 0.7679,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.174462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.115000Z",
"spacegroup": 86
},
{
"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-1196075",
"created_at": "2022-09-04T14:39:45.855002Z",
"structure_string": "Si20 H114 C38\n1.0\n10.376619 0.000000 0.000000\n-5.073701 13.293831 0.000000\n-2.644989 -5.787709 14.672013\nSi H C\n20 114 38\ndirect\n0.621188 0.395132 0.699362 Si\n0.378812 0.604868 0.300638 Si\n0.877345 0.492413 0.729539 Si\n0.122655 0.507587 0.270461 Si\n0.952638 0.667722 0.721761 Si\n0.047362 0.332278 0.278239 Si\n0.883951 0.780474 0.824441 Si\n0.116049 0.219526 0.175559 Si\n0.637715 0.690180 0.807748 Si\n0.362285 0.309820 0.192252 Si\n0.566105 0.514019 0.813596 Si\n0.433895 0.485981 0.186404 Si\n0.527168 0.199858 0.674361 Si\n0.472832 0.800142 0.325639 Si\n0.504477 0.090321 0.517902 Si\n0.495523 0.909679 0.482098 Si\n0.665311 0.171749 0.792749 Si\n0.334689 0.828251 0.207251 Si\n0.285819 0.144395 0.687225 Si\n0.714181 0.855605 0.312775 Si\n0.562801 0.362277 0.531006 H\n0.437199 0.637723 0.468994 H\n0.414579 0.366107 0.571879 H\n0.585421 0.633893 0.428121 H\n0.566756 0.488107 0.593801 H\n0.433244 0.511893 0.406199 H\n0.940169 0.342637 0.653719 H\n0.059831 0.657363 0.346281 H\n0.900734 0.402285 0.574569 H\n0.099266 0.597715 0.425431 H\n0.068556 0.469454 0.661731 H\n0.931444 0.530546 0.338269 H\n0.100068 0.552840 0.856625 H\n0.899932 0.447160 0.143375 H\n0.958719 0.562381 0.902505 H\n0.041281 0.437619 0.097495 H\n0.961750 0.434863 0.855513 H\n0.038250 0.565137 0.144487 H\n0.916073 0.606630 0.553580 H\n0.083927 0.393370 0.446420 H\n0.767332 0.631346 0.577408 H\n0.232668 0.368654 0.422592 H\n0.934468 0.741231 0.597065 H\n0.065532 0.258769 0.402935 H\n0.199917 0.813198 0.755208 H\n0.800083 0.186802 0.244792 H\n0.211498 0.729640 0.817609 H\n0.788502 0.270360 0.182391 H\n0.192176 0.684372 0.698772 H\n0.807824 0.315628 0.301228 H\n0.956981 0.868415 0.994219 H\n0.043019 0.131585 0.005781 H\n0.986471 0.749460 0.964353 H\n0.013529 0.250540 0.035647 H\n0.109073 0.868984 0.956138 H\n0.890927 0.131016 0.043862 H\n0.036210 0.957671 0.817015 H\n0.963790 0.042329 0.182985 H\n0.864668 0.899259 0.734244 H\n0.135332 0.100741 0.265756 H\n0.882856 0.961307 0.851210 H\n0.117144 0.038693 0.148790 H\n0.471879 0.734693 0.893496 H\n0.528121 0.265307 0.106504 H\n0.642034 0.775773 0.972278 H\n0.357966 0.224227 0.027722 H\n0.620386 0.853753 0.906090 H\n0.379614 0.146247 0.093910 H\n0.526857 0.766291 0.708730 H\n0.473143 0.233709 0.291270 H\n0.571044 0.666942 0.641050 H\n0.428956 0.333058 0.358950 H\n0.414547 0.627150 0.678265 H\n0.585453 0.372850 0.321735 H\n0.352154 0.530462 0.854830 H\n0.647846 0.469538 0.145170 H\n0.305056 0.466930 0.734832 H\n0.694944 0.533070 0.265168 H\n0.314921 0.392136 0.806114 H\n0.685079 0.607864 0.193886 H\n0.597518 0.458577 0.948614 H\n0.402482 0.541423 0.051386 H\n0.767314 0.549560 0.948941 H\n0.232686 0.450440 0.051059 H\n0.642828 0.598977 0.984225 H\n0.357172 0.401023 0.015775 H\n0.321885 0.040558 0.370479 H\n0.678115 0.959442 0.629521 H\n0.234712 0.031090 0.456522 H\n0.765288 0.968910 0.543478 H\n0.336980 0.159766 0.453192 H\n0.663020 0.840234 0.546808 H\n0.662663 0.250636 0.489932 H\n0.337337 0.749364 0.510068 H\n0.761801 0.177091 0.514099 H\n0.238199 0.822909 0.485901 H\n0.634392 0.127809 0.405477 H\n0.365608 0.872191 0.594523 H\n0.470461 0.024114 0.816470 H\n0.529539 0.975886 0.183530 H\n0.545187 0.967252 0.734350 H\n0.454813 0.032748 0.265650 H\n0.642733 0.025653 0.851965 H\n0.357267 0.974347 0.148035 H\n0.904152 0.168893 0.833247 H\n0.095848 0.831107 0.166753 H\n0.840114 0.130168 0.713042 H\n0.159886 0.869832 0.286958 H\n0.914686 0.268628 0.784760 H\n0.085314 0.731372 0.215240 H\n0.763350 0.354614 0.916725 H\n0.236650 0.645386 0.083275 H\n0.600256 0.264728 0.926524 H\n0.399744 0.735272 0.073476 H\n0.763970 0.253090 0.960726 H\n0.236030 0.746910 0.039274 H\n0.184763 0.184184 0.817293 H\n0.815237 0.815816 0.182707 H\n0.319126 0.138835 0.844785 H\n0.680874 0.861165 0.155215 H\n0.370907 0.273920 0.850750 H\n0.629093 0.726080 0.149250 H\n0.234716 0.285295 0.638205 H\n0.765284 0.714705 0.361795 H\n0.143783 0.155885 0.549984 H\n0.856217 0.844115 0.450016 H\n0.077495 0.186683 0.644757 H\n0.922505 0.813317 0.355243 H\n0.156761 0.956735 0.566621 H\n0.843239 0.043265 0.433379 H\n0.216999 0.950712 0.674889 H\n0.783001 0.049288 0.325111 H\n0.064793 0.978930 0.648975 H\n0.935207 0.021070 0.351025 H\n0.532791 0.403678 0.588316 C\n0.467209 0.596322 0.411684 C\n0.952611 0.419372 0.646118 C\n0.047389 0.580628 0.353882 C\n0.983610 0.512499 0.847157 C\n0.016390 0.487501 0.152843 C\n0.885269 0.660973 0.601239 C\n0.114731 0.339027 0.398761 C\n0.158404 0.729215 0.751936 C\n0.841596 0.270785 0.248064 C\n0.994492 0.819904 0.946270 C\n0.005508 0.180096 0.053730 C\n0.919776 0.911652 0.803875 C\n0.080224 0.088348 0.196125 C\n0.589152 0.770916 0.904711 C\n0.410848 0.229084 0.095289 C\n0.527274 0.686789 0.698375 C\n0.472726 0.313211 0.301625 C\n0.365193 0.470980 0.800027 C\n0.634807 0.529020 0.199973 C\n0.652135 0.531940 0.935032 C\n0.347865 0.468060 0.064968 C\n0.332595 0.078939 0.442711 C\n0.667405 0.921061 0.557289 C\n0.656176 0.169317 0.478843 C\n0.343824 0.830683 0.521157 C\n0.570748 0.033775 0.798420 C\n0.429252 0.966225 0.201580 C\n0.848179 0.186285 0.778927 C\n0.151821 0.813715 0.221073 C\n0.701039 0.271030 0.909953 C\n0.298961 0.728970 0.090047 C\n0.291476 0.190143 0.811777 C\n0.708524 0.809857 0.188223 C\n0.176489 0.198874 0.624092 C\n0.823511 0.801126 0.375908 C\n0.172138 0.993171 0.639781 C\n0.827862 0.006829 0.360219 C\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9295903798215616,
"density_atomic": 0.08498312939358257,
"volume": 2023.9311170034227,
"volume_molar": 7.086277950662001,
"formula_full": "Si20 H114 C38",
"formula_reduced": "Si10(H3C)19",
"formula_anonymous": "A10B19C57",
"energy": -876.44021058,
"energy_per_atom": -5.095582619651163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -876.44021058,
"band_gap": 3.123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.459000Z",
"spacegroup": 2
},
{
"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-532089",
"created_at": "2022-09-04T14:39:49.125256Z",
"structure_string": "Ca20 Er10 F69\n1.0\n8.783435 0.000000 0.000000\n-0.001118 8.784235 0.000000\n-0.058366 -0.081925 16.669872\nCa Er F\n20 10 69\ndirect\n0.807445 0.380593 0.836788 Ca\n0.622377 0.808916 0.838202 Ca\n0.380415 0.193992 0.836189 Ca\n0.305826 0.893677 0.331379 Ca\n0.305548 0.891246 0.667721 Ca\n0.192487 0.622474 0.837503 Ca\n0.108442 0.306789 0.332670 Ca\n0.106673 0.304570 0.668896 Ca\n0.000259 0.001326 0.178111 Ca\n0.000000 0.000000 0.500000 Ca\n0.999741 0.998674 0.821889 Ca\n0.893327 0.695430 0.331104 Ca\n0.891558 0.693211 0.667330 Ca\n0.807513 0.377526 0.162497 Ca\n0.694452 0.108754 0.332279 Ca\n0.694174 0.106323 0.668621 Ca\n0.619585 0.806008 0.163811 Ca\n0.500000 0.500000 0.000000 Ca\n0.377623 0.191084 0.161798 Ca\n0.192555 0.619407 0.163212 Ca\n0.500171 0.501384 0.679741 Er\n0.393224 0.189119 0.499699 Er\n0.189183 0.606744 0.499706 Er\n0.891934 0.685306 0.999799 Er\n0.810817 0.393256 0.500294 Er\n0.685319 0.108084 0.999703 Er\n0.606776 0.810881 0.500301 Er\n0.499829 0.498616 0.320259 Er\n0.314681 0.891916 0.000297 Er\n0.108066 0.314694 0.000201 Er\n0.776082 0.079743 0.877095 F\n0.696695 0.593018 0.758190 F\n0.705522 0.579237 0.919607 F\n0.592478 0.303965 0.757274 F\n0.576314 0.716390 0.622767 F\n0.581350 0.294465 0.919026 F\n0.499961 0.001099 0.581208 F\n0.500031 0.000587 0.751065 F\n0.497096 0.001743 0.918914 F\n0.423030 0.287278 0.621509 F\n0.407634 0.697340 0.758122 F\n0.355295 0.790835 0.500673 F\n0.420257 0.705223 0.919774 F\n0.284420 0.574355 0.377507 F\n0.303449 0.408238 0.757297 F\n0.286388 0.578802 0.621847 F\n0.204552 0.101761 0.260737 F\n0.294775 0.418200 0.919242 F\n0.206987 0.082699 0.420360 F\n0.209191 0.355240 0.497086 F\n0.206859 0.085519 0.579866 F\n0.220461 0.913258 0.877887 F\n0.204331 0.099948 0.739787 F\n0.101022 0.796274 0.259935 F\n0.082694 0.224143 0.123048 F\n0.084872 0.792884 0.419944 F\n0.083499 0.793152 0.579459 F\n0.999709 0.500844 0.081118 F\n0.100669 0.794861 0.738948 F\n0.000372 0.500407 0.249007 F\n0.083560 0.220228 0.878083 F\n0.997533 0.501652 0.418832 F\n0.002467 0.498348 0.581168 F\n0.916440 0.779772 0.121917 F\n0.999628 0.499593 0.750993 F\n0.899331 0.205139 0.261052 F\n0.000291 0.499156 0.918882 F\n0.853063 0.294086 0.000076 F\n0.916501 0.206848 0.420541 F\n0.915128 0.207116 0.580056 F\n0.917306 0.775857 0.876952 F\n0.898978 0.203726 0.740065 F\n0.795669 0.900052 0.260213 F\n0.779539 0.086742 0.122113 F\n0.793141 0.914481 0.420134 F\n0.790809 0.644760 0.502914 F\n0.793013 0.917301 0.579640 F\n0.705863 0.853009 0.997006 F\n0.705225 0.581800 0.080758 F\n0.795448 0.898239 0.739263 F\n0.713612 0.421198 0.378153 F\n0.696551 0.591762 0.242703 F\n0.715580 0.425645 0.622493 F\n0.579743 0.294777 0.080226 F\n0.644705 0.209165 0.499327 F\n0.592366 0.302660 0.241878 F\n0.576970 0.712722 0.378491 F\n0.502904 0.998257 0.081086 F\n0.499969 0.999413 0.248935 F\n0.500039 0.998901 0.418792 F\n0.500000 0.500000 0.500000 F\n0.418650 0.705535 0.080974 F\n0.423686 0.283610 0.377233 F\n0.407522 0.696035 0.242726 F\n0.294137 0.146991 0.002994 F\n0.294478 0.420763 0.080393 F\n0.303305 0.406982 0.241810 F\n0.223918 0.920257 0.122905 F\n0.146937 0.705914 0.999924 F\n",
"nsites": 99,
"nelements": 3,
"elements": [
"Ca",
"Er",
"F"
],
"chemical_system": "Ca-Er-F",
"density": 4.886736791862197,
"density_atomic": 0.07697232272023692,
"volume": 1286.1765957073262,
"volume_molar": 7.823774244007202,
"formula_full": "Ca20 Er10 F69",
"formula_reduced": "Ca20Er10F69",
"formula_anonymous": "A10B20C69",
"energy": -642.34636845,
"energy_per_atom": -6.488347156060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.46836845,
"band_gap": 0.6097999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0006734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.648000Z",
"spacegroup": 2
},
{
"id": "mp-32697",
"created_at": "2022-09-04T14:42:47.837564Z",
"structure_string": "Y10 H21\n1.0\n6.378616 0.000000 0.000000\n-2.110565 7.054973 0.000000\n-1.073817 -2.232061 7.849895\nY H\n10 21\ndirect\n0.701251 0.653069 0.900191 Y\n0.500466 0.250001 0.500079 Y\n0.297351 0.851602 0.099324 Y\n0.702649 0.148398 0.900676 Y\n0.100477 0.449280 0.699778 Y\n0.499534 0.749999 0.499921 Y\n0.900019 0.049590 0.297334 Y\n0.298749 0.346931 0.099809 Y\n0.099981 0.950410 0.702666 Y\n0.899523 0.550720 0.300222 Y\n0.550717 0.975058 0.349562 H\n0.350868 0.575289 0.950819 H\n0.149147 0.173849 0.549469 H\n0.649132 0.424711 0.049181 H\n0.549072 0.475060 0.348663 H\n0.449283 0.024942 0.650438 H\n0.949486 0.769477 0.153128 H\n0.359449 0.077148 0.948676 H\n0.640551 0.922852 0.051324 H\n0.149690 0.676568 0.550117 H\n0.250009 0.624348 0.249098 H\n0.749991 0.375652 0.750902 H\n0.948826 0.282027 0.153039 H\n0.050514 0.230523 0.846872 H\n0.450928 0.524940 0.651337 H\n0.850853 0.826151 0.450531 H\n0.255668 0.127619 0.255962 H\n0.744332 0.872381 0.744038 H\n0.000000 0.000000 0.000000 H\n0.051174 0.717973 0.846961 H\n0.850310 0.323432 0.449883 H\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Y",
"H"
],
"chemical_system": "H-Y",
"density": 4.278704658390494,
"density_atomic": 0.08775584092770194,
"volume": 353.2528396091548,
"volume_molar": 6.862381690309785,
"formula_full": "Y10 H21",
"formula_reduced": "Y10H21",
"formula_anonymous": "A10B21",
"energy": -160.76805446999998,
"energy_per_atom": -5.186066273225806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.00905447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.183000Z",
"spacegroup": 2
},
{
"id": "mp-648832",
"created_at": "2022-09-04T14:45:54.087691Z",
"structure_string": "Sm20 Pd42\n1.0\n-5.849012 0.000000 0.000000\n2.923411 12.585936 0.000000\n-0.008151 -0.258292 -16.736603\nSm Pd\n20 42\ndirect\n0.538039 0.068791 0.279651 Sm\n0.315707 0.628973 0.198217 Sm\n0.461961 0.931209 0.720349 Sm\n0.428871 0.857655 0.019249 Sm\n0.721851 0.448317 0.078943 Sm\n0.237594 0.473494 0.648090 Sm\n0.278149 0.551683 0.921057 Sm\n0.144910 0.290915 0.355728 Sm\n0.649673 0.297205 0.519099 Sm\n0.881273 0.761561 0.869435 Sm\n0.042597 0.084928 0.593864 Sm\n0.350327 0.702795 0.480901 Sm\n0.924639 0.851666 0.186866 Sm\n0.571129 0.142345 0.980751 Sm\n0.075361 0.148334 0.813134 Sm\n0.957403 0.915072 0.406136 Sm\n0.118727 0.238439 0.130565 Sm\n0.762406 0.526506 0.351910 Sm\n0.684293 0.371027 0.801783 Sm\n0.855090 0.709085 0.644272 Sm\n0.069318 0.668887 0.047544 Pd\n0.152802 0.302426 0.524582 Pd\n0.383376 0.766683 0.839291 Pd\n0.042453 0.076705 0.273114 Pd\n0.312861 0.114130 0.438656 Pd\n0.640191 0.282412 0.335939 Pd\n0.616624 0.233317 0.160709 Pd\n0.738600 0.476015 0.644965 Pd\n0.957547 0.923295 0.726886 Pd\n0.377951 0.255041 0.676286 Pd\n0.261400 0.523985 0.355035 Pd\n0.056433 0.115823 0.983415 Pd\n0.813912 0.624928 0.197754 Pd\n0.847198 0.697574 0.475418 Pd\n0.768674 0.538767 0.921823 Pd\n0.271332 0.031508 0.117504 Pd\n0.600802 0.669081 0.047041 Pd\n0.449135 0.407091 0.226681 Pd\n0.359809 0.717588 0.664061 Pd\n0.760836 0.031922 0.117521 Pd\n0.565594 0.134358 0.790233 Pd\n0.544781 0.088587 0.591152 Pd\n0.186088 0.375072 0.802246 Pd\n0.876300 0.255160 0.676610 Pd\n0.239164 0.968078 0.882479 Pd\n0.000000 0.500000 0.500000 Pd\n0.197456 0.887593 0.560674 Pd\n0.622049 0.744959 0.323714 Pd\n0.958192 0.406892 0.226508 Pd\n0.399198 0.330919 0.952959 Pd\n0.231326 0.461233 0.078177 Pd\n0.943567 0.884177 0.016585 Pd\n0.434406 0.865642 0.209767 Pd\n0.123700 0.744840 0.323390 Pd\n0.455219 0.911413 0.408848 Pd\n0.802544 0.112407 0.439326 Pd\n0.930682 0.331113 0.952456 Pd\n0.728668 0.968492 0.882496 Pd\n0.500000 0.500000 0.500000 Pd\n0.041808 0.593108 0.773492 Pd\n0.550865 0.592909 0.773319 Pd\n0.687139 0.885870 0.561344 Pd\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Sm",
"Pd"
],
"chemical_system": "Pd-Sm",
"density": 10.077013458520756,
"density_atomic": 0.05032182041521647,
"volume": 1232.069895095692,
"volume_molar": 11.967255378104339,
"formula_full": "Sm20 Pd42",
"formula_reduced": "Sm10Pd21",
"formula_anonymous": "A10B21",
"energy": -364.64268914,
"energy_per_atom": -5.881333695806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.64268914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.465000Z",
"spacegroup": 2
},
{
"id": "mp-662804",
"created_at": "2022-09-04T14:42:38.344515Z",
"structure_string": "Sm20 Pd42\n1.0\n5.858227 0.000213 -0.000616\n-2.928632 12.595436 -0.182823\n-0.001767 0.013993 16.748874\nSm Pd\n20 42\ndirect\n0.534211 0.067394 0.279849 Sm\n0.314492 0.628265 0.198450 Sm\n0.469235 0.932165 0.720073 Sm\n0.429883 0.857720 0.019012 Sm\n0.722035 0.448108 0.079059 Sm\n0.235817 0.473284 0.648275 Sm\n0.274089 0.552337 0.921470 Sm\n0.142700 0.287698 0.355781 Sm\n0.646897 0.296895 0.519625 Sm\n0.882113 0.762677 0.869767 Sm\n0.043736 0.084212 0.594210 Sm\n0.349338 0.702879 0.481142 Sm\n0.925611 0.851560 0.186562 Sm\n0.571241 0.143055 0.980784 Sm\n0.072639 0.147597 0.813316 Sm\n0.957915 0.915341 0.406025 Sm\n0.118844 0.237617 0.130947 Sm\n0.761516 0.524961 0.352496 Sm\n0.686873 0.371478 0.803063 Sm\n0.854049 0.712255 0.644440 Sm\n0.068560 0.669287 0.046631 Pd\n0.148990 0.301758 0.524732 Pd\n0.384122 0.767039 0.839024 Pd\n0.037921 0.074388 0.272456 Pd\n0.312418 0.112353 0.439895 Pd\n0.639668 0.281262 0.336856 Pd\n0.615859 0.232263 0.160885 Pd\n0.737852 0.477438 0.645049 Pd\n0.965729 0.925125 0.728331 Pd\n0.377919 0.255023 0.676844 Pd\n0.259763 0.522061 0.356186 Pd\n0.059815 0.120121 0.982994 Pd\n0.813156 0.624682 0.197020 Pd\n0.846235 0.697357 0.475418 Pd\n0.767204 0.539820 0.921635 Pd\n0.272257 0.031984 0.116450 Pd\n0.599725 0.669451 0.047221 Pd\n0.447220 0.406033 0.227356 Pd\n0.356052 0.717698 0.663813 Pd\n0.762782 0.032290 0.117303 Pd\n0.566442 0.135102 0.791123 Pd\n0.545522 0.088044 0.591954 Pd\n0.188352 0.374013 0.803874 Pd\n0.876338 0.254966 0.676711 Pd\n0.240226 0.968297 0.882976 Pd\n0.998056 0.500056 0.500680 Pd\n0.201324 0.887574 0.559879 Pd\n0.621608 0.744016 0.323760 Pd\n0.955769 0.406230 0.227143 Pd\n0.399297 0.332050 0.954228 Pd\n0.229178 0.462123 0.079477 Pd\n0.942591 0.882536 0.017061 Pd\n0.431697 0.864370 0.209111 Pd\n0.122124 0.744187 0.323814 Pd\n0.456001 0.911077 0.407241 Pd\n0.800219 0.112536 0.440070 Pd\n0.930671 0.332066 0.954158 Pd\n0.730218 0.968042 0.883330 Pd\n0.497997 0.499609 0.500452 Pd\n0.040547 0.592946 0.773257 Pd\n0.549628 0.593058 0.773177 Pd\n0.688635 0.887427 0.559636 Pd\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Sm",
"Pd"
],
"chemical_system": "Pd-Sm",
"density": 10.04600119335003,
"density_atomic": 0.050166953733236326,
"volume": 1235.8733266860513,
"volume_molar": 12.004198604569138,
"formula_full": "Sm20 Pd42",
"formula_reduced": "Sm10Pd21",
"formula_anonymous": "A10B21",
"energy": -364.67034316,
"energy_per_atom": -5.881779728387097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.67034316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.407000Z",
"spacegroup": 12
}
]
}