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=id&page=11498",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11496",
"results": [
{
"id": "mp-831268",
"created_at": "2022-09-04T14:42:26.505094Z",
"structure_string": "Mn2 H24 S4 N4 O20\n1.0\n5.441139 0.000000 0.000000\n0.000000 6.252487 0.000000\n0.000000 0.660066 15.508780\nMn H S N O\n2 24 4 4 20\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.392560 0.863334 0.787245 H\n0.780455 0.798387 0.627603 H\n0.107440 0.863334 0.287245 H\n0.719545 0.798387 0.127603 H\n0.934833 0.783970 0.541241 H\n0.565167 0.783970 0.041241 H\n0.303212 0.686533 0.933143 H\n0.196788 0.686533 0.433143 H\n0.417960 0.596900 0.783624 H\n0.284437 0.601520 0.529014 H\n0.082040 0.596900 0.283624 H\n0.215563 0.601520 0.029014 H\n0.784437 0.398480 0.970986 H\n0.917960 0.403100 0.716376 H\n0.715563 0.398480 0.470986 H\n0.582040 0.403100 0.216376 H\n0.803212 0.313467 0.566857 H\n0.696788 0.313467 0.066857 H\n0.434833 0.216030 0.958759 H\n0.065167 0.216030 0.458759 H\n0.280455 0.201613 0.872397 H\n0.892560 0.136666 0.712755 H\n0.219545 0.201613 0.372397 H\n0.607440 0.136666 0.212755 H\n0.766095 0.745956 0.825913 S\n0.733905 0.745956 0.325913 S\n0.266095 0.254044 0.674087 S\n0.233905 0.254044 0.174087 S\n0.458356 0.727577 0.819302 N\n0.041644 0.727577 0.319302 N\n0.958356 0.272423 0.680698 N\n0.541644 0.272423 0.180698 N\n0.808127 0.932697 0.879475 O\n0.691873 0.932697 0.379475 O\n0.869016 0.785403 0.738806 O\n0.765439 0.793556 0.564305 O\n0.630984 0.785403 0.238806 O\n0.734561 0.793556 0.064305 O\n0.267780 0.727989 0.993160 O\n0.232220 0.727989 0.493160 O\n0.843937 0.541505 0.865648 O\n0.656063 0.541505 0.365648 O\n0.343937 0.458495 0.634352 O\n0.156063 0.458495 0.134352 O\n0.767780 0.272011 0.506840 O\n0.732220 0.272011 0.006840 O\n0.265439 0.206444 0.935695 O\n0.369016 0.214597 0.761194 O\n0.234561 0.206444 0.435695 O\n0.130984 0.214597 0.261194 O\n0.308127 0.067303 0.620525 O\n0.191873 0.067303 0.120525 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Mn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-S",
"density": 2.009009035074896,
"density_atomic": 0.10234662043045227,
"volume": 527.618789686316,
"volume_molar": 5.884064109466353,
"formula_full": "Mn2 H24 S4 N4 O20",
"formula_reduced": "MnH12S2(NO5)2",
"formula_anonymous": "AB2C2D10E12",
"energy": -318.0194101,
"energy_per_atom": -5.889248335185186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.4994101,
"band_gap": 2.5769,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9994851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.752000Z",
"spacegroup": 14
},
{
"id": "mp-831269",
"created_at": "2022-09-04T14:43:09.162689Z",
"structure_string": "V28 O70\n1.0\n4.910474 0.000000 0.000000\n0.000000 15.336526 0.000000\n0.000000 6.685485 19.970588\nV O\n28 70\ndirect\n0.074053 0.934094 0.654886 V\n0.079976 0.856153 0.817940 V\n0.889735 0.905981 0.518856 V\n0.088596 0.700820 0.971776 V\n0.925947 0.934094 0.154886 V\n0.920024 0.856153 0.317940 V\n0.082357 0.720247 0.611515 V\n0.153326 0.596173 0.768789 V\n0.110265 0.905981 0.018856 V\n0.911404 0.700820 0.471776 V\n0.084237 0.491176 0.930030 V\n0.917643 0.720247 0.111515 V\n0.084237 0.508824 0.569970 V\n0.153326 0.403827 0.731211 V\n0.846674 0.596173 0.268789 V\n0.915763 0.491176 0.430030 V\n0.082357 0.279753 0.888485 V\n0.915763 0.508824 0.069970 V\n0.088596 0.299180 0.528224 V\n0.889735 0.094019 0.981144 V\n0.846674 0.403827 0.231211 V\n0.917643 0.279753 0.388485 V\n0.079976 0.143847 0.682060 V\n0.074053 0.065906 0.845114 V\n0.911404 0.299180 0.028224 V\n0.110265 0.094019 0.481144 V\n0.920024 0.143847 0.182060 V\n0.925947 0.065906 0.345114 V\n0.976409 0.995409 0.943158 O\n0.966588 0.960740 0.829181 O\n0.401085 0.937573 0.654450 O\n0.408547 0.858406 0.820072 O\n0.023591 0.995409 0.443158 O\n0.980352 0.854368 0.735933 O\n0.967136 0.759939 0.889293 O\n0.415230 0.705748 0.967238 O\n0.564557 0.903029 0.510714 O\n0.976706 0.839738 0.612088 O\n0.033412 0.960740 0.329181 O\n0.012912 0.794090 0.511471 O\n0.988742 0.580891 0.971592 O\n0.383898 0.664125 0.780505 O\n0.598915 0.937573 0.154450 O\n0.591453 0.858406 0.320072 O\n0.408293 0.715226 0.618621 O\n0.959359 0.657491 0.694781 O\n0.019648 0.854368 0.235933 O\n0.032864 0.759939 0.389293 O\n0.961231 0.551239 0.846056 O\n0.584770 0.705748 0.467238 O\n0.410258 0.496755 0.923170 O\n0.435443 0.903029 0.010714 O\n0.023294 0.839738 0.112088 O\n0.990931 0.629901 0.570090 O\n0.310739 0.500000 0.750000 O\n0.987088 0.794090 0.011471 O\n0.011258 0.580891 0.471592 O\n0.616102 0.664125 0.280505 O\n0.990931 0.370099 0.929910 O\n0.591707 0.715226 0.118621 O\n0.410258 0.503245 0.576830 O\n0.961231 0.448761 0.653944 O\n0.040641 0.657491 0.194781 O\n0.959359 0.342509 0.805219 O\n0.038769 0.551239 0.346056 O\n0.589742 0.496755 0.423170 O\n0.408293 0.284774 0.881379 O\n0.009069 0.629901 0.070090 O\n0.383898 0.335875 0.719495 O\n0.988742 0.419109 0.528408 O\n0.012912 0.205910 0.988529 O\n0.689261 0.500000 0.250000 O\n0.009069 0.370099 0.429910 O\n0.976706 0.160262 0.887912 O\n0.564557 0.096971 0.989286 O\n0.589742 0.503245 0.076830 O\n0.415230 0.294252 0.532762 O\n0.038769 0.448761 0.153944 O\n0.967136 0.240061 0.610707 O\n0.980352 0.145632 0.764067 O\n0.040641 0.342509 0.305219 O\n0.591707 0.284774 0.381379 O\n0.408547 0.141594 0.679928 O\n0.401085 0.062427 0.845550 O\n0.616102 0.335875 0.219495 O\n0.011258 0.419109 0.028408 O\n0.987088 0.205910 0.488529 O\n0.966588 0.039260 0.670819 O\n0.023294 0.160262 0.387912 O\n0.435443 0.096971 0.489286 O\n0.584770 0.294252 0.032762 O\n0.032864 0.240061 0.110707 O\n0.019648 0.145632 0.264067 O\n0.976409 0.004591 0.556842 O\n0.591453 0.141594 0.179928 O\n0.598915 0.062427 0.345550 O\n0.033412 0.039260 0.170819 O\n0.023591 0.004591 0.056842 O\n",
"nsites": 98,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.811388185680432,
"density_atomic": 0.06516056066479876,
"volume": 1503.977237153238,
"volume_molar": 9.242002675482349,
"formula_full": "V28 O70",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -822.48570795,
"energy_per_atom": -8.392711305612245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -726.79570795,
"band_gap": 2.0627,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1151688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.692000Z",
"spacegroup": 13
},
{
"id": "mp-831270",
"created_at": "2022-09-04T14:46:36.091812Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n3.184987 14.233094 0.000000\n-3.184987 14.233094 0.000000\n0.000000 0.022913 8.334236\nLi Mn B O\n10 12 12 36\ndirect\n0.745258 0.745258 0.711433 Li\n0.929395 0.929395 0.663946 Li\n0.429663 0.429663 0.657461 Li\n0.075291 0.075291 0.631409 Li\n0.575125 0.575125 0.633545 Li\n0.495221 0.495221 0.212428 Li\n0.179853 0.179853 0.162010 Li\n0.679089 0.679089 0.158653 Li\n0.324820 0.324820 0.134031 Li\n0.825540 0.825540 0.131069 Li\n0.250999 0.755473 0.874497 Mn\n0.755473 0.250999 0.874497 Mn\n0.407450 0.911624 0.819196 Mn\n0.911624 0.407450 0.819196 Mn\n0.582200 0.090603 0.805932 Mn\n0.090603 0.582200 0.805932 Mn\n0.005109 0.501457 0.374415 Mn\n0.501457 0.005109 0.374415 Mn\n0.156870 0.662146 0.319537 Mn\n0.662146 0.156870 0.319537 Mn\n0.333083 0.839336 0.305243 Mn\n0.839336 0.333083 0.305243 Mn\n0.583533 0.583533 0.998340 B\n0.085556 0.085556 0.995457 B\n0.416205 0.416205 0.998088 B\n0.914735 0.914735 0.991527 B\n0.744824 0.255377 0.507542 B\n0.255377 0.744824 0.507542 B\n0.665556 0.665556 0.497139 B\n0.833489 0.833489 0.497032 B\n0.335576 0.335576 0.497191 B\n0.165321 0.165321 0.491949 B\n0.505572 0.994525 0.007656 B\n0.994525 0.505572 0.007656 B\n0.465185 0.465185 0.988741 O\n0.631843 0.631843 0.980622 O\n0.134345 0.134345 0.975768 O\n0.962500 0.962500 0.962384 O\n0.554428 0.554428 0.863112 O\n0.056248 0.056248 0.860557 O\n0.884434 0.884434 0.860742 O\n0.959996 0.500004 0.858482 O\n0.500004 0.959996 0.858482 O\n0.389331 0.389331 0.859993 O\n0.645367 0.645367 0.649381 O\n0.316183 0.316183 0.648857 O\n0.812345 0.812345 0.647739 O\n0.146549 0.146549 0.645545 O\n0.722467 0.222039 0.646047 O\n0.222039 0.722467 0.646047 O\n0.798036 0.300203 0.522138 O\n0.300203 0.798036 0.522138 O\n0.714513 0.714513 0.486048 O\n0.882034 0.882034 0.480074 O\n0.384116 0.384116 0.475797 O\n0.213190 0.213190 0.464555 O\n0.305855 0.305855 0.363327 O\n0.804677 0.804677 0.360856 O\n0.637930 0.637930 0.360664 O\n0.135714 0.135714 0.359519 O\n0.711573 0.248499 0.358280 O\n0.248499 0.711573 0.358280 O\n0.562649 0.562649 0.150321 O\n0.065690 0.065690 0.145943 O\n0.395227 0.395227 0.148484 O\n0.896631 0.896631 0.146611 O\n0.472759 0.971627 0.146224 O\n0.971627 0.472759 0.146224 O\n0.049673 0.548428 0.022419 O\n0.548428 0.049672 0.022419 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1521699213725585,
"density_atomic": 0.09263930080159133,
"volume": 755.6188290963177,
"volume_molar": 6.500632785320584,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.1839936900001,
"energy_per_atom": -8.002628481285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.43599369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0004713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.083000Z",
"spacegroup": 8
},
{
"id": "mp-831271",
"created_at": "2022-09-04T14:45:36.433208Z",
"structure_string": "Li1 Fe3 O3 F4\n1.0\n3.350876 -4.203305 0.000000\n3.350876 4.203305 0.000000\n-1.921709 0.000000 5.020277\nLi Fe O F\n1 3 3 4\ndirect\n0.984107 0.984107 0.984107 Li\n0.534353 0.154435 0.534353 Fe\n0.534353 0.534353 0.154435 Fe\n0.154435 0.534353 0.534353 Fe\n0.766441 0.383486 0.383486 O\n0.383486 0.383486 0.766441 O\n0.383486 0.766441 0.383486 O\n0.818840 0.183114 0.818840 F\n0.251479 0.251479 0.251479 F\n0.818840 0.818840 0.183114 F\n0.183114 0.818840 0.818840 F\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.5046097345983567,
"density_atomic": 0.07778318953025203,
"volume": 141.41873155923744,
"volume_molar": 7.742213705003475,
"formula_full": "Li1 Fe3 O3 F4",
"formula_reduced": "LiFe3O3F4",
"formula_anonymous": "AB3C3D4",
"energy": -74.11202588,
"energy_per_atom": -6.737456898181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.43502588,
"band_gap": 2.4469,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9998881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.095000Z",
"spacegroup": 160
},
{
"id": "mp-8313",
"created_at": "2022-09-04T14:44:59.745623Z",
"structure_string": "Cs4 Li4 Ge2 O8\n1.0\n5.744546 0.000000 0.000000\n0.356017 5.886724 0.000000\n2.241632 0.795842 9.366214\nCs Li Ge O\n4 4 2 8\ndirect\n0.214323 0.266301 0.987766 Cs\n0.785677 0.733699 0.012234 Cs\n0.485315 0.855146 0.707876 Cs\n0.514685 0.144854 0.292124 Cs\n0.066801 0.813217 0.559677 Li\n0.933199 0.186783 0.440323 Li\n0.694122 0.587199 0.420368 Li\n0.305878 0.412801 0.579632 Li\n0.862924 0.317280 0.704728 Ge\n0.137076 0.682720 0.295272 Ge\n0.018113 0.569671 0.711317 O\n0.981887 0.430329 0.288683 O\n0.903459 0.862335 0.398620 O\n0.096541 0.137665 0.601380 O\n0.734790 0.199058 0.878289 O\n0.265210 0.800942 0.121711 O\n0.353436 0.639780 0.406621 O\n0.646564 0.360220 0.593379 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Ge",
"O"
],
"chemical_system": "Cs-Ge-Li-O",
"density": 4.365398180053224,
"density_atomic": 0.05683018148941107,
"volume": 316.733107800366,
"volume_molar": 10.596729769589212,
"formula_full": "Cs4 Li4 Ge2 O8",
"formula_reduced": "Cs2Li2GeO4",
"formula_anonymous": "AB2C2D4",
"energy": -97.93952899,
"energy_per_atom": -5.441084943888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.44352899,
"band_gap": 3.5457,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.729000Z",
"spacegroup": 2
},
{
"id": "mp-8314",
"created_at": "2022-09-04T14:39:42.682529Z",
"structure_string": "Cs4 Na2 As2 O8\n1.0\n6.277639 0.000000 0.000000\n0.000000 6.179295 0.000000\n0.000000 0.367250 8.410844\nCs Na As O\n4 2 2 8\ndirect\n0.250000 0.160919 0.814381 Cs\n0.750000 0.839081 0.185619 Cs\n0.250000 0.704480 0.509360 Cs\n0.750000 0.295520 0.490640 Cs\n0.750000 0.361493 0.976087 Na\n0.250000 0.638507 0.023913 Na\n0.250000 0.212456 0.239991 As\n0.750000 0.787544 0.760009 As\n0.971648 0.648403 0.833882 O\n0.471648 0.351597 0.166118 O\n0.028352 0.351597 0.166118 O\n0.528352 0.648403 0.833882 O\n0.750000 0.049868 0.825532 O\n0.750000 0.792916 0.554501 O\n0.250000 0.950132 0.174468 O\n0.250000 0.207084 0.445499 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Na",
"As",
"O"
],
"chemical_system": "As-Cs-Na-O",
"density": 4.353751908008762,
"density_atomic": 0.04903939888395898,
"volume": 326.2682733501792,
"volume_molar": 12.28020917273085,
"formula_full": "Cs4 Na2 As2 O8",
"formula_reduced": "Cs2NaAsO4",
"formula_anonymous": "ABC2D4",
"energy": -87.66247021,
"energy_per_atom": -5.478904388125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.16647021,
"band_gap": 3.5373,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.943000Z",
"spacegroup": 11
},
{
"id": "mp-8315",
"created_at": "2022-09-04T14:39:26.006051Z",
"structure_string": "Li2 Sm2 Al2 F12\n1.0\n2.464585 -4.268786 0.000000\n2.464585 4.268786 0.000000\n0.000000 0.000000 11.082318\nLi Sm Al F\n2 2 2 12\ndirect\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.250000 Li\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.359796 0.331048 0.344360 F\n0.668952 0.028748 0.344360 F\n0.359796 0.028748 0.155640 F\n0.331048 0.359796 0.655640 F\n0.028748 0.668952 0.655640 F\n0.971252 0.331048 0.155640 F\n0.668952 0.640204 0.155640 F\n0.331048 0.971252 0.844360 F\n0.640204 0.668952 0.844360 F\n0.640204 0.971252 0.655640 F\n0.028748 0.359796 0.844360 F\n0.971252 0.640204 0.344360 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Sm",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Sm",
"density": 4.247996849868466,
"density_atomic": 0.07719047565667914,
"volume": 233.18939087846513,
"volume_molar": 7.801662975604317,
"formula_full": "Li2 Sm2 Al2 F12",
"formula_reduced": "LiSmAlF6",
"formula_anonymous": "ABCD6",
"energy": -108.33497407,
"energy_per_atom": -6.018609670555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.79097407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5611242,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.956000Z",
"spacegroup": 182
},
{
"id": "mp-832",
"created_at": "2022-09-04T14:46:06.556879Z",
"structure_string": "Ho1 Pd1\n1.0\n3.496938 0.000000 0.000000\n0.000000 3.496938 0.000000\n0.000000 0.000000 3.496938\nHo Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ho",
"Pd"
],
"chemical_system": "Ho-Pd",
"density": 10.536967445176872,
"density_atomic": 0.04676987383712791,
"volume": 42.76256991765317,
"volume_molar": 12.876110765172449,
"formula_full": "Ho1 Pd1",
"formula_reduced": "HoPd",
"formula_anonymous": "AB",
"energy": -11.58904042,
"energy_per_atom": -5.79452021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.58904042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.528000Z",
"spacegroup": 221
},
{
"id": "mp-8320",
"created_at": "2022-09-04T14:42:19.233414Z",
"structure_string": "Sm2 Sc2 Si2\n1.0\n-2.130891 2.130891 7.865650\n2.130891 -2.130891 7.865650\n2.130891 2.130891 -7.865650\nSm Sc Si\n2 2 2\ndirect\n0.322935 0.322935 0.000000 Sm\n0.677065 0.677065 0.000000 Sm\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.875978 0.875978 0.000000 Si\n0.124022 0.124022 0.000000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Sc",
"Si"
],
"chemical_system": "Sc-Si-Sm",
"density": 5.1933540101107525,
"density_atomic": 0.04199853787343845,
"volume": 142.86211624987638,
"volume_molar": 14.338929555470651,
"formula_full": "Sm2 Sc2 Si2",
"formula_reduced": "SmScSi",
"formula_anonymous": "ABC",
"energy": -36.58212511,
"energy_per_atom": -6.097020851666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.72412511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7853264,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.582000Z",
"spacegroup": 139
},
{
"id": "mp-8322",
"created_at": "2022-09-04T14:39:28.266987Z",
"structure_string": "Mn2 Zn1 As2\n1.0\n1.979233 -3.428132 0.000000\n1.979233 3.428132 0.000000\n0.000000 0.000000 6.418406\nMn Zn As\n2 1 2\ndirect\n0.666667 0.333333 0.622485 Mn\n0.333333 0.666667 0.377515 Mn\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.756261 As\n0.666667 0.333333 0.243739 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"As"
],
"chemical_system": "As-Mn-Zn",
"density": 6.198580091414625,
"density_atomic": 0.05740614241155784,
"volume": 87.09869344910602,
"volume_molar": 10.490411839252127,
"formula_full": "Mn2 Zn1 As2",
"formula_reduced": "Mn2ZnAs2",
"formula_anonymous": "AB2C2",
"energy": -28.47934084,
"energy_per_atom": -5.695868168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.47934084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4737359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.156000Z",
"spacegroup": 164
},
{
"id": "mp-8323",
"created_at": "2022-09-04T14:41:45.744954Z",
"structure_string": "Dy8 S8 O4\n1.0\n3.812618 0.000000 0.000000\n0.000000 6.748074 0.000000\n0.000000 0.000000 15.635466\nDy S O\n8 8 4\ndirect\n0.250000 0.243951 0.835432 Dy\n0.750000 0.756049 0.164568 Dy\n0.750000 0.743951 0.664568 Dy\n0.250000 0.256049 0.335432 Dy\n0.250000 0.793713 0.959440 Dy\n0.750000 0.206287 0.040560 Dy\n0.750000 0.293713 0.540560 Dy\n0.250000 0.706287 0.459440 Dy\n0.250000 0.045771 0.181310 S\n0.250000 0.986685 0.599849 S\n0.750000 0.486685 0.900151 S\n0.250000 0.513315 0.099849 S\n0.750000 0.954229 0.818690 S\n0.750000 0.545771 0.318690 S\n0.250000 0.454229 0.681310 S\n0.750000 0.013315 0.400151 S\n0.750000 0.868473 0.030815 O\n0.750000 0.631527 0.530815 O\n0.250000 0.368473 0.469185 O\n0.250000 0.131527 0.969185 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"S",
"O"
],
"chemical_system": "Dy-O-S",
"density": 6.689426553063477,
"density_atomic": 0.049718273124773706,
"volume": 402.2665861665732,
"volume_molar": 12.112530024698863,
"formula_full": "Dy8 S8 O4",
"formula_reduced": "Dy2S2O",
"formula_anonymous": "AB2C2",
"energy": -149.07783035,
"energy_per_atom": -7.4538915175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.30583035,
"band_gap": 2.1701,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.493000Z",
"spacegroup": 62
},
{
"id": "mp-8324",
"created_at": "2022-09-04T14:44:07.438731Z",
"structure_string": "Dy8 S8 O4\n1.0\n6.913329 0.000000 0.000000\n0.000000 6.881509 0.000000\n0.000000 1.342022 8.181102\nDy S O\n8 8 4\ndirect\n0.053798 0.250056 0.861779 Dy\n0.553798 0.249944 0.138221 Dy\n0.946202 0.749944 0.138221 Dy\n0.446202 0.750056 0.861779 Dy\n0.143365 0.321318 0.423749 Dy\n0.643365 0.178682 0.576251 Dy\n0.856635 0.678682 0.576251 Dy\n0.356635 0.821318 0.423749 Dy\n0.723105 0.030099 0.924318 S\n0.634369 0.576236 0.319824 S\n0.365631 0.423764 0.680176 S\n0.865631 0.076236 0.319824 S\n0.223105 0.469901 0.075682 S\n0.276895 0.969901 0.075682 S\n0.776895 0.530099 0.924318 S\n0.134369 0.923764 0.680176 S\n0.087196 0.649532 0.382945 O\n0.412804 0.149532 0.382945 O\n0.912804 0.350468 0.617055 O\n0.587196 0.850468 0.617055 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"S",
"O"
],
"chemical_system": "Dy-O-S",
"density": 6.9138528955203435,
"density_atomic": 0.05138629206513482,
"volume": 389.2088569972893,
"volume_molar": 11.719352609381936,
"formula_full": "Dy8 S8 O4",
"formula_reduced": "Dy2S2O",
"formula_anonymous": "AB2C2",
"energy": -149.17398194,
"energy_per_atom": -7.458699097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.40198194,
"band_gap": 2.5624,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.275000Z",
"spacegroup": 14
}
]
}