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=-energy_uncorrected&page=10213",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10211",
"results": [
{
"id": "mp-24280",
"created_at": "2022-09-04T14:42:18.251583Z",
"structure_string": "Ga1 H36 C12 S6 I3 O6\n1.0\n8.695983 -5.543966 0.000000\n8.695983 5.543966 0.000000\n5.161529 0.000000 8.928287\nGa H C S I O\n1 36 12 6 3 6\ndirect\n0.000000 0.000000 0.000000 Ga\n0.773461 0.444477 0.243321 H\n0.444477 0.243321 0.773461 H\n0.243321 0.773461 0.444477 H\n0.226539 0.555523 0.756679 H\n0.555523 0.756679 0.226539 H\n0.756679 0.226539 0.555523 H\n0.968430 0.349733 0.168857 H\n0.349733 0.168857 0.968430 H\n0.168857 0.968430 0.349733 H\n0.031570 0.650267 0.831143 H\n0.650267 0.831143 0.031570 H\n0.831143 0.031570 0.650267 H\n0.858402 0.487336 0.041750 H\n0.487336 0.041750 0.858402 H\n0.041750 0.858402 0.487336 H\n0.707262 0.898811 0.414354 H\n0.141598 0.512664 0.958250 H\n0.958250 0.141598 0.512664 H\n0.585646 0.292738 0.101189 H\n0.292738 0.101189 0.585646 H\n0.101189 0.585646 0.292738 H\n0.414354 0.707262 0.898811 H\n0.998254 0.343769 0.544675 H\n0.544675 0.998254 0.343769 H\n0.343769 0.544675 0.998254 H\n0.001746 0.656231 0.455325 H\n0.455325 0.001746 0.656231 H\n0.656231 0.455325 0.001746 H\n0.799637 0.443578 0.585358 H\n0.585358 0.799637 0.443578 H\n0.443578 0.585358 0.799637 H\n0.200363 0.556422 0.414642 H\n0.414642 0.200363 0.556422 H\n0.556422 0.414642 0.200363 H\n0.898811 0.414354 0.707262 H\n0.512664 0.958250 0.141598 H\n0.632671 0.366638 0.107783 C\n0.366638 0.107783 0.632671 C\n0.107783 0.632671 0.366638 C\n0.367329 0.633362 0.892217 C\n0.849811 0.142384 0.599800 C\n0.599800 0.849811 0.142384 C\n0.142384 0.599800 0.849811 C\n0.150189 0.857616 0.400200 C\n0.892217 0.367329 0.633362 C\n0.857616 0.400200 0.150189 C\n0.633362 0.892217 0.367329 C\n0.400200 0.150189 0.857616 C\n0.803470 0.254724 0.154839 S\n0.254724 0.154839 0.803470 S\n0.154839 0.803470 0.254724 S\n0.196530 0.745276 0.845161 S\n0.745276 0.845161 0.196530 S\n0.845161 0.196530 0.745276 S\n0.500000 0.500000 0.500000 I\n0.751648 0.751648 0.751648 I\n0.248353 0.248353 0.248353 I\n0.916166 0.210875 0.010438 O\n0.210875 0.010438 0.916166 O\n0.989562 0.083834 0.789125 O\n0.083834 0.789125 0.989562 O\n0.789125 0.989562 0.083834 O\n0.010438 0.916166 0.210875 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Ga",
"H",
"C",
"S",
"I",
"O"
],
"chemical_system": "C-Ga-H-I-O-S",
"density": 1.7731245367714992,
"density_atomic": 0.0743434302549949,
"volume": 860.8696125600155,
"volume_molar": 8.100434348192309,
"formula_full": "Ga1 H36 C12 S6 I3 O6",
"formula_reduced": "GaH36C12S6(IO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -320.30710731,
"energy_per_atom": -5.00479855171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.04810731,
"band_gap": 3.0307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.951000Z",
"spacegroup": 148
},
{
"id": "mp-648211",
"created_at": "2022-09-04T14:41:21.816199Z",
"structure_string": "P16 N16 Cl32\n1.0\n15.508389 0.000000 0.000000\n0.000000 15.508389 0.000000\n0.000000 0.000000 6.067026\nP N Cl\n16 16 32\ndirect\n0.812518 0.858662 0.606957 P\n0.861777 0.685041 0.735760 P\n0.358662 0.687482 0.106957 P\n0.185041 0.638223 0.235760 P\n0.138223 0.314959 0.735760 P\n0.314959 0.861777 0.264240 P\n0.187482 0.141338 0.606957 P\n0.814959 0.361777 0.235760 P\n0.638223 0.814959 0.764240 P\n0.141338 0.812518 0.393043 P\n0.858662 0.187482 0.393043 P\n0.687482 0.641338 0.893043 P\n0.641338 0.312518 0.106957 P\n0.685041 0.138223 0.264240 P\n0.361777 0.185041 0.764240 P\n0.312518 0.358662 0.893043 P\n0.270459 0.636976 0.092139 N\n0.863024 0.770459 0.592139 N\n0.724907 0.867203 0.739170 N\n0.136976 0.229541 0.592139 N\n0.775093 0.632797 0.760830 N\n0.224907 0.367203 0.760830 N\n0.632797 0.224907 0.239170 N\n0.367203 0.775093 0.239170 N\n0.132797 0.724907 0.260830 N\n0.867203 0.275093 0.260830 N\n0.770459 0.136976 0.407861 N\n0.363024 0.270459 0.907861 N\n0.636976 0.729541 0.907861 N\n0.729541 0.363024 0.092139 N\n0.229541 0.863024 0.407861 N\n0.275093 0.132797 0.739170 N\n0.050246 0.890652 0.262120 Cl\n0.609348 0.550246 0.762120 Cl\n0.553587 0.894830 0.910495 Cl\n0.915394 0.706878 0.035779 Cl\n0.949754 0.109348 0.262120 Cl\n0.053587 0.394830 0.589505 Cl\n0.706878 0.084606 0.964221 Cl\n0.394830 0.946413 0.410495 Cl\n0.105170 0.553587 0.089505 Cl\n0.449754 0.609348 0.237880 Cl\n0.702268 0.601649 0.207755 Cl\n0.894830 0.446413 0.089505 Cl\n0.206878 0.584606 0.535779 Cl\n0.946413 0.605170 0.589505 Cl\n0.293122 0.915394 0.964221 Cl\n0.550246 0.390652 0.237880 Cl\n0.415394 0.206878 0.464221 Cl\n0.101649 0.797732 0.707755 Cl\n0.084606 0.293122 0.035779 Cl\n0.297732 0.398351 0.207755 Cl\n0.797732 0.898351 0.292245 Cl\n0.446413 0.105170 0.910495 Cl\n0.398351 0.702268 0.792245 Cl\n0.898351 0.202268 0.707755 Cl\n0.109348 0.050246 0.737880 Cl\n0.390652 0.449754 0.762120 Cl\n0.202268 0.101649 0.292245 Cl\n0.584606 0.793122 0.464221 Cl\n0.601649 0.297732 0.792245 Cl\n0.890652 0.949754 0.737880 Cl\n0.605170 0.053587 0.410495 Cl\n0.793122 0.415394 0.535779 Cl\n",
"nsites": 64,
"nelements": 3,
"elements": [
"P",
"N",
"Cl"
],
"chemical_system": "Cl-N-P",
"density": 2.11004907532351,
"density_atomic": 0.04386021396182512,
"volume": 1459.1812081834362,
"volume_molar": 13.730304109417997,
"formula_full": "P16 N16 Cl32",
"formula_reduced": "PNCl2",
"formula_anonymous": "ABC2",
"energy": -340.50142859,
"energy_per_atom": -5.32033482171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.07742859,
"band_gap": 3.5985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3292394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.377000Z",
"spacegroup": 86
},
{
"id": "mp-1200782",
"created_at": "2022-09-04T14:43:18.038520Z",
"structure_string": "Na4 H32 S2 O24\n1.0\n8.050133 0.022598 0.539924\n0.187029 8.231394 0.619090\n0.014323 0.005283 8.396646\nNa H S O\n4 32 2 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.637056 0.593821 0.321223 Na\n0.362944 0.406179 0.678777 Na\n0.661807 0.923882 0.191393 H\n0.338193 0.076118 0.808607 H\n0.622547 0.258091 0.223486 H\n0.377453 0.741909 0.776514 H\n0.553970 0.666178 0.008878 H\n0.446030 0.333822 0.991122 H\n0.969496 0.905514 0.674780 H\n0.030504 0.094486 0.325220 H\n0.805060 0.309617 0.153906 H\n0.194940 0.690383 0.846094 H\n0.909009 0.086379 0.652683 H\n0.090991 0.913621 0.347317 H\n0.796749 0.919162 0.315695 H\n0.203251 0.080838 0.684305 H\n0.390637 0.593695 0.095782 H\n0.609363 0.406305 0.904218 H\n0.671626 0.942983 0.889133 H\n0.328374 0.057017 0.110867 H\n0.919255 0.662076 0.949509 H\n0.080745 0.337924 0.050491 H\n0.643997 0.116531 0.949330 H\n0.356003 0.883469 0.050670 H\n0.015106 0.667182 0.104307 H\n0.984894 0.332818 0.895693 H\n0.998219 0.485825 0.334951 H\n0.001781 0.514175 0.665049 H\n0.250398 0.760818 0.557704 H\n0.749602 0.239182 0.442296 H\n0.942871 0.646468 0.415585 H\n0.057129 0.353532 0.584415 H\n0.293613 0.697774 0.390954 H\n0.706387 0.302226 0.609046 H\n0.709693 0.666847 0.706508 S\n0.290307 0.333153 0.293492 S\n0.699390 0.009468 0.975394 O\n0.300610 0.990532 0.024606 O\n0.018161 0.708345 0.990608 O\n0.981839 0.291655 0.009392 O\n0.995756 0.015544 0.702171 O\n0.004244 0.984456 0.297829 O\n0.680884 0.886427 0.303451 O\n0.319116 0.113573 0.696549 O\n0.605983 0.818663 0.714384 O\n0.394017 0.181337 0.285616 O\n0.266271 0.798791 0.442687 O\n0.733729 0.201209 0.557313 O\n0.632232 0.548742 0.610286 O\n0.367768 0.451258 0.389714 O\n0.719226 0.321119 0.243332 O\n0.280774 0.678881 0.756668 O\n0.464946 0.687487 0.092219 O\n0.535054 0.312513 0.907781 O\n0.943817 0.593651 0.314145 O\n0.056183 0.406349 0.685855 O\n0.881280 0.704201 0.634920 O\n0.118720 0.295799 0.365080 O\n0.723867 0.592469 0.875641 O\n0.276133 0.407531 0.124359 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Na",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S",
"density": 1.708479424111731,
"density_atomic": 0.1114568530925138,
"volume": 556.2690698663225,
"volume_molar": 5.403113934143982,
"formula_full": "Na4 H32 S2 O24",
"formula_reduced": "Na2H16SO12",
"formula_anonymous": "AB2C12D16",
"energy": -331.58032717,
"energy_per_atom": -5.348069793064516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.09232717,
"band_gap": 5.0008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.947000Z",
"spacegroup": 2
},
{
"id": "mp-1076377",
"created_at": "2022-09-04T14:47:14.712468Z",
"structure_string": "Ba1 Sr7 Ti7 Mn1 O24\n1.0\n5.579977 -5.581596 0.000000\n5.579977 5.581596 0.000000\n-0.003239 0.000000 7.892424\nBa Sr Ti Mn O\n1 7 7 1 24\ndirect\n0.248649 0.248649 0.248649 Ba\n0.248588 0.248588 0.751307 Sr\n0.751423 0.248566 0.751423 Sr\n0.751307 0.248588 0.248588 Sr\n0.248566 0.751423 0.751423 Sr\n0.751456 0.751456 0.751456 Sr\n0.248588 0.751307 0.248588 Sr\n0.751423 0.751423 0.248566 Sr\n0.501753 0.998726 0.998726 Ti\n0.998726 0.998726 0.501753 Ti\n0.501280 0.998707 0.501280 Ti\n0.998726 0.501753 0.998726 Ti\n0.501280 0.501280 0.998707 Ti\n0.998707 0.501280 0.501280 Ti\n0.501267 0.501267 0.501267 Ti\n0.998936 0.998936 0.998936 Mn\n0.995774 0.247079 0.995774 O\n0.503801 0.249568 0.996191 O\n0.996191 0.249568 0.503801 O\n0.503799 0.249494 0.503799 O\n0.999318 0.753100 0.999318 O\n0.500813 0.750325 0.999142 O\n0.999142 0.750325 0.500813 O\n0.500839 0.750510 0.500839 O\n0.999318 0.999318 0.753100 O\n0.500813 0.999142 0.750325 O\n0.995774 0.995774 0.247079 O\n0.503801 0.996191 0.249568 O\n0.999142 0.500813 0.750325 O\n0.500839 0.500839 0.750510 O\n0.996191 0.503801 0.249568 O\n0.503799 0.503799 0.249494 O\n0.247079 0.995774 0.995774 O\n0.753100 0.999318 0.999318 O\n0.249568 0.996191 0.503801 O\n0.750325 0.999142 0.500813 O\n0.249568 0.503801 0.996191 O\n0.750325 0.500813 0.999142 O\n0.249494 0.503799 0.503799 O\n0.750510 0.500839 0.500839 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 5.149805077868936,
"density_atomic": 0.08136334211484131,
"volume": 491.62188966551423,
"volume_molar": 7.40154055065729,
"formula_full": "Ba1 Sr7 Ti7 Mn1 O24",
"formula_reduced": "BaSr7Ti7MnO24",
"formula_anonymous": "ABC7D7E24",
"energy": -333.24960559,
"energy_per_atom": -8.33124013975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.09360559,
"band_gap": 0.9921999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0010152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.035000Z",
"spacegroup": 160
},
{
"id": "mp-771191",
"created_at": "2022-09-04T14:46:09.904227Z",
"structure_string": "Li10 Co14 O32\n1.0\n8.152918 0.000000 0.000000\n0.000000 8.075531 0.000000\n0.000000 0.051569 8.137920\nLi Co O\n10 14 32\ndirect\n0.503211 0.249661 0.500054 Li\n0.623357 0.127657 0.132203 Li\n0.251362 0.000486 0.254548 Li\n0.751362 0.999514 0.745452 Li\n0.123357 0.872343 0.867797 Li\n0.003211 0.750339 0.499946 Li\n0.374507 0.623121 0.379473 Li\n0.748044 0.496884 0.256536 Li\n0.248044 0.503116 0.743464 Li\n0.874507 0.376879 0.620527 Li\n0.879884 0.122487 0.378835 Co\n0.126332 0.128279 0.618537 Co\n0.378873 0.130880 0.875711 Co\n0.878873 0.869120 0.124289 Co\n0.626332 0.871721 0.381463 Co\n0.379884 0.877513 0.621165 Co\n0.498632 0.758082 0.002698 Co\n0.118359 0.625871 0.119540 Co\n0.871590 0.623569 0.878730 Co\n0.626757 0.627955 0.631226 Co\n0.126757 0.372045 0.368774 Co\n0.371590 0.376431 0.121270 Co\n0.618359 0.374129 0.880460 Co\n0.998632 0.241918 0.997302 Co\n0.369501 0.145665 0.096579 O\n0.602109 0.149102 0.867902 O\n0.116287 0.137580 0.387345 O\n0.901763 0.116642 0.601065 O\n0.138022 0.130459 0.856847 O\n0.361428 0.112142 0.643047 O\n0.880347 0.107794 0.135916 O\n0.649411 0.104082 0.378119 O\n0.149411 0.895918 0.621881 O\n0.380347 0.892206 0.864084 O\n0.861428 0.887858 0.356953 O\n0.638022 0.869541 0.143153 O\n0.401763 0.883358 0.398935 O\n0.616287 0.862420 0.612655 O\n0.102109 0.850898 0.132098 O\n0.869501 0.854335 0.903421 O\n0.630328 0.645560 0.401392 O\n0.396153 0.654145 0.629411 O\n0.887128 0.635032 0.113104 O\n0.100555 0.621246 0.896741 O\n0.855327 0.632635 0.656650 O\n0.633553 0.613611 0.870754 O\n0.121073 0.595520 0.351101 O\n0.355412 0.610587 0.115620 O\n0.855412 0.389413 0.884380 O\n0.621073 0.404480 0.648899 O\n0.133553 0.386389 0.129246 O\n0.355327 0.367365 0.343350 O\n0.600555 0.378754 0.103259 O\n0.387128 0.364968 0.886896 O\n0.896153 0.345855 0.370589 O\n0.130328 0.354440 0.598608 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.358906198389561,
"density_atomic": 0.10451784529177052,
"volume": 535.7936708671251,
"volume_molar": 5.76183018621239,
"formula_full": "Li10 Co14 O32",
"formula_reduced": "Li5Co7O16",
"formula_anonymous": "A5B7C16",
"energy": -360.0133646,
"energy_per_atom": -6.428810082142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.0973646,
"band_gap": 0.5879000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.890000Z",
"spacegroup": 4
},
{
"id": "mp-1195068",
"created_at": "2022-09-04T14:40:09.357309Z",
"structure_string": "Ba12 Ta8 Se36\n1.0\n7.462311 0.000000 0.000000\n0.000000 12.579143 0.000000\n-2.351343 0.000000 17.702609\nBa Ta Se\n12 8 36\ndirect\n0.762511 0.588115 0.916559 Ba\n0.237489 0.088115 0.583441 Ba\n0.237489 0.411885 0.083441 Ba\n0.762511 0.911885 0.416559 Ba\n0.754436 0.256835 0.753003 Ba\n0.245564 0.756835 0.746997 Ba\n0.245564 0.743165 0.246997 Ba\n0.754436 0.243165 0.253003 Ba\n0.243319 0.069060 0.920820 Ba\n0.756681 0.569060 0.579180 Ba\n0.756681 0.930940 0.079180 Ba\n0.243319 0.430940 0.420820 Ba\n0.217898 0.443160 0.849850 Ta\n0.782102 0.943160 0.650150 Ta\n0.782102 0.556840 0.150150 Ta\n0.217898 0.056840 0.349850 Ta\n0.277400 0.433877 0.654455 Ta\n0.722600 0.933877 0.845545 Ta\n0.722600 0.566123 0.345545 Ta\n0.277400 0.066123 0.154455 Ta\n0.253148 0.273084 0.757591 Se\n0.746852 0.773084 0.742409 Se\n0.746852 0.726916 0.242409 Se\n0.253148 0.226916 0.257591 Se\n0.463759 0.295272 0.880220 Se\n0.536241 0.795272 0.619780 Se\n0.536241 0.704728 0.119780 Se\n0.463759 0.204728 0.380220 Se\n0.495154 0.343766 0.585339 Se\n0.504846 0.843766 0.914661 Se\n0.504846 0.656234 0.414661 Se\n0.495154 0.156234 0.085339 Se\n0.488382 0.516995 0.759891 Se\n0.511618 0.016995 0.740109 Se\n0.511618 0.483005 0.240109 Se\n0.488382 0.983005 0.259891 Se\n0.315378 0.581829 0.939230 Se\n0.684622 0.081829 0.560770 Se\n0.684622 0.418171 0.060770 Se\n0.315378 0.918171 0.439230 Se\n0.000072 0.525067 0.749138 Se\n0.999928 0.025067 0.750862 Se\n0.999928 0.474933 0.250862 Se\n0.000072 0.974933 0.249138 Se\n0.998204 0.349465 0.917518 Se\n0.001796 0.849465 0.582482 Se\n0.001796 0.650535 0.082482 Se\n0.998204 0.150535 0.417518 Se\n0.014286 0.309348 0.618060 Se\n0.985714 0.809348 0.881940 Se\n0.985714 0.690652 0.381940 Se\n0.014286 0.190652 0.118060 Se\n0.198869 0.584732 0.571477 Se\n0.801131 0.084732 0.928523 Se\n0.801131 0.415268 0.428523 Se\n0.198869 0.915268 0.071477 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"Se"
],
"chemical_system": "Ba-Se-Ta",
"density": 5.933794719184651,
"density_atomic": 0.033699724530636514,
"volume": 1661.7346515426332,
"volume_molar": 17.86999995957016,
"formula_full": "Ba12 Ta8 Se36",
"formula_reduced": "Ba3Ta2Se9",
"formula_anonymous": "A2B3C9",
"energy": -332.09498219,
"energy_per_atom": -5.930267539107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.10298219,
"band_gap": 1.2458,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.13156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.723000Z",
"spacegroup": 14
},
{
"id": "mp-1213196",
"created_at": "2022-09-04T14:42:14.362611Z",
"structure_string": "Eu4 Ga4 Ge8 O28\n1.0\n6.669027 0.000000 0.000000\n0.000000 7.367419 0.000000\n0.000000 6.031246 11.550693\nEu Ga Ge O\n4 4 8 28\ndirect\n0.354163 0.742385 0.525878 Eu\n0.645837 0.257615 0.474122 Eu\n0.854163 0.257615 0.974122 Eu\n0.145837 0.742385 0.025878 Eu\n0.400164 0.713068 0.269152 Ga\n0.599836 0.286932 0.730848 Ga\n0.900164 0.286932 0.230848 Ga\n0.099836 0.713068 0.769152 Ga\n0.658068 0.711364 0.047013 Ge\n0.341932 0.288636 0.952987 Ge\n0.158068 0.288636 0.452987 Ge\n0.841932 0.711364 0.547013 Ge\n0.910767 0.801104 0.282275 Ge\n0.089233 0.198896 0.717725 Ge\n0.410767 0.198896 0.217725 Ge\n0.589233 0.801104 0.782275 Ge\n0.373092 0.932139 0.304531 O\n0.626908 0.067861 0.695469 O\n0.873092 0.067861 0.195469 O\n0.126908 0.932139 0.804531 O\n0.824297 0.908933 0.022424 O\n0.175703 0.091067 0.977576 O\n0.324297 0.091067 0.477576 O\n0.675703 0.908933 0.522424 O\n0.608734 0.275921 0.279289 O\n0.391266 0.724079 0.720711 O\n0.108734 0.724079 0.220711 O\n0.891266 0.275921 0.779289 O\n0.996933 0.748694 0.426000 O\n0.003067 0.251306 0.574000 O\n0.496933 0.251306 0.074000 O\n0.503067 0.748694 0.926000 O\n0.447464 0.703103 0.130435 O\n0.552536 0.296897 0.869565 O\n0.947464 0.296897 0.369565 O\n0.052536 0.703103 0.630435 O\n0.838388 0.510538 0.081463 O\n0.161612 0.489462 0.918537 O\n0.338388 0.489462 0.418537 O\n0.661612 0.510538 0.581463 O\n0.687503 0.656884 0.313904 O\n0.312497 0.343116 0.686096 O\n0.187503 0.343116 0.186096 O\n0.812497 0.656884 0.813904 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Eu",
"Ga",
"Ge",
"O"
],
"chemical_system": "Eu-Ga-Ge-O",
"density": 5.60563719598425,
"density_atomic": 0.0775294655052801,
"volume": 567.5261619984134,
"volume_molar": 7.767550983038655,
"formula_full": "Eu4 Ga4 Ge8 O28",
"formula_reduced": "EuGaGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -334.34817141,
"energy_per_atom": -7.5988220775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.11217141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.075000Z",
"spacegroup": 14
},
{
"id": "mp-24071",
"created_at": "2022-09-04T14:48:16.320052Z",
"structure_string": "Mn2 H12 S8 O32\n1.0\n15.473892 0.000000 0.000000\n0.000000 5.277104 0.000000\n0.000000 2.019716 8.135681\nMn H S O\n2 12 8 32\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.732401 0.824506 0.297987 H\n0.232401 0.175494 0.202013 H\n0.267599 0.175494 0.702013 H\n0.767599 0.824506 0.797987 H\n0.737329 0.430928 0.159871 H\n0.237329 0.569072 0.340129 H\n0.262671 0.569072 0.840129 H\n0.762671 0.430928 0.659871 H\n0.023222 0.717099 0.611498 H\n0.523222 0.282901 0.888502 H\n0.976778 0.282901 0.388502 H\n0.476778 0.717099 0.111498 H\n0.831939 0.126323 0.249265 S\n0.331939 0.873677 0.250735 S\n0.168061 0.873677 0.750735 S\n0.668061 0.126323 0.749265 S\n0.913941 0.578930 0.766219 S\n0.413941 0.421070 0.733781 S\n0.086059 0.421070 0.233781 S\n0.586059 0.578930 0.266219 S\n0.179502 0.379073 0.272706 O\n0.820498 0.620927 0.727294 O\n0.559510 0.712042 0.392101 O\n0.059510 0.287958 0.107899 O\n0.440490 0.287958 0.607899 O\n0.940490 0.712042 0.892101 O\n0.563676 0.301459 0.307163 O\n0.063676 0.698541 0.192837 O\n0.436324 0.698541 0.692837 O\n0.320498 0.379073 0.772706 O\n0.541893 0.712908 0.099060 O\n0.041893 0.287092 0.400940 O\n0.458107 0.287092 0.900940 O\n0.958107 0.712908 0.599060 O\n0.613367 0.979717 0.663281 O\n0.113367 0.020283 0.836719 O\n0.386633 0.020283 0.336719 O\n0.886633 0.979717 0.163281 O\n0.626824 0.268161 0.855950 O\n0.126824 0.731839 0.644050 O\n0.373176 0.731839 0.144050 O\n0.873176 0.268161 0.355950 O\n0.721209 0.313238 0.613680 O\n0.221209 0.686762 0.886320 O\n0.278791 0.686762 0.386320 O\n0.778791 0.313238 0.113680 O\n0.733997 0.941851 0.857906 O\n0.233997 0.058149 0.642094 O\n0.266003 0.058149 0.142094 O\n0.766003 0.941851 0.357906 O\n0.936324 0.301459 0.807163 O\n0.679502 0.620927 0.227294 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.225770193565278,
"density_atomic": 0.0812839188588579,
"volume": 664.3380481416757,
"volume_molar": 7.40877266320894,
"formula_full": "Mn2 H12 S8 O32",
"formula_reduced": "MnH6(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -340.43910831,
"energy_per_atom": -6.304427931666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.11910831,
"band_gap": 5.099500000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2206769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:50.419000Z",
"spacegroup": 14
},
{
"id": "mp-684691",
"created_at": "2022-09-04T14:39:38.116409Z",
"structure_string": "Tm23 Se32\n1.0\n8.038914 0.000000 0.000000\n0.012292 8.057974 0.000000\n0.010129 0.039202 22.760883\nTm Se\n23 32\ndirect\n0.992285 0.007427 0.999045 Tm\n0.999416 0.000286 0.500285 Tm\n0.248964 0.248176 0.122778 Tm\n0.244044 0.241300 0.624772 Tm\n0.245887 0.248350 0.878902 Tm\n0.752045 0.247505 0.122673 Tm\n0.756351 0.241628 0.626215 Tm\n0.999558 0.488925 0.253881 Tm\n0.999516 0.499779 0.500348 Tm\n0.997638 0.509019 0.747439 Tm\n0.507691 0.492259 0.998832 Tm\n0.500118 0.494660 0.254858 Tm\n0.500201 0.499563 0.500342 Tm\n0.501928 0.504093 0.745557 Tm\n0.243898 0.757674 0.375411 Tm\n0.247846 0.752995 0.876316 Tm\n0.751197 0.750357 0.121476 Tm\n0.756182 0.757604 0.375226 Tm\n0.248242 0.751210 0.120925 Tm\n0.752527 0.754621 0.877544 Tm\n0.500778 0.006745 0.253334 Tm\n0.500377 0.000072 0.500275 Tm\n0.503146 0.996142 0.748050 Tm\n0.999667 0.995460 0.378542 Se\n0.499389 0.998480 0.375887 Se\n0.000686 0.000627 0.875264 Se\n0.496706 0.999356 0.871733 Se\n0.748165 0.249924 0.248573 Se\n0.251536 0.249439 0.248838 Se\n0.748485 0.251256 0.499000 Se\n0.746515 0.255989 0.749886 Se\n0.749350 0.250716 0.002799 Se\n0.251294 0.251134 0.498446 Se\n0.250412 0.252769 0.751159 Se\n0.249435 0.250110 0.000569 Se\n0.000920 0.502921 0.376124 Se\n0.002216 0.503564 0.871378 Se\n0.500662 0.509970 0.376365 Se\n0.499673 0.499781 0.874525 Se\n0.499557 0.500528 0.125448 Se\n0.000825 0.500179 0.127331 Se\n0.498594 0.489602 0.623226 Se\n0.000537 0.495465 0.623956 Se\n0.749764 0.750323 0.999916 Se\n0.749807 0.748112 0.248860 Se\n0.251131 0.748852 0.000283 Se\n0.250691 0.747715 0.248604 Se\n0.748439 0.748606 0.501727 Se\n0.748627 0.750993 0.751752 Se\n0.251437 0.748663 0.501533 Se\n0.253855 0.748711 0.750264 Se\n0.499514 0.998126 0.127001 Se\n0.500245 0.001095 0.624196 Se\n0.000579 0.998038 0.125832 Se\n0.001451 0.003103 0.621498 Se\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Tm",
"Se"
],
"chemical_system": "Se-Tm",
"density": 7.2217802479317434,
"density_atomic": 0.037303565055502336,
"volume": 1474.3899120142516,
"volume_molar": 16.143606518679707,
"formula_full": "Tm23 Se32",
"formula_reduced": "Tm23Se32",
"formula_anonymous": "A23B32",
"energy": -330.22639879,
"energy_per_atom": -6.004116341636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.12239879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0448709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.872000Z",
"spacegroup": 1
},
{
"id": "mp-1196895",
"created_at": "2022-09-04T14:47:35.576457Z",
"structure_string": "Rb4 Cr4 P8 O28\n1.0\n10.067232 0.000000 0.000000\n0.000000 7.598646 0.000000\n0.000000 2.306179 8.048699\nRb Cr P O\n4 4 8 28\ndirect\n0.311598 0.186313 0.450571 Rb\n0.811598 0.813687 0.049429 Rb\n0.688402 0.813687 0.549429 Rb\n0.188402 0.186313 0.950571 Rb\n0.398951 0.762036 0.260395 Cr\n0.898951 0.237964 0.239605 Cr\n0.601049 0.237964 0.739605 Cr\n0.101049 0.762036 0.760395 Cr\n0.595896 0.131349 0.167757 P\n0.095896 0.868651 0.332243 P\n0.404104 0.868651 0.832243 P\n0.904104 0.131349 0.667757 P\n0.632688 0.433380 0.312224 P\n0.132688 0.566620 0.187776 P\n0.367312 0.566620 0.687776 P\n0.867312 0.433380 0.812224 P\n0.279922 0.555404 0.240652 O\n0.779922 0.444596 0.259348 O\n0.720078 0.444596 0.759348 O\n0.220078 0.555404 0.740652 O\n0.498733 0.991341 0.273658 O\n0.998733 0.008659 0.226342 O\n0.501267 0.008659 0.726342 O\n0.001267 0.991341 0.773658 O\n0.575494 0.627442 0.267730 O\n0.075494 0.372558 0.232270 O\n0.424506 0.372558 0.732270 O\n0.924506 0.627442 0.767730 O\n0.236143 0.913431 0.258095 O\n0.736143 0.086569 0.241905 O\n0.763857 0.086569 0.741905 O\n0.263857 0.913431 0.758095 O\n0.394940 0.679659 0.510976 O\n0.894940 0.320341 0.989024 O\n0.605060 0.320341 0.489024 O\n0.105060 0.679659 0.010976 O\n0.553511 0.328604 0.193595 O\n0.053511 0.671396 0.306405 O\n0.446489 0.671396 0.806405 O\n0.946489 0.328604 0.693595 O\n0.588910 0.147077 0.984980 O\n0.088910 0.852923 0.515020 O\n0.411090 0.852923 0.015020 O\n0.911090 0.147077 0.484980 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P-Rb",
"density": 3.359431546970129,
"density_atomic": 0.0714629106422819,
"volume": 615.7040009222192,
"volume_molar": 8.426945818292667,
"formula_full": "Rb4 Cr4 P8 O28",
"formula_reduced": "RbCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.35473089000004,
"energy_per_atom": -7.780789338409092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.12273089,
"band_gap": 2.9787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0048616,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.866000Z",
"spacegroup": 14
},
{
"id": "mp-560022",
"created_at": "2022-09-04T14:40:22.528490Z",
"structure_string": "Ba18 Nb4 C2 N20 O2\n1.0\n8.105502 0.000000 0.000000\n0.376156 9.759163 0.000000\n0.973571 3.073528 12.373850\nBa Nb C N O\n18 4 2 20 2\ndirect\n0.468765 0.620541 0.127867 Ba\n0.499222 0.677750 0.579337 Ba\n0.016474 0.070075 0.723320 Ba\n0.983526 0.929925 0.276680 Ba\n0.462001 0.929807 0.274049 Ba\n0.011168 0.382807 0.892608 Ba\n0.531235 0.379459 0.872133 Ba\n0.733326 0.290839 0.158955 Ba\n0.256465 0.014417 0.002485 Ba\n0.500778 0.322250 0.420663 Ba\n0.266674 0.709161 0.841045 Ba\n0.537999 0.070193 0.725951 Ba\n0.172200 0.580918 0.382427 Ba\n0.827800 0.419082 0.617573 Ba\n0.963963 0.761036 0.618673 Ba\n0.743535 0.985583 0.997515 Ba\n0.988832 0.617193 0.107392 Ba\n0.036037 0.238964 0.381327 Ba\n0.730117 0.635035 0.336505 Nb\n0.269883 0.364965 0.663495 Nb\n0.731251 0.703140 0.879523 Nb\n0.268749 0.296860 0.120477 Nb\n0.261129 0.939356 0.534318 C\n0.738871 0.060644 0.465682 C\n0.145461 0.326399 0.546242 N\n0.805247 0.453863 0.301066 N\n0.194753 0.546137 0.698934 N\n0.457920 0.169358 0.084059 N\n0.542080 0.830642 0.915941 N\n0.697469 0.075956 0.371773 N\n0.786173 0.054865 0.556941 N\n0.213827 0.945135 0.443059 N\n0.707496 0.633690 0.747531 N\n0.262058 0.468170 0.001566 N\n0.940064 0.807561 0.876121 N\n0.737942 0.531830 0.998434 N\n0.292504 0.366310 0.252469 N\n0.506257 0.368203 0.621815 N\n0.757911 0.794513 0.205338 N\n0.242089 0.205487 0.794662 N\n0.059936 0.192439 0.123879 N\n0.302531 0.924044 0.628227 N\n0.493743 0.631797 0.378185 N\n0.854539 0.673601 0.453758 N\n0.783346 0.200648 0.821362 O\n0.216654 0.799352 0.178638 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Nb",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-N-Nb-O",
"density": 5.394276777891879,
"density_atomic": 0.04699595676491912,
"volume": 978.8076074309745,
"volume_molar": 12.81416780197424,
"formula_full": "Ba18 Nb4 C2 N20 O2",
"formula_reduced": "Ba9Nb2CN10O",
"formula_anonymous": "ABC2D9E10",
"energy": -323.72054154,
"energy_per_atom": -7.0374030769565215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.12654154,
"band_gap": 1.7266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058107,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.176000Z",
"spacegroup": 2
},
{
"id": "mp-770212",
"created_at": "2022-09-04T14:41:29.511976Z",
"structure_string": "Li24 Ti8 S24 O4\n1.0\n9.035879 0.000000 0.000000\n0.000000 11.539660 0.000000\n0.000000 4.294409 10.973440\nLi Ti S O\n24 8 24 4\ndirect\n0.861045 0.998960 0.896062 Li\n0.638955 0.998960 0.396062 Li\n0.978994 0.911036 0.646042 Li\n0.263786 0.804174 0.935531 Li\n0.521006 0.911036 0.146042 Li\n0.236214 0.804174 0.435531 Li\n0.701490 0.724161 0.575676 Li\n0.058660 0.603326 0.856797 Li\n0.672235 0.546090 0.897034 Li\n0.798510 0.724161 0.075676 Li\n0.441340 0.603326 0.356797 Li\n0.827765 0.546090 0.397034 Li\n0.172235 0.453910 0.602966 Li\n0.558660 0.396674 0.643203 Li\n0.201490 0.275839 0.924324 Li\n0.327765 0.453910 0.102966 Li\n0.941340 0.396674 0.143203 Li\n0.298510 0.275839 0.424324 Li\n0.763786 0.195826 0.564469 Li\n0.478994 0.088964 0.853958 Li\n0.736214 0.195826 0.064469 Li\n0.021006 0.088964 0.353958 Li\n0.361045 0.001040 0.603938 Li\n0.138955 0.001040 0.103938 Li\n0.639481 0.828383 0.790163 Ti\n0.860519 0.828383 0.290163 Ti\n0.390956 0.640991 0.732600 Ti\n0.109044 0.640991 0.232600 Ti\n0.890956 0.359009 0.767400 Ti\n0.609044 0.359009 0.267400 Ti\n0.139481 0.171617 0.709837 Ti\n0.360519 0.171617 0.209837 Ti\n0.642433 0.987016 0.609327 S\n0.531086 0.863928 0.949108 S\n0.857567 0.987016 0.109327 S\n0.968914 0.863928 0.449108 S\n0.874644 0.787572 0.851532 S\n0.231068 0.795176 0.721914 S\n0.625356 0.787572 0.351532 S\n0.268932 0.795176 0.221914 S\n0.380267 0.597188 0.561702 S\n0.341041 0.466575 0.888598 S\n0.841041 0.533425 0.611402 S\n0.119733 0.597188 0.061702 S\n0.880267 0.402812 0.938298 S\n0.158959 0.466575 0.388598 S\n0.658959 0.533425 0.111402 S\n0.619733 0.402812 0.438298 S\n0.731068 0.204824 0.778086 S\n0.374644 0.212428 0.648468 S\n0.768932 0.204824 0.278086 S\n0.125356 0.212428 0.148468 S\n0.031086 0.136072 0.550892 S\n0.142433 0.012984 0.890673 S\n0.468914 0.136072 0.050892 S\n0.357567 0.012984 0.390673 S\n0.585672 0.686058 0.754502 O\n0.914328 0.686058 0.254502 O\n0.085672 0.313942 0.745498 O\n0.414328 0.313942 0.245498 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Ti",
"S",
"O"
],
"chemical_system": "Li-O-S-Ti",
"density": 2.0071943784899777,
"density_atomic": 0.052437869360871366,
"volume": 1144.211249070532,
"volume_molar": 11.48433533513027,
"formula_full": "Li24 Ti8 S24 O4",
"formula_reduced": "Li6Ti2S6O",
"formula_anonymous": "AB2C6D6",
"energy": -329.95560237,
"energy_per_atom": -5.4992600395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.13560237,
"band_gap": 1.9745,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.647000Z",
"spacegroup": 14
}
]
}