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&page=10243",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10241",
"results": [
{
"id": "mp-1176673",
"created_at": "2022-09-04T14:40:15.999442Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n6.634990 0.000000 0.000000\n0.000000 8.937917 0.000000\n0.000000 0.215882 10.395765\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.750000 0.913634 0.856122 Na\n0.993803 0.743361 0.616770 Na\n0.506197 0.743361 0.616770 Na\n0.986940 0.735226 0.133089 Na\n0.513060 0.735226 0.133089 Na\n0.493803 0.256639 0.383230 Na\n0.006197 0.256639 0.383230 Na\n0.486940 0.264774 0.866911 Na\n0.013060 0.264774 0.866911 Na\n0.250000 0.086366 0.143878 Na\n0.250000 0.645098 0.358101 Ni\n0.250000 0.651085 0.859808 Ni\n0.750000 0.354902 0.641899 Ni\n0.750000 0.348915 0.140192 Ni\n0.750000 0.576783 0.392902 P\n0.750000 0.583034 0.894343 P\n0.250000 0.423217 0.607098 P\n0.250000 0.416966 0.105657 P\n0.250000 0.927001 0.383703 C\n0.250000 0.931934 0.895947 C\n0.750000 0.072999 0.616297 C\n0.750000 0.068066 0.104053 C\n0.750000 0.930691 0.613656 O\n0.750000 0.926902 0.085239 O\n0.250000 0.859286 0.272562 O\n0.250000 0.874183 0.782963 O\n0.250000 0.838873 0.483995 O\n0.250000 0.837114 0.993914 O\n0.938278 0.670077 0.355751 O\n0.561722 0.670077 0.355751 O\n0.936431 0.680842 0.857190 O\n0.563569 0.680842 0.857190 O\n0.250000 0.576452 0.674361 O\n0.250000 0.567435 0.175755 O\n0.750000 0.549252 0.542670 O\n0.750000 0.550860 0.042986 O\n0.250000 0.450748 0.457330 O\n0.250000 0.449140 0.957014 O\n0.750000 0.423548 0.325639 O\n0.750000 0.432565 0.824245 O\n0.438278 0.329923 0.644249 O\n0.061722 0.329923 0.644249 O\n0.436431 0.319158 0.142810 O\n0.063569 0.319158 0.142810 O\n0.750000 0.161127 0.516005 O\n0.750000 0.162886 0.006086 O\n0.750000 0.140714 0.727438 O\n0.750000 0.125817 0.217037 O\n0.250000 0.069309 0.386344 O\n0.250000 0.073098 0.914761 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.921343241159375,
"density_atomic": 0.08110300778834367,
"volume": 616.4999469623385,
"volume_molar": 7.4252989182794735,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -341.53375296,
"energy_per_atom": -6.830675059200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.13375296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.249000Z",
"spacegroup": 11
},
{
"id": "mp-1101707",
"created_at": "2022-09-04T14:42:14.326889Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n8.410356 0.000000 0.000000\n-2.000452 8.195825 0.000000\n-0.087634 -0.129216 8.955295\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.234769 0.980838 0.085257 Na\n0.871743 0.860200 0.269186 Na\n0.390475 0.387583 0.242297 Na\n0.628921 0.142761 0.263528 Na\n0.112601 0.616942 0.254825 Na\n0.887399 0.383058 0.745175 Na\n0.371079 0.857239 0.736472 Na\n0.609525 0.612417 0.757703 Na\n0.128257 0.139800 0.730814 Na\n0.765231 0.019162 0.914743 Na\n0.984791 0.231631 0.352712 Ni\n0.483978 0.736416 0.352824 Ni\n0.015209 0.768369 0.647288 Ni\n0.516022 0.263584 0.647176 Ni\n0.768219 0.518267 0.423750 P\n0.269366 0.019234 0.417995 P\n0.730634 0.980766 0.582005 P\n0.231781 0.481733 0.576250 P\n0.518143 0.770950 0.072399 C\n0.010255 0.257490 0.071543 C\n0.989745 0.742510 0.928457 C\n0.481857 0.229050 0.927601 C\n0.984953 0.741130 0.070667 O\n0.465919 0.208396 0.068469 O\n0.405729 0.658372 0.131500 O\n0.898331 0.146815 0.138574 O\n0.616282 0.868792 0.166229 O\n0.111516 0.356875 0.158733 O\n0.324969 0.888265 0.320733 O\n0.826526 0.387589 0.329894 O\n0.637580 0.576750 0.329906 O\n0.138212 0.073500 0.319867 O\n0.800808 0.049371 0.431321 O\n0.299869 0.550240 0.423959 O\n0.917367 0.667453 0.452544 O\n0.418360 0.167509 0.447590 O\n0.581640 0.832491 0.552410 O\n0.082633 0.332547 0.547456 O\n0.199192 0.950629 0.568679 O\n0.700131 0.449760 0.576041 O\n0.861788 0.926500 0.680133 O\n0.173474 0.612411 0.670106 O\n0.675031 0.111735 0.679267 O\n0.362420 0.423250 0.670094 O\n0.888484 0.643125 0.841267 O\n0.383718 0.131208 0.833771 O\n0.594271 0.341628 0.868500 O\n0.101669 0.853185 0.861426 O\n0.534081 0.791604 0.931531 O\n0.015047 0.258870 0.929333 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.9176196684416396,
"density_atomic": 0.0809996330999907,
"volume": 617.2867466976927,
"volume_molar": 7.434775355791941,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -341.53438036,
"energy_per_atom": -6.8306876072,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.13438036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.020000Z",
"spacegroup": 2
},
{
"id": "mp-704944",
"created_at": "2022-09-04T14:48:26.055441Z",
"structure_string": "V8 Ag16 O24 F8\n1.0\n10.627382 0.000000 0.000000\n0.000000 5.708187 0.000000\n0.000000 5.689708 12.720436\nV Ag O F\n8 16 24 8\ndirect\n0.231620 0.127097 0.585975 V\n0.484483 0.939478 0.285543 V\n0.268380 0.127097 0.085975 V\n0.515517 0.060522 0.714457 V\n0.015517 0.939478 0.785543 V\n0.768380 0.872903 0.414025 V\n0.731620 0.872903 0.914025 V\n0.984483 0.060522 0.214457 V\n0.053234 0.666919 0.064784 Ag\n0.026516 0.645329 0.596534 Ag\n0.946766 0.333081 0.935216 Ag\n0.296203 0.779225 0.916951 Ag\n0.796203 0.220775 0.583049 Ag\n0.245129 0.421673 0.775989 Ag\n0.745129 0.578327 0.724011 Ag\n0.254871 0.421673 0.275989 Ag\n0.703797 0.220775 0.083049 Ag\n0.526516 0.354671 0.903466 Ag\n0.553234 0.333081 0.435216 Ag\n0.446766 0.666919 0.564784 Ag\n0.203797 0.779225 0.416951 Ag\n0.973484 0.354671 0.403466 Ag\n0.473484 0.645329 0.096534 Ag\n0.754871 0.578327 0.224011 Ag\n0.606266 0.330556 0.665689 O\n0.831895 0.656832 0.531477 O\n0.893734 0.330556 0.165689 O\n0.108910 0.208465 0.097300 O\n0.668105 0.656832 0.031477 O\n0.891090 0.791535 0.902700 O\n0.425800 0.104792 0.808096 O\n0.646576 0.843096 0.808885 O\n0.331895 0.343168 0.968523 O\n0.853424 0.843096 0.308885 O\n0.925800 0.895208 0.691904 O\n0.074200 0.104792 0.308096 O\n0.574200 0.895208 0.191904 O\n0.608910 0.791535 0.402700 O\n0.218696 0.815916 0.593943 O\n0.391090 0.208465 0.597300 O\n0.106266 0.669444 0.834311 O\n0.353424 0.156904 0.191115 O\n0.393734 0.669444 0.334311 O\n0.168105 0.343168 0.468523 O\n0.281304 0.815916 0.093943 O\n0.718696 0.184084 0.906057 O\n0.781304 0.184084 0.406057 O\n0.146576 0.156904 0.691115 O\n0.931344 0.283791 0.756106 F\n0.602099 0.944494 0.602969 F\n0.897901 0.944494 0.102969 F\n0.568656 0.283791 0.256106 F\n0.431344 0.716209 0.743894 F\n0.397901 0.055506 0.397031 F\n0.068656 0.716209 0.243894 F\n0.102099 0.055506 0.897031 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"V",
"Ag",
"O",
"F"
],
"chemical_system": "Ag-F-O-V",
"density": 5.744280330688893,
"density_atomic": 0.07257073908122234,
"volume": 771.660874740767,
"volume_molar": 8.298304297631477,
"formula_full": "V8 Ag16 O24 F8",
"formula_reduced": "VAg2O3F",
"formula_anonymous": "ABC2D3",
"energy": -341.54320652,
"energy_per_atom": -6.098985830714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.75920652,
"band_gap": 1.2511,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:17.973000Z",
"spacegroup": 14
},
{
"id": "mp-1179537",
"created_at": "2022-09-04T14:48:27.344229Z",
"structure_string": "Te2 P6 N8 O36\n1.0\n5.877479 0.000000 0.000000\n0.000000 10.700594 0.000000\n0.000000 7.084956 14.517903\nTe P N O\n2 6 8 36\ndirect\n0.929733 0.024385 0.462972 Te\n0.070267 0.024385 0.962972 Te\n0.573329 0.724872 0.374090 P\n0.426671 0.724872 0.874090 P\n0.948974 0.335991 0.858713 P\n0.051026 0.335991 0.358713 P\n0.600803 0.276167 0.108507 P\n0.399197 0.276167 0.608507 P\n0.161016 0.990205 0.182824 N\n0.838984 0.990205 0.682824 N\n0.770013 0.231865 0.807830 N\n0.229987 0.231865 0.307830 N\n0.531716 0.712823 0.695026 N\n0.468284 0.712823 0.195026 N\n0.963786 0.467264 0.053260 N\n0.036214 0.467264 0.553260 N\n0.989586 0.566712 0.557271 O\n0.010414 0.566712 0.057271 O\n0.174135 0.756084 0.847432 O\n0.825865 0.756084 0.347432 O\n0.020378 0.958830 0.702672 O\n0.979622 0.958830 0.202672 O\n0.729984 0.031297 0.376388 O\n0.270016 0.031297 0.876388 O\n0.394567 0.254378 0.063836 O\n0.605433 0.254378 0.563836 O\n0.483540 0.771034 0.445297 O\n0.516460 0.771034 0.945297 O\n0.750383 0.974121 0.571933 O\n0.249617 0.974121 0.071933 O\n0.584618 0.776539 0.787620 O\n0.415382 0.776539 0.287620 O\n0.956061 0.202458 0.959778 O\n0.043939 0.202458 0.459778 O\n0.661487 0.428688 0.086179 O\n0.338513 0.428688 0.586179 O\n0.160432 0.353616 0.804825 O\n0.839568 0.353616 0.304825 O\n0.214910 0.098598 0.347549 O\n0.785090 0.098598 0.847549 O\n0.334477 0.292009 0.235631 O\n0.665523 0.292009 0.735631 O\n0.111753 0.873219 0.532490 O\n0.888247 0.873219 0.032490 O\n0.412233 0.563327 0.924452 O\n0.587767 0.563327 0.424452 O\n0.803417 0.447142 0.861297 O\n0.196583 0.447142 0.361297 O\n0.350106 0.684595 0.688514 O\n0.649894 0.684595 0.188514 O\n0.766213 0.170478 0.166814 O\n0.233787 0.170478 0.666814 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Te",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-Te",
"density": 2.0533777949058347,
"density_atomic": 0.056950885452235964,
"volume": 913.0674542999299,
"volume_molar": 10.574270640709702,
"formula_full": "Te2 P6 N8 O36",
"formula_reduced": "TeP3(N2O9)2",
"formula_anonymous": "AB3C4D18",
"energy": -341.57468252,
"energy_per_atom": -6.568743894615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.84268252,
"band_gap": 0.1008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.8196729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.575000Z",
"spacegroup": 7
},
{
"id": "mp-18271",
"created_at": "2022-09-04T14:43:12.034073Z",
"structure_string": "Na10 Ti4 Si4 P2 O26\n1.0\n5.460571 0.000000 0.000000\n-0.070736 7.158267 0.000000\n-1.679300 -2.572277 14.374309\nNa Ti Si P O\n10 4 4 2 26\ndirect\n0.755591 0.256265 0.580993 Na\n0.244409 0.743735 0.419007 Na\n0.326017 0.539655 0.604517 Na\n0.673983 0.460345 0.395483 Na\n0.321249 0.032673 0.637567 Na\n0.678751 0.967327 0.362433 Na\n0.754069 0.877345 0.001102 Na\n0.173221 0.420950 0.231602 Na\n0.826779 0.579050 0.768398 Na\n0.245931 0.122655 0.998898 Na\n0.778623 0.382224 0.989530 Ti\n0.221377 0.617776 0.010470 Ti\n0.828760 0.069513 0.779094 Ti\n0.171240 0.930487 0.220906 Ti\n0.353149 0.358179 0.803106 Si\n0.327547 0.794907 0.824474 Si\n0.646851 0.641821 0.196894 Si\n0.672453 0.205093 0.175526 Si\n0.178053 0.226952 0.429935 P\n0.821947 0.773048 0.570065 P\n0.669855 0.769654 0.474002 O\n0.330145 0.230346 0.525998 O\n0.748321 0.598582 0.611934 O\n0.251679 0.401418 0.388066 O\n0.100893 0.774427 0.560320 O\n0.899107 0.225573 0.439680 O\n0.917735 0.577648 0.932959 O\n0.082265 0.422352 0.067041 O\n0.765679 0.965030 0.636204 O\n0.234321 0.034970 0.363796 O\n0.861685 0.173420 0.908229 O\n0.138315 0.826580 0.091771 O\n0.586661 0.269117 0.750797 O\n0.413339 0.730883 0.249203 O\n0.097630 0.240987 0.757642 O\n0.902370 0.759013 0.242358 O\n0.412992 0.393700 0.917539 O\n0.587008 0.606300 0.082461 O\n0.555128 0.901526 0.791390 O\n0.444872 0.098474 0.208610 O\n0.678654 0.429988 0.230333 O\n0.321346 0.570012 0.769667 O\n0.641408 0.199939 0.063828 O\n0.358592 0.800061 0.936172 O\n0.939562 0.124203 0.207804 O\n0.060438 0.875797 0.792196 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Ti",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Ti",
"density": 2.989799037290308,
"density_atomic": 0.08187002132766372,
"volume": 561.8662271492128,
"volume_molar": 7.355733713440637,
"formula_full": "Na10 Ti4 Si4 P2 O26",
"formula_reduced": "Na5Ti2Si2PO13",
"formula_anonymous": "AB2C2D5E13",
"energy": -341.60564718,
"energy_per_atom": -7.426209721304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.74364718,
"band_gap": 2.4245,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.345000Z",
"spacegroup": 2
},
{
"id": "mp-1224179",
"created_at": "2022-09-04T14:44:11.012779Z",
"structure_string": "K6 Na2 P8 H8 O28\n1.0\n3.651840 8.575945 0.000000\n-3.651840 8.575945 0.000000\n0.000000 1.981669 10.993290\nK Na P H O\n6 2 8 8 28\ndirect\n0.192926 0.528480 0.971352 K\n0.472118 0.807465 0.528279 K\n0.807465 0.472118 0.028279 K\n0.528480 0.192926 0.471352 K\n0.801422 0.200714 0.750613 K\n0.200714 0.801422 0.250613 K\n0.498051 0.999899 0.000004 Na\n0.999899 0.498051 0.500004 Na\n0.783743 0.826348 0.255770 P\n0.173777 0.215985 0.244625 P\n0.215985 0.173777 0.744625 P\n0.826348 0.783743 0.755770 P\n0.676110 0.185586 0.106242 P\n0.806301 0.331195 0.392251 P\n0.331195 0.806301 0.892251 P\n0.185586 0.676110 0.606242 P\n0.523973 0.874838 0.234344 H\n0.126624 0.474371 0.265858 H\n0.474371 0.126624 0.765858 H\n0.874838 0.523973 0.734344 H\n0.017218 0.988494 0.991871 H\n0.988494 0.017218 0.491871 H\n0.576175 0.409553 0.232789 H\n0.409553 0.576175 0.732789 H\n0.678882 0.057228 0.226573 O\n0.944752 0.317944 0.274213 O\n0.317944 0.944752 0.774213 O\n0.057228 0.678882 0.726573 O\n0.997103 0.690407 0.199775 O\n0.311645 0.001845 0.299880 O\n0.001845 0.311645 0.799880 O\n0.690407 0.997103 0.699775 O\n0.748855 0.806959 0.391357 O\n0.192801 0.252130 0.109182 O\n0.252130 0.192801 0.609182 O\n0.806959 0.748855 0.891357 O\n0.659768 0.808752 0.186610 O\n0.191854 0.339603 0.313938 O\n0.339603 0.191854 0.813938 O\n0.808752 0.659768 0.686610 O\n0.592101 0.185580 0.002754 O\n0.816267 0.404832 0.498111 O\n0.404832 0.816267 0.998111 O\n0.185580 0.592101 0.502754 O\n0.528728 0.399879 0.157261 O\n0.604968 0.457660 0.340037 O\n0.457660 0.604968 0.840037 O\n0.399879 0.528728 0.657261 O\n0.884383 0.110305 0.085131 O\n0.893364 0.112240 0.418481 O\n0.112240 0.893364 0.918481 O\n0.110305 0.884383 0.585131 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-K-Na-O-P",
"density": 2.3739524124914104,
"density_atomic": 0.07551825303637584,
"volume": 688.5752504755704,
"volume_molar": 7.974417465800273,
"formula_full": "K6 Na2 P8 H8 O28",
"formula_reduced": "K3NaP4(H2O7)2",
"formula_anonymous": "AB3C4D4E14",
"energy": -341.61262779,
"energy_per_atom": -6.569473611346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.37662779,
"band_gap": 5.2931,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.611000Z",
"spacegroup": 9
},
{
"id": "mp-677474",
"created_at": "2022-09-04T14:41:04.092300Z",
"structure_string": "Na8 Al6 Ge6 N2 O30\n1.0\n9.213172 0.000000 0.000000\n0.000000 9.237421 0.000000\n0.000000 0.008691 9.273409\nNa Al Ge N O\n8 6 6 2 30\ndirect\n0.183953 0.813309 0.187949 Na\n0.183953 0.186691 0.812051 Na\n0.316514 0.682578 0.685582 Na\n0.316514 0.317422 0.314418 Na\n0.686244 0.681024 0.315146 Na\n0.686244 0.318976 0.684854 Na\n0.809012 0.810657 0.812699 Na\n0.809012 0.189343 0.187301 Na\n0.999920 0.749459 0.500125 Al\n0.999920 0.250541 0.499875 Al\n0.249337 0.500000 0.000000 Al\n0.499820 0.000452 0.750063 Al\n0.499820 0.999548 0.249937 Al\n0.749910 0.500000 0.000000 Al\n0.000015 0.499918 0.250380 Ge\n0.000015 0.500082 0.749620 Ge\n0.250162 0.000000 0.500000 Ge\n0.499484 0.249866 0.999819 Ge\n0.499484 0.750134 0.000181 Ge\n0.749424 0.000000 0.500000 Ge\n0.008751 0.000000 0.000000 N\n0.461364 0.500000 0.500000 N\n0.067526 0.645412 0.645600 O\n0.067526 0.354588 0.354400 O\n0.147710 0.852811 0.435318 O\n0.147710 0.147189 0.564682 O\n0.146855 0.565570 0.147296 O\n0.146855 0.434430 0.852704 O\n0.353396 0.646642 0.933963 O\n0.353396 0.353358 0.066037 O\n0.354368 0.932560 0.645391 O\n0.354368 0.067440 0.354609 O\n0.431766 0.854230 0.145356 O\n0.431766 0.145770 0.854644 O\n0.534660 0.539898 0.609841 O\n0.534660 0.460102 0.390159 O\n0.566761 0.855676 0.855917 O\n0.566761 0.144324 0.144083 O\n0.643554 0.930908 0.356628 O\n0.643554 0.069092 0.643372 O\n0.644530 0.645278 0.066991 O\n0.644530 0.354722 0.933009 O\n0.854365 0.434018 0.145875 O\n0.854365 0.565982 0.854125 O\n0.853276 0.853929 0.565889 O\n0.853276 0.146071 0.434111 O\n0.932685 0.644453 0.355292 O\n0.932685 0.355547 0.644708 O\n0.978363 0.984359 0.157823 O\n0.978363 0.015641 0.842177 O\n0.976146 0.154789 0.981460 O\n0.976146 0.845211 0.018540 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Al",
"Ge",
"N",
"O"
],
"chemical_system": "Al-Ge-N-Na-O",
"density": 2.7134336071605585,
"density_atomic": 0.06588764921074088,
"volume": 789.2222688607178,
"volume_molar": 9.140014603857322,
"formula_full": "Na8 Al6 Ge6 N2 O30",
"formula_reduced": "Na4Al3Ge3NO15",
"formula_anonymous": "AB3C3D4E15",
"energy": -341.61576667,
"energy_per_atom": -6.569533974423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.00576667,
"band_gap": 1.633,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0021385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.886000Z",
"spacegroup": 3
},
{
"id": "mp-707172",
"created_at": "2022-09-04T14:39:06.282540Z",
"structure_string": "K6 P8 H10 O28\n1.0\n4.521760 8.729400 0.000000\n-4.521760 8.729400 0.000000\n0.000000 7.037380 8.601798\nK P H O\n6 8 10 28\ndirect\n0.438810 0.561190 0.750000 K\n0.561190 0.438810 0.250000 K\n0.208218 0.095375 0.615743 K\n0.904625 0.791782 0.884257 K\n0.791782 0.904625 0.384257 K\n0.095375 0.208218 0.115743 K\n0.873501 0.485025 0.807091 P\n0.514975 0.126499 0.692909 P\n0.126499 0.514975 0.192909 P\n0.485025 0.873501 0.307091 P\n0.729227 0.207501 0.983949 P\n0.792499 0.270773 0.516051 P\n0.270773 0.792499 0.016051 P\n0.207501 0.729227 0.483949 P\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.507007 0.149746 0.051723 H\n0.850254 0.492993 0.448277 H\n0.492993 0.850254 0.948277 H\n0.149746 0.507007 0.551723 H\n0.726755 0.776874 0.730813 H\n0.223126 0.273245 0.769187 H\n0.273245 0.223126 0.269187 H\n0.776874 0.726755 0.230813 H\n0.859111 0.492983 0.945010 O\n0.507017 0.140889 0.554990 O\n0.140889 0.507017 0.054990 O\n0.492983 0.859111 0.445010 O\n0.800723 0.676841 0.687734 O\n0.323159 0.199277 0.812266 O\n0.199277 0.323159 0.312266 O\n0.676841 0.800723 0.187734 O\n0.056217 0.381005 0.711970 O\n0.618995 0.943783 0.788030 O\n0.943783 0.618995 0.288030 O\n0.381005 0.056217 0.211970 O\n0.733850 0.403317 0.861086 O\n0.596683 0.266150 0.638914 O\n0.266150 0.596683 0.138914 O\n0.403317 0.733850 0.361086 O\n0.911029 0.067876 0.922726 O\n0.932124 0.088971 0.577274 O\n0.088971 0.932124 0.077274 O\n0.067876 0.911029 0.422726 O\n0.677023 0.186942 0.146768 O\n0.813058 0.322977 0.353232 O\n0.322977 0.813058 0.853232 O\n0.186942 0.677023 0.646768 O\n0.585581 0.215771 0.953162 O\n0.784229 0.414419 0.546838 O\n0.414419 0.784229 0.046838 O\n0.215771 0.585581 0.453162 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.2996948131716612,
"density_atomic": 0.07657591703372736,
"volume": 679.0646722140714,
"volume_molar": 7.864275079262305,
"formula_full": "K6 P8 H10 O28",
"formula_reduced": "K3P4H5O14",
"formula_anonymous": "A3B4C5D14",
"energy": -341.61934265,
"energy_per_atom": -6.569602743269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.38334265,
"band_gap": 5.4137,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.633000Z",
"spacegroup": 15
},
{
"id": "mp-759774",
"created_at": "2022-09-04T14:39:14.462555Z",
"structure_string": "Na6 Ti11 O24\n1.0\n3.048368 5.416263 0.000000\n-3.048368 5.416263 0.000000\n0.000000 0.316512 15.080891\nNa Ti O\n6 11 24\ndirect\n0.663098 0.663098 0.916116 Na\n0.669889 0.669889 0.663629 Na\n0.833264 0.833264 0.458014 Na\n0.334789 0.334789 0.585055 Na\n0.331587 0.331587 0.332168 Na\n0.997370 0.997370 0.250357 Na\n0.166294 0.669792 0.795149 Ti\n0.334613 0.334613 0.961774 Ti\n0.669792 0.166294 0.795149 Ti\n0.334320 0.832358 0.457143 Ti\n0.163936 0.163936 0.795650 Ti\n0.001667 0.001667 0.619657 Ti\n0.832358 0.334320 0.457143 Ti\n0.666747 0.666747 0.294100 Ti\n0.000581 0.497884 0.121384 Ti\n0.500423 0.500423 0.122090 Ti\n0.497884 0.000581 0.121384 Ti\n0.862825 0.862825 0.715631 O\n0.289269 0.861425 0.721621 O\n0.474430 0.474430 0.868765 O\n0.050835 0.477467 0.869726 O\n0.477467 0.050835 0.869726 O\n0.334245 0.334245 0.729827 O\n0.169864 0.726168 0.548208 O\n0.495747 0.940357 0.368543 O\n0.861425 0.289269 0.721621 O\n0.647942 0.647942 0.520673 O\n0.998002 0.998002 0.859532 O\n0.940357 0.495747 0.368543 O\n0.517252 0.517252 0.381131 O\n0.380264 0.804152 0.196303 O\n0.726168 0.169864 0.548208 O\n0.803704 0.803704 0.202131 O\n0.148645 0.148645 0.535976 O\n0.804152 0.380264 0.196303 O\n0.669042 0.669042 0.058481 O\n0.018294 0.018294 0.395119 O\n0.189363 0.616766 0.046301 O\n0.332959 0.332959 0.187439 O\n0.616766 0.189363 0.046301 O\n0.192371 0.192371 0.047926 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.4960475604953167,
"density_atomic": 0.08233030449006279,
"volume": 497.9940284922506,
"volume_molar": 7.31461009077996,
"formula_full": "Na6 Ti11 O24",
"formula_reduced": "Na6Ti11O24",
"formula_anonymous": "A6B11C24",
"energy": -341.62746496,
"energy_per_atom": -8.332377194146341,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.13946496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0224211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.784000Z",
"spacegroup": 8
},
{
"id": "mp-1198861",
"created_at": "2022-09-04T14:41:28.123355Z",
"structure_string": "Sm2 Te1 Mo6 O44\n1.0\n9.143086 0.000000 0.000000\n3.635370 9.373341 0.000000\n0.791705 1.586319 10.917923\nSm Te Mo O\n2 1 6 44\ndirect\n0.235323 0.786925 0.663817 Sm\n0.764677 0.213075 0.336183 Sm\n0.000000 0.500000 0.500000 Te\n0.679638 0.730180 0.646889 Mo\n0.320362 0.269820 0.353111 Mo\n0.775399 0.814176 0.330618 Mo\n0.224601 0.185824 0.669382 Mo\n0.094532 0.592480 0.200133 Mo\n0.905468 0.407520 0.799867 Mo\n0.933603 0.714335 0.535977 O\n0.066397 0.285665 0.464023 O\n0.816176 0.499107 0.595655 O\n0.183824 0.500893 0.404345 O\n0.653137 0.770356 0.469690 O\n0.346863 0.229644 0.530310 O\n0.655794 0.900305 0.673655 O\n0.344206 0.099695 0.326345 O\n0.495412 0.705396 0.690747 O\n0.504588 0.294604 0.309253 O\n0.883971 0.578505 0.349138 O\n0.116029 0.421495 0.650862 O\n0.982575 0.777269 0.261306 O\n0.017425 0.222731 0.738694 O\n0.760271 0.993642 0.358329 O\n0.239729 0.006358 0.641671 O\n0.658387 0.841001 0.208855 O\n0.341613 0.158999 0.791145 O\n0.186959 0.376420 0.222295 O\n0.813041 0.623580 0.777705 O\n0.975658 0.612504 0.079087 O\n0.024342 0.387496 0.920913 O\n0.257200 0.628393 0.137226 O\n0.742800 0.371607 0.862774 O\n0.977042 0.895625 0.812215 O\n0.022958 0.104375 0.187785 O\n0.222609 0.878020 0.949653 O\n0.777391 0.121980 0.050347 O\n0.999611 0.764190 0.830708 O\n0.000389 0.235810 0.169292 O\n0.318567 0.499229 0.881578 O\n0.681433 0.500771 0.118422 O\n0.320329 0.525912 0.759046 O\n0.679671 0.474088 0.240954 O\n0.047778 0.757716 0.577163 O\n0.952222 0.242284 0.422837 O\n0.308994 0.790823 0.433131 O\n0.691006 0.209177 0.566869 O\n0.183806 0.997850 0.982174 O\n0.816194 0.002150 0.017826 O\n0.371727 0.689908 0.374039 O\n0.628273 0.310092 0.625961 O\n0.616305 0.629156 0.070774 O\n0.383695 0.370844 0.929226 O\n",
"nsites": 53,
"nelements": 4,
"elements": [
"Sm",
"Te",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sm-Te",
"density": 3.0310481205608166,
"density_atomic": 0.05664330962567336,
"volume": 935.6797890209783,
"volume_molar": 10.631689425983838,
"formula_full": "Sm2 Te1 Mo6 O44",
"formula_reduced": "Sm2Te(Mo3O22)2",
"formula_anonymous": "AB2C6D44",
"energy": -341.63189561,
"energy_per_atom": -6.445884822830189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.41989561,
"band_gap": 0.3155,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9956916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.661000Z",
"spacegroup": 2
},
{
"id": "mp-722623",
"created_at": "2022-09-04T14:46:58.058068Z",
"structure_string": "Li66 Be24 H35\n1.0\n-10.446833 0.000000 0.000000\n-0.013164 -11.003789 0.000000\n0.433932 1.171619 12.578063\nLi Be H\n66 24 35\ndirect\n0.560238 0.915371 0.171920 Li\n0.010803 0.948986 0.215134 Li\n0.345042 0.210113 0.045893 Li\n0.845219 0.250883 0.087936 Li\n0.886071 0.790862 0.066344 Li\n0.384621 0.737628 0.062690 Li\n0.460684 0.430046 0.141888 Li\n0.894462 0.441987 0.245376 Li\n0.686779 0.701828 0.523089 Li\n0.061352 0.669595 0.567811 Li\n0.022644 0.125003 0.547853 Li\n0.561383 0.213723 0.595061 Li\n0.163274 0.444587 0.609310 Li\n0.254150 0.960968 0.617182 Li\n0.591383 0.974521 0.595971 Li\n0.662435 0.468615 0.595780 Li\n0.673762 0.587034 0.878357 Li\n0.339977 0.355719 0.876605 Li\n0.424081 0.104527 0.779860 Li\n0.847006 0.011546 0.682959 Li\n0.204304 0.044487 0.913636 Li\n0.348022 0.614576 0.844349 Li\n0.890600 0.103276 0.894015 Li\n0.884369 0.537640 0.019894 Li\n0.624109 0.078445 0.944935 Li\n0.105548 0.131776 0.133033 Li\n0.464205 0.783686 0.599172 Li\n0.438864 0.549708 0.644807 Li\n0.670517 0.685203 0.106994 Li\n0.121743 0.677029 0.119316 Li\n0.882210 0.529634 0.714249 Li\n0.924996 0.864024 0.510781 Li\n0.777467 0.128348 0.506704 Li\n0.874046 0.553963 0.473458 Li\n0.372821 0.000786 0.450966 Li\n0.276965 0.520022 0.449117 Li\n0.093206 0.281748 0.951108 Li\n0.173417 0.798429 0.936357 Li\n0.608870 0.811205 0.954839 Li\n0.622099 0.321696 0.976027 Li\n0.720032 0.609464 0.300354 Li\n0.764724 0.128418 0.252297 Li\n0.311952 0.595978 0.244054 Li\n0.326752 0.040897 0.242584 Li\n0.078200 0.888247 0.743740 Li\n0.624578 0.907202 0.771339 Li\n0.570201 0.365721 0.772897 Li\n0.079985 0.405777 0.779621 Li\n0.906520 0.715694 0.861643 Li\n0.839238 0.347340 0.858135 Li\n0.181160 0.176012 0.743437 Li\n0.352007 0.875588 0.790429 Li\n0.972523 0.213674 0.346124 Li\n0.567191 0.126927 0.371065 Li\n0.531804 0.510126 0.397704 Li\n0.079052 0.590174 0.345576 Li\n0.567032 0.138782 0.135475 Li\n0.450835 0.299790 0.306119 Li\n0.142183 0.413297 0.145903 Li\n0.124099 0.979870 0.409999 Li\n0.667319 0.910647 0.400931 Li\n0.211317 0.307912 0.317617 Li\n0.751030 0.357575 0.415235 Li\n0.935167 0.759446 0.306915 Li\n0.442471 0.787602 0.343898 Li\n0.231096 0.224744 0.503498 Li\n0.996421 0.972739 0.006664 Be\n0.360382 0.336042 0.665650 Be\n0.111432 0.577708 0.917469 Be\n0.252717 0.723472 0.647556 Be\n0.665253 0.329447 0.219157 Be\n0.777210 0.902770 0.231345 Be\n0.036899 0.396284 0.451064 Be\n0.196043 0.807012 0.298279 Be\n0.781043 0.282155 0.670154 Be\n0.862339 0.754636 0.661020 Be\n0.392392 0.960997 0.021262 Be\n0.492553 0.533788 0.990853 Be\n0.711205 0.167526 0.779597 Be\n0.948540 0.215333 0.720775 Be\n0.246536 0.774959 0.465169 Be\n0.877932 0.992587 0.365951 Be\n0.686743 0.468273 0.123103 Be\n0.284338 0.522700 0.019749 Be\n0.925013 0.335019 0.577091 Be\n0.419523 0.361377 0.513887 Be\n0.217180 0.892162 0.124351 Be\n0.798716 0.998207 0.090854 Be\n0.109031 0.653815 0.764345 Be\n0.679279 0.697951 0.710909 Be\n0.735282 0.039042 0.802761 H\n0.024447 0.639248 0.997370 H\n0.041267 0.087586 0.975414 H\n0.769912 0.307775 0.557696 H\n0.200220 0.069091 0.525715 H\n0.613121 0.744386 0.805406 H\n0.244520 0.018053 0.761357 H\n0.979326 0.684268 0.714323 H\n0.597014 0.073585 0.497695 H\n0.389237 0.251047 0.569438 H\n0.931359 0.869907 0.661565 H\n0.225819 0.548742 0.121521 H\n0.179544 0.610647 0.670724 H\n0.461679 0.079175 0.026971 H\n0.017265 0.098964 0.697760 H\n0.781286 0.688057 0.975402 H\n0.533359 0.649910 0.955742 H\n0.468548 0.942378 0.692625 H\n0.588991 0.641201 0.629446 H\n0.091183 0.520589 0.478396 H\n0.076493 0.927341 0.090512 H\n0.881325 0.708513 0.548284 H\n0.606829 0.225981 0.261037 H\n0.698269 0.537911 0.455937 H\n0.485331 0.869785 0.046689 H\n0.174908 0.457658 0.951571 H\n0.566762 0.542602 0.096624 H\n0.253081 0.669557 0.533507 H\n0.375606 0.703362 0.698905 H\n0.777067 0.566932 0.152766 H\n0.860317 0.946058 0.985803 H\n0.900427 0.600826 0.338555 H\n0.251804 0.208508 0.913089 H\n0.221040 0.776980 0.064845 H\n0.720428 0.216248 0.893926 H\n",
"nsites": 125,
"nelements": 3,
"elements": [
"Li",
"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.8150208289237363,
"density_atomic": 0.08645086458997206,
"volume": 1445.9080379688821,
"volume_molar": 6.965969384531227,
"formula_full": "Li66 Be24 H35",
"formula_reduced": "Li66Be24H35",
"formula_anonymous": "A24B35C66",
"energy": -341.66327315,
"energy_per_atom": -2.7333061852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.39827315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5099892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.825000Z",
"spacegroup": 1
},
{
"id": "mp-755531",
"created_at": "2022-09-04T14:41:02.921827Z",
"structure_string": "Li2 V2 P8 H8 O28\n1.0\n5.167416 0.075544 -0.107047\n-0.605973 13.524793 0.467103\n-1.031320 -0.528767 7.352759\nLi V P H O\n2 2 8 8 28\ndirect\n0.248522 0.249811 0.000979 Li\n0.751245 0.750285 0.999239 Li\n0.500201 0.499964 0.999810 V\n0.000116 0.000039 0.000052 V\n0.429649 0.090261 0.729681 P\n0.929534 0.590105 0.729546 P\n0.070633 0.409917 0.270295 P\n0.570269 0.909711 0.270465 P\n0.694062 0.302767 0.762884 P\n0.194256 0.802633 0.762806 P\n0.805780 0.197416 0.237250 P\n0.305844 0.697148 0.236995 P\n0.464209 0.370397 0.524583 H\n0.964206 0.870286 0.524627 H\n0.035743 0.129775 0.475492 H\n0.535627 0.629565 0.475366 H\n0.201890 0.487382 0.636580 H\n0.701857 0.987418 0.636749 H\n0.298068 0.012563 0.363443 H\n0.798168 0.512629 0.363177 H\n0.273994 0.065515 0.879192 O\n0.773782 0.565462 0.879019 O\n0.226520 0.434513 0.120874 O\n0.726015 0.934490 0.121032 O\n0.291381 0.073281 0.536057 O\n0.791188 0.573209 0.535912 O\n0.208827 0.426796 0.463983 O\n0.708419 0.926673 0.464114 O\n0.567892 0.371497 0.889694 O\n0.068613 0.871142 0.890235 O\n0.931409 0.128854 0.109904 O\n0.432166 0.628449 0.110204 O\n0.526024 0.219767 0.185357 O\n0.026137 0.719469 0.184841 O\n0.973754 0.280447 0.815065 O\n0.474024 0.780281 0.814674 O\n0.508779 0.203056 0.769890 O\n0.008797 0.702950 0.769687 O\n0.991266 0.297076 0.230129 O\n0.491125 0.796932 0.230190 O\n0.639040 0.338936 0.563927 O\n0.139138 0.838904 0.563893 O\n0.860926 0.161220 0.436206 O\n0.360730 0.660982 0.435967 O\n0.693937 0.028921 0.755878 O\n0.193715 0.528802 0.755769 O\n0.806517 0.471231 0.243994 O\n0.306006 0.971073 0.244291 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.6482328290056985,
"density_atomic": 0.09339968100043326,
"volume": 513.9203848006433,
"volume_molar": 6.447710201464247,
"formula_full": "Li2 V2 P8 H8 O28",
"formula_reduced": "LiVP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
"energy": -341.66418318,
"energy_per_atom": -7.11800381625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.02818318,
"band_gap": 2.1292,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3935073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.587000Z",
"spacegroup": 2
}
]
}