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=112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=110",
"results": [
{
"id": "mp-1228648",
"created_at": "2022-09-04T14:43:05.983958Z",
"structure_string": "Ca24 Mg8 B16 C8 O73\n1.0\n7.437477 -7.440449 0.000000\n7.437477 7.440449 0.000000\n0.000000 0.000000 14.873844\nCa Mg B C O\n24 8 16 8 73\ndirect\n0.000000 0.500000 0.012034 Ca\n0.500000 0.000000 0.512168 Ca\n0.762081 0.737736 0.250047 Ca\n0.262264 0.237919 0.749953 Ca\n0.237869 0.737908 0.249947 Ca\n0.737908 0.237869 0.750053 Ca\n0.000000 0.000000 0.238028 Ca\n0.500000 0.500000 0.737854 Ca\n0.737830 0.262170 0.500000 Ca\n0.237697 0.762303 0.000000 Ca\n0.262181 0.262181 0.500000 Ca\n0.761970 0.761970 0.000000 Ca\n0.000000 0.500000 0.487832 Ca\n0.500000 0.000000 0.987966 Ca\n0.762131 0.262092 0.249947 Ca\n0.262092 0.762131 0.750053 Ca\n0.000000 0.000000 0.761972 Ca\n0.500000 0.500000 0.262146 Ca\n0.737819 0.737819 0.500000 Ca\n0.238030 0.238030 0.000000 Ca\n0.237919 0.262264 0.250047 Ca\n0.737736 0.762081 0.749953 Ca\n0.262170 0.737830 0.500000 Ca\n0.762303 0.237697 0.000000 Ca\n0.000200 0.750129 0.124799 Mg\n0.500007 0.250000 0.625013 Mg\n0.750000 0.499993 0.374987 Mg\n0.249871 0.999800 0.875201 Mg\n0.250000 0.500007 0.374987 Mg\n0.750129 0.000200 0.875201 Mg\n0.999800 0.249871 0.124799 Mg\n0.499993 0.750000 0.625013 Mg\n0.999319 0.181945 0.909373 B\n0.499996 0.683009 0.408497 B\n0.999985 0.316984 0.341523 B\n0.499994 0.816982 0.841513 B\n0.316991 0.500004 0.591503 B\n0.818055 0.000681 0.090627 B\n0.683016 0.000015 0.658477 B\n0.183018 0.500006 0.158487 B\n0.683009 0.499996 0.591503 B\n0.181945 0.999319 0.090627 B\n0.316984 0.999985 0.658477 B\n0.816982 0.499994 0.158487 B\n0.000681 0.818055 0.909373 B\n0.500004 0.316991 0.408497 B\n0.000015 0.683016 0.341523 B\n0.500006 0.183018 0.841513 B\n0.999972 0.750018 0.624979 C\n0.500021 0.249976 0.124897 C\n0.249982 0.000028 0.375021 C\n0.750024 0.499979 0.875103 C\n0.750018 0.999972 0.375021 C\n0.249976 0.500021 0.875103 C\n0.000028 0.249982 0.624979 C\n0.499979 0.750024 0.124897 C\n0.061428 0.688519 0.563534 O\n0.561318 0.188804 0.063563 O\n0.877080 0.749974 0.624970 O\n0.377071 0.250175 0.125039 O\n0.061414 0.811505 0.686321 O\n0.561429 0.311536 0.186528 O\n0.311481 0.938572 0.436466 O\n0.811196 0.438682 0.936437 O\n0.250026 0.122920 0.375030 O\n0.749825 0.622929 0.874961 O\n0.188495 0.938586 0.313679 O\n0.688464 0.438571 0.813472 O\n0.688519 0.061428 0.436466 O\n0.188804 0.561318 0.936437 O\n0.749974 0.877080 0.375030 O\n0.250175 0.377071 0.874961 O\n0.811505 0.061414 0.313679 O\n0.311536 0.561429 0.813472 O\n0.938572 0.311481 0.563534 O\n0.438682 0.811196 0.063563 O\n0.122920 0.250026 0.624970 O\n0.622929 0.749825 0.125039 O\n0.938586 0.188495 0.686321 O\n0.438571 0.688464 0.186528 O\n0.000000 0.000000 0.000000 O\n0.991612 0.739078 0.984491 O\n0.491894 0.241358 0.485080 O\n0.359813 0.389664 0.633363 O\n0.859022 0.889544 0.133808 O\n0.648262 0.381562 0.625255 O\n0.149842 0.881049 0.126401 O\n0.991883 0.758630 0.264947 O\n0.491904 0.258713 0.764874 O\n0.648255 0.118438 0.624685 O\n0.148320 0.618411 0.124772 O\n0.359820 0.110347 0.616588 O\n0.859735 0.610399 0.116709 O\n0.758642 0.508106 0.514920 O\n0.260922 0.008388 0.015509 O\n0.110456 0.140978 0.866192 O\n0.610336 0.640187 0.366637 O\n0.118951 0.850158 0.873599 O\n0.618438 0.351738 0.374745 O\n0.241370 0.008117 0.735053 O\n0.741287 0.508096 0.235126 O\n0.881562 0.351745 0.375315 O\n0.381589 0.851680 0.875228 O\n0.889653 0.640180 0.383412 O\n0.389601 0.140265 0.883291 O\n0.241358 0.491894 0.514920 O\n0.739078 0.991612 0.015509 O\n0.889544 0.859022 0.866192 O\n0.389664 0.359813 0.366637 O\n0.881049 0.149842 0.873599 O\n0.381562 0.648262 0.374745 O\n0.758630 0.991883 0.735053 O\n0.258713 0.491904 0.235126 O\n0.118438 0.648255 0.375315 O\n0.618411 0.148320 0.875228 O\n0.110347 0.359820 0.383412 O\n0.610399 0.859735 0.883291 O\n0.008388 0.260922 0.984491 O\n0.508106 0.758642 0.485080 O\n0.640187 0.610336 0.633363 O\n0.140978 0.110456 0.133808 O\n0.351738 0.618438 0.625255 O\n0.850158 0.118951 0.126401 O\n0.008117 0.241370 0.264947 O\n0.508096 0.741287 0.764874 O\n0.351745 0.881562 0.624685 O\n0.851680 0.381589 0.124772 O\n0.640180 0.889653 0.616588 O\n0.140265 0.389601 0.116709 O\n",
"nsites": 129,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"B",
"C",
"O"
],
"chemical_system": "B-C-Ca-Mg-O",
"density": 2.615946454706124,
"density_atomic": 0.0783631188421792,
"volume": 1646.1825652932707,
"volume_molar": 7.684917151049587,
"formula_full": "Ca24 Mg8 B16 C8 O73",
"formula_reduced": "Ca24Mg8B16C8O73",
"formula_anonymous": "A8B8C16D24E73",
"energy": -989.88670654,
"energy_per_atom": -7.673540360775194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -939.73570654,
"band_gap": 0.1435000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1858029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.745000Z",
"spacegroup": 21
},
{
"id": "mp-1225115",
"created_at": "2022-09-04T14:44:13.907339Z",
"structure_string": "K2 U22 Ge4 O76\n1.0\n5.174743 -8.962918 0.000000\n5.174743 8.962918 0.000000\n0.000000 0.000000 17.412487\nK U Ge O\n2 22 4 76\ndirect\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.250000 K\n0.141758 0.283517 0.750000 U\n0.141758 0.858242 0.750000 U\n0.716483 0.858242 0.750000 U\n0.858242 0.716483 0.250000 U\n0.858242 0.141758 0.250000 U\n0.283517 0.141758 0.250000 U\n0.333333 0.666667 0.900588 U\n0.666667 0.333333 0.400588 U\n0.666667 0.333333 0.099412 U\n0.333333 0.666667 0.599412 U\n0.981410 0.338177 0.940864 U\n0.356767 0.018590 0.940864 U\n0.661823 0.643233 0.940864 U\n0.643233 0.661823 0.440864 U\n0.018590 0.356767 0.440864 U\n0.338177 0.981410 0.440864 U\n0.018590 0.661823 0.059136 U\n0.643233 0.981410 0.059136 U\n0.338177 0.356767 0.059136 U\n0.356767 0.338177 0.559136 U\n0.981410 0.643233 0.559136 U\n0.661823 0.018590 0.559136 U\n0.000000 0.000000 0.400607 Ge\n0.000000 0.000000 0.900607 Ge\n0.000000 0.000000 0.599393 Ge\n0.000000 0.000000 0.099393 Ge\n0.184528 0.470605 0.845419 O\n0.286077 0.815472 0.845419 O\n0.529395 0.713923 0.845419 O\n0.713923 0.529395 0.345419 O\n0.815472 0.286077 0.345419 O\n0.470605 0.184528 0.345419 O\n0.815472 0.529395 0.154581 O\n0.713923 0.184528 0.154581 O\n0.470605 0.286077 0.154581 O\n0.286077 0.470605 0.654581 O\n0.184528 0.713923 0.654581 O\n0.529395 0.815472 0.654581 O\n0.861451 0.353100 0.870497 O\n0.491649 0.138549 0.870497 O\n0.646900 0.508351 0.870497 O\n0.508351 0.646900 0.370497 O\n0.138549 0.491649 0.370497 O\n0.353100 0.861451 0.370497 O\n0.138549 0.646900 0.129503 O\n0.508351 0.861451 0.129503 O\n0.353100 0.491649 0.129503 O\n0.491649 0.353100 0.629503 O\n0.861451 0.508351 0.629503 O\n0.646900 0.138549 0.629503 O\n0.152019 0.979729 0.869821 O\n0.827709 0.847981 0.869821 O\n0.020271 0.172291 0.869821 O\n0.172291 0.020271 0.369821 O\n0.847981 0.827709 0.369821 O\n0.979729 0.152019 0.369821 O\n0.847981 0.020271 0.130179 O\n0.172291 0.152019 0.130179 O\n0.979729 0.827709 0.130179 O\n0.827709 0.979729 0.630179 O\n0.152019 0.172291 0.630179 O\n0.020271 0.847981 0.630179 O\n0.103269 0.322168 0.015958 O\n0.218899 0.896731 0.015958 O\n0.677832 0.781101 0.015958 O\n0.781101 0.677832 0.515958 O\n0.896731 0.218899 0.515958 O\n0.322168 0.103269 0.515958 O\n0.896731 0.677832 0.984042 O\n0.781101 0.103269 0.984042 O\n0.322168 0.218899 0.984042 O\n0.218899 0.322168 0.484042 O\n0.103269 0.781101 0.484042 O\n0.677832 0.896731 0.484042 O\n0.308947 0.288415 0.782840 O\n0.979469 0.691053 0.782840 O\n0.711585 0.020531 0.782840 O\n0.020531 0.711585 0.282840 O\n0.691053 0.979469 0.282840 O\n0.288415 0.308947 0.282840 O\n0.691053 0.711585 0.217160 O\n0.020531 0.308947 0.217160 O\n0.288415 0.979469 0.217160 O\n0.979469 0.288415 0.717160 O\n0.308947 0.020531 0.717160 O\n0.711585 0.691053 0.717160 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.407669 0.542782 0.966606 O\n0.135114 0.592331 0.966606 O\n0.457218 0.864886 0.966606 O\n0.864886 0.457218 0.466606 O\n0.592331 0.135114 0.466606 O\n0.542782 0.407669 0.466606 O\n0.592331 0.457218 0.033394 O\n0.864886 0.407669 0.033394 O\n0.542782 0.135114 0.033394 O\n0.135114 0.542782 0.533394 O\n0.407669 0.864886 0.533394 O\n0.457218 0.592331 0.533394 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"K",
"U",
"Ge",
"O"
],
"chemical_system": "Ge-K-O-U",
"density": 7.012780271025861,
"density_atomic": 0.0643879101794907,
"volume": 1615.2100558953505,
"volume_molar": 9.352906070739683,
"formula_full": "K2 U22 Ge4 O76",
"formula_reduced": "KU11(GeO19)2",
"formula_anonymous": "AB2C11D38",
"energy": -989.52347631,
"energy_per_atom": -9.514648810673076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -937.31147631,
"band_gap": 0.2987000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3097218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.553000Z",
"spacegroup": 163
},
{
"id": "mp-680761",
"created_at": "2022-09-04T14:48:07.840017Z",
"structure_string": "Cd36 P24 O96\n1.0\n10.524953 0.000000 0.000000\n0.000000 9.341341 0.000000\n0.000000 5.679758 21.763420\nCd P O\n36 24 96\ndirect\n0.709968 0.880716 0.364755 Cd\n0.294933 0.801550 0.295223 Cd\n0.393972 0.518947 0.584351 Cd\n0.788053 0.509496 0.543316 Cd\n0.205067 0.801550 0.795223 Cd\n0.595663 0.879822 0.560398 Cd\n0.103904 0.787895 0.607232 Cd\n0.211947 0.490504 0.456684 Cd\n0.895878 0.143767 0.577207 Cd\n0.711947 0.509496 0.043316 Cd\n0.290032 0.119284 0.635245 Cd\n0.705067 0.198450 0.704777 Cd\n0.896657 0.802008 0.247470 Cd\n0.603904 0.212105 0.892768 Cd\n0.790032 0.880716 0.864755 Cd\n0.396657 0.197992 0.252530 Cd\n0.103343 0.197992 0.752530 Cd\n0.589976 0.570492 0.217774 Cd\n0.209968 0.119284 0.135245 Cd\n0.288053 0.490504 0.956684 Cd\n0.104122 0.856233 0.422793 Cd\n0.794933 0.198450 0.204777 Cd\n0.089976 0.429508 0.282226 Cd\n0.410024 0.429508 0.782226 Cd\n0.604122 0.143767 0.077207 Cd\n0.395878 0.856233 0.922793 Cd\n0.606028 0.481053 0.415649 Cd\n0.095663 0.120178 0.939602 Cd\n0.603343 0.802008 0.747470 Cd\n0.904337 0.879822 0.060398 Cd\n0.404337 0.120178 0.439602 Cd\n0.893972 0.481053 0.915649 Cd\n0.896096 0.212105 0.392768 Cd\n0.396096 0.787895 0.107232 Cd\n0.910024 0.570492 0.717774 Cd\n0.106028 0.518947 0.084351 Cd\n0.141518 0.470515 0.831156 P\n0.364631 0.781395 0.671060 P\n0.641518 0.529485 0.668844 P\n0.436140 0.758898 0.439873 P\n0.358482 0.470515 0.331156 P\n0.572500 0.928001 0.220391 P\n0.579530 0.571539 0.894663 P\n0.063860 0.758898 0.939873 P\n0.854482 0.872886 0.499162 P\n0.145518 0.127114 0.500838 P\n0.645518 0.872886 0.999162 P\n0.079530 0.428461 0.605337 P\n0.420470 0.428461 0.105337 P\n0.920470 0.571539 0.394663 P\n0.072500 0.071999 0.279609 P\n0.635369 0.218605 0.328940 P\n0.864631 0.218605 0.828940 P\n0.135369 0.781395 0.171060 P\n0.427500 0.071999 0.779609 P\n0.563860 0.241102 0.560127 P\n0.354482 0.127114 0.000838 P\n0.858482 0.529485 0.168844 P\n0.936140 0.241102 0.060127 P\n0.927500 0.928001 0.720391 P\n0.304798 0.693340 0.627786 O\n0.465041 0.622752 0.928597 O\n0.254374 0.875077 0.689222 O\n0.044879 0.958698 0.757853 O\n0.745626 0.124923 0.310778 O\n0.182778 0.140279 0.235697 O\n0.140866 0.040830 0.570664 O\n0.700249 0.632080 0.706783 O\n0.817831 0.497029 0.442227 O\n0.917761 0.322353 0.768877 O\n0.534959 0.377248 0.071403 O\n0.299751 0.367920 0.293217 O\n0.173604 0.825604 0.895605 O\n0.455121 0.958698 0.257853 O\n0.417761 0.677647 0.731123 O\n0.317222 0.140279 0.735697 O\n0.009403 0.182375 0.481902 O\n0.244549 0.252878 0.494196 O\n0.035494 0.545244 0.639519 O\n0.861762 0.709677 0.349238 O\n0.359134 0.040830 0.070664 O\n0.682169 0.497029 0.942227 O\n0.030816 0.892489 0.139593 O\n0.969184 0.107511 0.860407 O\n0.640866 0.959170 0.929336 O\n0.509403 0.817625 0.018098 O\n0.138238 0.290323 0.650762 O\n0.949879 0.411094 0.206450 O\n0.530816 0.107511 0.360407 O\n0.541063 0.821188 0.179126 O\n0.923697 0.623857 0.109579 O\n0.199658 0.028708 0.459455 O\n0.958937 0.821188 0.679126 O\n0.050121 0.588906 0.793550 O\n0.423697 0.376143 0.390421 O\n0.576303 0.623857 0.609579 O\n0.300342 0.028708 0.959455 O\n0.582239 0.322353 0.268877 O\n0.673604 0.174396 0.604395 O\n0.464506 0.545244 0.139519 O\n0.613856 0.082290 0.179474 O\n0.889918 0.392473 0.018615 O\n0.610082 0.392473 0.518615 O\n0.800342 0.971292 0.540545 O\n0.638238 0.709677 0.849238 O\n0.182169 0.502971 0.557773 O\n0.974225 0.130375 0.022041 O\n0.965041 0.377248 0.571403 O\n0.389918 0.607527 0.481385 O\n0.474225 0.869625 0.477959 O\n0.243107 0.555802 0.350369 O\n0.964506 0.454756 0.360481 O\n0.449879 0.588906 0.293550 O\n0.525775 0.130375 0.522041 O\n0.744549 0.747122 0.005804 O\n0.535494 0.454756 0.860481 O\n0.326396 0.825604 0.395605 O\n0.386144 0.917710 0.820526 O\n0.756893 0.444198 0.649631 O\n0.200249 0.367920 0.793217 O\n0.699658 0.971292 0.040545 O\n0.799751 0.632080 0.206783 O\n0.055398 0.277149 0.096126 O\n0.859134 0.959170 0.429336 O\n0.444602 0.277149 0.596126 O\n0.682778 0.859721 0.264303 O\n0.990597 0.817625 0.518098 O\n0.544879 0.041302 0.742147 O\n0.555398 0.722851 0.403874 O\n0.110082 0.607527 0.981385 O\n0.256893 0.555802 0.850369 O\n0.955121 0.041302 0.242147 O\n0.944602 0.722851 0.903874 O\n0.550121 0.411094 0.706450 O\n0.490597 0.182375 0.981902 O\n0.695202 0.306660 0.372214 O\n0.469184 0.892489 0.639593 O\n0.804798 0.306660 0.872214 O\n0.754374 0.124923 0.810778 O\n0.743107 0.444198 0.149631 O\n0.886144 0.082290 0.679474 O\n0.361762 0.290323 0.150762 O\n0.034959 0.622752 0.428597 O\n0.082239 0.677647 0.231123 O\n0.255451 0.252878 0.994196 O\n0.113856 0.917710 0.320526 O\n0.076303 0.376143 0.890421 O\n0.041063 0.178812 0.320874 O\n0.195202 0.693340 0.127786 O\n0.317831 0.502971 0.057773 O\n0.025775 0.869625 0.977959 O\n0.245626 0.875077 0.189222 O\n0.826396 0.174396 0.104395 O\n0.458937 0.178812 0.820874 O\n0.817222 0.859721 0.764303 O\n0.755451 0.747122 0.505804 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 4.909408974334761,
"density_atomic": 0.07290680454908186,
"volume": 2139.717972346171,
"volume_molar": 8.260053087288735,
"formula_full": "Cd36 P24 O96",
"formula_reduced": "Cd3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -989.49604205,
"energy_per_atom": -6.342923346474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.54404205,
"band_gap": 2.6444,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.133000Z",
"spacegroup": 14
},
{
"id": "mp-1204132",
"created_at": "2022-09-04T14:46:30.766423Z",
"structure_string": "Zn12 H56 C40 O52\n1.0\n11.686984 0.000000 0.000000\n0.000000 10.250592 0.000000\n-11.316275 0.000000 15.316144\nZn H C O\n12 56 40 52\ndirect\n0.875559 0.923978 0.132119 Zn\n0.124441 0.423978 0.367881 Zn\n0.124441 0.076022 0.867881 Zn\n0.875559 0.576022 0.632119 Zn\n0.065510 0.115747 0.306617 Zn\n0.934490 0.615747 0.193383 Zn\n0.934490 0.884253 0.693383 Zn\n0.065510 0.384253 0.806617 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.024558 0.756891 0.370002 H\n0.975442 0.256891 0.129998 H\n0.975442 0.243109 0.629998 H\n0.024558 0.743109 0.870002 H\n0.282755 0.056235 0.260947 H\n0.717245 0.556235 0.239053 H\n0.717245 0.943765 0.739053 H\n0.282755 0.443765 0.760947 H\n0.000133 0.615582 0.053473 H\n0.999867 0.115582 0.446527 H\n0.999867 0.384418 0.946527 H\n0.000133 0.884418 0.553473 H\n0.746483 0.199857 0.227363 H\n0.253517 0.699857 0.272637 H\n0.253517 0.800143 0.772637 H\n0.746483 0.300143 0.727363 H\n0.735338 0.154685 0.926841 H\n0.264662 0.654685 0.573159 H\n0.264662 0.845315 0.073159 H\n0.735338 0.345315 0.426841 H\n0.519317 0.708839 0.024604 H\n0.480683 0.208839 0.475396 H\n0.480683 0.291161 0.975396 H\n0.519317 0.791161 0.524604 H\n0.352529 0.396112 0.270849 H\n0.647471 0.896112 0.229151 H\n0.647471 0.603888 0.729151 H\n0.352529 0.103888 0.770849 H\n0.236237 0.313205 0.168019 H\n0.763763 0.813205 0.331981 H\n0.763763 0.686795 0.831981 H\n0.236237 0.186795 0.668019 H\n0.548931 0.385768 0.261270 H\n0.451069 0.885768 0.238730 H\n0.451069 0.614232 0.738730 H\n0.548931 0.114232 0.761270 H\n0.462318 0.236198 0.207142 H\n0.537682 0.736198 0.292858 H\n0.537682 0.763802 0.792858 H\n0.462318 0.263802 0.707142 H\n0.502756 0.417606 0.118636 H\n0.497244 0.917606 0.381364 H\n0.497244 0.582394 0.881364 H\n0.502756 0.082394 0.618636 H\n0.336084 0.337602 0.064608 H\n0.663916 0.837602 0.435392 H\n0.663916 0.662398 0.935392 H\n0.336084 0.162398 0.564608 H\n0.253020 0.557304 0.046203 H\n0.746980 0.057304 0.453797 H\n0.746980 0.442696 0.953797 H\n0.253020 0.942696 0.546203 H\n0.416125 0.610164 0.145761 H\n0.583875 0.110164 0.354239 H\n0.583875 0.389836 0.854239 H\n0.416125 0.889836 0.645761 H\n0.324338 0.384003 0.204859 C\n0.675662 0.884003 0.295141 C\n0.675662 0.615997 0.795141 C\n0.324338 0.115997 0.704859 C\n0.449922 0.342539 0.205118 C\n0.550078 0.842539 0.294882 C\n0.550078 0.657461 0.794882 C\n0.449922 0.157461 0.705118 C\n0.410789 0.401786 0.119584 C\n0.589211 0.901786 0.380416 C\n0.589211 0.598214 0.880416 C\n0.410789 0.098214 0.619584 C\n0.338428 0.529478 0.113984 C\n0.661572 0.029478 0.386016 C\n0.661572 0.470522 0.886016 C\n0.338428 0.970522 0.613984 C\n0.010508 0.836305 0.326238 C\n0.989492 0.336305 0.173762 C\n0.989492 0.163695 0.673762 C\n0.010508 0.663695 0.826238 C\n0.177232 0.028581 0.201634 C\n0.822768 0.528581 0.298366 C\n0.822768 0.971419 0.798366 C\n0.177232 0.471419 0.701634 C\n0.982557 0.720082 0.058178 C\n0.017443 0.220082 0.441822 C\n0.017443 0.279918 0.941822 C\n0.982557 0.779918 0.558178 C\n0.729641 0.129379 0.178165 C\n0.270359 0.629379 0.321835 C\n0.270359 0.870621 0.821835 C\n0.729641 0.370621 0.678165 C\n0.726352 0.092452 0.970610 C\n0.273648 0.592452 0.529390 C\n0.273648 0.907548 0.029390 C\n0.726352 0.407548 0.470610 C\n0.634714 0.728766 0.066461 C\n0.365286 0.228766 0.433539 C\n0.365286 0.271234 0.933539 C\n0.634714 0.771234 0.566461 C\n0.277635 0.508983 0.160900 O\n0.722365 0.008983 0.339100 O\n0.722365 0.491017 0.839100 O\n0.277635 0.991017 0.660900 O\n0.947547 0.805753 0.245804 O\n0.052453 0.305753 0.254196 O\n0.052453 0.194247 0.754196 O\n0.947547 0.694247 0.745804 O\n0.057253 0.946709 0.360444 O\n0.942747 0.446709 0.139556 O\n0.942747 0.053291 0.639556 O\n0.057253 0.553291 0.860444 O\n0.078514 0.016187 0.211596 O\n0.921486 0.516187 0.288404 O\n0.921486 0.983813 0.788404 O\n0.078514 0.483813 0.711596 O\n0.166477 0.012343 0.132588 O\n0.833523 0.512343 0.367412 O\n0.833523 0.987657 0.867412 O\n0.166477 0.487657 0.632588 O\n0.954242 0.748749 0.112269 O\n0.045758 0.248749 0.387731 O\n0.045758 0.251251 0.887731 O\n0.954242 0.751251 0.612269 O\n0.992441 0.798231 0.011278 O\n0.007559 0.298231 0.488722 O\n0.007559 0.201769 0.988722 O\n0.992441 0.701769 0.511278 O\n0.842958 0.078803 0.193369 O\n0.157042 0.578803 0.306631 O\n0.157042 0.921197 0.806631 O\n0.842958 0.421197 0.693369 O\n0.603392 0.107475 0.114296 O\n0.396608 0.607475 0.385704 O\n0.396608 0.892525 0.885704 O\n0.603392 0.392525 0.614296 O\n0.836827 0.022296 0.024412 O\n0.163173 0.522296 0.475588 O\n0.163173 0.977704 0.975588 O\n0.836827 0.477704 0.524412 O\n0.612998 0.098328 0.963549 O\n0.387002 0.598328 0.536451 O\n0.387002 0.901672 0.036451 O\n0.612998 0.401672 0.463549 O\n0.669553 0.848381 0.067665 O\n0.330447 0.348381 0.432335 O\n0.330447 0.151619 0.932335 O\n0.669553 0.651619 0.567665 O\n0.715957 0.633967 0.107003 O\n0.284043 0.133967 0.392997 O\n0.284043 0.366033 0.892997 O\n0.715957 0.866033 0.607003 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9491418074752749,
"density_atomic": 0.08720053400360872,
"volume": 1834.8511488860668,
"volume_molar": 6.906082432649757,
"formula_full": "Zn12 H56 C40 O52",
"formula_reduced": "Zn3H14C10O13",
"formula_anonymous": "A3B10C13D14",
"energy": -989.2789922400002,
"energy_per_atom": -6.182993701500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.55499224,
"band_gap": 3.8669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0965513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.908000Z",
"spacegroup": 14
},
{
"id": "mp-1203987",
"created_at": "2022-09-04T14:48:11.230615Z",
"structure_string": "Co4 P12 H132 C44 I4\n1.0\n-9.421626 0.000000 -0.062228\n-0.095809 0.000000 -14.555415\n0.000000 -16.830831 0.000000\nCo P H C I\n4 12 132 44 4\ndirect\n0.735513 0.794061 0.550883 Co\n0.264487 0.705939 0.050883 Co\n0.264487 0.205939 0.449117 Co\n0.735513 0.294061 0.949117 Co\n0.706393 0.903767 0.647991 P\n0.293607 0.596233 0.147991 P\n0.293607 0.096233 0.352009 P\n0.706393 0.403767 0.852009 P\n0.968875 0.753631 0.586359 P\n0.031125 0.746369 0.086359 P\n0.031125 0.246369 0.413641 P\n0.968875 0.253631 0.913641 P\n0.702908 0.680325 0.460428 P\n0.297092 0.819675 0.960428 P\n0.297092 0.319675 0.539572 P\n0.702908 0.180325 0.039572 P\n0.858989 0.942374 0.501875 H\n0.141011 0.557626 0.001875 H\n0.141011 0.057626 0.498125 H\n0.858989 0.442374 0.998125 H\n0.907629 0.848849 0.438677 H\n0.092371 0.651151 0.938677 H\n0.092371 0.151151 0.561323 H\n0.907629 0.348849 0.061323 H\n0.739453 0.903489 0.428261 H\n0.260547 0.596511 0.928261 H\n0.260547 0.096511 0.571739 H\n0.739453 0.403489 0.071739 H\n0.546692 0.838046 0.441162 H\n0.453308 0.661954 0.941162 H\n0.453308 0.161954 0.558838 H\n0.546692 0.338046 0.058838 H\n0.459136 0.808976 0.531967 H\n0.540864 0.691024 0.031967 H\n0.540864 0.191024 0.468033 H\n0.459136 0.308976 0.968033 H\n0.539858 0.918501 0.518317 H\n0.460142 0.581499 0.018317 H\n0.460142 0.081499 0.481683 H\n0.539858 0.418501 0.981683 H\n0.742207 0.065350 0.679564 H\n0.257793 0.434650 0.179564 H\n0.257793 0.934650 0.320436 H\n0.742207 0.565350 0.820436 H\n0.888027 0.020670 0.623039 H\n0.111973 0.479330 0.123039 H\n0.111973 0.979330 0.376961 H\n0.888027 0.520670 0.876961 H\n0.724297 0.048918 0.575037 H\n0.275703 0.451082 0.075037 H\n0.275703 0.951082 0.424963 H\n0.724297 0.548918 0.924963 H\n0.712768 0.835175 0.779832 H\n0.287232 0.664825 0.279832 H\n0.287232 0.164825 0.220168 H\n0.712768 0.335175 0.720168 H\n0.887966 0.859618 0.747632 H\n0.112034 0.640382 0.247632 H\n0.112034 0.140382 0.252368 H\n0.887966 0.359618 0.752368 H\n0.774593 0.950882 0.781406 H\n0.225407 0.549118 0.281406 H\n0.225407 0.049118 0.218594 H\n0.774593 0.450882 0.718594 H\n0.466794 0.970308 0.630808 H\n0.533206 0.529692 0.130808 H\n0.533206 0.029692 0.369192 H\n0.466794 0.470308 0.869192 H\n0.466723 0.871434 0.693905 H\n0.533277 0.628566 0.193905 H\n0.533277 0.128566 0.306095 H\n0.466723 0.371434 0.806095 H\n0.529071 0.979649 0.730326 H\n0.470929 0.520351 0.230326 H\n0.470929 0.020351 0.269674 H\n0.529071 0.479649 0.769674 H\n0.940572 0.678556 0.715372 H\n0.059428 0.821444 0.215371 H\n0.059428 0.321444 0.284629 H\n0.940572 0.178556 0.784628 H\n0.976934 0.596979 0.639991 H\n0.023066 0.903021 0.139991 H\n0.023066 0.403021 0.360009 H\n0.976934 0.096979 0.860009 H\n0.118484 0.664294 0.678813 H\n0.881516 0.835706 0.178813 H\n0.881516 0.335706 0.321187 H\n0.118484 0.164294 0.821187 H\n0.199542 0.816288 0.625074 H\n0.800458 0.683712 0.125074 H\n0.800458 0.183712 0.374926 H\n0.199542 0.316288 0.874926 H\n0.087275 0.903602 0.584237 H\n0.912725 0.596398 0.084237 H\n0.912725 0.096398 0.415763 H\n0.087275 0.403602 0.915763 H\n0.061790 0.865307 0.683657 H\n0.938210 0.634693 0.183657 H\n0.938210 0.134693 0.316343 H\n0.061790 0.365307 0.816343 H\n0.049236 0.652315 0.475975 H\n0.950764 0.847685 0.975975 H\n0.950764 0.347685 0.524025 H\n0.049236 0.152315 0.024025 H\n0.106335 0.767397 0.463582 H\n0.893665 0.732603 0.963582 H\n0.893665 0.232603 0.536418 H\n0.106335 0.267397 0.036418 H\n0.194195 0.694057 0.532723 H\n0.805805 0.805943 0.032723 H\n0.805805 0.305943 0.467277 H\n0.194195 0.194057 0.967277 H\n0.524258 0.588695 0.392815 H\n0.475742 0.911305 0.892815 H\n0.475742 0.411305 0.607185 H\n0.524258 0.088695 0.107185 H\n0.467873 0.620489 0.490483 H\n0.532127 0.879511 0.990483 H\n0.532127 0.379511 0.509517 H\n0.467873 0.120489 0.009517 H\n0.459008 0.702189 0.411381 H\n0.540992 0.797811 0.911381 H\n0.540992 0.297811 0.588619 H\n0.459008 0.202189 0.088619 H\n0.710635 0.755459 0.330048 H\n0.289365 0.744541 0.830048 H\n0.289365 0.244541 0.669952 H\n0.710635 0.255459 0.169952 H\n0.881303 0.711862 0.357555 H\n0.118697 0.788138 0.857555 H\n0.118697 0.288138 0.642445 H\n0.881303 0.211862 0.142445 H\n0.747845 0.635569 0.322732 H\n0.252155 0.864431 0.822732 H\n0.252155 0.364431 0.677268 H\n0.747845 0.135569 0.177268 H\n0.892037 0.567978 0.490851 H\n0.107963 0.932022 0.990851 H\n0.107963 0.432022 0.509149 H\n0.892037 0.067978 0.009149 H\n0.725718 0.535735 0.531868 H\n0.274282 0.964265 0.031868 H\n0.274282 0.464265 0.468132 H\n0.725718 0.035735 0.968132 H\n0.759309 0.520563 0.427871 H\n0.240691 0.979437 0.927871 H\n0.240691 0.479437 0.572129 H\n0.759309 0.020563 0.072129 H\n0.819863 0.880759 0.471836 C\n0.180137 0.619241 0.971836 C\n0.180137 0.119241 0.528164 C\n0.819863 0.380759 0.028164 C\n0.550305 0.844607 0.506272 C\n0.449695 0.655393 0.006272 C\n0.449695 0.155393 0.493728 C\n0.550305 0.344607 0.993728 C\n0.772015 0.020710 0.629319 C\n0.227985 0.479290 0.129319 C\n0.227985 0.979290 0.370681 C\n0.772015 0.520710 0.870681 C\n0.778310 0.885326 0.748866 C\n0.221690 0.614674 0.248866 C\n0.221690 0.114674 0.251134 C\n0.778310 0.385326 0.751134 C\n0.523721 0.934098 0.678302 C\n0.476279 0.565902 0.178302 C\n0.476279 0.065902 0.321698 C\n0.523721 0.434098 0.821698 C\n0.005420 0.664953 0.662413 C\n0.994580 0.835047 0.162413 C\n0.994580 0.335047 0.337587 C\n0.005420 0.164953 0.837587 C\n0.089884 0.843528 0.623370 C\n0.910116 0.656472 0.123370 C\n0.910116 0.156472 0.376630 C\n0.089884 0.343528 0.876630 C\n0.090237 0.712405 0.507020 C\n0.909763 0.787595 0.007020 C\n0.909763 0.287595 0.492980 C\n0.090237 0.212405 0.992980 C\n0.520493 0.644832 0.436470 C\n0.479507 0.855168 0.936470 C\n0.479507 0.355168 0.563530 C\n0.520493 0.144832 0.063530 C\n0.767169 0.697620 0.358026 C\n0.232831 0.802380 0.858026 C\n0.232831 0.302380 0.641974 C\n0.767169 0.197620 0.141974 C\n0.777700 0.564893 0.479614 C\n0.222300 0.935107 0.979614 C\n0.222300 0.435107 0.520386 C\n0.777700 0.064893 0.020386 C\n0.600916 0.679361 0.654895 I\n0.399084 0.820639 0.154895 I\n0.399084 0.320639 0.345105 I\n0.600916 0.179361 0.845105 I\n",
"nsites": 196,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"C",
"I"
],
"chemical_system": "C-Co-H-I-P",
"density": 1.2781756706741272,
"density_atomic": 0.0849217510640691,
"volume": 2308.0070481840166,
"volume_molar": 7.091399652671557,
"formula_full": "Co4 P12 H132 C44 I4",
"formula_reduced": "CoP3H33C11I",
"formula_anonymous": "ABC3D11E33",
"energy": -989.2334835299998,
"energy_per_atom": -5.047109609846938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.71748353,
"band_gap": 1.828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.083000Z",
"spacegroup": 14
},
{
"id": "mp-705070",
"created_at": "2022-09-04T14:45:13.713406Z",
"structure_string": "K32 Mo8 C40 N48 O8\n1.0\n8.601173 0.000000 0.000000\n0.000000 14.407923 0.000000\n0.000000 0.000000 21.429393\nK Mo C N O\n32 8 40 48 8\ndirect\n0.875008 0.886939 0.048166 K\n0.874484 0.150916 0.359961 K\n0.124992 0.386939 0.451834 K\n0.625072 0.902435 0.250347 K\n0.374631 0.884014 0.045818 K\n0.374928 0.402435 0.249653 K\n0.124992 0.113061 0.951834 K\n0.874631 0.884014 0.454182 K\n0.125369 0.384014 0.045818 K\n0.874928 0.097565 0.750347 K\n0.125072 0.597565 0.749653 K\n0.125516 0.650916 0.140039 K\n0.624992 0.113061 0.548166 K\n0.625516 0.650916 0.359961 K\n0.624992 0.386939 0.048166 K\n0.375008 0.886939 0.451834 K\n0.625072 0.597565 0.750347 K\n0.375008 0.613061 0.951834 K\n0.874484 0.349084 0.859961 K\n0.125072 0.902435 0.249653 K\n0.874631 0.615986 0.954182 K\n0.625369 0.115986 0.954182 K\n0.874928 0.402435 0.250347 K\n0.625516 0.849084 0.859961 K\n0.625369 0.384014 0.454182 K\n0.374484 0.150916 0.140039 K\n0.125369 0.115986 0.545818 K\n0.374631 0.615986 0.545818 K\n0.125516 0.849084 0.640039 K\n0.374484 0.349084 0.640039 K\n0.875008 0.613061 0.548166 K\n0.374928 0.097565 0.749653 K\n0.125351 0.665323 0.381118 Mo\n0.374649 0.334677 0.881118 Mo\n0.374649 0.165323 0.381118 Mo\n0.125351 0.834677 0.881118 Mo\n0.874649 0.334677 0.618882 Mo\n0.874649 0.165323 0.118882 Mo\n0.625351 0.834677 0.618882 Mo\n0.625351 0.665323 0.118882 Mo\n0.447720 0.744273 0.657686 C\n0.449555 0.565427 0.093574 C\n0.874864 0.414482 0.710289 C\n0.449555 0.934573 0.593574 C\n0.052280 0.244273 0.657686 C\n0.050445 0.434573 0.593574 C\n0.550445 0.434573 0.906426 C\n0.197224 0.244208 0.842499 C\n0.802776 0.755792 0.157501 C\n0.802776 0.744208 0.657501 C\n0.625136 0.914482 0.710289 C\n0.697224 0.244208 0.657501 C\n0.125136 0.914482 0.789711 C\n0.947720 0.755727 0.342314 C\n0.874864 0.085518 0.210289 C\n0.697224 0.255792 0.157501 C\n0.052280 0.255727 0.157686 C\n0.374864 0.414482 0.789711 C\n0.302776 0.744208 0.842499 C\n0.125136 0.585518 0.289711 C\n0.802493 0.933697 0.593827 C\n0.197507 0.066303 0.406173 C\n0.302493 0.566303 0.406173 C\n0.374864 0.085518 0.289711 C\n0.947720 0.744273 0.842314 C\n0.197507 0.433697 0.906173 C\n0.949555 0.565427 0.406426 C\n0.552280 0.244273 0.842314 C\n0.802493 0.566303 0.093827 C\n0.949555 0.934573 0.906426 C\n0.697507 0.433697 0.593827 C\n0.197224 0.255792 0.342499 C\n0.552280 0.255727 0.342314 C\n0.050445 0.065427 0.093574 C\n0.302493 0.933697 0.906173 C\n0.550445 0.065427 0.406426 C\n0.302776 0.755792 0.342499 C\n0.625136 0.585518 0.210289 C\n0.697507 0.066303 0.093827 C\n0.447720 0.755727 0.157686 C\n0.625116 0.721314 0.042232 N\n0.398601 0.986771 0.923262 N\n0.598823 0.308800 0.171988 N\n0.624854 0.539628 0.255866 N\n0.651129 0.308470 0.327780 N\n0.125116 0.778686 0.957768 N\n0.124854 0.960372 0.744134 N\n0.101399 0.013229 0.423262 N\n0.624854 0.960372 0.755866 N\n0.401177 0.808800 0.328012 N\n0.601399 0.486771 0.576738 N\n0.644278 0.488668 0.923959 N\n0.151129 0.308470 0.172220 N\n0.625116 0.778686 0.542232 N\n0.874884 0.221314 0.042232 N\n0.348871 0.691530 0.672220 N\n0.355722 0.988668 0.576041 N\n0.855722 0.988668 0.923959 N\n0.098823 0.191200 0.828012 N\n0.598823 0.191200 0.671988 N\n0.875146 0.460372 0.755866 N\n0.125116 0.721314 0.457768 N\n0.374884 0.278686 0.957768 N\n0.101399 0.486771 0.923262 N\n0.375146 0.039628 0.244134 N\n0.144278 0.011332 0.076041 N\n0.898601 0.513229 0.076738 N\n0.144278 0.488668 0.576041 N\n0.151129 0.191530 0.672220 N\n0.901177 0.808800 0.171988 N\n0.855722 0.511332 0.423959 N\n0.848871 0.808470 0.327780 N\n0.848871 0.691530 0.827780 N\n0.098823 0.308800 0.328012 N\n0.601399 0.013229 0.076738 N\n0.875146 0.039628 0.255866 N\n0.401177 0.691200 0.828012 N\n0.651129 0.191530 0.827780 N\n0.374884 0.221314 0.457768 N\n0.348871 0.808470 0.172220 N\n0.124854 0.539628 0.244134 N\n0.898601 0.986771 0.576738 N\n0.644278 0.011332 0.423959 N\n0.398601 0.513229 0.423262 N\n0.874884 0.278686 0.542232 N\n0.355722 0.511332 0.076041 N\n0.901177 0.691200 0.671988 N\n0.375146 0.460372 0.744134 N\n0.875177 0.257429 0.988519 O\n0.124823 0.757429 0.511481 O\n0.875177 0.242571 0.488519 O\n0.124823 0.742571 0.011481 O\n0.624823 0.757429 0.988519 O\n0.624823 0.742571 0.488519 O\n0.375177 0.242571 0.011481 O\n0.375177 0.257429 0.511481 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"K",
"Mo",
"C",
"N",
"O"
],
"chemical_system": "C-K-Mo-N-O",
"density": 2.0630820720725653,
"density_atomic": 0.051211792485032756,
"volume": 2655.638348135297,
"volume_molar": 11.759285250091649,
"formula_full": "K32 Mo8 C40 N48 O8",
"formula_reduced": "K4MoC5N6O",
"formula_anonymous": "ABC4D5E6",
"energy": -988.92896222,
"energy_per_atom": -7.2715364869117645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.48896222,
"band_gap": 2.4381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0154569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.580000Z",
"spacegroup": 61
},
{
"id": "mp-1198906",
"created_at": "2022-09-04T14:44:50.508498Z",
"structure_string": "V12 Co18 Te6 Pb18 O84\n1.0\n26.232184 0.000000 0.000000\n0.000000 5.281485 0.000000\n0.000000 0.004719 15.191930\nV Co Te Pb O\n12 18 6 18 84\ndirect\n0.836309 0.544041 0.167324 V\n0.836309 0.455959 0.832676 V\n0.333931 0.453022 0.335763 V\n0.333931 0.546978 0.664237 V\n0.172981 0.553240 0.162576 V\n0.172981 0.446760 0.837424 V\n0.673441 0.461102 0.332772 V\n0.673441 0.538898 0.667228 V\n0.502172 0.508375 0.173092 V\n0.502172 0.491625 0.826908 V\n0.004891 0.451690 0.327341 V\n0.004891 0.548310 0.672659 V\n0.424780 0.500000 0.000000 Co\n0.921505 0.500000 0.500000 Co\n0.084027 0.500000 0.000000 Co\n0.582412 0.500000 0.500000 Co\n0.747015 0.500000 0.000000 Co\n0.245828 0.500000 0.500000 Co\n0.962219 0.499194 0.118740 Co\n0.962219 0.500806 0.881260 Co\n0.459284 0.515344 0.617797 Co\n0.459284 0.484656 0.382203 Co\n0.301727 0.506545 0.119214 Co\n0.301727 0.493455 0.880786 Co\n0.800587 0.504296 0.618670 Co\n0.800587 0.495704 0.381330 Co\n0.627039 0.490010 0.126242 Co\n0.627039 0.509990 0.873758 Co\n0.130005 0.488366 0.624921 Co\n0.130005 0.511634 0.375079 Co\n0.345515 0.000000 0.000000 Te\n0.843404 0.000000 0.500000 Te\n0.001991 0.000000 0.000000 Te\n0.506790 0.000000 0.500000 Te\n0.662389 0.000000 0.000000 Te\n0.166373 0.000000 0.500000 Te\n0.526426 0.000000 0.000000 Pb\n0.037030 0.000000 0.500000 Pb\n0.213635 0.000000 0.000000 Pb\n0.713449 0.000000 0.500000 Pb\n0.871341 0.000000 0.000000 Pb\n0.374733 0.000000 0.500000 Pb\n0.903269 0.994929 0.297614 Pb\n0.903269 0.005071 0.702386 Pb\n0.402948 0.987732 0.793792 Pb\n0.402948 0.012268 0.206208 Pb\n0.232933 0.004763 0.304723 Pb\n0.232933 0.995237 0.695277 Pb\n0.732273 0.001975 0.808951 Pb\n0.732273 0.998025 0.191049 Pb\n0.578754 0.018094 0.305243 Pb\n0.578754 0.981906 0.694757 Pb\n0.067997 0.000918 0.805103 Pb\n0.067997 0.999082 0.194897 Pb\n0.289386 0.215987 0.041369 O\n0.289386 0.784013 0.958631 O\n0.352005 0.219905 0.895826 O\n0.352005 0.780095 0.104174 O\n0.394165 0.213552 0.062666 O\n0.394165 0.786448 0.937334 O\n0.787224 0.216725 0.540730 O\n0.787224 0.783275 0.459270 O\n0.848141 0.214147 0.395127 O\n0.848141 0.785853 0.604873 O\n0.891859 0.212957 0.562637 O\n0.891859 0.787043 0.437363 O\n0.945939 0.215602 0.041104 O\n0.945939 0.784398 0.958896 O\n0.050351 0.219064 0.061489 O\n0.050351 0.780936 0.938511 O\n0.008694 0.213895 0.895468 O\n0.008694 0.786105 0.104532 O\n0.451071 0.210681 0.545335 O\n0.451071 0.789319 0.454665 O\n0.512326 0.226089 0.398404 O\n0.512326 0.773911 0.601596 O\n0.557403 0.203832 0.564740 O\n0.557403 0.796168 0.435260 O\n0.608286 0.223744 0.041451 O\n0.608286 0.776256 0.958549 O\n0.668852 0.205648 0.892688 O\n0.668852 0.794352 0.107312 O\n0.713571 0.215012 0.058448 O\n0.713571 0.784988 0.941552 O\n0.110850 0.210844 0.545570 O\n0.110850 0.789156 0.454430 O\n0.173787 0.218325 0.396756 O\n0.173787 0.781675 0.603244 O\n0.214772 0.215683 0.562711 O\n0.214772 0.784317 0.437289 O\n0.839052 0.220648 0.168967 O\n0.839052 0.779352 0.831033 O\n0.894791 0.671811 0.132011 O\n0.894791 0.328189 0.867989 O\n0.787980 0.653660 0.096588 O\n0.787980 0.346340 0.903412 O\n0.825459 0.666856 0.273170 O\n0.825459 0.333144 0.726830 O\n0.335075 0.776216 0.334982 O\n0.335075 0.223784 0.665018 O\n0.284290 0.338098 0.401805 O\n0.284290 0.661902 0.598195 O\n0.325479 0.331549 0.228903 O\n0.325479 0.668451 0.771097 O\n0.390785 0.324651 0.379400 O\n0.390785 0.675349 0.620600 O\n0.173105 0.230494 0.163285 O\n0.173105 0.769506 0.836715 O\n0.126419 0.671712 0.090440 O\n0.126419 0.328288 0.909560 O\n0.159156 0.674332 0.268183 O\n0.159156 0.325668 0.731817 O\n0.233080 0.670888 0.130003 O\n0.233080 0.329112 0.869997 O\n0.672743 0.786156 0.327737 O\n0.672743 0.213844 0.672263 O\n0.625008 0.346807 0.401526 O\n0.625008 0.653193 0.598474 O\n0.663521 0.324738 0.228407 O\n0.663521 0.675262 0.771593 O\n0.731449 0.342378 0.372637 O\n0.731449 0.657622 0.627363 O\n0.500822 0.183748 0.162026 O\n0.500822 0.816252 0.837974 O\n0.477485 0.653557 0.077982 O\n0.477485 0.346443 0.922018 O\n0.462067 0.600862 0.259177 O\n0.462067 0.399138 0.740823 O\n0.565039 0.609397 0.191075 O\n0.565039 0.390603 0.808925 O\n0.005614 0.776222 0.322166 O\n0.005614 0.223778 0.677834 O\n0.960546 0.338511 0.403767 O\n0.960546 0.661489 0.596233 O\n0.989360 0.319445 0.224396 O\n0.989360 0.680555 0.775604 O\n0.064400 0.330751 0.358554 O\n0.064400 0.669249 0.641446 O\n",
"nsites": 138,
"nelements": 5,
"elements": [
"V",
"Co",
"Te",
"Pb",
"O"
],
"chemical_system": "Co-O-Pb-Te-V",
"density": 5.925944510402521,
"density_atomic": 0.06556553890184223,
"volume": 2104.7642147287,
"volume_molar": 9.184917657758767,
"formula_full": "V12 Co18 Te6 Pb18 O84",
"formula_reduced": "V2Co3TePb3O14",
"formula_anonymous": "AB2C3D3E14",
"energy": -988.76747319,
"energy_per_atom": -7.164981689782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -881.17547319,
"band_gap": 2.2327000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.1749942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.121000Z",
"spacegroup": 3
},
{
"id": "mp-554090",
"created_at": "2022-09-04T14:48:11.151664Z",
"structure_string": "Bi28 Mo8 As12 O96\n1.0\n5.410238 0.000000 0.000000\n0.000000 16.347193 0.000000\n0.000000 0.000000 24.078510\nBi Mo As O\n28 8 12 96\ndirect\n0.197537 0.324534 0.811269 Bi\n0.695519 0.661354 0.940436 Bi\n0.760705 0.176979 0.055981 Bi\n0.739295 0.676979 0.555981 Bi\n0.697537 0.324534 0.188731 Bi\n0.304481 0.338646 0.059564 Bi\n0.250000 0.500000 0.318707 Bi\n0.750000 0.000000 0.181293 Bi\n0.195520 0.838646 0.559564 Bi\n0.239295 0.823021 0.944019 Bi\n0.239295 0.676979 0.444019 Bi\n0.195520 0.661354 0.059564 Bi\n0.739295 0.823021 0.055981 Bi\n0.260705 0.176979 0.944019 Bi\n0.304481 0.161354 0.559564 Bi\n0.802463 0.824534 0.688731 Bi\n0.250000 0.000000 0.818707 Bi\n0.302463 0.675466 0.811269 Bi\n0.695519 0.838646 0.440436 Bi\n0.260705 0.323021 0.444019 Bi\n0.302463 0.824534 0.311269 Bi\n0.760705 0.323021 0.555981 Bi\n0.197537 0.175466 0.311269 Bi\n0.802463 0.675466 0.188731 Bi\n0.750000 0.500000 0.681293 Bi\n0.697537 0.175466 0.688731 Bi\n0.804481 0.338646 0.940436 Bi\n0.804481 0.161354 0.440436 Bi\n0.750000 0.500000 0.424192 Mo\n0.250000 0.500000 0.177635 Mo\n0.250000 0.000000 0.677635 Mo\n0.750000 0.500000 0.822365 Mo\n0.750000 0.000000 0.924192 Mo\n0.750000 0.000000 0.322365 Mo\n0.250000 0.500000 0.575808 Mo\n0.250000 0.000000 0.075808 Mo\n0.750000 0.000000 0.571107 As\n0.250000 0.000000 0.428893 As\n0.250000 0.500000 0.928893 As\n0.251336 0.668531 0.672334 As\n0.248664 0.331469 0.672334 As\n0.751336 0.831469 0.827666 As\n0.248664 0.168531 0.172334 As\n0.751336 0.668531 0.327666 As\n0.750000 0.500000 0.071107 As\n0.251336 0.831469 0.172334 As\n0.748664 0.168531 0.827666 As\n0.748664 0.331469 0.327666 As\n0.090453 0.226615 0.123868 O\n0.537965 0.459155 0.772974 O\n0.474080 0.449939 0.392234 O\n0.403469 0.098807 0.653891 O\n0.618987 0.074978 0.529544 O\n0.450877 0.401721 0.643128 O\n0.393288 0.725084 0.894320 O\n0.909547 0.773385 0.876132 O\n0.360328 0.077489 0.030015 O\n0.455945 0.622949 0.717865 O\n0.393288 0.774916 0.394320 O\n0.403469 0.401193 0.153891 O\n0.893288 0.774916 0.605680 O\n0.582407 0.767311 0.783547 O\n0.993055 0.752193 0.497162 O\n0.950877 0.401721 0.356872 O\n0.096531 0.901193 0.653891 O\n0.955945 0.622949 0.282135 O\n0.973967 0.450049 0.110394 O\n0.450877 0.098279 0.143128 O\n0.525920 0.949939 0.107766 O\n0.881013 0.925022 0.529544 O\n0.582407 0.732689 0.283547 O\n0.473967 0.049951 0.389606 O\n0.474080 0.050061 0.892234 O\n0.950877 0.098279 0.856872 O\n0.993055 0.747807 0.997162 O\n0.006945 0.252193 0.002838 O\n0.639672 0.577489 0.469985 O\n0.590453 0.226615 0.876132 O\n0.139672 0.577489 0.530015 O\n0.381013 0.925022 0.470456 O\n0.006945 0.247807 0.502838 O\n0.974080 0.449939 0.607766 O\n0.417593 0.232689 0.216453 O\n0.537965 0.040845 0.272974 O\n0.506945 0.252193 0.997162 O\n0.525920 0.550061 0.607766 O\n0.974080 0.050061 0.107766 O\n0.549123 0.598279 0.356872 O\n0.549123 0.901721 0.856872 O\n0.909547 0.726615 0.376132 O\n0.106712 0.225084 0.394320 O\n0.973967 0.049951 0.610394 O\n0.544055 0.122949 0.782135 O\n0.118987 0.074978 0.470456 O\n0.044055 0.122949 0.217865 O\n0.955945 0.877051 0.782135 O\n0.096531 0.598807 0.153891 O\n0.049123 0.598279 0.643128 O\n0.026033 0.950049 0.389606 O\n0.044055 0.377051 0.717865 O\n0.526033 0.549951 0.110394 O\n0.139672 0.922511 0.030015 O\n0.962035 0.540845 0.772974 O\n0.409547 0.726615 0.623868 O\n0.596531 0.598807 0.846109 O\n0.473967 0.450049 0.889606 O\n0.903469 0.098807 0.346109 O\n0.082407 0.767311 0.216453 O\n0.606712 0.225084 0.605680 O\n0.903469 0.401193 0.846109 O\n0.090453 0.273385 0.623868 O\n0.590453 0.273385 0.376132 O\n0.639672 0.922511 0.969985 O\n0.526033 0.950049 0.610394 O\n0.917593 0.232689 0.783547 O\n0.409547 0.773385 0.123868 O\n0.881013 0.574978 0.029544 O\n0.106712 0.274916 0.894320 O\n0.618987 0.425022 0.029544 O\n0.417593 0.267311 0.716453 O\n0.025920 0.949939 0.892234 O\n0.893288 0.725084 0.105680 O\n0.462035 0.959155 0.727026 O\n0.360328 0.422511 0.530015 O\n0.082407 0.732689 0.716453 O\n0.606712 0.274916 0.105680 O\n0.462035 0.540845 0.227026 O\n0.506945 0.247807 0.497162 O\n0.860328 0.077489 0.969985 O\n0.037965 0.040845 0.727026 O\n0.962035 0.959155 0.272974 O\n0.917593 0.267311 0.283547 O\n0.493055 0.752193 0.502838 O\n0.493055 0.747807 0.002838 O\n0.381013 0.574978 0.970456 O\n0.025920 0.550061 0.392234 O\n0.037965 0.459155 0.227026 O\n0.860328 0.422511 0.469985 O\n0.544055 0.377051 0.282135 O\n0.049123 0.901721 0.143128 O\n0.026033 0.549951 0.889606 O\n0.118987 0.425022 0.970456 O\n0.596531 0.901193 0.346109 O\n0.455945 0.877051 0.217865 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Bi",
"Mo",
"As",
"O"
],
"chemical_system": "As-Bi-Mo-O",
"density": 7.05990916848273,
"density_atomic": 0.06761971293238096,
"volume": 2129.5565117822753,
"volume_molar": 8.905895187727404,
"formula_full": "Bi28 Mo8 As12 O96",
"formula_reduced": "Bi7Mo2(AsO8)3",
"formula_anonymous": "A2B3C7D24",
"energy": -987.74219029,
"energy_per_atom": -6.859320765902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -896.17419029,
"band_gap": 2.4014,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.613000Z",
"spacegroup": 60
},
{
"id": "mp-556871",
"created_at": "2022-09-04T14:41:26.117932Z",
"structure_string": "Na24 Fe16 P16 O64 F24\n1.0\n10.799221 0.000000 0.000000\n0.000000 12.951907 0.000000\n0.000000 0.000000 12.955892\nNa Fe P O F\n24 16 16 64 24\ndirect\n0.500000 0.125091 0.132485 Na\n0.000000 0.130431 0.878388 Na\n0.500000 0.907895 0.624654 Na\n0.500000 0.407895 0.875346 Na\n0.000000 0.340720 0.623823 Na\n0.000000 0.876921 0.590528 Na\n0.000000 0.123079 0.409472 Na\n0.000000 0.623079 0.090528 Na\n0.500000 0.092105 0.375346 Na\n0.000000 0.630431 0.621612 Na\n0.500000 0.879275 0.155742 Na\n0.000000 0.376921 0.909472 Na\n0.500000 0.592105 0.124654 Na\n0.500000 0.874909 0.867515 Na\n0.000000 0.659280 0.376177 Na\n0.500000 0.120725 0.844258 Na\n0.000000 0.159280 0.123823 Na\n0.000000 0.840720 0.876177 Na\n0.500000 0.374909 0.632485 Na\n0.500000 0.625091 0.367515 Na\n0.000000 0.369569 0.378388 Na\n0.000000 0.869569 0.121612 Na\n0.500000 0.620725 0.655742 Na\n0.500000 0.379275 0.344258 Na\n0.689268 0.248470 0.497231 Fe\n0.689268 0.748470 0.002769 Fe\n0.189083 0.002211 0.251474 Fe\n0.810917 0.002211 0.251474 Fe\n0.689268 0.251530 0.997231 Fe\n0.310732 0.251530 0.997231 Fe\n0.189083 0.502211 0.248526 Fe\n0.810917 0.497789 0.751474 Fe\n0.189083 0.497789 0.751474 Fe\n0.310732 0.748470 0.002769 Fe\n0.310732 0.248470 0.497231 Fe\n0.189083 0.997789 0.748526 Fe\n0.689268 0.751530 0.502769 Fe\n0.810917 0.502211 0.248526 Fe\n0.310732 0.751530 0.502769 Fe\n0.810917 0.997789 0.748526 Fe\n0.749968 0.750800 0.748667 P\n0.250032 0.249200 0.251333 P\n0.249990 0.000000 0.000000 P\n0.249761 0.500000 0.000000 P\n0.750010 0.500000 0.500000 P\n0.250032 0.250800 0.751333 P\n0.750239 0.000000 0.500000 P\n0.749968 0.749200 0.248667 P\n0.249761 0.000000 0.500000 P\n0.749968 0.249200 0.251333 P\n0.249990 0.500000 0.500000 P\n0.750010 0.000000 0.000000 P\n0.250032 0.750800 0.748667 P\n0.750239 0.500000 0.000000 P\n0.250032 0.749200 0.248667 P\n0.749968 0.250800 0.751333 P\n0.674628 0.256992 0.650144 O\n0.674628 0.743008 0.349856 O\n0.156534 0.658079 0.241919 O\n0.836988 0.010847 0.095043 O\n0.664908 0.095879 0.497700 O\n0.843466 0.158079 0.258081 O\n0.164289 0.001405 0.595848 O\n0.163012 0.010847 0.095043 O\n0.843466 0.341921 0.758081 O\n0.336924 0.404901 0.489407 O\n0.664908 0.404121 0.997700 O\n0.836988 0.510847 0.404957 O\n0.827081 0.150568 0.758669 O\n0.336924 0.595099 0.510593 O\n0.325372 0.743008 0.349856 O\n0.156534 0.341921 0.758081 O\n0.172919 0.150568 0.758669 O\n0.654863 0.756389 0.658675 O\n0.163012 0.510847 0.404957 O\n0.654863 0.743611 0.158675 O\n0.156534 0.841921 0.741919 O\n0.172919 0.650568 0.741331 O\n0.827081 0.849432 0.241331 O\n0.156534 0.158079 0.258081 O\n0.654863 0.243611 0.341325 O\n0.336924 0.904901 0.010593 O\n0.325372 0.243008 0.150144 O\n0.827081 0.650568 0.741331 O\n0.335092 0.904121 0.502300 O\n0.336924 0.095099 0.989407 O\n0.325372 0.256992 0.650144 O\n0.835711 0.998595 0.404152 O\n0.827081 0.349432 0.258669 O\n0.835711 0.001405 0.595848 O\n0.674628 0.243008 0.150144 O\n0.164289 0.498595 0.095848 O\n0.663076 0.095099 0.989407 O\n0.835711 0.498595 0.095848 O\n0.345137 0.756389 0.658675 O\n0.843466 0.841921 0.741919 O\n0.164289 0.501405 0.904152 O\n0.163012 0.489153 0.595043 O\n0.172919 0.349432 0.258669 O\n0.674628 0.756992 0.849856 O\n0.835711 0.501405 0.904152 O\n0.325372 0.756992 0.849856 O\n0.335092 0.404121 0.997700 O\n0.345137 0.243611 0.341325 O\n0.836988 0.489153 0.595043 O\n0.335092 0.595879 0.002300 O\n0.843466 0.658079 0.241919 O\n0.654863 0.256389 0.841325 O\n0.663076 0.404901 0.489407 O\n0.836988 0.989153 0.904957 O\n0.335092 0.095879 0.497700 O\n0.664908 0.904121 0.502300 O\n0.663076 0.595099 0.510593 O\n0.664908 0.595879 0.002300 O\n0.164289 0.998595 0.404152 O\n0.163012 0.989153 0.904957 O\n0.345137 0.743611 0.158675 O\n0.172919 0.849432 0.241331 O\n0.345137 0.256389 0.841325 O\n0.663076 0.904901 0.010593 O\n0.369037 0.512219 0.257476 F\n0.869214 0.756919 0.012212 F\n0.000000 0.497818 0.746525 F\n0.369037 0.487781 0.742524 F\n0.000000 0.997818 0.753475 F\n0.130786 0.256919 0.487788 F\n0.000000 0.002182 0.246525 F\n0.000000 0.502182 0.253475 F\n0.369037 0.987781 0.757476 F\n0.630963 0.987781 0.757476 F\n0.130786 0.243081 0.987788 F\n0.500000 0.753125 0.001027 F\n0.369037 0.012219 0.242524 F\n0.500000 0.746875 0.501027 F\n0.500000 0.246875 0.998973 F\n0.630963 0.487781 0.742524 F\n0.869214 0.243081 0.987788 F\n0.130786 0.743081 0.512212 F\n0.500000 0.253125 0.498973 F\n0.869214 0.256919 0.487788 F\n0.869214 0.743081 0.512212 F\n0.630963 0.012219 0.242524 F\n0.630963 0.512219 0.257476 F\n0.130786 0.756919 0.012212 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 3.13458834124839,
"density_atomic": 0.07946374463382723,
"volume": 1812.1471705563204,
"volume_molar": 7.5784759298096445,
"formula_full": "Na24 Fe16 P16 O64 F24",
"formula_reduced": "Na3Fe2P2O8F3",
"formula_anonymous": "A2B2C3D3E8",
"energy": -987.11257341,
"energy_per_atom": -6.854948426458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -895.96057341,
"band_gap": 2.3434,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9988433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.555000Z",
"spacegroup": 135
},
{
"id": "mp-685440",
"created_at": "2022-09-04T14:41:20.595138Z",
"structure_string": "Li11 Ta37 N48\n1.0\n2.632250 -4.559192 0.000000\n2.632250 4.559192 0.000000\n0.000000 0.000000 40.352313\nLi Ta N\n11 37 48\ndirect\n0.333333 0.666667 0.001387 Li\n0.000000 0.000000 0.125717 Li\n0.000000 0.000000 0.250197 Li\n0.000000 0.000000 0.498132 Li\n0.333333 0.666667 0.374030 Li\n0.666667 0.333333 0.126470 Li\n0.000000 0.000000 0.374110 Li\n0.000000 0.000000 0.750090 Li\n0.000000 0.000000 0.875462 Li\n0.666667 0.333333 0.750130 Li\n0.000000 0.000000 0.623952 Li\n0.995176 0.669591 0.187929 Ta\n0.005663 0.674046 0.436012 Ta\n0.994452 0.668969 0.687544 Ta\n0.003315 0.670254 0.938244 Ta\n0.331417 0.005673 0.812143 Ta\n0.333333 0.666667 0.249352 Ta\n0.333333 0.666667 0.497619 Ta\n0.333333 0.666667 0.749962 Ta\n0.000000 0.000000 0.001960 Ta\n0.333333 0.666667 0.126229 Ta\n0.333333 0.666667 0.625902 Ta\n0.333333 0.666667 0.873567 Ta\n0.330409 0.325586 0.187929 Ta\n0.325954 0.331616 0.436012 Ta\n0.331031 0.325482 0.687544 Ta\n0.329746 0.333060 0.938244 Ta\n0.674414 0.004824 0.187929 Ta\n0.668384 0.994337 0.436012 Ta\n0.674518 0.005548 0.687544 Ta\n0.666940 0.996685 0.938244 Ta\n0.333513 0.003680 0.064062 Ta\n0.325758 0.994830 0.312563 Ta\n0.326645 0.000456 0.561562 Ta\n0.670166 0.666487 0.064062 Ta\n0.673812 0.673355 0.561562 Ta\n0.669072 0.674242 0.312563 Ta\n0.674256 0.668583 0.812143 Ta\n0.666667 0.333333 0.373959 Ta\n0.666667 0.333333 0.875003 Ta\n0.666667 0.333333 0.625500 Ta\n0.666667 0.333333 0.001773 Ta\n0.666667 0.333333 0.251047 Ta\n0.666667 0.333333 0.497864 Ta\n0.996320 0.329834 0.064062 Ta\n0.005170 0.330928 0.312563 Ta\n0.999544 0.326188 0.561562 Ta\n0.994327 0.325744 0.812143 Ta\n0.008113 0.666545 0.031354 N\n0.999436 0.669284 0.279784 N\n0.001104 0.665829 0.528758 N\n0.007634 0.665904 0.780363 N\n0.006405 0.341495 0.156373 N\n0.993946 0.335674 0.404459 N\n0.002712 0.329072 0.654529 N\n0.998897 0.329798 0.905305 N\n0.341727 0.006054 0.404459 N\n0.330901 0.001103 0.905305 N\n0.658433 0.991887 0.031354 N\n0.658270 0.992366 0.780363 N\n0.332287 0.339042 0.095821 N\n0.340388 0.334089 0.344092 N\n0.334869 0.335325 0.594488 N\n0.328850 0.329335 0.845047 N\n0.333455 0.341567 0.031354 N\n0.330716 0.330152 0.279784 N\n0.334171 0.335275 0.528758 N\n0.334096 0.341730 0.780363 N\n0.669411 0.669605 0.220799 N\n0.674950 0.671201 0.468769 N\n0.657888 0.665037 0.719190 N\n0.663343 0.663993 0.971003 N\n0.664326 0.658273 0.404459 N\n0.658505 0.664911 0.156373 N\n0.670928 0.673640 0.654529 N\n0.670202 0.669099 0.905305 N\n0.330395 0.999806 0.220799 N\n0.335089 0.993595 0.156373 N\n0.328799 0.003750 0.468769 N\n0.334963 0.992851 0.719190 N\n0.326360 0.997288 0.654529 N\n0.336007 0.999350 0.971003 N\n0.660958 0.993245 0.095821 N\n0.665911 0.006299 0.344092 N\n0.664675 0.999544 0.594488 N\n0.670665 0.999515 0.845047 N\n0.669848 0.000564 0.279784 N\n0.664725 0.998896 0.528758 N\n0.993701 0.659612 0.344092 N\n0.006755 0.667713 0.095821 N\n0.000456 0.665131 0.594488 N\n0.000485 0.671150 0.845047 N\n0.996250 0.325050 0.468769 N\n0.000194 0.330589 0.220799 N\n0.007149 0.342112 0.719190 N\n0.000650 0.336657 0.971003 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Ta",
"N"
],
"chemical_system": "Li-N-Ta",
"density": 12.762245364865523,
"density_atomic": 0.09911919985484838,
"volume": 968.5308208761151,
"volume_molar": 6.075655139285741,
"formula_full": "Li11 Ta37 N48",
"formula_reduced": "Li11Ta37N48",
"formula_anonymous": "A11B37C48",
"energy": -986.89026545,
"energy_per_atom": -10.280106931770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -969.56226545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0993126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.418000Z",
"spacegroup": 143
},
{
"id": "mp-1199719",
"created_at": "2022-09-04T14:42:54.129994Z",
"structure_string": "Na24 Fe16 P16 O64 F24\n1.0\n0.000000 0.000000 10.755782\n12.938186 0.000000 0.000000\n-0.000000 12.955431 0.000000\nNa Fe P O F\n24 16 16 64 24\ndirect\n0.000000 0.621647 0.088845 Na\n0.000000 0.378353 0.911155 Na\n0.000000 0.121647 0.411155 Na\n0.000000 0.878353 0.588845 Na\n0.500000 0.628084 0.366791 Na\n0.500000 0.371916 0.633209 Na\n0.500000 0.128084 0.133209 Na\n0.500000 0.871916 0.866791 Na\n0.500000 0.882732 0.151480 Na\n0.500000 0.117268 0.848520 Na\n0.500000 0.382732 0.348520 Na\n0.500000 0.617268 0.651480 Na\n0.000000 0.870611 0.118928 Na\n0.000000 0.129389 0.881072 Na\n0.000000 0.370611 0.381072 Na\n0.000000 0.629389 0.618928 Na\n0.500000 0.596035 0.127318 Na\n0.500000 0.403965 0.872682 Na\n0.500000 0.096035 0.372682 Na\n0.500000 0.903965 0.627318 Na\n0.000000 0.837212 0.875777 Na\n0.000000 0.162788 0.124223 Na\n0.000000 0.337212 0.624223 Na\n0.000000 0.662788 0.375777 Na\n0.188765 0.500717 0.248350 Fe\n0.188765 0.499283 0.751650 Fe\n0.811235 0.000717 0.251650 Fe\n0.811235 0.999283 0.748350 Fe\n0.811235 0.499283 0.751650 Fe\n0.811235 0.500717 0.248350 Fe\n0.188765 0.999283 0.748350 Fe\n0.188765 0.000717 0.251650 Fe\n0.310152 0.751692 0.503124 Fe\n0.310152 0.248308 0.496876 Fe\n0.689848 0.251692 0.996876 Fe\n0.689848 0.748308 0.003124 Fe\n0.689848 0.248308 0.496876 Fe\n0.689848 0.751692 0.503124 Fe\n0.310152 0.748308 0.003124 Fe\n0.310152 0.251692 0.996876 Fe\n0.249540 0.748849 0.248396 P\n0.249540 0.251151 0.751604 P\n0.750460 0.248849 0.251604 P\n0.750460 0.751151 0.748396 P\n0.750460 0.251151 0.751604 P\n0.750460 0.748849 0.248396 P\n0.249540 0.751151 0.748396 P\n0.249540 0.248849 0.251604 P\n0.249361 0.500000 0.500000 P\n0.750639 0.000000 0.000000 P\n0.750639 0.500000 0.500000 P\n0.249361 -0.000000 0.000000 P\n0.248982 0.500000 0.000000 P\n0.751018 0.000000 0.500000 P\n0.751018 0.500000 0.000000 P\n0.248982 0.000000 0.500000 P\n0.346423 0.744832 0.159413 O\n0.346423 0.255168 0.840587 O\n0.653577 0.244832 0.340587 O\n0.653577 0.755168 0.659413 O\n0.653577 0.255168 0.840587 O\n0.653577 0.744832 0.159413 O\n0.346423 0.755168 0.659413 O\n0.346423 0.244832 0.340587 O\n0.842478 0.656501 0.240796 O\n0.842478 0.343499 0.759204 O\n0.157522 0.156501 0.259204 O\n0.157522 0.843499 0.740796 O\n0.157522 0.343499 0.759204 O\n0.157522 0.656501 0.240796 O\n0.842478 0.843499 0.740796 O\n0.842478 0.156501 0.259204 O\n0.323626 0.756044 0.850404 O\n0.323626 0.243956 0.149596 O\n0.676374 0.256044 0.649596 O\n0.676374 0.743956 0.350404 O\n0.676374 0.243956 0.149596 O\n0.676374 0.756044 0.850404 O\n0.323626 0.743956 0.350404 O\n0.323626 0.256044 0.649596 O\n0.170363 0.847977 0.240302 O\n0.170363 0.152023 0.759698 O\n0.829637 0.347977 0.259698 O\n0.829637 0.652023 0.740302 O\n0.829637 0.152023 0.759698 O\n0.829637 0.847977 0.240302 O\n0.170363 0.652023 0.740302 O\n0.170363 0.347977 0.259698 O\n0.162357 0.510614 0.404965 O\n0.162357 0.489386 0.595035 O\n0.837643 0.010614 0.095035 O\n0.837643 0.989386 0.904965 O\n0.837643 0.489386 0.595035 O\n0.837643 0.510614 0.404965 O\n0.162357 0.989386 0.904965 O\n0.162357 0.010614 0.095035 O\n0.334416 0.904068 0.506381 O\n0.334416 0.095932 0.493619 O\n0.665584 0.404068 0.993619 O\n0.665584 0.595932 0.006381 O\n0.665584 0.095932 0.493619 O\n0.665584 0.904068 0.506381 O\n0.334416 0.595932 0.006381 O\n0.334416 0.404068 0.993619 O\n0.163222 0.494363 0.095560 O\n0.163222 0.505637 0.904440 O\n0.836778 0.994363 0.404440 O\n0.836778 0.005637 0.595560 O\n0.836778 0.505637 0.904440 O\n0.836778 0.494363 0.095560 O\n0.163222 0.005637 0.595560 O\n0.163222 0.994363 0.404440 O\n0.336868 0.595163 0.510285 O\n0.336868 0.404837 0.489715 O\n0.663132 0.095163 0.989715 O\n0.663132 0.904837 0.010285 O\n0.663132 0.404837 0.489715 O\n0.663132 0.595163 0.510285 O\n0.336868 0.904837 0.010285 O\n0.336868 0.095163 0.989715 O\n0.000000 0.501549 0.252870 F\n0.000000 0.498451 0.747130 F\n0.000000 0.001549 0.247130 F\n0.000000 0.998451 0.752870 F\n0.500000 0.747421 0.500538 F\n0.500000 0.252579 0.499462 F\n0.500000 0.247421 0.999462 F\n0.500000 0.752579 0.000538 F\n0.369176 0.511133 0.257268 F\n0.369176 0.488867 0.742732 F\n0.630824 0.011133 0.242732 F\n0.630824 0.988867 0.757268 F\n0.630824 0.488867 0.742732 F\n0.630824 0.511133 0.257268 F\n0.369176 0.988867 0.757268 F\n0.369176 0.011133 0.242732 F\n0.129687 0.743424 0.512453 F\n0.129687 0.256576 0.487547 F\n0.870313 0.243424 0.987547 F\n0.870313 0.756576 0.012453 F\n0.870313 0.256576 0.487547 F\n0.870313 0.743424 0.512453 F\n0.129687 0.756576 0.012453 F\n0.129687 0.243424 0.987547 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 3.1506976718097426,
"density_atomic": 0.07987212608318828,
"volume": 1802.8817694175484,
"volume_molar": 7.539727631298847,
"formula_full": "Na24 Fe16 P16 O64 F24",
"formula_reduced": "Na3Fe2P2O8F3",
"formula_anonymous": "A2B2C3D3E8",
"energy": -986.73001413,
"energy_per_atom": -6.852291764791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -895.5780141299999,
"band_gap": 2.2243,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.108000Z",
"spacegroup": 55
},
{
"id": "mp-1197175",
"created_at": "2022-09-04T14:41:07.063402Z",
"structure_string": "K2 Li6 Ca14 Ti4 Si24 O76\n1.0\n4.928307 8.566282 0.000000\n-4.928307 8.566282 0.000000\n0.000000 8.061714 19.522825\nK Li Ca Ti Si O\n2 6 14 4 24 76\ndirect\n0.070866 0.929134 0.250000 K\n0.929134 0.070866 0.750000 K\n0.070843 0.434859 0.249406 Li\n0.929157 0.565141 0.750594 Li\n0.565141 0.929157 0.250594 Li\n0.434859 0.070843 0.749406 Li\n0.582921 0.417079 0.250000 Li\n0.417079 0.582921 0.750000 Li\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.704538 0.852984 0.512605 Ca\n0.295462 0.147016 0.487395 Ca\n0.566824 0.288384 0.500124 Ca\n0.433176 0.711616 0.499876 Ca\n0.859913 0.432059 0.493354 Ca\n0.140087 0.567941 0.506646 Ca\n0.147016 0.295462 0.987395 Ca\n0.852984 0.704538 0.012605 Ca\n0.567941 0.140087 0.006646 Ca\n0.432059 0.859913 0.993354 Ca\n0.288384 0.566824 0.000124 Ca\n0.711616 0.433176 0.999876 Ca\n0.404708 0.264563 0.248295 Ti\n0.595292 0.735437 0.751705 Ti\n0.735437 0.595292 0.251705 Ti\n0.264563 0.404708 0.748295 Ti\n0.892158 0.245432 0.360162 Si\n0.107842 0.754568 0.639838 Si\n0.265704 0.996562 0.359525 Si\n0.734296 0.003438 0.640475 Si\n0.388368 0.629130 0.360845 Si\n0.611632 0.370870 0.639155 Si\n0.141925 0.510683 0.359229 Si\n0.858075 0.489317 0.640771 Si\n0.769888 0.753579 0.362207 Si\n0.230112 0.246421 0.637793 Si\n0.651253 0.120336 0.360626 Si\n0.348747 0.879664 0.639374 Si\n0.629130 0.388368 0.860845 Si\n0.370870 0.611632 0.139155 Si\n0.996562 0.265704 0.859525 Si\n0.003438 0.734296 0.140475 Si\n0.245432 0.892158 0.860162 Si\n0.754568 0.107842 0.139838 Si\n0.120336 0.651253 0.860626 Si\n0.879664 0.348747 0.139374 Si\n0.753579 0.769888 0.862207 Si\n0.246421 0.230112 0.137793 Si\n0.510683 0.141925 0.859229 Si\n0.489317 0.858075 0.140771 Si\n0.794472 0.175768 0.340698 O\n0.205528 0.824232 0.659302 O\n0.884984 0.407546 0.306074 O\n0.115016 0.592454 0.693926 O\n0.831109 0.264281 0.440129 O\n0.168891 0.735719 0.559871 O\n0.077537 0.101741 0.351095 O\n0.922463 0.898259 0.648905 O\n0.377747 0.074600 0.304173 O\n0.622253 0.925400 0.695827 O\n0.271357 0.972514 0.439043 O\n0.728643 0.027486 0.560957 O\n0.322116 0.824448 0.340999 O\n0.677884 0.175552 0.659001 O\n0.555380 0.548240 0.308758 O\n0.444620 0.451760 0.691242 O\n0.399152 0.558337 0.441908 O\n0.600848 0.441663 0.558092 O\n0.248199 0.607150 0.345115 O\n0.751801 0.392850 0.654885 O\n0.212245 0.399006 0.304073 O\n0.787755 0.600994 0.695927 O\n0.125756 0.416347 0.438987 O\n0.874244 0.583653 0.561013 O\n0.965022 0.650280 0.344741 O\n0.034978 0.349720 0.655259 O\n0.692131 0.737262 0.310247 O\n0.307869 0.262738 0.689753 O\n0.696424 0.701075 0.442988 O\n0.303576 0.298925 0.557012 O\n0.744450 0.939138 0.344735 O\n0.255550 0.060862 0.655265 O\n0.532015 0.241997 0.308241 O\n0.467985 0.758003 0.691759 O\n0.563800 0.117051 0.441393 O\n0.436200 0.882949 0.558607 O\n0.607150 0.248199 0.845115 O\n0.392850 0.751801 0.154885 O\n0.548240 0.555380 0.808758 O\n0.451760 0.444620 0.191242 O\n0.558337 0.399152 0.941908 O\n0.441663 0.600848 0.058092 O\n0.824448 0.322116 0.840999 O\n0.175552 0.677884 0.159001 O\n0.074600 0.377747 0.804173 O\n0.925400 0.622253 0.195827 O\n0.972514 0.271357 0.939043 O\n0.027486 0.728643 0.060957 O\n0.101741 0.077537 0.851095 O\n0.898259 0.922463 0.148905 O\n0.407546 0.884984 0.806074 O\n0.592454 0.115016 0.193926 O\n0.264281 0.831109 0.940129 O\n0.735719 0.168891 0.059871 O\n0.175768 0.794472 0.840698 O\n0.824232 0.205528 0.159302 O\n0.241997 0.532015 0.808241 O\n0.758003 0.467985 0.191759 O\n0.117051 0.563800 0.941393 O\n0.882949 0.436200 0.058607 O\n0.939138 0.744450 0.844735 O\n0.060862 0.255550 0.155265 O\n0.737262 0.692131 0.810247 O\n0.262738 0.307869 0.189753 O\n0.701075 0.696424 0.942988 O\n0.298925 0.303576 0.057012 O\n0.650280 0.965022 0.844741 O\n0.349720 0.034978 0.155259 O\n0.399006 0.212245 0.804073 O\n0.600994 0.787755 0.195927 O\n0.416347 0.125756 0.938987 O\n0.583653 0.874244 0.061013 O\n0.034373 0.172359 0.539659 O\n0.965627 0.827641 0.460341 O\n0.172359 0.034373 0.039659 O\n0.827641 0.965627 0.960341 O\n",
"nsites": 126,
"nelements": 6,
"elements": [
"K",
"Li",
"Ca",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-K-Li-O-Si-Ti",
"density": 2.7827506956306802,
"density_atomic": 0.07643772756870025,
"volume": 1648.4006525017958,
"volume_molar": 7.878492665271159,
"formula_full": "K2 Li6 Ca14 Ti4 Si24 O76",
"formula_reduced": "KLi3Ca7Ti2(Si6O19)2",
"formula_anonymous": "AB2C3D7E12F38",
"energy": -986.57903223,
"energy_per_atom": -7.829992319285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -934.36703223,
"band_gap": 0.0121,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.968000Z",
"spacegroup": 15
}
]
}