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=-nsites&page=143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=141",
"results": [
{
"id": "mp-559104",
"created_at": "2022-09-04T14:46:26.969072Z",
"structure_string": "Pr16 B40 O84\n1.0\n19.686425 0.000000 0.000000\n0.000000 7.222321 0.000000\n0.000000 6.653839 9.598291\nPr B O\n16 40 84\ndirect\n0.917173 0.469807 0.666416 Pr\n0.706558 0.925622 0.176756 Pr\n0.919351 0.995288 0.159651 Pr\n0.700156 0.465406 0.661354 Pr\n0.580649 0.995288 0.659651 Pr\n0.799844 0.465406 0.161354 Pr\n0.200156 0.534594 0.838646 Pr\n0.299844 0.534594 0.338646 Pr\n0.419351 0.004712 0.340349 Pr\n0.417173 0.530193 0.833584 Pr\n0.082827 0.530193 0.333584 Pr\n0.793442 0.925622 0.676756 Pr\n0.582827 0.469807 0.166416 Pr\n0.080649 0.004712 0.840349 Pr\n0.293442 0.074378 0.823244 Pr\n0.206558 0.074378 0.323244 Pr\n0.187321 0.000359 0.045386 B\n0.322823 0.520250 0.045243 B\n0.923118 0.936765 0.860745 B\n0.812679 0.999641 0.954614 B\n0.594903 0.531099 0.443592 B\n0.978909 0.091182 0.602354 B\n0.521091 0.091182 0.102354 B\n0.203055 0.058528 0.619833 B\n0.576882 0.936765 0.360745 B\n0.023679 0.397445 0.899581 B\n0.094903 0.468901 0.056408 B\n0.571207 0.438196 0.866127 B\n0.312679 0.000359 0.545386 B\n0.793175 0.412231 0.878625 B\n0.293175 0.587769 0.621375 B\n0.177177 0.520250 0.545243 B\n0.076882 0.063235 0.139255 B\n0.677177 0.479750 0.954757 B\n0.406051 0.959224 0.055150 B\n0.706825 0.412231 0.378625 B\n0.071207 0.561804 0.633873 B\n0.906051 0.040776 0.444850 B\n0.703055 0.941472 0.880167 B\n0.905097 0.531099 0.943592 B\n0.593949 0.040776 0.944850 B\n0.296945 0.058528 0.119833 B\n0.796945 0.941472 0.380167 B\n0.206825 0.587769 0.121375 B\n0.476321 0.397445 0.399581 B\n0.976321 0.602555 0.100419 B\n0.428793 0.561804 0.133873 B\n0.093949 0.959224 0.555150 B\n0.523679 0.602555 0.600419 B\n0.928793 0.438196 0.366127 B\n0.687321 0.999641 0.454614 B\n0.822823 0.479750 0.454757 B\n0.405097 0.468901 0.556408 B\n0.021091 0.908818 0.397646 B\n0.423118 0.063235 0.639255 B\n0.478909 0.908818 0.897646 B\n0.270245 0.451531 0.138555 O\n0.375233 0.915484 0.626107 O\n0.822453 0.847669 0.103022 O\n0.386884 0.419563 0.097750 O\n0.233581 0.810541 0.079622 O\n0.071350 0.037306 0.416106 O\n0.312194 0.937048 0.257157 O\n0.017744 0.675148 0.528788 O\n0.816092 0.547141 0.735978 O\n0.960509 0.104490 0.724537 O\n0.474361 0.161922 0.526776 O\n0.541512 0.609345 0.726345 O\n0.187806 0.937048 0.757157 O\n0.613116 0.580437 0.902250 O\n0.687806 0.062952 0.742843 O\n0.183908 0.452859 0.264022 O\n0.572157 0.463642 0.584180 O\n0.158822 0.608042 0.019056 O\n0.048254 0.996636 0.638178 O\n0.982256 0.324852 0.471212 O\n0.451746 0.996636 0.138178 O\n0.266419 0.810541 0.579622 O\n0.525639 0.838078 0.473224 O\n0.547901 0.469678 0.372896 O\n0.683908 0.547141 0.235978 O\n0.730604 0.857573 0.418187 O\n0.177547 0.152331 0.896978 O\n0.882404 0.280952 0.365278 O\n0.958488 0.609345 0.226345 O\n0.687357 0.334261 0.094330 O\n0.952099 0.469678 0.872896 O\n0.841178 0.391958 0.980944 O\n0.229755 0.451531 0.638555 O\n0.842961 0.895846 0.481038 O\n0.766419 0.189459 0.920378 O\n0.230604 0.142427 0.081813 O\n0.113116 0.419563 0.597750 O\n0.613488 0.769098 0.355642 O\n0.624767 0.084516 0.373893 O\n0.342961 0.104154 0.018962 O\n0.187357 0.665739 0.405670 O\n0.025639 0.161922 0.026776 O\n0.875233 0.084516 0.873893 O\n0.322453 0.152331 0.396978 O\n0.312643 0.665739 0.905670 O\n0.382404 0.719048 0.134722 O\n0.539491 0.104490 0.224537 O\n0.617596 0.280952 0.865278 O\n0.458488 0.390655 0.273655 O\n0.517744 0.324852 0.971212 O\n0.886512 0.769098 0.855642 O\n0.039491 0.895510 0.275463 O\n0.769396 0.857573 0.918187 O\n0.482256 0.675148 0.028788 O\n0.571350 0.962694 0.083894 O\n0.386512 0.230902 0.644358 O\n0.428650 0.037306 0.916106 O\n0.657039 0.895846 0.981038 O\n0.113488 0.230902 0.144358 O\n0.041512 0.390655 0.773655 O\n0.124767 0.915484 0.126107 O\n0.548254 0.003364 0.861822 O\n0.812643 0.334261 0.594330 O\n0.974361 0.838078 0.973224 O\n0.927843 0.463642 0.084180 O\n0.157039 0.104154 0.518962 O\n0.733581 0.189459 0.420378 O\n0.951746 0.003364 0.361822 O\n0.117596 0.719048 0.634722 O\n0.729755 0.548469 0.861445 O\n0.427843 0.536358 0.415820 O\n0.269396 0.142427 0.581813 O\n0.658822 0.391958 0.480944 O\n0.047901 0.530322 0.127104 O\n0.341178 0.608042 0.519056 O\n0.886884 0.580437 0.402250 O\n0.460509 0.895510 0.775463 O\n0.316092 0.452859 0.764022 O\n0.928650 0.962694 0.583894 O\n0.072157 0.536358 0.915820 O\n0.812194 0.062952 0.242843 O\n0.452099 0.530322 0.627104 O\n0.770245 0.548469 0.361445 O\n0.677547 0.847669 0.603022 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Pr",
"B",
"O"
],
"chemical_system": "B-O-Pr",
"density": 4.904727213636135,
"density_atomic": 0.10258656292218098,
"volume": 1364.7011461549766,
"volume_molar": 5.870301712484716,
"formula_full": "Pr16 B40 O84",
"formula_reduced": "Pr4B10O21",
"formula_anonymous": "A4B10C21",
"energy": -1205.7599699,
"energy_per_atom": -8.612571213571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.0519699,
"band_gap": 4.990399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.658000Z",
"spacegroup": 14
},
{
"id": "mp-646669",
"created_at": "2022-09-04T14:46:12.852589Z",
"structure_string": "P112 Pb20 I8\n1.0\n18.168046 0.000000 0.000000\n0.000000 9.876494 0.000000\n0.000000 2.159230 19.670611\nP Pb I\n112 20 8\ndirect\n0.899896 0.830846 0.782816 P\n0.905601 0.168748 0.765236 P\n0.900976 0.509727 0.771556 P\n0.486617 0.321578 0.328762 P\n0.867304 0.764247 0.472810 P\n0.506588 0.863968 0.596419 P\n0.891447 0.603316 0.933563 P\n0.968255 0.612293 0.351398 P\n0.150554 0.006104 0.676058 P\n0.349446 0.506104 0.176058 P\n0.508742 0.517072 0.600879 P\n0.031745 0.387707 0.648602 P\n0.475798 0.399392 0.070583 P\n0.524009 0.787403 0.857047 P\n0.023041 0.225223 0.579509 P\n0.370383 0.076054 0.010950 P\n0.351183 0.908433 0.169797 P\n0.399896 0.669154 0.717184 P\n0.468255 0.887707 0.148602 P\n0.100104 0.169154 0.217184 P\n0.519252 0.936581 0.932527 P\n0.132696 0.235753 0.527190 P\n0.515722 0.005212 0.676318 P\n0.480748 0.063419 0.067473 P\n0.991258 0.017072 0.100879 P\n0.192820 0.405718 0.567066 P\n0.108553 0.396684 0.066437 P\n0.465838 0.536739 0.152025 P\n0.629617 0.923946 0.989050 P\n0.099024 0.490273 0.228444 P\n0.307180 0.905718 0.067066 P\n0.024202 0.899392 0.570583 P\n0.148817 0.408433 0.669797 P\n0.006588 0.636032 0.903581 P\n0.993412 0.363968 0.096419 P\n0.524202 0.600608 0.929417 P\n0.400976 0.990273 0.728444 P\n0.975798 0.100608 0.429417 P\n0.842032 0.322610 0.814670 P\n0.405601 0.331252 0.734764 P\n0.844577 0.001481 0.826288 P\n0.013383 0.821578 0.828762 P\n0.476959 0.725223 0.079509 P\n0.513383 0.678422 0.671238 P\n0.981654 0.839031 0.180182 P\n0.015722 0.494788 0.823682 P\n0.135382 0.911699 0.514957 P\n0.157968 0.677390 0.185330 P\n0.975991 0.287403 0.357047 P\n0.487574 0.807579 0.396133 P\n0.106646 0.997957 0.072810 P\n0.534162 0.463261 0.847975 P\n0.635382 0.588301 0.985043 P\n0.864618 0.088301 0.485043 P\n0.657968 0.822610 0.314670 P\n0.019252 0.563419 0.567473 P\n0.600104 0.330846 0.282816 P\n0.364618 0.411699 0.014957 P\n0.523041 0.274777 0.920491 P\n0.129617 0.576054 0.510950 P\n0.695321 0.444085 0.926345 P\n0.976959 0.774777 0.420491 P\n0.018346 0.160969 0.819818 P\n0.692820 0.094282 0.932934 P\n0.391447 0.896684 0.566437 P\n0.804679 0.944085 0.426345 P\n0.965838 0.963261 0.347975 P\n0.341370 0.850228 0.666870 P\n0.305237 0.227732 0.060517 P\n0.648817 0.091567 0.830203 P\n0.807180 0.594282 0.432934 P\n0.481654 0.660969 0.319818 P\n0.344577 0.498519 0.673712 P\n0.393354 0.497957 0.572810 P\n0.655423 0.501481 0.326288 P\n0.987574 0.692421 0.103867 P\n0.650554 0.493896 0.823942 P\n0.851183 0.591567 0.330203 P\n0.342032 0.177390 0.685330 P\n0.694763 0.772268 0.939483 P\n0.594399 0.668748 0.265236 P\n0.984278 0.505212 0.176318 P\n0.484278 0.994788 0.323682 P\n0.304679 0.555915 0.073655 P\n0.158630 0.350228 0.166870 P\n0.008742 0.982928 0.899121 P\n0.195321 0.055915 0.573655 P\n0.012426 0.307579 0.896133 P\n0.841370 0.649772 0.833130 P\n0.531745 0.112293 0.851398 P\n0.493412 0.136032 0.403581 P\n0.599024 0.009727 0.271556 P\n0.986617 0.178422 0.171238 P\n0.849446 0.993896 0.323942 P\n0.475991 0.212597 0.142953 P\n0.367304 0.735753 0.027190 P\n0.893354 0.002043 0.927190 P\n0.034162 0.036739 0.652025 P\n0.606646 0.502043 0.427190 P\n0.491258 0.482928 0.399121 P\n0.608553 0.103316 0.433563 P\n0.024009 0.712597 0.642953 P\n0.980748 0.436581 0.432527 P\n0.870383 0.423946 0.489050 P\n0.155423 0.998519 0.173712 P\n0.094399 0.831252 0.234764 P\n0.512426 0.192421 0.603867 P\n0.518346 0.339031 0.680182 P\n0.658630 0.149772 0.333130 P\n0.194763 0.727732 0.560517 P\n0.632696 0.264247 0.972810 P\n0.805237 0.272268 0.439483 P\n0.796072 0.809856 0.235389 Pb\n0.703928 0.309856 0.735389 Pb\n0.871633 0.291957 0.957119 Pb\n0.665097 0.804478 0.796287 Pb\n0.639706 0.304773 0.127395 Pb\n0.334465 0.719131 0.476265 Pb\n0.360294 0.695227 0.872605 Pb\n0.628367 0.791957 0.457119 Pb\n0.165535 0.219131 0.976265 Pb\n0.296072 0.690144 0.264611 Pb\n0.139706 0.195227 0.372605 Pb\n0.834465 0.780869 0.023735 Pb\n0.165097 0.695522 0.703713 Pb\n0.371633 0.208043 0.542881 Pb\n0.128367 0.708043 0.042881 Pb\n0.334903 0.195522 0.203713 Pb\n0.860294 0.804773 0.627395 Pb\n0.834903 0.304478 0.296287 Pb\n0.203928 0.190144 0.764611 Pb\n0.665535 0.280869 0.523735 Pb\n0.266688 0.405130 0.376369 I\n0.233312 0.905130 0.876369 I\n0.733312 0.594870 0.623631 I\n0.772582 0.520965 0.133839 I\n0.272582 0.979035 0.366161 I\n0.727418 0.020965 0.633839 I\n0.766688 0.094870 0.123631 I\n0.227418 0.479035 0.866161 I\n",
"nsites": 140,
"nelements": 3,
"elements": [
"P",
"Pb",
"I"
],
"chemical_system": "I-P-Pb",
"density": 4.059245458531799,
"density_atomic": 0.039664242135215924,
"volume": 3529.6275048628977,
"volume_molar": 15.182795474751396,
"formula_full": "P112 Pb20 I8",
"formula_reduced": "P28Pb5I2",
"formula_anonymous": "A2B5C28",
"energy": -705.41749543,
"energy_per_atom": -5.0386963959285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.38549543,
"band_gap": 0.9054000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.676000Z",
"spacegroup": 14
},
{
"id": "mp-706490",
"created_at": "2022-09-04T14:42:44.348993Z",
"structure_string": "Mo36 O104\n1.0\n8.219595 -0.000397 0.000106\n-4.110496 14.808133 -1.408590\n0.000256 0.014337 17.173153\nMo O\n36 104\ndirect\n0.770728 0.952475 0.083423 Mo\n0.539330 0.500167 0.751311 Mo\n0.654531 0.722463 0.162032 Mo\n0.292253 0.165148 0.134870 Mo\n0.377123 0.165257 0.631808 Mo\n0.461741 0.499978 0.248165 Mo\n0.730582 0.046845 0.917997 Mo\n0.229596 0.047067 0.917216 Mo\n0.039520 0.499551 0.748043 Mo\n0.483906 0.387757 0.043631 Mo\n0.874080 0.165111 0.634627 Mo\n0.432261 0.281122 0.340152 Mo\n0.594499 0.609981 0.453912 Mo\n0.149814 0.719341 0.159480 Mo\n0.128373 0.835520 0.365098 Mo\n0.095722 0.612723 0.457158 Mo\n0.406786 0.390141 0.545910 Mo\n0.818391 0.047923 0.417195 Mo\n0.984744 0.390600 0.046580 Mo\n0.067714 0.722337 0.662680 Mo\n0.181113 0.953118 0.583008 Mo\n0.569991 0.719478 0.660032 Mo\n0.961410 0.501191 0.252387 Mo\n0.271257 0.953545 0.082644 Mo\n0.906117 0.388416 0.543229 Mo\n0.517433 0.611039 0.956540 Mo\n0.933493 0.278514 0.337804 Mo\n0.707603 0.834618 0.865823 Mo\n0.345698 0.277966 0.837761 Mo\n0.790035 0.164955 0.131857 Mo\n0.212271 0.835002 0.868815 Mo\n0.623912 0.835527 0.368353 Mo\n0.850671 0.280737 0.840225 Mo\n0.683084 0.953089 0.582470 Mo\n0.016082 0.609630 0.953553 Mo\n0.317297 0.047868 0.418170 Mo\n0.690503 0.376293 0.531198 O\n0.844113 0.212140 0.733721 O\n0.280171 0.079302 0.530405 O\n0.502753 0.559568 0.853776 O\n0.935557 0.328148 0.938995 O\n0.049657 0.614961 0.705022 O\n0.368793 0.212676 0.234002 O\n0.720882 0.920679 0.969468 O\n0.836088 0.213578 0.232887 O\n0.058644 0.559875 0.354192 O\n0.339269 0.155043 0.378356 O\n0.722770 0.961198 0.833877 O\n0.471719 0.954870 0.575825 O\n0.751621 0.504273 0.762497 O\n0.326422 0.153334 0.877519 O\n0.246739 0.494000 0.736414 O\n0.687566 0.376143 0.031283 O\n0.607962 0.671530 0.561358 O\n0.055859 0.560821 0.853700 O\n0.375097 0.267105 0.084353 O\n0.981612 0.949782 0.083895 O\n0.447547 0.386236 0.294417 O\n0.864192 0.734724 0.674705 O\n0.644367 0.281307 0.346461 O\n0.568224 0.616061 0.205979 O\n0.426280 0.840833 0.878801 O\n0.062879 0.670808 0.061410 O\n0.944213 0.327576 0.439891 O\n0.555493 0.614540 0.705883 O\n0.942725 0.439735 0.646017 O\n0.111324 0.733873 0.415855 O\n0.031380 0.049593 0.416692 O\n0.772587 0.039489 0.166138 O\n0.619692 0.734890 0.418766 O\n0.505398 0.561403 0.354683 O\n0.128985 0.264045 0.826652 O\n0.798455 0.078154 0.030600 O\n0.871300 0.736975 0.173229 O\n0.204962 0.921934 0.970024 O\n0.056695 0.674388 0.560380 O\n0.584844 0.158590 0.621191 O\n0.718862 0.922081 0.469779 O\n0.360765 0.717592 0.152427 O\n0.278579 0.079038 0.031424 O\n0.384520 0.326594 0.939703 O\n0.313166 0.622105 0.968866 O\n0.517831 0.045317 0.925795 O\n0.630476 0.787942 0.766568 O\n0.921092 0.837309 0.861961 O\n0.200801 0.921796 0.469282 O\n0.500712 0.441159 0.146506 O\n0.999268 0.500360 0.500554 O\n0.484702 0.956488 0.075826 O\n0.310456 0.623079 0.470011 O\n0.892426 0.266706 0.583567 O\n0.754260 0.506872 0.263923 O\n0.248918 0.494378 0.236506 O\n0.804246 0.607440 0.444410 O\n0.059458 0.615362 0.206622 O\n0.968315 0.951877 0.582401 O\n0.944965 0.440073 0.145786 O\n0.430931 0.384715 0.794060 O\n0.276860 0.038625 0.167024 O\n0.940547 0.385441 0.794193 O\n0.357767 0.718834 0.653292 O\n0.638958 0.281290 0.846342 O\n0.801102 0.078893 0.531294 O\n0.084739 0.162417 0.638628 O\n0.381262 0.266178 0.582056 O\n0.528515 0.046230 0.425982 O\n0.762418 0.038398 0.666668 O\n0.623897 0.732587 0.916379 O\n0.239180 0.962380 0.333894 O\n0.576116 0.159623 0.122529 O\n0.229398 0.960292 0.834423 O\n0.917300 0.837914 0.361462 O\n0.266773 0.040072 0.665713 O\n0.803189 0.605414 0.944251 O\n0.000733 0.499450 0.999674 O\n0.503264 0.500364 0.499615 O\n0.395098 0.328357 0.438811 O\n0.382737 0.213353 0.733243 O\n0.197665 0.394086 0.554207 O\n0.887185 0.265717 0.081668 O\n0.619066 0.787320 0.267107 O\n0.816042 0.154057 0.878300 O\n0.416164 0.841957 0.378472 O\n0.115174 0.734522 0.919188 O\n0.951273 0.385207 0.294532 O\n0.662477 0.845487 0.621504 O\n0.197669 0.394423 0.055838 O\n0.669666 0.846298 0.122800 O\n0.171665 0.847235 0.623749 O\n0.500865 0.499917 0.999788 O\n0.732494 0.961054 0.334477 O\n0.186490 0.845269 0.120593 O\n0.137360 0.266260 0.327231 O\n0.494628 0.439865 0.645575 O\n0.017422 0.047396 0.917121 O\n0.078400 0.161696 0.138512 O\n0.617571 0.672773 0.060044 O\n0.158399 0.789236 0.265651 O\n0.167901 0.785971 0.767765 O\n0.826776 0.154366 0.377619 O\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.065379359931899,
"density_atomic": 0.06697282324162897,
"volume": 2090.4001537295026,
"volume_molar": 8.991917121774788,
"formula_full": "Mo36 O104",
"formula_reduced": "Mo9O26",
"formula_anonymous": "A9B26",
"energy": -1175.79546706,
"energy_per_atom": -8.398539050428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -989.07546706,
"band_gap": 0.4984000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0015787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.550000Z",
"spacegroup": 15
},
{
"id": "mp-1196080",
"created_at": "2022-09-04T14:42:45.937435Z",
"structure_string": "Co4 P12 H60 C12 N4 O48\n1.0\n16.296510 0.000000 0.000000\n0.000000 9.255498 0.000000\n0.000000 4.229519 8.944814\nCo P H C N O\n4 12 60 12 4 48\ndirect\n0.208252 0.543916 0.326792 Co\n0.708252 0.456084 0.173208 Co\n0.791748 0.456084 0.673208 Co\n0.291748 0.543916 0.826792 Co\n0.283103 0.174093 0.508341 P\n0.783103 0.825907 0.991659 P\n0.716897 0.825907 0.491659 P\n0.216897 0.174093 0.008341 P\n0.039337 0.939013 0.785071 P\n0.539337 0.060987 0.714929 P\n0.960663 0.060987 0.214929 P\n0.460663 0.939013 0.285071 P\n0.118800 0.549739 0.614842 P\n0.618800 0.450261 0.885158 P\n0.881200 0.450261 0.385158 P\n0.381200 0.549739 0.114842 P\n0.082896 0.773164 0.633012 H\n0.582896 0.226836 0.866988 H\n0.917104 0.226836 0.366988 H\n0.417104 0.773164 0.133012 H\n0.166782 0.023753 0.577117 H\n0.666782 0.976247 0.922883 H\n0.833218 0.976247 0.422883 H\n0.333218 0.023753 0.077117 H\n0.904725 0.925853 0.770663 H\n0.404725 0.074147 0.729337 H\n0.095275 0.074147 0.229337 H\n0.595275 0.925853 0.270663 H\n0.167168 0.855448 0.169412 H\n0.667168 0.144552 0.330588 H\n0.832832 0.144552 0.830588 H\n0.332832 0.855448 0.669412 H\n0.110874 0.778085 0.086804 H\n0.610874 0.221915 0.413196 H\n0.889126 0.221915 0.913196 H\n0.389126 0.778085 0.586804 H\n0.268762 0.683673 0.495040 H\n0.768762 0.316327 0.004960 H\n0.731238 0.316327 0.504960 H\n0.231238 0.683673 0.995040 H\n0.318124 0.766517 0.335590 H\n0.818124 0.233483 0.164410 H\n0.681876 0.233483 0.664410 H\n0.181876 0.766517 0.835590 H\n0.167039 0.407362 0.139569 H\n0.667039 0.592638 0.360431 H\n0.832961 0.592638 0.860431 H\n0.332961 0.407362 0.639569 H\n0.112515 0.318129 0.282171 H\n0.612515 0.681871 0.217829 H\n0.887485 0.681871 0.717829 H\n0.387485 0.318129 0.782171 H\n0.081523 0.402661 0.875763 H\n0.581523 0.597339 0.624237 H\n0.918477 0.597339 0.124237 H\n0.418477 0.402661 0.375763 H\n0.998351 0.402662 0.753360 H\n0.498351 0.597338 0.746640 H\n0.001649 0.597338 0.246640 H\n0.501649 0.402662 0.253360 H\n0.323350 0.053756 0.344275 H\n0.823350 0.946244 0.155725 H\n0.676650 0.946244 0.655725 H\n0.176650 0.053756 0.844275 H\n0.286618 0.254124 0.245592 H\n0.786618 0.745876 0.254408 H\n0.713382 0.745876 0.754408 H\n0.213382 0.254124 0.745592 H\n0.064269 0.206931 0.597712 H\n0.564269 0.793069 0.902288 H\n0.935731 0.793069 0.402288 H\n0.435731 0.206931 0.097712 H\n0.977353 0.203160 0.706212 H\n0.477353 0.796840 0.793788 H\n0.022647 0.796840 0.293788 H\n0.522647 0.203160 0.206212 H\n0.064263 0.384716 0.776673 C\n0.564263 0.615284 0.723327 C\n0.935737 0.615284 0.223327 C\n0.435737 0.384716 0.276673 C\n0.328499 0.175622 0.335183 C\n0.828499 0.824378 0.164817 C\n0.671501 0.824378 0.664817 C\n0.171501 0.175622 0.835183 C\n0.040665 0.160476 0.713699 C\n0.540665 0.839524 0.786301 C\n0.959335 0.839524 0.286301 C\n0.459335 0.160476 0.213699 C\n0.088738 0.230856 0.792596 N\n0.588738 0.769144 0.707404 N\n0.911262 0.769144 0.207404 N\n0.411262 0.230856 0.292596 N\n0.114741 0.508843 0.482203 O\n0.614741 0.491157 0.017797 O\n0.885259 0.491157 0.517797 O\n0.385259 0.508843 0.982203 O\n0.203575 0.566151 0.669077 O\n0.703575 0.433849 0.830923 O\n0.796425 0.433849 0.330923 O\n0.296425 0.566151 0.169077 O\n0.063163 0.699658 0.586814 O\n0.563163 0.300342 0.913186 O\n0.936837 0.300342 0.413186 O\n0.436837 0.699658 0.086814 O\n0.279557 0.345023 0.493386 O\n0.779557 0.654977 0.006614 O\n0.720443 0.654977 0.506614 O\n0.220443 0.345023 0.993386 O\n0.326654 0.053641 0.645588 O\n0.826654 0.946359 0.854412 O\n0.673346 0.946359 0.354412 O\n0.173346 0.053641 0.145588 O\n0.194152 0.114902 0.489740 O\n0.694152 0.885098 0.010260 O\n0.805848 0.885098 0.510260 O\n0.305848 0.114902 0.989740 O\n0.042290 0.858501 0.952279 O\n0.542290 0.141499 0.547721 O\n0.957710 0.141499 0.047721 O\n0.457710 0.858501 0.452279 O\n0.955720 0.912429 0.716411 O\n0.455720 0.087571 0.783589 O\n0.044280 0.087571 0.283589 O\n0.544280 0.912429 0.216411 O\n0.108932 0.893984 0.703375 O\n0.608932 0.106016 0.796625 O\n0.891068 0.106016 0.296625 O\n0.391068 0.893984 0.203375 O\n0.154660 0.752751 0.164568 O\n0.654660 0.247249 0.335432 O\n0.845340 0.247249 0.835432 O\n0.345340 0.752751 0.664568 O\n0.272811 0.695088 0.392054 O\n0.772811 0.304912 0.107946 O\n0.727189 0.304912 0.607946 O\n0.227189 0.695088 0.892054 O\n0.139092 0.420217 0.222522 O\n0.639092 0.579783 0.277478 O\n0.860908 0.579783 0.777478 O\n0.360908 0.420217 0.722522 O\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Co",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-P",
"density": 2.0135952831471675,
"density_atomic": 0.10376773152761586,
"volume": 1349.1670092329387,
"volume_molar": 5.803481170249269,
"formula_full": "Co4 P12 H60 C12 N4 O48",
"formula_reduced": "CoP3H15C3NO12",
"formula_anonymous": "ABC3D3E12F15",
"energy": -846.48281541,
"energy_per_atom": -6.046305824357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -805.51081541,
"band_gap": 0.8513000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4843569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.597000Z",
"spacegroup": 14
},
{
"id": "mp-1199160",
"created_at": "2022-09-04T14:42:04.175910Z",
"structure_string": "Co12 B44 H4 O80\n1.0\n7.749038 0.000000 0.000000\n0.000000 8.243682 0.000000\n0.000000 0.000000 17.621778\nCo B H O\n12 44 4 80\ndirect\n0.000000 0.674418 0.843450 Co\n0.500000 0.325582 0.343450 Co\n0.500000 0.961181 0.204769 Co\n0.000000 0.038819 0.704769 Co\n0.500000 0.854679 0.756376 Co\n0.000000 0.145321 0.256376 Co\n0.500000 0.226934 0.626992 Co\n0.000000 0.773066 0.126992 Co\n0.000000 0.264068 0.959801 Co\n0.500000 0.735932 0.459801 Co\n0.500000 0.439935 0.898761 Co\n0.000000 0.560065 0.398761 Co\n0.664815 0.789405 0.909957 B\n0.335185 0.789405 0.909957 B\n0.835185 0.210595 0.409957 B\n0.164815 0.210595 0.409957 B\n0.824957 0.018643 0.842732 B\n0.175043 0.018643 0.842732 B\n0.675043 0.981357 0.342732 B\n0.324957 0.981357 0.342732 B\n0.831251 0.600943 0.999483 B\n0.168749 0.600943 0.999483 B\n0.668749 0.399057 0.499483 B\n0.331251 0.399057 0.499483 B\n0.662987 0.085565 0.961265 B\n0.337013 0.085565 0.961265 B\n0.837013 0.914435 0.461265 B\n0.162987 0.914435 0.461265 B\n0.668644 0.350932 0.038954 B\n0.331356 0.350932 0.038954 B\n0.831356 0.649068 0.538954 B\n0.168644 0.649068 0.538954 B\n0.835644 0.148309 0.558169 B\n0.164356 0.148309 0.558169 B\n0.664356 0.851691 0.058169 B\n0.335644 0.851691 0.058169 B\n0.832824 0.101798 0.095128 B\n0.167176 0.101798 0.095128 B\n0.667176 0.898202 0.595128 B\n0.332824 0.898202 0.595128 B\n0.665053 0.506293 0.753261 B\n0.334947 0.506293 0.753261 B\n0.834947 0.493707 0.253261 B\n0.165053 0.493707 0.253261 B\n0.831149 0.714040 0.685446 B\n0.168851 0.714040 0.685446 B\n0.668851 0.285960 0.185446 B\n0.331149 0.285960 0.185446 B\n0.661003 0.586777 0.134359 B\n0.338997 0.586777 0.134359 B\n0.838997 0.413223 0.634359 B\n0.161003 0.413223 0.634359 B\n0.669651 0.239980 0.763190 B\n0.330349 0.239980 0.763190 B\n0.830349 0.760020 0.263190 B\n0.169651 0.760020 0.263190 B\n0.892621 0.376739 0.834007 H\n0.107379 0.376739 0.834007 H\n0.607379 0.623261 0.334007 H\n0.392621 0.623261 0.334007 H\n0.806334 0.676771 0.924742 O\n0.193666 0.676771 0.924742 O\n0.693666 0.323229 0.424742 O\n0.306334 0.323229 0.424742 O\n0.696067 0.874994 0.272573 O\n0.303933 0.874994 0.272573 O\n0.803933 0.125006 0.772573 O\n0.196067 0.125006 0.772573 O\n0.695140 0.832411 0.671878 O\n0.304860 0.832411 0.671878 O\n0.804860 0.167589 0.171878 O\n0.195140 0.167589 0.171878 O\n0.500000 0.584827 0.746736 O\n0.000000 0.415173 0.246736 O\n0.500000 0.205765 0.185481 O\n0.000000 0.794235 0.685481 O\n0.000000 0.941569 0.833794 O\n0.500000 0.058431 0.333794 O\n0.500000 0.892705 0.093488 O\n0.000000 0.107295 0.593488 O\n0.806667 0.618726 0.754027 O\n0.193333 0.618726 0.754027 O\n0.693333 0.381274 0.254027 O\n0.306667 0.381274 0.254027 O\n0.500000 0.394191 0.008642 O\n0.000000 0.605809 0.508642 O\n0.808275 0.118325 0.911610 O\n0.191725 0.118325 0.911610 O\n0.691725 0.881675 0.411610 O\n0.308275 0.881675 0.411610 O\n0.000000 0.145687 0.063504 O\n0.500000 0.854313 0.563504 O\n0.801272 0.426765 0.994040 O\n0.198728 0.426765 0.994040 O\n0.698728 0.573235 0.494040 O\n0.301272 0.573235 0.494040 O\n0.500000 0.699874 0.906356 O\n0.000000 0.300126 0.406356 O\n0.691534 0.888897 0.842276 O\n0.308466 0.888897 0.842276 O\n0.808466 0.111103 0.342276 O\n0.191534 0.111103 0.342276 O\n0.674212 0.382121 0.815131 O\n0.325788 0.382121 0.815131 O\n0.825788 0.617879 0.315131 O\n0.174212 0.617879 0.315131 O\n0.695166 0.369315 0.689402 O\n0.304834 0.369315 0.689402 O\n0.804834 0.630685 0.189402 O\n0.195166 0.630685 0.189402 O\n0.500000 0.360359 0.531786 O\n0.000000 0.639641 0.031786 O\n0.693759 0.074088 0.598371 O\n0.306241 0.074088 0.598371 O\n0.806241 0.925912 0.098371 O\n0.193759 0.925912 0.098371 O\n0.665184 0.906134 0.978199 O\n0.334816 0.906134 0.978199 O\n0.834816 0.093867 0.478199 O\n0.165184 0.093867 0.478199 O\n0.697085 0.170570 0.039260 O\n0.302915 0.170570 0.039260 O\n0.802915 0.829430 0.539260 O\n0.197085 0.829430 0.539260 O\n0.680351 0.408671 0.119192 O\n0.319649 0.408671 0.119192 O\n0.819649 0.591329 0.619192 O\n0.180351 0.591329 0.619192 O\n0.696582 0.670160 0.057928 O\n0.303418 0.670160 0.057928 O\n0.803418 0.329840 0.557928 O\n0.196582 0.329840 0.557928 O\n0.500000 0.135994 0.930825 O\n0.000000 0.864006 0.430825 O\n0.500000 0.167234 0.748794 O\n0.000000 0.832766 0.248794 O\n0.000000 0.411562 0.860360 O\n0.500000 0.588438 0.360360 O\n0.500000 0.628219 0.165726 O\n0.000000 0.371781 0.665726 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Co",
"B",
"H",
"O"
],
"chemical_system": "B-Co-H-O",
"density": 3.6389486528505346,
"density_atomic": 0.12436818284880542,
"volume": 1125.6898411887082,
"volume_molar": 4.842187625528889,
"formula_full": "Co12 B44 H4 O80",
"formula_reduced": "Co3B11HO20",
"formula_anonymous": "AB3C11D20",
"energy": -1136.81567803,
"energy_per_atom": -8.120111985928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.19967803,
"band_gap": 2.1750000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0038304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.249000Z",
"spacegroup": 31
},
{
"id": "mp-1202051",
"created_at": "2022-09-04T14:42:10.482755Z",
"structure_string": "Zr4 Hg4 H40 C24 O68\n1.0\n17.093628 0.000000 0.000000\n0.000000 9.072975 0.000000\n0.000000 2.709338 9.757502\nZr Hg H C O\n4 4 40 24 68\ndirect\n0.405221 0.803280 0.893000 Zr\n0.905221 0.196720 0.607000 Zr\n0.594779 0.196720 0.107000 Zr\n0.094779 0.803280 0.393000 Zr\n0.376812 0.438749 0.482498 Hg\n0.876812 0.561251 0.017502 Hg\n0.623188 0.561251 0.517502 Hg\n0.123188 0.438749 0.982498 Hg\n0.444355 0.115648 0.016689 H\n0.944355 0.884352 0.483311 H\n0.555645 0.884352 0.983311 H\n0.055645 0.115648 0.516689 H\n0.436047 0.109914 0.177477 H\n0.936047 0.890086 0.322523 H\n0.563953 0.890086 0.822523 H\n0.063953 0.109914 0.677477 H\n0.193050 0.407173 0.508660 H\n0.693050 0.592827 0.991340 H\n0.806950 0.592827 0.491340 H\n0.306950 0.407173 0.008660 H\n0.210535 0.339265 0.385263 H\n0.710535 0.660735 0.114737 H\n0.789465 0.660735 0.614737 H\n0.289465 0.339265 0.885263 H\n0.249596 0.761745 0.993267 H\n0.749596 0.238255 0.506733 H\n0.750404 0.238255 0.006733 H\n0.250404 0.761745 0.493267 H\n0.277420 0.922375 0.019847 H\n0.777420 0.077625 0.480153 H\n0.722580 0.077625 0.980153 H\n0.222580 0.922375 0.519847 H\n0.294375 0.016795 0.199594 H\n0.794375 0.983205 0.300406 H\n0.705625 0.983205 0.800406 H\n0.205625 0.016795 0.699594 H\n0.268308 0.143052 0.068642 H\n0.768308 0.856948 0.431358 H\n0.731692 0.856948 0.931358 H\n0.231692 0.143052 0.568642 H\n0.603981 0.922908 0.612019 H\n0.103981 0.077092 0.887981 H\n0.396019 0.077092 0.387981 H\n0.896019 0.922908 0.112019 H\n0.599176 0.080924 0.651662 H\n0.099176 0.919076 0.848338 H\n0.400824 0.919076 0.348338 H\n0.900824 0.080924 0.151662 H\n0.564178 0.392760 0.302066 C\n0.064178 0.607240 0.197934 C\n0.435822 0.607240 0.697934 C\n0.935822 0.392760 0.802066 C\n0.653063 0.358916 0.314971 C\n0.153063 0.641084 0.185029 C\n0.346937 0.641084 0.685029 C\n0.846937 0.358916 0.814971 C\n0.404921 0.698313 0.206470 C\n0.904921 0.301687 0.293530 C\n0.595079 0.301687 0.793530 C\n0.095079 0.698313 0.706470 C\n0.377920 0.553872 0.164515 C\n0.877920 0.446128 0.335485 C\n0.622080 0.446128 0.835485 C\n0.122080 0.553872 0.664515 C\n0.886756 0.847613 0.736147 C\n0.386756 0.152387 0.763853 C\n0.113244 0.152387 0.263853 C\n0.613244 0.847613 0.236147 C\n0.406782 0.086864 0.641803 C\n0.906782 0.913136 0.858197 C\n0.593218 0.913136 0.358197 C\n0.093218 0.086864 0.141803 C\n0.530819 0.457678 0.381263 O\n0.030819 0.542322 0.118737 O\n0.469181 0.542322 0.618737 O\n0.969181 0.457678 0.881263 O\n0.469324 0.653132 0.792581 O\n0.969324 0.346868 0.707419 O\n0.530676 0.346868 0.207419 O\n0.030676 0.653132 0.292581 O\n0.319903 0.707191 0.771892 O\n0.819903 0.292809 0.728108 O\n0.680097 0.292809 0.228108 O\n0.180097 0.707191 0.271892 O\n0.307113 0.607216 0.592850 O\n0.807113 0.392784 0.907150 O\n0.692887 0.392784 0.407150 O\n0.192887 0.607216 0.092850 O\n0.926700 0.190552 0.394750 O\n0.426700 0.809448 0.105250 O\n0.073300 0.809448 0.605250 O\n0.573300 0.190552 0.894750 O\n0.902573 0.297028 0.171592 O\n0.402573 0.702972 0.328408 O\n0.097427 0.702972 0.828408 O\n0.597427 0.297028 0.671592 O\n0.377330 0.570984 0.033916 O\n0.877330 0.429016 0.466084 O\n0.622670 0.429016 0.966084 O\n0.122670 0.570984 0.533916 O\n0.856399 0.564486 0.248574 O\n0.356399 0.435514 0.251426 O\n0.143601 0.435514 0.751426 O\n0.643601 0.564486 0.748574 O\n0.896632 0.945813 0.618360 O\n0.396632 0.054187 0.881640 O\n0.103368 0.054187 0.381640 O\n0.603368 0.945813 0.118360 O\n0.363114 0.285946 0.744959 O\n0.863115 0.714054 0.755041 O\n0.636886 0.714054 0.255041 O\n0.136886 0.285946 0.244959 O\n0.409030 0.172075 0.521032 O\n0.909030 0.827925 0.978968 O\n0.590970 0.827925 0.478968 O\n0.090970 0.172075 0.021032 O\n0.579112 0.056346 0.325016 O\n0.079112 0.943654 0.174984 O\n0.420888 0.943654 0.674984 O\n0.920888 0.056346 0.825016 O\n0.467899 0.153380 0.090877 O\n0.967899 0.846620 0.409123 O\n0.532101 0.846620 0.909123 O\n0.032101 0.153380 0.590877 O\n0.229990 0.340643 0.476422 O\n0.729990 0.659357 0.023578 O\n0.770010 0.659357 0.523578 O\n0.270010 0.340643 0.976422 O\n0.284688 0.850674 0.958030 O\n0.784688 0.149326 0.541970 O\n0.715312 0.149326 0.041970 O\n0.215312 0.850674 0.458030 O\n0.261352 0.033193 0.117291 O\n0.761352 0.966807 0.382709 O\n0.738648 0.966807 0.882709 O\n0.238648 0.033193 0.617291 O\n0.613432 0.972476 0.686919 O\n0.113432 0.027524 0.813081 O\n0.386568 0.027524 0.313081 O\n0.886568 0.972476 0.186919 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Zr",
"Hg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Hg-O-Zr",
"density": 2.835199552872161,
"density_atomic": 0.09251356656277222,
"volume": 1513.2915657835688,
"volume_molar": 6.509467728621035,
"formula_full": "Zr4 Hg4 H40 C24 O68",
"formula_reduced": "ZrHgH10C6O17",
"formula_anonymous": "ABC6D10E17",
"energy": -946.9929618700002,
"energy_per_atom": -6.764235441928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -900.27696187,
"band_gap": 3.2128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.812000Z",
"spacegroup": 14
},
{
"id": "mp-557252",
"created_at": "2022-09-04T14:42:00.687827Z",
"structure_string": "K16 V12 S20 O92\n1.0\n16.389893 0.000000 0.000000\n0.000000 8.908795 0.000000\n0.000000 4.737701 14.043349\nK V S O\n16 12 20 92\ndirect\n0.202283 0.285331 0.238300 K\n0.023548 0.623546 0.622791 K\n0.252329 0.754119 0.486550 K\n0.474280 0.864700 0.356000 K\n0.752329 0.245881 0.013450 K\n0.525720 0.135300 0.644000 K\n0.297717 0.285331 0.738300 K\n0.974280 0.135300 0.144000 K\n0.476452 0.623546 0.122791 K\n0.523548 0.376454 0.877209 K\n0.702283 0.714669 0.261700 K\n0.747671 0.245881 0.513450 K\n0.976452 0.376454 0.377209 K\n0.247671 0.754119 0.986550 K\n0.797717 0.714669 0.761700 K\n0.025720 0.864700 0.856000 K\n0.638623 0.597257 0.579829 V\n0.141059 0.076060 0.587990 V\n0.890883 0.262138 0.746359 V\n0.358941 0.076060 0.087990 V\n0.858941 0.923940 0.412010 V\n0.861377 0.597257 0.079829 V\n0.609117 0.262138 0.246359 V\n0.138623 0.402743 0.920171 V\n0.390883 0.737862 0.753641 V\n0.641059 0.923940 0.912010 V\n0.109117 0.737862 0.253641 V\n0.361377 0.402743 0.420171 V\n0.655788 0.962230 0.441030 S\n0.562860 0.441817 0.399073 S\n0.937140 0.441817 0.899073 S\n0.321634 0.717912 0.235493 S\n0.178366 0.717912 0.735493 S\n0.935248 0.057403 0.601314 S\n0.155788 0.037770 0.058970 S\n0.838575 0.564873 0.555724 S\n0.435248 0.942597 0.898686 S\n0.344212 0.037770 0.558970 S\n0.661425 0.564873 0.055724 S\n0.678366 0.282088 0.764507 S\n0.161425 0.435127 0.444276 S\n0.564752 0.057403 0.101314 S\n0.844212 0.962230 0.941030 S\n0.338575 0.435127 0.944276 S\n0.437140 0.558183 0.600927 S\n0.821634 0.282088 0.264507 S\n0.064752 0.942597 0.398686 S\n0.062860 0.558183 0.100927 S\n0.150574 0.261048 0.460892 O\n0.123618 0.859878 0.690895 O\n0.254844 0.999376 0.560419 O\n0.381740 0.836409 0.862233 O\n0.449022 0.399939 0.668904 O\n0.879698 0.037738 0.843000 O\n0.390044 0.495673 0.004189 O\n0.370387 0.626730 0.322291 O\n0.328275 0.313146 0.347625 O\n0.623618 0.140122 0.809105 O\n0.620302 0.037738 0.343000 O\n0.650574 0.738952 0.039108 O\n0.515931 0.648494 0.577375 O\n0.050978 0.399939 0.168904 O\n0.249302 0.468743 0.459733 O\n0.827520 0.829686 0.340916 O\n0.118260 0.836409 0.362233 O\n0.121933 0.652055 0.140473 O\n0.883634 0.015997 0.012972 O\n0.981507 0.868079 0.417976 O\n0.870387 0.373270 0.177709 O\n0.255871 0.771234 0.766197 O\n0.609956 0.504327 0.995811 O\n0.949022 0.600061 0.831096 O\n0.376382 0.859878 0.190895 O\n0.250698 0.468743 0.959733 O\n0.102132 0.935838 0.491783 O\n0.828275 0.686854 0.152375 O\n0.379698 0.962262 0.657000 O\n0.855777 0.788442 0.955907 O\n0.171725 0.313146 0.847625 O\n0.749302 0.531257 0.040267 O\n0.750698 0.531257 0.540267 O\n0.618260 0.163591 0.137767 O\n0.245156 0.999376 0.060419 O\n0.640732 0.490648 0.160075 O\n0.359268 0.509352 0.839925 O\n0.140732 0.509352 0.339925 O\n0.327520 0.170314 0.159084 O\n0.397868 0.935838 0.991783 O\n0.100687 0.555380 0.010049 O\n0.355777 0.211558 0.544093 O\n0.672480 0.829686 0.840916 O\n0.744129 0.228766 0.233803 O\n0.010663 0.716216 0.262476 O\n0.899313 0.444620 0.989951 O\n0.399313 0.555380 0.510049 O\n0.644223 0.788442 0.455907 O\n0.938603 0.897461 0.669362 O\n0.378067 0.652055 0.640473 O\n0.189506 0.625993 0.670641 O\n0.859268 0.490648 0.660075 O\n0.018493 0.131921 0.582024 O\n0.984069 0.648494 0.077375 O\n0.120302 0.962262 0.157000 O\n0.510663 0.283784 0.237524 O\n0.600687 0.444620 0.489951 O\n0.890044 0.504327 0.495811 O\n0.109956 0.495673 0.504189 O\n0.484069 0.351506 0.422625 O\n0.881740 0.163591 0.637767 O\n0.129613 0.626730 0.822291 O\n0.621933 0.347945 0.359527 O\n0.489337 0.716216 0.762476 O\n0.561397 0.897461 0.169362 O\n0.897868 0.064162 0.508217 O\n0.878067 0.347945 0.859527 O\n0.810494 0.374007 0.329359 O\n0.310494 0.625993 0.170641 O\n0.745156 0.000624 0.439581 O\n0.172480 0.170314 0.659084 O\n0.244129 0.771234 0.266197 O\n0.116366 0.984003 0.987028 O\n0.550978 0.600061 0.331096 O\n0.602132 0.064162 0.008217 O\n0.671725 0.686854 0.652375 O\n0.015931 0.351506 0.922625 O\n0.438603 0.102539 0.830638 O\n0.755871 0.228766 0.733803 O\n0.629613 0.373270 0.677709 O\n0.061397 0.102539 0.330638 O\n0.754844 0.000624 0.939581 O\n0.349426 0.261048 0.960892 O\n0.481507 0.131921 0.082024 O\n0.689506 0.374007 0.829359 O\n0.616366 0.015997 0.512972 O\n0.383634 0.984003 0.487028 O\n0.876382 0.140122 0.309105 O\n0.989337 0.283784 0.737524 O\n0.849426 0.738952 0.539108 O\n0.518493 0.868079 0.917976 O\n0.144223 0.211558 0.044093 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"K",
"V",
"S",
"O"
],
"chemical_system": "K-O-S-V",
"density": 2.7129582967962764,
"density_atomic": 0.06827508711325736,
"volume": 2050.5283247425605,
"volume_molar": 8.820407288547635,
"formula_full": "K16 V12 S20 O92",
"formula_reduced": "K4V3S5O23",
"formula_anonymous": "A3B4C5D23",
"energy": -961.95023376,
"energy_per_atom": -6.871073098285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -878.34623376,
"band_gap": 2.8128,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8664342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.056000Z",
"spacegroup": 14
},
{
"id": "mp-1218319",
"created_at": "2022-09-04T14:39:38.053879Z",
"structure_string": "Sr1 Ca3 Zr16 P24 O96\n1.0\n8.933878 0.000091 -0.000042\n-4.466950 2.578978 7.687361\n4.466615 -28.369768 7.687499\nSr Ca Zr P O\n1 3 16 24 96\ndirect\n0.750000 0.250000 0.750000 Sr\n0.999973 -0.000017 0.000001 Ca\n0.250000 0.750000 0.250000 Ca\n0.500027 0.500017 0.499999 Ca\n0.699538 0.738971 0.339908 Zr\n0.949540 0.488994 0.589854 Zr\n0.199448 0.238769 0.839941 Zr\n0.449541 0.988964 0.089906 Zr\n0.050458 0.511035 0.410093 Zr\n0.300551 0.261230 0.660059 Zr\n0.550460 0.011005 0.910145 Zr\n0.800461 0.761028 0.160091 Zr\n0.063597 0.339932 0.212721 Zr\n0.313615 0.089941 0.462717 Zr\n0.563327 0.838695 0.712459 Zr\n0.813411 0.590158 0.962892 Zr\n0.686589 0.909842 0.537108 Zr\n0.936673 0.661305 0.787541 Zr\n0.186385 0.410059 0.037283 Zr\n0.436403 0.160068 0.287279 Zr\n0.394844 0.878419 0.363498 P\n0.644879 0.628235 0.613428 P\n0.895821 0.379545 0.863974 P\n0.144867 0.128437 0.113503 P\n0.014404 0.984071 0.257834 P\n0.264414 0.734084 0.507840 P\n0.513658 0.485215 0.757986 P\n0.764413 0.234123 0.007849 P\n0.893173 0.802758 0.439124 P\n0.144440 0.554334 0.688957 P\n0.393136 0.302773 0.939143 P\n0.643124 0.052759 0.189144 P\n0.355133 0.371563 0.386497 P\n0.604179 0.120455 0.636026 P\n0.855121 0.871765 0.886572 P\n0.105156 0.621581 0.136502 P\n0.735587 0.265877 0.492151 P\n0.986342 0.014785 0.742014 P\n0.235586 0.765916 0.992160 P\n0.485596 0.515929 0.242166 P\n0.856876 0.447241 0.310856 P\n0.106864 0.197227 0.560857 P\n0.355560 0.945666 0.811043 P\n0.606827 0.697242 0.060876 P\n0.080816 0.350748 0.565813 O\n0.331827 0.100669 0.815632 O\n0.580836 0.850798 0.065816 O\n0.830862 0.600818 0.315814 O\n0.766532 0.287101 0.629019 O\n0.017132 0.037972 0.878754 O\n0.267069 0.787856 0.128758 O\n0.517058 0.537845 0.378756 O\n0.797831 0.381965 0.534573 O\n0.046997 0.131957 0.784383 O\n0.297901 0.882064 0.034570 O\n0.547855 0.632079 0.284574 O\n0.669138 0.899182 0.184186 O\n0.919164 0.649202 0.434184 O\n0.168173 0.399331 0.684368 O\n0.419184 0.149252 0.934187 O\n0.982942 0.962155 0.121244 O\n0.232931 0.712144 0.371242 O\n0.482868 0.462028 0.621246 O\n0.733468 0.212899 0.870981 O\n0.952145 0.867921 0.215426 O\n0.202099 0.617936 0.465430 O\n0.453003 0.368043 0.715617 O\n0.702169 0.118035 0.965427 O\n0.845057 0.831964 0.394932 O\n0.095376 0.581875 0.644678 O\n0.345079 0.331902 0.894928 O\n0.595043 0.081919 0.144936 O\n0.559554 0.864338 0.362533 O\n0.809568 0.614081 0.612493 O\n0.059776 0.364087 0.862745 O\n0.309573 0.114361 0.112533 O\n0.878999 0.927628 0.299260 O\n0.129005 0.677654 0.549256 O\n0.377937 0.427290 0.799290 O\n0.628982 0.177583 0.049264 O\n0.904957 0.418081 0.355064 O\n0.154921 0.168098 0.605072 O\n0.404624 0.918125 0.855322 O\n0.654943 0.668036 0.105068 O\n0.190427 0.385639 0.387467 O\n0.440224 0.135913 0.637255 O\n0.690432 0.885919 0.887507 O\n0.940446 0.635662 0.137467 O\n0.871018 0.322417 0.450736 O\n0.122063 0.072710 0.700710 O\n0.370995 0.822346 0.950744 O\n0.621001 0.572372 0.200740 O\n0.359733 0.315042 0.433507 O\n0.605757 0.058912 0.682348 O\n0.859758 0.815272 0.933586 O\n0.109762 0.565063 0.183506 O\n0.569849 0.267010 0.481561 O\n0.819256 0.010573 0.730810 O\n0.069905 0.767075 0.981574 O\n0.319843 0.516992 0.231560 O\n0.006093 0.476511 0.272066 O\n0.256138 0.226498 0.522071 O\n0.501798 0.969270 0.772060 O\n0.756099 0.726615 0.022117 O\n0.390238 0.934937 0.316494 O\n0.640242 0.684728 0.566414 O\n0.894243 0.441088 0.817652 O\n0.140267 0.184958 0.066493 O\n0.180157 0.983008 0.268440 O\n0.430095 0.732925 0.518426 O\n0.680744 0.489427 0.769190 O\n0.930151 0.232990 0.018439 O\n0.743901 0.773385 0.477883 O\n0.998202 0.530730 0.727940 O\n0.243862 0.273502 0.977929 O\n0.493907 0.023489 0.227934 O\n0.146423 0.258615 0.151915 O\n0.396429 0.008594 0.401918 O\n0.646683 0.758225 0.651695 O\n0.896680 0.508561 0.902578 O\n0.056965 0.161874 0.248619 O\n0.306934 0.911880 0.498628 O\n0.555208 0.661874 0.748586 O\n0.806902 0.411858 0.998673 O\n0.809735 0.208420 0.202087 O\n0.059723 0.958431 0.452088 O\n0.311117 0.708876 0.701630 O\n0.559670 0.458464 0.952089 O\n0.603320 0.991439 0.597422 O\n0.853317 0.741775 0.848305 O\n0.103571 0.491406 0.098082 O\n0.353577 0.241385 0.348085 O\n0.693098 0.088142 0.501327 O\n0.944792 0.838126 0.751414 O\n0.193066 0.588120 0.001372 O\n0.443035 0.338126 0.251381 O\n0.940330 0.041536 0.547911 O\n0.188883 0.791124 0.798370 O\n0.440277 0.541569 0.047912 O\n0.690265 0.291580 0.297913 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sr-Zr",
"density": 3.083383205455075,
"density_atomic": 0.06586682771831141,
"volume": 2125.5008757781584,
"volume_molar": 9.142903899599531,
"formula_full": "Sr1 Ca3 Zr16 P24 O96",
"formula_reduced": "SrCa3Zr16(PO4)24",
"formula_anonymous": "AB3C16D24E96",
"energy": -1204.51010369,
"energy_per_atom": -8.603643597785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.55810369,
"band_gap": 4.1966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.917000Z",
"spacegroup": 2
},
{
"id": "mp-1194766",
"created_at": "2022-09-04T14:39:45.029506Z",
"structure_string": "Ca4 H96 I8 N32\n1.0\n13.023988 0.000000 0.000000\n0.000000 8.182004 0.000000\n0.000000 0.000000 17.192170\nCa H I N\n4 96 8 32\ndirect\n0.736268 0.250000 0.638580 Ca\n0.236268 0.250000 0.861420 Ca\n0.263732 0.750000 0.361420 Ca\n0.763732 0.750000 0.138580 Ca\n0.621850 0.937096 0.585840 H\n0.121850 0.562904 0.914160 H\n0.378150 0.437096 0.414160 H\n0.878150 0.062904 0.085840 H\n0.378150 0.062904 0.414160 H\n0.878150 0.437096 0.085840 H\n0.621850 0.562904 0.585840 H\n0.121850 0.937096 0.914160 H\n0.594694 0.949699 0.679260 H\n0.094694 0.550301 0.820740 H\n0.405306 0.449699 0.320740 H\n0.905306 0.050301 0.179260 H\n0.405306 0.050301 0.320740 H\n0.905306 0.449699 0.179260 H\n0.594694 0.550301 0.679260 H\n0.094694 0.949699 0.820740 H\n0.533135 0.063539 0.615698 H\n0.033135 0.436461 0.884302 H\n0.466865 0.563539 0.384302 H\n0.966865 0.936461 0.115698 H\n0.466865 0.936461 0.384302 H\n0.966865 0.563539 0.115698 H\n0.533135 0.436461 0.615698 H\n0.033135 0.063539 0.884302 H\n0.887153 0.977061 0.715508 H\n0.387153 0.522939 0.784492 H\n0.112847 0.477061 0.284492 H\n0.612847 0.022939 0.215508 H\n0.112847 0.022939 0.284492 H\n0.612847 0.477061 0.215508 H\n0.887153 0.522939 0.715508 H\n0.387153 0.977061 0.784492 H\n0.842201 0.092930 0.785658 H\n0.342201 0.407070 0.714342 H\n0.157799 0.592930 0.214342 H\n0.657799 0.907070 0.285658 H\n0.157799 0.907070 0.214342 H\n0.657799 0.592930 0.285658 H\n0.842201 0.407070 0.785658 H\n0.342201 0.092930 0.714342 H\n0.769531 0.953692 0.746893 H\n0.269531 0.546308 0.753107 H\n0.230469 0.453692 0.253107 H\n0.730469 0.046308 0.246893 H\n0.230469 0.046308 0.253107 H\n0.730469 0.453692 0.246893 H\n0.769531 0.546308 0.746893 H\n0.269531 0.953692 0.753107 H\n0.816622 0.952834 0.540878 H\n0.316622 0.547166 0.959122 H\n0.183378 0.452834 0.459122 H\n0.683378 0.047166 0.040878 H\n0.183378 0.047166 0.459122 H\n0.683378 0.452834 0.040878 H\n0.816622 0.547166 0.540878 H\n0.316622 0.952834 0.959122 H\n0.882098 0.105916 0.506506 H\n0.382098 0.394084 0.993494 H\n0.117902 0.605916 0.493494 H\n0.617902 0.894084 0.006506 H\n0.117902 0.894084 0.493494 H\n0.617902 0.605916 0.006506 H\n0.882098 0.394084 0.506506 H\n0.382098 0.105916 0.993494 H\n0.921774 0.011024 0.584970 H\n0.421774 0.488976 0.915030 H\n0.078226 0.511024 0.415030 H\n0.578226 0.988976 0.084970 H\n0.078226 0.988976 0.415030 H\n0.578226 0.511024 0.084970 H\n0.921774 0.488976 0.584970 H\n0.421774 0.011024 0.915030 H\n0.676758 0.149534 0.465917 H\n0.176758 0.350466 0.034083 H\n0.323242 0.649534 0.534083 H\n0.823242 0.850466 0.965917 H\n0.323242 0.850466 0.534083 H\n0.823242 0.649534 0.965917 H\n0.676758 0.350466 0.465917 H\n0.176758 0.149534 0.034083 H\n0.578026 0.250000 0.500589 H\n0.078026 0.250000 0.999411 H\n0.421974 0.750000 0.499411 H\n0.921974 0.750000 0.000589 H\n0.584795 0.149567 0.784146 H\n0.084795 0.350433 0.715854 H\n0.415205 0.649567 0.215854 H\n0.915205 0.850433 0.284146 H\n0.415205 0.850433 0.215854 H\n0.915205 0.649567 0.284146 H\n0.584795 0.350433 0.784146 H\n0.084795 0.149567 0.715854 H\n0.680481 0.250000 0.821947 H\n0.180481 0.250000 0.678053 H\n0.319519 0.750000 0.178053 H\n0.819519 0.750000 0.321947 H\n0.345847 0.250000 0.557478 I\n0.845847 0.250000 0.942522 I\n0.654153 0.750000 0.442522 I\n0.154153 0.750000 0.057478 I\n0.923986 0.250000 0.329599 I\n0.423986 0.250000 0.170401 I\n0.076014 0.750000 0.670401 I\n0.576014 0.750000 0.829599 I\n0.604235 0.017678 0.629613 N\n0.104235 0.482322 0.870387 N\n0.395765 0.517678 0.370387 N\n0.895765 0.982322 0.129613 N\n0.395765 0.982322 0.370387 N\n0.895765 0.517678 0.129613 N\n0.604235 0.482322 0.629613 N\n0.104235 0.017678 0.870387 N\n0.823373 0.040639 0.733400 N\n0.323373 0.459361 0.766600 N\n0.176627 0.540639 0.266600 N\n0.676627 0.959361 0.233400 N\n0.176627 0.959361 0.266600 N\n0.676627 0.540639 0.233400 N\n0.823373 0.459361 0.733400 N\n0.323373 0.040639 0.766600 N\n0.857406 0.054292 0.557432 N\n0.357406 0.445708 0.942568 N\n0.142594 0.554292 0.442568 N\n0.642594 0.945708 0.057432 N\n0.142594 0.945708 0.442568 N\n0.642594 0.554292 0.057432 N\n0.857406 0.445708 0.557432 N\n0.357406 0.054292 0.942568 N\n0.656649 0.250000 0.497978 N\n0.156649 0.250000 0.002022 N\n0.343351 0.750000 0.502022 N\n0.843351 0.750000 0.997978 N\n0.630609 0.250000 0.775875 N\n0.130609 0.250000 0.724125 N\n0.369391 0.750000 0.224125 N\n0.869391 0.750000 0.275875 N\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Ca",
"H",
"I",
"N"
],
"chemical_system": "Ca-H-I-N",
"density": 1.5594647474058647,
"density_atomic": 0.07641764749941332,
"volume": 1832.0375539050035,
"volume_molar": 7.880562876587156,
"formula_full": "Ca4 H96 I8 N32",
"formula_reduced": "CaH24(IN4)2",
"formula_anonymous": "AB2C8D24",
"energy": -696.6050574899999,
"energy_per_atom": -4.975750410642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -682.02105749,
"band_gap": 3.5261,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1955699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.223000Z",
"spacegroup": 62
},
{
"id": "mp-1203485",
"created_at": "2022-09-04T14:48:28.079530Z",
"structure_string": "Fe12 B44 H4 O80\n1.0\n7.768381 0.000000 0.000000\n0.000000 8.308199 0.000000\n0.000000 0.000000 17.894777\nFe B H O\n12 44 4 80\ndirect\n0.000000 0.672105 0.839936 Fe\n0.500000 0.327895 0.339936 Fe\n0.500000 0.959558 0.202968 Fe\n0.000000 0.040442 0.702968 Fe\n0.500000 0.842438 0.757048 Fe\n0.000000 0.157562 0.257048 Fe\n0.500000 0.230746 0.627937 Fe\n0.000000 0.769254 0.127937 Fe\n0.000000 0.266809 0.960153 Fe\n0.500000 0.733191 0.460153 Fe\n0.500000 0.447846 0.897976 Fe\n0.000000 0.552154 0.397976 Fe\n0.665686 0.790761 0.911860 B\n0.334314 0.790761 0.911860 B\n0.834314 0.209239 0.411860 B\n0.165686 0.209239 0.411860 B\n0.826111 0.015448 0.845863 B\n0.173889 0.015448 0.845863 B\n0.673889 0.984552 0.345863 B\n0.326111 0.984552 0.345863 B\n0.830549 0.602847 0.999377 B\n0.169451 0.602847 0.999377 B\n0.669451 0.397153 0.499377 B\n0.330549 0.397153 0.499377 B\n0.662878 0.085382 0.962260 B\n0.337122 0.085382 0.962260 B\n0.837122 0.914618 0.462260 B\n0.162878 0.914618 0.462260 B\n0.667644 0.352117 0.038501 B\n0.332356 0.352117 0.038501 B\n0.832356 0.647883 0.538501 B\n0.167644 0.647883 0.538501 B\n0.835211 0.146897 0.557986 B\n0.164789 0.146897 0.557986 B\n0.664789 0.853103 0.057986 B\n0.335211 0.853103 0.057986 B\n0.832557 0.103329 0.095253 B\n0.167443 0.103329 0.095253 B\n0.667443 0.896671 0.595253 B\n0.332557 0.896671 0.595253 B\n0.666493 0.499573 0.748461 B\n0.333507 0.499573 0.748461 B\n0.833507 0.500427 0.248461 B\n0.166493 0.500427 0.248461 B\n0.831520 0.710899 0.683555 B\n0.168480 0.710899 0.683555 B\n0.668480 0.289101 0.183555 B\n0.331520 0.289101 0.183555 B\n0.661555 0.586734 0.133219 B\n0.338445 0.586734 0.133219 B\n0.838445 0.413266 0.633219 B\n0.161555 0.413266 0.633219 B\n0.666402 0.230778 0.771263 B\n0.333598 0.230778 0.771263 B\n0.833598 0.769222 0.271263 B\n0.166402 0.769222 0.271263 B\n0.894786 0.366597 0.830701 H\n0.105214 0.366597 0.830701 H\n0.605214 0.633403 0.330701 H\n0.394786 0.633403 0.330701 H\n0.804474 0.676754 0.925948 O\n0.195526 0.676754 0.925948 O\n0.695526 0.323246 0.425948 O\n0.304474 0.323246 0.425948 O\n0.698814 0.877619 0.276234 O\n0.301186 0.877619 0.276234 O\n0.801186 0.122381 0.776234 O\n0.198814 0.122381 0.776234 O\n0.696916 0.829206 0.670482 O\n0.303084 0.829206 0.670482 O\n0.803084 0.170794 0.170482 O\n0.196916 0.170794 0.170482 O\n0.500000 0.578713 0.745159 O\n0.000000 0.421287 0.245159 O\n0.500000 0.208983 0.186159 O\n0.000000 0.791017 0.686159 O\n0.000000 0.941908 0.837024 O\n0.500000 0.058092 0.337024 O\n0.500000 0.892557 0.091986 O\n0.000000 0.107443 0.591986 O\n0.804159 0.615672 0.751099 O\n0.195841 0.615672 0.751099 O\n0.695841 0.384328 0.251099 O\n0.304159 0.384328 0.251099 O\n0.500000 0.394631 0.007868 O\n0.000000 0.605369 0.507868 O\n0.807097 0.116929 0.912618 O\n0.192903 0.116929 0.912618 O\n0.692903 0.883071 0.412618 O\n0.307097 0.883071 0.412618 O\n0.000000 0.144737 0.065042 O\n0.500000 0.855263 0.565042 O\n0.800577 0.429377 0.994833 O\n0.199423 0.429377 0.994833 O\n0.699423 0.570623 0.494833 O\n0.300577 0.570623 0.494833 O\n0.500000 0.704179 0.908281 O\n0.000000 0.295821 0.408281 O\n0.693270 0.887833 0.844745 O\n0.306730 0.887833 0.844745 O\n0.806730 0.112167 0.344745 O\n0.193270 0.112167 0.344745 O\n0.673467 0.379776 0.812642 O\n0.326533 0.379776 0.812642 O\n0.826533 0.620224 0.312642 O\n0.173467 0.620224 0.312642 O\n0.695089 0.373682 0.686139 O\n0.304911 0.373682 0.686139 O\n0.804911 0.626318 0.186139 O\n0.195089 0.626318 0.186139 O\n0.500000 0.358901 0.530110 O\n0.000000 0.641099 0.030110 O\n0.696400 0.071371 0.598981 O\n0.303600 0.071371 0.598981 O\n0.803600 0.928629 0.098981 O\n0.196400 0.928629 0.098981 O\n0.666860 0.907219 0.979193 O\n0.333140 0.907219 0.979193 O\n0.833140 0.092781 0.479193 O\n0.166860 0.092781 0.479193 O\n0.697859 0.172516 0.038699 O\n0.302141 0.172516 0.038699 O\n0.802141 0.827484 0.538699 O\n0.197859 0.827484 0.538699 O\n0.676635 0.408981 0.117648 O\n0.323365 0.408981 0.117648 O\n0.823365 0.591019 0.617648 O\n0.176635 0.591019 0.617648 O\n0.698019 0.672215 0.057893 O\n0.301981 0.672215 0.057893 O\n0.801981 0.327785 0.557893 O\n0.198019 0.327785 0.557893 O\n0.500000 0.134051 0.932136 O\n0.000000 0.865949 0.432136 O\n0.500000 0.163527 0.753498 O\n0.000000 0.836473 0.253498 O\n0.000000 0.404757 0.856326 O\n0.500000 0.595243 0.356326 O\n0.500000 0.629889 0.163905 O\n0.000000 0.370111 0.663905 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Fe",
"B",
"H",
"O"
],
"chemical_system": "B-Fe-H-O",
"density": 3.4934723783635606,
"density_atomic": 0.12121722491875966,
"volume": 1154.951370102959,
"volume_molar": 4.968056944082053,
"formula_full": "Fe12 B44 H4 O80",
"formula_reduced": "Fe3B11HO20",
"formula_anonymous": "AB3C11D20",
"energy": -1162.00419716,
"energy_per_atom": -8.300029979714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1079.97219716,
"band_gap": 0.3226000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0002324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.324000Z",
"spacegroup": 31
},
{
"id": "mp-1208924",
"created_at": "2022-09-04T14:48:29.272259Z",
"structure_string": "Ti16 S96 Cl24 O4\n1.0\n0.000000 -9.663760 -0.000000\n-28.798590 0.000000 0.000000\n0.000000 0.000000 -14.134362\nTi S Cl O\n16 96 24 4\ndirect\n0.510156 0.553401 0.724809 Ti\n0.489844 0.446599 0.275191 Ti\n0.989844 0.946599 0.224809 Ti\n0.510156 0.446599 0.775191 Ti\n0.010156 0.053401 0.775191 Ti\n0.489844 0.553401 0.224809 Ti\n0.989844 0.053401 0.275191 Ti\n0.010156 0.946599 0.724809 Ti\n0.744824 0.971532 0.845003 Ti\n0.255176 0.028468 0.154997 Ti\n0.755176 0.528468 0.345003 Ti\n0.744824 0.028468 0.654997 Ti\n0.244824 0.471532 0.654997 Ti\n0.255176 0.971532 0.345003 Ti\n0.755176 0.471532 0.154997 Ti\n0.244824 0.528468 0.845003 Ti\n0.952862 0.657873 0.828189 S\n0.047138 0.342127 0.171811 S\n0.547138 0.842127 0.328189 S\n0.952862 0.342127 0.671811 S\n0.452862 0.157873 0.671811 S\n0.047138 0.657873 0.328189 S\n0.547138 0.157873 0.171811 S\n0.452862 0.842127 0.828189 S\n0.825020 0.628444 0.928133 S\n0.174980 0.371556 0.071867 S\n0.674980 0.871556 0.428133 S\n0.825020 0.371556 0.571867 S\n0.325020 0.128444 0.571867 S\n0.174980 0.628444 0.428133 S\n0.674980 0.128444 0.071867 S\n0.325020 0.871556 0.928133 S\n0.946362 0.917746 0.879054 S\n0.053638 0.082254 0.120946 S\n0.553638 0.582254 0.379054 S\n0.946362 0.082254 0.620946 S\n0.446362 0.417746 0.620946 S\n0.053638 0.917746 0.379054 S\n0.553638 0.417746 0.120946 S\n0.446362 0.582254 0.879054 S\n0.866435 0.719191 0.781213 S\n0.133565 0.280809 0.218787 S\n0.633565 0.780809 0.281213 S\n0.866435 0.280809 0.718787 S\n0.366435 0.219191 0.718787 S\n0.133565 0.719191 0.281213 S\n0.633565 0.219191 0.218787 S\n0.366435 0.780809 0.781213 S\n0.598989 0.855360 0.560439 S\n0.401011 0.144640 0.439561 S\n0.901011 0.644640 0.060439 S\n0.598989 0.144640 0.939561 S\n0.098989 0.355360 0.939561 S\n0.401011 0.855360 0.060439 S\n0.901011 0.355360 0.439561 S\n0.098989 0.644640 0.560439 S\n0.576507 0.968066 0.718440 S\n0.423493 0.031934 0.281560 S\n0.923493 0.531934 0.218440 S\n0.576507 0.031934 0.781560 S\n0.076507 0.468066 0.781560 S\n0.423493 0.968066 0.218440 S\n0.923493 0.468066 0.281560 S\n0.076507 0.531934 0.718440 S\n0.595974 0.739165 0.585695 S\n0.404026 0.260835 0.414305 S\n0.904026 0.760835 0.085695 S\n0.595974 0.260835 0.914305 S\n0.095974 0.239165 0.914305 S\n0.404026 0.739165 0.085695 S\n0.904026 0.239165 0.414305 S\n0.095974 0.760835 0.585695 S\n0.677011 0.510973 0.818825 S\n0.322989 0.489027 0.181175 S\n0.822989 0.989027 0.318825 S\n0.677011 0.489027 0.681175 S\n0.177011 0.010973 0.681175 S\n0.322989 0.510973 0.318825 S\n0.822989 0.010973 0.181175 S\n0.177011 0.989027 0.818825 S\n0.808034 0.897284 0.777868 S\n0.191966 0.102716 0.222132 S\n0.691966 0.602716 0.277868 S\n0.808034 0.102716 0.722132 S\n0.308034 0.397284 0.722132 S\n0.191966 0.897284 0.277868 S\n0.691966 0.397284 0.222132 S\n0.308034 0.602716 0.777868 S\n0.827783 0.791901 0.965225 S\n0.172217 0.208099 0.034775 S\n0.672217 0.708099 0.465225 S\n0.827783 0.208099 0.534775 S\n0.327783 0.291901 0.534775 S\n0.172217 0.791901 0.465225 S\n0.672217 0.291901 0.034775 S\n0.327783 0.708099 0.965225 S\n0.706323 0.799009 0.612641 S\n0.293677 0.200991 0.387359 S\n0.793677 0.700991 0.112641 S\n0.706323 0.200991 0.887359 S\n0.206323 0.299009 0.887359 S\n0.293677 0.799009 0.112641 S\n0.793677 0.299009 0.387359 S\n0.206323 0.700991 0.612641 S\n0.953322 0.774306 0.852954 S\n0.046678 0.225694 0.147046 S\n0.546678 0.725694 0.352954 S\n0.953322 0.225694 0.647046 S\n0.453322 0.274306 0.647046 S\n0.046678 0.774306 0.352954 S\n0.546678 0.274306 0.147046 S\n0.453322 0.725694 0.852954 S\n0.624065 0.951456 0.972798 Cl\n0.375935 0.048544 0.027202 Cl\n0.875935 0.548544 0.472798 Cl\n0.624065 0.048544 0.527202 Cl\n0.124065 0.451456 0.527202 Cl\n0.375935 0.951456 0.472798 Cl\n0.875935 0.451456 0.027202 Cl\n0.124065 0.548544 0.972798 Cl\n0.874957 0.962447 0.571267 Cl\n0.125043 0.037553 0.428733 Cl\n0.625043 0.537553 0.071267 Cl\n0.874957 0.037553 0.928733 Cl\n0.374957 0.462447 0.928733 Cl\n0.125043 0.962447 0.071267 Cl\n0.625043 0.462447 0.428733 Cl\n0.374957 0.537553 0.571267 Cl\n0.637407 0.611341 0.666368 Cl\n0.362593 0.388659 0.333632 Cl\n0.862593 0.888659 0.166368 Cl\n0.637407 0.388659 0.833632 Cl\n0.137407 0.111341 0.833632 Cl\n0.362593 0.611341 0.166368 Cl\n0.862593 0.111341 0.333632 Cl\n0.137407 0.888659 0.666368 Cl\n0.877265 0.000000 0.750000 O\n0.122735 0.000000 0.250000 O\n0.622735 0.500000 0.250000 O\n0.377265 0.500000 0.750000 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Ti",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-O-S-Ti",
"density": 2.008951964365774,
"density_atomic": 0.035590530795786446,
"volume": 3933.630571662465,
"volume_molar": 16.920626428850454,
"formula_full": "Ti16 S96 Cl24 O4",
"formula_reduced": "Ti4S24Cl6O",
"formula_anonymous": "AB4C6D24",
"energy": -750.73656037,
"energy_per_atom": -5.362404002642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -684.96456037,
"band_gap": 1.0718,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.215000Z",
"spacegroup": 60
},
{
"id": "mp-1196647",
"created_at": "2022-09-04T14:39:09.244674Z",
"structure_string": "Nd26 Mg4 Si8 B16 O86\n1.0\n16.097783 0.000000 0.000000\n0.000000 9.322977 0.000000\n0.000000 3.328616 11.454477\nNd Mg Si B O\n26 4 8 16 86\ndirect\n0.627073 0.321410 0.637994 Nd\n0.127073 0.678590 0.362006 Nd\n0.372927 0.678590 0.362006 Nd\n0.872927 0.321410 0.637994 Nd\n0.369328 0.822048 0.644494 Nd\n0.869328 0.177952 0.355506 Nd\n0.630672 0.177952 0.355506 Nd\n0.130672 0.822048 0.644494 Nd\n0.250000 0.053717 0.361973 Nd\n0.750000 0.946283 0.638027 Nd\n0.250000 0.461423 0.651586 Nd\n0.750000 0.538577 0.348414 Nd\n0.421766 0.142219 0.800437 Nd\n0.921766 0.857781 0.199563 Nd\n0.578234 0.857781 0.199563 Nd\n0.078234 0.142219 0.800437 Nd\n0.413648 0.358868 0.217273 Nd\n0.913648 0.641132 0.782727 Nd\n0.586352 0.641132 0.782727 Nd\n0.086352 0.358868 0.217273 Nd\n0.393261 0.739387 0.003316 Nd\n0.893261 0.260613 0.996684 Nd\n0.606739 0.260613 0.996684 Nd\n0.106739 0.739387 0.003316 Nd\n0.250000 0.271830 0.012260 Nd\n0.750000 0.728170 0.987740 Nd\n0.417311 0.245719 0.508842 Mg\n0.917311 0.754281 0.491158 Mg\n0.582689 0.754281 0.491158 Mg\n0.082689 0.245719 0.508842 Mg\n0.404527 0.042233 0.114325 Si\n0.904527 0.957767 0.885675 Si\n0.595473 0.957767 0.885675 Si\n0.095473 0.042233 0.114325 Si\n0.410572 0.464711 0.879471 Si\n0.910572 0.535289 0.120529 Si\n0.589428 0.535289 0.120529 Si\n0.089428 0.464711 0.879471 Si\n0.532791 0.990553 0.610084 B\n0.032791 0.009447 0.389916 B\n0.467209 0.009447 0.389916 B\n0.967209 0.990553 0.610084 B\n0.467429 0.492356 0.610138 B\n0.967429 0.507644 0.389862 B\n0.532571 0.507644 0.389862 B\n0.032571 0.492356 0.610138 B\n0.250000 0.142128 0.621048 B\n0.750000 0.857872 0.378952 B\n0.250000 0.870055 0.858161 B\n0.750000 0.129945 0.141839 B\n0.250000 0.528325 0.182782 B\n0.750000 0.471675 0.817218 B\n0.250000 0.350886 0.404565 B\n0.750000 0.649114 0.595435 B\n0.416797 0.861121 0.173954 O\n0.916797 0.138879 0.826046 O\n0.583203 0.138879 0.826046 O\n0.083203 0.861121 0.173954 O\n0.472025 0.160497 0.380435 O\n0.972025 0.839503 0.619565 O\n0.527975 0.839503 0.619565 O\n0.027975 0.160497 0.380435 O\n0.396147 0.924734 0.426239 O\n0.896147 0.075266 0.573761 O\n0.603853 0.075266 0.573761 O\n0.103853 0.924734 0.426239 O\n0.427787 0.645004 0.820617 O\n0.927787 0.354996 0.179383 O\n0.572213 0.354996 0.179383 O\n0.072213 0.645004 0.820617 O\n0.327216 0.919795 0.810879 O\n0.827216 0.080205 0.189121 O\n0.672784 0.080205 0.189121 O\n0.172784 0.919795 0.810879 O\n0.471622 0.338553 0.629990 O\n0.971622 0.661447 0.370010 O\n0.528378 0.661447 0.370010 O\n0.028378 0.338553 0.629990 O\n0.604499 0.424201 0.420306 O\n0.104499 0.575799 0.579694 O\n0.395501 0.575799 0.579694 O\n0.895501 0.424201 0.420306 O\n0.455597 0.443599 0.383472 O\n0.955597 0.556401 0.616528 O\n0.544403 0.556401 0.616528 O\n0.044403 0.443599 0.383472 O\n0.250000 0.019197 0.576272 O\n0.750000 0.980803 0.423728 O\n0.458758 0.053380 0.633129 O\n0.958758 0.946620 0.366871 O\n0.541242 0.946620 0.366871 O\n0.041242 0.053380 0.633129 O\n0.347301 0.131985 0.188798 O\n0.847301 0.868015 0.811202 O\n0.652699 0.868015 0.811202 O\n0.152699 0.131985 0.188798 O\n0.322034 0.214183 0.639197 O\n0.822034 0.785817 0.360803 O\n0.677966 0.785817 0.360803 O\n0.177966 0.214183 0.639197 O\n0.673693 0.409596 0.804636 O\n0.173693 0.590404 0.195364 O\n0.326307 0.590404 0.195364 O\n0.826307 0.409596 0.804636 O\n0.339641 0.374567 0.824703 O\n0.839641 0.625433 0.175297 O\n0.660359 0.625433 0.175297 O\n0.160359 0.374567 0.824703 O\n0.250000 0.483545 0.434643 O\n0.750000 0.516455 0.565357 O\n0.322185 0.277038 0.389981 O\n0.822185 0.722962 0.610019 O\n0.677815 0.722962 0.610019 O\n0.177815 0.277038 0.389981 O\n0.377842 0.451334 0.012524 O\n0.877842 0.548666 0.987476 O\n0.622158 0.548666 0.987476 O\n0.122158 0.451334 0.012524 O\n0.499778 0.384797 0.871876 O\n0.999778 0.615203 0.128124 O\n0.500222 0.615203 0.128124 O\n0.000222 0.384797 0.871876 O\n0.500978 0.102789 0.099346 O\n0.000978 0.897211 0.900654 O\n0.499022 0.897211 0.900654 O\n0.999022 0.102789 0.099346 O\n0.250000 0.820333 0.320000 O\n0.750000 0.179667 0.680000 O\n0.250000 0.687833 0.687113 O\n0.750000 0.312167 0.312887 O\n0.250000 0.387762 0.166126 O\n0.750000 0.612238 0.833874 O\n0.355150 0.077061 0.988844 O\n0.855150 0.922939 0.011156 O\n0.644850 0.922939 0.011156 O\n0.144850 0.077061 0.988844 O\n0.250000 0.758197 0.963944 O\n0.750000 0.241803 0.036056 O\n0.750000 0.227647 0.546574 O\n0.250000 0.772353 0.453426 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Nd",
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-Nd-O-Si",
"density": 5.429702553759078,
"density_atomic": 0.08143893574127309,
"volume": 1719.0794394068719,
"volume_molar": 7.394670258378623,
"formula_full": "Nd26 Mg4 Si8 B16 O86",
"formula_reduced": "Nd13Mg2Si4B8O43",
"formula_anonymous": "A2B4C8D13E43",
"energy": -1169.29291509,
"energy_per_atom": -8.352092250642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.30291509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8006902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.915000Z",
"spacegroup": 11
}
]
}