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{
"id": "mp-1252808",
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"structure_string": "Al8 B24 H112 N8\n1.0\n10.903077 0.000000 -1.922016\n0.000000 11.632153 0.000000\n0.173111 0.000000 11.794752\nAl B H N\n8 24 112 8\ndirect\n0.230514 0.931031 0.370264 Al\n0.730514 0.568969 0.870264 Al\n0.769486 0.068969 0.629736 Al\n0.269486 0.431031 0.129736 Al\n0.740859 0.667275 0.418772 Al\n0.240859 0.832725 0.918772 Al\n0.259141 0.332725 0.581228 Al\n0.759141 0.167275 0.081228 Al\n0.095729 0.062677 0.307418 B\n0.595729 0.437323 0.807418 B\n0.904271 0.937323 0.692582 B\n0.404271 0.562677 0.192582 B\n0.238479 0.913192 0.557553 B\n0.738479 0.586808 0.057553 B\n0.761521 0.086808 0.442447 B\n0.261521 0.413192 0.942447 B\n0.372865 0.935124 0.258858 B\n0.872865 0.564876 0.758858 B\n0.627135 0.064876 0.741142 B\n0.127135 0.435124 0.241142 B\n0.731926 0.479539 0.433394 B\n0.231926 0.020461 0.933394 B\n0.268074 0.520461 0.566606 B\n0.768074 0.979539 0.066606 B\n0.614934 0.739501 0.532120 B\n0.114934 0.760499 0.032120 B\n0.385066 0.260499 0.467880 B\n0.885066 0.239501 0.967880 B\n0.931038 0.710526 0.391676 B\n0.431038 0.789474 0.891676 B\n0.068962 0.289474 0.608324 B\n0.568962 0.210526 0.108324 B\n0.411069 0.841688 0.236878 H\n0.911069 0.658312 0.736878 H\n0.588931 0.158312 0.763122 H\n0.088931 0.341688 0.263122 H\n0.077210 0.955913 0.295364 H\n0.577210 0.544087 0.795364 H\n0.922790 0.044087 0.704636 H\n0.422790 0.455913 0.204636 H\n0.299846 0.583334 0.136433 H\n0.799846 0.916666 0.636433 H\n0.700154 0.416666 0.863567 H\n0.200154 0.083334 0.363567 H\n0.405248 0.600812 0.287833 H\n0.905248 0.899188 0.787833 H\n0.594752 0.399188 0.712167 H\n0.094752 0.100812 0.212167 H\n0.477071 0.596964 0.134857 H\n0.977071 0.903036 0.634857 H\n0.522929 0.403036 0.865143 H\n0.022929 0.096964 0.365143 H\n0.081746 0.517998 0.279609 H\n0.581746 0.982002 0.779609 H\n0.918254 0.482002 0.720391 H\n0.418254 0.017998 0.220391 H\n0.393765 0.948310 0.365465 H\n0.893765 0.551690 0.865465 H\n0.606235 0.051690 0.634535 H\n0.106235 0.448310 0.134535 H\n0.261756 0.938197 0.219984 H\n0.761756 0.561803 0.719984 H\n0.738244 0.061803 0.780016 H\n0.238244 0.438197 0.280016 H\n0.025560 0.667180 0.437564 H\n0.525560 0.832820 0.937564 H\n0.974440 0.332820 0.562436 H\n0.474440 0.167180 0.062436 H\n0.773897 0.681544 0.089729 H\n0.273897 0.818456 0.589729 H\n0.226103 0.318456 0.910271 H\n0.726103 0.181544 0.410271 H\n0.716602 0.518677 0.128962 H\n0.216602 0.981323 0.628962 H\n0.283398 0.481323 0.871038 H\n0.783398 0.018677 0.371038 H\n0.583100 0.658285 0.465714 H\n0.083100 0.841715 0.965714 H\n0.416900 0.341715 0.534286 H\n0.916900 0.158285 0.034286 H\n0.846918 0.932339 0.024269 H\n0.346918 0.567661 0.524269 H\n0.153082 0.067661 0.975731 H\n0.653082 0.432339 0.475731 H\n0.690799 0.923268 0.102019 H\n0.190799 0.576732 0.602019 H\n0.309201 0.076732 0.897981 H\n0.809201 0.423268 0.397981 H\n0.935100 0.791527 0.328154 H\n0.435100 0.708473 0.828154 H\n0.064900 0.208473 0.671846 H\n0.564900 0.291527 0.171846 H\n0.101431 0.791207 0.127562 H\n0.601431 0.708793 0.627562 H\n0.898569 0.208793 0.872438 H\n0.398569 0.291207 0.372438 H\n0.788066 0.545045 0.509338 H\n0.288066 0.954955 0.009338 H\n0.211934 0.454955 0.490662 H\n0.711934 0.045045 0.990662 H\n0.677155 0.536392 0.349604 H\n0.177155 0.963608 0.849604 H\n0.322845 0.463608 0.650396 H\n0.822845 0.036392 0.150396 H\n0.204385 0.678043 0.341359 H\n0.704385 0.821957 0.841359 H\n0.795615 0.321957 0.658641 H\n0.295615 0.178043 0.158641 H\n0.694339 0.733585 0.210146 H\n0.194339 0.766415 0.710146 H\n0.305661 0.266415 0.789854 H\n0.805661 0.233585 0.289854 H\n0.694465 0.845158 0.295658 H\n0.194465 0.654842 0.795658 H\n0.305535 0.154842 0.704342 H\n0.805535 0.345158 0.204342 H\n0.573361 0.761237 0.272761 H\n0.073361 0.738763 0.772761 H\n0.426639 0.238763 0.727239 H\n0.926639 0.261237 0.227239 H\n0.882120 0.745304 0.474209 H\n0.382120 0.754696 0.974209 H\n0.117880 0.254696 0.525791 H\n0.617880 0.245304 0.025791 H\n0.227523 0.741454 0.040520 H\n0.727523 0.758546 0.540520 H\n0.772477 0.258546 0.959480 H\n0.272477 0.241454 0.459480 H\n0.870791 0.632015 0.337745 H\n0.370791 0.867985 0.837745 H\n0.129209 0.367985 0.662255 H\n0.629209 0.132015 0.162255 H\n0.562878 0.826470 0.495872 H\n0.062878 0.673530 0.995872 H\n0.437122 0.173530 0.504128 H\n0.937122 0.326470 0.004128 H\n0.140633 0.905267 0.489301 H\n0.640633 0.594733 0.989301 H\n0.859367 0.094733 0.510699 H\n0.359367 0.405267 0.010699 H\n0.821568 0.541852 0.012512 H\n0.321568 0.958148 0.512512 H\n0.178432 0.458148 0.987488 H\n0.678432 0.041852 0.487488 H\n0.207894 0.766712 0.345177 N\n0.707894 0.733288 0.845177 N\n0.792106 0.233288 0.654823 N\n0.292106 0.266712 0.154823 N\n0.667457 0.760774 0.285572 N\n0.167457 0.739226 0.785572 N\n0.332543 0.239226 0.714428 N\n0.832543 0.260774 0.214428 N\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Al",
"B",
"H",
"N"
],
"chemical_system": "Al-B-H-N",
"density": 0.7753320267140258,
"density_atomic": 0.10134991712909441,
"volume": 1499.7545563494646,
"volume_molar": 5.941929634070939,
"formula_full": "Al8 B24 H112 N8",
"formula_reduced": "AlB3H14N",
"formula_anonymous": "ABC3D14",
"energy": -647.4095785000001,
"energy_per_atom": -4.259273542763158,
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"energy_uncorrected": -644.5215785,
"band_gap": 1.5074999999999998,
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"is_magnetic": true,
"total_magnetization": 7.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.506000Z",
"spacegroup": 14
},
{
"id": "mp-704101",
"created_at": "2022-09-04T14:46:56.835531Z",
"structure_string": "Mn16 C60 S16 O60\n1.0\n15.693284 0.000000 0.000000\n0.000000 9.421961 0.000000\n0.000000 1.899091 18.325886\nMn C S O\n16 60 16 60\ndirect\n0.612112 0.772418 0.882738 Mn\n0.387888 0.227582 0.117262 Mn\n0.112112 0.227582 0.617262 Mn\n0.555033 0.955593 0.258068 Mn\n0.528641 0.269390 0.391085 Mn\n0.141939 0.703757 0.309564 Mn\n0.055033 0.044407 0.241932 Mn\n0.887888 0.772418 0.382738 Mn\n0.358061 0.703757 0.809564 Mn\n0.971359 0.269390 0.891085 Mn\n0.444967 0.044407 0.741932 Mn\n0.471359 0.730610 0.608915 Mn\n0.944967 0.955593 0.758068 Mn\n0.641939 0.296243 0.190436 Mn\n0.858061 0.296243 0.690436 Mn\n0.028641 0.730610 0.108915 Mn\n0.883077 0.441674 0.620887 C\n0.200126 0.788322 0.379695 C\n0.052672 0.886732 0.773694 C\n0.028184 0.431370 0.910845 C\n0.028605 0.228294 0.543419 C\n0.598600 0.572021 0.881192 C\n0.265787 0.604674 0.781574 C\n0.318320 0.224534 0.201154 C\n0.116923 0.558326 0.379113 C\n0.137095 0.647224 0.102604 C\n0.906991 0.783313 0.798998 C\n0.093009 0.216687 0.201002 C\n0.098600 0.427979 0.618808 C\n0.862905 0.352776 0.897396 C\n0.702753 0.739686 0.946972 C\n0.471395 0.228294 0.043419 C\n0.872005 0.971161 0.386654 C\n0.406991 0.216687 0.701002 C\n0.035921 0.799283 0.012235 C\n0.971395 0.771706 0.456581 C\n0.700126 0.211678 0.120305 C\n0.627995 0.971161 0.886654 C\n0.535921 0.200717 0.487765 C\n0.447328 0.886732 0.273694 C\n0.073684 0.097904 0.332808 C\n0.076065 0.174621 0.885230 C\n0.799874 0.211678 0.620305 C\n0.528184 0.568630 0.589155 C\n0.528605 0.771706 0.956581 C\n0.616923 0.441674 0.120887 C\n0.765787 0.395326 0.718426 C\n0.202753 0.260314 0.553028 C\n0.372005 0.028839 0.113346 C\n0.299874 0.788322 0.879695 C\n0.401400 0.427979 0.118808 C\n0.797247 0.739686 0.446972 C\n0.423935 0.174621 0.385230 C\n0.971816 0.568630 0.089155 C\n0.964079 0.200717 0.987765 C\n0.926316 0.902096 0.667192 C\n0.181680 0.224534 0.701154 C\n0.734213 0.395326 0.218426 C\n0.426316 0.097904 0.832808 C\n0.681680 0.775466 0.798846 C\n0.127995 0.028839 0.613346 C\n0.471816 0.431370 0.410845 C\n0.637095 0.352776 0.397396 C\n0.297247 0.260314 0.053028 C\n0.383077 0.558326 0.879113 C\n0.923935 0.825379 0.114770 C\n0.947328 0.113268 0.226306 C\n0.362905 0.647224 0.602604 C\n0.573684 0.902096 0.167192 C\n0.818320 0.775466 0.298846 C\n0.593009 0.783313 0.298998 C\n0.901400 0.572021 0.381192 C\n0.576065 0.825379 0.614770 C\n0.234213 0.604674 0.281574 C\n0.552672 0.113268 0.726306 C\n0.464079 0.799283 0.512235 C\n0.474739 0.646536 0.735543 S\n0.007465 0.816709 0.299070 S\n0.025261 0.646536 0.235543 S\n0.819399 0.092077 0.773806 S\n0.507465 0.183291 0.200930 S\n0.180601 0.907923 0.226194 S\n0.492535 0.816709 0.799070 S\n0.525261 0.353464 0.264457 S\n0.974739 0.353464 0.764457 S\n0.992535 0.183291 0.700930 S\n0.319399 0.907923 0.726194 S\n0.680601 0.092077 0.273806 S\n0.401692 0.943260 0.637372 S\n0.901692 0.056740 0.862628 S\n0.098308 0.943260 0.137372 S\n0.598308 0.056740 0.362628 S\n0.959532 0.154752 0.048538 O\n0.796020 0.401509 0.904262 O\n0.613014 0.670543 0.325596 O\n0.409920 0.132323 0.890291 O\n0.525918 0.227473 0.001521 O\n0.909920 0.867677 0.609709 O\n0.906709 0.449921 0.381989 O\n0.641099 0.883333 0.614454 O\n0.264483 0.837355 0.926744 O\n0.566580 0.469153 0.575829 O\n0.358901 0.116667 0.385546 O\n0.379350 0.840095 0.285235 O\n0.277897 0.225362 0.253305 O\n0.222103 0.225362 0.753305 O\n0.759938 0.719650 0.986217 O\n0.974082 0.227473 0.501521 O\n0.296020 0.598491 0.595738 O\n0.386986 0.329457 0.674404 O\n0.722103 0.774638 0.746695 O\n0.764483 0.162645 0.573256 O\n0.040468 0.845248 0.951462 O\n0.459532 0.845248 0.451462 O\n0.707138 0.460589 0.734858 O\n0.620650 0.159905 0.714765 O\n0.792862 0.460589 0.234858 O\n0.093291 0.550079 0.618011 O\n0.105090 0.467423 0.426083 O\n0.406709 0.550079 0.118011 O\n0.292862 0.539411 0.265142 O\n0.894910 0.532577 0.573917 O\n0.359895 0.910019 0.107069 O\n0.777897 0.774638 0.246695 O\n0.141099 0.116667 0.885546 O\n0.590080 0.867677 0.109709 O\n0.066580 0.530847 0.924171 O\n0.640105 0.089981 0.892931 O\n0.259938 0.280350 0.513783 O\n0.474082 0.772527 0.998479 O\n0.433420 0.530847 0.424171 O\n0.113014 0.329457 0.174404 O\n0.879350 0.159905 0.214765 O\n0.240062 0.280350 0.013783 O\n0.203980 0.598491 0.095738 O\n0.886986 0.670543 0.825596 O\n0.859895 0.089981 0.392931 O\n0.933420 0.469153 0.075829 O\n0.090080 0.132323 0.390291 O\n0.703980 0.401509 0.404262 O\n0.540468 0.154752 0.548538 O\n0.735517 0.162645 0.073256 O\n0.394910 0.467423 0.926083 O\n0.140105 0.910019 0.607069 O\n0.207138 0.539411 0.765142 O\n0.235517 0.837355 0.426744 O\n0.025918 0.772527 0.498479 O\n0.593291 0.449921 0.881989 O\n0.740062 0.719650 0.486217 O\n0.120650 0.840095 0.785235 O\n0.605090 0.532577 0.073917 O\n0.858901 0.883333 0.114454 O\n",
"nsites": 152,
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"elements": [
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"C",
"S",
"O"
],
"chemical_system": "C-Mn-O-S",
"density": 1.882967139007817,
"density_atomic": 0.05609491197711579,
"volume": 2709.693172564549,
"volume_molar": 10.73562743525966,
"formula_full": "Mn16 C60 S16 O60",
"formula_reduced": "Mn4C15S4O15",
"formula_anonymous": "A4B4C15D15",
"energy": -1174.21008829,
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"updated_at": "2021-11-28T01:37:46.699000Z",
"spacegroup": 14
},
{
"id": "mp-683946",
"created_at": "2022-09-04T14:47:21.843590Z",
"structure_string": "Mg76 Ir76\n1.0\n8.146734 -9.297413 0.000000\n8.146734 9.297413 0.000000\n0.000000 0.000000 16.905914\nMg Ir\n76 76\ndirect\n0.391642 0.641717 0.830451 Mg\n0.840072 0.105085 0.837427 Mg\n0.169291 0.625427 0.405425 Mg\n0.330709 0.874573 0.905425 Mg\n0.702292 0.965423 0.231150 Mg\n0.548834 0.548834 0.934222 Mg\n0.762340 0.762340 0.997375 Mg\n0.246801 0.246801 0.823652 Mg\n0.209336 0.454965 0.061269 Mg\n0.202292 0.465423 0.268850 Mg\n0.394915 0.659928 0.337427 Mg\n0.374573 0.830709 0.594575 Mg\n0.539202 0.997282 0.835041 Mg\n0.830709 0.374573 0.594575 Mg\n0.797708 0.534577 0.731150 Mg\n0.105085 0.840072 0.837427 Mg\n0.816406 0.360002 0.075135 Mg\n0.683594 0.139998 0.575135 Mg\n0.951166 0.951166 0.434222 Mg\n0.894915 0.159928 0.162573 Mg\n0.358283 0.608358 0.169549 Mg\n0.790664 0.545035 0.938731 Mg\n0.454965 0.209336 0.061269 Mg\n0.669291 0.125427 0.094575 Mg\n0.237660 0.237660 0.002625 Mg\n0.502718 0.960798 0.335041 Mg\n0.960798 0.502718 0.335041 Mg\n0.340072 0.605085 0.662573 Mg\n0.316406 0.860002 0.424865 Mg\n0.437704 0.437704 0.567542 Mg\n0.545035 0.790664 0.938731 Mg\n0.045035 0.290664 0.561269 Mg\n0.954965 0.709336 0.438731 Mg\n0.085146 0.085146 0.265325 Mg\n0.914854 0.914854 0.734675 Mg\n0.139998 0.683594 0.575135 Mg\n0.034577 0.297708 0.768850 Mg\n0.639998 0.183594 0.924865 Mg\n0.562296 0.562296 0.432458 Mg\n0.874573 0.330709 0.905425 Mg\n0.002718 0.460798 0.164959 Mg\n0.709336 0.954965 0.438731 Mg\n0.659928 0.394915 0.337427 Mg\n0.262340 0.262340 0.502625 Mg\n0.141717 0.891642 0.669549 Mg\n0.746801 0.746801 0.676348 Mg\n0.048834 0.048834 0.565778 Mg\n0.451166 0.451166 0.065778 Mg\n0.608358 0.358283 0.169549 Mg\n0.039202 0.497282 0.664959 Mg\n0.360002 0.816406 0.075135 Mg\n0.497282 0.039202 0.664959 Mg\n0.860002 0.316406 0.424865 Mg\n0.534577 0.797708 0.731150 Mg\n0.858283 0.108358 0.330451 Mg\n0.625427 0.169291 0.405425 Mg\n0.753199 0.753199 0.176348 Mg\n0.108358 0.858283 0.330451 Mg\n0.125427 0.669291 0.094575 Mg\n0.997282 0.539202 0.835041 Mg\n0.737660 0.737660 0.497375 Mg\n0.460798 0.002718 0.164959 Mg\n0.641717 0.391642 0.830451 Mg\n0.465423 0.202292 0.268850 Mg\n0.183594 0.639998 0.924865 Mg\n0.605085 0.340072 0.662573 Mg\n0.937704 0.937704 0.932458 Mg\n0.159928 0.894915 0.162573 Mg\n0.414854 0.414854 0.765325 Mg\n0.062296 0.062296 0.067542 Mg\n0.965423 0.702292 0.231150 Mg\n0.585146 0.585146 0.234675 Mg\n0.290664 0.045035 0.561269 Mg\n0.297708 0.034577 0.768850 Mg\n0.891642 0.141717 0.669549 Mg\n0.253199 0.253199 0.323652 Mg\n0.823630 0.959929 0.086998 Ir\n0.625267 0.769123 0.337759 Ir\n0.616125 0.884813 0.087583 Ir\n0.706270 0.981586 0.713998 Ir\n0.959929 0.823630 0.086998 Ir\n0.793730 0.518414 0.213998 Ir\n0.829561 0.329561 0.250000 Ir\n0.676370 0.540071 0.586998 Ir\n0.874733 0.730877 0.837759 Ir\n0.769123 0.625267 0.337759 Ir\n0.334642 0.334642 0.170025 Ir\n0.883875 0.615187 0.587583 Ir\n0.637266 0.362734 0.500000 Ir\n0.323050 0.823050 0.750000 Ir\n0.170439 0.670439 0.750000 Ir\n0.874153 0.125847 0.500000 Ir\n0.295097 0.017305 0.042170 Ir\n0.318597 0.452053 0.915856 Ir\n0.625847 0.374153 0.000000 Ir\n0.862734 0.137266 0.000000 Ir\n0.517305 0.795097 0.457830 Ir\n0.125847 0.874153 0.500000 Ir\n0.931928 0.931928 0.217999 Ir\n0.834642 0.834642 0.329975 Ir\n0.116125 0.384813 0.412417 Ir\n0.383875 0.115187 0.912417 Ir\n0.452053 0.318597 0.915856 Ir\n0.952053 0.818597 0.584144 Ir\n0.540071 0.676370 0.586998 Ir\n0.018414 0.293730 0.286002 Ir\n0.181403 0.047947 0.415856 Ir\n0.676950 0.176950 0.250000 Ir\n0.047947 0.181403 0.415856 Ir\n0.000000 0.500000 0.500000 Ir\n0.165358 0.165358 0.670025 Ir\n0.431928 0.431928 0.282001 Ir\n0.681403 0.547947 0.084144 Ir\n0.665358 0.665358 0.829975 Ir\n0.547947 0.681403 0.084144 Ir\n0.040071 0.176370 0.913002 Ir\n0.730877 0.874733 0.837759 Ir\n0.204903 0.482695 0.542170 Ir\n0.323630 0.459929 0.413002 Ir\n0.293730 0.018414 0.286002 Ir\n0.795097 0.517305 0.457830 Ir\n0.176950 0.676950 0.250000 Ir\n0.481586 0.206270 0.786002 Ir\n0.125267 0.269123 0.162241 Ir\n0.329561 0.829561 0.250000 Ir\n0.230877 0.374733 0.662241 Ir\n0.017305 0.295097 0.042170 Ir\n0.615187 0.883875 0.587583 Ir\n0.884813 0.616125 0.087583 Ir\n0.982695 0.704903 0.957830 Ir\n0.374733 0.230877 0.662241 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.115187 0.383875 0.912417 Ir\n0.981586 0.706270 0.713998 Ir\n0.384813 0.116125 0.412417 Ir\n0.482695 0.204903 0.542170 Ir\n0.068072 0.068072 0.782001 Ir\n0.206270 0.481586 0.786002 Ir\n0.459929 0.323630 0.413002 Ir\n0.704903 0.982695 0.957830 Ir\n0.818597 0.952053 0.584144 Ir\n0.137266 0.862734 0.000000 Ir\n0.362734 0.637266 0.500000 Ir\n0.518414 0.793730 0.213998 Ir\n0.500000 0.000000 0.500000 Ir\n0.176370 0.040071 0.913002 Ir\n0.374153 0.625847 0.000000 Ir\n0.670439 0.170439 0.750000 Ir\n0.823050 0.323050 0.750000 Ir\n0.568072 0.568072 0.717999 Ir\n0.269123 0.125267 0.162241 Ir\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg",
"density": 10.669655793345468,
"density_atomic": 0.05935116899943725,
"volume": 2561.0279049674864,
"volume_molar": 10.146625351317175,
"formula_full": "Mg76 Ir76",
"formula_reduced": "MgIr",
"formula_anonymous": "AB",
"energy": -843.6985895,
"energy_per_atom": -5.550648615131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -843.6985895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4383344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.519000Z",
"spacegroup": 64
},
{
"id": "mp-697317",
"created_at": "2022-09-04T14:42:16.287754Z",
"structure_string": "Rb16 Y8 Ti8 P24 O96\n1.0\n10.360345 0.000000 0.000000\n0.000000 10.380566 0.000000\n0.000000 0.032189 20.682808\nRb Y Ti P O\n16 8 8 24 96\ndirect\n0.934263 0.676397 0.713686 Rb\n0.929377 0.678164 0.215856 Rb\n0.792361 0.041892 0.853110 Rb\n0.795064 0.040052 0.352973 Rb\n0.710467 0.453519 0.602565 Rb\n0.707215 0.457837 0.102830 Rb\n0.570995 0.820983 0.964182 Rb\n0.570636 0.818238 0.465559 Rb\n0.434263 0.323603 0.286314 Rb\n0.429377 0.321836 0.784144 Rb\n0.295064 0.959948 0.647027 Rb\n0.292361 0.958108 0.146890 Rb\n0.207215 0.542163 0.897170 Rb\n0.210467 0.546481 0.397435 Rb\n0.070636 0.181762 0.534441 Rb\n0.070995 0.179017 0.035818 Rb\n0.915876 0.833052 0.042149 Y\n0.852396 0.390261 0.423097 Y\n0.585962 0.667570 0.789820 Y\n0.584769 0.667205 0.294898 Y\n0.415876 0.166948 0.957851 Y\n0.352396 0.609739 0.576903 Y\n0.084769 0.332795 0.705102 Y\n0.085962 0.332430 0.210180 Y\n0.918046 0.835507 0.542077 Ti\n0.855575 0.394798 0.927962 Ti\n0.645644 0.101386 0.679616 Ti\n0.643112 0.107244 0.175285 Ti\n0.418046 0.164493 0.457923 Ti\n0.355575 0.605202 0.072038 Ti\n0.145644 0.898614 0.320384 Ti\n0.143112 0.892756 0.824715 Ti\n0.955700 0.006637 0.687051 P\n0.953282 0.012679 0.191644 P\n0.889894 0.720350 0.385836 P\n0.882627 0.704495 0.881141 P\n0.762325 0.364438 0.772927 P\n0.756464 0.364093 0.265448 P\n0.727089 0.117151 0.524029 P\n0.739169 0.133972 0.021666 P\n0.639101 0.799487 0.630300 P\n0.614133 0.794789 0.131927 P\n0.546192 0.489715 0.941530 P\n0.532473 0.472251 0.439922 P\n0.453282 0.987321 0.808356 P\n0.455700 0.993363 0.312949 P\n0.389894 0.279650 0.614164 P\n0.382627 0.295505 0.118859 P\n0.256464 0.635907 0.734552 P\n0.262325 0.635562 0.227073 P\n0.239169 0.866028 0.978334 P\n0.227089 0.882849 0.475971 P\n0.139101 0.200513 0.369700 P\n0.114133 0.205211 0.868073 P\n0.032473 0.527749 0.560078 P\n0.046192 0.510285 0.058470 P\n0.993324 0.643791 0.074611 O\n0.992876 0.674420 0.567176 O\n0.994478 0.805588 0.352737 O\n0.000902 0.781673 0.853851 O\n0.971677 0.919651 0.625511 O\n0.979968 0.919985 0.135582 O\n0.974009 0.454753 0.997795 O\n0.945931 0.462188 0.510459 O\n0.930167 0.578710 0.381383 O\n0.915105 0.556797 0.883105 O\n0.897210 0.392412 0.747060 O\n0.895938 0.395346 0.246653 O\n0.873250 0.765486 0.457525 O\n0.849794 0.755193 0.948276 O\n0.807301 0.990664 0.515129 O\n0.831981 0.021894 0.008823 O\n0.810155 0.014020 0.707149 O\n0.805049 0.016581 0.207020 O\n0.795586 0.223570 0.486560 O\n0.795207 0.255731 0.986552 O\n0.765970 0.336204 0.847615 O\n0.747755 0.315014 0.335550 O\n0.770726 0.729630 0.834423 O\n0.761132 0.743247 0.349953 O\n0.760023 0.779715 0.585976 O\n0.726712 0.770473 0.085334 O\n0.726269 0.158225 0.597182 O\n0.733716 0.162922 0.096018 O\n0.703639 0.244495 0.736847 O\n0.704329 0.254213 0.220496 O\n0.694695 0.483681 0.957334 O\n0.673996 0.481212 0.460661 O\n0.671211 0.478072 0.759528 O\n0.670872 0.483075 0.254197 O\n0.668977 0.745450 0.697180 O\n0.647226 0.743743 0.199384 O\n0.605062 0.102009 0.995974 O\n0.587837 0.094919 0.496470 O\n0.598664 0.943886 0.633873 O\n0.582435 0.943071 0.135278 O\n0.528023 0.041886 0.748389 O\n0.532871 0.056802 0.256381 O\n0.522043 0.582259 0.884868 O\n0.510502 0.539668 0.374435 O\n0.494129 0.723011 0.103082 O\n0.527097 0.727239 0.598124 O\n0.506074 0.853431 0.824282 O\n0.507901 0.859252 0.329300 O\n0.493324 0.356209 0.925389 O\n0.492876 0.325580 0.432824 O\n0.494478 0.194412 0.647263 O\n0.500902 0.218327 0.146149 O\n0.479968 0.080015 0.864418 O\n0.471677 0.080349 0.374489 O\n0.474009 0.545247 0.002205 O\n0.445931 0.537812 0.489541 O\n0.430167 0.421290 0.618617 O\n0.415105 0.443203 0.116895 O\n0.395938 0.604654 0.753347 O\n0.397210 0.607588 0.252940 O\n0.373250 0.234514 0.542475 O\n0.349794 0.244807 0.051724 O\n0.331981 0.978106 0.991177 O\n0.307301 0.009336 0.484871 O\n0.305049 0.983419 0.792980 O\n0.310155 0.985980 0.292851 O\n0.295207 0.744269 0.013448 O\n0.295586 0.776430 0.513440 O\n0.247755 0.684986 0.664450 O\n0.265970 0.663796 0.152385 O\n0.261132 0.256753 0.650047 O\n0.270726 0.270370 0.165577 O\n0.260023 0.220285 0.414024 O\n0.226712 0.229527 0.914666 O\n0.226269 0.841775 0.402818 O\n0.233716 0.837078 0.903982 O\n0.204329 0.745787 0.779504 O\n0.203639 0.755505 0.263153 O\n0.173996 0.518788 0.539339 O\n0.194695 0.516319 0.042666 O\n0.170872 0.516925 0.745803 O\n0.171211 0.521928 0.240472 O\n0.168977 0.254550 0.302820 O\n0.147226 0.256257 0.800616 O\n0.087837 0.905081 0.503530 O\n0.105062 0.897991 0.004026 O\n0.098664 0.056114 0.366127 O\n0.082435 0.056929 0.864722 O\n0.032871 0.943198 0.743619 O\n0.028023 0.958114 0.251611 O\n0.010502 0.460332 0.625565 O\n0.022043 0.417741 0.115132 O\n0.027097 0.272761 0.401876 O\n0.994129 0.276989 0.896918 O\n0.007901 0.140748 0.670700 O\n0.006074 0.146569 0.175718 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Y",
"density": 3.5392602213103537,
"density_atomic": 0.06833431350996436,
"volume": 2224.3583375990993,
"volume_molar": 8.812762506382484,
"formula_full": "Rb16 Y8 Ti8 P24 O96",
"formula_reduced": "Rb2YTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1205.09058536,
"energy_per_atom": -7.928227535263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.13858536,
"band_gap": 2.3093000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.584000Z",
"spacegroup": 4
},
{
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{
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"structure_string": "Si8 H100 C40 N4\n1.0\n13.128778 0.000000 0.000000\n0.000000 9.084852 0.000000\n0.000000 4.542081 12.650059\nSi H C N\n8 100 40 4\ndirect\n0.918307 0.835729 0.218196 Si\n0.429143 0.904416 0.507529 Si\n0.070857 0.904416 0.007529 Si\n0.570857 0.095584 0.492471 Si\n0.929143 0.095584 0.992471 Si\n0.581693 0.835729 0.718196 Si\n0.081693 0.164271 0.781804 Si\n0.418307 0.164271 0.281804 Si\n0.156292 0.315292 0.934560 H\n0.609673 0.860165 0.940295 H\n0.390327 0.139835 0.059705 H\n0.509978 0.706464 0.440939 H\n0.490022 0.293536 0.559061 H\n0.759103 0.068302 0.510650 H\n0.918304 0.941069 0.771666 H\n0.811480 0.584334 0.404010 H\n0.843708 0.684708 0.065440 H\n0.787292 0.976296 0.921917 H\n0.738477 0.482652 0.337453 H\n0.244664 0.457798 0.858702 H\n0.725996 0.183546 0.380133 H\n0.009978 0.293536 0.059061 H\n0.517301 0.522875 0.690063 H\n0.343708 0.315292 0.434560 H\n0.990206 0.209042 0.500055 H\n0.761523 0.482652 0.837453 H\n0.912888 0.381094 0.965325 H\n0.982699 0.522875 0.190063 H\n0.274004 0.816454 0.619867 H\n0.472440 0.517392 0.171047 H\n0.081696 0.058931 0.228334 H\n0.155425 0.750521 0.401322 H\n0.412888 0.618906 0.534675 H\n0.238477 0.517348 0.162547 H\n0.930000 0.664983 0.459051 H\n0.405360 0.024897 0.865839 H\n0.266540 0.256107 0.880120 H\n0.255336 0.457798 0.358702 H\n0.009794 0.790958 0.499945 H\n0.669503 0.936617 0.728012 H\n0.349770 0.784613 0.763490 H\n0.109673 0.139835 0.559705 H\n0.430000 0.335017 0.040949 H\n0.879385 0.265459 0.095732 H\n0.744664 0.542202 0.641298 H\n0.023825 0.909320 0.697774 H\n0.225996 0.816454 0.119867 H\n0.905360 0.975103 0.634161 H\n0.849770 0.215387 0.736510 H\n0.972440 0.482608 0.328953 H\n0.830497 0.936617 0.228012 H\n0.233460 0.256107 0.380120 H\n0.844575 0.249479 0.598678 H\n0.490206 0.790958 0.999945 H\n0.330497 0.063383 0.271988 H\n0.656292 0.684708 0.565440 H\n0.740897 0.068302 0.010650 H\n0.888114 0.391714 0.264106 H\n0.412785 0.619214 0.853554 H\n0.890327 0.860165 0.440295 H\n0.587112 0.381094 0.465325 H\n0.418304 0.058931 0.728334 H\n0.111886 0.608286 0.735894 H\n0.655425 0.249479 0.098678 H\n0.650230 0.215387 0.236510 H\n0.714507 0.683859 0.314091 H\n0.570000 0.664983 0.959051 H\n0.087112 0.618906 0.034675 H\n0.581696 0.941069 0.271666 H\n0.785493 0.683859 0.814091 H\n0.287292 0.023704 0.578083 H\n0.774004 0.183546 0.880133 H\n0.285493 0.316141 0.685909 H\n0.527560 0.482608 0.828953 H\n0.087215 0.619214 0.353554 H\n0.017301 0.477125 0.809937 H\n0.169503 0.063383 0.771988 H\n0.311480 0.415666 0.095990 H\n0.259103 0.931698 0.989350 H\n0.240897 0.931698 0.489350 H\n0.733460 0.743893 0.119880 H\n0.976175 0.090680 0.302226 H\n0.990022 0.706464 0.940939 H\n0.388114 0.608286 0.235894 H\n0.912785 0.380786 0.646446 H\n0.150230 0.784613 0.263490 H\n0.688520 0.584334 0.904010 H\n0.094640 0.024897 0.365839 H\n0.379385 0.734541 0.404268 H\n0.523825 0.090680 0.802226 H\n0.188520 0.415666 0.595990 H\n0.509794 0.209042 0.000055 H\n0.755336 0.542202 0.141298 H\n0.712708 0.976296 0.421917 H\n0.594640 0.975103 0.134161 H\n0.212708 0.023704 0.078083 H\n0.611886 0.391714 0.764106 H\n0.476175 0.909320 0.197774 H\n0.587215 0.380786 0.146446 H\n0.482699 0.477125 0.309937 H\n0.620615 0.265459 0.595732 H\n0.344575 0.750521 0.901322 H\n0.027560 0.517392 0.671047 H\n0.214507 0.316141 0.185909 H\n0.261523 0.517348 0.662547 H\n0.070000 0.335017 0.540949 H\n0.120615 0.734541 0.904268 H\n0.766540 0.743893 0.619880 H\n0.605811 0.256876 0.162955 C\n0.043811 0.213455 0.562177 C\n0.041953 0.014282 0.304756 C\n0.775261 0.595723 0.328117 C\n0.541953 0.985718 0.195244 C\n0.724739 0.595723 0.828117 C\n0.566050 0.275407 0.531497 C\n0.933950 0.275407 0.031497 C\n0.490173 0.842542 0.829674 C\n0.204156 0.921127 0.053319 C\n0.456189 0.213455 0.062177 C\n0.647518 0.636589 0.736255 C\n0.894189 0.256876 0.662955 C\n0.352482 0.363411 0.263745 C\n0.852482 0.636589 0.236255 C\n0.958047 0.985718 0.695244 C\n0.458047 0.014282 0.804756 C\n0.105811 0.743124 0.337045 C\n0.509827 0.157458 0.170326 C\n0.928560 0.501519 0.255958 C\n0.571440 0.501519 0.755958 C\n0.956189 0.786545 0.437823 C\n0.428560 0.498481 0.244042 C\n0.207153 0.346411 0.865428 C\n0.224739 0.404277 0.671883 C\n0.433950 0.724593 0.468503 C\n0.990173 0.157458 0.670326 C\n0.147518 0.363411 0.763745 C\n0.295844 0.921127 0.553319 C\n0.795844 0.078873 0.946681 C\n0.704156 0.078873 0.446681 C\n0.543811 0.786545 0.937823 C\n0.707153 0.653589 0.634572 C\n0.394189 0.743124 0.837045 C\n0.066050 0.724593 0.968503 C\n0.071440 0.498481 0.744042 C\n0.275261 0.404277 0.171883 C\n0.009827 0.842542 0.329674 C\n0.792847 0.653589 0.134572 C\n0.292847 0.346411 0.365428 C\n0.027999 0.076930 0.907765 N\n0.527999 0.923070 0.592235 N\n0.472001 0.076930 0.407765 N\n0.972001 0.923070 0.092235 N\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si",
"density": 0.9486102055653841,
"density_atomic": 0.10074160727051354,
"volume": 1508.8105512536276,
"volume_molar": 5.977808894620092,
"formula_full": "Si8 H100 C40 N4",
"formula_reduced": "Si2H25C10N",
"formula_anonymous": "AB2C10D25",
"energy": -818.02255055,
"energy_per_atom": -5.38172730625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -816.57855055,
"band_gap": 4.3908,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.291000Z",
"spacegroup": 14
},
{
"id": "mp-1247696",
"created_at": "2022-09-04T14:47:10.943621Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O88\n1.0\n11.004856 -0.025899 -0.104062\n-0.035701 15.737155 0.007808\n-0.102316 0.005687 10.952611\nSr Ca Ti Mn O\n4 28 12 20 88\ndirect\n0.989060 0.118800 0.510585 Sr\n0.502164 0.390197 0.998906 Sr\n0.243817 0.392530 0.252072 Sr\n0.226222 0.118241 0.231614 Sr\n0.987005 0.114400 0.011280 Ca\n0.008755 0.626058 0.504091 Ca\n0.003467 0.625998 0.989118 Ca\n0.546693 0.124974 0.482735 Ca\n0.548671 0.124020 0.982322 Ca\n0.524712 0.624818 0.501704 Ca\n0.530157 0.624817 0.999817 Ca\n0.493353 0.394688 0.507729 Ca\n0.502434 0.855091 0.997489 Ca\n0.497925 0.854448 0.497437 Ca\n0.966703 0.391320 0.997290 Ca\n0.961378 0.389536 0.503364 Ca\n0.966300 0.864661 0.007005 Ca\n0.965449 0.865678 0.509767 Ca\n0.235616 0.399268 0.741768 Ca\n0.232010 0.857375 0.259259 Ca\n0.228581 0.861463 0.753946 Ca\n0.736063 0.395273 0.254095 Ca\n0.731017 0.392455 0.752437 Ca\n0.728696 0.859081 0.246768 Ca\n0.729372 0.859356 0.746619 Ca\n0.226853 0.113061 0.739309 Ca\n0.276478 0.628884 0.269977 Ca\n0.269720 0.628599 0.751293 Ca\n0.771393 0.117773 0.247579 Ca\n0.777770 0.122942 0.755073 Ca\n0.756779 0.623869 0.251409 Ca\n0.768123 0.624314 0.755468 Ca\n0.986108 0.985533 0.261211 Ti\n0.986605 0.989666 0.760029 Ti\n0.999781 0.503741 0.251161 Ti\n0.232537 0.983863 0.011253 Ti\n0.231867 0.989834 0.515961 Ti\n0.248691 0.516961 0.007907 Ti\n0.266197 0.238129 0.934612 Ti\n0.268602 0.234928 0.455256 Ti\n0.251904 0.746786 0.005328 Ti\n0.977214 0.257331 0.267916 Ti\n0.995448 0.257989 0.771097 Ti\n0.999862 0.743012 0.250619 Ti\n0.001425 0.503149 0.748414 Mn\n0.505991 0.988977 0.229985 Mn\n0.506792 0.988575 0.733813 Mn\n0.499072 0.505688 0.253536 Mn\n0.495724 0.506507 0.750300 Mn\n0.247029 0.511888 0.505157 Mn\n0.744169 0.995490 0.991456 Mn\n0.739129 0.995210 0.492140 Mn\n0.750841 0.503445 0.000957 Mn\n0.747049 0.504094 0.504288 Mn\n0.250078 0.750344 0.506948 Mn\n0.751484 0.252137 0.002739 Mn\n0.742307 0.253327 0.505091 Mn\n0.751921 0.747064 0.998582 Mn\n0.749989 0.746435 0.500642 Mn\n0.001260 0.748130 0.749899 Mn\n0.518261 0.257829 0.255849 Mn\n0.514860 0.255998 0.748957 Mn\n0.499861 0.746392 0.254107 Mn\n0.499673 0.745741 0.753083 Mn\n0.110163 0.777891 0.110492 O\n0.108390 0.777630 0.607105 O\n0.566948 0.248851 0.094919 O\n0.579101 0.258598 0.580751 O\n0.611059 0.761743 0.113016 O\n0.612764 0.761817 0.609956 O\n0.396335 0.195553 0.361368 O\n0.397159 0.185291 0.857272 O\n0.396173 0.728891 0.402437 O\n0.391211 0.727419 0.907598 O\n0.899488 0.243575 0.407899 O\n0.929702 0.240538 0.917276 O\n0.897365 0.730280 0.389515 O\n0.895618 0.733598 0.892767 O\n0.155743 0.249281 0.331588 O\n0.177896 0.253778 0.789987 O\n0.148658 0.737247 0.354711 O\n0.148117 0.734038 0.859493 O\n0.653765 0.219949 0.341987 O\n0.662242 0.227496 0.851149 O\n0.644231 0.726504 0.357133 O\n0.645163 0.725994 0.861118 O\n0.355956 0.766914 0.149996 O\n0.352669 0.769894 0.647955 O\n0.854877 0.276859 0.153140 O\n0.875795 0.271000 0.652869 O\n0.862328 0.770771 0.142487 O\n0.861259 0.771228 0.642437 O\n0.360529 0.493350 0.139669 O\n0.350559 0.494760 0.644046 O\n0.359512 0.017942 0.120092 O\n0.351733 0.012857 0.641058 O\n0.864526 0.482346 0.138512 O\n0.859987 0.479110 0.642455 O\n0.859203 0.976929 0.145517 O\n0.857819 0.979784 0.647410 O\n0.144842 0.016413 0.369635 O\n0.157914 0.013584 0.866077 O\n0.143668 0.519126 0.355998 O\n0.145756 0.518803 0.857640 O\n0.632523 0.029770 0.346209 O\n0.638905 0.028925 0.844760 O\n0.641000 0.521380 0.362026 O\n0.640892 0.519947 0.862729 O\n0.386070 0.516026 0.400307 O\n0.382922 0.519638 0.899738 O\n0.884842 0.012667 0.389840 O\n0.891742 0.013558 0.895164 O\n0.894249 0.515980 0.385776 O\n0.895929 0.516031 0.888442 O\n0.112271 0.474871 0.103741 O\n0.105794 0.477191 0.602637 O\n0.107978 0.978306 0.117016 O\n0.106131 0.974212 0.615780 O\n0.618788 0.492082 0.119873 O\n0.610894 0.490293 0.613102 O\n0.600291 0.985050 0.079374 O\n0.593753 0.984954 0.578763 O\n0.010033 0.376902 0.283461 O\n0.018747 0.376858 0.788148 O\n0.008543 0.874543 0.296454 O\n0.012442 0.877955 0.798165 O\n0.494877 0.379659 0.280895 O\n0.491726 0.381652 0.768976 O\n0.506813 0.868364 0.284030 O\n0.507025 0.867406 0.786078 O\n0.487774 0.626385 0.215006 O\n0.485359 0.626799 0.714350 O\n0.994261 0.135019 0.224155 O\n0.006049 0.126320 0.735218 O\n0.996266 0.625722 0.209872 O\n0.992619 0.622899 0.715842 O\n0.194036 0.156336 0.022724 O\n0.219186 0.141575 0.539079 O\n0.226053 0.628816 0.048945 O\n0.227167 0.633645 0.538729 O\n0.758195 0.125677 0.036046 O\n0.749583 0.129819 0.541916 O\n0.756036 0.624733 0.037027 O\n0.752457 0.624539 0.539290 O\n0.292872 0.335359 0.528028 O\n0.284198 0.338644 0.009132 O\n0.280650 0.884634 0.467805 O\n0.277175 0.877353 0.969160 O\n0.746855 0.377531 0.468140 O\n0.749059 0.377334 0.965443 O\n0.749645 0.869025 0.461739 O\n0.749098 0.871519 0.960477 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.986881316198153,
"density_atomic": 0.08014125231484685,
"volume": 1896.6511703965562,
"volume_molar": 7.514408105754478,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O88",
"formula_reduced": "SrCa7Ti3Mn5O22",
"formula_anonymous": "AB3C5D7E22",
"energy": -1219.09921944,
"energy_per_atom": -8.020389601578948,
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"formation_energy": null,
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"energy_uncorrected": -1125.28321944,
"band_gap": 0.0579,
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"is_magnetic": true,
"total_magnetization": 75.9999786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.080000Z",
"spacegroup": 1
},
{
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}