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{
"id": "mp-766120",
"created_at": "2022-09-04T14:46:03.425893Z",
"structure_string": "Li18 V6 Si12 O42\n1.0\n13.083433 0.000000 0.000000\n0.000000 8.629374 0.000000\n0.000000 4.302941 7.495263\nLi V Si O\n18 6 12 42\ndirect\n0.896503 0.978470 0.688909 Li\n0.566649 0.978794 0.690062 Li\n0.218133 0.669073 0.665026 Li\n0.734302 0.668529 0.665929 Li\n0.462805 0.002270 0.997570 Li\n0.962805 0.997730 0.002430 Li\n0.565504 0.691901 0.331292 Li\n0.898588 0.691510 0.332704 Li\n0.897889 0.336324 0.973140 Li\n0.566075 0.333800 0.974083 Li\n0.066075 0.666200 0.025917 Li\n0.397889 0.663676 0.026860 Li\n0.398588 0.308490 0.667296 Li\n0.065504 0.308099 0.668708 Li\n0.234302 0.331471 0.334071 Li\n0.718133 0.330927 0.334974 Li\n0.066649 0.021206 0.309938 Li\n0.396503 0.021530 0.311091 Li\n0.231293 0.997799 0.997868 V\n0.731293 0.002201 0.002132 V\n0.509466 0.668473 0.665497 V\n0.955944 0.668605 0.665300 V\n0.455944 0.331395 0.334700 V\n0.009466 0.331527 0.334503 V\n0.345219 0.976633 0.672238 Si\n0.120139 0.979486 0.671152 Si\n0.120745 0.674376 0.348872 Si\n0.345196 0.675713 0.350751 Si\n0.120746 0.351371 0.974476 Si\n0.344707 0.352820 0.971681 Si\n0.844707 0.647180 0.028319 Si\n0.620746 0.648629 0.025524 Si\n0.845196 0.324287 0.649249 Si\n0.620745 0.325624 0.651128 Si\n0.620139 0.020514 0.328848 Si\n0.845219 0.023367 0.327762 Si\n0.841575 0.869049 0.928994 O\n0.626277 0.869688 0.925026 O\n0.232398 0.874500 0.693489 O\n0.036871 0.814864 0.754405 O\n0.429237 0.814194 0.756338 O\n0.605412 0.883212 0.537726 O\n0.859978 0.883209 0.535745 O\n0.842728 0.931663 0.201939 O\n0.859638 0.583791 0.879258 O\n0.625436 0.927069 0.205354 O\n0.605048 0.581913 0.879780 O\n0.036821 0.757892 0.429708 O\n0.429532 0.759421 0.429573 O\n0.232630 0.696397 0.432293 O\n0.342563 0.798605 0.133264 O\n0.232561 0.436655 0.869639 O\n0.126048 0.795227 0.132249 O\n0.429506 0.431796 0.810232 O\n0.036655 0.432977 0.811235 O\n0.605108 0.540099 0.578877 O\n0.860515 0.538943 0.579879 O\n0.360515 0.461057 0.420121 O\n0.105108 0.459901 0.421123 O\n0.536655 0.567023 0.188765 O\n0.929506 0.568204 0.189768 O\n0.626048 0.204773 0.867751 O\n0.732561 0.563345 0.130361 O\n0.842563 0.201395 0.866736 O\n0.732630 0.303603 0.567707 O\n0.929532 0.240579 0.570427 O\n0.536821 0.242108 0.570292 O\n0.105048 0.418087 0.120220 O\n0.125436 0.072931 0.794646 O\n0.359638 0.416209 0.120742 O\n0.342728 0.068337 0.798061 O\n0.359978 0.116791 0.464255 O\n0.105412 0.116788 0.462274 O\n0.929237 0.185806 0.243662 O\n0.536871 0.185136 0.245595 O\n0.732398 0.125500 0.306511 O\n0.126277 0.130312 0.074974 O\n0.341575 0.130951 0.071006 O\n",
"nsites": 78,
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"elements": [
"Li",
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],
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"density": 2.8248758902850253,
"density_atomic": 0.09217363603963862,
"volume": 846.2289582072758,
"volume_molar": 6.533474232708169,
"formula_full": "Li18 V6 Si12 O42",
"formula_reduced": "Li3VSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -583.49056849,
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"updated_at": "2021-11-28T01:37:19.733000Z",
"spacegroup": 4
},
{
"id": "mp-773055",
"created_at": "2022-09-04T14:46:03.489019Z",
"structure_string": "Li6 Mg6 Ti12 O32\n1.0\n8.476324 0.000000 0.000000\n0.000000 8.473630 0.000000\n0.000000 0.000103 8.474385\nLi Mg Ti O\n6 6 12 32\ndirect\n0.375185 0.125414 0.875786 Li\n0.875185 0.874586 0.124214 Li\n0.497996 0.748069 0.001805 Li\n0.624720 0.625140 0.625303 Li\n0.124720 0.374860 0.374697 Li\n0.997996 0.251931 0.998195 Li\n0.501678 0.248093 0.498167 Mg\n0.752490 0.001553 0.749898 Mg\n0.252490 0.998447 0.250102 Mg\n0.001678 0.751907 0.501833 Mg\n0.248589 0.502465 0.753993 Mg\n0.748589 0.497535 0.246007 Mg\n0.130320 0.131546 0.629534 Ti\n0.882138 0.127397 0.363860 Ti\n0.625947 0.116750 0.116198 Ti\n0.125947 0.883250 0.883802 Ti\n0.382138 0.872603 0.636140 Ti\n0.630320 0.868454 0.370466 Ti\n0.866343 0.628242 0.878033 Ti\n0.122623 0.619930 0.128666 Ti\n0.374749 0.619478 0.376297 Ti\n0.874749 0.380522 0.623703 Ti\n0.622623 0.380070 0.871334 Ti\n0.366343 0.371758 0.121967 Ti\n0.390432 0.142612 0.128432 O\n0.887442 0.137045 0.612584 O\n0.626851 0.138364 0.892572 O\n0.858003 0.126305 0.144341 O\n0.107235 0.121165 0.389349 O\n0.357566 0.110684 0.621803 O\n0.637625 0.113166 0.363559 O\n0.123195 0.105873 0.857589 O\n0.623195 0.894127 0.142411 O\n0.137625 0.886834 0.636441 O\n0.857566 0.889316 0.378197 O\n0.607235 0.878835 0.610651 O\n0.358003 0.873695 0.855659 O\n0.126851 0.861636 0.107428 O\n0.387442 0.862955 0.387416 O\n0.890432 0.857388 0.871568 O\n0.612364 0.641547 0.373436 O\n0.112777 0.638389 0.887619 O\n0.371914 0.639910 0.607866 O\n0.138074 0.627689 0.358306 O\n0.891726 0.623940 0.111046 O\n0.642944 0.609472 0.876080 O\n0.361800 0.610989 0.139425 O\n0.877274 0.608030 0.638056 O\n0.377274 0.391970 0.361944 O\n0.861800 0.389011 0.860575 O\n0.142944 0.390528 0.123920 O\n0.391726 0.376060 0.888954 O\n0.638074 0.372311 0.641694 O\n0.871914 0.360090 0.392134 O\n0.612777 0.361611 0.112381 O\n0.112364 0.358453 0.626564 O\n",
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],
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"volume": 608.6746800051152,
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"formula_full": "Li6 Mg6 Ti12 O32",
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"updated_at": "2021-11-28T01:37:15.151000Z",
"spacegroup": 4
},
{
"id": "mp-1212028",
"created_at": "2022-09-04T14:46:03.693439Z",
"structure_string": "La4 H4 Se8 O28\n1.0\n0.000000 -7.488982 0.000000\n-8.584173 0.000000 2.184455\n-0.077318 0.000000 -9.747861\nLa H Se O\n4 4 8 28\ndirect\n0.609867 0.726606 0.709552 La\n0.109867 0.273394 0.290448 La\n0.785012 0.269913 0.727644 La\n0.285012 0.730087 0.272356 La\n0.640466 0.944837 0.219274 H\n0.140466 0.055163 0.780726 H\n0.442982 0.244516 0.986216 H\n0.942982 0.755484 0.013784 H\n0.614033 0.437813 0.399188 Se\n0.114033 0.562187 0.600812 Se\n0.175447 0.482112 0.979339 Se\n0.675447 0.517888 0.020661 Se\n0.948017 0.989691 0.954410 Se\n0.448017 0.010309 0.045590 Se\n0.815887 0.942912 0.407281 Se\n0.315887 0.057088 0.592719 Se\n0.750993 0.928031 0.564895 O\n0.250993 0.071969 0.435105 O\n0.961278 0.817083 0.321793 O\n0.461278 0.182917 0.678207 O\n0.784420 0.025907 0.843744 O\n0.284420 0.974093 0.156256 O\n0.659886 0.544535 0.846958 O\n0.159886 0.455465 0.153042 O\n0.951675 0.683440 0.672606 O\n0.451675 0.316560 0.327394 O\n0.619974 0.324184 0.964744 O\n0.119974 0.675816 0.035256 O\n0.424518 0.873140 0.892719 O\n0.924518 0.126860 0.107281 O\n0.653601 0.429281 0.568494 O\n0.153601 0.570719 0.431506 O\n0.986107 0.392666 0.897268 O\n0.486107 0.607334 0.102732 O\n0.299150 0.592089 0.696296 O\n0.799150 0.407911 0.303704 O\n0.614438 0.908088 0.305078 O\n0.114438 0.091912 0.694922 O\n0.548947 0.625714 0.425240 O\n0.048947 0.374286 0.574760 O\n0.363051 0.871559 0.580021 O\n0.863051 0.128441 0.419979 O\n0.838453 0.827084 0.999270 O\n0.338453 0.172916 0.000730 O\n",
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],
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"volume": 627.9228540334583,
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"formula_full": "La4 H4 Se8 O28",
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"updated_at": "2021-11-28T01:37:18.959000Z",
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{
"id": "mp-15201",
"created_at": "2022-09-04T14:46:05.177318Z",
"structure_string": "Pr8 Ti8 O28\n1.0\n5.560150 0.000000 0.000000\n0.000000 7.744196 0.000000\n0.000000 1.958561 13.153759\nPr Ti O\n8 8 28\ndirect\n0.635940 0.145922 0.428795 Pr\n0.135940 0.854078 0.571205 Pr\n0.705668 0.649753 0.381620 Pr\n0.205668 0.350247 0.618380 Pr\n0.238136 0.229851 0.088180 Pr\n0.738136 0.770149 0.911820 Pr\n0.249529 0.718610 0.121453 Pr\n0.749529 0.281390 0.878547 Pr\n0.196112 0.415936 0.325863 Ti\n0.696112 0.584064 0.674137 Ti\n0.204890 0.929756 0.320281 Ti\n0.704890 0.070244 0.679719 Ti\n0.735155 0.471872 0.123211 Ti\n0.235155 0.528128 0.876789 Ti\n0.733113 0.968308 0.120561 Ti\n0.233113 0.031692 0.879439 Ti\n0.297730 0.173759 0.306258 O\n0.797730 0.826241 0.693742 O\n0.143504 0.672192 0.306351 O\n0.643504 0.327808 0.693649 O\n0.405296 0.409651 0.440609 O\n0.905296 0.590349 0.559391 O\n0.421900 0.870199 0.427840 O\n0.921900 0.129801 0.572160 O\n0.915066 0.373659 0.388140 O\n0.415066 0.626341 0.611860 O\n0.938948 0.922545 0.405287 O\n0.438948 0.077455 0.594713 O\n0.055528 0.432190 0.181446 O\n0.555528 0.567810 0.818554 O\n0.052018 0.977677 0.183148 O\n0.552018 0.022323 0.816852 O\n0.183635 0.777502 0.889885 O\n0.683635 0.222498 0.110115 O\n0.326686 0.272997 0.907430 O\n0.826686 0.727003 0.092570 O\n0.980324 0.043839 0.979688 O\n0.480324 0.956161 0.020312 O\n0.980891 0.467051 0.977619 O\n0.480891 0.532949 0.022381 O\n0.040016 0.116131 0.772307 O\n0.540016 0.883869 0.227693 O\n0.044513 0.497067 0.769324 O\n0.544513 0.502933 0.230676 O\n",
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{
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"created_at": "2022-09-04T14:46:05.164917Z",
"structure_string": "Mn2 H24 C8 N20\n1.0\n12.689879 0.000000 0.000000\n0.000000 6.145234 0.000000\n0.000000 0.024245 6.251084\nMn H C N\n2 24 8 20\ndirect\n0.752978 0.000813 0.996835 Mn\n0.252978 0.999187 0.003165 Mn\n0.411769 0.326863 0.656481 H\n0.422093 0.788835 0.595481 H\n0.922093 0.211165 0.404519 H\n0.480774 0.476613 0.125118 H\n0.080895 0.325865 0.807548 H\n0.562904 0.826611 0.562953 H\n0.666835 0.518806 0.468123 H\n0.106045 0.722263 0.638471 H\n0.414446 0.248584 0.377471 H\n0.839393 0.518592 0.540589 H\n0.513463 0.648427 0.766999 H\n0.911769 0.673137 0.343519 H\n0.166835 0.481194 0.531877 H\n0.942489 0.258431 0.782068 H\n0.914446 0.751416 0.622529 H\n0.442489 0.741569 0.217932 H\n0.980774 0.523387 0.874882 H\n0.339393 0.481408 0.459411 H\n0.101175 0.669421 0.353404 H\n0.062904 0.173389 0.437047 H\n0.013463 0.351573 0.233001 H\n0.580895 0.674135 0.192452 H\n0.601175 0.330579 0.646596 H\n0.606045 0.277737 0.361529 H\n0.001808 0.387281 0.770628 C\n0.101943 0.597437 0.513892 C\n0.410187 0.384360 0.490418 C\n0.601943 0.402563 0.486108 C\n0.501808 0.612719 0.229372 C\n0.999903 0.286872 0.393659 C\n0.499903 0.713128 0.606341 C\n0.910187 0.615640 0.509582 C\n0.229512 0.322253 0.052275 N\n0.909998 0.921133 0.018573 N\n0.003557 0.935017 0.025984 N\n0.271204 0.941919 0.323782 N\n0.253425 0.503111 0.000790 N\n0.752429 0.003120 0.497738 N\n0.776915 0.316862 0.053482 N\n0.734255 0.947990 0.318247 N\n0.097236 0.930353 0.040935 N\n0.753425 0.496889 0.999210 N\n0.503557 0.064983 0.974016 N\n0.409998 0.078867 0.981427 N\n0.502969 0.527965 0.453414 N\n0.597236 0.069647 0.959065 N\n0.729512 0.677747 0.947725 N\n0.276915 0.683138 0.946518 N\n0.771204 0.058081 0.676218 N\n0.234255 0.052010 0.681753 N\n0.252429 0.996880 0.502262 N\n0.002969 0.472035 0.546586 N\n",
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{
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"structure_string": "Ho8 Zr8 O28\n1.0\n5.515410 0.000000 0.000000\n0.000000 7.859967 0.000000\n0.000000 2.025902 13.639179\nHo Zr O\n8 8 28\ndirect\n0.330211 0.862600 0.559023 Ho\n0.778638 0.763461 0.926876 Ho\n0.242204 0.713238 0.134116 Ho\n0.758152 0.638038 0.399078 Ho\n0.258152 0.361962 0.600922 Ho\n0.742204 0.286762 0.865884 Ho\n0.278638 0.236539 0.073124 Ho\n0.830211 0.137400 0.440977 Ho\n0.266170 0.925486 0.319631 Zr\n0.762898 0.972582 0.118102 Zr\n0.777510 0.589499 0.673169 Zr\n0.264305 0.531792 0.875890 Zr\n0.764305 0.468208 0.124110 Zr\n0.277510 0.410501 0.326831 Zr\n0.262898 0.027418 0.881898 Zr\n0.766170 0.074514 0.680369 Zr\n0.554660 0.921941 0.417561 O\n0.417546 0.003244 0.173508 O\n0.633175 0.830018 0.675546 O\n0.385632 0.778159 0.883692 O\n0.044700 0.847724 0.435275 O\n0.051292 0.923337 0.021930 O\n0.966597 0.860011 0.229961 O\n0.112094 0.634590 0.620541 O\n0.912927 0.584499 0.827292 O\n0.631485 0.728870 0.082785 O\n0.406268 0.676236 0.298433 O\n0.575185 0.579842 0.546632 O\n0.546864 0.437372 0.976947 O\n0.473978 0.473352 0.766496 O\n0.973978 0.526648 0.233504 O\n0.046864 0.562628 0.023053 O\n0.075185 0.420158 0.453368 O\n0.906268 0.323764 0.701567 O\n0.131485 0.271130 0.917215 O\n0.412927 0.415501 0.172708 O\n0.612094 0.365410 0.379459 O\n0.466597 0.139989 0.770039 O\n0.551292 0.076663 0.978070 O\n0.544700 0.152276 0.564725 O\n0.885632 0.221841 0.116308 O\n0.133175 0.169982 0.324454 O\n0.917546 0.996756 0.826492 O\n0.054660 0.078059 0.582439 O\n",
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"structure_string": "Ag2 W2 C18 S8 N6\n1.0\n7.289594 0.000000 0.000000\n0.000000 6.484736 0.000000\n0.000000 1.476220 20.369437\nAg W C S N\n2 2 18 8 6\ndirect\n0.714648 0.493696 0.686046 Ag\n0.214648 0.506304 0.313954 Ag\n0.715634 0.238906 0.809451 W\n0.215634 0.761094 0.190549 W\n0.712039 0.655723 0.595256 C\n0.212039 0.344277 0.404744 C\n0.132554 0.983873 0.939515 C\n0.632554 0.016127 0.060485 C\n0.066942 0.780766 0.925977 C\n0.566942 0.219234 0.074023 C\n0.392384 0.824491 0.875585 C\n0.892384 0.175509 0.124415 C\n0.534069 0.840516 0.841830 C\n0.034069 0.159484 0.158170 C\n0.166782 0.877434 0.547233 C\n0.666782 0.122566 0.452767 C\n0.211084 0.972443 0.653441 C\n0.711084 0.027557 0.346559 C\n0.391895 0.056287 0.627909 C\n0.891895 0.943713 0.372091 C\n0.088865 0.992184 0.599282 C\n0.588865 0.007816 0.400718 C\n0.967119 0.349928 0.759194 S\n0.467119 0.650072 0.240806 S\n0.465634 0.376872 0.763512 S\n0.965634 0.623128 0.236488 S\n0.729171 0.313006 0.909960 S\n0.229171 0.686994 0.090040 S\n0.723683 0.871513 0.799111 S\n0.223683 0.128487 0.200889 S\n0.699981 0.739242 0.542531 N\n0.199981 0.260758 0.457469 N\n0.239181 0.847389 0.905750 N\n0.739181 0.152611 0.094250 N\n0.314305 0.963010 0.578110 N\n0.814305 0.036990 0.421890 N\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ag",
"W",
"C",
"S",
"N"
],
"chemical_system": "Ag-C-N-S-W",
"density": 1.9662726396950376,
"density_atomic": 0.03738762124633819,
"volume": 962.8855433942833,
"volume_molar": 16.107311883581843,
"formula_full": "Ag2 W2 C18 S8 N6",
"formula_reduced": "AgWC9S4N3",
"formula_anonymous": "ABC3D4E9",
"energy": -237.6843154,
"energy_per_atom": -6.602342094444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.4943154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5771439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.576000Z",
"spacegroup": 4
}
]
}