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{
"id": "mp-780235",
"created_at": "2022-09-04T14:40:15.272983Z",
"structure_string": "Li2 Sn4 P6 O24\n1.0\n9.174754 0.008485 -0.044596\n5.210840 7.556446 -0.046263\n5.170701 2.716726 7.011499\nLi Sn P O\n2 4 6 24\ndirect\n0.410457 0.717442 0.243926 Li\n0.589543 0.282558 0.756074 Li\n0.140327 0.150125 0.142072 Sn\n0.348401 0.343298 0.351896 Sn\n0.651599 0.656702 0.648104 Sn\n0.859673 0.849875 0.857928 Sn\n0.037755 0.749517 0.458260 P\n0.457279 0.045264 0.749960 P\n0.747741 0.459021 0.040605 P\n0.252258 0.540979 0.959395 P\n0.542721 0.954736 0.250040 P\n0.962245 0.250483 0.541740 P\n0.994645 0.208589 0.382580 O\n0.219950 0.380987 0.980139 O\n0.393819 0.965510 0.205668 O\n0.146643 0.221670 0.536917 O\n0.225426 0.526140 0.148961 O\n0.514156 0.153417 0.213950 O\n0.191118 0.547437 0.473372 O\n0.133337 0.882046 0.263395 O\n0.257840 0.128873 0.883391 O\n0.484384 0.179319 0.541386 O\n0.538990 0.484845 0.186091 O\n0.118091 0.737786 0.873839 O\n0.881909 0.262214 0.126161 O\n0.461010 0.515155 0.813909 O\n0.515616 0.820681 0.458614 O\n0.742160 0.871127 0.116609 O\n0.866663 0.117954 0.736605 O\n0.808882 0.452563 0.526628 O\n0.485844 0.846583 0.786050 O\n0.774574 0.473860 0.851039 O\n0.853357 0.778330 0.463083 O\n0.606181 0.034490 0.794332 O\n0.780050 0.619013 0.019862 O\n0.005355 0.791411 0.617420 O\n",
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{
"id": "mp-1224391",
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"structure_string": "Hf4 N3\n1.0\n10.605957 -1.598054 0.000000\n10.605957 1.598054 0.000000\n10.365170 0.000000 2.757418\nHf N\n4 3\ndirect\n0.625601 0.625601 0.625601 Hf\n0.374826 0.374826 0.374826 Hf\n0.791040 0.791040 0.791040 Hf\n0.206381 0.206381 0.206381 Hf\n0.500704 0.500704 0.500704 N\n0.001880 0.001880 0.001880 N\n0.914568 0.914568 0.914568 N\n",
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"formula_full": "Hf4 N3",
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"updated_at": "2021-11-28T01:35:02.274000Z",
"spacegroup": 160
},
{
"id": "mp-32581",
"created_at": "2022-09-04T14:40:15.232018Z",
"structure_string": "Pr16 Te24\n1.0\n-4.794959 4.794959 14.427494\n4.794959 -4.794959 14.427494\n4.794959 4.794959 -14.427494\nPr Te\n16 24\ndirect\n0.417753 0.917753 0.500000 Pr\n0.994486 0.625000 0.869486 Pr\n0.332247 0.332247 0.000000 Pr\n0.034805 0.920576 0.374064 Pr\n0.546512 0.660741 0.625936 Pr\n0.755514 0.125000 0.130514 Pr\n0.339259 0.965195 0.885771 Pr\n0.667753 0.667753 0.000000 Pr\n0.375000 0.244486 0.369486 Pr\n0.875000 0.005514 0.630514 Pr\n0.079424 0.453488 0.114229 Pr\n0.082247 0.582247 0.500000 Pr\n0.670576 0.284805 0.874064 Pr\n0.715195 0.589259 0.385771 Pr\n0.203488 0.329424 0.614229 Pr\n0.410741 0.796512 0.125936 Pr\n0.507206 0.259776 0.901991 Te\n0.720577 0.822911 0.747812 Te\n0.357785 0.605215 0.098009 Te\n0.242794 0.644785 0.252570 Te\n0.392215 0.990224 0.747430 Te\n0.674900 0.427089 0.397665 Te\n0.075100 0.972765 0.252188 Te\n0.846600 0.591977 0.907177 Te\n0.029423 0.277235 0.602335 Te\n0.060577 0.153400 0.745377 Te\n0.684800 0.939423 0.092823 Te\n0.572911 0.970577 0.247812 Te\n0.722765 0.325100 0.752188 Te\n0.009776 0.757206 0.401991 Te\n0.408023 0.315200 0.254623 Te\n0.177089 0.924900 0.897665 Te\n0.355215 0.607785 0.598009 Te\n0.394785 0.492794 0.752570 Te\n0.027235 0.279423 0.102335 Te\n0.903400 0.310577 0.245377 Te\n0.065200 0.658023 0.754623 Te\n0.341977 0.096600 0.407177 Te\n0.740224 0.642215 0.247430 Te\n0.689423 0.934800 0.592823 Te\n",
"nsites": 40,
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"density_atomic": 0.030146666849157372,
"volume": 1326.846520052947,
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"formula_full": "Pr16 Te24",
"formula_reduced": "Pr2Te3",
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"spacegroup": 122
},
{
"id": "mp-1173014",
"created_at": "2022-09-04T14:40:15.235649Z",
"structure_string": "Li10 Ge2 P6\n1.0\n2.930571 6.507137 0.000000\n-2.930571 6.507137 0.000000\n0.000000 2.652390 7.907124\nLi Ge P\n10 2 6\ndirect\n0.584800 0.080433 0.086782 Li\n0.587120 0.083146 0.577951 Li\n0.919567 0.415200 0.413218 Li\n0.916854 0.412880 0.922049 Li\n0.083146 0.587120 0.077951 Li\n0.254294 0.745706 0.750000 Li\n0.080433 0.584800 0.586782 Li\n0.412880 0.916854 0.422049 Li\n0.745706 0.254294 0.250000 Li\n0.415200 0.919567 0.913218 Li\n0.233102 0.766898 0.250000 Ge\n0.766898 0.233102 0.750000 Ge\n0.138643 0.178910 0.673455 P\n0.861357 0.821090 0.326545 P\n0.178910 0.138643 0.173455 P\n0.500000 0.500000 0.000000 P\n0.821090 0.861357 0.826545 P\n0.500000 0.500000 0.500000 P\n",
"nsites": 18,
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"elements": [
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"density": 2.205444807137033,
"density_atomic": 0.059687276391704104,
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"formula_full": "Li10 Ge2 P6",
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{
"id": "mp-771250",
"created_at": "2022-09-04T14:40:15.245999Z",
"structure_string": "Na6 Si2 Sn2 C2 O14\n1.0\n6.919758 0.000000 0.000000\n0.000000 5.223389 0.000000\n0.000000 0.119728 9.338908\nNa Si Sn C O\n6 2 2 2 14\ndirect\n0.250000 0.762386 0.914459 Na\n0.007418 0.250552 0.743686 Na\n0.492582 0.250552 0.743686 Na\n0.507418 0.749448 0.256314 Na\n0.992582 0.749448 0.256314 Na\n0.750000 0.237614 0.085541 Na\n0.250000 0.705715 0.589831 Si\n0.750000 0.294285 0.410169 Si\n0.750000 0.777502 0.634293 Sn\n0.250000 0.222498 0.365707 Sn\n0.750000 0.733328 0.945336 C\n0.250000 0.266672 0.054664 C\n0.250000 0.281612 0.916525 O\n0.750000 0.956809 0.880253 O\n0.750000 0.524461 0.869843 O\n0.062277 0.797942 0.686037 O\n0.437723 0.797942 0.686037 O\n0.250000 0.388437 0.580550 O\n0.750000 0.178412 0.576496 O\n0.250000 0.821588 0.423504 O\n0.750000 0.611563 0.419450 O\n0.562277 0.202058 0.313963 O\n0.937723 0.202058 0.313963 O\n0.250000 0.475539 0.130157 O\n0.250000 0.043191 0.119747 O\n0.750000 0.718388 0.083475 O\n",
"nsites": 26,
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"volume": 337.55098034761176,
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"formula_full": "Na6 Si2 Sn2 C2 O14",
"formula_reduced": "Na3SiSnCO7",
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{
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"structure_string": "Cs4 Li4 Be4 F16\n1.0\n8.978228 0.000000 0.000000\n0.000000 5.447909 0.000000\n0.000000 5.367615 9.397633\nCs Li Be F\n4 4 4 16\ndirect\n0.498227 0.025294 0.225955 Cs\n0.998227 0.974706 0.274045 Cs\n0.501773 0.974706 0.774045 Cs\n0.001773 0.025294 0.725955 Cs\n0.184991 0.661955 0.081241 Li\n0.684991 0.338045 0.418759 Li\n0.815009 0.338045 0.918759 Li\n0.315009 0.661955 0.581241 Li\n0.198803 0.327929 0.914920 Be\n0.698803 0.672071 0.585080 Be\n0.801197 0.672071 0.085080 Be\n0.301197 0.327929 0.414920 Be\n0.254929 0.388748 0.765133 F\n0.754929 0.611252 0.734867 F\n0.745071 0.611252 0.234867 F\n0.245071 0.388748 0.265133 F\n0.024563 0.336347 0.913436 F\n0.524563 0.663653 0.586564 F\n0.975437 0.663653 0.086564 F\n0.475437 0.336347 0.413436 F\n0.255077 0.026919 0.031048 F\n0.755077 0.973081 0.468952 F\n0.744923 0.973081 0.968952 F\n0.244923 0.026919 0.531048 F\n0.259903 0.557383 0.949735 F\n0.759903 0.442617 0.550265 F\n0.740097 0.442617 0.050265 F\n0.240097 0.557383 0.449735 F\n",
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{
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"structure_string": "Er2 Co2 C12 N12\n1.0\n3.701646 -6.411438 0.000000\n3.701646 6.411438 0.000000\n0.000000 0.000000 12.999977\nEr Co C N\n2 2 12 12\ndirect\n0.666667 0.333333 0.750000 Er\n0.333333 0.666667 0.250000 Er\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.118529 0.881471 0.416425 C\n0.762942 0.881471 0.416425 C\n0.118529 0.237058 0.416425 C\n0.881471 0.762942 0.916425 C\n0.762942 0.881471 0.083575 C\n0.881471 0.762942 0.583575 C\n0.881471 0.118529 0.583575 C\n0.118529 0.881471 0.083575 C\n0.118529 0.237058 0.083575 C\n0.881471 0.118529 0.916425 C\n0.237058 0.118529 0.916425 C\n0.237058 0.118529 0.583575 C\n0.808108 0.616215 0.862874 N\n0.191892 0.383785 0.362874 N\n0.616215 0.808108 0.362874 N\n0.191892 0.808108 0.362874 N\n0.616215 0.808108 0.137126 N\n0.808108 0.616215 0.637126 N\n0.808108 0.191892 0.637126 N\n0.191892 0.808108 0.137126 N\n0.191892 0.383785 0.137126 N\n0.808108 0.191892 0.862874 N\n0.383785 0.191892 0.862874 N\n0.383785 0.191892 0.637126 N\n",
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{
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"structure_string": "Ta6 N3\n1.0\n2.659249 -4.605955 0.000000\n2.659249 4.605955 0.000000\n0.000000 0.000000 4.966065\nTa N\n6 3\ndirect\n0.666634 0.666634 0.753408 Ta\n0.000000 0.333366 0.753408 Ta\n0.333366 0.000000 0.753408 Ta\n0.333366 0.333366 0.246592 Ta\n0.000000 0.666634 0.246592 Ta\n0.666634 0.000000 0.246592 Ta\n0.666667 0.333333 0.500000 N\n0.333333 0.666667 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-1190179",
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"structure_string": "Sc4 Co7 Ge6\n1.0\n-3.927191 -3.927191 3.927191\n-3.927191 3.927191 -3.927191\n3.927191 -3.927191 -3.927191\nSc Co Ge\n4 7 6\ndirect\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.500000 0.750000 0.250000 Co\n0.750000 0.500000 0.250000 Co\n0.250000 0.750000 0.500000 Co\n0.250000 0.500000 0.750000 Co\n0.500000 0.250000 0.750000 Co\n0.750000 0.250000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.317366 0.317366 Ge\n0.682634 0.000000 0.682634 Ge\n0.682634 0.682634 0.000000 Ge\n0.000000 0.682634 0.682634 Ge\n0.317366 0.000000 0.317366 Ge\n0.317366 0.317366 0.000000 Ge\n",
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{
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"structure_string": "Bi4 H64 C16 N8 Cl20\n1.0\n10.669024 0.000000 0.000000\n0.000000 11.224755 0.000000\n0.000000 6.920470 13.217225\nBi H C N Cl\n4 64 16 8 20\ndirect\n0.910251 0.303499 0.063533 Bi\n0.410251 0.696501 0.436467 Bi\n0.089749 0.696501 0.936467 Bi\n0.589749 0.303499 0.563533 Bi\n0.814025 0.109033 0.339519 H\n0.314025 0.890967 0.160481 H\n0.185975 0.890967 0.660481 H\n0.685975 0.109033 0.839519 H\n0.676328 0.028170 0.383407 H\n0.176328 0.971830 0.116593 H\n0.323672 0.971830 0.616593 H\n0.823672 0.028170 0.883407 H\n0.011589 0.456991 0.778830 H\n0.511589 0.543009 0.721170 H\n0.988411 0.543009 0.221170 H\n0.488411 0.456991 0.278830 H\n0.139907 0.542684 0.715799 H\n0.639907 0.457316 0.784201 H\n0.860093 0.457316 0.284201 H\n0.360093 0.542684 0.215799 H\n0.774860 0.953369 0.275886 H\n0.274860 0.046631 0.224114 H\n0.225140 0.046631 0.724114 H\n0.725140 0.953369 0.775886 H\n0.762293 0.820417 0.403489 H\n0.262293 0.179583 0.096511 H\n0.237707 0.179583 0.596511 H\n0.737707 0.820417 0.903489 H\n0.909806 0.905801 0.356398 H\n0.409806 0.094199 0.143602 H\n0.090194 0.094199 0.643602 H\n0.590194 0.905801 0.856398 H\n0.786114 0.054447 0.515317 H\n0.286114 0.945553 0.984683 H\n0.213886 0.945553 0.484683 H\n0.713886 0.054447 0.015317 H\n0.914692 0.963096 0.498464 H\n0.414692 0.036904 0.001536 H\n0.085308 0.036904 0.501536 H\n0.585308 0.963096 0.998464 H\n0.767754 0.881520 0.544138 H\n0.267754 0.118480 0.955862 H\n0.232246 0.118480 0.455862 H\n0.732246 0.881520 0.044138 H\n0.957914 0.626285 0.612251 H\n0.457914 0.373715 0.887749 H\n0.042086 0.373715 0.387749 H\n0.542086 0.626285 0.112251 H\n0.929331 0.459756 0.627680 H\n0.429331 0.540244 0.872320 H\n0.070669 0.540244 0.372320 H\n0.570669 0.459756 0.127680 H\n0.067223 0.552304 0.561538 H\n0.567223 0.447696 0.938462 H\n0.932777 0.447696 0.438462 H\n0.432777 0.552304 0.061538 H\n0.185753 0.306446 0.812136 H\n0.685753 0.693554 0.687864 H\n0.814247 0.693554 0.187864 H\n0.314247 0.306446 0.312136 H\n0.201172 0.363769 0.679046 H\n0.701172 0.636231 0.820954 H\n0.798828 0.636231 0.320954 H\n0.298828 0.363769 0.179046 H\n0.062654 0.272670 0.745252 H\n0.562654 0.727330 0.754748 H\n0.937346 0.727330 0.254748 H\n0.437346 0.272670 0.245252 H\n0.807783 0.916367 0.353685 C\n0.307783 0.083633 0.146315 C\n0.192217 0.083633 0.646315 C\n0.692217 0.916367 0.853685 C\n0.813279 0.976917 0.494008 C\n0.313279 0.023083 0.005992 C\n0.186721 0.023083 0.505992 C\n0.686721 0.976917 0.994008 C\n0.001203 0.532101 0.623018 C\n0.501203 0.467899 0.876982 C\n0.998797 0.467899 0.376982 C\n0.498797 0.532101 0.123018 C\n0.135000 0.344526 0.740445 C\n0.635000 0.655474 0.759555 C\n0.865000 0.655474 0.259555 C\n0.365000 0.344526 0.240445 C\n0.772977 0.017032 0.388344 N\n0.272977 0.982968 0.111656 N\n0.227023 0.982968 0.611656 N\n0.727023 0.017032 0.888344 N\n0.072779 0.473599 0.719779 N\n0.572779 0.526401 0.780221 N\n0.927221 0.526401 0.280221 N\n0.427221 0.473599 0.219779 N\n0.854833 0.574711 0.028546 Cl\n0.354833 0.425289 0.471454 Cl\n0.145167 0.425289 0.971454 Cl\n0.645167 0.574711 0.528546 Cl\n0.979061 0.241967 0.256903 Cl\n0.479061 0.758033 0.243097 Cl\n0.020939 0.758033 0.743097 Cl\n0.520939 0.241967 0.756903 Cl\n0.980267 0.059844 0.099499 Cl\n0.480267 0.940156 0.400501 Cl\n0.019733 0.940156 0.900501 Cl\n0.519733 0.059844 0.599499 Cl\n0.682913 0.224191 0.131668 Cl\n0.182913 0.775809 0.368332 Cl\n0.317087 0.775809 0.868332 Cl\n0.817087 0.224191 0.631668 Cl\n0.832751 0.350284 0.871824 Cl\n0.332751 0.649716 0.628176 Cl\n0.167249 0.649716 0.128176 Cl\n0.667249 0.350284 0.371824 Cl\n",
"nsites": 112,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-H-N",
"density": 2.0076334026645535,
"density_atomic": 0.07075810231303278,
"volume": 1582.857599890309,
"volume_molar": 8.510885062120716,
"formula_full": "Bi4 H64 C16 N8 Cl20",
"formula_reduced": "BiH16C4N2Cl5",
"formula_anonymous": "AB2C4D5E16",
"energy": -548.40784726,
"energy_per_atom": -4.8964986362500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.23984726,
"band_gap": 3.9768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.710000Z",
"spacegroup": 14
},
{
"id": "mp-891",
"created_at": "2022-09-04T14:40:15.285861Z",
"structure_string": "Ta2 Ni6\n1.0\n4.246301 0.000000 0.000000\n0.000000 4.542529 0.000000\n0.000000 0.000000 5.108370\nTa Ni\n2 6\ndirect\n0.000000 0.348983 0.000000 Ta\n0.500000 0.651017 0.500000 Ta\n0.500000 0.680539 0.000000 Ni\n0.000000 0.319461 0.500000 Ni\n0.000000 0.841171 0.249709 Ni\n0.500000 0.158829 0.250291 Ni\n0.000000 0.841171 0.750291 Ni\n0.500000 0.158829 0.749709 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ta",
"Ni"
],
"chemical_system": "Ni-Ta",
"density": 12.033463284741096,
"density_atomic": 0.08118936724085787,
"volume": 98.53507019296076,
"volume_molar": 7.417400781231126,
"formula_full": "Ta2 Ni6",
"formula_reduced": "TaNi3",
"formula_anonymous": "AB3",
"energy": -61.25719033,
"energy_per_atom": -7.65714879125,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -61.25719033,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:57.296000Z",
"spacegroup": 59
},
{
"id": "mp-1028004",
"created_at": "2022-09-04T14:40:15.288505Z",
"structure_string": "Sr1 Mg14 Zn1\n1.0\n6.513410 0.021396 0.000000\n-3.238176 5.608684 0.000000\n0.000000 0.000000 10.571260\nSr Mg Zn\n1 14 1\ndirect\n0.157776 0.828887 0.125000 Sr\n0.163358 0.331678 0.625000 Mg\n0.167792 0.833895 0.625000 Mg\n0.651085 0.337698 0.125000 Mg\n0.666275 0.329750 0.625000 Mg\n0.651085 0.813386 0.125000 Mg\n0.666275 0.836524 0.625000 Mg\n0.336302 0.175316 0.384690 Mg\n0.336302 0.175316 0.865310 Mg\n0.336302 0.660987 0.384690 Mg\n0.336302 0.660987 0.865310 Mg\n0.839613 0.169807 0.361848 Mg\n0.839613 0.169807 0.888152 Mg\n0.825165 0.662583 0.388443 Mg\n0.825165 0.662583 0.861557 Mg\n0.201591 0.350795 0.125000 Zn\n",
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"elements": [
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],
"chemical_system": "Mg-Sr-Zn",
"density": 2.1170948202169537,
"density_atomic": 0.04135242281543429,
"volume": 386.91807905456494,
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"formula_full": "Sr1 Mg14 Zn1",
"formula_reduced": "SrMg14Zn",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:34:55.710000Z",
"spacegroup": 38
}
]
}