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{
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{
"id": "mp-1173610",
"created_at": "2022-09-04T14:40:29.784598Z",
"structure_string": "Nd19 Ti20 O60\n1.0\n9.578515 0.000000 0.000000\n3.240266 10.662991 0.000000\n3.115423 2.255357 11.964795\nNd Ti O\n19 20 60\ndirect\n0.555552 0.693212 0.126411 Nd\n0.864503 0.383643 0.030927 Nd\n0.953161 0.289765 0.328116 Nd\n0.539429 0.210313 0.176567 Nd\n0.262824 0.985753 0.231992 Nd\n0.359080 0.897594 0.525020 Nd\n0.844060 0.905964 0.072315 Nd\n0.926328 0.823554 0.371468 Nd\n0.664566 0.587476 0.430263 Nd\n0.755498 0.494123 0.724206 Nd\n0.246993 0.502279 0.276602 Nd\n0.343451 0.406562 0.569132 Nd\n0.063844 0.185407 0.629383 Nd\n0.157807 0.093763 0.924905 Nd\n0.731228 0.018748 0.761012 Nd\n0.464920 0.786457 0.828672 Nd\n0.044480 0.706209 0.673012 Nd\n0.135920 0.614359 0.969568 Nd\n0.445231 0.304934 0.872424 Nd\n0.200052 0.798732 0.100665 Ti\n0.597881 0.396636 0.303672 Ti\n0.901557 0.598449 0.200382 Ti\n0.200981 0.299703 0.100055 Ti\n0.900779 0.098367 0.202644 Ti\n0.303917 0.201325 0.400795 Ti\n0.993848 0.003887 0.498902 Ti\n0.600869 0.899670 0.302212 Ti\n0.297542 0.700605 0.401231 Ti\n0.400405 0.599138 0.698927 Ti\n0.696455 0.806592 0.597548 Ti\n0.699671 0.296019 0.595489 Ti\n0.999640 0.501337 0.499736 Ti\n0.799814 0.199225 0.899581 Ti\n0.100997 0.399605 0.798952 Ti\n0.405122 0.100255 0.693519 Ti\n0.098555 0.900659 0.798704 Ti\n0.500732 0.999663 0.999892 Ti\n0.500224 0.499179 0.000060 Ti\n0.799970 0.700770 0.898787 Ti\n0.367086 0.677199 0.014237 O\n0.850552 0.695030 0.048441 O\n0.089025 0.660558 0.157835 O\n0.764287 0.276923 0.214667 O\n0.013170 0.442046 0.130791 O\n0.904542 0.139690 0.032855 O\n0.321734 0.428197 0.024248 O\n0.079139 0.172463 0.171772 O\n0.497802 0.462654 0.165841 O\n0.244817 0.293802 0.249929 O\n0.388468 0.157473 0.068674 O\n0.311442 0.938181 0.042977 O\n0.470628 0.279460 0.354805 O\n0.414786 0.044061 0.331061 O\n0.167052 0.877592 0.415903 O\n0.303018 0.740064 0.233325 O\n0.551220 0.904982 0.150817 O\n0.726810 0.022905 0.223871 O\n0.474952 0.772520 0.373075 O\n0.647171 0.881439 0.449849 O\n0.912989 0.058306 0.361590 O\n0.787186 0.756167 0.267100 O\n0.034907 0.921301 0.184438 O\n0.710198 0.540023 0.241318 O\n0.885990 0.863935 0.560981 O\n0.566074 0.476270 0.613804 O\n0.813789 0.641908 0.533172 O\n0.704551 0.353853 0.431833 O\n0.951709 0.504555 0.350307 O\n0.118183 0.632130 0.424224 O\n0.878172 0.372865 0.575999 O\n0.048671 0.494838 0.649391 O\n0.297556 0.659895 0.566214 O\n0.183930 0.359526 0.469394 O\n0.431177 0.525073 0.386548 O\n0.114085 0.138302 0.441033 O\n0.286812 0.463163 0.756963 O\n0.215691 0.242631 0.731835 O\n0.968368 0.078060 0.815618 O\n0.105339 0.938437 0.632200 O\n0.336221 0.107574 0.555162 O\n0.524946 0.225256 0.634283 O\n0.278007 0.971099 0.776728 O\n0.697302 0.261275 0.765998 O\n0.446549 0.094404 0.849758 O\n0.847869 0.126397 0.590015 O\n0.578555 0.947310 0.679582 O\n0.512494 0.735532 0.642018 O\n0.687971 0.061761 0.954707 O\n0.612703 0.840579 0.933734 O\n0.503527 0.538837 0.832952 O\n0.752087 0.703373 0.749967 O\n0.919596 0.830322 0.823080 O\n0.680230 0.570302 0.975699 O\n0.096333 0.858492 0.966610 O\n0.987779 0.558107 0.867912 O\n0.233581 0.721639 0.785940 O\n0.911833 0.338929 0.842013 O\n0.152663 0.305366 0.949398 O\n0.633569 0.320256 0.987103 O\n",
"nsites": 99,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 6.3293185813495985,
"density_atomic": 0.08101262532078489,
"volume": 1222.0317463850934,
"volume_molar": 7.433583020120863,
"formula_full": "Nd19 Ti20 O60",
"formula_reduced": "Nd19Ti20O60",
"formula_anonymous": "A19B20C60",
"energy": -900.75995061,
"energy_per_atom": -9.09858535969697,
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"energy_uncorrected": -859.53995061,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.895000Z",
"spacegroup": 1
},
{
"id": "mp-685931",
"created_at": "2022-09-04T14:44:27.945129Z",
"structure_string": "Ba20 Nb19 Se60\n1.0\n13.984743 0.000000 0.000000\n3.765674 13.975823 0.000000\n2.405859 6.846691 13.877054\nBa Nb Se\n20 19 60\ndirect\n0.833372 0.835893 0.412070 Ba\n0.634735 0.836930 0.016534 Ba\n0.965611 0.675096 0.179785 Ba\n0.833546 0.332858 0.416767 Ba\n0.432958 0.834416 0.617047 Ba\n0.766417 0.667257 0.783166 Ba\n0.635934 0.328412 0.017710 Ba\n0.965794 0.162138 0.180162 Ba\n0.229765 0.838131 0.210436 Ba\n0.566667 0.668435 0.382157 Ba\n0.433333 0.331565 0.617843 Ba\n0.364066 0.671588 0.982290 Ba\n0.770235 0.161869 0.789564 Ba\n0.034206 0.837862 0.819838 Ba\n0.233583 0.332743 0.216834 Ba\n0.567042 0.165584 0.382953 Ba\n0.166454 0.667142 0.583233 Ba\n0.034389 0.324904 0.820215 Ba\n0.365265 0.163070 0.983466 Ba\n0.166628 0.164107 0.587930 Ba\n0.818521 0.000593 0.090649 Nb\n0.596919 0.999902 0.701342 Nb\n0.799301 0.000219 0.599709 Nb\n0.800113 0.500630 0.099670 Nb\n0.601336 0.999919 0.199346 Nb\n0.403081 0.000098 0.298658 Nb\n0.600561 0.500174 0.699931 Nb\n0.799347 0.500548 0.599472 Nb\n0.398664 0.000081 0.800654 Nb\n0.181479 0.999407 0.909351 Nb\n0.399439 0.499826 0.300069 Nb\n0.600522 0.500558 0.199809 Nb\n0.200699 0.999781 0.400291 Nb\n0.000000 0.000000 0.500000 Nb\n0.199887 0.499370 0.900330 Nb\n0.399478 0.499442 0.800191 Nb\n0.000000 0.500000 0.500000 Nb\n0.200653 0.499452 0.400528 Nb\n0.000000 0.500000 0.000000 Nb\n0.935211 0.826213 0.619392 Se\n0.965175 0.913005 0.191059 Se\n0.934961 0.586236 0.620051 Se\n0.731366 0.827512 0.220482 Se\n0.861083 0.912958 0.982930 Se\n0.830538 0.586635 0.410763 Se\n0.770861 0.912805 0.787913 Se\n0.865260 0.673836 0.980244 Se\n0.735307 0.586164 0.220304 Se\n0.934494 0.326407 0.619287 Se\n0.666716 0.912726 0.580116 Se\n0.537749 0.825193 0.818543 Se\n0.630524 0.585815 0.010806 Se\n0.969344 0.413293 0.188944 Se\n0.566877 0.912520 0.391169 Se\n0.934432 0.087339 0.618896 Se\n0.665075 0.674288 0.580416 Se\n0.534738 0.586875 0.819436 Se\n0.734968 0.326141 0.219623 Se\n0.865339 0.413571 0.980059 Se\n0.333680 0.826261 0.419947 Se\n0.462321 0.912581 0.181599 Se\n0.769748 0.413697 0.788933 Se\n0.831172 0.087378 0.410460 Se\n0.430591 0.586521 0.611077 Se\n0.371876 0.913997 0.986261 Se\n0.731363 0.085888 0.220597 Se\n0.861395 0.173633 0.982332 Se\n0.465096 0.674035 0.180497 Se\n0.334656 0.586485 0.419945 Se\n0.665344 0.413515 0.580055 Se\n0.534904 0.325965 0.819503 Se\n0.268637 0.914112 0.779403 Se\n0.138605 0.826367 0.017668 Se\n0.628124 0.086003 0.013739 Se\n0.569409 0.413479 0.388923 Se\n0.230252 0.586303 0.211067 Se\n0.168828 0.912622 0.589540 Se\n0.537679 0.087419 0.818401 Se\n0.666320 0.173739 0.580053 Se\n0.265032 0.673859 0.780377 Se\n0.134661 0.586429 0.019941 Se\n0.334925 0.325712 0.419584 Se\n0.465262 0.413125 0.180564 Se\n0.065568 0.912661 0.381104 Se\n0.433123 0.087480 0.608831 Se\n0.369476 0.414185 0.989194 Se\n0.030656 0.586707 0.811056 Se\n0.333284 0.087274 0.419884 Se\n0.462251 0.174807 0.181457 Se\n0.065506 0.673593 0.380713 Se\n0.264693 0.413836 0.779696 Se\n0.134740 0.326164 0.019756 Se\n0.229139 0.087195 0.212087 Se\n0.169462 0.413365 0.589237 Se\n0.268634 0.172488 0.779517 Se\n0.138917 0.087042 0.017070 Se\n0.065039 0.413764 0.379949 Se\n0.034825 0.086995 0.808941 Se\n0.064789 0.173787 0.380608 Se\n",
"nsites": 99,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"Se"
],
"chemical_system": "Ba-Nb-Se",
"density": 5.662805930684645,
"density_atomic": 0.0365011069150367,
"volume": 2712.2465143438367,
"volume_molar": 16.498515439593884,
"formula_full": "Ba20 Nb19 Se60",
"formula_reduced": "Ba20Nb19Se60",
"formula_anonymous": "A19B20C60",
"energy": -594.3264413,
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"updated_at": "2021-11-28T01:36:39.416000Z",
"spacegroup": 2
},
{
"id": "mp-1173614",
"created_at": "2022-09-04T14:42:51.291828Z",
"structure_string": "Nd20 Mn19 O60\n1.0\n9.455534 0.000000 0.000000\n3.144033 10.601958 0.000000\n3.208373 2.647022 12.289744\nNd Mn O\n20 19 60\ndirect\n0.457971 0.292466 0.818381 Nd\n0.773419 0.978524 0.726084 Nd\n0.858195 0.892541 0.019512 Nd\n0.430439 0.819151 0.874889 Nd\n0.170667 0.581006 0.925132 Nd\n0.257183 0.490828 0.222534 Nd\n0.742817 0.509172 0.777466 Nd\n0.829333 0.418994 0.074868 Nd\n0.569561 0.180849 0.125111 Nd\n0.659793 0.093312 0.419073 Nd\n0.141805 0.107459 0.980488 Nd\n0.226581 0.021476 0.273916 Nd\n0.973664 0.764835 0.333385 Nd\n0.051113 0.681450 0.613349 Nd\n0.542029 0.707534 0.181619 Nd\n0.642892 0.611602 0.478063 Nd\n0.357108 0.388398 0.521937 Nd\n0.948887 0.318550 0.386651 Nd\n0.026336 0.235165 0.666615 Nd\n0.340207 0.906688 0.580927 Nd\n0.099796 0.399508 0.802957 Mn\n0.400580 0.100289 0.696989 Mn\n0.500000 0.000000 0.000000 Mn\n0.800655 0.700004 0.899340 Mn\n0.100072 0.901458 0.797872 Mn\n0.900204 0.600492 0.197043 Mn\n0.500000 0.500000 0.000000 Mn\n0.199345 0.299996 0.100660 Mn\n0.304301 0.194806 0.401398 Mn\n0.800813 0.199365 0.898922 Mn\n0.899928 0.098542 0.202128 Mn\n0.599420 0.899711 0.303011 Mn\n0.695699 0.805194 0.598602 Mn\n0.199187 0.800635 0.101078 Mn\n0.304490 0.702162 0.401951 Mn\n0.601913 0.399402 0.301269 Mn\n0.695510 0.297838 0.598049 Mn\n0.000000 0.000000 0.500000 Mn\n0.398087 0.600598 0.698731 Mn\n0.275962 0.272533 0.706626 O\n0.748542 0.296661 0.757672 O\n0.993200 0.255623 0.858796 O\n0.675384 0.871809 0.906886 O\n0.919593 0.033781 0.826059 O\n0.802556 0.741427 0.722195 O\n0.216951 0.036070 0.717931 O\n0.982099 0.768401 0.878731 O\n0.394327 0.057675 0.876994 O\n0.150743 0.896683 0.958207 O\n0.282653 0.765478 0.772892 O\n0.208587 0.542753 0.741210 O\n0.392747 0.856664 0.058658 O\n0.319235 0.634365 0.025655 O\n0.073641 0.472861 0.106084 O\n0.207952 0.339601 0.923681 O\n0.449469 0.503694 0.841349 O\n0.618748 0.631738 0.920092 O\n0.381252 0.368262 0.079908 O\n0.550531 0.496306 0.158651 O\n0.792048 0.660399 0.076319 O\n0.926359 0.527139 0.893916 O\n0.680765 0.365635 0.974345 O\n0.607253 0.143336 0.941342 O\n0.791413 0.457247 0.258790 O\n0.470920 0.078853 0.309575 O\n0.717347 0.234522 0.227108 O\n0.849257 0.103317 0.041793 O\n0.605673 0.942325 0.123006 O\n0.017901 0.231599 0.121269 O\n0.783049 0.963930 0.282069 O\n0.197444 0.258573 0.277805 O\n0.950305 0.100922 0.360078 O\n0.080407 0.966219 0.173941 O\n0.324616 0.128191 0.093114 O\n0.006800 0.744377 0.141204 O\n0.200785 0.056489 0.454841 O\n0.114295 0.840505 0.427270 O\n0.846859 0.697007 0.516365 O\n0.251458 0.703339 0.242328 O\n0.003992 0.541373 0.315087 O\n0.417546 0.834623 0.320501 O\n0.187883 0.579875 0.467548 O\n0.588326 0.864853 0.478175 O\n0.352266 0.695755 0.555241 O\n0.724038 0.727467 0.293374 O\n0.486807 0.564496 0.372516 O\n0.411406 0.339238 0.341967 O\n0.588594 0.660762 0.658033 O\n0.513193 0.435504 0.627484 O\n0.647734 0.304245 0.444759 O\n0.411674 0.135147 0.521825 O\n0.812117 0.420125 0.532452 O\n0.582454 0.165377 0.679499 O\n0.996008 0.458627 0.684913 O\n0.885705 0.159495 0.572730 O\n0.153141 0.302993 0.483635 O\n0.799215 0.943511 0.545159 O\n0.049695 0.899078 0.639922 O\n0.529080 0.921147 0.690425 O\n",
"nsites": 99,
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"elements": [
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],
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"density": 6.589022797283999,
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"volume": 1232.01210930755,
"volume_molar": 7.494293273004618,
"formula_full": "Nd20 Mn19 O60",
"formula_reduced": "Nd20Mn19O60",
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"energy": -858.78878825,
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"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:42:13.212456Z",
"structure_string": "Ca65 Ga24 Sn19\n1.0\n-8.123027 -8.123027 -0.000000\n-0.000000 8.123027 -8.123027\n16.258602 -16.258602 -16.258602\nCa Ga Sn\n65 24 19\ndirect\n0.333535 0.333792 0.833543 Ca\n0.014549 0.666667 0.166667 Ca\n0.666409 0.999541 0.499790 Ca\n0.555045 0.444955 0.945758 Ca\n0.227390 0.772610 0.271862 Ca\n0.889091 0.110909 0.610943 Ca\n0.666208 0.666465 0.833543 Ca\n0.333333 0.985451 0.166667 Ca\n0.000459 0.333591 0.499790 Ca\n0.555045 0.110088 0.945758 Ca\n0.227390 0.454781 0.271862 Ca\n0.889091 0.778182 0.610943 Ca\n0.333535 0.999742 0.833543 Ca\n0.014549 0.347883 0.166667 Ca\n0.666409 0.666868 0.499790 Ca\n0.666208 0.999742 0.833543 Ca\n0.333333 0.347883 0.166667 Ca\n0.000459 0.666868 0.499790 Ca\n0.777576 0.555151 0.722390 Ca\n0.439276 0.878553 0.061472 Ca\n0.111622 0.223245 0.387575 Ca\n0.777576 0.222424 0.722390 Ca\n0.439276 0.560724 0.061472 Ca\n0.111622 0.888378 0.387575 Ca\n0.444849 0.222424 0.722390 Ca\n0.121447 0.560724 0.061472 Ca\n0.776755 0.888378 0.387575 Ca\n0.000258 0.333792 0.833543 Ca\n0.652117 0.666667 0.166667 Ca\n0.333132 0.999541 0.499790 Ca\n0.000258 0.666465 0.833543 Ca\n0.652117 0.985451 0.166667 Ca\n0.333132 0.333591 0.499790 Ca\n0.889912 0.444955 0.945758 Ca\n0.545219 0.772610 0.271862 Ca\n0.221818 0.110909 0.610943 Ca\n0.333333 0.666667 0.666667 Ca\n-0.000000 -0.000000 0.001505 Ca\n0.666667 0.333333 0.331828 Ca\n0.159626 0.840374 0.710122 Ca\n0.826946 0.173054 0.044326 Ca\n0.492749 0.507251 0.375892 Ca\n0.159626 0.319250 0.710122 Ca\n0.826946 0.653892 0.044326 Ca\n0.492749 0.985498 0.375892 Ca\n-0.000000 0.000000 0.869754 Ca\n0.666667 0.333333 0.203605 Ca\n0.333333 0.666667 0.536185 Ca\n0.680750 0.840374 0.710122 Ca\n0.346108 0.173054 0.044326 Ca\n0.014502 0.507251 0.375892 Ca\n0.173918 0.826082 0.957441 Ca\n0.839720 0.160279 0.289008 Ca\n0.507041 0.492959 0.623211 Ca\n0.173918 0.347835 0.957441 Ca\n0.839720 0.679442 0.289008 Ca\n0.507041 0.014083 0.623211 Ca\n0.333333 0.666667 0.797149 Ca\n-0.000000 -0.000000 0.129728 Ca\n0.666667 0.333333 0.463579 Ca\n0.652165 0.826082 0.957441 Ca\n0.320558 0.160279 0.289008 Ca\n0.985917 0.492959 0.623211 Ca\n-0.000000 0.000000 0.499117 Ca\n0.666667 0.333333 0.834216 Ca\n0.921277 0.078723 0.769637 Ga\n0.587631 0.412369 0.103148 Ga\n0.254570 0.745430 0.436705 Ga\n0.921277 0.842555 0.769637 Ga\n0.587631 0.175262 0.103148 Ga\n0.254570 0.509139 0.436705 Ga\n-0.000000 -0.000000 0.690620 Ga\n0.666667 0.333333 0.024440 Ga\n0.333333 0.666667 0.357448 Ga\n0.157445 0.078723 0.769637 Ga\n0.824738 0.412369 0.103148 Ga\n0.490861 0.745430 0.436705 Ga\n0.412097 0.587903 0.896628 Ga\n0.079036 0.920964 0.230185 Ga\n0.745389 0.254611 0.563697 Ga\n0.412097 0.824194 0.896628 Ga\n0.079036 0.158071 0.230185 Ga\n0.745389 0.490779 0.563697 Ga\n0.333333 0.666667 0.975886 Ga\n0.000000 -0.000000 0.308893 Ga\n0.666667 0.333333 0.642713 Ga\n0.175806 0.587903 0.896628 Ga\n0.841929 0.920964 0.230185 Ga\n0.509221 0.254611 0.563697 Ga\n0.478001 0.956000 0.738688 Sn\n0.141188 0.282376 0.069524 Sn\n0.811761 0.623522 0.406894 Sn\n0.854906 0.145094 0.926439 Sn\n0.525478 0.474522 0.263810 Sn\n0.188666 0.811334 0.594645 Sn\n0.044000 0.521999 0.738688 Sn\n0.717624 0.858812 0.069524 Sn\n0.376478 0.188239 0.406894 Sn\n0.854906 0.709811 0.926439 Sn\n0.525478 0.050958 0.263810 Sn\n0.188666 0.377333 0.594645 Sn\n0.478001 0.521999 0.738688 Sn\n0.141188 0.858812 0.069524 Sn\n0.811761 0.188239 0.406894 Sn\n0.290189 0.145094 0.926439 Sn\n0.949042 0.474522 0.263810 Sn\n0.622667 0.811334 0.594645 Sn\n0.333333 0.666667 0.166667 Sn\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Sn"
],
"chemical_system": "Ca-Ga-Sn",
"density": 3.3711814631990022,
"density_atomic": 0.03355702931165163,
"volume": 3218.401694529628,
"volume_molar": 17.945988913592537,
"formula_full": "Ca65 Ga24 Sn19",
"formula_reduced": "Ca65Ga24Sn19",
"formula_anonymous": "A19B24C65",
"energy": -339.96243903,
"energy_per_atom": -3.1478003613888887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.96243903,
"band_gap": 0.1431,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.432000Z",
"spacegroup": 164
},
{
"id": "mp-32584",
"created_at": "2022-09-04T14:47:07.950917Z",
"structure_string": "Ti19 N25\n1.0\n3.047325 0.000000 0.000000\n1.523663 2.639061 0.000000\n38.091564 21.992175 60.591748\nTi N\n19 25\ndirect\n0.017496 0.017496 0.037901 Ti\n0.980706 0.980706 0.082315 Ti\n0.998952 0.998952 0.160126 Ti\n0.000000 0.000000 0.240000 Ti\n0.001048 0.001048 0.319874 Ti\n0.019294 0.019294 0.397685 Ti\n0.982504 0.982504 0.442099 Ti\n0.040122 0.040122 0.515185 Ti\n0.006833 0.006833 0.559180 Ti\n0.001431 0.001431 0.599828 Ti\n0.000975 0.000975 0.639883 Ti\n0.000997 0.000997 0.679880 Ti\n0.999129 0.999129 0.720104 Ti\n0.000871 0.000871 0.759896 Ti\n0.999003 0.999003 0.800120 Ti\n0.999025 0.999025 0.840117 Ti\n0.998569 0.998569 0.880172 Ti\n0.993167 0.993167 0.920820 Ti\n0.959878 0.959878 0.964815 Ti\n0.466377 0.466377 0.024035 N\n0.499152 0.499152 0.060102 N\n0.531998 0.531998 0.096160 N\n0.464455 0.464455 0.144265 N\n0.532642 0.532642 0.176083 N\n0.466383 0.466383 0.224034 N\n0.533617 0.533617 0.255966 N\n0.467358 0.467358 0.303917 N\n0.535545 0.535545 0.335735 N\n0.468002 0.468002 0.383840 N\n0.500848 0.500848 0.419898 N\n0.533623 0.533623 0.455965 N\n0.472801 0.472801 0.503264 N\n0.492072 0.492072 0.540951 N\n0.502891 0.502891 0.579653 N\n0.500446 0.500446 0.619946 N\n0.500447 0.500447 0.659946 N\n0.500199 0.500199 0.699976 N\n0.500000 0.500000 0.740000 N\n0.499801 0.499801 0.780024 N\n0.499553 0.499553 0.820054 N\n0.499554 0.499554 0.860054 N\n0.497109 0.497109 0.900347 N\n0.507928 0.507928 0.939049 N\n0.527199 0.527199 0.976736 N\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Ti",
"N"
],
"chemical_system": "N-Ti",
"density": 4.292536811308379,
"density_atomic": 0.09029651553606068,
"volume": 487.2834764308068,
"volume_molar": 6.6692947388374115,
"formula_full": "Ti19 N25",
"formula_reduced": "Ti19N25",
"formula_anonymous": "A19B25",
"energy": -414.29406045,
"energy_per_atom": -9.415774101136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.26906045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1227397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.655000Z",
"spacegroup": 166
}
]
}