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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10163",
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"results": [
{
"id": "mp-1026455",
"created_at": "2022-09-04T14:40:17.822972Z",
"structure_string": "Mg14 Sb1 Mo1\n1.0\n6.281991 0.000000 0.000000\n-3.140995 5.440363 -0.000000\n-0.000000 0.000000 10.165231\nMg Sb Mo\n14 1 1\ndirect\n0.165628 0.832814 0.125000 Mg\n0.166431 0.833215 0.625000 Mg\n0.667186 0.334372 0.125000 Mg\n0.666785 0.333569 0.625000 Mg\n0.667186 0.832814 0.125000 Mg\n0.666785 0.833215 0.625000 Mg\n0.328529 0.171471 0.363640 Mg\n0.328529 0.171471 0.886360 Mg\n0.328529 0.657059 0.363640 Mg\n0.328529 0.657059 0.886360 Mg\n0.842941 0.171471 0.363640 Mg\n0.842941 0.171471 0.886360 Mg\n0.833333 0.666667 0.373186 Mg\n0.833333 0.666667 0.876814 Mg\n0.166667 0.333333 0.625000 Sb\n0.166667 0.333333 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"Mo"
],
"chemical_system": "Mg-Mo-Sb",
"density": 2.6669661665742814,
"density_atomic": 0.04605508013066857,
"volume": 347.41010013671496,
"volume_molar": 13.075953277931204,
"formula_full": "Mg14 Sb1 Mo1",
"formula_reduced": "Mg14SbMo",
"formula_anonymous": "ABC14",
"energy": -36.48957244,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:54.950000Z",
"spacegroup": 187
},
{
"id": "mp-1026466",
"created_at": "2022-09-04T14:46:41.200002Z",
"structure_string": "Mg14 Sb1 Mo1\n1.0\n6.300383 0.018739 0.000000\n-3.133963 5.428183 0.000000\n0.000000 0.000000 10.220228\nMg Sb Mo\n14 1 1\ndirect\n0.166111 0.333055 0.625000 Mg\n0.167168 0.833583 0.625000 Mg\n0.668399 0.333137 0.125000 Mg\n0.666272 0.332169 0.625000 Mg\n0.668399 0.835261 0.125000 Mg\n0.666272 0.834102 0.625000 Mg\n0.330508 0.172311 0.369946 Mg\n0.330508 0.172311 0.880054 Mg\n0.330508 0.658198 0.369946 Mg\n0.330508 0.658198 0.880054 Mg\n0.842891 0.171446 0.369429 Mg\n0.842891 0.171446 0.880571 Mg\n0.831735 0.665868 0.378479 Mg\n0.831735 0.665868 0.871521 Mg\n0.158398 0.829199 0.125000 Sb\n0.167697 0.333848 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"Mo"
],
"chemical_system": "Mg-Mo-Sb",
"density": 2.64626177300189,
"density_atomic": 0.045697541847287124,
"volume": 350.12824220324785,
"volume_molar": 13.17825974124582,
"formula_full": "Mg14 Sb1 Mo1",
"formula_reduced": "Mg14SbMo",
"formula_anonymous": "ABC14",
"energy": -36.21866881,
"energy_per_atom": -2.263666800625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -36.21866881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3669079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.897000Z",
"spacegroup": 38
},
{
"id": "mp-1016645",
"created_at": "2022-09-04T14:48:17.093339Z",
"structure_string": "Mg12 Sb2 Mo2\n1.0\n5.128992 0.000000 0.000000\n0.000000 6.017440 0.000000\n0.000000 0.000000 10.787466\nMg Sb Mo\n12 2 2\ndirect\n0.500000 0.247721 0.417328 Mg\n0.500000 0.752279 0.417328 Mg\n0.000000 0.762793 0.083845 Mg\n0.000000 0.237207 0.083845 Mg\n0.000000 0.000000 0.325605 Mg\n0.000000 0.500000 0.336218 Mg\n0.500000 0.747721 0.917328 Mg\n0.500000 0.252279 0.917328 Mg\n0.000000 0.262793 0.583845 Mg\n0.000000 0.737207 0.583845 Mg\n0.000000 0.500000 0.825605 Mg\n0.000000 0.000000 0.836218 Mg\n0.500000 0.500000 0.168959 Sb\n0.500000 0.000000 0.668959 Sb\n0.500000 0.000000 0.166868 Mo\n0.500000 0.500000 0.666868 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"Mo"
],
"chemical_system": "Mg-Mo-Sb",
"density": 3.6262364531823823,
"density_atomic": 0.048057010662457794,
"volume": 332.9378956252729,
"volume_molar": 12.531242948709886,
"formula_full": "Mg12 Sb2 Mo2",
"formula_reduced": "Mg6SbMo",
"formula_anonymous": "ABC6",
"energy": -46.78424006,
"energy_per_atom": -2.92401500375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.78424006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2271222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:07.330000Z",
"spacegroup": 38
},
{
"id": "mp-1016646",
"created_at": "2022-09-04T14:45:43.229301Z",
"structure_string": "Mg12 Sb2 Mo2\n1.0\n5.003338 0.000000 0.000000\n0.000000 6.224908 0.000000\n0.000000 0.000000 10.534769\nMg Sb Mo\n12 2 2\ndirect\n0.000000 0.244195 0.081436 Mg\n0.000000 0.755805 0.081436 Mg\n0.000000 0.500000 0.834323 Mg\n0.500000 0.239980 0.914239 Mg\n0.500000 0.760020 0.914239 Mg\n0.500000 0.500000 0.666415 Mg\n0.000000 0.744195 0.581436 Mg\n0.000000 0.255805 0.581436 Mg\n0.000000 0.000000 0.334323 Mg\n0.500000 0.739980 0.414239 Mg\n0.500000 0.260020 0.414239 Mg\n0.500000 0.000000 0.166415 Mg\n0.500000 0.500000 0.175755 Sb\n0.500000 0.000000 0.675755 Sb\n0.000000 0.500000 0.332157 Mo\n0.000000 0.000000 0.832157 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"Mo"
],
"chemical_system": "Mg-Mo-Sb",
"density": 3.6796079851278085,
"density_atomic": 0.04876432148261187,
"volume": 328.1087383878641,
"volume_molar": 12.349481294735831,
"formula_full": "Mg12 Sb2 Mo2",
"formula_reduced": "Mg6SbMo",
"formula_anonymous": "ABC6",
"energy": -47.55148102,
"energy_per_atom": -2.97196756375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -47.55148102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.027000Z",
"spacegroup": 38
},
{
"id": "mp-675435",
"created_at": "2022-09-04T14:45:21.706632Z",
"structure_string": "Mg4 Mo12 Se16\n1.0\n9.307093 0.000000 0.000000\n3.957104 8.629136 0.000000\n4.113073 2.358635 8.452945\nMg Mo Se\n4 12 16\ndirect\n0.367649 0.278341 0.678782 Mg\n0.220426 0.776244 0.764378 Mg\n0.779574 0.223756 0.235622 Mg\n0.632351 0.721659 0.321218 Mg\n0.552354 0.687182 0.860458 Mo\n0.813017 0.643246 0.937604 Mo\n0.861348 0.556933 0.681676 Mo\n0.640009 0.939619 0.817413 Mo\n0.683638 0.853920 0.563563 Mo\n0.945334 0.811020 0.640212 Mo\n0.054666 0.188980 0.359788 Mo\n0.316362 0.146080 0.436437 Mo\n0.359991 0.060381 0.182587 Mo\n0.138652 0.443067 0.318324 Mo\n0.186983 0.356754 0.062396 Mo\n0.447646 0.312818 0.139542 Mo\n0.495230 0.227181 0.896646 Se\n0.734664 0.395391 0.964502 Se\n0.596931 0.594917 0.621236 Se\n0.379474 0.981938 0.734013 Se\n0.116506 0.520354 0.765966 Se\n0.894399 0.891299 0.893732 Se\n0.982846 0.731033 0.397827 Se\n0.762822 0.105896 0.533535 Se\n0.237178 0.894104 0.466465 Se\n0.017154 0.268967 0.602173 Se\n0.105601 0.108701 0.106268 Se\n0.883494 0.479646 0.234034 Se\n0.620526 0.018062 0.265987 Se\n0.403069 0.405083 0.378764 Se\n0.265336 0.604609 0.035498 Se\n0.504770 0.772819 0.103354 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"Se"
],
"chemical_system": "Mg-Mo-Se",
"density": 6.1440553151263595,
"density_atomic": 0.04713685120375007,
"volume": 678.8743665052912,
"volume_molar": 12.775865604533413,
"formula_full": "Mg4 Mo12 Se16",
"formula_reduced": "MgMo3Se4",
"formula_anonymous": "AB3C4",
"energy": -220.71344904,
"energy_per_atom": -6.8972952825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -213.16144904,
"band_gap": 1.1651999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.195000Z",
"spacegroup": 2
},
{
"id": "mp-938238",
"created_at": "2022-09-04T14:40:13.371117Z",
"structure_string": "Mg3 Mo12 Se16\n1.0\n13.868241 0.000000 0.000000\n-0.524370 6.971956 0.000000\n-0.635547 -0.426972 6.907472\nMg Mo Se\n3 12 16\ndirect\n0.047686 0.319898 0.956360 Mg\n0.951436 0.678540 0.044590 Mg\n0.594177 0.989547 0.026311 Mg\n0.416631 0.120534 0.542990 Mo\n0.762213 0.230984 0.580024 Mo\n0.548277 0.208350 0.243069 Mo\n0.452399 0.294157 0.755001 Mo\n0.243136 0.271299 0.412158 Mo\n0.587857 0.382143 0.454215 Mo\n0.412130 0.618007 0.545890 Mo\n0.753913 0.727325 0.585066 Mo\n0.545117 0.706148 0.241842 Mo\n0.452455 0.792061 0.760459 Mo\n0.241801 0.770624 0.423001 Mo\n0.582896 0.879348 0.456384 Mo\n0.725728 0.064131 0.378286 Se\n0.629638 0.149000 0.869493 Se\n0.218710 0.103816 0.219299 Se\n0.119798 0.179941 0.711133 Se\n0.878740 0.317421 0.282099 Se\n0.776889 0.402168 0.782956 Se\n0.390798 0.362549 0.126739 Se\n0.274878 0.433014 0.624618 Se\n0.721496 0.566483 0.370648 Se\n0.607684 0.637048 0.873822 Se\n0.223614 0.597539 0.217242 Se\n0.121978 0.682730 0.719146 Se\n0.879670 0.819228 0.287588 Se\n0.792711 0.897098 0.775045 Se\n0.362239 0.852217 0.127318 Se\n0.285305 0.935654 0.632206 Se\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"Se"
],
"chemical_system": "Mg-Mo-Se",
"density": 6.184813929139613,
"density_atomic": 0.04641587511131703,
"volume": 667.8749442007535,
"volume_molar": 12.97431265823898,
"formula_full": "Mg3 Mo12 Se16",
"formula_reduced": "Mg3(Mo3Se4)4",
"formula_anonymous": "A3B12C16",
"energy": -110.65746898,
"energy_per_atom": -3.569595773548387,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.778000Z",
"spacegroup": 1
},
{
"id": "mp-675743",
"created_at": "2022-09-04T14:42:21.090548Z",
"structure_string": "Mg2 Mo12 Se16\n1.0\n6.831979 0.000000 0.000000\n-0.403844 6.845269 0.000000\n-0.757448 -0.819529 13.650504\nMg Mo Se\n2 12 16\ndirect\n0.046849 0.888265 0.527199 Mg\n0.888362 0.054734 0.022864 Mg\n0.582483 0.763624 0.225733 Mo\n0.583856 0.766420 0.727271 Mo\n0.452188 0.582408 0.383294 Mo\n0.234879 0.546083 0.208152 Mo\n0.452161 0.584771 0.881071 Mo\n0.234608 0.545492 0.708532 Mo\n0.762685 0.455025 0.291754 Mo\n0.546351 0.417505 0.116798 Mo\n0.764833 0.450786 0.792456 Mo\n0.545953 0.412807 0.618080 Mo\n0.411706 0.235284 0.273830 Mo\n0.413688 0.231171 0.772857 Mo\n0.266121 0.870447 0.313681 Se\n0.267847 0.869359 0.811537 Se\n0.375772 0.729787 0.063503 Se\n0.778726 0.787615 0.390278 Se\n0.383133 0.733709 0.563591 Se\n0.789007 0.781539 0.888619 Se\n0.870841 0.625713 0.132056 Se\n0.870251 0.624149 0.634151 Se\n0.127078 0.376866 0.366461 Se\n0.128583 0.370918 0.865299 Se\n0.220104 0.214456 0.106865 Se\n0.622436 0.269488 0.435222 Se\n0.212448 0.217904 0.608497 Se\n0.621747 0.265787 0.934797 Se\n0.732090 0.126993 0.190548 Se\n0.731212 0.128595 0.687154 Se\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"Se"
],
"chemical_system": "Mg-Mo-Se",
"density": 6.407252810149793,
"density_atomic": 0.04699325483117251,
"volume": 638.389490316806,
"volume_molar": 12.814904567974878,
"formula_full": "Mg2 Mo12 Se16",
"formula_reduced": "Mg(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -214.25839026,
"energy_per_atom": -7.141946342,
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"updated_at": "2021-11-28T01:35:51.322000Z",
"spacegroup": 1
},
{
"id": "mp-1222220",
"created_at": "2022-09-04T14:45:04.165226Z",
"structure_string": "Mg1 Mo6 Se8\n1.0\n6.808775 0.000000 0.000000\n-0.595006 6.835119 0.000000\n-0.504951 -0.177953 6.858191\nMg Mo Se\n1 6 8\ndirect\n0.881804 0.082898 0.003823 Mg\n0.582663 0.448223 0.765523 Mo\n0.410274 0.552780 0.233992 Mo\n0.455756 0.764220 0.581257 Mo\n0.542418 0.235272 0.421478 Mo\n0.764055 0.587893 0.455202 Mo\n0.235964 0.413061 0.545099 Mo\n0.795143 0.773234 0.783179 Se\n0.211303 0.218257 0.214175 Se\n0.870445 0.263097 0.633438 Se\n0.131145 0.732074 0.367730 Se\n0.629071 0.879896 0.262875 Se\n0.374641 0.117789 0.733810 Se\n0.273097 0.618611 0.864760 Se\n0.726222 0.387694 0.134657 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"Se"
],
"chemical_system": "Mg-Mo-Se",
"density": 6.4077115647205,
"density_atomic": 0.04699661951352311,
"volume": 319.17189268653254,
"volume_molar": 12.813987095959424,
"formula_full": "Mg1 Mo6 Se8",
"formula_reduced": "Mg(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -107.1594235,
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"updated_at": "2021-11-28T01:36:50.372000Z",
"spacegroup": 1
},
{
"id": "mp-675833",
"created_at": "2022-09-04T14:40:58.457603Z",
"structure_string": "Mg2 Mo12 Se16\n1.0\n6.837727 0.000000 0.000000\n-0.534657 6.834920 0.000000\n-1.033454 -0.270603 13.620573\nMg Mo Se\n2 12 16\ndirect\n0.116669 0.916753 0.748418 Mg\n0.883331 0.083247 0.251582 Mg\n0.230744 0.411233 0.521464 Mo\n0.236191 0.413260 0.023393 Mo\n0.412955 0.551600 0.368422 Mo\n0.456340 0.765885 0.540572 Mo\n0.417229 0.552074 0.867065 Mo\n0.457048 0.766465 0.039854 Mo\n0.543660 0.234115 0.459428 Mo\n0.587045 0.448400 0.631578 Mo\n0.542952 0.233535 0.960146 Mo\n0.582771 0.447926 0.132935 Mo\n0.769256 0.588767 0.478536 Mo\n0.763809 0.586740 0.976607 Mo\n0.131661 0.733999 0.435061 Se\n0.128614 0.738428 0.933575 Se\n0.268604 0.609136 0.681704 Se\n0.211352 0.215629 0.358894 Se\n0.271673 0.619425 0.182564 Se\n0.207921 0.226903 0.858198 Se\n0.370521 0.119853 0.618492 Se\n0.374938 0.118858 0.118267 Se\n0.629479 0.880147 0.381508 Se\n0.625062 0.881142 0.881733 Se\n0.788648 0.784371 0.641106 Se\n0.731396 0.390864 0.318296 Se\n0.792079 0.773097 0.141802 Se\n0.728327 0.380575 0.817436 Se\n0.868339 0.266001 0.564939 Se\n0.871386 0.261572 0.066425 Se\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"Se"
],
"chemical_system": "Mg-Mo-Se",
"density": 6.425649282635237,
"density_atomic": 0.0471281816313346,
"volume": 636.5617972422172,
"volume_molar": 12.778215818104039,
"formula_full": "Mg2 Mo12 Se16",
"formula_reduced": "Mg(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -214.33656645,
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"updated_at": "2021-11-28T01:35:12.603000Z",
"spacegroup": 2
},
{
"id": "mp-676910",
"created_at": "2022-09-04T14:44:57.867968Z",
"structure_string": "Mg3 Mo12 Se16\n1.0\n6.949777 0.000000 0.000000\n-0.380382 6.981292 0.000000\n-1.268230 -1.110754 13.765389\nMg Mo Se\n3 12 16\ndirect\n0.952314 0.043640 0.680102 Mg\n0.048564 0.955410 0.321460 Mg\n0.405823 0.973689 0.010453 Mg\n0.583369 0.457010 0.879466 Mo\n0.237787 0.419976 0.769016 Mo\n0.451723 0.756931 0.791650 Mo\n0.547601 0.244999 0.705843 Mo\n0.756864 0.587842 0.728701 Mo\n0.412143 0.545785 0.617857 Mo\n0.587870 0.454110 0.381993 Mo\n0.246087 0.414934 0.272675 Mo\n0.454883 0.758158 0.293852 Mo\n0.547545 0.239541 0.207939 Mo\n0.758199 0.576999 0.229376 Mo\n0.417104 0.543616 0.120652 Mo\n0.274272 0.621714 0.935869 Se\n0.370362 0.130507 0.851000 Se\n0.781290 0.780701 0.896184 Se\n0.880202 0.288867 0.820059 Se\n0.121260 0.717901 0.682579 Se\n0.223111 0.217044 0.597832 Se\n0.609202 0.873261 0.637451 Se\n0.725122 0.375382 0.566986 Se\n0.278504 0.629352 0.433517 Se\n0.392316 0.126178 0.362952 Se\n0.776386 0.782758 0.402461 Se\n0.878022 0.280854 0.317270 Se\n0.120330 0.712412 0.180772 Se\n0.207289 0.224955 0.102902 Se\n0.637761 0.872682 0.147783 Se\n0.714695 0.367794 0.064346 Se\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"Se"
],
"chemical_system": "Mg-Mo-Se",
"density": 6.1848137794204785,
"density_atomic": 0.04641587398770284,
"volume": 667.8749603683638,
"volume_molar": 12.974312972315184,
"formula_full": "Mg3 Mo12 Se16",
"formula_reduced": "Mg3(Mo3Se4)4",
"formula_anonymous": "A3B12C16",
"energy": -217.60198835,
"energy_per_atom": -7.019418979032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.04998835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0122392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.487000Z",
"spacegroup": 1
},
{
"id": "mp-1026684",
"created_at": "2022-09-04T14:39:17.861653Z",
"structure_string": "Mg14 Si1 Mo1\n1.0\n6.198975 -0.000000 0.000000\n-3.099488 5.368470 0.000000\n0.000000 0.000000 10.008967\nMg Si Mo\n14 1 1\ndirect\n0.165504 0.832752 0.125000 Mg\n0.167774 0.833886 0.625000 Mg\n0.667248 0.334496 0.125000 Mg\n0.666114 0.332226 0.625000 Mg\n0.667248 0.832752 0.125000 Mg\n0.666114 0.833886 0.625000 Mg\n0.327021 0.172979 0.377867 Mg\n0.327021 0.172979 0.872133 Mg\n0.327021 0.654043 0.377867 Mg\n0.327021 0.654043 0.872133 Mg\n0.845957 0.172979 0.377867 Mg\n0.845957 0.172979 0.872133 Mg\n0.833333 0.666667 0.377470 Mg\n0.833333 0.666667 0.872530 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Mo"
],
"chemical_system": "Mg-Mo-Si",
"density": 2.3146423723354976,
"density_atomic": 0.04803527815395756,
"volume": 333.0885260769908,
"volume_molar": 12.536912434853557,
"formula_full": "Mg14 Si1 Mo1",
"formula_reduced": "Mg14SiMo",
"formula_anonymous": "ABC14",
"energy": -37.02584295,
"energy_per_atom": -2.314115184375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.02584295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9104595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.170000Z",
"spacegroup": 187
},
{
"id": "mp-1017350",
"created_at": "2022-09-04T14:39:19.698444Z",
"structure_string": "Mg12 Si2 Mo2\n1.0\n5.025351 0.000000 0.000000\n0.000000 5.680184 0.000000\n0.000000 0.000000 10.720735\nMg Si Mo\n12 2 2\ndirect\n0.000000 0.250798 0.422300 Mg\n0.000000 0.749202 0.422300 Mg\n0.500000 0.742535 0.081990 Mg\n0.500000 0.257465 0.081990 Mg\n0.500000 0.000000 0.324123 Mg\n0.500000 0.500000 0.322858 Mg\n0.000000 0.750798 0.922300 Mg\n0.000000 0.249202 0.922300 Mg\n0.500000 0.242535 0.581990 Mg\n0.500000 0.757465 0.581990 Mg\n0.500000 0.500000 0.824123 Mg\n0.500000 0.000000 0.822858 Mg\n0.000000 0.000000 0.169876 Si\n0.000000 0.500000 0.669876 Si\n0.000000 0.500000 0.174559 Mo\n0.000000 0.000000 0.674559 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Mo"
],
"chemical_system": "Mg-Mo-Si",
"density": 2.9285793856208255,
"density_atomic": 0.05228373642379026,
"volume": 306.0225051689237,
"volume_molar": 11.518191261594291,
"formula_full": "Mg12 Si2 Mo2",
"formula_reduced": "Mg6SiMo",
"formula_anonymous": "ABC6",
"energy": -48.60024082,
"energy_per_atom": -3.03751505125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.60024082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0159917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.951000Z",
"spacegroup": 38
}
]
}