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{
"id": "mp-866104",
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"structure_string": "Ca1 Cd1 Hg2\n1.0\n0.000000 3.681838 3.681838\n3.681838 0.000000 3.681838\n3.681838 3.681838 0.000000\nCa Cd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Eu1 Ni2 Sb2\n1.0\n-2.197368 2.197368 5.389736\n2.197368 -2.197368 5.389736\n2.197368 2.197368 -5.389736\nEu Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.362971 0.362971 0.000000 Sb\n0.637029 0.637029 0.000000 Sb\n",
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{
"id": "mp-756856",
"created_at": "2022-09-04T14:39:36.595188Z",
"structure_string": "Li5 Fe7 O12\n1.0\n4.511166 2.592217 0.000000\n-4.511166 2.592217 0.000000\n0.000000 1.792949 9.709290\nLi Fe O\n5 7 12\ndirect\n0.832888 0.667827 0.255453 Li\n0.675422 0.839034 0.744721 Li\n0.332173 0.167112 0.744547 Li\n0.160966 0.324578 0.255279 Li\n0.083909 0.916091 0.500000 Li\n0.923800 0.076200 0.000000 Fe\n0.003314 0.511900 0.748843 Fe\n0.750097 0.249903 0.500000 Fe\n0.488100 0.996686 0.251157 Fe\n0.577027 0.422973 0.000000 Fe\n0.420061 0.579939 0.500000 Fe\n0.245916 0.754084 0.000000 Fe\n0.043059 0.237562 0.619905 O\n0.762438 0.956941 0.380095 O\n0.863382 0.350715 0.122364 O\n0.649285 0.136618 0.877636 O\n0.710189 0.527303 0.619409 O\n0.472697 0.289811 0.380591 O\n0.554092 0.732140 0.124505 O\n0.267860 0.445908 0.875495 O\n0.379485 0.859345 0.623088 O\n0.140655 0.620515 0.376912 O\n0.201980 0.038799 0.131591 O\n0.961201 0.798020 0.868409 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li5 Fe7 O12",
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"formula_anonymous": "A5B7C12",
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"spacegroup": 5
},
{
"id": "mp-1021416",
"created_at": "2022-09-04T14:39:36.608806Z",
"structure_string": "Ce2 Mg12 Ti2\n1.0\n5.207997 0.000000 0.000000\n0.000000 6.027675 0.000000\n0.000000 0.000000 11.898291\nCe Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.178024 Ce\n0.500000 0.000000 0.678024 Ce\n0.500000 0.248683 0.424976 Mg\n0.500000 0.751317 0.424976 Mg\n0.000000 0.756564 0.078127 Mg\n0.000000 0.243436 0.078127 Mg\n0.000000 0.000000 0.312110 Mg\n0.000000 0.500000 0.337461 Mg\n0.500000 0.748683 0.924976 Mg\n0.500000 0.251317 0.924976 Mg\n0.000000 0.256564 0.578127 Mg\n0.000000 0.743436 0.578127 Mg\n0.000000 0.500000 0.812110 Mg\n0.000000 0.000000 0.837461 Mg\n0.500000 0.000000 0.166195 Ti\n0.500000 0.500000 0.666195 Ti\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.9680909121010153,
"density_atomic": 0.04283658519548624,
"volume": 373.5124993503438,
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"formula_full": "Ce2 Mg12 Ti2",
"formula_reduced": "CeMg6Ti",
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"updated_at": "2021-11-28T01:34:28.367000Z",
"spacegroup": 38
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{
"id": "mp-15994",
"created_at": "2022-09-04T14:39:36.616565Z",
"structure_string": "Hg8 P16 O48\n1.0\n7.311529 0.000000 0.000000\n0.000000 9.989835 0.000000\n0.000000 0.000000 14.002874\nHg P O\n8 16 48\ndirect\n0.541082 0.995926 0.293882 Hg\n0.041082 0.504074 0.706118 Hg\n0.458918 0.495926 0.206118 Hg\n0.958918 0.004074 0.793882 Hg\n0.458918 0.004074 0.706118 Hg\n0.958918 0.495926 0.293882 Hg\n0.541082 0.504074 0.793882 Hg\n0.041082 0.995926 0.206118 Hg\n0.074941 0.297879 0.097780 P\n0.574941 0.202121 0.902220 P\n0.925059 0.797879 0.402220 P\n0.425059 0.702121 0.597780 P\n0.925059 0.702121 0.902220 P\n0.425059 0.797879 0.097780 P\n0.074941 0.202121 0.597780 P\n0.574941 0.297879 0.402220 P\n0.680989 0.214636 0.103263 P\n0.180989 0.285364 0.896737 P\n0.319011 0.714636 0.396737 P\n0.819011 0.785364 0.603263 P\n0.319011 0.785364 0.896737 P\n0.819011 0.714636 0.103263 P\n0.680989 0.285364 0.603263 P\n0.180989 0.214636 0.396737 P\n0.651386 0.141582 0.000908 O\n0.151386 0.358418 0.999092 O\n0.348614 0.641582 0.499092 O\n0.848614 0.858418 0.500908 O\n0.348614 0.858418 0.999092 O\n0.848614 0.641582 0.000908 O\n0.651386 0.358418 0.500908 O\n0.151386 0.141582 0.499092 O\n0.856038 0.310406 0.085946 O\n0.356038 0.189594 0.914054 O\n0.143962 0.810406 0.414054 O\n0.643962 0.689594 0.585946 O\n0.143962 0.689594 0.914054 O\n0.643962 0.810406 0.085946 O\n0.856038 0.189594 0.585946 O\n0.356038 0.310406 0.414054 O\n0.133808 0.153947 0.105025 O\n0.130605 0.397386 0.174273 O\n0.633808 0.346053 0.894975 O\n0.366192 0.846053 0.605025 O\n0.866192 0.846053 0.894975 O\n0.366192 0.653947 0.105025 O\n0.133808 0.346053 0.605025 O\n0.633808 0.153947 0.394975 O\n0.019015 0.302132 0.377516 O\n0.519015 0.197868 0.622484 O\n0.980985 0.802132 0.122484 O\n0.480985 0.697868 0.877516 O\n0.980985 0.697868 0.622484 O\n0.480985 0.802132 0.377516 O\n0.019015 0.197868 0.877516 O\n0.519015 0.302132 0.122484 O\n0.230867 0.105241 0.326804 O\n0.730868 0.394759 0.673196 O\n0.769132 0.605241 0.173196 O\n0.269132 0.894759 0.826804 O\n0.769132 0.894759 0.673196 O\n0.269132 0.605241 0.326804 O\n0.230867 0.394759 0.826804 O\n0.730868 0.105241 0.173196 O\n0.630605 0.397386 0.325727 O\n0.130605 0.102614 0.674273 O\n0.369395 0.897386 0.174273 O\n0.869395 0.602614 0.825727 O\n0.369395 0.602614 0.674273 O\n0.869395 0.897386 0.325727 O\n0.630605 0.102614 0.825727 O\n0.866192 0.653947 0.394975 O\n",
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],
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"formula_full": "Hg8 P16 O48",
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"formula_anonymous": "AB2C6",
"energy": -484.92697199,
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"spacegroup": 61
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{
"id": "mp-1016334",
"created_at": "2022-09-04T14:39:36.636071Z",
"structure_string": "Sr1 Mg6 B1\n1.0\n2.940377 -7.015284 0.000000\n2.940377 7.015284 0.000000\n0.000000 0.000000 4.665520\nSr Mg B\n1 6 1\ndirect\n0.798990 0.201010 0.500000 Sr\n0.301240 0.191594 0.500000 Mg\n0.808406 0.698760 0.500000 Mg\n0.186593 0.348400 0.000000 Mg\n0.651600 0.813407 0.000000 Mg\n0.632252 0.367748 0.000000 Mg\n0.203394 0.796606 0.000000 Mg\n0.417524 0.582476 0.500000 B\n",
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],
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"volume": 192.47677148980537,
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"formula_full": "Sr1 Mg6 B1",
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{
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"structure_string": "Sr2 Tl4 Pd2\n1.0\n2.273541 -5.563091 0.000000\n2.273541 5.563091 0.000000\n0.000000 0.000000 8.457131\nSr Tl Pd\n2 4 2\ndirect\n0.565127 0.434873 0.750000 Sr\n0.434873 0.565127 0.250000 Sr\n0.852345 0.147655 0.949124 Tl\n0.147655 0.852345 0.050876 Tl\n0.852345 0.147655 0.550876 Tl\n0.147655 0.852345 0.449124 Tl\n0.719240 0.280760 0.250000 Pd\n0.280760 0.719240 0.750000 Pd\n",
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],
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{
"id": "mp-1047680",
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"structure_string": "Zn2 Cr4 O8\n1.0\n1.467996 -4.835338 0.000000\n1.467996 4.835338 0.000000\n0.000000 0.000000 9.940854\nZn Cr O\n2 4 8\ndirect\n0.608027 0.391973 0.750000 Zn\n0.391973 0.608027 0.250000 Zn\n0.132893 0.867107 0.070701 Cr\n0.867107 0.132893 0.929299 Cr\n0.132893 0.867107 0.429299 Cr\n0.867107 0.132893 0.570701 Cr\n0.768675 0.231325 0.388943 O\n0.231325 0.768675 0.611057 O\n0.231325 0.768675 0.888943 O\n0.768675 0.231325 0.111057 O\n0.037201 0.962799 0.250000 O\n0.962799 0.037201 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Zn2 Cr4 O8",
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{
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"structure_string": "Al2 Ni2 O6\n1.0\n1.555307 -2.693870 0.000000\n1.555307 2.693870 0.000000\n0.000000 0.000000 11.153900\nAl Ni O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.333333 0.666667 0.420174 O\n0.666667 0.333333 0.920174 O\n0.666667 0.333333 0.579826 O\n0.333333 0.666667 0.079826 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
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{
"id": "mp-1192313",
"created_at": "2022-09-04T14:39:36.684804Z",
"structure_string": "Ce16 Ga6 Co2\n1.0\n0.000000 0.000000 -6.437272\n-5.084842 -8.844468 0.000000\n-5.084842 8.844468 0.000000\nCe Ga Co\n16 6 2\ndirect\n0.459088 0.178113 0.821887 Ce\n0.461066 0.643883 0.821554 Ce\n0.461066 0.178446 0.356117 Ce\n0.959088 0.821887 0.178113 Ce\n0.961066 0.356117 0.178446 Ce\n0.961066 0.821554 0.643883 Ce\n0.874491 0.332755 0.667245 Ce\n0.374491 0.667245 0.332755 Ce\n0.232535 0.467965 0.532035 Ce\n0.231712 0.065204 0.532714 Ce\n0.231712 0.467286 0.934796 Ce\n0.732535 0.532035 0.467965 Ce\n0.731712 0.934796 0.467286 Ce\n0.731712 0.532714 0.065204 Ce\n0.211436 0.000048 0.999952 Ce\n0.711436 0.999952 0.000048 Ce\n0.964539 0.163836 0.836164 Ga\n0.965548 0.671783 0.835716 Ga\n0.965548 0.164284 0.328217 Ga\n0.464539 0.836164 0.163836 Ga\n0.465548 0.328217 0.164284 Ga\n0.465548 0.835716 0.671783 Ga\n0.478259 0.333464 0.666536 Co\n0.978259 0.666536 0.333464 Co\n",
"nsites": 24,
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{
"id": "mp-757825",
"created_at": "2022-09-04T14:39:36.690800Z",
"structure_string": "Mg11 Ti25 O60\n1.0\n10.515425 0.000000 0.000000\n-4.077156 10.582434 0.000000\n-3.898164 -3.526391 10.102639\nMg Ti O\n11 25 60\ndirect\n0.070154 0.316438 0.750057 Mg\n0.070044 0.646944 0.749957 Mg\n0.571178 0.648087 0.749792 Mg\n0.571745 0.315648 0.750197 Mg\n0.571433 0.982719 0.750020 Mg\n0.428791 0.017466 0.250717 Mg\n0.428691 0.684371 0.249916 Mg\n0.428837 0.352147 0.250801 Mg\n0.928785 0.351347 0.250310 Mg\n0.928162 0.017984 0.249059 Mg\n0.927913 0.683711 0.249176 Mg\n0.072682 0.982555 0.749938 Ti\n0.150414 0.478019 0.566932 Ti\n0.338325 0.271449 0.939004 Ti\n0.148430 0.145022 0.560947 Ti\n0.149203 0.807797 0.561217 Ti\n0.332654 0.599782 0.933040 Ti\n0.338060 0.933749 0.938800 Ti\n0.170416 0.068457 0.070019 Ti\n0.166298 0.400043 0.067139 Ti\n0.349917 0.521408 0.433122 Ti\n0.353046 0.190321 0.435281 Ti\n0.165889 0.732896 0.066673 Ti\n0.352345 0.857086 0.433249 Ti\n0.650053 0.144702 0.567081 Ti\n0.649983 0.477939 0.566995 Ti\n0.645911 0.809277 0.565915 Ti\n0.833045 0.266787 0.932911 Ti\n0.832750 0.599824 0.932832 Ti\n0.829944 0.931990 0.933800 Ti\n0.669196 0.068383 0.066828 Ti\n0.849419 0.189004 0.433351 Ti\n0.665308 0.731766 0.065102 Ti\n0.669344 0.400834 0.066716 Ti\n0.850367 0.855022 0.429880 Ti\n0.849357 0.521747 0.433207 Ti\n0.156707 0.510603 0.750226 O\n0.148853 0.167831 0.749911 O\n0.148916 0.848102 0.750020 O\n0.275429 0.080263 0.930804 O\n0.281157 0.415051 0.934615 O\n0.096544 0.292032 0.565469 O\n0.094621 0.959695 0.569120 O\n0.096548 0.627502 0.565450 O\n0.281117 0.750610 0.934564 O\n0.147239 0.446970 0.386863 O\n0.010168 0.021710 0.110284 O\n0.146794 0.113029 0.386393 O\n0.010475 0.355600 0.113405 O\n0.010653 0.689138 0.113502 O\n0.146894 0.780487 0.386569 O\n0.352800 0.553161 0.613259 O\n0.489613 0.644499 0.886852 O\n0.352170 0.219632 0.613307 O\n0.488753 0.310870 0.886470 O\n0.352263 0.886155 0.613427 O\n0.488861 0.977215 0.886592 O\n0.405189 0.041372 0.436859 O\n0.218476 0.583270 0.062273 O\n0.218343 0.249527 0.062892 O\n0.218453 0.916953 0.062949 O\n0.405201 0.374331 0.436865 O\n0.408360 0.709322 0.438946 O\n0.342755 0.155782 0.249209 O\n0.343165 0.489642 0.250010 O\n0.343300 0.822598 0.250524 O\n0.656920 0.177316 0.749985 O\n0.656998 0.510571 0.750060 O\n0.658175 0.844476 0.750050 O\n0.593878 0.291702 0.562510 O\n0.781324 0.083002 0.937324 O\n0.781794 0.750426 0.936772 O\n0.594948 0.625782 0.563121 O\n0.781460 0.416791 0.937647 O\n0.594075 0.958323 0.562744 O\n0.647236 0.113551 0.386531 O\n0.510299 0.022584 0.113428 O\n0.510631 0.689130 0.113516 O\n0.649873 0.781629 0.389760 O\n0.510206 0.355128 0.113333 O\n0.647243 0.446820 0.386510 O\n0.852598 0.219442 0.613161 O\n0.989371 0.310799 0.886790 O\n0.860618 0.890299 0.620644 O\n0.989944 0.976549 0.879372 O\n0.852571 0.553172 0.613142 O\n0.989476 0.644579 0.886891 O\n0.718027 0.249737 0.062853 O\n0.905961 0.374816 0.437461 O\n0.905775 0.041150 0.437286 O\n0.718272 0.583518 0.063065 O\n0.719486 0.916499 0.061253 O\n0.905556 0.708376 0.437125 O\n0.842737 0.155529 0.249448 O\n0.843858 0.823395 0.250989 O\n0.842788 0.489231 0.249626 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.5804153032917054,
"density_atomic": 0.08539333985730473,
"volume": 1124.2094542785114,
"volume_molar": 7.052237059779145,
"formula_full": "Mg11 Ti25 O60",
"formula_reduced": "Mg11Ti25O60",
"formula_anonymous": "A11B25C60",
"energy": -840.81775134,
"energy_per_atom": -8.758518243125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -799.59775134,
"band_gap": 0.0270999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.0022595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.973000Z",
"spacegroup": 1
},
{
"id": "mp-752562",
"created_at": "2022-09-04T14:39:36.659052Z",
"structure_string": "Mn1 Ni1 O2\n1.0\n3.094437 0.000000 0.000000\n0.000000 3.094437 0.000000\n0.000000 0.000000 4.374087\nMn Ni O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 5.773643577767428,
"density_atomic": 0.09550130011908205,
"volume": 41.8842465496526,
"volume_molar": 6.305820708713807,
"formula_full": "Mn1 Ni1 O2",
"formula_reduced": "MnNiO2",
"formula_anonymous": "ABC2",
"energy": -30.95579538,
"energy_per_atom": -7.738948845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.37279538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9969084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.448000Z",
"spacegroup": 123
}
]
}