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{
"id": "mp-1210233",
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"structure_string": "Na1 Co1 N8 O12\n1.0\n0.000000 5.184072 5.184072\n5.184072 0.000000 5.184072\n5.184072 5.184072 0.000000\nNa Co N O\n1 1 8 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.803665 0.196335 0.196335 N\n0.196335 0.803665 0.803665 N\n0.196335 0.803665 0.196335 N\n0.803665 0.196335 0.803665 N\n0.196335 0.196335 0.803665 N\n0.803665 0.803665 0.196335 N\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.357130 0.146714 0.853286 O\n0.642870 0.853286 0.146714 O\n0.146714 0.357130 0.642870 O\n0.853286 0.642870 0.357130 O\n0.853286 0.357130 0.146714 O\n0.146714 0.642870 0.853286 O\n0.642870 0.146714 0.357130 O\n0.357130 0.853286 0.642870 O\n0.146714 0.853286 0.357130 O\n0.853286 0.146714 0.642870 O\n0.642870 0.357130 0.853286 O\n0.357130 0.642870 0.146714 O\n",
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{
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"structure_string": "H8 C2 N10 Cl2\n1.0\n5.440351 2.587097 0.000000\n-5.440351 2.587097 0.000000\n0.000000 0.473947 9.808886\nH C N Cl\n8 2 10 2\ndirect\n0.053657 0.318355 0.946017 H\n0.318355 0.053657 0.446017 H\n0.080435 0.513380 0.086836 H\n0.513380 0.080435 0.586836 H\n0.513377 0.804130 0.196894 H\n0.804130 0.513377 0.696894 H\n0.760884 0.733794 0.178616 H\n0.733794 0.760884 0.678616 H\n0.410145 0.508621 0.060181 C\n0.508621 0.410145 0.560181 C\n0.521596 0.393590 0.993611 N\n0.393590 0.521596 0.493611 N\n0.346682 0.165008 0.935688 N\n0.165008 0.346682 0.435688 N\n0.213098 0.957301 0.879425 N\n0.957301 0.213098 0.379425 N\n0.153557 0.425264 0.033387 N\n0.425264 0.153557 0.533387 N\n0.579038 0.702943 0.149066 N\n0.702943 0.579038 0.649066 N\n0.157110 0.841834 0.249778 Cl\n0.841834 0.157110 0.749778 Cl\n",
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"formula_full": "H8 C2 N10 Cl2",
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"spacegroup": 9
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{
"id": "mp-1215586",
"created_at": "2022-09-04T14:39:31.716808Z",
"structure_string": "Zr2 Pd3 Rh3\n1.0\n4.012420 0.000000 0.000000\n0.000000 4.046011 0.000000\n0.000000 0.000000 7.926225\nZr Pd Rh\n2 3 3\ndirect\n0.000000 0.000000 0.246587 Zr\n0.000000 0.000000 0.753413 Zr\n0.500000 0.500000 0.249409 Pd\n0.500000 0.500000 0.750591 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n",
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"volume": 128.67667850564786,
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"formula_full": "Zr2 Pd3 Rh3",
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{
"id": "mp-755481",
"created_at": "2022-09-04T14:39:31.729720Z",
"structure_string": "Ca2 Cl4 O12\n1.0\n3.787484 5.714094 0.000000\n-3.787484 5.714094 0.000000\n0.000000 4.981044 6.116641\nCa Cl O\n2 4 12\ndirect\n0.837015 0.162985 0.250000 Ca\n0.162985 0.837015 0.750000 Ca\n0.700504 0.694244 0.811567 Cl\n0.694244 0.700504 0.311567 Cl\n0.305756 0.299496 0.688433 Cl\n0.299496 0.305756 0.188433 Cl\n0.813031 0.912946 0.651261 O\n0.444225 0.769469 0.907691 O\n0.784151 0.592171 0.990684 O\n0.912946 0.813031 0.151261 O\n0.769469 0.444225 0.407691 O\n0.592171 0.784151 0.490684 O\n0.407829 0.215849 0.509316 O\n0.230531 0.555775 0.592309 O\n0.087054 0.186969 0.848739 O\n0.215849 0.407829 0.009316 O\n0.555775 0.230531 0.092309 O\n0.186969 0.087054 0.348739 O\n",
"nsites": 18,
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"density": 2.596373336781994,
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"spacegroup": 15
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{
"id": "mp-971702",
"created_at": "2022-09-04T14:39:31.761413Z",
"structure_string": "Yb1 Nd1 Cd2\n1.0\n0.000000 3.831147 3.831147\n3.831147 0.000000 3.831147\n3.831147 3.831147 0.000000\nYb Nd Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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"formula_anonymous": "ABC2",
"energy": -9.65084908,
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{
"id": "mp-1026840",
"created_at": "2022-09-04T14:39:31.769195Z",
"structure_string": "Ba1 Li1 Mg14\n1.0\n6.643183 0.088315 0.000000\n-3.245108 5.620691 0.000000\n0.000000 0.000000 10.644677\nBa Li Mg\n1 1 14\ndirect\n0.160949 0.830474 0.125000 Ba\n0.172332 0.336166 0.125000 Li\n0.162133 0.331066 0.625000 Mg\n0.164756 0.832377 0.625000 Mg\n0.659132 0.336180 0.125000 Mg\n0.667565 0.331655 0.625000 Mg\n0.659132 0.822951 0.125000 Mg\n0.667565 0.835909 0.625000 Mg\n0.340552 0.177085 0.390069 Mg\n0.340552 0.177085 0.859931 Mg\n0.340552 0.663469 0.390069 Mg\n0.340552 0.663469 0.859931 Mg\n0.837080 0.168541 0.370753 Mg\n0.837080 0.168541 0.879247 Mg\n0.825034 0.662518 0.389438 Mg\n0.825034 0.662518 0.860562 Mg\n",
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"formula_full": "Ba1 Li1 Mg14",
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{
"id": "mp-626500",
"created_at": "2022-09-04T14:39:31.770917Z",
"structure_string": "Al2 H6 O6\n1.0\n4.996530 0.000000 0.000000\n-0.114351 5.037852 0.000000\n-0.189962 -2.367563 4.458041\nAl H O\n2 6 6\ndirect\n0.008440 0.342706 0.651902 Al\n0.007689 0.682743 0.313295 Al\n0.401213 0.438975 0.001921 H\n0.249222 0.093843 0.220813 H\n0.248780 0.853224 0.796107 H\n0.749147 0.770393 0.904513 H\n0.613747 0.999960 0.536329 H\n0.759180 0.204192 0.149524 H\n0.213968 0.375195 0.997467 O\n0.224113 0.030644 0.374038 O\n0.209888 0.657087 0.624105 O\n0.795426 0.618569 0.963177 O\n0.798562 0.999407 0.605593 O\n0.806944 0.376764 0.341436 O\n",
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"formula_full": "Al2 H6 O6",
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{
"id": "mp-766048",
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"structure_string": "Li8 V4 Si2 Ge2 O20\n1.0\n4.558694 0.000000 0.000000\n0.000000 9.201674 0.000000\n0.000000 0.000000 9.206220\nLi V Si Ge O\n8 4 2 2 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.750000 0.253628 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.250000 0.253628 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.750000 0.746372 Li\n0.000000 0.250000 0.746372 Li\n0.590109 0.000000 0.254339 V\n0.409891 0.500000 0.254339 V\n0.409891 0.000000 0.745661 V\n0.590109 0.500000 0.745661 V\n0.500000 0.750000 0.500000 Si\n0.500000 0.250000 0.500000 Si\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.221866 0.000000 0.251424 O\n0.735276 0.856838 0.109309 O\n0.264724 0.643162 0.109309 O\n0.717178 0.852529 0.399522 O\n0.264724 0.356838 0.109309 O\n0.778134 0.500000 0.251424 O\n0.282822 0.647471 0.399522 O\n0.282822 0.852529 0.600478 O\n0.778134 0.000000 0.748576 O\n0.735276 0.143162 0.109309 O\n0.717178 0.647471 0.600478 O\n0.282822 0.352529 0.399522 O\n0.264724 0.856838 0.890691 O\n0.717178 0.147471 0.399522 O\n0.717178 0.352529 0.600478 O\n0.221866 0.500000 0.748576 O\n0.735276 0.643162 0.890691 O\n0.282822 0.147471 0.600478 O\n0.735276 0.356838 0.890691 O\n0.264724 0.143162 0.890691 O\n",
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{
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"structure_string": "Li8 I4 O4\n1.0\n0.000000 -5.871722 0.000000\n-10.322530 0.000000 0.000000\n0.000000 0.000000 -5.570186\nLi I O\n8 4 4\ndirect\n0.997916 0.595157 0.620737 Li\n0.002084 0.404843 0.379263 Li\n0.002084 0.904843 0.120737 Li\n0.497916 0.404843 0.379263 Li\n0.997916 0.095157 0.879263 Li\n0.502084 0.595157 0.620737 Li\n0.502084 0.095157 0.879263 Li\n0.497916 0.904843 0.120737 Li\n0.750000 0.840577 0.565609 I\n0.250000 0.159423 0.434391 I\n0.250000 0.659423 0.065609 I\n0.750000 0.340577 0.934391 I\n0.750000 0.980738 0.953454 O\n0.250000 0.019262 0.046546 O\n0.250000 0.519262 0.453454 O\n0.750000 0.480738 0.546546 O\n",
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{
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"structure_string": "Y4 Ti1 Sn3 O14\n1.0\n6.415610 -3.679344 0.000000\n6.415610 3.679344 0.000000\n4.305511 0.000000 6.013335\nY Ti Sn O\n4 1 3 14\ndirect\n0.500000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.919509 0.919509 0.324397 O\n0.324397 0.919509 0.919509 O\n0.919509 0.324397 0.919509 O\n0.342033 0.342033 0.911783 O\n0.911783 0.342033 0.342033 O\n0.342033 0.911783 0.342033 O\n0.080491 0.080491 0.675603 O\n0.675603 0.080491 0.080491 O\n0.080491 0.675603 0.080491 O\n0.657967 0.657967 0.088217 O\n0.088217 0.657967 0.657967 O\n0.657967 0.088217 0.657967 O\n0.625929 0.625929 0.625929 O\n0.374071 0.374071 0.374071 O\n",
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{
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"created_at": "2022-09-04T14:39:31.726047Z",
"structure_string": "Ba2 Tb4 Mo8 O32\n1.0\n6.372746 2.670126 0.000000\n-6.372746 2.670126 0.000000\n0.000000 0.519874 19.557273\nBa Tb Mo O\n2 4 8 32\ndirect\n0.531914 0.468086 0.750000 Ba\n0.468086 0.531914 0.250000 Ba\n0.645050 0.348271 0.967309 Tb\n0.354950 0.651729 0.032691 Tb\n0.651729 0.354950 0.532691 Tb\n0.348271 0.645050 0.467309 Tb\n0.931185 0.047039 0.590691 Mo\n0.068815 0.952961 0.409309 Mo\n0.952961 0.068815 0.909309 Mo\n0.047039 0.931185 0.090691 Mo\n0.242869 0.764373 0.648967 Mo\n0.757131 0.235627 0.351033 Mo\n0.235627 0.757131 0.851033 Mo\n0.764373 0.242869 0.148967 Mo\n0.675706 0.018992 0.545266 O\n0.324294 0.981008 0.454734 O\n0.981008 0.324294 0.954734 O\n0.018992 0.675706 0.045266 O\n0.421901 0.904763 0.933333 O\n0.578099 0.095237 0.066667 O\n0.095237 0.578099 0.566667 O\n0.904763 0.421901 0.433333 O\n0.800955 0.964540 0.830027 O\n0.199045 0.035460 0.169973 O\n0.035460 0.199045 0.669973 O\n0.964540 0.800955 0.330027 O\n0.719440 0.814460 0.102668 O\n0.280560 0.185540 0.897332 O\n0.185540 0.280560 0.397332 O\n0.814460 0.719440 0.602668 O\n0.412259 0.116732 0.633902 O\n0.587741 0.883268 0.366098 O\n0.883268 0.587741 0.866098 O\n0.116732 0.412259 0.133902 O\n0.725851 0.758439 0.965032 O\n0.274149 0.241561 0.034968 O\n0.241561 0.274149 0.534968 O\n0.758439 0.725851 0.465032 O\n0.486198 0.763427 0.674500 O\n0.513802 0.236573 0.325500 O\n0.236573 0.513802 0.825500 O\n0.763427 0.486198 0.174500 O\n0.403784 0.014909 0.787834 O\n0.596216 0.985091 0.212166 O\n0.985091 0.596216 0.712166 O\n0.014909 0.403784 0.287834 O\n",
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"elements": [
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],
"chemical_system": "Ba-Mo-O-Tb",
"density": 5.463463376191641,
"density_atomic": 0.06911322729754803,
"volume": 665.5744753744407,
"volume_molar": 8.713441689060947,
"formula_full": "Ba2 Tb4 Mo8 O32",
"formula_reduced": "BaTb2(MoO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -388.62421832,
"energy_per_atom": -8.448352572173913,
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"formation_energy": null,
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"energy_uncorrected": -341.02421832,
"band_gap": 3.3313,
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"is_magnetic": false,
"total_magnetization": 9.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.756000Z",
"spacegroup": 15
},
{
"id": "mp-1197461",
"created_at": "2022-09-04T14:39:31.726119Z",
"structure_string": "Na4 Be4 Si12 O32\n1.0\n3.377335 6.498866 0.000000\n-3.377335 6.498866 0.000000\n0.000000 4.181073 14.940599\nNa Be Si O\n4 4 12 32\ndirect\n0.945542 0.874909 0.609437 Na\n0.125091 0.054458 0.890563 Na\n0.054458 0.125091 0.390563 Na\n0.874909 0.945542 0.109437 Na\n0.803679 0.646619 0.742782 Be\n0.353381 0.196321 0.757218 Be\n0.196321 0.353381 0.257218 Be\n0.646619 0.803679 0.242782 Be\n0.006018 0.336269 0.592024 Si\n0.663731 0.993982 0.907976 Si\n0.993982 0.663731 0.407976 Si\n0.336269 0.006018 0.092024 Si\n0.393440 0.906349 0.657436 Si\n0.093651 0.606560 0.842564 Si\n0.606560 0.093651 0.342564 Si\n0.906349 0.393440 0.157436 Si\n0.529223 0.440842 0.606471 Si\n0.559158 0.470777 0.893529 Si\n0.470777 0.559158 0.393529 Si\n0.440842 0.529223 0.106471 Si\n0.965039 0.453507 0.676419 O\n0.546493 0.034961 0.823581 O\n0.034961 0.546493 0.323581 O\n0.453507 0.965039 0.176419 O\n0.653107 0.826779 0.659207 O\n0.173221 0.346893 0.840793 O\n0.346893 0.173221 0.340793 O\n0.826779 0.653107 0.159207 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.426817 0.303585 0.665968 O\n0.696415 0.573183 0.834032 O\n0.573183 0.696415 0.334032 O\n0.303585 0.426817 0.165968 O\n0.245144 0.093249 0.576400 O\n0.906751 0.754856 0.923600 O\n0.754856 0.906751 0.423600 O\n0.093249 0.245144 0.076400 O\n0.809540 0.283619 0.601952 O\n0.716381 0.190460 0.898048 O\n0.190460 0.716381 0.398048 O\n0.283619 0.809540 0.101952 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.406101 0.681795 0.646051 O\n0.318205 0.593899 0.853949 O\n0.593899 0.318205 0.353949 O\n0.681795 0.406101 0.146051 O\n0.960671 0.738607 0.754778 O\n0.261393 0.039329 0.745222 O\n0.039329 0.261393 0.245222 O\n0.738607 0.960671 0.254778 O\n",
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"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Be-Na-O-Si",
"density": 2.4736623843961256,
"density_atomic": 0.07928547187820079,
"volume": 655.8578610704742,
"volume_molar": 7.595516072921,
"formula_full": "Na4 Be4 Si12 O32",
"formula_reduced": "NaBeSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -391.16772118,
"energy_per_atom": -7.522456176538461,
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"formation_energy": null,
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"band_gap": 0.1652,
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"total_magnetization": 3.7629765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.846000Z",
"spacegroup": 15
}
]
}