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{
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{
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"structure_string": "Ta6 Te2 I14\n1.0\n3.843801 -6.657658 0.000000\n3.843801 6.657658 0.000000\n0.000000 0.000000 15.073683\nTa Te I\n6 2 14\ndirect\n0.130681 0.869319 0.750511 Ta\n0.261362 0.130681 0.250511 Ta\n0.869319 0.738638 0.250511 Ta\n0.130681 0.261362 0.750511 Ta\n0.738638 0.869319 0.750511 Ta\n0.869319 0.130681 0.250511 Ta\n0.000000 0.000000 0.890848 Te\n0.000000 0.000000 0.390848 Te\n0.498497 0.996995 0.351135 I\n0.501503 0.003005 0.851135 I\n0.996995 0.498497 0.851135 I\n0.498497 0.501503 0.351135 I\n0.003005 0.501503 0.351135 I\n0.501503 0.498497 0.851135 I\n0.333333 0.666667 0.654099 I\n0.666667 0.333333 0.154099 I\n0.832777 0.167223 0.626271 I\n0.665554 0.832777 0.126272 I\n0.167223 0.334446 0.126272 I\n0.832777 0.665554 0.626271 I\n0.334446 0.167223 0.626271 I\n0.167223 0.832777 0.126272 I\n",
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{
"id": "mp-1222293",
"created_at": "2022-09-04T14:44:48.911395Z",
"structure_string": "Lu1 Bi1 Te3\n1.0\n10.681558 -2.184574 0.000000\n10.681558 2.184574 0.000000\n10.234773 0.000000 3.757322\nLu Bi Te\n1 1 3\ndirect\n0.602372 0.602372 0.602372 Lu\n0.397805 0.397805 0.397805 Bi\n0.995102 0.995102 0.995102 Te\n0.784998 0.784998 0.784998 Te\n0.219724 0.219724 0.219724 Te\n",
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"spacegroup": 160
},
{
"id": "mp-29750",
"created_at": "2022-09-04T14:41:16.279462Z",
"structure_string": "Cs2 Mg2 Br6\n1.0\n3.909889 -6.772126 0.000000\n3.909889 6.772126 0.000000\n0.000000 0.000000 6.622762\nCs Mg Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.685374 0.842687 0.250000 Br\n0.842687 0.157313 0.750000 Br\n0.157313 0.842687 0.250000 Br\n0.314626 0.157313 0.750000 Br\n0.842687 0.685374 0.750000 Br\n0.157313 0.314626 0.250000 Br\n",
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},
{
"id": "mp-1029940",
"created_at": "2022-09-04T14:42:37.528901Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.697791 -2.940660 0.000000\n1.697791 2.940660 0.000000\n0.000000 0.000000 42.149601\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.329176 Te\n0.333333 0.666667 0.046000 Te\n0.333333 0.666667 0.134851 Te\n0.000000 0.000000 0.239809 Te\n0.000000 0.000000 0.090398 Mo\n0.000000 0.000000 0.470516 Mo\n0.333333 0.666667 0.284497 W\n0.333333 0.666667 0.657491 W\n0.333333 0.666667 0.431407 Se\n0.333333 0.666667 0.509629 Se\n0.000000 0.000000 0.693240 S\n0.000000 0.000000 0.621735 S\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Mo-S-Se-Te-W",
"density": 5.097561426768356,
"density_atomic": 0.028512069524558592,
"volume": 420.8743946020445,
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"formula_full": "Te4 Mo2 W2 Se2 S2",
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"formula_anonymous": "ABCDE2",
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"updated_at": "2021-11-28T01:36:14.058000Z",
"spacegroup": 156
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{
"id": "mp-1095005",
"created_at": "2022-09-04T14:42:44.825973Z",
"structure_string": "Ca4 Mg2\n1.0\n1.888792 6.360567 0.000000\n-1.888792 6.360567 0.000000\n0.000000 3.539892 8.758178\nCa Mg\n4 2\ndirect\n0.164716 0.164716 0.891045 Ca\n0.480684 0.480684 0.710679 Ca\n0.519316 0.519316 0.289321 Ca\n0.835284 0.835284 0.108955 Ca\n0.814656 0.814656 0.566997 Mg\n0.185344 0.185344 0.433003 Mg\n",
"nsites": 6,
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"density": 1.6485781621615796,
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"formula_full": "Ca4 Mg2",
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"updated_at": "2021-11-28T01:35:57.763000Z",
"spacegroup": 12
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{
"id": "mp-1111640",
"created_at": "2022-09-04T14:46:28.192808Z",
"structure_string": "K2 Na1 In1 Br6\n1.0\n0.000000 5.597386 5.597386\n5.597386 0.000000 5.597386\n5.597386 5.597386 0.000000\nK Na In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.758808 0.241192 0.241192 Br\n0.241192 0.241192 0.758808 Br\n0.241192 0.758808 0.758808 Br\n0.241192 0.758808 0.241192 Br\n0.758808 0.241192 0.758808 Br\n0.758808 0.758808 0.241192 Br\n",
"nsites": 10,
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"formula_full": "K2 Na1 In1 Br6",
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"energy": -32.53826002,
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{
"id": "mp-569862",
"created_at": "2022-09-04T14:43:54.415348Z",
"structure_string": "Rb8 P4 Se18\n1.0\n5.389904 4.986481 0.000000\n-5.389904 4.986481 0.000000\n0.000000 1.116050 19.576255\nRb P Se\n8 4 18\ndirect\n0.780425 0.282540 0.525393 Rb\n0.219575 0.717460 0.474607 Rb\n0.564495 0.752020 0.679109 Rb\n0.435505 0.247980 0.320891 Rb\n0.247980 0.435505 0.820891 Rb\n0.282540 0.780425 0.025393 Rb\n0.717460 0.219575 0.974607 Rb\n0.752020 0.564495 0.179109 Rb\n0.254483 0.269042 0.618483 P\n0.730958 0.745517 0.881517 P\n0.745517 0.730958 0.381517 P\n0.269042 0.254483 0.118483 P\n0.952417 0.988803 0.352617 Se\n0.516776 0.120356 0.141588 Se\n0.047583 0.011197 0.647383 Se\n0.499658 0.245512 0.676847 Se\n0.276286 0.211847 0.508963 Se\n0.723714 0.788153 0.491037 Se\n0.483224 0.879644 0.858412 Se\n0.011197 0.047583 0.147383 Se\n0.754488 0.500341 0.823153 Se\n0.988803 0.952417 0.852617 Se\n0.211847 0.276286 0.008963 Se\n0.500341 0.754488 0.323153 Se\n0.245512 0.499659 0.176847 Se\n0.788153 0.723714 0.991037 Se\n0.901009 0.098991 0.750000 Se\n0.120356 0.516776 0.641588 Se\n0.879644 0.483224 0.358412 Se\n0.098991 0.901009 0.250000 Se\n",
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"volume": 1052.288460109568,
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"formula_full": "Rb8 P4 Se18",
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{
"id": "mp-1186711",
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"structure_string": "Pr3 Er1\n1.0\n-2.591420 2.591420 5.223293\n2.591420 -2.591420 5.223293\n2.591420 2.591420 -5.223293\nPr Er\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Er\n",
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{
"id": "mp-578752",
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"structure_string": "Sr22 In2 Sb18\n1.0\n-6.271980 6.630389 8.856700\n6.271980 -6.630389 8.856700\n6.271980 6.630389 -8.856700\nSr In Sb\n22 2 18\ndirect\n0.321416 0.321416 0.000000 Sr\n0.826577 0.840617 0.667035 Sr\n0.431510 0.068657 0.183547 Sr\n0.821416 0.821416 0.000000 Sr\n0.689030 0.944706 0.372584 Sr\n0.425608 0.688101 0.370371 Sr\n0.326577 0.659542 0.985960 Sr\n0.817730 0.188101 0.262493 Sr\n0.620477 0.415719 0.351197 Sr\n0.885110 0.247963 0.816453 Sr\n0.120477 0.769280 0.204758 Sr\n0.189030 0.816446 0.744324 Sr\n0.925608 0.555237 0.737507 Sr\n0.385110 0.568657 0.637148 Sr\n0.064522 0.269280 0.648803 Sr\n0.564522 0.915719 0.795242 Sr\n0.931510 0.747963 0.362852 Sr\n0.673582 0.340617 0.014040 Sr\n0.572123 0.316446 0.627416 Sr\n0.173582 0.159542 0.332965 Sr\n0.072123 0.444706 0.255676 Sr\n0.317730 0.055237 0.629629 Sr\n0.607344 0.607344 0.000000 In\n0.107344 0.107344 0.000000 In\n0.639134 0.640266 0.644951 Sb\n0.398569 0.969380 0.361695 Sb\n0.995314 0.994183 0.355049 Sb\n0.613781 0.625851 0.245935 Sb\n0.050233 0.042227 0.713541 Sb\n0.248993 0.748993 0.500000 Sb\n0.550233 0.836692 0.008006 Sb\n0.748993 0.248993 0.500000 Sb\n0.879917 0.125851 0.012071 Sb\n0.495314 0.140266 0.001132 Sb\n0.139134 0.494183 0.998868 Sb\n0.379917 0.367846 0.754065 Sb\n0.328686 0.336692 0.286459 Sb\n0.898569 0.536875 0.429190 Sb\n0.107685 0.469380 0.570810 Sb\n0.828686 0.542227 0.991994 Sb\n0.607685 0.036875 0.638305 Sb\n0.113781 0.867846 0.987929 Sb\n",
"nsites": 42,
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"formula_full": "Sr22 In2 Sb18",
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{
"id": "mp-1030448",
"created_at": "2022-09-04T14:43:08.832366Z",
"structure_string": "Te6 Mo1 W3 Se2\n1.0\n1.750376 -3.031740 0.000000\n1.750376 3.031740 0.000000\n0.000000 0.000000 39.660227\nTe Mo W Se\n6 1 3 2\ndirect\n0.000000 0.000000 0.328227 Te\n0.000000 0.000000 0.703973 Te\n0.333333 0.666667 0.423228 Te\n0.333333 0.666667 0.516096 Te\n0.000000 0.000000 0.235347 Te\n0.000000 0.000000 0.611089 Te\n0.000000 0.000000 0.093924 Mo\n0.000000 0.000000 0.469655 W\n0.333333 0.666667 0.281769 W\n0.333333 0.666667 0.657549 W\n0.333333 0.666667 0.053113 Se\n0.333333 0.666667 0.134779 Se\n",
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{
"id": "mp-30280",
"created_at": "2022-09-04T14:41:26.579886Z",
"structure_string": "K16 Ti12 Te36\n1.0\n8.261036 0.000000 0.000000\n0.000000 9.090454 0.000000\n0.000000 1.162156 29.898553\nK Ti Te\n16 12 36\ndirect\n0.765463 0.391329 0.516022 K\n0.265463 0.608671 0.983978 K\n0.234537 0.608671 0.483978 K\n0.734537 0.391329 0.016022 K\n0.785249 0.931445 0.566304 K\n0.285249 0.068555 0.933696 K\n0.214751 0.068555 0.433696 K\n0.714751 0.931445 0.066304 K\n0.760523 0.125448 0.233703 K\n0.260523 0.874552 0.266297 K\n0.239477 0.874552 0.766297 K\n0.739477 0.125448 0.733703 K\n0.776957 0.571869 0.681703 K\n0.276957 0.428131 0.818297 K\n0.223043 0.428131 0.318297 K\n0.723043 0.571869 0.181703 K\n0.733136 0.251029 0.373096 Ti\n0.233136 0.748971 0.126904 Ti\n0.266864 0.748971 0.626904 Ti\n0.766864 0.251029 0.873096 Ti\n0.811281 0.919027 0.870004 Ti\n0.311281 0.080973 0.629996 Ti\n0.188719 0.080973 0.129996 Ti\n0.688719 0.919027 0.370004 Ti\n0.802867 0.584420 0.882813 Ti\n0.302867 0.415580 0.617187 Ti\n0.197133 0.415580 0.117187 Ti\n0.697133 0.584420 0.382813 Ti\n0.969246 0.422073 0.409900 Te\n0.469246 0.577927 0.090100 Te\n0.030754 0.577927 0.590100 Te\n0.530754 0.422073 0.909900 Te\n0.010603 0.114542 0.825196 Te\n0.510603 0.885458 0.674804 Te\n0.989397 0.885458 0.174804 Te\n0.489397 0.114542 0.325196 Te\n0.994404 0.616753 0.074586 Te\n0.494404 0.383247 0.425414 Te\n0.005596 0.383247 0.925414 Te\n0.505596 0.616753 0.574586 Te\n0.967720 0.072162 0.339096 Te\n0.467720 0.927838 0.160904 Te\n0.032280 0.927838 0.660904 Te\n0.532280 0.072162 0.839096 Te\n0.834229 0.448204 0.800758 Te\n0.334229 0.551796 0.699242 Te\n0.165771 0.551796 0.199242 Te\n0.665771 0.448204 0.300758 Te\n0.834276 0.068654 0.949079 Te\n0.334276 0.931346 0.550921 Te\n0.165724 0.931346 0.050921 Te\n0.665724 0.068654 0.449079 Te\n0.838778 0.740744 0.308702 Te\n0.338778 0.259256 0.191298 Te\n0.161222 0.259256 0.691298 Te\n0.661222 0.740744 0.808702 Te\n0.839711 0.768763 0.443798 Te\n0.339711 0.231237 0.056202 Te\n0.160289 0.231237 0.556202 Te\n0.660289 0.768763 0.943798 Te\n0.912563 0.252926 0.122716 Te\n0.412563 0.747074 0.377284 Te\n0.087437 0.747074 0.877284 Te\n0.587437 0.252926 0.622716 Te\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Ti",
"Te"
],
"chemical_system": "K-Te-Ti",
"density": 4.284751182384461,
"density_atomic": 0.028504256369778623,
"volume": 2245.278711001751,
"volume_molar": 21.1271631923186,
"formula_full": "K16 Ti12 Te36",
"formula_reduced": "K4(TiTe3)3",
"formula_anonymous": "A3B4C9",
"energy": -294.70430475,
"energy_per_atom": -4.60475476171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.51230475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.569000Z",
"spacegroup": 14
}
]
}