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{
"id": "mp-1181428",
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{
"id": "mp-1112055",
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"structure_string": "Cs1 K2 Sb1 Cl6\n1.0\n0.000000 5.899622 5.899622\n5.899622 0.000000 5.899622\n5.899622 5.899622 0.000000\nCs K Sb Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.774541 0.225459 0.225459 Cl\n0.225459 0.225459 0.774541 Cl\n0.225459 0.774541 0.774541 Cl\n0.225459 0.774541 0.225459 Cl\n0.774541 0.225459 0.774541 Cl\n0.774541 0.774541 0.225459 Cl\n",
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{
"id": "mp-29845",
"created_at": "2022-09-04T14:41:04.037073Z",
"structure_string": "Cs9 Hg9 Cl27\n1.0\n6.855760 -11.874525 0.000000\n6.855760 11.874525 0.000000\n0.000000 0.000000 9.690737\nCs Hg Cl\n9 9 27\ndirect\n0.550608 0.447597 0.135596 Cs\n0.896989 0.449392 0.468929 Cs\n0.552403 0.103011 0.802262 Cs\n0.231328 0.445262 0.827906 Cs\n0.213934 0.768672 0.161240 Cs\n0.554738 0.786066 0.494573 Cs\n0.227579 0.110230 0.476653 Cs\n0.882651 0.772421 0.809987 Cs\n0.889770 0.117349 0.143320 Cs\n0.226853 0.116269 0.978012 Hg\n0.889416 0.773147 0.311345 Hg\n0.883731 0.110584 0.644678 Hg\n0.551810 0.441048 0.652461 Hg\n0.889238 0.448190 0.985794 Hg\n0.558952 0.110762 0.319127 Hg\n0.218569 0.439943 0.307507 Hg\n0.221374 0.781431 0.640841 Hg\n0.560057 0.778626 0.974174 Hg\n0.228000 0.283597 0.139388 Cl\n0.055597 0.772000 0.472721 Cl\n0.716403 0.944403 0.806054 Cl\n0.047737 0.446327 0.163705 Cl\n0.398590 0.952263 0.497039 Cl\n0.553673 0.601410 0.830372 Cl\n0.395877 0.255609 0.798133 Cl\n0.859732 0.604123 0.131466 Cl\n0.744391 0.140268 0.464799 Cl\n0.073425 0.087140 0.829357 Cl\n0.013715 0.926575 0.162690 Cl\n0.912860 0.986285 0.496023 Cl\n0.342021 0.078733 0.132687 Cl\n0.736712 0.657979 0.466020 Cl\n0.921267 0.263288 0.799354 Cl\n0.424679 0.449015 0.487177 Cl\n0.024335 0.575321 0.820511 Cl\n0.550985 0.975665 0.153844 Cl\n0.395471 0.767460 0.866876 Cl\n0.232540 0.628011 0.533543 Cl\n0.371989 0.604529 0.200209 Cl\n0.687654 0.790669 0.153607 Cl\n0.209331 0.896985 0.820273 Cl\n0.103015 0.312346 0.486940 Cl\n0.557005 0.272762 0.412785 Cl\n0.727238 0.284242 0.079452 Cl\n0.715758 0.442995 0.746119 Cl\n",
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"volume": 1577.8243530103596,
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"formula_full": "Cs9 Hg9 Cl27",
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"updated_at": "2021-11-28T01:35:11.390000Z",
"spacegroup": 145
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{
"id": "mp-1227392",
"created_at": "2022-09-04T14:41:04.136187Z",
"structure_string": "Ca2 Bi7\n1.0\n5.321152 3.081743 0.000000\n-5.321152 3.081743 0.000000\n0.000000 2.167538 8.820017\nCa Bi\n2 7\ndirect\n0.666365 0.333635 0.000000 Ca\n0.333635 0.666365 0.000000 Ca\n0.106182 0.446307 0.677811 Bi\n0.763868 0.763868 0.692756 Bi\n0.446307 0.106182 0.677811 Bi\n0.893818 0.553693 0.322189 Bi\n0.553693 0.893818 0.322189 Bi\n0.236132 0.236132 0.307244 Bi\n0.000000 0.000000 0.000000 Bi\n",
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"volume": 289.26873799517057,
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"formula_full": "Ca2 Bi7",
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"updated_at": "2021-11-28T01:35:11.858000Z",
"spacegroup": 12
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{
"id": "mp-1217279",
"created_at": "2022-09-04T14:41:11.213688Z",
"structure_string": "Th2 Si3 Ir1\n1.0\n-2.050826 2.118805 7.136444\n2.050826 -2.118805 7.136444\n2.050826 2.118805 -7.136444\nTh Si Ir\n2 3 1\ndirect\n0.751956 0.251956 0.500000 Th\n0.000291 0.000291 0.000000 Th\n0.583968 0.583968 0.000000 Si\n0.331515 0.831515 0.500000 Si\n0.417195 0.417195 0.000000 Si\n0.165076 0.665076 0.500000 Ir\n",
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"formula_full": "Th2 Si3 Ir1",
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{
"id": "mp-757853",
"created_at": "2022-09-04T14:41:08.985269Z",
"structure_string": "Na8 Ti10 O24\n1.0\n5.955689 0.000000 0.000000\n-0.000798 6.452972 0.000000\n-1.487671 -1.374947 13.282018\nNa Ti O\n8 10 24\ndirect\n0.219828 0.592375 0.879752 Na\n0.700845 0.674521 0.803466 Na\n0.155554 0.410786 0.623901 Na\n0.654132 0.400132 0.614569 Na\n0.844446 0.589214 0.376099 Na\n0.345868 0.599868 0.385431 Na\n0.299155 0.325479 0.196534 Na\n0.780172 0.407625 0.120248 Na\n0.748128 0.980790 0.992522 Ti\n0.251872 0.019210 0.007478 Ti\n0.951031 0.164971 0.811104 Ti\n0.454339 0.164974 0.811038 Ti\n0.648019 0.901575 0.584420 Ti\n0.146657 0.902353 0.588683 Ti\n0.853343 0.097647 0.411317 Ti\n0.351981 0.098425 0.415580 Ti\n0.048969 0.835029 0.188896 Ti\n0.545661 0.835026 0.188962 Ti\n0.727330 0.225469 0.909571 O\n0.227070 0.229381 0.908333 O\n0.976032 0.877440 0.915717 O\n0.481871 0.877440 0.915701 O\n0.938190 0.401705 0.760845 O\n0.442090 0.401908 0.760859 O\n0.182315 0.014604 0.729464 O\n0.682611 0.009421 0.730469 O\n0.897030 0.713172 0.591606 O\n0.398354 0.713583 0.590409 O\n0.889927 0.112977 0.562649 O\n0.391342 0.115315 0.563253 O\n0.110073 0.887023 0.437351 O\n0.608658 0.884685 0.436747 O\n0.601646 0.286417 0.409591 O\n0.102970 0.286828 0.408394 O\n0.317389 0.990579 0.269531 O\n0.817685 0.985396 0.270536 O\n0.061810 0.598295 0.239155 O\n0.557910 0.598092 0.239141 O\n0.023968 0.122560 0.084283 O\n0.518129 0.122560 0.084299 O\n0.772930 0.770619 0.091667 O\n0.272670 0.774531 0.090429 O\n",
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"formula_full": "Na8 Ti10 O24",
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{
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"structure_string": "Li4 Cd2 Ge2 S8\n1.0\n6.464864 0.000000 0.000000\n0.000000 6.905654 0.000000\n0.000000 0.000000 7.852415\nLi Cd Ge S\n4 2 2 8\ndirect\n0.624197 0.669372 0.254516 Li\n0.624197 0.669372 0.745484 Li\n0.124197 0.330628 0.245484 Li\n0.124197 0.330628 0.754516 Li\n0.127692 0.852260 0.500000 Cd\n0.627692 0.147740 0.000000 Cd\n0.124608 0.825756 0.000000 Ge\n0.624608 0.174244 0.500000 Ge\n0.726768 0.864289 0.500000 S\n0.226768 0.135711 0.000000 S\n0.246621 0.666839 0.228672 S\n0.246621 0.666839 0.771328 S\n0.746621 0.333161 0.271328 S\n0.746621 0.333161 0.728672 S\n0.778167 0.804958 0.000000 S\n0.278167 0.195042 0.500000 S\n",
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{
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"structure_string": "Na2 Sr2 Nb4 O13\n1.0\n-3.770625 3.795560 5.336609\n3.770625 -3.795560 5.336609\n3.770625 3.795560 -5.336609\nNa Sr Nb O\n2 2 4 13\ndirect\n0.758281 0.988135 0.229854 Na\n0.758281 0.528428 0.770146 Na\n0.752466 0.991315 0.761152 Sr\n0.230163 0.991315 0.238848 Sr\n0.249900 0.499292 0.249392 Nb\n0.249900 0.000509 0.750608 Nb\n0.250094 0.500533 0.749561 Nb\n0.750972 0.500533 0.250439 Nb\n0.183313 0.183313 0.000000 O\n0.559194 0.559194 0.000000 O\n0.190085 0.565264 0.004110 O\n0.561154 0.185975 0.995890 O\n0.190085 0.185975 0.624821 O\n0.561154 0.565264 0.375179 O\n0.320350 0.820350 0.500000 O\n0.934772 0.434772 0.500000 O\n0.316146 0.429273 0.496939 O\n0.932334 0.819207 0.503061 O\n0.316146 0.819207 0.886873 O\n0.932334 0.429273 0.113127 O\n0.877873 0.877873 0.000000 O\n",
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{
"id": "mp-982666",
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"structure_string": "Li1 Al2 Tc1\n1.0\n0.000000 3.045321 3.045321\n3.045321 0.000000 3.045321\n3.045321 3.045321 0.000000\nLi Al Tc\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "Ca4 Tl3 O9\n1.0\n1.696998 5.645631 0.000000\n-1.696998 5.645631 0.000000\n0.000000 2.570589 12.119247\nCa Tl O\n4 3 9\ndirect\n0.452756 0.452756 0.285718 Ca\n0.547244 0.547244 0.714282 Ca\n0.237984 0.237984 0.127617 Ca\n0.762016 0.762016 0.872383 Ca\n0.850961 0.850961 0.563224 Tl\n0.149039 0.149039 0.436776 Tl\n0.000000 0.000000 0.000000 Tl\n0.806918 0.806918 0.398592 O\n0.193082 0.193082 0.601408 O\n0.625815 0.625815 0.052639 O\n0.374185 0.374185 0.947361 O\n0.906913 0.906913 0.715380 O\n0.093087 0.093087 0.284620 O\n0.875855 0.875855 0.164242 O\n0.124145 0.124145 0.835758 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li4 Ta4 Ge4 O20\n1.0\n8.182592 0.000000 0.000000\n0.000000 7.605347 0.000000\n0.000000 3.801804 6.675864\nLi Ta Ge O\n4 4 4 20\ndirect\n0.558851 0.709060 0.749775 Li\n0.441149 0.290940 0.250225 Li\n0.058851 0.790940 0.250225 Li\n0.941149 0.209060 0.749775 Li\n0.742077 0.007354 0.250590 Ta\n0.242077 0.492646 0.749410 Ta\n0.757923 0.507354 0.250590 Ta\n0.257923 0.992646 0.749410 Ta\n0.888997 0.757001 0.749714 Ge\n0.611003 0.257001 0.749714 Ge\n0.111003 0.242999 0.250286 Ge\n0.388997 0.742999 0.250286 Ge\n0.487529 0.448195 0.748147 O\n0.987529 0.051805 0.251853 O\n0.985945 0.431732 0.251191 O\n0.252781 0.349847 0.050869 O\n0.682241 0.251996 0.249115 O\n0.014055 0.568268 0.748809 O\n0.817759 0.751996 0.249115 O\n0.317759 0.748004 0.750885 O\n0.753895 0.348756 0.551591 O\n0.514055 0.931732 0.251191 O\n0.485945 0.068268 0.748809 O\n0.247219 0.849847 0.050869 O\n0.012471 0.948195 0.748147 O\n0.182241 0.248004 0.750885 O\n0.253895 0.151244 0.448409 O\n0.752781 0.150153 0.949131 O\n0.512471 0.551805 0.251853 O\n0.747219 0.650153 0.949131 O\n0.246105 0.651244 0.448409 O\n0.746105 0.848756 0.551591 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Ta",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Ta",
"density": 5.444296901955338,
"density_atomic": 0.07702515249445879,
"volume": 415.44870686626797,
"volume_molar": 7.818408097839513,
"formula_full": "Li4 Ta4 Ge4 O20",
"formula_reduced": "LiTaGeO5",
"formula_anonymous": "ABCD5",
"energy": -260.84413583,
"energy_per_atom": -8.1513792446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.10413583,
"band_gap": 3.6303,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.036000Z",
"spacegroup": 14
},
{
"id": "mp-7715",
"created_at": "2022-09-04T14:41:09.167801Z",
"structure_string": "Ag2 F4\n1.0\n5.128018 0.000000 0.000000\n0.000000 3.711369 0.000000\n0.000000 3.236755 5.028410\nAg F\n2 4\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.793849 0.236860 0.204201 F\n0.293849 0.763140 0.295799 F\n0.706151 0.236860 0.704201 F\n0.206151 0.763140 0.795799 F\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ag",
"F"
],
"chemical_system": "Ag-F",
"density": 5.061926680155515,
"density_atomic": 0.06269557534238829,
"volume": 95.70053336672099,
"volume_molar": 9.605368045691176,
"formula_full": "Ag2 F4",
"formula_reduced": "AgF2",
"formula_anonymous": "AB2",
"energy": -21.94763261,
"energy_per_atom": -3.657938768333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.09963261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.774000Z",
"spacegroup": 14
}
]
}