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{
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"results": [
{
"id": "mp-27771",
"created_at": "2022-09-04T14:47:01.557782Z",
"structure_string": "Nb6 Br16\n1.0\n14.230842 -3.590028 0.000000\n14.230842 3.590028 0.000000\n13.325182 0.000000 6.151804\nNb Br\n6 16\ndirect\n0.449441 0.449441 0.853406 Nb\n0.853406 0.449441 0.449441 Nb\n0.449441 0.853406 0.449441 Nb\n0.550559 0.146594 0.550559 Nb\n0.550559 0.550559 0.146594 Nb\n0.146594 0.550559 0.550559 Nb\n0.631129 0.631129 0.631129 Br\n0.368871 0.368871 0.368871 Br\n0.782482 0.782482 0.782482 Br\n0.217518 0.217518 0.217518 Br\n0.116757 0.116757 0.621274 Br\n0.621274 0.116757 0.116757 Br\n0.786649 0.293339 0.293339 Br\n0.293339 0.293339 0.786649 Br\n0.293339 0.786649 0.293339 Br\n0.706661 0.213351 0.706661 Br\n0.213351 0.706661 0.706661 Br\n0.706661 0.706661 0.213351 Br\n0.378726 0.883243 0.883243 Br\n0.883243 0.883243 0.378726 Br\n0.883243 0.378726 0.883243 Br\n0.116757 0.621274 0.116757 Br\n",
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"spacegroup": 166
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{
"id": "mp-581864",
"created_at": "2022-09-04T14:47:01.716372Z",
"structure_string": "Cs8 As8 Se16\n1.0\n15.563206 0.000000 0.000000\n0.000000 7.275789 0.000000\n0.000000 4.645068 10.481197\nCs As Se\n8 8 16\ndirect\n0.102137 0.791336 0.436317 Cs\n0.295632 0.312761 0.541882 Cs\n0.204368 0.312761 0.041882 Cs\n0.397863 0.791336 0.936317 Cs\n0.602137 0.208664 0.063683 Cs\n0.897863 0.208664 0.563683 Cs\n0.795632 0.687239 0.958118 Cs\n0.704368 0.687239 0.458118 Cs\n0.510651 0.459089 0.330816 As\n0.936141 0.087363 0.156626 As\n0.489349 0.540911 0.669184 As\n0.063859 0.912637 0.843374 As\n0.010651 0.540911 0.169184 As\n0.989349 0.459089 0.830816 As\n0.563859 0.087363 0.656626 As\n0.436141 0.912637 0.343374 As\n0.910162 0.657243 0.650159 Se\n0.589838 0.657243 0.150159 Se\n0.901879 0.724291 0.245117 Se\n0.821487 0.178692 0.254926 Se\n0.178513 0.821308 0.745074 Se\n0.678513 0.178692 0.754926 Se\n0.410162 0.342757 0.849841 Se\n0.119640 0.803991 0.065046 Se\n0.321487 0.821308 0.245074 Se\n0.380360 0.803991 0.565046 Se\n0.880360 0.196009 0.934954 Se\n0.619640 0.196009 0.434954 Se\n0.098121 0.275709 0.754883 Se\n0.401879 0.275709 0.254883 Se\n0.089838 0.342757 0.349841 Se\n0.598121 0.724291 0.745117 Se\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "As-Cs-Se",
"density": 4.0938306473397,
"density_atomic": 0.02696248599826525,
"volume": 1186.8341814645305,
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"formula_full": "Cs8 As8 Se16",
"formula_reduced": "CsAsSe2",
"formula_anonymous": "ABC2",
"energy": -128.1261137,
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"updated_at": "2021-11-28T01:37:49.609000Z",
"spacegroup": 14
},
{
"id": "mp-15391",
"created_at": "2022-09-04T14:47:04.439067Z",
"structure_string": "Na8 Te2 O10\n1.0\n5.470516 -0.002258 -1.835618\n-1.733048 5.412189 -1.206100\n-0.031189 -0.004689 8.652594\nNa Te O\n8 2 10\ndirect\n0.689742 0.485483 0.900061 Na\n0.888037 0.505608 0.301669 Na\n0.697147 0.004206 0.400627 Na\n0.302853 0.995794 0.599373 Na\n0.310258 0.514517 0.099939 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.111963 0.494392 0.698331 Na\n0.901097 0.993515 0.797165 Te\n0.098903 0.006485 0.202835 Te\n0.240271 0.213591 0.845664 O\n0.759729 0.786409 0.154336 O\n0.910383 0.773745 0.599106 O\n0.089617 0.226255 0.400894 O\n0.433230 0.223923 0.239918 O\n0.566770 0.776077 0.760082 O\n0.076684 0.807579 0.961889 O\n0.923316 0.192421 0.038111 O\n0.257572 0.793000 0.312494 O\n0.742428 0.207000 0.687506 O\n",
"nsites": 20,
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],
"chemical_system": "Na-O-Te",
"density": 3.8892935306658223,
"density_atomic": 0.07818860939796064,
"volume": 255.79173429476097,
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"formula_full": "Na8 Te2 O10",
"formula_reduced": "Na4TeO5",
"formula_anonymous": "AB4C5",
"energy": -103.96785068,
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"updated_at": "2021-11-28T01:37:54.931000Z",
"spacegroup": 2
},
{
"id": "mp-14088",
"created_at": "2022-09-04T14:47:09.914360Z",
"structure_string": "Rb2 Pd1 F6\n1.0\n0.000000 4.391642 4.391642\n4.391642 0.000000 4.391642\n4.391642 4.391642 0.000000\nRb Pd F\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Pd\n0.777525 0.777525 0.222475 F\n0.777525 0.222475 0.777525 F\n0.222475 0.777525 0.222475 F\n0.222475 0.222475 0.777525 F\n0.222475 0.777525 0.777525 F\n0.777525 0.222475 0.222475 F\n",
"nsites": 9,
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"elements": [
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"Pd",
"F"
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"density": 3.836182260673407,
"density_atomic": 0.05312901009955247,
"volume": 169.39897775501396,
"volume_molar": 11.334938762675588,
"formula_full": "Rb2 Pd1 F6",
"formula_reduced": "Rb2PdF6",
"formula_anonymous": "AB2C6",
"energy": -40.23671512,
"energy_per_atom": -4.470746124444444,
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"band_gap": 2.2306,
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"updated_at": "2021-11-28T01:37:54.339000Z",
"spacegroup": 225
},
{
"id": "mp-571006",
"created_at": "2022-09-04T14:47:11.145440Z",
"structure_string": "Yb4 P20\n1.0\n16.652654 0.000000 0.000000\n0.000000 5.524024 0.000000\n0.000000 1.312829 5.451257\nYb P\n4 20\ndirect\n0.490902 0.119644 0.973522 Yb\n0.262545 0.421992 0.018572 Yb\n0.990902 0.880356 0.026478 Yb\n0.762545 0.578008 0.981428 Yb\n0.671152 0.833772 0.291313 P\n0.135395 0.787509 0.738032 P\n0.320602 0.790868 0.572292 P\n0.258452 0.870273 0.217076 P\n0.135190 0.773345 0.345948 P\n0.171152 0.166228 0.708687 P\n0.937199 0.284809 0.585146 P\n0.127894 0.373105 0.343823 P\n0.503736 0.671749 0.761339 P\n0.635395 0.212491 0.261968 P\n0.405943 0.348489 0.341230 P\n0.905943 0.651511 0.658770 P\n0.437199 0.715191 0.414854 P\n0.635190 0.226655 0.654052 P\n0.627894 0.626895 0.656177 P\n0.820602 0.209132 0.427708 P\n0.336890 0.163023 0.658318 P\n0.758452 0.129727 0.782924 P\n0.836890 0.836977 0.341682 P\n0.003736 0.328251 0.238661 P\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.3433667381889265,
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"volume": 501.45927996341527,
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"formula_full": "Yb4 P20",
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"spacegroup": 4
},
{
"id": "mp-21609",
"created_at": "2022-09-04T14:47:01.463417Z",
"structure_string": "Sr12 Cu12 N12\n1.0\n5.397571 0.000000 0.000000\n0.000000 9.075317 0.000000\n0.000000 0.000000 13.267148\nSr Cu N\n12 12 12\ndirect\n0.002521 0.021611 0.250000 Sr\n0.502521 0.478389 0.750000 Sr\n0.497479 0.521611 0.250000 Sr\n0.997479 0.978389 0.750000 Sr\n0.015495 0.339578 0.086286 Sr\n0.515495 0.160422 0.913714 Sr\n0.984505 0.660422 0.913714 Sr\n0.484505 0.839578 0.413714 Sr\n0.984505 0.660422 0.586286 Sr\n0.015495 0.339578 0.413714 Sr\n0.515495 0.160422 0.586286 Sr\n0.484505 0.839578 0.086286 Sr\n0.513667 0.178629 0.156294 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.013667 0.321371 0.843706 Cu\n0.986333 0.678629 0.156294 Cu\n0.486333 0.821371 0.656294 Cu\n0.486333 0.821371 0.843706 Cu\n0.513667 0.178629 0.343706 Cu\n0.013667 0.321371 0.656294 Cu\n0.986333 0.678629 0.343706 Cu\n0.740208 0.587330 0.419446 N\n0.715398 0.741473 0.750000 N\n0.215398 0.758527 0.250000 N\n0.784602 0.241473 0.750000 N\n0.284602 0.258527 0.250000 N\n0.759792 0.087330 0.419446 N\n0.259792 0.412670 0.580554 N\n0.740208 0.587330 0.080554 N\n0.240208 0.912670 0.919446 N\n0.240208 0.912670 0.580554 N\n0.259792 0.412670 0.919446 N\n0.759792 0.087330 0.080554 N\n",
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"density": 5.06443346711232,
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"volume": 649.8868381632205,
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"formula_full": "Sr12 Cu12 N12",
"formula_reduced": "SrCuN",
"formula_anonymous": "ABC",
"energy": -189.53447668,
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},
{
"id": "mp-1101801",
"created_at": "2022-09-04T14:47:01.496455Z",
"structure_string": "Ba2 Y2 Cu2 Se6\n1.0\n2.095801 -7.072599 0.000000\n2.095801 7.072599 0.000000\n0.000000 0.000000 10.700693\nBa Y Cu Se\n2 2 2 6\ndirect\n0.252536 0.747464 0.250000 Ba\n0.747464 0.252536 0.750000 Ba\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.532992 0.467008 0.250000 Cu\n0.467008 0.532992 0.750000 Cu\n0.633953 0.366047 0.439483 Se\n0.366047 0.633953 0.560517 Se\n0.633953 0.366047 0.060517 Se\n0.366047 0.633953 0.939483 Se\n0.931419 0.068581 0.250000 Se\n0.068581 0.931419 0.750000 Se\n",
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"volume": 317.2276095609373,
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"formula_full": "Ba2 Y2 Cu2 Se6",
"formula_reduced": "BaYCuSe3",
"formula_anonymous": "ABCD3",
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"spacegroup": 63
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{
"id": "mp-19135",
"created_at": "2022-09-04T14:47:10.495667Z",
"structure_string": "Ni4 P8 O24\n1.0\n4.163579 5.897982 0.000000\n-4.163579 5.897982 0.000000\n0.000000 4.761074 8.781738\nNi P O\n4 8 24\ndirect\n0.445757 0.554243 0.250000 Ni\n0.554243 0.445757 0.750000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.230300 0.751722 0.976331 P\n0.248278 0.769700 0.523669 P\n0.769700 0.248278 0.023669 P\n0.751722 0.230300 0.476331 P\n0.811997 0.794573 0.196368 P\n0.205427 0.188003 0.303632 P\n0.188003 0.205427 0.803632 P\n0.794573 0.811997 0.696368 P\n0.652454 0.414547 0.094683 O\n0.585453 0.347546 0.405317 O\n0.347546 0.585453 0.905317 O\n0.414547 0.652454 0.594683 O\n0.309269 0.789592 0.082687 O\n0.210408 0.690731 0.417313 O\n0.690731 0.210408 0.917313 O\n0.789592 0.309269 0.582687 O\n0.619549 0.782349 0.174896 O\n0.217651 0.380451 0.325104 O\n0.380451 0.217651 0.825104 O\n0.782349 0.619549 0.674896 O\n0.033517 0.811952 0.653567 O\n0.188048 0.966483 0.846433 O\n0.966483 0.188048 0.346433 O\n0.811952 0.033517 0.153567 O\n0.713090 0.000754 0.564932 O\n0.999246 0.286910 0.935068 O\n0.286910 0.999246 0.435068 O\n0.000754 0.713090 0.064932 O\n0.689572 0.844046 0.848019 O\n0.155954 0.310428 0.651981 O\n0.310428 0.155954 0.151981 O\n0.844046 0.689572 0.348019 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Ni4 P8 O24",
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{
"id": "mp-4103",
"created_at": "2022-09-04T14:47:07.365517Z",
"structure_string": "Sr4 Sb4 O14\n1.0\n-3.786426 3.899742 5.262667\n3.786426 -3.899742 5.262667\n3.786426 3.899742 -5.262667\nSr Sb O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.949087 0.585817 0.772575 O\n0.050913 0.823488 0.636730 O\n0.686758 0.914183 0.363270 O\n0.313242 0.676512 0.227425 O\n0.050913 0.414183 0.227425 O\n0.949087 0.176512 0.363270 O\n0.313242 0.085817 0.636730 O\n0.686758 0.323488 0.772575 O\n0.098083 0.250000 0.848083 O\n0.901917 0.750000 0.151917 O\n0.689710 0.408415 0.281295 O\n0.310290 0.591585 0.718705 O\n0.372880 0.091585 0.281295 O\n0.627120 0.908415 0.718705 O\n",
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{
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"structure_string": "Gd1 Al2 Si2\n1.0\n2.102197 -3.641112 0.000000\n2.102197 3.641112 0.000000\n0.000000 0.000000 6.617183\nGd Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.357343 Al\n0.333333 0.666667 0.642657 Al\n0.666667 0.333333 0.739788 Si\n0.333333 0.666667 0.260212 Si\n",
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"formula_full": "Gd1 Al2 Si2",
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},
{
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"structure_string": "Sb8 Ir8 C16 O16 F48\n1.0\n13.233113 0.000000 0.000000\n0.000000 13.233113 0.000000\n0.000000 0.000000 9.738983\nSb Ir C O F\n8 8 16 16 48\ndirect\n0.947322 0.700567 0.397793 Sb\n0.552678 0.200567 0.897793 Sb\n0.700567 0.052678 0.602207 Sb\n0.200567 0.447322 0.102207 Sb\n0.447322 0.799433 0.897793 Sb\n0.299433 0.947322 0.602207 Sb\n0.052678 0.299433 0.397793 Sb\n0.799433 0.552678 0.102207 Sb\n0.085071 0.085431 0.073654 Ir\n0.914929 0.914569 0.073654 Ir\n0.585431 0.585071 0.426346 Ir\n0.585071 0.414569 0.573654 Ir\n0.414929 0.585431 0.573654 Ir\n0.414569 0.414929 0.426346 Ir\n0.914569 0.085071 0.926346 Ir\n0.085431 0.914929 0.926346 Ir\n0.066765 0.789276 0.835371 C\n0.433235 0.289276 0.335371 C\n0.657023 0.649803 0.563263 C\n0.210724 0.066765 0.164629 C\n0.566765 0.710724 0.335371 C\n0.933235 0.210724 0.835371 C\n0.350197 0.657023 0.436737 C\n0.157023 0.850197 0.063263 C\n0.842977 0.149803 0.063263 C\n0.649803 0.342977 0.436737 C\n0.789276 0.933235 0.164629 C\n0.289276 0.566765 0.664629 C\n0.149803 0.157023 0.936737 C\n0.850197 0.842977 0.936737 C\n0.710724 0.433235 0.664629 C\n0.342977 0.350197 0.563263 C\n0.700672 0.688135 0.651506 O\n0.555348 0.789661 0.288374 O\n0.311865 0.700672 0.348494 O\n0.789661 0.444652 0.711626 O\n0.944652 0.289661 0.788374 O\n0.299328 0.311865 0.651506 O\n0.289661 0.055348 0.211626 O\n0.188135 0.200672 0.848494 O\n0.444652 0.210339 0.288374 O\n0.710339 0.944652 0.211626 O\n0.688135 0.299328 0.348494 O\n0.210339 0.555348 0.711626 O\n0.055348 0.710339 0.788374 O\n0.811865 0.799328 0.848494 O\n0.200672 0.811865 0.151506 O\n0.799328 0.188135 0.151506 O\n0.405817 0.905817 0.750000 F\n0.400634 0.894742 0.028474 F\n0.987068 0.801795 0.523746 F\n0.000000 0.000000 0.786976 F\n0.017785 0.219100 0.237733 F\n0.280900 0.482215 0.262267 F\n0.500000 0.500000 0.286976 F\n0.982215 0.780900 0.237733 F\n0.076289 0.639179 0.391640 F\n0.394742 0.900634 0.471526 F\n0.752890 0.186375 0.618354 F\n0.639179 0.923711 0.608360 F\n0.247110 0.813625 0.618354 F\n0.594183 0.094183 0.750000 F\n0.813625 0.752890 0.381646 F\n0.860821 0.423711 0.108360 F\n0.780900 0.017785 0.762267 F\n0.905817 0.594183 0.250000 F\n0.094183 0.405817 0.250000 F\n0.198205 0.987068 0.476254 F\n0.487068 0.698205 0.023746 F\n0.605258 0.099366 0.471526 F\n0.186375 0.247110 0.381646 F\n0.360821 0.076289 0.608360 F\n0.000000 0.000000 0.213024 F\n0.219100 0.982215 0.762267 F\n0.139179 0.576289 0.108360 F\n0.698205 0.512932 0.976254 F\n0.301795 0.487068 0.976254 F\n0.252890 0.313625 0.118354 F\n0.894742 0.599366 0.971526 F\n0.105258 0.400634 0.971526 F\n0.099366 0.394742 0.528474 F\n0.801795 0.012932 0.476254 F\n0.423711 0.139179 0.891640 F\n0.599366 0.105258 0.028474 F\n0.512932 0.301795 0.023746 F\n0.576289 0.860821 0.891640 F\n0.686375 0.252890 0.881646 F\n0.313625 0.747110 0.881646 F\n0.482215 0.719100 0.737733 F\n0.719100 0.517785 0.262267 F\n0.012932 0.198205 0.523746 F\n0.517785 0.280900 0.737733 F\n0.747110 0.686375 0.118354 F\n0.500000 0.500000 0.713024 F\n0.900634 0.605258 0.528474 F\n0.923711 0.360821 0.391640 F\n",
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"elements": [
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],
"chemical_system": "C-F-Ir-O-Sb",
"density": 3.769950837894706,
"density_atomic": 0.05629030258944506,
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"volume_molar": 10.698362742731472,
"formula_full": "Sb8 Ir8 C16 O16 F48",
"formula_reduced": "SbIrC2(OF3)2",
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"updated_at": "2021-11-28T01:38:00.253000Z",
"spacegroup": 118
},
{
"id": "mp-541877",
"created_at": "2022-09-04T14:47:10.851244Z",
"structure_string": "Ta2 Te2 Cl18\n1.0\n6.673818 0.000000 0.000000\n-0.170499 9.693543 0.000000\n-3.196017 -3.346659 10.820626\nTa Te Cl\n2 2 18\ndirect\n0.861758 0.734908 0.289776 Ta\n0.138242 0.265092 0.710224 Ta\n0.703633 0.663153 0.834737 Te\n0.296367 0.336847 0.165263 Te\n0.112717 0.743291 0.470424 Cl\n0.887283 0.256709 0.529576 Cl\n0.722281 0.496802 0.288080 Cl\n0.277719 0.503198 0.711920 Cl\n0.000196 0.945283 0.274034 Cl\n0.999804 0.054717 0.725966 Cl\n0.089217 0.601084 0.170821 Cl\n0.910783 0.398916 0.829179 Cl\n0.607144 0.692596 0.087218 Cl\n0.392856 0.307404 0.912782 Cl\n0.621942 0.844374 0.383534 Cl\n0.378058 0.155626 0.616466 Cl\n0.032919 0.794233 0.934029 Cl\n0.967081 0.205767 0.065971 Cl\n0.722567 0.634513 0.634594 Cl\n0.277433 0.365487 0.365406 Cl\n0.525929 0.871644 0.840485 Cl\n0.474071 0.128356 0.159515 Cl\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Ta2 Te2 Cl18",
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"updated_at": "2021-11-28T01:37:56.234000Z",
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}
]
}