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{
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{
"id": "mp-554752",
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"structure_string": "Rb2 Li14 Si4 O16\n1.0\n3.204797 7.879133 0.000000\n-3.204797 7.879133 0.000000\n0.000000 0.070690 7.828949\nRb Li Si O\n2 14 4 16\ndirect\n0.244826 0.244826 0.530473 Rb\n0.755174 0.755174 0.469527 Rb\n0.678605 0.187267 0.631394 Li\n0.812733 0.321395 0.368606 Li\n0.187267 0.678605 0.631394 Li\n0.932263 0.932263 0.286973 Li\n0.073043 0.557369 0.129572 Li\n0.321395 0.812733 0.368606 Li\n0.067737 0.067737 0.713027 Li\n0.500000 0.500000 0.000000 Li\n0.557369 0.073043 0.129572 Li\n0.642324 0.642324 0.135438 Li\n0.442631 0.926957 0.870428 Li\n0.926957 0.442631 0.870428 Li\n0.357676 0.357676 0.864562 Li\n0.000000 0.000000 0.000000 Li\n0.429362 0.429362 0.292714 Si\n0.570638 0.570638 0.707286 Si\n0.853424 0.853424 0.859983 Si\n0.146576 0.146576 0.140017 Si\n0.872218 0.872218 0.068304 O\n0.381301 0.815093 0.606293 O\n0.947848 0.947848 0.763532 O\n0.467474 0.467474 0.749851 O\n0.979204 0.413661 0.193788 O\n0.615956 0.615956 0.897894 O\n0.052152 0.052152 0.236468 O\n0.127782 0.127782 0.931696 O\n0.586339 0.020796 0.806212 O\n0.184907 0.618699 0.393707 O\n0.384044 0.384044 0.102106 O\n0.618699 0.184907 0.393707 O\n0.815093 0.381301 0.606293 O\n0.020796 0.586339 0.806212 O\n0.413661 0.979204 0.193788 O\n0.532526 0.532526 0.250149 O\n",
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},
{
"id": "mp-8449",
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"structure_string": "Rb4 Li4 Si2 O8\n1.0\n5.520191 0.000000 0.000000\n0.427100 5.688727 0.000000\n2.231790 0.808686 8.525763\nRb Li Si O\n4 4 2 8\ndirect\n0.476749 0.850540 0.731295 Rb\n0.523251 0.149460 0.268705 Rb\n0.792135 0.728439 0.017948 Rb\n0.207865 0.271561 0.982052 Rb\n0.932093 0.188489 0.438174 Li\n0.067907 0.811511 0.561826 Li\n0.697033 0.593386 0.418425 Li\n0.302967 0.406614 0.581575 Li\n0.145630 0.687532 0.281510 Si\n0.854370 0.312468 0.718490 Si\n0.998603 0.557789 0.720009 O\n0.001397 0.442211 0.279991 O\n0.918435 0.867086 0.380851 O\n0.081565 0.132914 0.619149 O\n0.270772 0.797354 0.102443 O\n0.729228 0.202646 0.897557 O\n0.356602 0.641155 0.390376 O\n0.643398 0.358845 0.609624 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Rb4 Li4 Si2 O8",
"formula_reduced": "Rb2Li2SiO4",
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"updated_at": "2021-11-28T01:36:13.615000Z",
"spacegroup": 2
},
{
"id": "mp-1113973",
"created_at": "2022-09-04T14:47:10.730177Z",
"structure_string": "Rb2 Li1 Sm1 Cl6\n1.0\n0.000000 5.293347 5.293347\n5.293347 0.000000 5.293347\n5.293347 5.293347 0.000000\nRb Li Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.745586 0.254414 0.254414 Cl\n0.254414 0.254414 0.745586 Cl\n0.254414 0.745586 0.745586 Cl\n0.254414 0.745586 0.254414 Cl\n0.745586 0.254414 0.745586 Cl\n0.745586 0.745586 0.254414 Cl\n",
"nsites": 10,
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"elements": [
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],
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"volume": 296.6341103356505,
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"formula_full": "Rb2 Li1 Sm1 Cl6",
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"spacegroup": 225
},
{
"id": "mp-1110707",
"created_at": "2022-09-04T14:41:20.934340Z",
"structure_string": "Rb2 Li1 Ta1 Br6\n1.0\n0.000000 5.399769 5.399769\n5.399769 0.000000 5.399769\n5.399769 5.399769 0.000000\nRb Li Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.755656 0.244344 0.244344 Br\n0.244344 0.244344 0.755656 Br\n0.244344 0.755656 0.755656 Br\n0.244344 0.755656 0.244344 Br\n0.755656 0.244344 0.755656 Br\n0.755656 0.755656 0.244344 Br\n",
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],
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"volume": 314.88758596887175,
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"formula_full": "Rb2 Li1 Ta1 Br6",
"formula_reduced": "Rb2LiTaBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:16.699000Z",
"spacegroup": 225
},
{
"id": "mp-1110667",
"created_at": "2022-09-04T14:44:25.092983Z",
"structure_string": "Rb2 Li1 Ta1 Cl6\n1.0\n0.000000 5.092425 5.092425\n5.092425 0.000000 5.092425\n5.092425 5.092425 0.000000\nRb Li Ta Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.755896 0.244104 0.244104 Cl\n0.244104 0.244104 0.755896 Cl\n0.244104 0.755896 0.755896 Cl\n0.244104 0.755896 0.244104 Cl\n0.755896 0.244104 0.755896 Cl\n0.755896 0.755896 0.244104 Cl\n",
"nsites": 10,
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"elements": [
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],
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"volume": 264.12160047780856,
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"formula_full": "Rb2 Li1 Ta1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -46.00360735,
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"updated_at": "2021-11-28T01:36:36.397000Z",
"spacegroup": 225
},
{
"id": "mp-1110650",
"created_at": "2022-09-04T14:42:10.981681Z",
"structure_string": "Rb2 Li1 Ta1 F6\n1.0\n0.000000 4.262276 4.262276\n4.262276 0.000000 4.262276\n4.262276 4.262276 0.000000\nRb Li Ta F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.247324 0.247324 0.752676 F\n0.247324 0.752676 0.752676 F\n0.752676 0.752676 0.247324 F\n0.247324 0.752676 0.247324 F\n0.752676 0.247324 0.752676 F\n0.752676 0.247324 0.247324 F\n",
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"elements": [
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],
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"density": 5.069738389493083,
"density_atomic": 0.06457215764586,
"volume": 154.8655080544787,
"volume_molar": 9.326218883729847,
"formula_full": "Rb2 Li1 Ta1 F6",
"formula_reduced": "Rb2LiTaF6",
"formula_anonymous": "ABC2D6",
"energy": -56.78913555,
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"updated_at": "2021-11-28T01:35:36.181000Z",
"spacegroup": 225
},
{
"id": "mp-1110745",
"created_at": "2022-09-04T14:47:02.138544Z",
"structure_string": "Rb2 Li1 Ta1 I6\n1.0\n0.000000 5.841092 5.841092\n5.841092 0.000000 5.841092\n5.841092 5.841092 0.000000\nRb Li Ta I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.756336 0.243664 0.243664 I\n0.243664 0.243664 0.756336 I\n0.243664 0.756336 0.756336 I\n0.243664 0.756336 0.243664 I\n0.756336 0.243664 0.756336 I\n0.756336 0.756336 0.243664 I\n",
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],
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"volume": 398.57690967774283,
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"formula_full": "Rb2 Li1 Ta1 I6",
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{
"id": "mp-556085",
"created_at": "2022-09-04T14:44:09.194443Z",
"structure_string": "Rb8 Li4 Ta4 S16\n1.0\n7.204338 0.000000 0.000000\n1.305007 11.492487 0.000000\n0.502873 3.789262 11.439695\nRb Li Ta S\n8 4 4 16\ndirect\n0.683475 0.096941 0.249472 Rb\n0.735312 0.623520 0.723249 Rb\n0.248898 0.845160 0.142529 Rb\n0.751172 0.650507 0.349464 Rb\n0.316525 0.903059 0.750528 Rb\n0.248828 0.349493 0.650536 Rb\n0.264688 0.376480 0.276751 Rb\n0.751102 0.154840 0.857471 Rb\n0.780620 0.478437 0.071556 Li\n0.824213 0.988806 0.585253 Li\n0.175787 0.011194 0.414747 Li\n0.219380 0.521563 0.928444 Li\n0.216177 0.230765 0.014541 Ta\n0.776645 0.272512 0.485386 Ta\n0.223355 0.727488 0.514614 Ta\n0.783823 0.769235 0.985459 Ta\n0.535148 0.660475 0.994276 S\n0.967050 0.373070 0.940827 S\n0.237281 0.621246 0.709883 S\n0.052678 0.146927 0.531730 S\n0.266724 0.105772 0.901115 S\n0.169632 0.117792 0.204941 S\n0.464852 0.339525 0.005724 S\n0.830368 0.882208 0.795059 S\n0.252021 0.600203 0.403188 S\n0.032950 0.626930 0.059173 S\n0.762719 0.378754 0.290117 S\n0.733276 0.894228 0.098885 S\n0.547468 0.144455 0.531118 S\n0.452532 0.855545 0.468882 S\n0.747979 0.399797 0.596812 S\n0.947322 0.853073 0.468270 S\n",
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"elements": [
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"volume": 947.1582509434061,
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"formula_full": "Rb8 Li4 Ta4 S16",
"formula_reduced": "Rb2LiTaS4",
"formula_anonymous": "ABC2D4",
"energy": -177.59214681,
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"updated_at": "2021-11-28T01:36:38.683000Z",
"spacegroup": 2
},
{
"id": "mp-1113974",
"created_at": "2022-09-04T14:45:01.460462Z",
"structure_string": "Rb2 Li1 Tb1 Cl6\n1.0\n0.000000 5.251206 5.251206\n5.251206 0.000000 5.251206\n5.251206 5.251206 0.000000\nRb Li Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.747929 0.252071 0.252071 Cl\n0.252071 0.252071 0.747929 Cl\n0.252071 0.747929 0.747929 Cl\n0.252071 0.747929 0.252071 Cl\n0.747929 0.252071 0.747929 Cl\n0.747929 0.747929 0.252071 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Li-Rb-Tb",
"density": 3.1508330979134787,
"density_atomic": 0.0345297025766928,
"volume": 289.6057380682421,
"volume_molar": 17.440465195506444,
"formula_full": "Rb2 Li1 Tb1 Cl6",
"formula_reduced": "Rb2LiTbCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.21404044,
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"updated_at": "2021-11-28T01:36:46.138000Z",
"spacegroup": 225
},
{
"id": "mp-556675",
"created_at": "2022-09-04T14:39:46.532464Z",
"structure_string": "Rb2 Li14 Tb3 O14\n1.0\n-3.741169 4.095526 6.596406\n3.741169 -4.095526 6.596406\n3.741169 4.095526 -6.596406\nRb Li Tb O\n2 14 3 14\ndirect\n0.500000 0.234810 0.734810 Rb\n0.500000 0.765190 0.265190 Rb\n0.711252 0.592586 0.571118 Li\n0.978532 0.859866 0.571118 Li\n0.288748 0.407414 0.428882 Li\n0.711252 0.140134 0.118666 Li\n0.978532 0.407414 0.118666 Li\n0.021468 0.592586 0.881334 Li\n0.122296 0.768459 0.353837 Li\n0.154518 0.500000 0.654518 Li\n0.585379 0.231541 0.353837 Li\n0.021468 0.140134 0.428882 Li\n0.414621 0.768459 0.646163 Li\n0.845482 0.500000 0.345482 Li\n0.877704 0.231541 0.646163 Li\n0.288748 0.859866 0.881334 Li\n0.000000 0.000000 0.000000 Tb\n0.270436 0.270436 0.000000 Tb\n0.729564 0.729564 0.000000 Tb\n0.248361 0.949941 0.701581 O\n0.000000 0.702026 0.702026 O\n0.751639 0.050059 0.298419 O\n0.847967 0.627474 0.220494 O\n0.152033 0.372526 0.779506 O\n0.315663 0.131278 0.184385 O\n0.751639 0.453220 0.701581 O\n0.684337 0.868722 0.815615 O\n0.248361 0.546780 0.298419 O\n0.053107 0.868722 0.184385 O\n0.406980 0.627474 0.779506 O\n0.946893 0.131278 0.815615 O\n0.000000 0.297974 0.297974 O\n0.593020 0.372526 0.220494 O\n",
"nsites": 33,
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"elements": [
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],
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"volume": 404.28197975981703,
"volume_molar": 7.377706026803301,
"formula_full": "Rb2 Li14 Tb3 O14",
"formula_reduced": "Rb2Li14Tb3O14",
"formula_anonymous": "A2B3C14D14",
"energy": -188.89195022,
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"updated_at": "2021-11-28T01:34:23.244000Z",
"spacegroup": 71
},
{
"id": "mp-1235763",
"created_at": "2022-09-04T14:47:20.714095Z",
"structure_string": "Rb2 Li1 Tc2 O8\n1.0\n2.640034 2.856053 6.914236\n-5.688101 0.405834 0.009468\n0.434398 -6.288499 0.058274\nRb Li Tc O\n2 1 2 8\ndirect\n0.259852 0.593722 0.456572 Rb\n0.703345 0.313740 0.572327 Rb\n0.117517 0.719092 0.974852 Li\n0.765235 0.844717 0.121218 Tc\n0.238910 0.160661 0.873646 Tc\n0.913930 0.676525 0.092208 O\n0.324858 0.080993 0.143510 O\n0.610271 0.691430 0.245697 O\n0.904601 0.155008 0.299758 O\n0.064723 0.851263 0.696679 O\n0.396334 0.255852 0.732423 O\n0.636084 0.864100 0.844402 O\n0.139344 0.397064 0.915460 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Tc",
"O"
],
"chemical_system": "Li-O-Rb-Tc",
"density": 3.3701961551052646,
"density_atomic": 0.052572259159468684,
"volume": 247.2787018828084,
"volume_molar": 11.454978074525764,
"formula_full": "Rb2 Li1 Tc2 O8",
"formula_reduced": "Rb2Li(TcO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -91.361209,
"energy_per_atom": -7.027785307692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.865209,
"band_gap": 0.0058,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.158000Z",
"spacegroup": 1
},
{
"id": "mp-1235807",
"created_at": "2022-09-04T14:40:18.463344Z",
"structure_string": "Rb2 Li1 Tc2 O8\n1.0\n2.812913 3.163572 6.641936\n-5.700479 0.071417 -0.003704\n0.083054 -6.394179 -0.001643\nRb Li Tc O\n2 1 2 8\ndirect\n0.241153 0.620853 0.372237 Rb\n0.739077 0.369316 0.619303 Rb\n0.321333 0.664784 0.914489 Li\n0.745721 0.872601 0.123111 Tc\n0.261631 0.131608 0.880425 Tc\n0.893272 0.723006 0.086453 O\n0.400739 0.072957 0.154404 O\n0.584618 0.680708 0.236430 O\n0.893803 0.170107 0.307626 O\n0.127415 0.815777 0.706553 O\n0.401580 0.325723 0.744837 O\n0.584754 0.903733 0.848851 O\n0.129908 0.315495 0.921950 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Tc",
"O"
],
"chemical_system": "Li-O-Rb-Tc",
"density": 3.4442669697502377,
"density_atomic": 0.05372770231009054,
"volume": 241.96084033093825,
"volume_molar": 11.208632606775346,
"formula_full": "Rb2 Li1 Tc2 O8",
"formula_reduced": "Rb2Li(TcO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -91.24419299,
"energy_per_atom": -7.018784076153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.74819299,
"band_gap": 0.0601,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0082694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.992000Z",
"spacegroup": 5
}
]
}