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{
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"results": [
{
"id": "mp-11115",
"created_at": "2022-09-04T14:39:34.108207Z",
"structure_string": "Rb2 Cu2 Pd2 Se10\n1.0\n7.423940 0.000000 0.000000\n0.000000 6.379937 0.000000\n0.000000 2.098051 9.063422\nRb Cu Pd Se\n2 2 2 10\ndirect\n0.750000 0.746239 0.051052 Rb\n0.250000 0.253761 0.948948 Rb\n0.750000 0.889636 0.609194 Cu\n0.250000 0.110364 0.390806 Cu\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.250000 0.955216 0.651571 Se\n0.991161 0.313735 0.291098 Se\n0.750000 0.273529 0.632743 Se\n0.250000 0.726471 0.367257 Se\n0.508839 0.313735 0.291098 Se\n0.250000 0.700724 0.115471 Se\n0.750000 0.299276 0.884529 Se\n0.750000 0.044784 0.348429 Se\n0.008839 0.686265 0.708902 Se\n0.491161 0.686265 0.708902 Se\n",
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"spacegroup": 11
},
{
"id": "mp-1113795",
"created_at": "2022-09-04T14:47:05.281783Z",
"structure_string": "Rb2 Cu1 Ru1 F6\n1.0\n0.000000 4.256436 4.256436\n4.256436 0.000000 4.256436\n4.256436 4.256436 0.000000\nRb Cu Ru F\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 Cu\n0.000000 0.000000 0.000000 Ru\n0.756800 0.243200 0.243200 F\n0.243200 0.243200 0.756800 F\n0.243200 0.756800 0.756800 F\n0.243200 0.756800 0.243200 F\n0.756800 0.243200 0.756800 F\n0.756800 0.756800 0.243200 F\n",
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"elements": [
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],
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"density": 4.840063624562922,
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"volume": 154.22980829663322,
"volume_molar": 9.28793614950141,
"formula_full": "Rb2 Cu1 Ru1 F6",
"formula_reduced": "Rb2CuRuF6",
"formula_anonymous": "ABC2D6",
"energy": -49.09796569999999,
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"updated_at": "2021-11-28T01:37:56.853000Z",
"spacegroup": 225
},
{
"id": "mp-1210243",
"created_at": "2022-09-04T14:47:26.332709Z",
"structure_string": "Rb4 Cu2 S4 O28\n1.0\n-6.394818 0.000000 1.516983\n0.196860 0.000000 -7.961103\n0.000000 -13.892926 0.000000\nRb Cu S O\n4 2 4 28\ndirect\n0.848914 0.631567 0.145349 Rb\n0.151086 0.368433 0.854651 Rb\n0.151086 0.868433 0.645349 Rb\n0.848914 0.131567 0.354651 Rb\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.747908 0.595714 0.856254 S\n0.252092 0.404286 0.143746 S\n0.252092 0.904286 0.356254 S\n0.747908 0.095714 0.643746 S\n0.546680 0.618614 0.825554 O\n0.453320 0.381386 0.174446 O\n0.453320 0.881386 0.325554 O\n0.546680 0.118614 0.674446 O\n0.747037 0.957925 0.574516 O\n0.252963 0.042075 0.425484 O\n0.252963 0.542075 0.074516 O\n0.747037 0.457925 0.925484 O\n0.333090 0.916070 0.894842 O\n0.666910 0.083930 0.105158 O\n0.666910 0.583930 0.394842 O\n0.333090 0.416070 0.605158 O\n0.848374 0.780106 0.939296 O\n0.151626 0.219894 0.060704 O\n0.151626 0.719894 0.439296 O\n0.848374 0.280106 0.560704 O\n0.410662 0.591532 0.610518 O\n0.589338 0.408468 0.389482 O\n0.589338 0.908468 0.110518 O\n0.410662 0.091532 0.889482 O\n0.805327 0.926007 0.911537 O\n0.194673 0.073993 0.088463 O\n0.194673 0.573993 0.411537 O\n0.805327 0.426007 0.588463 O\n0.911978 0.620209 0.783217 O\n0.088022 0.379792 0.216783 O\n0.088022 0.879791 0.283217 O\n0.911978 0.120208 0.716783 O\n",
"nsites": 38,
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"elements": [
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"Cu",
"S",
"O"
],
"chemical_system": "Cu-O-Rb-S",
"density": 2.4683744666434726,
"density_atomic": 0.05404350209516977,
"volume": 703.1372602960221,
"volume_molar": 11.143135671324748,
"formula_full": "Rb4 Cu2 S4 O28",
"formula_reduced": "Rb2Cu(SO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -202.42272252,
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"updated_at": "2021-11-28T01:38:00.751000Z",
"spacegroup": 14
},
{
"id": "mp-1110719",
"created_at": "2022-09-04T14:47:14.687434Z",
"structure_string": "Rb2 Cu1 Sb1 Br6\n1.0\n0.000000 5.487481 5.487481\n5.487481 0.000000 5.487481\n5.487481 5.487481 0.000000\nRb Cu Sb 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 Cu\n0.000000 0.000000 0.000000 Sb\n0.741801 0.258199 0.258199 Br\n0.258199 0.258199 0.741801 Br\n0.258199 0.741801 0.741801 Br\n0.258199 0.741801 0.258199 Br\n0.741801 0.258199 0.741801 Br\n0.741801 0.741801 0.258199 Br\n",
"nsites": 10,
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"elements": [
"Rb",
"Cu",
"Sb",
"Br"
],
"chemical_system": "Br-Cu-Rb-Sb",
"density": 4.198871056682045,
"density_atomic": 0.030258745298559115,
"volume": 330.4829695128234,
"volume_molar": 19.902149611890113,
"formula_full": "Rb2 Cu1 Sb1 Br6",
"formula_reduced": "Rb2CuSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.30797104,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.949000Z",
"spacegroup": 225
},
{
"id": "mp-1110686",
"created_at": "2022-09-04T14:46:32.395745Z",
"structure_string": "Rb2 Cu1 Sb1 Cl6\n1.0\n0.000000 5.207024 5.207024\n5.207024 0.000000 5.207024\n5.207024 5.207024 0.000000\nRb Cu Sb 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 Cu\n0.000000 0.000000 0.000000 Sb\n0.742352 0.257648 0.257648 Cl\n0.257648 0.257648 0.742352 Cl\n0.257648 0.742352 0.742352 Cl\n0.257648 0.742352 0.257648 Cl\n0.742352 0.257648 0.742352 Cl\n0.742352 0.742352 0.257648 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Cu",
"Sb",
"Cl"
],
"chemical_system": "Cl-Cu-Rb-Sb",
"density": 3.3460451219210126,
"density_atomic": 0.035416143291163785,
"volume": 282.3571137542514,
"volume_molar": 17.003942836154337,
"formula_full": "Rb2 Cu1 Sb1 Cl6",
"formula_reduced": "Rb2CuSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.16317685,
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"updated_at": "2021-11-28T01:37:34.065000Z",
"spacegroup": 225
},
{
"id": "mp-1110659",
"created_at": "2022-09-04T14:46:27.919306Z",
"structure_string": "Rb2 Cu1 Sb1 F6\n1.0\n6.326863 -0.000000 -0.000000\n3.163432 5.479224 -0.000000\n3.163432 1.826408 5.165862\nRb Cu Sb 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 Cu\n0.000000 0.000000 0.000000 Sb\n0.248478 0.751522 0.248478 F\n0.751522 0.751522 0.248478 F\n0.751522 0.248478 0.751522 F\n0.751522 0.248478 0.248478 F\n0.248478 0.751522 0.751522 F\n0.248478 0.248478 0.751522 F\n",
"nsites": 10,
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"elements": [
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"Sb",
"F"
],
"chemical_system": "Cu-F-Rb-Sb",
"density": 4.360246168146518,
"density_atomic": 0.0558405534071789,
"volume": 179.08131975487177,
"volume_molar": 10.784529150504063,
"formula_full": "Rb2 Cu1 Sb1 F6",
"formula_reduced": "Rb2CuSbF6",
"formula_anonymous": "ABC2D6",
"energy": -46.46086218,
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"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 225
},
{
"id": "mp-1110762",
"created_at": "2022-09-04T14:42:00.393687Z",
"structure_string": "Rb2 Cu1 Sb1 I6\n1.0\n0.000000 5.894278 5.894278\n5.894278 0.000000 5.894278\n5.894278 5.894278 0.000000\nRb Cu Sb 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 Cu\n0.000000 0.000000 0.000000 Sb\n0.741738 0.258262 0.258262 I\n0.258262 0.258262 0.741738 I\n0.258262 0.741738 0.741738 I\n0.258262 0.741738 0.258262 I\n0.741738 0.258262 0.741738 I\n0.741738 0.741738 0.258262 I\n",
"nsites": 10,
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"elements": [
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"Cu",
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"I"
],
"chemical_system": "Cu-I-Rb-Sb",
"density": 4.53148175892112,
"density_atomic": 0.024416204774781004,
"volume": 409.5640617467623,
"volume_molar": 24.664524300763343,
"formula_full": "Rb2 Cu1 Sb1 I6",
"formula_reduced": "Rb2CuSbI6",
"formula_anonymous": "ABC2D6",
"energy": -28.83704668,
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"updated_at": "2021-11-28T01:35:37.721000Z",
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},
{
"id": "mp-1195291",
"created_at": "2022-09-04T14:39:12.119374Z",
"structure_string": "Rb8 Cu8 Sb8 S20\n1.0\n10.462448 0.000000 0.000000\n0.000000 6.683865 0.000000\n0.000000 2.850910 16.521912\nRb Cu Sb S\n8 8 8 20\ndirect\n0.358889 0.239410 0.462063 Rb\n0.858889 0.260590 0.537937 Rb\n0.641111 0.760590 0.537937 Rb\n0.141111 0.739410 0.462063 Rb\n0.116687 0.734830 0.067105 Rb\n0.616687 0.765170 0.932895 Rb\n0.883313 0.265170 0.932895 Rb\n0.383313 0.234830 0.067105 Rb\n0.360727 0.576830 0.253980 Cu\n0.860727 0.923170 0.746020 Cu\n0.639273 0.423170 0.746020 Cu\n0.139273 0.076830 0.253980 Cu\n0.648267 0.522222 0.353919 Cu\n0.148267 0.977778 0.646081 Cu\n0.351733 0.477778 0.646081 Cu\n0.851733 0.022222 0.353919 Cu\n0.536767 0.010881 0.283356 Sb\n0.036767 0.489119 0.716644 Sb\n0.463233 0.989119 0.716644 Sb\n0.963233 0.510881 0.283356 Sb\n0.649914 0.619092 0.182534 Sb\n0.149914 0.880908 0.817466 Sb\n0.350086 0.380908 0.817466 Sb\n0.850086 0.119092 0.182534 Sb\n0.659102 0.174293 0.384370 S\n0.159102 0.325707 0.615630 S\n0.340898 0.825707 0.615630 S\n0.840898 0.674293 0.384370 S\n0.462423 0.692893 0.368373 S\n0.962423 0.807107 0.631627 S\n0.537577 0.307107 0.631627 S\n0.037577 0.192893 0.368373 S\n0.445450 0.718913 0.123941 S\n0.945450 0.781087 0.876059 S\n0.554550 0.281087 0.876059 S\n0.054550 0.218913 0.123941 S\n0.343161 0.220198 0.267529 S\n0.843161 0.279802 0.732471 S\n0.656839 0.779802 0.732471 S\n0.156839 0.720198 0.267529 S\n0.806732 0.856036 0.096842 S\n0.306732 0.643964 0.903158 S\n0.193268 0.143964 0.903158 S\n0.693268 0.356036 0.096842 S\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Cu-Rb-S-Sb",
"density": 4.0350237074357365,
"density_atomic": 0.038083020791755795,
"volume": 1155.3705322011933,
"volume_molar": 15.813190851981137,
"formula_full": "Rb8 Cu8 Sb8 S20",
"formula_reduced": "Rb2Cu2Sb2S5",
"formula_anonymous": "A2B2C2D5",
"energy": -191.50372232,
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"updated_at": "2021-11-28T01:34:37.291000Z",
"spacegroup": 14
},
{
"id": "mp-1104573",
"created_at": "2022-09-04T14:41:09.627551Z",
"structure_string": "Rb1 Cu2 Se2 O10\n1.0\n-4.904316 -3.122930 0.000000\n4.904316 -3.122930 0.000000\n0.467304 3.122930 7.719032\nRb Cu Se O\n1 2 2 10\ndirect\n0.000000 0.500000 0.500000 Rb\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.797441 0.937251 0.734691 Se\n0.202559 0.062749 0.265309 Se\n0.000607 0.828124 0.828730 O\n0.999393 0.171876 0.171270 O\n0.687949 0.834473 0.522423 O\n0.312051 0.165527 0.477577 O\n0.514102 0.826683 0.793751 O\n0.967068 0.279649 0.793751 O\n0.485898 0.173317 0.206249 O\n0.032932 0.720351 0.206249 O\n0.641053 0.314872 0.955925 O\n0.358947 0.685128 0.044075 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "Cu-O-Rb-Se",
"density": 3.725456566250072,
"density_atomic": 0.06343920428768772,
"volume": 236.44684967953168,
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"formula_full": "Rb1 Cu2 Se2 O10",
"formula_reduced": "RbCu2(SeO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -81.9547404,
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"updated_at": "2021-11-28T01:35:12.816000Z",
"spacegroup": 12
},
{
"id": "mp-14885",
"created_at": "2022-09-04T14:42:17.656491Z",
"structure_string": "Rb4 Cu4 Si16 O38\n1.0\n8.503152 0.000000 0.000000\n0.000000 9.984277 0.000000\n0.000000 1.022907 11.645300\nRb Cu Si O\n4 4 16 38\ndirect\n0.750000 0.531316 0.439418 Rb\n0.250000 0.468684 0.560582 Rb\n0.250000 0.104114 0.026947 Rb\n0.750000 0.895886 0.973053 Rb\n0.492625 0.154676 0.518664 Cu\n0.992625 0.845324 0.481336 Cu\n0.507375 0.845324 0.481336 Cu\n0.007375 0.154676 0.518664 Cu\n0.438096 0.806832 0.226268 Si\n0.938096 0.193168 0.773732 Si\n0.561904 0.193168 0.773732 Si\n0.061904 0.806832 0.226268 Si\n0.435435 0.434419 0.887813 Si\n0.935435 0.565581 0.112187 Si\n0.564565 0.565581 0.112187 Si\n0.064565 0.434419 0.887813 Si\n0.063960 0.927783 0.735816 Si\n0.563960 0.072217 0.264184 Si\n0.936040 0.072217 0.264184 Si\n0.436040 0.927783 0.735816 Si\n0.432762 0.340117 0.285017 Si\n0.932762 0.659883 0.714983 Si\n0.567238 0.659883 0.714983 Si\n0.067238 0.340117 0.285017 Si\n0.750000 0.158893 0.780227 O\n0.250000 0.841107 0.219773 O\n0.250000 0.387539 0.259691 O\n0.750000 0.612461 0.740309 O\n0.250000 0.396539 0.906983 O\n0.750000 0.603461 0.093017 O\n0.977355 0.953066 0.179117 O\n0.477355 0.046934 0.820883 O\n0.022645 0.046934 0.820883 O\n0.522645 0.953066 0.179117 O\n0.993576 0.747361 0.347619 O\n0.493576 0.252639 0.652381 O\n0.006424 0.252639 0.652381 O\n0.506424 0.747361 0.347619 O\n0.537404 0.794811 0.786138 O\n0.037404 0.205189 0.213862 O\n0.462596 0.205189 0.213862 O\n0.962596 0.794811 0.786138 O\n0.525550 0.292201 0.876684 O\n0.025550 0.707799 0.123316 O\n0.474450 0.707799 0.123316 O\n0.974450 0.292201 0.876684 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.250000 0.890863 0.751558 O\n0.750000 0.109137 0.248442 O\n0.978986 0.683559 0.581976 O\n0.478986 0.316441 0.418024 O\n0.021014 0.316441 0.418024 O\n0.521014 0.683559 0.581976 O\n0.012314 0.972765 0.602706 O\n0.512314 0.027235 0.397294 O\n0.987686 0.027235 0.397294 O\n0.487686 0.972765 0.602706 O\n0.044681 0.537822 0.774111 O\n0.544681 0.462178 0.225889 O\n0.955319 0.462178 0.225889 O\n0.455319 0.537822 0.774111 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cu-O-Rb-Si",
"density": 2.777025648302891,
"density_atomic": 0.06271110373188218,
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"formula_full": "Rb4 Cu4 Si16 O38",
"formula_reduced": "Rb2Cu2Si8O19",
"formula_anonymous": "A2B2C8D19",
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"energy_per_atom": -7.6241847577419355,
"energy_above_hull": null,
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"energy_uncorrected": -446.59345498,
"band_gap": 0.6588,
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"is_magnetic": true,
"total_magnetization": 3.9959743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.600000Z",
"spacegroup": 11
},
{
"id": "mp-677813",
"created_at": "2022-09-04T14:43:13.561732Z",
"structure_string": "Rb4 Cu1 Si2 O7\n1.0\n6.386204 0.000000 0.000000\n-2.196333 6.838120 0.000000\n-1.316349 -3.561201 6.183919\nRb Cu Si O\n4 1 2 7\ndirect\n0.602065 0.359051 0.719482 Rb\n0.397935 0.640949 0.280518 Rb\n0.708726 0.235930 0.221579 Rb\n0.291274 0.764070 0.778421 Rb\n0.000000 0.000000 0.500000 Cu\n0.992904 0.856762 0.223691 Si\n0.007096 0.143238 0.776309 Si\n0.242001 0.010998 0.229730 O\n0.248860 0.163728 0.566363 O\n0.751140 0.836272 0.433637 O\n0.030241 0.377464 0.763738 O\n0.969759 0.622536 0.236262 O\n0.757999 0.989002 0.770270 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Cu-O-Rb-Si",
"density": 3.5269786285982003,
"density_atomic": 0.05184235695692049,
"volume": 270.0494503294593,
"volume_molar": 11.616255728890232,
"formula_full": "Rb4 Cu1 Si2 O7",
"formula_reduced": "Rb4CuSi2O7",
"formula_anonymous": "AB2C4D7",
"energy": -61.76984315999999,
"energy_per_atom": -4.412131654285714,
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"formation_energy": null,
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"total_magnetization": 0.9383564,
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"updated_at": "2021-11-28T01:36:12.124000Z",
"spacegroup": 2
},
{
"id": "mp-557618",
"created_at": "2022-09-04T14:42:19.302129Z",
"structure_string": "Rb4 Cu1 Si2 O7\n1.0\n6.265919 -0.016987 -1.164299\n-2.821328 5.940726 -2.978930\n0.037378 -0.007597 7.295546\nRb Cu Si O\n4 1 2 7\ndirect\n0.322432 0.077477 0.715109 Rb\n0.677568 0.922523 0.284891 Rb\n0.931446 0.456502 0.221880 Rb\n0.068554 0.543498 0.778120 Rb\n0.500000 0.500000 0.500000 Cu\n0.215392 0.080149 0.223221 Si\n0.784608 0.919851 0.776779 Si\n0.473447 0.241056 0.232415 O\n0.816887 0.730976 0.567479 O\n0.183113 0.269024 0.432521 O\n0.797527 0.141490 0.765591 O\n0.202473 0.858510 0.234409 O\n0.526553 0.758944 0.767585 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cu-O-Rb-Si",
"density": 3.510537193390951,
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"volume": 271.31421418061694,
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"formula_full": "Rb4 Cu1 Si2 O7",
"formula_reduced": "Rb4CuSi2O7",
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"updated_at": "2021-11-28T01:35:46.978000Z",
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}
]
}