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{
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{
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{
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"created_at": "2022-09-04T14:46:16.272337Z",
"structure_string": "Rb2 Ta1 Cu1 Cl6\n1.0\n7.152971 -0.000000 -0.000000\n3.576486 6.194655 -0.000000\n3.576486 2.064885 5.840376\nRb Ta Cu Cl\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 Ta\n0.000000 0.000000 0.000000 Cu\n0.253361 0.746639 0.253361 Cl\n0.746639 0.746639 0.253361 Cl\n0.746639 0.253361 0.746639 Cl\n0.746639 0.253361 0.253361 Cl\n0.253361 0.746639 0.746639 Cl\n0.253361 0.253361 0.746639 Cl\n",
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{
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{
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"structure_string": "Rb2 Ta1 Cu1 I6\n1.0\n0.000000 5.747519 5.747519\n5.747519 0.000000 5.747519\n5.747519 5.747519 0.000000\nRb Ta Cu 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 Ta\n0.000000 0.000000 0.000000 Cu\n0.748843 0.251157 0.251157 I\n0.251157 0.251157 0.748843 I\n0.251157 0.748843 0.748843 I\n0.251157 0.748843 0.251157 I\n0.748843 0.251157 0.748843 I\n0.748843 0.748843 0.251157 I\n",
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{
"id": "mp-1220008",
"created_at": "2022-09-04T14:40:35.236270Z",
"structure_string": "Rb2 Ta14 Cu6 O42\n1.0\n3.776043 -14.246072 0.000000\n3.776043 14.246072 0.000000\n0.000000 0.000000 7.680541\nRb Ta Cu O\n2 14 6 42\ndirect\n0.998623 0.001377 0.000000 Rb\n0.000247 0.999753 0.500000 Rb\n0.503806 0.004426 0.750202 Ta\n0.995574 0.496194 0.249798 Ta\n0.503806 0.004426 0.249798 Ta\n0.995574 0.496194 0.750202 Ta\n0.500098 0.499902 0.751653 Ta\n0.500098 0.499902 0.248347 Ta\n0.634430 0.861872 0.745664 Ta\n0.360117 0.132579 0.750636 Ta\n0.138128 0.365570 0.254336 Ta\n0.867421 0.639883 0.249364 Ta\n0.360117 0.132579 0.249364 Ta\n0.634430 0.861872 0.254336 Ta\n0.867421 0.639883 0.750636 Ta\n0.138128 0.365570 0.745664 Ta\n0.679480 0.320520 0.000000 Cu\n0.316881 0.683119 0.000000 Cu\n0.815207 0.184793 0.500000 Cu\n0.182563 0.817437 0.500000 Cu\n0.680102 0.319898 0.500000 Cu\n0.819520 0.180480 0.000000 Cu\n0.900492 0.099508 0.717352 O\n0.099215 0.900785 0.693829 O\n0.900492 0.099508 0.282648 O\n0.099215 0.900785 0.306171 O\n0.585819 0.810108 0.500000 O\n0.448889 0.195509 0.500000 O\n0.189892 0.414181 0.500000 O\n0.804491 0.551111 0.500000 O\n0.633001 0.003516 0.686488 O\n0.354718 0.984206 0.718487 O\n0.996484 0.366999 0.313512 O\n0.015794 0.645282 0.281513 O\n0.354718 0.984206 0.281513 O\n0.633001 0.003516 0.313512 O\n0.015794 0.645282 0.718487 O\n0.996484 0.366999 0.686488 O\n0.506691 0.493309 0.000000 O\n0.633944 0.366056 0.811630 O\n0.364192 0.635808 0.813628 O\n0.633944 0.366056 0.188370 O\n0.364192 0.635808 0.186372 O\n0.678824 0.943930 0.000000 O\n0.322386 0.083283 0.000000 O\n0.056070 0.321176 0.000000 O\n0.916717 0.677614 0.000000 O\n0.638878 0.737918 0.777280 O\n0.357681 0.259567 0.740963 O\n0.262082 0.361122 0.222720 O\n0.740433 0.642319 0.259037 O\n0.357681 0.259567 0.259037 O\n0.638878 0.737918 0.222720 O\n0.740433 0.642319 0.740963 O\n0.262082 0.361122 0.777280 O\n0.725039 0.274961 0.805169 O\n0.267702 0.732298 0.786920 O\n0.725039 0.274961 0.194831 O\n0.267702 0.732298 0.213080 O\n0.494093 0.505907 0.500000 O\n0.564793 0.087622 0.500000 O\n0.912378 0.435207 0.500000 O\n0.552372 0.012497 0.000000 O\n0.987503 0.447628 0.000000 O\n",
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{
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"structure_string": "Rb4 Ta2 Cu2 S8\n1.0\n0.000000 6.920789 12.163254\n2.806316 0.000000 12.163254\n2.806316 6.920789 0.000000\nRb Ta Cu S\n4 2 2 8\ndirect\n0.671945 0.681718 0.331998 Rb\n0.330253 0.312989 0.671340 Rb\n0.576337 0.568509 0.918657 Rb\n0.921155 0.936345 0.575938 Rb\n0.500990 0.501807 0.493996 Ta\n0.755876 0.746197 0.740793 Ta\n0.997650 0.998257 0.001692 Cu\n0.254482 0.243743 0.242292 Cu\n0.943412 0.665561 0.366215 S\n0.039533 0.351547 0.656909 S\n0.224776 0.883917 0.589164 S\n0.292693 0.599013 0.900508 S\n0.595153 0.298356 0.220935 S\n0.897935 0.207032 0.293814 S\n0.361074 0.028766 0.952280 S\n0.659254 0.951361 0.028845 S\n",
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{
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{
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{
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"spacegroup": 40
},
{
"id": "mp-664012",
"created_at": "2022-09-04T14:46:10.415193Z",
"structure_string": "Rb4 Ta2 Cu2 Se8\n1.0\n0.000000 7.147283 12.604893\n2.901212 0.000000 12.604893\n2.901212 7.147283 0.000000\nRb Ta Cu Se\n4 2 2 8\ndirect\n0.559686 0.546440 0.195894 Rb\n0.189643 0.203602 0.554414 Rb\n0.449944 0.440586 0.806218 Rb\n0.798230 0.806076 0.448919 Rb\n0.369390 0.382823 0.381361 Ta\n0.632020 0.620020 0.616014 Ta\n0.875078 0.878807 0.874555 Cu\n0.116650 0.132465 0.134203 Cu\n0.765376 0.091698 0.178063 Se\n0.470703 0.172131 0.087024 Se\n0.175564 0.464343 0.777355 Se\n0.086521 0.776228 0.461737 Se\n0.906449 0.231836 0.543745 Se\n0.832071 0.530754 0.226787 Se\n0.543083 0.817995 0.908377 Se\n0.219920 0.920918 0.830601 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Cu",
"Se"
],
"chemical_system": "Cu-Rb-Se-Ta",
"density": 4.645868773783135,
"density_atomic": 0.03060767772545821,
"volume": 522.7446571907628,
"volume_molar": 19.675261919629502,
"formula_full": "Rb4 Ta2 Cu2 Se8",
"formula_reduced": "Rb2TaCuSe4",
"formula_anonymous": "ABC2D4",
"energy": -82.94726225,
"energy_per_atom": -5.184203890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.17126225,
"band_gap": 1.9771,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.062000Z",
"spacegroup": 1
},
{
"id": "mp-11924",
"created_at": "2022-09-04T14:42:57.233344Z",
"structure_string": "Rb4 Ta2 Cu2 Se8\n1.0\n0.000000 7.147283 12.604893\n2.901212 0.000000 12.604893\n2.901212 7.147283 0.000000\nRb Ta Cu Se\n4 2 2 8\ndirect\n0.321129 0.321129 0.678871 Rb\n0.678871 0.678871 0.321129 Rb\n0.928871 0.928871 0.571129 Rb\n0.571129 0.571129 0.928871 Rb\n0.500000 0.500000 0.500000 Ta\n0.750000 0.750000 0.750000 Ta\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.299302 0.590348 0.896877 Se\n0.213473 0.896877 0.590348 Se\n0.896877 0.213473 0.299302 Se\n0.590348 0.299302 0.213473 Se\n0.659652 0.950698 0.036527 Se\n0.353123 0.036527 0.950698 Se\n0.036527 0.353123 0.659652 Se\n0.950698 0.659652 0.353123 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Cu",
"Se"
],
"chemical_system": "Cu-Rb-Se-Ta",
"density": 4.645868773783135,
"density_atomic": 0.03060767772545821,
"volume": 522.7446571907628,
"volume_molar": 19.675261919629502,
"formula_full": "Rb4 Ta2 Cu2 Se8",
"formula_reduced": "Rb2TaCuSe4",
"formula_anonymous": "ABC2D4",
"energy": -83.08166193,
"energy_per_atom": -5.192603870625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.30566193,
"band_gap": 1.9549,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014763,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.232000Z",
"spacegroup": 70
}
]
}