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{
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{
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{
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"structure_string": "Mo4 Cl12\n1.0\n5.051797 2.908621 0.000000\n-5.051797 2.908621 0.000000\n0.000000 0.577183 13.080951\nMo Cl\n4 12\ndirect\n0.870401 0.129599 0.000000 Mo\n0.129599 0.870401 0.000000 Mo\n0.813367 0.186633 0.500000 Mo\n0.186633 0.813367 0.500000 Mo\n0.835786 0.835786 0.402994 Cl\n0.164214 0.164214 0.597006 Cl\n0.155244 0.155244 0.132504 Cl\n0.844756 0.844756 0.867496 Cl\n0.168480 0.521412 0.895336 Cl\n0.521412 0.168480 0.895336 Cl\n0.831520 0.478588 0.104664 Cl\n0.478588 0.831520 0.104664 Cl\n0.169993 0.498418 0.380526 Cl\n0.498418 0.169993 0.380526 Cl\n0.830007 0.501582 0.619474 Cl\n0.501582 0.830007 0.619474 Cl\n",
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{
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"created_at": "2022-09-04T14:48:23.940428Z",
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{
"id": "mp-755101",
"created_at": "2022-09-04T14:48:26.294081Z",
"structure_string": "Fe6 O7 F5\n1.0\n-4.710508 -0.037883 0.001346\n0.036903 4.708791 -6.178591\n-0.039182 -4.682168 -3.065195\nFe O F\n6 7 5\ndirect\n0.557457 0.651420 0.179724 Fe\n0.484371 0.002033 0.499465 Fe\n0.511560 0.345380 0.814995 Fe\n0.975251 0.684943 0.660285 Fe\n0.980288 0.316156 0.352262 Fe\n0.991237 0.987978 0.001113 Fe\n0.803530 0.444461 0.624976 O\n0.801922 0.766686 0.965663 O\n0.805232 0.093152 0.295064 O\n0.685615 0.777285 0.462158 O\n0.702943 0.422289 0.124535 O\n0.307273 0.236332 0.540952 O\n0.186899 0.905134 0.704034 O\n0.696540 0.106213 0.801203 F\n0.301831 0.568167 0.875978 F\n0.303374 0.894616 0.196096 F\n0.202824 0.228765 0.036789 F\n0.201852 0.568989 0.364706 F\n",
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"volume": 204.24626274044775,
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"formula_full": "Fe6 O7 F5",
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{
"id": "mp-1041171",
"created_at": "2022-09-04T14:48:28.491020Z",
"structure_string": "Ca6 Fe12 O24\n1.0\n3.141677 -5.441544 0.000000\n3.141677 5.441544 0.000000\n0.000000 0.000000 15.450603\nCa Fe O\n6 12 24\ndirect\n0.333333 0.666667 0.043327 Ca\n0.666667 0.333333 0.379061 Ca\n0.666667 0.333333 0.002132 Ca\n0.000000 0.000000 0.711818 Ca\n0.333333 0.666667 0.285908 Ca\n0.666667 0.333333 0.627158 Ca\n0.830579 0.661159 0.169321 Fe\n0.830579 0.169421 0.169321 Fe\n0.165903 0.331807 0.499583 Fe\n0.338841 0.169421 0.169321 Fe\n0.000000 0.000000 0.333373 Fe\n0.165903 0.834097 0.499583 Fe\n0.494824 0.989648 0.830034 Fe\n0.668193 0.834097 0.499583 Fe\n0.010352 0.505176 0.830034 Fe\n0.333333 0.666667 0.661527 Fe\n0.494824 0.505176 0.830034 Fe\n0.000000 0.000000 0.952584 Fe\n0.514877 0.485123 0.102681 O\n0.666667 0.333333 0.237857 O\n0.970246 0.485123 0.102681 O\n0.514877 0.029754 0.102681 O\n0.139160 0.278320 0.245363 O\n0.857402 0.142598 0.424614 O\n0.721680 0.860840 0.245363 O\n0.000000 0.000000 0.079611 O\n0.285196 0.142598 0.424614 O\n0.000000 0.000000 0.568274 O\n0.139160 0.860840 0.245363 O\n0.857402 0.714804 0.424614 O\n0.477237 0.954475 0.577021 O\n0.192582 0.807418 0.753197 O\n0.045525 0.522763 0.577021 O\n0.333333 0.666667 0.432318 O\n0.333333 0.666667 0.897546 O\n0.614836 0.807418 0.753197 O\n0.477237 0.522763 0.577021 O\n0.192582 0.385164 0.753197 O\n0.833018 0.666036 0.903147 O\n0.666667 0.333333 0.772630 O\n0.333964 0.166982 0.903147 O\n0.833018 0.166982 0.903147 O\n",
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"volume": 528.2738424067961,
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"formula_full": "Ca6 Fe12 O24",
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{
"id": "mp-570158",
"created_at": "2022-09-04T14:48:29.690886Z",
"structure_string": "K2 Rb6 Cd2 Cl12\n1.0\n6.298503 -6.368784 0.000000\n6.298503 6.368784 0.000000\n-0.141347 0.000000 8.956147\nK Rb Cd Cl\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.372312 0.127688 0.750000 Rb\n0.127688 0.750000 0.372312 Rb\n0.750000 0.372312 0.127688 Rb\n0.627688 0.872312 0.250000 Rb\n0.250000 0.627688 0.872312 Rb\n0.872312 0.250000 0.627688 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.950020 0.075970 0.288944 Cl\n0.075970 0.288944 0.950020 Cl\n0.288944 0.950020 0.075970 Cl\n0.575970 0.450020 0.788944 Cl\n0.788944 0.575970 0.450020 Cl\n0.450020 0.788944 0.575970 Cl\n0.211056 0.424030 0.549980 Cl\n0.424030 0.549980 0.211056 Cl\n0.549980 0.211056 0.424030 Cl\n0.924030 0.711056 0.049980 Cl\n0.049980 0.924030 0.711056 Cl\n0.711056 0.049980 0.924030 Cl\n",
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{
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"structure_string": "Mg2 B8 Os6\n1.0\n1.460685 -5.957768 0.000000\n1.460685 5.957768 0.000000\n0.000000 0.000000 9.807322\nMg B Os\n2 8 6\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.376651 0.623349 0.250000 B\n0.623349 0.376651 0.750000 B\n0.654199 0.345801 0.250000 B\n0.345801 0.654199 0.750000 B\n0.840902 0.159098 0.889441 B\n0.159098 0.840902 0.389441 B\n0.159098 0.840902 0.110559 B\n0.840902 0.159098 0.610559 B\n0.800290 0.199710 0.107080 Os\n0.983598 0.016402 0.750000 Os\n0.016402 0.983598 0.250000 Os\n0.199710 0.800290 0.892920 Os\n0.199710 0.800290 0.607080 Os\n0.800290 0.199710 0.392920 Os\n",
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{
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{
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{
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"id": "mp-554576",
"created_at": "2022-09-04T14:48:29.981872Z",
"structure_string": "Rb8 In12 F44\n1.0\n8.384008 0.000000 0.000000\n0.000000 6.780386 0.000000\n0.000000 0.335994 19.470397\nRb In F\n8 12 44\ndirect\n0.250000 0.246897 0.850339 Rb\n0.750000 0.753103 0.149661 Rb\n0.750000 0.258396 0.847846 Rb\n0.250000 0.741604 0.152154 Rb\n0.250000 0.237089 0.653440 Rb\n0.750000 0.762911 0.346560 Rb\n0.750000 0.246642 0.648617 Rb\n0.250000 0.753358 0.351383 Rb\n0.498421 0.751272 0.968212 In\n0.998421 0.248728 0.031788 In\n0.501579 0.248728 0.031788 In\n0.001579 0.751272 0.968212 In\n0.000243 0.747611 0.750424 In\n0.500243 0.252389 0.249576 In\n0.999757 0.252389 0.249576 In\n0.499757 0.747611 0.750424 In\n0.999301 0.748342 0.531804 In\n0.499301 0.251658 0.468196 In\n0.000699 0.251658 0.468196 In\n0.500699 0.748342 0.531804 In\n0.494059 0.056544 0.560785 F\n0.994059 0.943456 0.439215 F\n0.505941 0.943456 0.439215 F\n0.005941 0.056544 0.560785 F\n0.492989 0.436299 0.560590 F\n0.992989 0.563701 0.439410 F\n0.507011 0.563701 0.439410 F\n0.007011 0.436299 0.560590 F\n0.551649 0.042377 0.748570 F\n0.051649 0.957623 0.251430 F\n0.448351 0.957623 0.251430 F\n0.948351 0.042377 0.748570 F\n0.451195 0.451772 0.752115 F\n0.951195 0.548228 0.247885 F\n0.548805 0.548228 0.247885 F\n0.494811 0.442386 0.939373 F\n0.048805 0.451772 0.752115 F\n0.995853 0.936943 0.060603 F\n0.504147 0.936943 0.060603 F\n0.004147 0.063057 0.939397 F\n0.250000 0.751345 0.982603 F\n0.750000 0.248655 0.017397 F\n0.750000 0.751367 0.965850 F\n0.250000 0.248633 0.034150 F\n0.250000 0.829834 0.738342 F\n0.750000 0.170166 0.261658 F\n0.750000 0.665721 0.762516 F\n0.250000 0.334279 0.237484 F\n0.250000 0.749021 0.524467 F\n0.750000 0.250979 0.475533 F\n0.750000 0.748911 0.526106 F\n0.250000 0.251089 0.473894 F\n0.030363 0.757552 0.858802 F\n0.530363 0.242448 0.141198 F\n0.969637 0.242448 0.141198 F\n0.469637 0.757552 0.858802 F\n0.978900 0.740472 0.641652 F\n0.478900 0.259528 0.358348 F\n0.021100 0.259528 0.358348 F\n0.521100 0.740472 0.641652 F\n0.005189 0.442386 0.939373 F\n0.505189 0.557614 0.060627 F\n0.994811 0.557614 0.060627 F\n0.495853 0.063057 0.939397 F\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Rb",
"In",
"F"
],
"chemical_system": "F-In-Rb",
"density": 4.347002152099676,
"density_atomic": 0.05782279288743878,
"volume": 1106.8299679779586,
"volume_molar": 10.414821663358687,
"formula_full": "Rb8 In12 F44",
"formula_reduced": "Rb2In3F11",
"formula_anonymous": "A2B3C11",
"energy": -311.80145632999995,
"energy_per_atom": -4.871897755156249,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.47345633,
"band_gap": 3.867,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0177538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.441000Z",
"spacegroup": 11
}
]
}