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{
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"structure_string": "Cd4 Se4 O12\n1.0\n5.377569 0.000000 0.000000\n0.000000 6.424399 0.000000\n0.000000 0.000000 8.316446\nCd Se O\n4 4 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.483553 0.968162 0.750000 Se\n0.983553 0.531838 0.250000 Se\n0.016447 0.468162 0.750000 Se\n0.516447 0.031838 0.250000 Se\n0.632057 0.176264 0.412017 O\n0.132057 0.323736 0.587983 O\n0.867943 0.676264 0.087983 O\n0.367943 0.823736 0.912017 O\n0.367943 0.823736 0.587983 O\n0.867943 0.676264 0.412017 O\n0.132057 0.323736 0.912017 O\n0.632057 0.176264 0.087983 O\n0.201733 0.092337 0.250000 O\n0.701733 0.407663 0.750000 O\n0.298267 0.592337 0.250000 O\n0.798267 0.907663 0.750000 O\n",
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{
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{
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"structure_string": "Ba2 Sr2 Ce2 Hf2 O12\n1.0\n6.063665 -0.001390 -0.009869\n-0.002338 6.070832 -0.009323\n-0.014634 -0.013830 8.560227\nBa Sr Ce Hf O\n2 2 2 2 12\ndirect\n0.505110 0.520710 0.249835 Ba\n0.494890 0.479290 0.750165 Ba\n0.995442 0.029013 0.251647 Sr\n0.004558 0.970987 0.748353 Sr\n-0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Hf\n0.225951 0.206294 0.955582 O\n0.270758 0.712315 0.531670 O\n0.774049 0.793706 0.044418 O\n0.729242 0.287685 0.468330 O\n0.289175 0.728279 0.965689 O\n0.203263 0.222699 0.542197 O\n0.710825 0.271721 0.034311 O\n0.796737 0.777301 0.457803 O\n0.417268 0.995911 0.240213 O\n0.062102 0.466618 0.259502 O\n0.582732 0.004089 0.759787 O\n0.937898 0.533382 0.740498 O\n",
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{
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"created_at": "2022-09-04T14:48:15.488725Z",
"structure_string": "V4 Sb4 O16\n1.0\n5.368934 0.002685 -1.759454\n2.550137 4.569525 2.130001\n2.816124 -4.570200 7.407208\nV Sb O\n4 4 16\ndirect\n0.496448 0.496448 0.503725 V\n0.871391 0.871390 0.628574 V\n0.996452 0.996452 0.003693 V\n0.371400 0.371402 0.128460 V\n0.753338 0.753337 0.246636 Sb\n0.253352 0.253352 0.746660 Sb\n0.628415 0.628416 0.871642 Sb\n0.128393 0.128394 0.371650 Sb\n0.648778 0.648776 0.653944 O\n0.148749 0.148747 0.153967 O\n0.175225 0.569563 0.627602 O\n0.675206 0.069567 0.127623 O\n0.069565 0.675210 0.127622 O\n0.569562 0.175227 0.627602 O\n0.845794 0.845792 0.851213 O\n0.345788 0.345787 0.351211 O\n0.598580 0.598579 0.093008 O\n0.098560 0.098559 0.592992 O\n0.819260 0.436260 0.372280 O\n0.319245 0.936249 0.872270 O\n0.936250 0.319242 0.872272 O\n0.436260 0.819258 0.372280 O\n0.406992 0.406992 0.901563 O\n0.906994 0.906993 0.401516 O\n",
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{
"id": "mp-1233768",
"created_at": "2022-09-04T14:48:09.199320Z",
"structure_string": "Mg1 Zn2 P4 H16 O20\n1.0\n-0.044522 0.117257 -7.074028\n2.006687 -7.119109 0.880974\n-9.018119 0.292883 2.299623\nMg Zn P H O\n1 2 4 16 20\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.246099 0.632437 0.913372 P\n0.753901 0.367563 0.086628 P\n0.357617 0.422605 0.148498 P\n0.642383 0.577395 0.851502 P\n0.086863 0.198238 0.825851 H\n0.913137 0.801762 0.174149 H\n0.222606 0.045145 0.812482 H\n0.777394 0.954855 0.187518 H\n0.326943 0.812766 0.593066 H\n0.673057 0.187234 0.406934 H\n0.311127 0.677193 0.422102 H\n0.688873 0.322807 0.577898 H\n0.210979 0.284232 0.356162 H\n0.789021 0.715768 0.643838 H\n0.311769 0.346277 0.543056 H\n0.688231 0.653723 0.456944 H\n0.452642 0.129162 0.714994 H\n0.547358 0.870838 0.285006 H\n0.561326 0.041940 0.837211 H\n0.438674 0.958060 0.162789 H\n0.218918 0.472914 0.003346 O\n0.781082 0.527086 0.996654 O\n0.482663 0.666619 0.931330 O\n0.517337 0.333381 0.068670 O\n0.217066 0.819184 0.009001 O\n0.782934 0.180816 0.990999 O\n0.123386 0.542272 0.748652 O\n0.876614 0.457728 0.251348 O\n0.455157 0.599020 0.284774 O\n0.544843 0.400980 0.715226 O\n0.230964 0.258627 0.172031 O\n0.769036 0.741373 0.827969 O\n0.087134 0.064977 0.821653 O\n0.912866 0.935023 0.178347 O\n0.236304 0.712522 0.498966 O\n0.763696 0.287478 0.501034 O\n0.183456 0.303376 0.459424 O\n0.816544 0.696624 0.540576 O\n0.435091 0.017722 0.752935 O\n0.564909 0.982278 0.247064 O\n",
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"formula_full": "Mg1 Zn2 P4 H16 O20",
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{
"id": "mp-1032002",
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"structure_string": "Mg6 Zn1 Si1 O8\n1.0\n8.622558 -0.000000 0.000000\n-0.000000 4.331740 0.000000\n0.000000 0.000000 4.331740\nMg Zn Si O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246920 -0.000000 0.500000 Mg\n0.753080 0.000000 0.500000 Mg\n0.246920 0.500000 0.000000 Mg\n0.753080 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.500000 0.000000 -0.000000 Si\n0.242863 0.000000 -0.000000 O\n0.757137 -0.000000 0.000000 O\n0.250643 0.500000 0.500000 O\n0.749357 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:04.424527Z",
"structure_string": "Pr6 Si4 Cl2 O16\n1.0\n3.249753 7.205759 0.000000\n-3.249753 7.205759 0.000000\n0.000000 1.254793 8.785310\nPr Si Cl O\n6 4 2 16\ndirect\n0.710057 0.919704 0.171100 Pr\n0.919704 0.710057 0.671100 Pr\n0.573701 0.426299 0.750000 Pr\n0.289943 0.080296 0.828900 Pr\n0.080296 0.289943 0.328900 Pr\n0.426299 0.573701 0.250000 Pr\n0.396525 0.287601 0.525260 Si\n0.603475 0.712399 0.474740 Si\n0.712399 0.603475 0.974740 Si\n0.287601 0.396525 0.025260 Si\n0.024402 0.975598 0.750000 Cl\n0.975598 0.024402 0.250000 Cl\n0.767958 0.541076 0.154634 O\n0.232042 0.458924 0.845366 O\n0.704179 0.817411 0.918719 O\n0.548680 0.295732 0.031843 O\n0.182589 0.295821 0.581281 O\n0.541076 0.767958 0.654634 O\n0.595681 0.118559 0.644411 O\n0.295821 0.182589 0.081281 O\n0.817411 0.704179 0.418719 O\n0.404319 0.881441 0.355589 O\n0.458924 0.232042 0.345366 O\n0.704268 0.451320 0.468157 O\n0.118559 0.595681 0.144411 O\n0.881441 0.404319 0.855589 O\n0.295732 0.548680 0.531843 O\n0.451320 0.704268 0.968157 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-Si",
"density": 5.184756223783353,
"density_atomic": 0.0680519945878989,
"volume": 411.4501003175445,
"volume_molar": 8.849322927958477,
"formula_full": "Pr6 Si4 Cl2 O16",
"formula_reduced": "Pr3Si2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -233.54323387,
"energy_per_atom": -8.34082978107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.32323387,
"band_gap": 4.824999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.720000Z",
"spacegroup": 15
},
{
"id": "mp-1522133",
"created_at": "2022-09-04T14:48:12.260209Z",
"structure_string": "Ba2 Sr2 Nd2 Sb2 O12\n1.0\n6.058589 -0.000576 -0.016000\n-0.004254 6.071955 -0.011650\n-0.027257 -0.020435 8.567382\nBa Sr Nd Sb O\n2 2 2 2 12\ndirect\n0.504414 0.519977 0.249984 Ba\n0.495586 0.480023 0.750016 Ba\n0.993946 0.029916 0.252572 Sr\n0.006054 0.970084 0.747428 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.238670 0.199829 0.957441 O\n0.260812 0.703208 0.525838 O\n0.761330 0.800171 0.042559 O\n0.739188 0.296792 0.474162 O\n0.296440 0.740320 0.965955 O\n0.194432 0.232870 0.540534 O\n0.703560 0.259680 0.034045 O\n0.805568 0.767130 0.459466 O\n0.421574 0.998021 0.230361 O\n0.057047 0.465933 0.269115 O\n0.578426 0.001979 0.769639 O\n0.942953 0.534067 0.730885 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Nd-O-Sb-Sr",
"density": 6.184922985340235,
"density_atomic": 0.06345816292341656,
"volume": 315.1682790460964,
"volume_molar": 9.489938697512756,
"formula_full": "Ba2 Sr2 Nd2 Sb2 O12",
"formula_reduced": "BaSrNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.54334643,
"energy_per_atom": -7.2271673215000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.29934643,
"band_gap": 3.6367,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.108000Z",
"spacegroup": 2
},
{
"id": "mp-39144",
"created_at": "2022-09-04T14:48:15.750449Z",
"structure_string": "Sr1 Li1 Pr1 Te1 O6\n1.0\n2.808561 4.904026 0.000000\n-2.808561 4.904026 0.000000\n0.000000 3.289131 4.664887\nSr Li Pr Te O\n1 1 1 1 6\ndirect\n0.750638 0.750638 0.244779 Sr\n0.999202 0.999202 0.504665 Li\n0.251317 0.251317 0.763703 Pr\n0.501013 0.501013 0.998204 Te\n0.736643 0.736643 0.691448 O\n0.687623 0.218606 0.803213 O\n0.794585 0.294417 0.182079 O\n0.294417 0.794585 0.182079 O\n0.218606 0.687623 0.803213 O\n0.265957 0.265957 0.326614 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Pr",
"Te",
"O"
],
"chemical_system": "Li-O-Pr-Sr-Te",
"density": 5.932197188100209,
"density_atomic": 0.07782018364317059,
"volume": 128.50136727835374,
"volume_molar": 7.738533216027042,
"formula_full": "Sr1 Li1 Pr1 Te1 O6",
"formula_reduced": "SrLiPrTeO6",
"formula_anonymous": "ABCDE6",
"energy": -68.26482943,
"energy_per_atom": -6.826482943,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.14282943,
"band_gap": 3.1401,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.855000Z",
"spacegroup": 8
}
]
}