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{
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{
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"spacegroup": 47
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{
"id": "mp-1192819",
"created_at": "2022-09-04T14:46:41.676714Z",
"structure_string": "Mg4 Fe4 Si4 O16\n1.0\n-4.818199 -0.000005 -0.000009\n-0.000012 0.000005 -6.145307\n-0.000010 -10.516278 0.000009\nMg Fe Si O\n4 4 4 16\ndirect\n0.499997 0.999999 0.500000 Mg\n0.999997 0.500001 0.999999 Mg\n0.499997 0.500001 0.499998 Mg\n0.999999 0.999998 0.999999 Mg\n0.512056 0.249994 0.778267 Fe\n0.987997 0.250011 0.278240 Fe\n0.487972 0.749990 0.221766 Fe\n0.012035 0.750008 0.721751 Fe\n0.926936 0.749998 0.406522 Si\n0.573059 0.749997 0.906522 Si\n0.073060 0.249996 0.593480 Si\n0.426935 0.249999 0.093480 Si\n0.265475 0.750000 0.412932 O\n0.234520 0.750000 0.912932 O\n0.734518 0.250001 0.587067 O\n0.765476 0.249999 0.087067 O\n0.727551 0.750000 0.049092 O\n0.772443 0.750000 0.549092 O\n0.272448 0.249999 0.950904 O\n0.227547 0.250001 0.450904 O\n0.782539 0.965172 0.337972 O\n0.717453 0.534830 0.837973 O\n0.217465 0.465173 0.662025 O\n0.282532 0.034831 0.162023 O\n0.217451 0.034817 0.662022 O\n0.282543 0.465186 0.162023 O\n0.782553 0.534814 0.337975 O\n0.717444 0.965189 0.837972 O\n",
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{
"id": "mp-28205",
"created_at": "2022-09-04T14:46:55.424792Z",
"structure_string": "Na9 Re3 O15\n1.0\n2.800983 -4.851445 0.000000\n2.800983 4.851445 0.000000\n0.000000 0.000000 13.819952\nNa Re O\n9 3 15\ndirect\n0.622853 0.925207 0.582002 Na\n0.302354 0.377147 0.248669 Na\n0.074793 0.697646 0.915336 Na\n0.697646 0.074793 0.084664 Na\n0.377147 0.302354 0.751331 Na\n0.925207 0.622853 0.417998 Na\n0.000000 0.720289 0.166667 Na\n0.720289 0.000000 0.833333 Na\n0.279711 0.279711 0.500000 Na\n0.000000 0.626087 0.666667 Re\n0.626087 0.000000 0.333333 Re\n0.373913 0.373913 0.000000 Re\n0.168797 0.506292 0.062820 O\n0.337495 0.831203 0.729487 O\n0.493708 0.662505 0.396154 O\n0.000000 0.304588 0.666667 O\n0.304588 0.000000 0.333333 O\n0.695412 0.695412 0.000000 O\n0.662505 0.493708 0.603846 O\n0.831203 0.337495 0.270513 O\n0.506292 0.168797 0.937180 O\n0.316683 0.155351 0.106399 O\n0.838668 0.683317 0.773065 O\n0.844649 0.161332 0.439732 O\n0.161332 0.844649 0.560268 O\n0.155351 0.316683 0.893601 O\n0.683317 0.838668 0.226935 O\n",
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{
"id": "mp-1002572",
"created_at": "2022-09-04T14:46:27.019505Z",
"structure_string": "Li4 Mn4 O8\n1.0\n0.000000 0.001784 -5.147291\n0.000001 -5.215066 -0.001970\n-5.674995 0.000001 -0.000004\nLi Mn O\n4 4 8\ndirect\n0.000006 0.500021 0.250100 Li\n0.000004 0.500021 0.750111 Li\n0.499996 0.999989 0.999887 Li\n0.499996 0.999989 0.499900 Li\n0.500011 0.499999 0.749700 Mn\n0.000013 0.000010 0.000298 Mn\n0.499999 0.500008 0.249665 Mn\n0.000005 0.000001 0.500313 Mn\n0.287916 0.347990 0.998941 O\n0.287915 0.347991 0.498944 O\n0.212078 0.847977 0.251062 O\n0.212076 0.847978 0.751067 O\n0.712080 0.652015 0.998940 O\n0.712081 0.652014 0.498944 O\n0.787913 0.152048 0.251063 O\n0.787916 0.152047 0.751067 O\n",
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{
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"structure_string": "Pr16 B40 O84\n1.0\n19.686425 0.000000 0.000000\n0.000000 7.222321 0.000000\n0.000000 6.653839 9.598291\nPr B O\n16 40 84\ndirect\n0.917173 0.469807 0.666416 Pr\n0.706558 0.925622 0.176756 Pr\n0.919351 0.995288 0.159651 Pr\n0.700156 0.465406 0.661354 Pr\n0.580649 0.995288 0.659651 Pr\n0.799844 0.465406 0.161354 Pr\n0.200156 0.534594 0.838646 Pr\n0.299844 0.534594 0.338646 Pr\n0.419351 0.004712 0.340349 Pr\n0.417173 0.530193 0.833584 Pr\n0.082827 0.530193 0.333584 Pr\n0.793442 0.925622 0.676756 Pr\n0.582827 0.469807 0.166416 Pr\n0.080649 0.004712 0.840349 Pr\n0.293442 0.074378 0.823244 Pr\n0.206558 0.074378 0.323244 Pr\n0.187321 0.000359 0.045386 B\n0.322823 0.520250 0.045243 B\n0.923118 0.936765 0.860745 B\n0.812679 0.999641 0.954614 B\n0.594903 0.531099 0.443592 B\n0.978909 0.091182 0.602354 B\n0.521091 0.091182 0.102354 B\n0.203055 0.058528 0.619833 B\n0.576882 0.936765 0.360745 B\n0.023679 0.397445 0.899581 B\n0.094903 0.468901 0.056408 B\n0.571207 0.438196 0.866127 B\n0.312679 0.000359 0.545386 B\n0.793175 0.412231 0.878625 B\n0.293175 0.587769 0.621375 B\n0.177177 0.520250 0.545243 B\n0.076882 0.063235 0.139255 B\n0.677177 0.479750 0.954757 B\n0.406051 0.959224 0.055150 B\n0.706825 0.412231 0.378625 B\n0.071207 0.561804 0.633873 B\n0.906051 0.040776 0.444850 B\n0.703055 0.941472 0.880167 B\n0.905097 0.531099 0.943592 B\n0.593949 0.040776 0.944850 B\n0.296945 0.058528 0.119833 B\n0.796945 0.941472 0.380167 B\n0.206825 0.587769 0.121375 B\n0.476321 0.397445 0.399581 B\n0.976321 0.602555 0.100419 B\n0.428793 0.561804 0.133873 B\n0.093949 0.959224 0.555150 B\n0.523679 0.602555 0.600419 B\n0.928793 0.438196 0.366127 B\n0.687321 0.999641 0.454614 B\n0.822823 0.479750 0.454757 B\n0.405097 0.468901 0.556408 B\n0.021091 0.908818 0.397646 B\n0.423118 0.063235 0.639255 B\n0.478909 0.908818 0.897646 B\n0.270245 0.451531 0.138555 O\n0.375233 0.915484 0.626107 O\n0.822453 0.847669 0.103022 O\n0.386884 0.419563 0.097750 O\n0.233581 0.810541 0.079622 O\n0.071350 0.037306 0.416106 O\n0.312194 0.937048 0.257157 O\n0.017744 0.675148 0.528788 O\n0.816092 0.547141 0.735978 O\n0.960509 0.104490 0.724537 O\n0.474361 0.161922 0.526776 O\n0.541512 0.609345 0.726345 O\n0.187806 0.937048 0.757157 O\n0.613116 0.580437 0.902250 O\n0.687806 0.062952 0.742843 O\n0.183908 0.452859 0.264022 O\n0.572157 0.463642 0.584180 O\n0.158822 0.608042 0.019056 O\n0.048254 0.996636 0.638178 O\n0.982256 0.324852 0.471212 O\n0.451746 0.996636 0.138178 O\n0.266419 0.810541 0.579622 O\n0.525639 0.838078 0.473224 O\n0.547901 0.469678 0.372896 O\n0.683908 0.547141 0.235978 O\n0.730604 0.857573 0.418187 O\n0.177547 0.152331 0.896978 O\n0.882404 0.280952 0.365278 O\n0.958488 0.609345 0.226345 O\n0.687357 0.334261 0.094330 O\n0.952099 0.469678 0.872896 O\n0.841178 0.391958 0.980944 O\n0.229755 0.451531 0.638555 O\n0.842961 0.895846 0.481038 O\n0.766419 0.189459 0.920378 O\n0.230604 0.142427 0.081813 O\n0.113116 0.419563 0.597750 O\n0.613488 0.769098 0.355642 O\n0.624767 0.084516 0.373893 O\n0.342961 0.104154 0.018962 O\n0.187357 0.665739 0.405670 O\n0.025639 0.161922 0.026776 O\n0.875233 0.084516 0.873893 O\n0.322453 0.152331 0.396978 O\n0.312643 0.665739 0.905670 O\n0.382404 0.719048 0.134722 O\n0.539491 0.104490 0.224537 O\n0.617596 0.280952 0.865278 O\n0.458488 0.390655 0.273655 O\n0.517744 0.324852 0.971212 O\n0.886512 0.769098 0.855642 O\n0.039491 0.895510 0.275463 O\n0.769396 0.857573 0.918187 O\n0.482256 0.675148 0.028788 O\n0.571350 0.962694 0.083894 O\n0.386512 0.230902 0.644358 O\n0.428650 0.037306 0.916106 O\n0.657039 0.895846 0.981038 O\n0.113488 0.230902 0.144358 O\n0.041512 0.390655 0.773655 O\n0.124767 0.915484 0.126107 O\n0.548254 0.003364 0.861822 O\n0.812643 0.334261 0.594330 O\n0.974361 0.838078 0.973224 O\n0.927843 0.463642 0.084180 O\n0.157039 0.104154 0.518962 O\n0.733581 0.189459 0.420378 O\n0.951746 0.003364 0.361822 O\n0.117596 0.719048 0.634722 O\n0.729755 0.548469 0.861445 O\n0.427843 0.536358 0.415820 O\n0.269396 0.142427 0.581813 O\n0.658822 0.391958 0.480944 O\n0.047901 0.530322 0.127104 O\n0.341178 0.608042 0.519056 O\n0.886884 0.580437 0.402250 O\n0.460509 0.895510 0.775463 O\n0.316092 0.452859 0.764022 O\n0.928650 0.962694 0.583894 O\n0.072157 0.536358 0.915820 O\n0.812194 0.062952 0.242843 O\n0.452099 0.530322 0.627104 O\n0.770245 0.548469 0.361445 O\n0.677547 0.847669 0.603022 O\n",
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{
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"structure_string": "H72 C24 Se8 N24\n1.0\n5.974465 0.000000 0.000000\n0.000000 10.218495 0.000000\n0.000000 0.000000 22.400795\nH C Se N\n72 24 8 24\ndirect\n0.679033 0.082513 0.558995 H\n0.820967 0.917487 0.058995 H\n0.179033 0.417487 0.441005 H\n0.320967 0.582513 0.941005 H\n0.567937 0.166555 0.622986 H\n0.932063 0.833445 0.122986 H\n0.067937 0.333445 0.377014 H\n0.432063 0.666555 0.877014 H\n0.391088 0.052832 0.581561 H\n0.108912 0.947168 0.081561 H\n0.891088 0.447168 0.418439 H\n0.608912 0.552832 0.918439 H\n0.385193 0.813145 0.581030 H\n0.114807 0.186855 0.081030 H\n0.885193 0.686855 0.418970 H\n0.614807 0.313145 0.918970 H\n0.575169 0.702667 0.620353 H\n0.924831 0.297333 0.120353 H\n0.075169 0.797333 0.379647 H\n0.424831 0.202667 0.879647 H\n0.669519 0.789673 0.554670 H\n0.830481 0.210327 0.054670 H\n0.169519 0.710327 0.445330 H\n0.330481 0.289673 0.945330 H\n0.251329 0.924330 0.669903 H\n0.248671 0.075670 0.169903 H\n0.751329 0.575670 0.330097 H\n0.748671 0.424330 0.830097 H\n0.402000 0.014327 0.726563 H\n0.098000 0.985673 0.226563 H\n0.902000 0.485673 0.273437 H\n0.598000 0.514327 0.773437 H\n0.410897 0.837218 0.725665 H\n0.089103 0.162782 0.225665 H\n0.910897 0.662782 0.274335 H\n0.589103 0.337218 0.774335 H\n0.712817 0.189152 0.441105 H\n0.787183 0.810848 0.941105 H\n0.212817 0.310848 0.558895 H\n0.287183 0.689152 0.058895 H\n0.419374 0.206999 0.461066 H\n0.080626 0.793001 0.961066 H\n0.919374 0.293001 0.538934 H\n0.580626 0.706999 0.038934 H\n0.530562 0.297216 0.398082 H\n0.969438 0.702784 0.898082 H\n0.030562 0.202784 0.601918 H\n0.469438 0.797216 0.101918 H\n0.751499 0.152924 0.300721 H\n0.748501 0.847076 0.800721 H\n0.251499 0.347076 0.699279 H\n0.248501 0.652924 0.199279 H\n0.755827 0.976031 0.300144 H\n0.744173 0.023969 0.800144 H\n0.255827 0.523969 0.699856 H\n0.244173 0.476031 0.199856 H\n0.879475 0.064918 0.362215 H\n0.620525 0.935082 0.862215 H\n0.379475 0.435082 0.637785 H\n0.120525 0.564918 0.137785 H\n0.713977 0.943690 0.442148 H\n0.786023 0.056310 0.942148 H\n0.213977 0.556310 0.557852 H\n0.286023 0.443690 0.057852 H\n0.541506 0.830574 0.399722 H\n0.958494 0.169426 0.899722 H\n0.041506 0.669426 0.600278 H\n0.458494 0.330574 0.100278 H\n0.420823 0.919158 0.461365 H\n0.079177 0.080842 0.961365 H\n0.920823 0.580842 0.538635 H\n0.579177 0.419158 0.038635 H\n0.560919 0.077124 0.596204 C\n0.939081 0.922876 0.096204 C\n0.060919 0.422876 0.403796 C\n0.439081 0.577124 0.903796 C\n0.558886 0.791727 0.593613 C\n0.941114 0.208273 0.093613 C\n0.058886 0.708273 0.406387 C\n0.441114 0.291727 0.906387 C\n0.400005 0.926383 0.698527 C\n0.099995 0.073617 0.198527 C\n0.900005 0.573617 0.301473 C\n0.599995 0.426383 0.801473 C\n0.542538 0.207771 0.424922 C\n0.957462 0.792229 0.924922 C\n0.042538 0.292229 0.575078 C\n0.457462 0.707771 0.075078 C\n0.748130 0.064056 0.328036 C\n0.751870 0.935944 0.828036 C\n0.248130 0.435944 0.671964 C\n0.251870 0.564056 0.171964 C\n0.545778 0.921175 0.425720 C\n0.954222 0.078825 0.925720 C\n0.045778 0.578825 0.574280 C\n0.454222 0.421175 0.074280 C\n0.663199 0.931949 0.646147 Se\n0.836801 0.068051 0.146147 Se\n0.163199 0.568051 0.353853 Se\n0.336801 0.431949 0.853853 Se\n0.463212 0.063314 0.371436 Se\n0.036788 0.936686 0.871436 Se\n0.963212 0.436686 0.628564 Se\n0.536788 0.563314 0.128564 Se\n0.439363 0.931999 0.962954 N\n0.060637 0.068001 0.462954 N\n0.939363 0.568001 0.037046 N\n0.560637 0.431999 0.537046 N\n0.447619 0.002921 0.005087 N\n0.052381 0.997079 0.505087 N\n0.947619 0.497079 0.994913 N\n0.552381 0.502921 0.494913 N\n0.456310 0.073767 0.047282 N\n0.043690 0.926233 0.547282 N\n0.956310 0.426233 0.952718 N\n0.543690 0.573767 0.452718 N\n0.354373 0.817833 0.287463 N\n0.145627 0.182167 0.787463 N\n0.854373 0.682167 0.712537 N\n0.645627 0.317833 0.212537 N\n0.493377 0.815479 0.249353 N\n0.006623 0.184521 0.749353 N\n0.993377 0.684521 0.750647 N\n0.506623 0.315479 0.250647 N\n0.632330 0.813112 0.211225 N\n0.867670 0.186888 0.711225 N\n0.132330 0.686888 0.788775 N\n0.367670 0.313112 0.288775 N\n",
"nsites": 128,
"nelements": 4,
"elements": [
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-N-Se",
"density": 1.61330545271254,
"density_atomic": 0.09359670930631395,
"volume": 1367.5694471383006,
"volume_molar": 6.4341372732361135,
"formula_full": "H72 C24 Se8 N24",
"formula_reduced": "H9C3SeN3",
"formula_anonymous": "AB3C3D9",
"energy": -700.43384501,
"energy_per_atom": -5.472139414140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -687.99384501,
"band_gap": 3.3638,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.320000Z",
"spacegroup": 19
},
{
"id": "mp-1516433",
"created_at": "2022-09-04T14:46:24.891170Z",
"structure_string": "Ba2 La1 Nb1 O6\n1.0\n0.000000 -4.391513 -4.391513\n4.391513 0.000000 -4.391513\n4.391513 -4.391513 0.000000\nBa La Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 Nb\n0.730587 0.269413 0.269413 O\n0.269413 0.730587 0.730587 O\n0.730587 0.269413 0.730587 O\n0.269413 0.730587 0.269413 O\n0.730587 0.730587 0.269413 O\n0.269413 0.269413 0.730587 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ba-La-Nb-O",
"density": 5.906176524603166,
"density_atomic": 0.059037435784332286,
"volume": 169.38405042743847,
"volume_molar": 10.200545941729725,
"formula_full": "Ba2 La1 Nb1 O6",
"formula_reduced": "Ba2LaNbO6",
"formula_anonymous": "ABC2D6",
"energy": -82.20792245,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:30.023000Z",
"spacegroup": 225
}
]
}