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{
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{
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"structure_string": "Y1 Te1 W2 O8\n1.0\n5.167356 0.000000 0.000000\n-0.081504 6.062853 0.000000\n-2.574960 -2.275497 5.644216\nY Te W O\n1 1 2 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Te\n0.749495 0.175827 0.498982 W\n0.250505 0.824173 0.501018 W\n0.018938 0.420052 0.740368 O\n0.554663 0.297026 0.274943 O\n0.026626 0.971647 0.676801 O\n0.493515 0.822491 0.330970 O\n0.445337 0.702974 0.725057 O\n0.981062 0.579948 0.259632 O\n0.973374 0.028353 0.323199 O\n0.506485 0.177509 0.669030 O\n",
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"formula_full": "Y1 Te1 W2 O8",
"formula_reduced": "YTe(WO4)2",
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"spacegroup": 2
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{
"id": "mp-1175246",
"created_at": "2022-09-04T14:41:25.682412Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.042174 0.000000 0.000000\n-1.554104 4.839450 0.000000\n-0.371637 -0.402274 8.918994\nLi Mn Co O\n7 4 1 12\ndirect\n0.007637 0.504385 0.163371 Li\n0.484936 0.490319 0.348193 Li\n0.992945 0.501285 0.511771 Li\n0.513170 0.511980 0.656933 Li\n0.996617 0.493563 0.824689 Li\n0.500840 0.500687 0.992609 Li\n0.000724 0.001760 0.665562 Li\n0.006654 0.004864 0.991654 Mn\n0.496929 0.993260 0.509717 Mn\n0.498501 0.001134 0.164651 Mn\n0.996262 0.993374 0.342363 Mn\n0.513938 0.009137 0.825246 Co\n0.245535 0.769334 0.007096 O\n0.771260 0.790548 0.157980 O\n0.242395 0.761228 0.345851 O\n0.728359 0.761951 0.499739 O\n0.287700 0.781923 0.663348 O\n0.747688 0.773057 0.844527 O\n0.726666 0.213176 0.339578 O\n0.248992 0.225079 0.492872 O\n0.729944 0.239383 0.659800 O\n0.243929 0.210010 0.847778 O\n0.764964 0.234712 0.988522 O\n0.253415 0.233851 0.156149 O\n",
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{
"id": "mp-1207559",
"created_at": "2022-09-04T14:41:25.684020Z",
"structure_string": "Yb6 H4 Pb2\n1.0\n4.405238 -5.668396 0.000000\n4.405238 5.668396 0.000000\n0.000000 0.000000 5.313089\nYb H Pb\n6 4 2\ndirect\n0.891257 0.108743 0.750000 Yb\n0.108743 0.891257 0.250000 Yb\n0.814730 0.592075 0.750000 Yb\n0.185270 0.407925 0.250000 Yb\n0.407925 0.185270 0.750000 Yb\n0.592075 0.814730 0.250000 Yb\n0.150836 0.150836 0.500000 H\n0.849164 0.849164 0.500000 H\n0.849164 0.849164 0.000000 H\n0.150836 0.150836 0.000000 H\n0.307678 0.692322 0.750000 Pb\n0.692322 0.307678 0.250000 Pb\n",
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"volume": 265.3423959000988,
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"formula_anonymous": "AB2C3",
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"spacegroup": 63
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{
"id": "mp-1522549",
"created_at": "2022-09-04T14:41:25.688961Z",
"structure_string": "Na1 Sr1 La1 Se1 O6\n1.0\n0.000000 -4.144710 -4.144710\n4.144710 0.000000 -4.144710\n4.144710 -4.144710 0.000000\nNa Sr La Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Se\n0.720643 0.279357 0.279357 O\n0.279357 0.720643 0.720643 O\n0.720643 0.279357 0.720643 O\n0.279357 0.720643 0.279357 O\n0.720643 0.720643 0.279357 O\n0.279357 0.279357 0.720643 O\n",
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"elements": [
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],
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"density": 4.949773583554163,
"density_atomic": 0.07022432243330883,
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"formula_full": "Na1 Sr1 La1 Se1 O6",
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"spacegroup": 216
},
{
"id": "mp-1383199",
"created_at": "2022-09-04T14:41:25.699328Z",
"structure_string": "Ti2 F8\n1.0\n5.172571 0.000000 0.000000\n-0.230405 5.468162 0.000000\n-1.677063 -2.079969 5.072897\nTi F\n2 8\ndirect\n0.995731 0.529850 0.001593 Ti\n0.430017 0.102971 0.002949 Ti\n0.104675 0.167436 0.783265 F\n0.333524 0.457601 0.215260 F\n0.959033 0.823270 0.237827 F\n0.791383 0.324314 0.146307 F\n0.682001 0.441487 0.739221 F\n0.549878 0.918570 0.746873 F\n0.170938 0.718217 0.856739 F\n0.498173 0.021455 0.282498 F\n",
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"formula_full": "Ti2 F8",
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{
"id": "mp-677217",
"created_at": "2022-09-04T14:41:25.699858Z",
"structure_string": "Mg2 Mo6 S8\n1.0\n6.706724 0.000000 0.000000\n-0.869073 6.650117 0.000000\n-0.992936 -0.765248 6.604198\nMg Mo S\n2 6 8\ndirect\n0.177506 0.929550 0.900516 Mg\n0.822494 0.070450 0.099484 Mg\n0.228825 0.403017 0.535143 Mo\n0.462178 0.767077 0.591175 Mo\n0.398333 0.539054 0.231068 Mo\n0.601667 0.460946 0.768932 Mo\n0.537822 0.232923 0.408825 Mo\n0.771175 0.596983 0.464857 Mo\n0.131988 0.706415 0.372534 S\n0.296078 0.605236 0.860316 S\n0.194192 0.198238 0.191226 S\n0.386021 0.132166 0.705880 S\n0.613979 0.867834 0.294120 S\n0.805808 0.801762 0.808774 S\n0.703922 0.394764 0.139684 S\n0.868012 0.293585 0.627466 S\n",
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{
"id": "mp-758894",
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"structure_string": "Li4 Ti2 Te6 O24\n1.0\n8.520907 0.000000 0.000000\n0.000000 7.079706 0.000000\n0.000000 0.336946 7.288282\nLi Ti Te O\n4 2 6 24\ndirect\n0.176737 0.734474 0.756740 Li\n0.176737 0.265526 0.243260 Li\n0.850451 0.000000 0.000000 Li\n0.298592 0.000000 0.500000 Li\n0.099203 0.259500 0.746746 Ti\n0.099203 0.740500 0.253254 Ti\n0.603805 0.751159 0.750168 Te\n0.918135 0.500000 0.000000 Te\n0.603805 0.248841 0.249832 Te\n0.409124 0.000000 0.000000 Te\n0.412047 0.500000 0.500000 Te\n0.916626 0.000000 0.500000 Te\n0.756019 0.297614 0.054553 O\n0.071703 0.294366 0.012769 O\n0.430327 0.267435 0.062009 O\n0.430327 0.732565 0.937991 O\n0.071703 0.705634 0.987231 O\n0.756019 0.702386 0.945447 O\n0.932900 0.056300 0.753181 O\n0.585072 0.016451 0.810182 O\n0.935472 0.546991 0.254358 O\n0.258655 0.053410 0.808984 O\n0.580117 0.513412 0.307942 O\n0.256156 0.549201 0.317025 O\n0.258655 0.946590 0.191016 O\n0.585072 0.983549 0.189818 O\n0.256156 0.450799 0.682975 O\n0.932900 0.943700 0.246819 O\n0.580117 0.486588 0.692058 O\n0.935472 0.453009 0.745642 O\n0.754138 0.804381 0.555124 O\n0.085058 0.809553 0.514840 O\n0.431444 0.771256 0.557153 O\n0.431444 0.228744 0.442847 O\n0.085058 0.190447 0.485160 O\n0.754138 0.195619 0.444876 O\n",
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"formula_full": "Li4 Ti2 Te6 O24",
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{
"id": "mp-1247292",
"created_at": "2022-09-04T14:41:25.708178Z",
"structure_string": "Ga4 Ni2 N6\n1.0\n5.515136 -0.012056 0.000000\n-2.766806 4.793640 0.000000\n0.000000 0.000000 5.175054\nGa Ni N\n4 2 6\ndirect\n0.334782 0.330058 0.494961 Ga\n0.665218 0.995274 0.494961 Ga\n0.665218 0.669942 0.994961 Ga\n0.334782 0.004726 0.994961 Ga\n0.000000 0.645891 0.497948 Ni\n0.000000 0.354109 0.997948 Ni\n0.328734 0.334802 0.872383 N\n0.671266 0.006068 0.872383 N\n0.671266 0.665198 0.372383 N\n0.328734 0.993932 0.372383 N\n0.000000 0.669251 0.855364 N\n0.000000 0.330749 0.355364 N\n",
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{
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"structure_string": "Ca2 C14 N20\n1.0\n5.832368 0.000000 -0.008708\n0.000000 5.655593 0.000000\n-2.259468 0.000000 7.776465\nCa C N\n2 14 20\ndirect\n0.968865 0.114888 0.672652 Ca\n0.968865 0.885112 0.172652 Ca\n0.541413 0.975067 0.828391 C\n0.541413 0.024933 0.328392 C\n0.355436 0.028970 0.020326 C\n0.355436 0.971030 0.520326 C\n0.109061 0.390659 0.073332 C\n0.109061 0.609341 0.573332 C\n0.663416 0.367237 0.989763 C\n0.663416 0.632763 0.489763 C\n0.842804 0.631400 0.808366 C\n0.842804 0.368600 0.308366 C\n0.296242 0.623723 0.885921 C\n0.296242 0.376277 0.385921 C\n0.483725 0.375402 0.685884 C\n0.483725 0.624598 0.185884 C\n0.753632 0.849839 0.836284 N\n0.753632 0.150161 0.336284 N\n0.578625 0.124230 0.983066 N\n0.578625 0.875770 0.483066 N\n0.317246 0.875648 0.865727 N\n0.317246 0.124352 0.365727 N\n0.149777 0.167577 0.008351 N\n0.149777 0.832423 0.508351 N\n0.282667 0.503067 0.725978 N\n0.282667 0.496933 0.225978 N\n0.435218 0.118543 0.675894 N\n0.435218 0.881457 0.175894 N\n0.882153 0.408630 0.124950 N\n0.882153 0.591370 0.624950 N\n0.079566 0.594248 0.942204 N\n0.079566 0.405752 0.442204 N\n0.705591 0.410107 0.821257 N\n0.705591 0.589893 0.321257 N\n0.496864 0.540861 0.020952 N\n0.496864 0.459139 0.520952 N\n",
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{
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"structure_string": "Na5 Ni8 O16\n1.0\n5.854259 0.000000 0.000000\n1.334942 6.738444 0.000000\n1.773299 0.936053 7.944019\nNa Ni O\n5 8 16\ndirect\n0.781564 0.267645 0.729784 Na\n0.500000 0.500000 0.500000 Na\n0.218436 0.732355 0.270216 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.625043 0.876970 0.625215 Ni\n0.376834 0.625277 0.875971 Ni\n0.125965 0.878127 0.628103 Ni\n0.623166 0.374723 0.124029 Ni\n0.374957 0.123030 0.374785 Ni\n0.875769 0.626786 0.876188 Ni\n0.124231 0.373214 0.123812 Ni\n0.874035 0.121873 0.371897 Ni\n0.839671 0.901919 0.796613 O\n0.655824 0.605296 0.711477 O\n0.594217 0.148196 0.538472 O\n0.336539 0.896487 0.792470 O\n0.818188 0.394764 0.275773 O\n0.405783 0.851804 0.461528 O\n0.663461 0.103513 0.207530 O\n0.181812 0.605236 0.724227 O\n0.569773 0.648501 0.031637 O\n0.083317 0.145943 0.530576 O\n0.344176 0.394704 0.288523 O\n0.160329 0.098081 0.203387 O\n0.430227 0.351499 0.968363 O\n0.916683 0.854057 0.469424 O\n0.096364 0.646095 0.041188 O\n0.903636 0.353905 0.958812 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.453566914312754,
"density_atomic": 0.09253929102845576,
"volume": 313.3803995870524,
"volume_molar": 6.507658199097503,
"formula_full": "Na5 Ni8 O16",
"formula_reduced": "Na5(NiO2)8",
"formula_anonymous": "A5B8C16",
"energy": -166.28191009,
"energy_per_atom": -5.733858968620689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.96191009,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.0001879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.444000Z",
"spacegroup": 2
},
{
"id": "mp-39419",
"created_at": "2022-09-04T14:41:25.720894Z",
"structure_string": "Nd4 Ti4 Cd4 Sb4 O28\n1.0\n7.364142 0.000000 0.000000\n0.000000 7.364142 0.000000\n0.000000 0.000000 10.467237\nNd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.736142 0.000000 Nd\n0.263858 0.000000 0.250000 Nd\n0.000000 0.263858 0.500000 Nd\n0.736142 0.000000 0.750000 Nd\n0.761612 0.000000 0.250000 Ti\n0.000000 0.761612 0.500000 Ti\n0.238388 0.000000 0.750000 Ti\n0.000000 0.238388 0.000000 Ti\n0.500000 0.735754 0.000000 Cd\n0.500000 0.264246 0.500000 Cd\n0.735754 0.500000 0.750000 Cd\n0.264246 0.500000 0.250000 Cd\n0.244055 0.500000 0.750000 Sb\n0.500000 0.755945 0.500000 Sb\n0.500000 0.244055 0.000000 Sb\n0.755945 0.500000 0.250000 Sb\n0.260695 0.739305 0.125000 O\n0.555190 0.945619 0.369400 O\n0.739305 0.260695 0.625000 O\n0.952576 0.952576 0.375000 O\n0.054381 0.444810 0.880600 O\n0.047424 0.047424 0.875000 O\n0.047424 0.952576 0.625000 O\n0.249563 0.235944 0.071717 O\n0.235944 0.249563 0.678283 O\n0.249563 0.764056 0.428283 O\n0.448485 0.448485 0.875000 O\n0.444810 0.054381 0.869400 O\n0.444810 0.945619 0.630600 O\n0.551515 0.551515 0.375000 O\n0.555190 0.054381 0.130600 O\n0.551515 0.448485 0.125000 O\n0.750437 0.764056 0.571717 O\n0.739305 0.739305 0.875000 O\n0.764056 0.249563 0.321717 O\n0.764056 0.750437 0.178283 O\n0.750437 0.235944 0.928283 O\n0.945619 0.555190 0.380600 O\n0.945619 0.444810 0.119400 O\n0.952576 0.047424 0.125000 O\n0.054381 0.555190 0.619400 O\n0.260695 0.260695 0.375000 O\n0.235944 0.750437 0.821717 O\n0.448485 0.551515 0.625000 O\n",
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"elements": [
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"Cd",
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"O"
],
"chemical_system": "Cd-Nd-O-Sb-Ti",
"density": 6.29850644031926,
"density_atomic": 0.07751331494361217,
"volume": 567.6444109248615,
"volume_molar": 7.769169418674541,
"formula_full": "Nd4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "NdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -331.55920003,
"energy_per_atom": -7.535436364318182,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -312.32320003,
"band_gap": 2.5106,
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"total_magnetization": 0.0018431,
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"updated_at": "2021-11-28T01:35:26.096000Z",
"spacegroup": 91
}
]
}