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{
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{
"id": "mp-772740",
"created_at": "2022-09-04T14:44:14.282499Z",
"structure_string": "Ba8 Lu12 O26\n1.0\n-5.984526 0.000000 0.000000\n-0.002662 -12.175910 0.000000\n2.984942 6.073209 10.577856\nBa Lu O\n8 12 26\ndirect\n0.841694 0.969935 0.680370 Ba\n0.665588 0.785073 0.328384 Ba\n0.167449 0.541388 0.328961 Ba\n0.339025 0.707693 0.681732 Ba\n0.661400 0.292793 0.320005 Ba\n0.836567 0.456206 0.671923 Ba\n0.338402 0.213496 0.672058 Ba\n0.165136 0.028127 0.319340 Ba\n0.605915 0.908867 0.071950 Lu\n0.252093 0.875992 0.505095 Lu\n0.063767 0.653474 0.096487 Lu\n0.564985 0.441465 0.096666 Lu\n0.752937 0.628760 0.507389 Lu\n0.034030 0.837283 0.928747 Lu\n0.106802 0.163106 0.072443 Lu\n0.246936 0.371572 0.495178 Lu\n0.465912 0.557736 0.903787 Lu\n0.966205 0.345243 0.903999 Lu\n0.747782 0.122597 0.495188 Lu\n0.534135 0.090055 0.927968 Lu\n0.302128 0.999426 0.999235 O\n0.803008 0.999224 0.999430 O\n0.640351 0.007319 0.265377 O\n0.907834 0.804743 0.060996 O\n0.495376 0.992043 0.487452 O\n0.122881 0.765517 0.291753 O\n0.420335 0.615550 0.097314 O\n0.505445 0.754691 0.509691 O\n0.007439 0.756587 0.515209 O\n0.920306 0.480327 0.097003 O\n0.881697 0.740259 0.734512 O\n0.626709 0.522758 0.292058 O\n0.347249 0.744671 0.940909 O\n0.995235 0.495074 0.488979 O\n0.506716 0.505862 0.513837 O\n0.407305 0.254842 0.059747 O\n0.329761 0.475892 0.708496 O\n0.147922 0.262096 0.266909 O\n0.820775 0.519414 0.903327 O\n0.497878 0.246034 0.489571 O\n0.998063 0.241755 0.488458 O\n0.319919 0.383861 0.903092 O\n0.827283 0.232156 0.708690 O\n0.006946 0.006130 0.512086 O\n0.847050 0.196716 0.942485 O\n0.382332 0.992761 0.733712 O\n",
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],
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"volume": 770.7771617132901,
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"formula_full": "Ba8 Lu12 O26",
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"updated_at": "2021-11-28T01:36:26.405000Z",
"spacegroup": 1
},
{
"id": "mp-1048867",
"created_at": "2022-09-04T14:45:24.278335Z",
"structure_string": "V12 Zn6 O24\n1.0\n3.033533 -5.254234 0.000000\n3.033533 5.254234 0.000000\n0.000000 0.000000 14.912404\nV Zn O\n12 6 24\ndirect\n0.834492 0.165508 0.167046 V\n0.331015 0.165508 0.167046 V\n0.500221 0.499779 0.499442 V\n0.834492 0.668985 0.167046 V\n0.666667 0.333333 0.333123 V\n0.999559 0.499779 0.499442 V\n0.167413 0.832587 0.832986 V\n0.500221 0.000441 0.499442 V\n0.167413 0.334826 0.832986 V\n0.333333 0.666667 0.665429 V\n0.665174 0.832587 0.832986 V\n0.666667 0.333333 0.958503 V\n0.333333 0.666667 0.046713 Zn\n0.000000 0.000000 0.374945 Zn\n0.000000 0.000000 0.001670 Zn\n0.666667 0.333333 0.707641 Zn\n0.333333 0.666667 0.290638 Zn\n0.000000 0.000000 0.624894 Zn\n0.689340 0.844670 0.091541 O\n0.000000 0.000000 0.241329 O\n0.155330 0.310660 0.091541 O\n0.155330 0.844670 0.091541 O\n0.514373 0.485627 0.246285 O\n0.363404 0.181702 0.419307 O\n0.514373 0.028745 0.246285 O\n0.666667 0.333333 0.089009 O\n0.818298 0.636596 0.419307 O\n0.666667 0.333333 0.571811 O\n0.971255 0.485627 0.246285 O\n0.818298 0.181702 0.419307 O\n0.180733 0.819267 0.580321 O\n0.028465 0.514232 0.752412 O\n0.180733 0.361465 0.580321 O\n0.333333 0.666667 0.427752 O\n0.333333 0.666667 0.905757 O\n0.485768 0.971535 0.752412 O\n0.638535 0.819267 0.580321 O\n0.485768 0.514232 0.752412 O\n0.840537 0.159463 0.910129 O\n0.000000 0.000000 0.761924 O\n0.840537 0.681073 0.910129 O\n0.318927 0.159463 0.910129 O\n",
"nsites": 42,
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"elements": [
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"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 4.8475317492640855,
"density_atomic": 0.08835141303330528,
"volume": 475.3744004543258,
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"formula_full": "V12 Zn6 O24",
"formula_reduced": "V2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -333.64000684,
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"updated_at": "2021-11-28T01:36:56.103000Z",
"spacegroup": 156
},
{
"id": "mp-1180725",
"created_at": "2022-09-04T14:47:34.329420Z",
"structure_string": "La2 Co2 O6\n1.0\n-2.703929 -2.757232 -3.903483\n2.726153 -2.808690 3.924454\n-2.756133 2.779155 3.934000\nLa Co O\n2 2 6\ndirect\n0.505713 0.754958 0.250135 La\n0.494275 0.245044 0.749854 La\n0.999992 0.000001 0.999994 Co\n0.999992 0.500000 0.499994 Co\n0.994256 0.207183 0.698878 O\n0.005732 0.792819 0.301111 O\n0.522006 0.803067 0.804837 O\n0.477977 0.196931 0.195153 O\n0.077504 0.330513 0.250395 O\n0.922471 0.669485 0.749585 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Co-La-O",
"density": 6.837647802375601,
"density_atomic": 0.08374919186233627,
"volume": 119.40413725349873,
"volume_molar": 7.190685218669293,
"formula_full": "La2 Co2 O6",
"formula_reduced": "LaCoO3",
"formula_anonymous": "ABC3",
"energy": -79.43823356,
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"updated_at": "2021-11-28T01:38:15.139000Z",
"spacegroup": 15
},
{
"id": "mp-1218246",
"created_at": "2022-09-04T14:39:40.628601Z",
"structure_string": "Sr2 La6 Mn2 Cu2 O16\n1.0\n1.915406 -1.926593 6.536105\n0.009061 7.715683 0.000063\n-7.671015 -0.009104 0.000098\nSr La Mn Cu O\n2 6 2 2 16\ndirect\n0.286359 0.321605 0.821577 Sr\n0.286274 0.821574 0.321590 Sr\n0.279160 0.319789 0.319798 La\n0.279201 0.819777 0.819784 La\n0.716705 0.679175 0.679153 La\n0.716685 0.179166 0.179191 La\n0.720208 0.180053 0.680026 La\n0.720137 0.679986 0.180033 La\n0.000420 0.000099 0.500095 Mn\n0.000427 0.500099 0.000094 Mn\n0.007230 0.501858 0.501882 Cu\n0.007215 0.001847 0.001862 Cu\n0.625288 0.406299 0.406274 O\n0.625306 0.906259 0.906277 O\n0.667148 0.416795 0.916789 O\n0.667099 0.916757 0.416778 O\n0.352911 0.088227 0.588195 O\n0.352868 0.588185 0.088179 O\n0.371138 0.592788 0.592795 O\n0.371142 0.092810 0.092799 O\n0.994241 0.499539 0.750770 O\n0.994244 0.999542 0.250794 O\n0.994254 0.497615 0.246358 O\n0.994246 0.997613 0.746329 O\n0.992515 0.246173 0.999261 O\n0.992527 0.746174 0.499267 O\n0.992523 0.750092 0.997020 O\n0.992524 0.250102 0.497029 O\n",
"nsites": 28,
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"elements": [
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"La",
"Mn",
"Cu",
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],
"chemical_system": "Cu-La-Mn-O-Sr",
"density": 6.445611342254644,
"density_atomic": 0.0723785258859763,
"volume": 386.85507417090315,
"volume_molar": 8.320341822776497,
"formula_full": "Sr2 La6 Mn2 Cu2 O16",
"formula_reduced": "SrLa3MnCuO8",
"formula_anonymous": "ABCD3E8",
"energy": -222.42727897,
"energy_per_atom": -7.943831391785714,
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:34:43.372000Z",
"spacegroup": 38
},
{
"id": "mp-1413707",
"created_at": "2022-09-04T14:43:40.743192Z",
"structure_string": "Mg1 W1 O3\n1.0\n3.015247 2.768686 0.000000\n-3.015247 2.768686 0.000000\n0.000000 0.617101 4.103186\nMg W O\n1 1 3\ndirect\n0.459559 0.459559 0.299289 Mg\n0.024151 0.024151 0.037689 W\n0.515041 0.983101 0.110389 O\n0.983101 0.515041 0.110389 O\n0.084802 0.084802 0.559471 O\n",
"nsites": 5,
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"elements": [
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"W",
"O"
],
"chemical_system": "Mg-O-W",
"density": 6.208463463994726,
"density_atomic": 0.07298308308870588,
"volume": 68.50902686479888,
"volume_molar": 8.251420062208807,
"formula_full": "Mg1 W1 O3",
"formula_reduced": "MgWO3",
"formula_anonymous": "ABC3",
"energy": -39.719279320000005,
"energy_per_atom": -7.943855864000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:18.519000Z",
"spacegroup": 8
},
{
"id": "mp-1048077",
"created_at": "2022-09-04T14:44:31.305929Z",
"structure_string": "Ca4 W4 O8\n1.0\n1.655465 9.218806 0.000000\n-1.655465 9.218806 0.000000\n0.000000 4.029842 9.102613\nCa W O\n4 4 8\ndirect\n0.658171 0.658171 0.310475 Ca\n0.341829 0.341829 0.689525 Ca\n0.989289 0.989289 0.228476 Ca\n0.010711 0.010711 0.771524 Ca\n0.345288 0.345288 0.996323 W\n0.810507 0.810507 0.354507 W\n0.189493 0.189493 0.645493 W\n0.654712 0.654712 0.003677 W\n0.196105 0.196105 0.855993 O\n0.605894 0.605894 0.685290 O\n0.394106 0.394106 0.314710 O\n0.803895 0.803895 0.144007 O\n0.875366 0.875366 0.828104 O\n0.220777 0.220777 0.406307 O\n0.124634 0.124634 0.171896 O\n0.779223 0.779223 0.593693 O\n",
"nsites": 16,
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"elements": [
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"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 6.1181078959304624,
"density_atomic": 0.05758763308527335,
"volume": 277.8374304133645,
"volume_molar": 10.457350714662413,
"formula_full": "Ca4 W4 O8",
"formula_reduced": "CaWO2",
"formula_anonymous": "ABC2",
"energy": -127.10240506,
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"spacegroup": 12
},
{
"id": "mp-768470",
"created_at": "2022-09-04T14:40:39.034787Z",
"structure_string": "Li3 Mn6 P6 O24\n1.0\n6.761338 0.000000 0.000000\n-2.714824 8.118249 0.000000\n-2.826895 -1.164057 8.162722\nLi Mn P O\n3 6 6 24\ndirect\n0.743725 0.009671 0.006608 Li\n0.256275 0.990329 0.993392 Li\n0.000000 0.500000 0.500000 Li\n0.359927 0.936012 0.618154 Mn\n0.740765 0.718825 0.282224 Mn\n0.861318 0.618526 0.940330 Mn\n0.138682 0.381474 0.059670 Mn\n0.259235 0.281175 0.717776 Mn\n0.640073 0.063988 0.381846 Mn\n0.375476 0.661119 0.882264 P\n0.755062 0.298394 0.710807 P\n0.885426 0.875948 0.665506 P\n0.114574 0.124052 0.334494 P\n0.244938 0.701606 0.289193 P\n0.624524 0.338881 0.117736 P\n0.397011 0.843238 0.849534 O\n0.960041 0.263994 0.833485 O\n0.194844 0.597295 0.965812 O\n0.774654 0.279442 0.540439 O\n0.696083 0.459789 0.273182 O\n0.605764 0.674744 0.009173 O\n0.887546 0.984146 0.309774 O\n0.849832 0.730761 0.543415 O\n0.750076 0.477180 0.735262 O\n0.307051 0.051275 0.392877 O\n0.537805 0.179145 0.729059 O\n0.911644 0.831389 0.844953 O\n0.088356 0.168611 0.155047 O\n0.462195 0.820855 0.270941 O\n0.692949 0.948725 0.607123 O\n0.249924 0.522820 0.264738 O\n0.150168 0.269239 0.456585 O\n0.112454 0.015854 0.690226 O\n0.394236 0.325256 0.990827 O\n0.303917 0.540211 0.726818 O\n0.225346 0.720558 0.459561 O\n0.805156 0.402705 0.034188 O\n0.039959 0.736006 0.166515 O\n0.602989 0.156762 0.150466 O\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.410662902708038,
"density_atomic": 0.08704314744352659,
"volume": 448.0536509241364,
"volume_molar": 6.91856962537706,
"formula_full": "Li3 Mn6 P6 O24",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -309.81340693,
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"updated_at": "2021-11-28T01:35:04.398000Z",
"spacegroup": 2
},
{
"id": "mp-755780",
"created_at": "2022-09-04T14:41:03.522747Z",
"structure_string": "Li12 Nb8 Cr4 O24\n1.0\n-0.001650 -3.044155 4.976133\n-3.728686 -5.713892 -0.073868\n9.100022 -9.869629 -2.620198\nLi Nb Cr O\n12 8 4 24\ndirect\n0.083331 0.166694 0.666669 Li\n0.583338 0.166678 0.666670 Li\n0.333359 0.666640 0.166668 Li\n0.833356 0.666654 0.166668 Li\n0.251705 0.482925 0.013584 Li\n0.751716 0.482948 0.013567 Li\n0.501737 0.982932 0.513575 Li\n0.001703 0.982927 0.513574 Li\n0.414959 0.850426 0.319764 Li\n0.914950 0.850405 0.319774 Li\n0.664946 0.350408 0.819768 Li\n0.164981 0.350411 0.819767 Li\n0.011058 0.987885 0.989931 Nb\n0.511029 0.987897 0.989941 Nb\n0.261045 0.487905 0.489955 Nb\n0.761038 0.487910 0.489954 Nb\n0.655621 0.345431 0.343378 Nb\n0.155643 0.345422 0.343365 Nb\n0.905624 0.845460 0.843384 Nb\n0.405632 0.845443 0.843394 Nb\n0.833367 0.666674 0.666697 Cr\n0.583222 0.166753 0.166703 Cr\n0.333295 0.666630 0.666653 Cr\n0.083259 0.166631 0.166627 Cr\n0.877149 0.734411 0.511402 O\n0.377139 0.734426 0.511385 O\n0.127005 0.234427 0.011365 O\n0.627113 0.234434 0.011381 O\n0.289650 0.598916 0.821949 O\n0.789675 0.598895 0.821992 O\n0.539605 0.098926 0.321936 O\n0.039511 0.098910 0.321939 O\n0.033005 0.111393 0.823078 O\n0.532961 0.111410 0.823090 O\n0.282995 0.611391 0.323078 O\n0.782955 0.611413 0.323089 O\n0.633672 0.221947 0.510257 O\n0.133718 0.221919 0.510235 O\n0.883689 0.721951 0.010201 O\n0.383663 0.721952 0.010253 O\n0.215793 0.391177 0.176914 O\n0.715788 0.391225 0.176907 O\n0.465817 0.891287 0.676925 O\n0.965799 0.891271 0.676923 O\n0.450831 0.942046 0.156410 O\n0.950846 0.941980 0.156411 O\n0.700846 0.442093 0.656424 O\n0.200853 0.442112 0.656426 O\n",
"nsites": 48,
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"elements": [
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],
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"volume_molar": 5.9422343006448575,
"formula_full": "Li12 Nb8 Cr4 O24",
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"energy": -381.31400226,
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"updated_at": "2021-11-28T01:35:10.808000Z",
"spacegroup": 12
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{
"id": "mp-7724",
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"structure_string": "Li2 U1 O4\n1.0\n-2.178821 2.178821 5.285420\n2.178821 -2.178821 5.285420\n2.178821 2.178821 -5.285420\nLi U O\n2 1 4\ndirect\n0.642608 0.642608 0.000000 Li\n0.357392 0.357392 0.000000 Li\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 O\n0.181098 0.181098 0.000000 O\n0.818902 0.818902 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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"structure_string": "Ca4 Mn2 Al4 Si6 O26\n1.0\n5.757914 0.000000 0.000000\n0.000000 8.916726 0.000000\n0.000000 4.167532 9.484063\nCa Mn Al Si O\n4 2 4 6 26\ndirect\n0.750000 0.607108 0.156532 Ca\n0.250000 0.392892 0.843468 Ca\n0.750000 0.206008 0.417712 Ca\n0.250000 0.793992 0.582288 Ca\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.048739 0.250503 Al\n0.750000 0.951261 0.749497 Al\n0.750000 0.869033 0.322385 Si\n0.250000 0.130967 0.677615 Si\n0.250000 0.412019 0.266849 Si\n0.750000 0.587981 0.733151 Si\n0.750000 0.298613 0.043270 Si\n0.250000 0.701387 0.956730 Si\n0.509950 0.200289 0.033401 O\n0.009950 0.799711 0.966599 O\n0.490050 0.799711 0.966599 O\n0.990050 0.200289 0.033401 O\n0.750000 0.338337 0.179613 O\n0.250000 0.661663 0.820387 O\n0.250000 0.938410 0.132654 O\n0.750000 0.061590 0.867346 O\n0.515112 0.956208 0.352503 O\n0.015112 0.043792 0.647497 O\n0.484888 0.043792 0.647497 O\n0.984888 0.956208 0.352503 O\n0.482257 0.460490 0.332644 O\n0.982257 0.539510 0.667356 O\n0.517743 0.539510 0.667356 O\n0.017743 0.460490 0.332644 O\n0.250000 0.220073 0.294905 O\n0.750000 0.779927 0.705095 O\n0.750000 0.669797 0.408013 O\n0.250000 0.330203 0.591987 O\n0.250000 0.523213 0.094432 O\n0.750000 0.476787 0.905568 O\n0.750000 0.895753 0.149779 O\n0.250000 0.104247 0.850221 O\n0.250000 0.639995 0.449767 O\n0.750000 0.360005 0.550233 O\n",
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