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{
"id": "mp-753916",
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"structure_string": "V6 Fe2 O16\n1.0\n6.290217 0.000000 0.000000\n2.242833 7.229856 0.000000\n2.941644 3.050220 6.284335\nV Fe O\n6 2 16\ndirect\n0.793866 0.443457 0.732138 V\n0.801566 0.949574 0.700808 V\n0.603238 0.707370 0.281175 V\n0.396762 0.292630 0.718825 V\n0.198434 0.050426 0.299192 V\n0.206134 0.556543 0.267862 V\n0.592497 0.199409 0.308160 Fe\n0.407503 0.800591 0.691840 Fe\n0.745083 0.706255 0.698721 O\n0.727384 0.222470 0.700257 O\n0.895750 0.092475 0.363884 O\n0.885748 0.600629 0.353975 O\n0.717304 0.814716 0.012499 O\n0.727656 0.317084 0.995093 O\n0.480780 0.068121 0.650001 O\n0.481800 0.539072 0.656613 O\n0.518200 0.460928 0.343387 O\n0.519220 0.931879 0.349999 O\n0.272344 0.682916 0.004907 O\n0.282696 0.185284 0.987501 O\n0.104250 0.907525 0.636116 O\n0.114252 0.399371 0.646025 O\n0.254917 0.293745 0.301279 O\n0.272616 0.777530 0.299743 O\n",
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{
"id": "mp-1104317",
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{
"id": "mp-1211539",
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"structure_string": "K4 Ru4 O8\n1.0\n-3.181639 3.181639 6.314806\n3.181639 -3.181639 6.314806\n3.181639 3.181639 -6.314806\nK Ru O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 K\n0.375000 0.625000 0.750000 K\n0.375000 0.625000 0.250000 K\n0.375000 0.125000 0.750000 K\n0.375000 0.125000 0.250000 Ru\n0.875000 0.125000 0.750000 Ru\n0.875000 0.125000 0.250000 Ru\n0.875000 0.625000 0.750000 Ru\n0.151097 0.336853 0.185755 O\n0.151097 0.965342 0.814245 O\n0.086853 0.401097 0.685755 O\n0.598903 0.913147 0.314245 O\n0.715342 0.401097 0.314245 O\n0.598903 0.284658 0.685755 O\n0.663147 0.848903 0.814245 O\n0.034658 0.848903 0.185755 O\n",
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{
"id": "mp-683320",
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"structure_string": "Sr4 Dy2 Ga2 Cu4 O14\n1.0\n5.406632 0.000000 0.000000\n-0.003702 5.511962 0.000000\n-2.699923 -2.756525 11.559922\nSr Dy Ga Cu O\n4 2 2 4 14\ndirect\n0.150935 0.134545 0.697819 Sr\n0.650202 0.667055 0.696958 Sr\n0.344748 0.332818 0.302231 Sr\n0.845006 0.864658 0.302691 Sr\n0.500536 0.499248 0.999806 Dy\n0.999090 0.999001 0.000538 Dy\n0.209463 0.681137 0.499481 Ga\n0.708033 0.317635 0.499903 Ga\n0.927879 0.428659 0.143949 Cu\n0.572656 0.071233 0.856798 Cu\n0.072030 0.569712 0.856437 Cu\n0.427401 0.927443 0.143730 Cu\n0.688177 0.188978 0.122414 O\n0.201390 0.720142 0.646966 O\n0.684739 0.685614 0.128610 O\n0.858317 0.631991 0.499521 O\n0.815524 0.312003 0.872390 O\n0.308965 0.811423 0.878863 O\n0.188931 0.188175 0.121565 O\n0.356988 0.366039 0.499339 O\n0.316384 0.314044 0.870941 O\n0.348954 0.869701 0.352784 O\n0.696746 0.132525 0.647949 O\n0.184398 0.686063 0.129481 O\n0.848593 0.275894 0.353362 O\n0.809840 0.808083 0.877545 O\n",
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{
"id": "mp-1206438",
"created_at": "2022-09-04T14:44:41.069634Z",
"structure_string": "Rb2 Cu1 F6\n1.0\n0.000000 4.317295 4.317295\n4.317295 0.000000 4.317295\n4.317295 4.317295 0.000000\nRb Cu F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Cu\n0.784666 0.215334 0.215334 F\n0.215334 0.784666 0.784666 F\n0.215334 0.784666 0.215334 F\n0.784666 0.215334 0.784666 F\n0.215334 0.215334 0.784666 F\n0.784666 0.784666 0.215334 F\n",
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{
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"structure_string": "Ni1 H2 O2\n1.0\n1.586721 2.726516 0.000000\n-1.586721 2.726516 0.000000\n0.000000 0.305629 4.608637\nNi H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.692452 0.692452 0.568015 H\n0.307548 0.307548 0.431985 H\n0.680670 0.680670 0.778812 O\n0.319330 0.319330 0.221188 O\n",
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{
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"structure_string": "Te2 C8 S8 N16 Cl4 O4\n1.0\n14.461002 0.000000 0.000000\n0.000000 7.920500 0.000000\n0.000000 4.343651 11.321424\nTe C S N Cl O\n2 8 8 16 4 4\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.211877 0.954797 0.126033 C\n0.711877 0.045203 0.373967 C\n0.788123 0.045203 0.873967 C\n0.288123 0.954797 0.626033 C\n0.057487 0.195888 0.372873 C\n0.557487 0.804112 0.127127 C\n0.942513 0.804112 0.627127 C\n0.442513 0.195888 0.872873 C\n0.171951 0.856321 0.037003 S\n0.671951 0.143679 0.462997 S\n0.828049 0.143679 0.962997 S\n0.328049 0.856321 0.537003 S\n0.990547 0.715258 0.196450 S\n0.490547 0.284742 0.303550 S\n0.009453 0.284742 0.803550 S\n0.509453 0.715258 0.696450 S\n0.184474 0.303894 0.065829 N\n0.684474 0.696106 0.434171 N\n0.815526 0.696106 0.934171 N\n0.315526 0.303894 0.565829 N\n0.240278 0.029299 0.188420 N\n0.740278 0.970701 0.311580 N\n0.759722 0.970701 0.811580 N\n0.259722 0.029299 0.688420 N\n0.115005 0.104243 0.444394 N\n0.615005 0.895757 0.055606 N\n0.884995 0.895757 0.555606 N\n0.384995 0.104243 0.944394 N\n0.999332 0.286844 0.301029 N\n0.499332 0.713156 0.198971 N\n0.000668 0.713156 0.698971 N\n0.500668 0.286844 0.801029 N\n0.356905 0.348078 0.263385 Cl\n0.856905 0.651922 0.236615 Cl\n0.643095 0.651922 0.736615 Cl\n0.143095 0.348078 0.763385 Cl\n0.259476 0.384564 0.501892 O\n0.759476 0.615436 0.998108 O\n0.740524 0.615436 0.498108 O\n0.240524 0.384564 0.001892 O\n",
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"formula_full": "Te2 C8 S8 N16 Cl4 O4",
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{
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{
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{
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"structure_string": "Nd4 Mn4 B16\n1.0\n6.020076 0.000000 0.000000\n0.000000 11.647025 0.000000\n0.000000 0.000000 3.510156\nNd Mn B\n4 4 16\ndirect\n0.625283 0.348979 0.000000 Nd\n0.374717 0.651021 0.000000 Nd\n0.125283 0.151021 0.000000 Nd\n0.874717 0.848979 0.000000 Nd\n0.626454 0.082450 0.000000 Mn\n0.373546 0.917550 0.000000 Mn\n0.126454 0.417550 0.000000 Mn\n0.873546 0.582450 0.000000 Mn\n0.777051 0.181408 0.500000 B\n0.222949 0.818592 0.500000 B\n0.277051 0.318592 0.500000 B\n0.722949 0.681408 0.500000 B\n0.858350 0.032604 0.500000 B\n0.141650 0.967396 0.500000 B\n0.358350 0.467396 0.500000 B\n0.641650 0.532604 0.500000 B\n0.889683 0.454935 0.500000 B\n0.110317 0.545065 0.500000 B\n0.389683 0.045065 0.500000 B\n0.610317 0.954935 0.500000 B\n0.977254 0.312230 0.500000 B\n0.022746 0.687770 0.500000 B\n0.477254 0.187770 0.500000 B\n0.522746 0.812230 0.500000 B\n",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.458000Z",
"spacegroup": 55
},
{
"id": "mp-1522633",
"created_at": "2022-09-04T14:44:50.700557Z",
"structure_string": "Ba4 Ce4 Eu4 Sb4 O24\n1.0\n8.666932 0.000000 0.000000\n0.000000 8.620837 0.000000\n0.000000 0.000000 8.657066\nBa Ce Eu Sb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.754775 0.747183 0.748470 Ce\n0.245225 0.252817 0.748470 Ce\n0.245225 0.747183 0.251530 Ce\n0.754775 0.252817 0.251530 Ce\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n-0.000000 0.500000 0.000000 Eu\n-0.000000 0.000000 0.500000 Eu\n0.247118 0.251164 0.251335 Sb\n0.752882 0.748836 0.251335 Sb\n0.752882 0.251164 0.748665 Sb\n0.247118 0.748836 0.748665 Sb\n0.013951 0.207212 0.288942 O\n0.986049 0.792788 0.288942 O\n0.986049 0.207212 0.711058 O\n0.013951 0.792788 0.711058 O\n0.278813 0.014586 0.214515 O\n0.278813 0.985414 0.785485 O\n0.721187 0.985414 0.214515 O\n0.721187 0.014586 0.785485 O\n0.206535 0.289579 0.013180 O\n0.793465 0.289579 0.986820 O\n0.206535 0.710421 0.986820 O\n0.793465 0.710421 0.013180 O\n0.485214 0.294386 0.213070 O\n0.514786 0.705614 0.213070 O\n0.514786 0.294386 0.786930 O\n0.485214 0.705614 0.786930 O\n0.209571 0.486035 0.293461 O\n0.209571 0.513965 0.706539 O\n0.790429 0.513965 0.293461 O\n0.790429 0.486035 0.706539 O\n0.284240 0.220116 0.486744 O\n0.715760 0.220116 0.513256 O\n0.284240 0.779884 0.513256 O\n0.715760 0.779884 0.486744 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Ce-Eu-O-Sb",
"density": 6.645650313366817,
"density_atomic": 0.06184070613799157,
"volume": 646.8231444631932,
"volume_molar": 9.738150056957911,
"formula_full": "Ba4 Ce4 Eu4 Sb4 O24",
"formula_reduced": "BaCeEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -322.09085738,
"energy_per_atom": -8.0522714345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.60285738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.089363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.009000Z",
"spacegroup": 16
}
]
}