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{
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"results": [
{
"id": "mp-1175669",
"created_at": "2022-09-04T14:47:00.773837Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.797002 0.000000 0.000000\n1.449931 6.417401 0.000000\n1.274853 0.224714 7.601683\nLi Mn Co O\n9 2 5 16\ndirect\n0.942080 0.878903 0.375540 Li\n0.678733 0.373107 0.870099 Li\n0.554762 0.119349 0.634922 Li\n0.316817 0.625735 0.123440 Li\n0.197041 0.368067 0.877883 Li\n0.806344 0.633765 0.120126 Li\n0.434143 0.877391 0.370799 Li\n0.056507 0.119925 0.628290 Li\n0.493754 0.000864 0.001982 Li\n0.004111 0.999801 0.002292 Mn\n0.627450 0.246014 0.245675 Mn\n0.756926 0.501789 0.499848 Co\n0.253511 0.502006 0.503593 Co\n0.375614 0.757776 0.756462 Co\n0.132360 0.247397 0.247220 Co\n0.860645 0.761625 0.753771 Co\n0.204159 0.958627 0.180495 O\n0.959781 0.453771 0.679696 O\n0.854645 0.200608 0.415772 O\n0.586020 0.683000 0.923419 O\n0.463472 0.437821 0.674641 O\n0.082733 0.711518 0.941834 O\n0.730864 0.960321 0.180118 O\n0.357673 0.193984 0.412919 O\n0.649199 0.806792 0.567432 O\n0.405728 0.307014 0.083447 O\n0.258552 0.056767 0.824861 O\n0.047707 0.536650 0.320163 O\n0.908035 0.292645 0.075151 O\n0.547851 0.541155 0.315946 O\n0.159154 0.799966 0.571864 O\n0.793626 0.045847 0.820301 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:37:50.649000Z",
"spacegroup": 1
},
{
"id": "mp-744184",
"created_at": "2022-09-04T14:45:59.983388Z",
"structure_string": "Tb2 Fe2 Ge4 O14\n1.0\n4.319493 5.435045 0.000000\n-4.319493 5.435045 0.000000\n0.000000 3.126861 6.015468\nTb Fe Ge O\n2 2 4 14\ndirect\n0.210955 0.789045 0.000000 Tb\n0.789045 0.210955 0.000000 Tb\n0.303094 0.696906 0.500000 Fe\n0.696906 0.303094 0.500000 Fe\n0.220854 0.220854 0.479722 Ge\n0.779146 0.779146 0.520278 Ge\n0.698346 0.698346 0.077421 Ge\n0.301654 0.301654 0.922579 Ge\n0.433216 0.790848 0.172433 O\n0.209152 0.566784 0.827567 O\n0.566784 0.209152 0.827567 O\n0.790848 0.433216 0.172433 O\n0.367736 0.367736 0.534119 O\n0.632264 0.632264 0.465881 O\n0.317863 0.317863 0.181251 O\n0.682137 0.682137 0.818749 O\n0.130569 0.130569 0.965912 O\n0.869431 0.869431 0.034088 O\n0.276181 0.947924 0.594564 O\n0.052076 0.723819 0.405436 O\n0.723819 0.052076 0.405436 O\n0.947924 0.276181 0.594564 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Tb2 Fe2 Ge4 O14",
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"spacegroup": 12
},
{
"id": "mp-1176169",
"created_at": "2022-09-04T14:42:43.132466Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.961886 0.000000 0.000000\n1.458782 6.357591 0.000000\n0.636396 0.374904 15.455456\nLi Mn Co O\n9 2 5 16\ndirect\n0.936108 0.124895 0.811739 Li\n0.186058 0.625210 0.561329 Li\n0.443441 0.126398 0.314442 Li\n0.559082 0.875601 0.686876 Li\n0.803207 0.383481 0.437824 Li\n0.070663 0.860347 0.189002 Li\n0.701310 0.621428 0.069676 Li\n0.303699 0.379079 0.933674 Li\n0.731990 0.510558 0.246578 Li\n0.005074 0.998912 0.000598 Mn\n0.376900 0.259082 0.129842 Mn\n0.245008 0.493763 0.749171 Co\n0.503768 0.999631 0.498450 Co\n0.877748 0.242753 0.625064 Co\n0.125871 0.742252 0.370281 Co\n0.627275 0.751924 0.872959 Co\n0.438954 0.058975 0.911418 O\n0.707397 0.545875 0.659796 O\n0.986895 0.038859 0.407023 O\n0.081970 0.803305 0.786665 O\n0.361235 0.293644 0.532922 O\n0.559153 0.812239 0.289471 O\n0.226426 0.541207 0.152889 O\n0.873232 0.296793 0.042057 O\n0.390348 0.192922 0.713862 O\n0.681451 0.707597 0.465910 O\n0.891830 0.196101 0.208482 O\n0.026308 0.949241 0.590688 O\n0.263179 0.471874 0.350405 O\n0.563838 0.952762 0.091468 O\n0.167873 0.697873 0.961539 O\n0.782713 0.445420 0.837897 O\n",
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"elements": [
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-782652",
"created_at": "2022-09-04T14:47:30.622618Z",
"structure_string": "Li4 Ti3 Cr3 Ni2 O16\n1.0\n2.937906 5.073649 0.000000\n-2.937906 5.073649 0.000000\n0.000000 0.004241 9.659463\nLi Ti Cr Ni O\n4 3 3 2 16\ndirect\n0.331243 0.331243 0.893089 Li\n0.006405 0.006405 0.996333 Li\n0.004686 0.004686 0.498283 Li\n0.664032 0.664032 0.395173 Li\n0.164748 0.658913 0.216791 Ti\n0.658913 0.164748 0.216791 Ti\n0.825409 0.825409 0.720834 Ti\n0.167121 0.167121 0.211099 Cr\n0.334155 0.827901 0.711414 Cr\n0.827901 0.334155 0.711414 Cr\n0.334286 0.334286 0.489768 Ni\n0.667330 0.667330 0.989280 Ni\n0.165710 0.682491 0.606103 O\n0.481497 0.481497 0.331121 O\n0.337341 0.337341 0.101913 O\n0.999572 0.999572 0.314003 O\n0.997868 0.997868 0.812592 O\n0.682491 0.165710 0.606103 O\n0.035294 0.477959 0.330644 O\n0.477959 0.035294 0.330644 O\n0.841549 0.841549 0.104522 O\n0.160844 0.160844 0.612582 O\n0.513740 0.964009 0.831186 O\n0.964009 0.513740 0.831186 O\n0.669047 0.669047 0.602022 O\n0.320377 0.847542 0.108284 O\n0.518962 0.518962 0.826337 O\n0.847542 0.320377 0.108284 O\n",
"nsites": 28,
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"formula_full": "Li4 Ti3 Cr3 Ni2 O16",
"formula_reduced": "Li4Ti3Cr3(NiO8)2",
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"energy": -219.67377102,
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{
"id": "mp-755554",
"created_at": "2022-09-04T14:41:27.435153Z",
"structure_string": "Li2 Fe2 F8\n1.0\n5.687286 0.000000 0.000000\n0.000000 4.708951 0.000000\n0.000000 0.220913 5.065736\nLi Fe F\n2 2 8\ndirect\n0.358292 0.500000 0.750000 Li\n0.641708 0.500000 0.250000 Li\n0.834534 0.000000 0.750000 Fe\n0.165466 0.000000 0.250000 Fe\n0.108841 0.780906 0.930680 F\n0.891159 0.780906 0.430680 F\n0.623590 0.738014 0.910454 F\n0.376410 0.738014 0.410454 F\n0.623590 0.261986 0.589546 F\n0.376410 0.261986 0.089546 F\n0.108841 0.219094 0.569320 F\n0.891159 0.219094 0.069320 F\n",
"nsites": 12,
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"elements": [
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"volume": 135.6662412334415,
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"formula_full": "Li2 Fe2 F8",
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"formula_anonymous": "ABC4",
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{
"id": "mp-758623",
"created_at": "2022-09-04T14:39:08.960190Z",
"structure_string": "Li6 Fe1 Ni9 O20\n1.0\n7.556207 -0.037836 -0.061267\n3.098557 6.967614 -0.144625\n-0.059229 -0.162252 6.484017\nLi Fe Ni O\n6 1 9 20\ndirect\n0.100000 0.100000 0.600000 Li\n0.100000 0.600000 0.100000 Li\n0.321228 0.297520 0.795472 Li\n0.332051 0.797315 0.299974 Li\n0.867949 0.402685 0.900026 Li\n0.878772 0.902480 0.404528 Li\n0.600000 0.100000 0.100000 Fe\n0.199769 0.198115 0.202892 Ni\n0.000231 0.001885 0.997108 Ni\n0.197799 0.699356 0.699165 Ni\n0.398378 0.399727 0.405671 Ni\n0.397433 0.897615 0.899273 Ni\n0.600000 0.600000 0.600000 Ni\n0.802567 0.302385 0.300727 Ni\n0.801622 0.800273 0.794329 Ni\n0.002201 0.500644 0.500835 Ni\n0.061130 0.057457 0.284034 O\n0.138870 0.142543 0.915966 O\n0.059004 0.554842 0.772966 O\n0.234128 0.279106 0.489246 O\n0.140996 0.645158 0.427034 O\n0.345785 0.334086 0.125069 O\n0.231946 0.771414 0.973595 O\n0.544242 0.043727 0.833856 O\n0.426574 0.478627 0.678960 O\n0.341407 0.836578 0.627118 O\n0.655758 0.156273 0.366144 O\n0.544068 0.536086 0.334530 O\n0.768378 0.230417 0.026999 O\n0.431622 0.969583 0.173001 O\n0.655932 0.663914 0.865470 O\n0.858593 0.363422 0.572882 O\n0.773426 0.721372 0.521040 O\n0.968054 0.428586 0.226405 O\n0.854215 0.865914 0.074931 O\n0.965872 0.920894 0.710754 O\n",
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{
"id": "mp-776339",
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"structure_string": "Li2 Fe2 F8\n1.0\n5.070914 0.000000 0.000000\n0.000000 5.209419 0.000000\n0.000000 1.371957 5.386066\nLi Fe F\n2 2 8\ndirect\n0.327496 0.500000 0.250000 Li\n0.672504 0.500000 0.750000 Li\n0.813664 0.000000 0.250000 Fe\n0.186336 0.000000 0.750000 Fe\n0.026899 0.767916 0.102045 F\n0.546022 0.748556 0.372554 F\n0.973101 0.767916 0.602045 F\n0.453978 0.748556 0.872554 F\n0.546022 0.251444 0.127446 F\n0.026899 0.232084 0.397955 F\n0.453978 0.251444 0.627446 F\n0.973101 0.232084 0.897955 F\n",
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"formula_full": "Li2 Fe2 F8",
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{
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"structure_string": "Cr4 Cu2 O8\n1.0\n-2.833352 2.834674 -4.312875\n2.834772 -2.832602 -4.312457\n-3.051851 -3.051156 -4.310277\nCr Cu O\n4 2 8\ndirect\n0.625038 0.875021 0.749965 Cr\n0.124985 0.374989 0.250019 Cr\n0.624969 0.375013 0.250034 Cr\n0.624944 0.375027 0.750000 Cr\n0.006122 0.993717 0.999991 Cu\n0.254530 0.745633 0.499972 Cu\n0.407072 0.158565 0.217135 O\n0.372975 0.626923 0.782979 O\n0.874345 0.125769 0.717314 O\n0.840058 0.593809 0.283117 O\n0.841466 0.592935 0.782864 O\n0.373102 0.627042 0.217035 O\n0.874260 0.125645 0.282666 O\n0.406134 0.159911 0.716911 O\n",
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{
"id": "mp-541255",
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"structure_string": "Ba2 Mo4 P6 O24\n1.0\n8.465038 -4.380868 0.000000\n8.465038 4.380868 0.000000\n6.197829 0.000000 7.241256\nBa Mo P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.650751 0.650751 0.650751 Mo\n0.849249 0.849249 0.849249 Mo\n0.349249 0.349249 0.349249 Mo\n0.150751 0.150751 0.150751 Mo\n0.462479 0.037521 0.750000 P\n0.037521 0.750000 0.462479 P\n0.750000 0.462479 0.037521 P\n0.537521 0.962479 0.250000 P\n0.962479 0.250000 0.537521 P\n0.250000 0.537521 0.962479 P\n0.869431 0.744059 0.480825 O\n0.744059 0.480825 0.869431 O\n0.480825 0.869431 0.744059 O\n0.755941 0.630569 0.019175 O\n0.630569 0.019175 0.755941 O\n0.019175 0.755941 0.630569 O\n0.130569 0.255941 0.519175 O\n0.255941 0.519175 0.130569 O\n0.519175 0.130569 0.255941 O\n0.244059 0.369431 0.980825 O\n0.369431 0.980825 0.244059 O\n0.980825 0.244059 0.369431 O\n0.569564 0.788867 0.423383 O\n0.788867 0.423383 0.569564 O\n0.423383 0.569564 0.788867 O\n0.711133 0.930436 0.076617 O\n0.930436 0.076617 0.711133 O\n0.076617 0.711133 0.930436 O\n0.430436 0.211133 0.576617 O\n0.211133 0.576617 0.430436 O\n0.576617 0.430436 0.211133 O\n0.288867 0.069564 0.923383 O\n0.069564 0.923383 0.288867 O\n0.923383 0.288867 0.069564 O\n",
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"updated_at": "2021-11-28T01:35:30.775000Z",
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},
{
"id": "mp-1227123",
"created_at": "2022-09-04T14:44:11.505275Z",
"structure_string": "Ca2 La2 Fe2 O8\n1.0\n2.756431 -6.201481 0.000000\n2.756431 6.201481 0.000000\n0.000000 0.000000 5.507384\nCa La Fe O\n2 2 2 8\ndirect\n0.895409 0.104591 0.250000 Ca\n0.104591 0.895409 0.750000 Ca\n0.391758 0.608242 0.750000 La\n0.608242 0.391758 0.250000 La\n0.245826 0.754174 0.250000 Fe\n0.754174 0.245826 0.750000 Fe\n0.079601 0.920399 0.250000 O\n0.577658 0.422342 0.750000 O\n0.422342 0.577658 0.250000 O\n0.920399 0.079601 0.750000 O\n0.535718 0.029214 0.032609 O\n0.970786 0.464282 0.467391 O\n0.464282 0.970786 0.532609 O\n0.029214 0.535718 0.967391 O\n",
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"elements": [
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"Fe",
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],
"chemical_system": "Ca-Fe-La-O",
"density": 5.2708381320468956,
"density_atomic": 0.07435499324316582,
"volume": 188.28594273709763,
"volume_molar": 8.099174644943583,
"formula_full": "Ca2 La2 Fe2 O8",
"formula_reduced": "CaLaFeO4",
"formula_anonymous": "ABCD4",
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{
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"created_at": "2022-09-04T14:39:27.744254Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.905954 0.000000 0.000000\n1.139334 7.675971 0.000000\n1.371771 1.437231 11.263673\nLi Mn Co O\n8 2 4 14\ndirect\n0.686458 0.155613 0.932133 Li\n0.857406 0.576679 0.202319 Li\n0.000000 0.000000 0.500000 Li\n0.142594 0.423321 0.797681 Li\n0.313542 0.844387 0.067867 Li\n0.431087 0.287035 0.355915 Li\n0.568913 0.712965 0.644085 Li\n0.500000 0.500000 0.000000 Li\n0.937483 0.776342 0.864812 Mn\n0.062517 0.223658 0.135188 Mn\n0.213698 0.642526 0.427717 Co\n0.367466 0.070343 0.715508 Co\n0.632534 0.929657 0.284492 Co\n0.786302 0.357474 0.572283 Co\n0.359224 0.943617 0.886896 O\n0.483273 0.372543 0.175518 O\n0.599035 0.813135 0.459166 O\n0.748452 0.239428 0.747223 O\n0.898271 0.689926 0.022171 O\n0.021546 0.101064 0.310310 O\n0.170051 0.525245 0.603081 O\n0.101729 0.310074 0.977829 O\n0.251548 0.760572 0.252777 O\n0.400965 0.186865 0.540834 O\n0.516727 0.627457 0.824482 O\n0.640776 0.056383 0.113104 O\n0.829949 0.474755 0.396919 O\n0.978454 0.898936 0.689690 O\n",
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"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.131581092781394,
"density_atomic": 0.11144380634257628,
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"volume_molar": 5.403746477833004,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"energy_uncorrected": -163.58854875,
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},
{
"id": "mp-555494",
"created_at": "2022-09-04T14:41:23.845723Z",
"structure_string": "Na2 Tb2 Mn2 W2 O12\n1.0\n5.673849 0.000000 0.000000\n0.000000 5.483110 0.000000\n0.000000 0.004992 8.007992\nNa Tb Mn W O\n2 2 2 2 12\ndirect\n0.305932 0.251161 0.999058 Na\n0.805932 0.748839 0.000942 Na\n0.209441 0.265309 0.498507 Tb\n0.709441 0.734691 0.501493 Tb\n0.265451 0.752007 0.758216 Mn\n0.765451 0.247993 0.241784 Mn\n0.275233 0.761711 0.243825 W\n0.775233 0.238289 0.756175 W\n0.079749 0.089266 0.782797 O\n0.466823 0.469636 0.320131 O\n0.966823 0.530364 0.679869 O\n0.108101 0.060435 0.225312 O\n0.999844 0.566655 0.321620 O\n0.737718 0.330055 0.979686 O\n0.499844 0.433345 0.678380 O\n0.237718 0.669945 0.020314 O\n0.579749 0.910734 0.217203 O\n0.608101 0.939565 0.774688 O\n0.816109 0.136789 0.506940 O\n0.316109 0.863211 0.493060 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Mn-Na-O-Tb-W",
"density": 6.887798291808624,
"density_atomic": 0.08027894062829445,
"volume": 249.1313393459376,
"volume_molar": 7.501519966342813,
"formula_full": "Na2 Tb2 Mn2 W2 O12",
"formula_reduced": "NaTbMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -169.33385085999998,
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"updated_at": "2021-11-28T01:35:21.346000Z",
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}
]
}