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{
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{
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},
{
"id": "mp-1211264",
"created_at": "2022-09-04T14:41:09.009647Z",
"structure_string": "K2 W2 Cl12\n1.0\n3.202025 6.044472 0.000000\n-3.202025 6.044472 0.000000\n0.000000 2.501660 12.032713\nK W Cl\n2 2 12\ndirect\n0.881936 0.118064 0.750000 K\n0.118064 0.881936 0.250000 K\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.461563 0.698512 0.603814 Cl\n0.538437 0.301488 0.396186 Cl\n0.301488 0.538437 0.896186 Cl\n0.698512 0.461563 0.103814 Cl\n0.372348 0.200483 0.659620 Cl\n0.627652 0.799517 0.340380 Cl\n0.799517 0.627652 0.840380 Cl\n0.200483 0.372348 0.159620 Cl\n0.797426 0.894825 0.040558 Cl\n0.202574 0.105175 0.959442 Cl\n0.105175 0.202574 0.459442 Cl\n0.894825 0.797426 0.540558 Cl\n",
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{
"id": "mp-1199950",
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"structure_string": "Na4 Ni2 P8 O40\n1.0\n10.798065 0.000000 0.000000\n0.000000 7.601643 0.000000\n0.000000 5.873697 10.154758\nNa Ni P O\n4 2 8 40\ndirect\n0.340066 0.704971 0.999640 Na\n0.159934 0.704971 0.499640 Na\n0.659934 0.295029 0.000360 Na\n0.840066 0.295029 0.500360 Na\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.265240 0.213503 0.599801 P\n0.234760 0.213503 0.099801 P\n0.734760 0.786497 0.400199 P\n0.765240 0.786497 0.900199 P\n0.048654 0.561619 0.203309 P\n0.451346 0.561619 0.703309 P\n0.951346 0.438381 0.796691 P\n0.548654 0.438381 0.296691 P\n0.673598 0.618157 0.965066 O\n0.826402 0.618157 0.465066 O\n0.326402 0.381843 0.034934 O\n0.173598 0.381843 0.534934 O\n0.281695 0.099404 0.745077 O\n0.218305 0.099404 0.245077 O\n0.718305 0.900596 0.254923 O\n0.781695 0.900596 0.754923 O\n0.838548 0.841450 0.986796 O\n0.661452 0.841450 0.486796 O\n0.161452 0.158550 0.013204 O\n0.338548 0.158550 0.513204 O\n0.599764 0.045665 0.883174 O\n0.900236 0.045665 0.383174 O\n0.400236 0.954335 0.116826 O\n0.099764 0.954335 0.616826 O\n0.967435 0.481314 0.131743 O\n0.532565 0.481314 0.631743 O\n0.032565 0.518686 0.868257 O\n0.467435 0.518686 0.368257 O\n0.021147 0.784929 0.174573 O\n0.478853 0.784929 0.674573 O\n0.978853 0.215071 0.825427 O\n0.521147 0.215071 0.325427 O\n0.686446 0.418983 0.335495 O\n0.813554 0.418983 0.835495 O\n0.313554 0.581017 0.664505 O\n0.186446 0.581017 0.164505 O\n0.014549 0.410796 0.346945 O\n0.485451 0.410796 0.846945 O\n0.985451 0.589204 0.653055 O\n0.514549 0.589204 0.153055 O\n0.009969 0.980997 0.671366 O\n0.490031 0.980997 0.171366 O\n0.990031 0.019003 0.328634 O\n0.509969 0.019003 0.828634 O\n0.600168 0.119241 0.561063 O\n0.899832 0.119241 0.061063 O\n0.399832 0.880759 0.438937 O\n0.100168 0.880759 0.938937 O\n",
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"formula_full": "Na4 Ni2 P8 O40",
"formula_reduced": "Na2Ni(PO5)4",
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{
"id": "mp-1080173",
"created_at": "2022-09-04T14:41:08.928142Z",
"structure_string": "Ce2 Cu4 Sn4\n1.0\n4.471637 0.000000 0.000000\n0.000000 4.471637 0.000000\n0.000000 0.000000 10.540212\nCe Cu Sn\n2 4 4\ndirect\n0.000000 0.500000 0.237470 Ce\n0.500000 0.000000 0.762530 Ce\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.634177 Cu\n0.500000 0.000000 0.365823 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.872955 Sn\n0.500000 0.000000 0.127045 Sn\n",
"nsites": 10,
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"density": 7.9518468899189445,
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{
"id": "mp-1204277",
"created_at": "2022-09-04T14:41:08.929080Z",
"structure_string": "Ho2 Te1 Mo6 O46\n1.0\n8.686815 -0.542864 -1.421749\n-5.114446 8.910574 -1.015867\n0.298226 -0.248129 12.086701\nHo Te Mo O\n2 1 6 46\ndirect\n0.015182 0.999853 0.310069 Ho\n0.984818 0.000147 0.689931 Ho\n0.500000 0.500000 0.500000 Te\n0.476724 0.233991 0.647906 Mo\n0.523277 0.766009 0.352094 Mo\n0.314650 0.455254 0.742344 Mo\n0.685349 0.544746 0.257656 Mo\n0.343214 0.716348 0.602411 Mo\n0.656786 0.283652 0.397589 Mo\n0.280937 0.307773 0.535576 O\n0.719063 0.692227 0.464424 O\n0.518965 0.611227 0.649420 O\n0.481035 0.388773 0.350580 O\n0.638863 0.415941 0.564124 O\n0.361137 0.584059 0.435876 O\n0.491568 0.389903 0.755416 O\n0.508432 0.610097 0.244584 O\n0.190962 0.527936 0.653320 O\n0.809038 0.472064 0.346680 O\n0.429188 0.133025 0.469569 O\n0.570812 0.866975 0.530431 O\n0.641266 0.208480 0.710491 O\n0.358734 0.791520 0.289509 O\n0.257740 0.072491 0.656612 O\n0.742260 0.927509 0.343388 O\n0.382463 0.570183 0.877040 O\n0.617537 0.429817 0.122960 O\n0.126147 0.264807 0.742701 O\n0.873853 0.735193 0.257299 O\n0.186545 0.738333 0.521157 O\n0.813455 0.261667 0.478843 O\n0.441038 0.859097 0.728071 O\n0.558962 0.140903 0.271929 O\n0.137861 0.890194 0.120566 O\n0.862139 0.109806 0.879434 O\n0.116922 0.202204 0.452020 O\n0.883078 0.797796 0.547980 O\n0.258665 0.016057 0.401280 O\n0.741335 0.983943 0.598720 O\n0.016884 0.152870 0.189419 O\n0.983116 0.847130 0.810581 O\n0.981178 0.264507 0.238154 O\n0.018822 0.735493 0.761846 O\n0.753613 0.830664 0.051311 O\n0.246387 0.169336 0.948689 O\n0.995794 0.635263 0.818930 O\n0.004206 0.364737 0.181070 O\n0.786202 0.289100 0.975657 O\n0.213798 0.710900 0.024343 O\n0.743754 0.062989 0.935445 O\n0.256246 0.937011 0.064555 O\n0.241494 0.269594 0.012800 O\n0.758506 0.730406 0.987200 O\n0.907736 0.342687 0.923783 O\n0.092264 0.657313 0.076217 O\n",
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{
"id": "mp-755933",
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"structure_string": "Li4 Fe6 S8\n1.0\n3.264619 8.356997 0.000000\n-3.264619 8.356997 0.000000\n0.000000 1.977782 5.883594\nLi Fe S\n4 6 8\ndirect\n0.810169 0.015797 0.944707 Li\n0.015797 0.810169 0.444707 Li\n0.984203 0.189831 0.555293 Li\n0.189831 0.984203 0.055293 Li\n0.442957 0.185455 0.557616 Fe\n0.185455 0.442957 0.057616 Fe\n0.814545 0.557043 0.942384 Fe\n0.557043 0.814545 0.442384 Fe\n0.487444 0.512556 0.750000 Fe\n0.512556 0.487444 0.250000 Fe\n0.693575 0.198584 0.556041 S\n0.198584 0.693575 0.056041 S\n0.103485 0.500354 0.703859 S\n0.499646 0.896515 0.796141 S\n0.500354 0.103485 0.203859 S\n0.896515 0.499646 0.296141 S\n0.801416 0.306425 0.943959 S\n0.306425 0.801416 0.443959 S\n",
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"formula_full": "Li4 Fe6 S8",
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{
"id": "mp-777759",
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"structure_string": "Li4 Nb2 Cr3 Ni3 O16\n1.0\n5.891833 -0.002020 -0.022688\n-2.947659 5.103178 -0.001426\n-0.036952 -0.024000 9.642858\nLi Nb Cr Ni O\n4 2 3 3 16\ndirect\n0.324132 0.662032 0.898351 Li\n0.004412 0.002083 0.989540 Li\n0.001891 0.000780 0.494304 Li\n0.665442 0.333117 0.397838 Li\n0.337846 0.668565 0.498685 Nb\n0.677251 0.338813 0.997224 Nb\n0.178727 0.834424 0.219168 Cr\n0.177263 0.343754 0.218576 Cr\n0.348848 0.174005 0.724749 Cr\n0.657591 0.828934 0.212243 Ni\n0.827142 0.657997 0.713388 Ni\n0.826991 0.169091 0.713449 Ni\n0.176021 0.839958 0.593179 O\n0.037173 0.518639 0.337221 O\n0.313160 0.656712 0.106804 O\n0.015466 0.007664 0.303476 O\n0.012149 0.006076 0.797482 O\n0.175908 0.335834 0.593318 O\n0.477824 0.964242 0.339305 O\n0.477389 0.513909 0.339091 O\n0.335368 0.167807 0.099360 O\n0.674214 0.837190 0.592717 O\n0.500101 0.468279 0.845600 O\n0.499879 0.031519 0.845275 O\n0.643913 0.322145 0.611487 O\n0.841005 0.672818 0.093539 O\n0.952130 0.476013 0.838900 O\n0.840766 0.167898 0.093574 O\n",
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{
"id": "mp-1022096",
"created_at": "2022-09-04T14:41:08.966376Z",
"structure_string": "Mg12 Cu2 Sn2\n1.0\n4.940190 0.000000 0.000000\n0.000000 6.336071 0.000000\n0.000000 0.000000 10.759573\nMg Cu Sn\n12 2 2\ndirect\n0.500000 0.749281 0.084045 Mg\n0.500000 0.250719 0.084045 Mg\n0.000000 0.761681 0.914555 Mg\n0.000000 0.238319 0.914555 Mg\n0.000000 0.500000 0.172019 Mg\n0.000000 0.500000 0.664680 Mg\n0.500000 0.249281 0.584045 Mg\n0.500000 0.750719 0.584045 Mg\n0.000000 0.261681 0.414555 Mg\n0.000000 0.738319 0.414555 Mg\n0.000000 0.000000 0.672019 Mg\n0.000000 0.000000 0.164680 Mg\n0.500000 0.500000 0.332974 Cu\n0.500000 0.000000 0.832974 Cu\n0.500000 0.500000 0.833129 Sn\n0.500000 0.000000 0.333129 Sn\n",
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},
{
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"structure_string": "Sr2 Cu2 S2 O2\n1.0\n-1.904024 1.904024 9.590477\n1.904024 -1.904024 9.590477\n1.904024 1.904024 -9.590477\nSr Cu S O\n2 2 2 2\ndirect\n0.580750 0.580750 0.000000 Sr\n0.419250 0.419250 0.000000 Sr\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.822085 0.822085 0.000000 S\n0.177915 0.177915 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 8,
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"elements": [
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"S",
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],
"chemical_system": "Cu-O-S-Sr",
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"density_atomic": 0.05752345340289241,
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"volume_molar": 10.469018120002499,
"formula_full": "Sr2 Cu2 S2 O2",
"formula_reduced": "SrCuSO",
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},
{
"id": "mp-1076933",
"created_at": "2022-09-04T14:41:08.970425Z",
"structure_string": "Gd1 Al3 Cu1\n1.0\n-2.077348 2.077348 5.305334\n2.077348 -2.077348 5.305334\n2.077348 2.077348 -5.305334\nGd Al Cu\n1 3 1\ndirect\n0.000043 0.000043 0.000000 Gd\n0.407802 0.407802 0.000000 Al\n0.249538 0.749538 0.500000 Al\n0.749538 0.249538 0.500000 Al\n0.629078 0.629078 0.000000 Cu\n",
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"elements": [
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],
"chemical_system": "Al-Cu-Gd",
"density": 5.471313949383582,
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"volume": 91.57801675268361,
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"formula_full": "Gd1 Al3 Cu1",
"formula_reduced": "GdAl3Cu",
"formula_anonymous": "ABC3",
"energy": -31.66094573,
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},
{
"id": "mp-867726",
"created_at": "2022-09-04T14:41:09.098743Z",
"structure_string": "Li14 Co4 O12\n1.0\n2.562665 6.030483 0.000000\n-2.562665 6.030483 0.000000\n0.000000 2.833827 9.569095\nLi Co O\n14 4 12\ndirect\n0.327368 0.548819 0.169382 Li\n0.436991 0.226388 0.407398 Li\n0.548819 0.327368 0.669382 Li\n0.821455 0.727116 0.295865 Li\n0.226388 0.436991 0.907398 Li\n0.272884 0.178545 0.204135 Li\n0.727116 0.821455 0.795865 Li\n0.773612 0.563009 0.092602 Li\n0.178545 0.272884 0.704135 Li\n0.451181 0.672632 0.330618 Li\n0.563009 0.773612 0.592602 Li\n0.954551 0.045449 0.250000 Li\n0.672632 0.451181 0.830618 Li\n0.045449 0.954551 0.750000 Li\n0.825514 0.985988 0.031427 Co\n0.985988 0.825514 0.531427 Co\n0.014012 0.174486 0.468573 Co\n0.174486 0.014012 0.968573 Co\n0.143731 0.654521 0.369827 O\n0.626998 0.143686 0.198553 O\n0.654521 0.143731 0.869827 O\n0.054738 0.602257 0.085634 O\n0.143686 0.626998 0.698553 O\n0.397743 0.945262 0.414366 O\n0.602257 0.054738 0.585634 O\n0.856314 0.373002 0.301447 O\n0.945262 0.397743 0.914366 O\n0.345479 0.856269 0.130173 O\n0.373002 0.856314 0.801447 O\n0.856269 0.345479 0.630173 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.947002646550459,
"density_atomic": 0.10143234309933606,
"volume": 295.7636497721442,
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"formula_full": "Li14 Co4 O12",
"formula_reduced": "Li7(CoO3)2",
"formula_anonymous": "A2B6C7",
"energy": -167.66123012,
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"updated_at": "2021-11-28T01:35:23.500000Z",
"spacegroup": 15
}
]
}