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{
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{
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{
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"created_at": "2022-09-04T14:46:00.230319Z",
"structure_string": "Mn4 F14\n1.0\n5.352706 0.000000 0.000000\n0.712472 6.319989 0.000000\n2.170405 2.591993 7.997321\nMn F\n4 14\ndirect\n0.288388 0.026304 0.174532 Mn\n0.786268 0.782603 0.306677 Mn\n0.213732 0.217397 0.693323 Mn\n0.711612 0.973696 0.825468 Mn\n0.391923 0.292174 0.140326 F\n0.684380 0.914437 0.084064 F\n0.916872 0.074906 0.263842 F\n0.144107 0.744147 0.206298 F\n0.712779 0.521122 0.308227 F\n0.162097 0.301329 0.490753 F\n0.447694 0.874621 0.376266 F\n0.552306 0.125379 0.623734 F\n0.837903 0.698671 0.509247 F\n0.287221 0.478878 0.691773 F\n0.855893 0.255853 0.793702 F\n0.083128 0.925094 0.736158 F\n0.315620 0.085563 0.915936 F\n0.608077 0.707826 0.859674 F\n",
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{
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"structure_string": "V1 Co3 P4 O16\n1.0\n5.912847 0.000000 0.000000\n0.000000 4.860606 0.000000\n0.000000 0.242220 9.860250\nV Co P O\n1 3 4 16\ndirect\n0.500000 0.976581 0.727670 V\n0.000000 0.030866 0.276296 Co\n0.000000 0.466440 0.768994 Co\n0.500000 0.553628 0.225955 Co\n0.500000 0.092222 0.402447 P\n0.500000 0.392453 0.902814 P\n0.000000 0.584307 0.098347 P\n0.000000 0.927463 0.595514 P\n0.500000 0.151280 0.559894 O\n0.296805 0.245789 0.334753 O\n0.703195 0.245789 0.334753 O\n0.000000 0.236353 0.607857 O\n0.000000 0.270805 0.127153 O\n0.299644 0.241289 0.828794 O\n0.700356 0.241289 0.828794 O\n0.500000 0.343712 0.054692 O\n0.000000 0.649524 0.948117 O\n0.793739 0.726259 0.172591 O\n0.206261 0.726259 0.172591 O\n0.500000 0.704663 0.866609 O\n0.500000 0.780654 0.388240 O\n0.792777 0.780544 0.667169 O\n0.207223 0.780544 0.667169 O\n0.000000 0.851283 0.442786 O\n",
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"formula_full": "V1 Co3 P4 O16",
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{
"id": "mp-757056",
"created_at": "2022-09-04T14:45:03.711531Z",
"structure_string": "Te1 W1 O6\n1.0\n4.672948 -2.565909 0.000000\n4.672948 2.565909 0.000000\n3.264011 0.000000 4.215040\nTe W O\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 W\n0.644566 0.861373 0.255122 O\n0.744878 0.355434 0.138627 O\n0.861373 0.255122 0.644566 O\n0.138627 0.744878 0.355434 O\n0.255122 0.644566 0.861373 O\n0.355434 0.138627 0.744878 O\n",
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"formula_full": "Te1 W1 O6",
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{
"id": "mp-757055",
"created_at": "2022-09-04T14:44:30.198526Z",
"structure_string": "K8 Li8 Co4 O16\n1.0\n5.601090 0.000000 0.000000\n0.062604 8.993775 0.000000\n1.377970 0.536522 10.294483\nK Li Co O\n8 8 4 16\ndirect\n0.151929 0.003760 0.127937 K\n0.177576 0.211422 0.642136 K\n0.360183 0.485661 0.369595 K\n0.378813 0.781534 0.875066 K\n0.667040 0.308509 0.094076 K\n0.659250 0.452323 0.687224 K\n0.871235 0.690778 0.378403 K\n0.777624 0.047635 0.853773 K\n0.088764 0.247390 0.293704 Li\n0.192860 0.002726 0.425778 Li\n0.276134 0.520436 0.073504 Li\n0.062449 0.531141 0.826930 Li\n0.410979 0.753161 0.195908 Li\n0.609558 0.974629 0.289237 Li\n0.778432 0.967758 0.560238 Li\n0.910812 0.754767 0.697945 Li\n0.198288 0.296510 0.938564 Co\n0.325606 0.777654 0.558151 Co\n0.684146 0.201409 0.433369 Co\n0.822528 0.720182 0.061625 Co\n0.148949 0.306827 0.115976 O\n0.106552 0.704485 0.129135 O\n0.106881 0.921898 0.608383 O\n0.162809 0.608814 0.613370 O\n0.399696 0.176129 0.364676 O\n0.376932 0.811455 0.378988 O\n0.314338 0.117838 0.897346 O\n0.354855 0.469689 0.892878 O\n0.599692 0.587944 0.138118 O\n0.671778 0.895186 0.112708 O\n0.656153 0.164783 0.603554 O\n0.611595 0.782806 0.619596 O\n0.833267 0.375056 0.393441 O\n0.883080 0.050274 0.366186 O\n0.934055 0.327534 0.858394 O\n0.886404 0.718421 0.885431 O\n",
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{
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"structure_string": "Li4 Cr4 P4 O20\n1.0\n11.853191 0.000000 0.000000\n0.000000 5.567804 0.000000\n0.000000 0.641591 5.736423\nLi Cr P O\n4 4 4 20\ndirect\n0.258108 0.822176 0.652963 Li\n0.241892 0.822176 0.152963 Li\n0.758108 0.177824 0.847037 Li\n0.741892 0.177824 0.347037 Li\n0.580631 0.817701 0.571274 Cr\n0.919369 0.817701 0.071274 Cr\n0.080631 0.182299 0.928726 Cr\n0.419369 0.182299 0.428726 Cr\n0.845185 0.642047 0.590697 P\n0.654815 0.642047 0.090697 P\n0.345185 0.357953 0.909303 P\n0.154815 0.357953 0.409303 P\n0.568965 0.735336 0.892800 O\n0.750711 0.836868 0.599109 O\n0.416580 0.874597 0.526014 O\n0.931035 0.735336 0.392800 O\n0.749289 0.836868 0.099109 O\n0.083420 0.874597 0.026014 O\n0.301053 0.608086 0.936525 O\n0.917319 0.636391 0.820023 O\n0.417319 0.363609 0.679977 O\n0.198947 0.608086 0.436525 O\n0.801053 0.391914 0.563475 O\n0.582681 0.636391 0.320023 O\n0.082681 0.363609 0.179977 O\n0.698947 0.391914 0.063475 O\n0.916580 0.125403 0.973986 O\n0.250711 0.163132 0.900891 O\n0.068965 0.264664 0.607200 O\n0.583420 0.125403 0.473986 O\n0.249289 0.163132 0.400891 O\n0.431035 0.264664 0.107200 O\n",
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{
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"structure_string": "Li2 Nb2 P8 O24\n1.0\n3.578259 7.950862 0.000000\n-3.578259 7.950862 0.000000\n0.000000 5.306186 7.868729\nLi Nb P O\n2 2 8 24\ndirect\n0.696754 0.303246 0.750000 Li\n0.303246 0.696754 0.250000 Li\n0.170554 0.829446 0.750000 Nb\n0.829446 0.170554 0.250000 Nb\n0.006344 0.703029 0.188148 P\n0.421441 0.310708 0.119186 P\n0.689292 0.578559 0.380814 P\n0.296971 0.993656 0.311852 P\n0.703029 0.006344 0.688148 P\n0.310708 0.421441 0.619186 P\n0.578559 0.689292 0.880814 P\n0.993656 0.296971 0.811852 P\n0.602732 0.177738 0.196662 O\n0.220667 0.477625 0.230575 O\n0.991119 0.750901 0.019288 O\n0.827758 0.665014 0.341325 O\n0.987941 0.148241 0.779293 O\n0.334986 0.172242 0.158675 O\n0.249099 0.008881 0.480712 O\n0.584152 0.549000 0.567148 O\n0.451000 0.415848 0.932852 O\n0.522375 0.779333 0.269425 O\n0.822262 0.397268 0.303338 O\n0.851759 0.012059 0.720707 O\n0.148241 0.987941 0.279293 O\n0.177738 0.602732 0.696662 O\n0.477625 0.220667 0.730575 O\n0.549000 0.584152 0.067148 O\n0.415848 0.451000 0.432852 O\n0.750901 0.991119 0.519288 O\n0.665014 0.827758 0.841325 O\n0.012059 0.851759 0.220707 O\n0.172242 0.334986 0.658675 O\n0.008881 0.249099 0.980712 O\n0.779333 0.522375 0.769425 O\n0.397268 0.822262 0.803338 O\n",
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{
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{
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"structure_string": "Li4 Mn3 Cr3 Ni2 O16\n1.0\n2.904853 5.035672 0.000000\n-2.904853 5.035672 0.000000\n0.000000 0.049159 9.616661\nLi Mn Cr Ni O\n4 3 3 2 16\ndirect\n0.668392 0.668392 0.108934 Li\n0.998941 0.998941 0.001440 Li\n0.999211 0.999211 0.502349 Li\n0.335243 0.335243 0.608288 Li\n0.828750 0.828750 0.783108 Mn\n0.167786 0.660534 0.284656 Mn\n0.660534 0.167786 0.284656 Mn\n0.334924 0.830093 0.786575 Cr\n0.830093 0.334924 0.786575 Cr\n0.166568 0.166568 0.288801 Cr\n0.667227 0.667227 0.509283 Ni\n0.332733 0.332733 0.012799 Ni\n0.318340 0.844226 0.390857 O\n0.520440 0.520440 0.670530 O\n0.670072 0.670072 0.895431 O\n0.995902 0.995902 0.685989 O\n0.996126 0.996126 0.186712 O\n0.844226 0.318340 0.390857 O\n0.516811 0.964454 0.670464 O\n0.964454 0.516811 0.670464 O\n0.160240 0.160240 0.888858 O\n0.842622 0.842622 0.394594 O\n0.036696 0.480767 0.171865 O\n0.480767 0.036696 0.171865 O\n0.336970 0.336970 0.393858 O\n0.162906 0.681367 0.891097 O\n0.482781 0.482781 0.170189 O\n0.681367 0.162906 0.891097 O\n",
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"elements": [
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],
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"density": 4.261048647343129,
"density_atomic": 0.09952269652665048,
"volume": 281.3428592391694,
"volume_molar": 6.051022500568375,
"formula_full": "Li4 Mn3 Cr3 Ni2 O16",
"formula_reduced": "Li4Mn3Cr3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
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"updated_at": "2021-11-28T01:36:04.847000Z",
"spacegroup": 8
},
{
"id": "mp-757050",
"created_at": "2022-09-04T14:45:03.165557Z",
"structure_string": "Li4 Fe4 Co4 O16\n1.0\n5.855163 0.000000 0.000000\n0.000000 5.855163 0.000000\n0.000000 0.000000 8.122842\nLi Fe Co O\n4 4 4 16\ndirect\n0.000000 0.236738 0.000000 Li\n0.000000 0.763262 0.500000 Li\n0.236738 0.000000 0.250000 Li\n0.763262 0.000000 0.750000 Li\n0.253891 0.253891 0.625000 Fe\n0.253891 0.746109 0.875000 Fe\n0.746109 0.253891 0.375000 Fe\n0.746109 0.746109 0.125000 Fe\n0.240622 0.500000 0.250000 Co\n0.500000 0.240622 0.000000 Co\n0.500000 0.759378 0.500000 Co\n0.759378 0.500000 0.750000 Co\n0.020192 0.270445 0.257151 O\n0.020192 0.729555 0.242849 O\n0.270445 0.020192 0.992849 O\n0.270445 0.979808 0.507151 O\n0.265877 0.481463 0.019212 O\n0.265877 0.518537 0.480788 O\n0.481463 0.265877 0.230788 O\n0.481463 0.734123 0.269212 O\n0.518537 0.265877 0.769212 O\n0.518537 0.734123 0.730788 O\n0.734123 0.518537 0.519212 O\n0.734123 0.481463 0.980788 O\n0.729555 0.020192 0.007151 O\n0.729555 0.979808 0.492849 O\n0.979808 0.270445 0.742849 O\n0.979808 0.729555 0.757151 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.429699684102413,
"density_atomic": 0.100547678103037,
"volume": 278.4748542010765,
"volume_molar": 5.9893384647120005,
"formula_full": "Li4 Fe4 Co4 O16",
"formula_reduced": "LiFeCoO4",
"formula_anonymous": "ABCD4",
"energy": -192.03246667,
"energy_per_atom": -6.858302381071428,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -165.46446667,
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"updated_at": "2021-11-28T01:36:52Z",
"spacegroup": 95
},
{
"id": "mp-757049",
"created_at": "2022-09-04T14:41:02.935807Z",
"structure_string": "Li6 Ni6 Sn3 O18\n1.0\n6.632617 0.000000 0.000000\n0.738028 6.703366 0.000000\n2.708656 2.380521 7.701000\nLi Ni Sn O\n6 6 3 18\ndirect\n0.162335 0.510927 0.325637 Li\n0.837665 0.489073 0.674363 Li\n0.815227 0.150379 0.003710 Li\n0.504347 0.126024 0.339174 Li\n0.495653 0.873976 0.660826 Li\n0.184773 0.849621 0.996290 Li\n0.829677 0.843542 0.823734 Ni\n0.508930 0.162487 0.836810 Ni\n0.170323 0.156458 0.176266 Ni\n0.841113 0.163879 0.494830 Ni\n0.491070 0.837513 0.163190 Ni\n0.158887 0.836121 0.505170 Ni\n0.500000 0.500000 0.500000 Sn\n0.172914 0.494505 0.839373 Sn\n0.827086 0.505495 0.160627 Sn\n0.802684 0.831779 0.057694 O\n0.458688 0.822847 0.438627 O\n0.146828 0.817709 0.750567 O\n0.828604 0.492037 0.410081 O\n0.501216 0.468947 0.750130 O\n0.804459 0.161696 0.741013 O\n0.498784 0.531053 0.249870 O\n0.171396 0.507963 0.589919 O\n0.541312 0.177153 0.561373 O\n0.153583 0.511612 0.082405 O\n0.481810 0.126960 0.103012 O\n0.142593 0.154605 0.402818 O\n0.846417 0.488388 0.917595 O\n0.197316 0.168221 0.942306 O\n0.853172 0.182291 0.249433 O\n0.518190 0.873040 0.896988 O\n0.195541 0.838304 0.258987 O\n0.857407 0.845395 0.597182 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.033734969750062,
"density_atomic": 0.09638045328546539,
"volume": 342.3930773832182,
"volume_molar": 6.248300931064583,
"formula_full": "Li6 Ni6 Sn3 O18",
"formula_reduced": "Li2Ni2SnO6",
"formula_anonymous": "AB2C2D6",
"energy": -200.03331591,
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"updated_at": "2021-11-28T01:35:11.957000Z",
"spacegroup": 2
}
]
}