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{
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{
"id": "mp-772108",
"created_at": "2022-09-04T14:39:22.040995Z",
"structure_string": "Li2 Ti22 O40\n1.0\n7.261485 0.000000 0.000000\n-1.873366 7.463424 0.000000\n-0.631969 -0.259785 13.228819\nLi Ti O\n2 22 40\ndirect\n0.393252 0.949152 0.778371 Li\n0.606748 0.050848 0.221629 Li\n0.012686 0.928680 0.201154 Ti\n0.037169 0.435458 0.709011 Ti\n0.003624 0.298403 0.126681 Ti\n0.006950 0.207012 0.369312 Ti\n0.320361 0.942623 0.426129 Ti\n0.311940 0.713754 0.080888 Ti\n0.325363 0.574024 0.513804 Ti\n0.336351 0.433841 0.927036 Ti\n0.356571 0.631814 0.288079 Ti\n0.302916 0.203729 0.586324 Ti\n0.320855 0.082800 0.007128 Ti\n0.679145 0.917200 0.992872 Ti\n0.697084 0.796271 0.413676 Ti\n0.643429 0.368186 0.711921 Ti\n0.663649 0.566159 0.072964 Ti\n0.674637 0.425976 0.486196 Ti\n0.688060 0.286246 0.919112 Ti\n0.679639 0.057377 0.573871 Ti\n0.993050 0.792988 0.630688 Ti\n0.996376 0.701597 0.873319 Ti\n0.962831 0.564542 0.290989 Ti\n0.987314 0.071320 0.798846 Ti\n0.119958 0.883440 0.766279 O\n0.172000 0.823943 0.976752 O\n0.171338 0.954327 0.549102 O\n0.163034 0.739720 0.201522 O\n0.161117 0.540921 0.834902 O\n0.165076 0.617158 0.620533 O\n0.185699 0.678703 0.403966 O\n0.143344 0.404172 0.267993 O\n0.151702 0.236532 0.695101 O\n0.173937 0.178977 0.901784 O\n0.180067 0.327331 0.477976 O\n0.175583 0.462700 0.046711 O\n0.163731 0.038314 0.335821 O\n0.161999 0.113106 0.118837 O\n0.484611 0.953559 0.094508 O\n0.496752 0.679716 0.970350 O\n0.498974 0.882554 0.328526 O\n0.503334 0.826652 0.524839 O\n0.490130 0.453624 0.603520 O\n0.491224 0.604167 0.172907 O\n0.508776 0.395833 0.827093 O\n0.509870 0.546376 0.396480 O\n0.496666 0.173348 0.475161 O\n0.501026 0.117446 0.671474 O\n0.503248 0.320284 0.029650 O\n0.515389 0.046441 0.905492 O\n0.838001 0.886894 0.881163 O\n0.836269 0.961686 0.664179 O\n0.824417 0.537300 0.953289 O\n0.819933 0.672669 0.522024 O\n0.826063 0.821023 0.098216 O\n0.848298 0.763468 0.304899 O\n0.856656 0.595828 0.732007 O\n0.814301 0.321297 0.596034 O\n0.834924 0.382842 0.379467 O\n0.838883 0.459079 0.165098 O\n0.836966 0.260280 0.798478 O\n0.828662 0.045673 0.450898 O\n0.828000 0.176057 0.023248 O\n0.880042 0.116560 0.233721 O\n",
"nsites": 64,
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"elements": [
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"density": 3.9534903583029206,
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"volume": 716.9430081135647,
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"formula_full": "Li2 Ti22 O40",
"formula_reduced": "LiTi11O20",
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"energy": -591.33386201,
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"updated_at": "2021-11-28T01:34:24.649000Z",
"spacegroup": 2
},
{
"id": "mp-865963",
"created_at": "2022-09-04T14:39:22.083153Z",
"structure_string": "Li1 Ga1 Ag2\n1.0\n0.000000 3.200261 3.200261\n3.200261 0.000000 3.200261\n3.200261 3.200261 0.000000\nLi Ga Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ag-Ga-Li",
"density": 7.406974800699784,
"density_atomic": 0.061020224146070765,
"volume": 65.55203714795874,
"volume_molar": 9.869089870243913,
"formula_full": "Li1 Ga1 Ag2",
"formula_reduced": "LiGaAg2",
"formula_anonymous": "ABC2",
"energy": -11.51088707,
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"energy_uncorrected": -11.51088707,
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"updated_at": "2021-11-28T01:34:39.154000Z",
"spacegroup": 225
},
{
"id": "mp-1224500",
"created_at": "2022-09-04T14:39:22.044620Z",
"structure_string": "In1 Ni22 B6\n1.0\n0.000000 5.232086 5.232086\n5.232086 0.000000 5.232086\n5.232086 5.232086 0.000000\nIn Ni B\n1 22 6\ndirect\n0.750000 0.750000 0.750000 In\n0.001719 0.001719 0.335276 Ni\n0.661287 0.001719 0.335276 Ni\n0.001719 0.661287 0.335276 Ni\n0.661287 0.335276 0.001719 Ni\n0.001719 0.335276 0.001719 Ni\n0.001719 0.335276 0.661287 Ni\n0.335276 0.661287 0.001719 Ni\n0.335276 0.001719 0.661287 Ni\n0.335276 0.001719 0.001719 Ni\n0.001719 0.001719 0.661287 Ni\n0.001719 0.661287 0.001719 Ni\n0.661287 0.001719 0.001719 Ni\n0.000000 0.000000 0.000000 Ni\n0.862091 0.379303 0.379303 Ni\n0.379303 0.862091 0.379303 Ni\n0.379303 0.379303 0.379303 Ni\n0.379303 0.379303 0.862091 Ni\n0.168022 0.610659 0.610659 Ni\n0.610659 0.168022 0.610659 Ni\n0.610659 0.610659 0.610659 Ni\n0.610659 0.610659 0.168022 Ni\n0.250000 0.250000 0.250000 Ni\n0.272902 0.727098 0.272902 B\n0.727098 0.272902 0.272902 B\n0.727098 0.727098 0.272902 B\n0.727098 0.272902 0.727098 B\n0.272902 0.272902 0.727098 B\n0.272902 0.727098 0.727098 B\n",
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"volume": 286.45381946136047,
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"formula_full": "In1 Ni22 B6",
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"energy": -176.58231616,
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"updated_at": "2021-11-28T01:34:36.637000Z",
"spacegroup": 216
},
{
"id": "mp-1229205",
"created_at": "2022-09-04T14:39:22.054230Z",
"structure_string": "Ag2 Os4 O12\n1.0\n-3.620046 3.631505 5.090111\n3.620046 -3.631505 5.090111\n3.620046 3.631505 -5.090111\nAg Os O\n2 4 12\ndirect\n0.471372 0.930987 0.959615 Ag\n0.528628 0.488243 0.459615 Ag\n0.997677 0.508759 0.011081 Os\n0.002323 0.013404 0.511081 Os\n0.500000 0.004270 0.504270 Os\n0.000000 0.004270 0.004270 Os\n0.324210 0.072380 0.248169 O\n0.942616 0.699440 0.256824 O\n0.942612 0.062880 0.253591 O\n0.323315 0.680690 0.254806 O\n0.925884 0.680690 0.857375 O\n0.309290 0.062880 0.620268 O\n0.675790 0.923959 0.748169 O\n0.057384 0.314209 0.756824 O\n0.074116 0.931491 0.754806 O\n0.690710 0.310979 0.753591 O\n0.057388 0.310979 0.120268 O\n0.676685 0.931491 0.357375 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ag-O-Os",
"density": 7.250121480867646,
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"volume": 267.6627773578491,
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"formula_full": "Ag2 Os4 O12",
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"energy": -132.16626472000002,
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"spacegroup": 46
},
{
"id": "mp-1100939",
"created_at": "2022-09-04T14:39:22.056589Z",
"structure_string": "V18 Ni9 O54\n1.0\n4.877562 -0.103940 -0.019498\n-0.463797 7.035907 -1.678557\n0.054335 0.644502 26.549364\nV Ni O\n18 9 54\ndirect\n0.114400 0.579904 0.921105 V\n0.114619 0.579560 0.587149 V\n0.409855 0.662092 0.258402 V\n0.449418 0.714226 0.702417 V\n0.449783 0.713834 0.822504 V\n0.441009 0.712834 0.369588 V\n0.448989 0.713660 0.488301 V\n0.451176 0.716365 0.036570 V\n0.438611 0.709558 0.153813 V\n0.551131 0.285846 0.844214 V\n0.554458 0.287648 0.964563 V\n0.553968 0.288116 0.510677 V\n0.550921 0.285058 0.630421 V\n0.553941 0.288272 0.182330 V\n0.551759 0.289134 0.294863 V\n0.886471 0.420348 0.745772 V\n0.893477 0.418948 0.411897 V\n0.892719 0.422332 0.079960 V\n0.000868 0.999901 0.666534 Ni\n0.003735 0.000276 0.331660 Ni\n0.002625 0.001287 0.000289 Ni\n0.006188 0.011557 0.889130 Ni\n0.005069 0.010553 0.555561 Ni\n0.005493 0.004085 0.223653 Ni\n0.995373 0.988433 0.777575 Ni\n0.996691 0.992799 0.444359 Ni\n0.004858 0.002812 0.112385 Ni\n0.105685 0.820662 0.933829 O\n0.106010 0.820223 0.600218 O\n0.165751 0.830312 0.268120 O\n0.167653 0.847886 0.713122 O\n0.170902 0.854405 0.379845 O\n0.170277 0.850791 0.047338 O\n0.165805 0.846304 0.827110 O\n0.164271 0.845777 0.493366 O\n0.167288 0.848783 0.159737 O\n0.214935 0.531333 0.751835 O\n0.225485 0.535904 0.417323 O\n0.228158 0.536099 0.087428 O\n0.291772 0.521168 0.861635 O\n0.292119 0.521298 0.527488 O\n0.287408 0.533483 0.193964 O\n0.294513 0.525730 0.974673 O\n0.294314 0.524303 0.640521 O\n0.292253 0.536375 0.309952 O\n0.349629 0.165570 0.997640 O\n0.347627 0.163765 0.663867 O\n0.349436 0.166314 0.796476 O\n0.341609 0.179175 0.331076 O\n0.351002 0.167327 0.463162 O\n0.345143 0.181040 0.132706 O\n0.368838 0.207877 0.900097 O\n0.368291 0.208111 0.566360 O\n0.359027 0.184338 0.232412 O\n0.633542 0.792708 0.766936 O\n0.631537 0.797422 0.432393 O\n0.633683 0.796180 0.101597 O\n0.652096 0.833482 0.870314 O\n0.650059 0.832536 0.536352 O\n0.653876 0.835852 0.669240 O\n0.632570 0.809610 0.210908 O\n0.637509 0.815188 0.325419 O\n0.655201 0.837096 0.003057 O\n0.706234 0.475990 0.692699 O\n0.718466 0.478471 0.360636 O\n0.710661 0.478659 0.026745 O\n0.707717 0.478717 0.805308 O\n0.712322 0.479752 0.471281 O\n0.720403 0.479310 0.138044 O\n0.785443 0.469522 0.915077 O\n0.785377 0.469738 0.581438 O\n0.676920 0.473890 0.248604 O\n0.835470 0.153882 0.839653 O\n0.836465 0.154511 0.506600 O\n0.832185 0.149943 0.175384 O\n0.835182 0.153265 0.953608 O\n0.833629 0.152144 0.620127 O\n0.831525 0.152264 0.286159 O\n0.895360 0.179644 0.732947 O\n0.894038 0.176366 0.398877 O\n0.898021 0.180967 0.066201 O\n",
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"formula_full": "V18 Ni9 O54",
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"energy": -649.75522303,
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:39:22.058066Z",
"structure_string": "Ba4 Ca4 P16 O48\n1.0\n9.387506 0.000000 0.000000\n0.000000 7.355968 0.000000\n0.000000 7.079773 15.426048\nBa Ca P O\n4 4 16 48\ndirect\n0.891947 0.146805 0.367044 Ba\n0.391947 0.853195 0.132956 Ba\n0.108053 0.853195 0.632956 Ba\n0.608053 0.146805 0.867044 Ba\n0.764493 0.653512 0.844823 Ca\n0.235507 0.346488 0.155177 Ca\n0.264493 0.346488 0.655177 Ca\n0.735507 0.653512 0.344823 Ca\n0.519548 0.693891 0.672748 P\n0.101488 0.915993 0.822566 P\n0.980452 0.693891 0.172748 P\n0.898512 0.084007 0.177434 P\n0.480452 0.306109 0.327252 P\n0.337592 0.687843 0.939109 P\n0.748250 0.720117 0.043368 P\n0.019548 0.306109 0.827252 P\n0.398512 0.915993 0.322566 P\n0.662408 0.312157 0.060891 P\n0.251750 0.279883 0.956632 P\n0.837592 0.312157 0.560891 P\n0.601488 0.084007 0.677434 P\n0.162408 0.687843 0.439109 P\n0.248250 0.279883 0.456632 P\n0.751750 0.720117 0.543368 P\n0.499763 0.226182 0.691407 O\n0.225424 0.217370 0.051864 O\n0.903415 0.698060 0.087087 O\n0.684925 0.197897 0.587691 O\n0.394040 0.421335 0.247191 O\n0.686313 0.496049 0.089062 O\n0.105960 0.421335 0.747191 O\n0.500237 0.773818 0.308593 O\n0.813687 0.496049 0.589062 O\n0.652570 0.854115 0.066396 O\n0.313687 0.503951 0.910938 O\n0.988885 0.927725 0.153863 O\n0.868425 0.367824 0.832014 O\n0.657550 0.386773 0.963541 O\n0.274576 0.217370 0.551864 O\n0.605960 0.578665 0.752809 O\n0.725424 0.782630 0.448136 O\n0.315075 0.802103 0.412309 O\n0.157550 0.613227 0.536459 O\n0.000237 0.226182 0.191407 O\n0.631575 0.367824 0.332014 O\n0.847430 0.854115 0.566396 O\n0.131575 0.632176 0.167986 O\n0.457655 0.809480 0.885708 O\n0.202805 0.020532 0.748564 O\n0.542345 0.190520 0.114292 O\n0.342450 0.613227 0.036459 O\n0.403415 0.301940 0.412913 O\n0.894040 0.578665 0.252809 O\n0.596585 0.698060 0.587087 O\n0.297195 0.020532 0.248564 O\n0.815075 0.197897 0.087691 O\n0.797195 0.979468 0.251436 O\n0.702805 0.979468 0.751436 O\n0.511115 0.927725 0.653863 O\n0.042345 0.809480 0.385708 O\n0.152570 0.145885 0.433604 O\n0.774576 0.782630 0.948136 O\n0.488885 0.072275 0.346137 O\n0.011115 0.072275 0.846137 O\n0.184925 0.802103 0.912309 O\n0.842450 0.386773 0.463541 O\n0.999763 0.773818 0.808593 O\n0.096585 0.301940 0.912913 O\n0.368425 0.632176 0.667986 O\n0.186313 0.503951 0.410938 O\n0.957655 0.190520 0.614292 O\n0.347430 0.145885 0.933604 O\n",
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"formula_full": "Ba4 Ca4 P16 O48",
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{
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"structure_string": "Rb2 Tl1 In1 Cl6\n1.0\n0.000000 5.588696 5.588696\n5.588696 0.000000 5.588696\n5.588696 5.588696 0.000000\nRb Tl In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.771982 0.228018 0.228018 Cl\n0.228018 0.228018 0.771982 Cl\n0.228018 0.771982 0.771982 Cl\n0.228018 0.771982 0.228018 Cl\n0.771982 0.228018 0.771982 Cl\n0.771982 0.771982 0.228018 Cl\n",
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{
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