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{
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"structure_string": "Nd10 Ge6 O26\n1.0\n4.945433 -8.565742 0.000000\n4.945433 8.565742 0.000000\n0.000000 0.000000 7.221475\nNd Ge O\n10 6 26\ndirect\n0.666667 0.333333 0.000091 Nd\n0.333333 0.666667 0.999909 Nd\n0.333333 0.666667 0.500091 Nd\n0.666667 0.333333 0.499909 Nd\n0.763780 0.994425 0.750000 Nd\n0.236220 0.005575 0.250000 Nd\n0.230644 0.236220 0.750000 Nd\n0.769356 0.763780 0.250000 Nd\n0.005575 0.769356 0.750000 Nd\n0.994425 0.230644 0.250000 Nd\n0.975052 0.372783 0.750000 Ge\n0.024948 0.627217 0.250000 Ge\n0.397731 0.024948 0.750000 Ge\n0.602269 0.975052 0.250000 Ge\n0.627217 0.602269 0.750000 Ge\n0.372783 0.397731 0.250000 Ge\n0.509297 0.690301 0.750000 O\n0.490703 0.309699 0.250000 O\n0.181003 0.490703 0.750000 O\n0.818997 0.509297 0.250000 O\n0.309699 0.818997 0.750000 O\n0.690301 0.181003 0.250000 O\n0.902711 0.244051 0.944590 O\n0.097289 0.755949 0.055410 O\n0.341341 0.097289 0.944590 O\n0.097289 0.755949 0.444590 O\n0.658659 0.902711 0.055410 O\n0.902711 0.244051 0.555410 O\n0.755949 0.658659 0.944590 O\n0.658659 0.902711 0.444590 O\n0.244051 0.341341 0.055410 O\n0.341341 0.097289 0.555410 O\n0.244051 0.341341 0.444590 O\n0.755949 0.658659 0.555410 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.868985 0.476275 0.750000 O\n0.131015 0.523725 0.250000 O\n0.607290 0.131015 0.750000 O\n0.392710 0.868985 0.250000 O\n0.523725 0.392710 0.750000 O\n0.476275 0.607290 0.250000 O\n",
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"spacegroup": 176
},
{
"id": "mp-760985",
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"structure_string": "Li9 V4 P6 O24\n1.0\n8.487131 0.000000 0.000000\n4.238164 7.363366 0.000000\n4.225268 2.432155 7.918702\nLi V P O\n9 4 6 24\ndirect\n0.729149 0.339465 0.861509 Li\n0.694023 0.930028 0.107214 Li\n0.468017 0.903083 0.413130 Li\n0.923011 0.272624 0.140818 Li\n0.444458 0.458093 0.647808 Li\n0.070441 0.728184 0.868072 Li\n0.537319 0.091884 0.577351 Li\n0.301224 0.065256 0.895935 Li\n0.273940 0.655702 0.146966 Li\n0.340843 0.342563 0.972474 V\n0.653216 0.653246 0.043939 V\n0.129718 0.162433 0.562277 V\n0.872227 0.837961 0.433792 V\n0.955097 0.548963 0.247278 P\n0.445764 0.753159 0.754471 P\n0.747653 0.047884 0.745683 P\n0.251958 0.955358 0.252414 P\n0.554099 0.245736 0.243837 P\n0.047272 0.451866 0.750826 P\n0.408581 0.175817 0.408799 O\n0.561368 0.200888 0.093966 O\n0.142596 0.559259 0.096998 O\n0.000961 0.405768 0.409794 O\n0.195628 0.002567 0.413947 O\n0.839813 0.753679 0.268789 O\n0.203528 0.140130 0.101853 O\n0.854806 0.163716 0.724295 O\n0.839304 0.500150 0.196576 O\n0.495814 0.537709 0.789793 O\n0.245771 0.870517 0.726976 O\n0.526819 0.174313 0.781976 O\n0.471692 0.843108 0.208239 O\n0.752796 0.127184 0.274431 O\n0.504149 0.459050 0.200241 O\n0.176197 0.498889 0.792454 O\n0.146986 0.837709 0.273531 O\n0.787386 0.865909 0.898587 O\n0.161626 0.247061 0.729154 O\n0.801111 0.998514 0.586561 O\n0.000895 0.595993 0.590070 O\n0.864149 0.443316 0.904266 O\n0.442483 0.790594 0.905530 O\n0.590540 0.821794 0.589139 O\n",
"nsites": 43,
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"elements": [
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"V",
"P",
"O"
],
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"density": 2.8054135983413664,
"density_atomic": 0.08689147357371382,
"volume": 494.87018957644017,
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"formula_full": "Li9 V4 P6 O24",
"formula_reduced": "Li9V4(PO4)6",
"formula_anonymous": "A4B6C9D24",
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"spacegroup": 1
},
{
"id": "mp-1207481",
"created_at": "2022-09-04T14:46:36.590581Z",
"structure_string": "Zn3 Sb1 As2 Pb3 O14\n1.0\n4.338419 -7.514362 0.000000\n4.338419 7.514362 0.000000\n0.000000 0.000000 5.380090\nZn Sb As Pb O\n3 1 2 3 14\ndirect\n0.237192 0.000000 0.500000 Zn\n0.000000 0.237192 0.500000 Zn\n0.762808 0.762808 0.500000 Zn\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666667 0.537770 As\n0.666667 0.333333 0.462230 As\n0.604675 0.000000 0.000000 Pb\n0.000000 0.604675 0.000000 Pb\n0.395325 0.395325 0.000000 Pb\n0.125046 0.217456 0.214334 O\n0.782544 0.907590 0.214334 O\n0.217456 0.125046 0.785666 O\n0.092410 0.874954 0.214334 O\n0.907590 0.782544 0.785666 O\n0.874954 0.092410 0.785666 O\n0.458610 0.196179 0.332895 O\n0.803821 0.262431 0.332895 O\n0.196179 0.458610 0.667105 O\n0.737569 0.541390 0.332895 O\n0.262431 0.803821 0.667105 O\n0.541390 0.737569 0.667105 O\n0.333333 0.666667 0.219201 O\n0.666667 0.333333 0.780799 O\n",
"nsites": 23,
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"elements": [
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"Sb",
"As",
"Pb",
"O"
],
"chemical_system": "As-O-Pb-Sb-Zn",
"density": 6.217419556376405,
"density_atomic": 0.06556690639248852,
"volume": 350.78671948193255,
"volume_molar": 9.18472609329927,
"formula_full": "Zn3 Sb1 As2 Pb3 O14",
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"formula_anonymous": "AB2C3D3E14",
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"updated_at": "2021-11-28T01:37:41.887000Z",
"spacegroup": 150
},
{
"id": "mp-1096271",
"created_at": "2022-09-04T14:46:36.528296Z",
"structure_string": "Li1 Sc2 In1\n1.0\n-5.736438 6.121823 8.296746\n5.736438 -6.121823 8.296746\n5.736438 6.121823 -8.296746\nLi Sc In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.259373 0.000000 0.259373 Sc\n0.740627 0.000000 0.740627 Sc\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.30159159854665885,
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"volume": 1165.4425196364832,
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"formula_full": "Li1 Sc2 In1",
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"updated_at": "2021-11-28T01:37:39.733000Z",
"spacegroup": 71
},
{
"id": "mp-693144",
"created_at": "2022-09-04T14:46:36.533739Z",
"structure_string": "Na18 Ca2 Ta18 Ti2 O60\n1.0\n38.535959 0.000000 0.000000\n0.000000 5.761518 0.000000\n0.000000 0.151041 5.795981\nNa Ca Ta Ti O\n18 2 18 2 60\ndirect\n0.897909 0.029495 0.957510 Na\n0.701989 0.969992 0.969166 Na\n0.500000 0.001934 0.960967 Na\n0.298011 0.969992 0.969166 Na\n0.102091 0.029495 0.957510 Na\n0.699952 0.473962 0.478587 Na\n0.892750 0.370927 0.571339 Na\n0.500000 0.499024 0.459500 Na\n0.300048 0.473962 0.478587 Na\n0.107250 0.370927 0.571339 Na\n0.797728 0.405866 0.578428 Na\n0.399380 0.492081 0.458391 Na\n0.600620 0.492081 0.458391 Na\n0.202272 0.405866 0.578428 Na\n0.802337 0.949924 0.932992 Na\n0.600400 0.997315 0.959873 Na\n0.399600 0.997315 0.959873 Na\n0.197663 0.949924 0.932992 Na\n0.000000 0.325900 0.452095 Ca\n0.000000 0.967363 0.043742 Ca\n0.853154 0.884828 0.411282 Ta\n0.550027 0.999174 0.475115 Ta\n0.349060 0.989404 0.479399 Ta\n0.248664 0.953699 0.498983 Ta\n0.146846 0.884828 0.411282 Ta\n0.948343 0.505751 0.034341 Ta\n0.051657 0.505751 0.034341 Ta\n0.751769 0.453664 0.021374 Ta\n0.850395 0.448642 0.072654 Ta\n0.550190 0.499587 0.975284 Ta\n0.449810 0.499587 0.975284 Ta\n0.149605 0.448642 0.072654 Ta\n0.650106 0.494831 0.977327 Ta\n0.349894 0.494831 0.977327 Ta\n0.248231 0.453664 0.021374 Ta\n0.751336 0.953699 0.498983 Ta\n0.449973 0.999174 0.475115 Ta\n0.650940 0.989404 0.479399 Ta\n0.950698 0.791020 0.583082 Ti\n0.049302 0.791020 0.583082 Ti\n0.000000 0.903551 0.535885 O\n0.804635 0.960103 0.501117 O\n0.600382 0.952484 0.526113 O\n0.399618 0.952484 0.526113 O\n0.195365 0.960103 0.501117 O\n0.897011 0.894949 0.574554 O\n0.655033 0.762898 0.772335 O\n0.455765 0.758124 0.760924 O\n0.948413 0.857355 0.887002 O\n0.749349 0.714154 0.740375 O\n0.250651 0.714154 0.740375 O\n0.051587 0.857355 0.887002 O\n0.344967 0.762898 0.772335 O\n0.544235 0.758124 0.760924 O\n0.102989 0.894949 0.574554 O\n0.937186 0.672953 0.302711 O\n0.856461 0.800713 0.085380 O\n0.745341 0.760381 0.248157 O\n0.655388 0.744710 0.271940 O\n0.455264 0.760778 0.260262 O\n0.143539 0.800713 0.085380 O\n0.344612 0.744710 0.271940 O\n0.254659 0.760381 0.248157 O\n0.544736 0.760778 0.260262 O\n0.062814 0.672953 0.302711 O\n0.000000 0.578136 0.088035 O\n0.800350 0.536755 0.034129 O\n0.399844 0.557888 0.022964 O\n0.600156 0.557888 0.022964 O\n0.199650 0.536755 0.034129 O\n0.700509 0.459206 0.019741 O\n0.900087 0.457434 0.961174 O\n0.500000 0.450726 0.027472 O\n0.299491 0.459206 0.019741 O\n0.099913 0.457434 0.961174 O\n0.041719 0.478336 0.688146 O\n0.958281 0.478336 0.688146 O\n0.755734 0.209674 0.808561 O\n0.842853 0.254213 0.827984 O\n0.444704 0.264843 0.756114 O\n0.645496 0.271424 0.746308 O\n0.555296 0.264843 0.756114 O\n0.354504 0.271424 0.746308 O\n0.244266 0.209674 0.808561 O\n0.157147 0.254213 0.827984 O\n0.958173 0.219847 0.185094 O\n0.041827 0.219847 0.185094 O\n0.863081 0.193074 0.274277 O\n0.354010 0.239069 0.250002 O\n0.754033 0.260110 0.299954 O\n0.556229 0.253207 0.256407 O\n0.645990 0.239069 0.250002 O\n0.443771 0.253207 0.256407 O\n0.136919 0.193074 0.274277 O\n0.245967 0.260110 0.299954 O\n0.844589 0.563461 0.432510 O\n0.701535 0.036231 0.528833 O\n0.500000 0.064301 0.515916 O\n0.298465 0.036231 0.528833 O\n0.155411 0.563461 0.432510 O\n",
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"formula_full": "Na18 Ca2 Ta18 Ti2 O60",
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"energy": -856.58128892,
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},
{
"id": "mp-1017318",
"created_at": "2022-09-04T14:46:36.563121Z",
"structure_string": "Ba2 Na2 Mg12\n1.0\n5.400281 0.000000 0.000000\n0.000000 6.999456 0.000000\n0.000000 0.000000 12.301344\nBa Na Mg\n2 2 12\ndirect\n0.500000 0.500000 0.168954 Ba\n0.500000 0.000000 0.668954 Ba\n0.000000 0.500000 0.343917 Na\n0.000000 0.000000 0.843917 Na\n0.000000 0.770939 0.075438 Mg\n0.000000 0.229061 0.075438 Mg\n0.000000 0.000000 0.331898 Mg\n0.500000 0.249286 0.422113 Mg\n0.500000 0.750714 0.422113 Mg\n0.500000 0.000000 0.160130 Mg\n0.000000 0.270939 0.575438 Mg\n0.000000 0.729061 0.575438 Mg\n0.000000 0.500000 0.831898 Mg\n0.500000 0.749286 0.922113 Mg\n0.500000 0.250714 0.922113 Mg\n0.500000 0.500000 0.660130 Mg\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.1866313178846757,
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"volume": 464.97886163508093,
"volume_molar": 17.501050969943883,
"formula_full": "Ba2 Na2 Mg12",
"formula_reduced": "BaNaMg6",
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"spacegroup": 38
},
{
"id": "mp-778584",
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"structure_string": "Li1 Mn2 Co2 O8\n1.0\n2.912773 4.880545 0.000000\n-2.912773 4.880545 0.000000\n0.000000 3.156018 4.673024\nLi Mn Co O\n1 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.764140 0.209112 0.757920 O\n0.233840 0.233840 0.244032 O\n0.209112 0.764140 0.757920 O\n0.240052 0.240052 0.787215 O\n0.759948 0.759948 0.212785 O\n0.790888 0.235860 0.242080 O\n0.766160 0.766160 0.755968 O\n0.235860 0.790888 0.242080 O\n",
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"formula_full": "Li1 Mn2 Co2 O8",
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{
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{
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{
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