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{
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"structure_string": "V4 Bi4 O20\n1.0\n10.701173 0.000000 0.000000\n0.000000 5.468887 0.000000\n0.000000 2.842081 8.369300\nV Bi O\n4 4 20\ndirect\n0.350542 0.165409 0.052944 V\n0.649458 0.834591 0.947056 V\n0.850542 0.834591 0.447056 V\n0.149458 0.165409 0.552944 V\n0.908659 0.002477 0.825060 Bi\n0.091341 0.997523 0.174940 Bi\n0.591341 0.002477 0.325060 Bi\n0.408659 0.997523 0.674940 Bi\n0.907804 0.831384 0.636460 O\n0.034469 0.275768 0.660205 O\n0.787032 0.135291 0.328768 O\n0.445267 0.813753 0.490472 O\n0.718867 0.652046 0.467794 O\n0.781133 0.652046 0.967794 O\n0.465531 0.275768 0.160205 O\n0.534469 0.724232 0.839795 O\n0.554733 0.186247 0.509528 O\n0.407804 0.168616 0.863540 O\n0.281133 0.347954 0.532206 O\n0.092196 0.168616 0.363540 O\n0.592196 0.831384 0.136460 O\n0.218867 0.347954 0.032206 O\n0.945267 0.186247 0.009528 O\n0.054733 0.813753 0.990472 O\n0.212968 0.864709 0.671232 O\n0.965531 0.724232 0.339795 O\n0.287032 0.864709 0.171232 O\n0.712968 0.135291 0.828768 O\n",
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{
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"structure_string": "Ba4 Ce2 Bi1 O12\n1.0\n0.021673 -6.174003 -0.024617\n-6.290028 0.022249 -0.095354\n-0.131621 -0.033094 -8.853734\nBa Ce Bi O\n4 2 1 12\ndirect\n0.512027 0.015731 0.726430 Ba\n0.024071 0.492550 0.721144 Ba\n0.487973 0.984269 0.273570 Ba\n0.975929 0.507450 0.278856 Ba\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Bi\n0.491806 0.579738 0.779207 O\n0.994537 0.932065 0.747526 O\n0.508193 0.420262 0.220793 O\n0.005463 0.067935 0.252474 O\n0.228489 0.736402 0.051107 O\n0.749819 0.777407 0.475269 O\n0.777310 0.247345 0.525904 O\n0.264198 0.228859 0.947099 O\n0.771511 0.263598 0.948893 O\n0.250181 0.222593 0.524731 O\n0.222690 0.752655 0.474096 O\n0.735802 0.771141 0.052901 O\n",
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"formula_full": "Ba4 Ce2 Bi1 O12",
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{
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"structure_string": "Fe4 S4 O16\n1.0\n2.914947 4.427922 0.000000\n-6.800622 4.476920 0.000000\n0.000000 0.000000 6.733284\nFe S O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.846565 0.250000 S\n0.000000 0.346565 0.250000 S\n0.500000 0.153435 0.750000 S\n0.000000 0.653435 0.750000 S\n0.268325 0.045815 0.750000 O\n0.768325 0.545815 0.750000 O\n0.731675 0.954185 0.250000 O\n0.231675 0.454185 0.250000 O\n0.268325 0.954185 0.250000 O\n0.768325 0.454185 0.250000 O\n0.731675 0.045815 0.750000 O\n0.231675 0.545815 0.750000 O\n0.500000 0.252984 0.932471 O\n0.000000 0.752984 0.932471 O\n0.500000 0.747016 0.432471 O\n0.000000 0.247016 0.432471 O\n0.500000 0.747016 0.067529 O\n0.000000 0.247016 0.067529 O\n0.500000 0.252984 0.567529 O\n0.000000 0.752984 0.567529 O\n",
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"formula_full": "Fe4 S4 O16",
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},
{
"id": "mp-1025140",
"created_at": "2022-09-04T14:43:56.323487Z",
"structure_string": "U2 Si2 Se2\n1.0\n-1.942095 1.942095 8.296335\n1.942095 -1.942095 8.296335\n1.942095 1.942095 -8.296335\nU Si Se\n2 2 2\ndirect\n0.867916 0.867916 0.000000 U\n0.132084 0.132084 0.000000 U\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.684081 0.684081 0.000000 Se\n0.315919 0.315919 0.000000 Se\n",
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"updated_at": "2021-11-28T01:36:20.546000Z",
"spacegroup": 139
},
{
"id": "mp-1517726",
"created_at": "2022-09-04T14:43:59.523614Z",
"structure_string": "Sr1 Pr1 Dy1 Co1 O6\n1.0\n0.000000 -4.024030 -4.024030\n4.024030 -0.000000 -4.024030\n4.024030 -4.024030 0.000000\nSr Pr Dy Co O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Dy\n-0.000000 -0.000000 -0.000000 Co\n0.768880 0.231120 0.231120 O\n0.231120 0.768880 0.768880 O\n0.768880 0.231120 0.768880 O\n0.231120 0.768880 0.231120 O\n0.768880 0.768880 0.231120 O\n0.231120 0.231120 0.768880 O\n",
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"volume": 130.32076633340964,
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"formula_full": "Sr1 Pr1 Dy1 Co1 O6",
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{
"id": "mp-1207506",
"created_at": "2022-09-04T14:43:55.879039Z",
"structure_string": "Zr12 Ga4 Fe2 H20\n1.0\n4.032162 -6.983910 0.000000\n4.032162 6.983910 0.000000\n0.000000 0.000000 7.165610\nZr Ga Fe H\n12 4 2 20\ndirect\n0.740413 0.000000 0.000000 Zr\n0.000000 0.740413 0.000000 Zr\n0.740413 0.000000 0.500000 Zr\n0.259587 0.259587 0.000000 Zr\n0.000000 0.740413 0.500000 Zr\n0.259587 0.259587 0.500000 Zr\n0.425864 0.047272 0.250000 Zr\n0.952728 0.378592 0.250000 Zr\n0.047272 0.425864 0.750000 Zr\n0.621408 0.574136 0.250000 Zr\n0.378592 0.952728 0.750000 Zr\n0.574136 0.621408 0.750000 Zr\n0.333333 0.666667 0.050489 Ga\n0.333333 0.666667 0.449511 Ga\n0.666667 0.333333 0.949511 Ga\n0.666667 0.333333 0.550489 Ga\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.281916 0.000000 0.000000 H\n0.000000 0.281916 0.000000 H\n0.281916 0.000000 0.500000 H\n0.718084 0.718084 0.000000 H\n0.000000 0.281916 0.500000 H\n0.718084 0.718084 0.500000 H\n0.408090 0.291092 0.250000 H\n0.708908 0.116998 0.250000 H\n0.291092 0.408090 0.750000 H\n0.883002 0.591910 0.250000 H\n0.116998 0.708908 0.750000 H\n0.591910 0.883002 0.750000 H\n0.118218 0.238738 0.250000 H\n0.761262 0.879480 0.250000 H\n0.238738 0.118218 0.750000 H\n0.120520 0.881782 0.250000 H\n0.879480 0.761262 0.750000 H\n0.881782 0.120520 0.750000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
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"formula_full": "Zr12 Ga4 Fe2 H20",
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"spacegroup": 190
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{
"id": "mp-768833",
"created_at": "2022-09-04T14:43:59.247662Z",
"structure_string": "Rb32 Fe8 O28\n1.0\n12.864621 0.000000 0.000000\n0.000000 10.194770 0.000000\n0.000000 3.629738 11.414934\nRb Fe O\n32 8 28\ndirect\n0.521003 0.883639 0.923012 Rb\n0.539953 0.923822 0.643486 Rb\n0.258580 0.895892 0.531750 Rb\n0.978997 0.883639 0.423012 Rb\n0.057018 0.751816 0.715262 Rb\n0.960047 0.923822 0.143486 Rb\n0.757126 0.710385 0.568607 Rb\n0.241420 0.895892 0.031750 Rb\n0.526358 0.572171 0.855599 Rb\n0.492275 0.666463 0.514454 Rb\n0.442982 0.751816 0.215262 Rb\n0.772185 0.502655 0.872269 Rb\n0.742874 0.710385 0.068607 Rb\n0.272185 0.497345 0.627731 Rb\n0.973642 0.572171 0.355599 Rb\n0.992275 0.333537 0.985546 Rb\n0.007725 0.666463 0.014454 Rb\n0.026358 0.427829 0.644401 Rb\n0.727815 0.502655 0.372269 Rb\n0.257126 0.289615 0.931393 Rb\n0.227815 0.497345 0.127731 Rb\n0.557018 0.248184 0.784738 Rb\n0.507725 0.333537 0.485546 Rb\n0.473642 0.427829 0.144401 Rb\n0.758580 0.104108 0.968250 Rb\n0.242874 0.289615 0.431393 Rb\n0.039953 0.076178 0.856514 Rb\n0.942982 0.248184 0.284738 Rb\n0.021003 0.116361 0.576988 Rb\n0.741420 0.104108 0.468250 Rb\n0.460047 0.076178 0.356514 Rb\n0.478997 0.116361 0.076988 Rb\n0.796381 0.914377 0.769428 Fe\n0.703619 0.914377 0.269428 Fe\n0.287223 0.705396 0.840794 Fe\n0.212777 0.705396 0.340794 Fe\n0.787223 0.294604 0.659206 Fe\n0.712777 0.294604 0.159206 Fe\n0.296381 0.085623 0.730572 Fe\n0.203619 0.085623 0.230572 Fe\n0.881430 0.886238 0.908566 O\n0.224467 0.896174 0.782747 O\n0.877428 0.900297 0.638861 O\n0.618570 0.886238 0.408566 O\n0.685541 0.779921 0.806367 O\n0.275533 0.896174 0.282747 O\n0.622572 0.900297 0.138861 O\n0.371636 0.686048 0.713346 O\n0.814459 0.779921 0.306367 O\n0.170480 0.575338 0.884985 O\n0.125562 0.674925 0.477899 O\n0.128364 0.686048 0.213346 O\n0.329520 0.575338 0.384985 O\n0.625562 0.325075 0.022101 O\n0.374438 0.674925 0.977899 O\n0.670480 0.424662 0.615015 O\n0.871636 0.313952 0.786654 O\n0.874438 0.325075 0.522101 O\n0.829520 0.424662 0.115015 O\n0.185541 0.220079 0.693633 O\n0.628364 0.313952 0.286654 O\n0.377428 0.099703 0.861139 O\n0.724467 0.103826 0.717253 O\n0.314459 0.220079 0.193633 O\n0.381430 0.113762 0.591434 O\n0.122572 0.099703 0.361139 O\n0.775533 0.103826 0.217253 O\n0.118570 0.113762 0.091434 O\n",
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{
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"structure_string": "Yb1 Eu1\n1.0\n6.504375 -1.943710 0.000000\n6.504375 1.943710 0.000000\n5.923534 0.000000 3.316119\nYb Eu\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Eu\n",
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{
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"structure_string": "Mn6 Sn4 Pd10\n1.0\n18.562639 -2.263549 0.000000\n18.562639 2.263549 0.000000\n18.286619 0.000000 3.910853\nMn Sn Pd\n6 4 10\ndirect\n0.099971 0.099971 0.099971 Mn\n0.900029 0.900029 0.900029 Mn\n0.500000 0.500000 0.500000 Mn\n0.699330 0.699330 0.699330 Mn\n0.300670 0.300670 0.300670 Mn\n0.000000 0.000000 0.000000 Mn\n0.600148 0.600148 0.600148 Sn\n0.199948 0.199948 0.199948 Sn\n0.800052 0.800052 0.800052 Sn\n0.399852 0.399852 0.399852 Sn\n0.749969 0.749969 0.749969 Pd\n0.549963 0.549963 0.549963 Pd\n0.150029 0.150029 0.150029 Pd\n0.349408 0.349408 0.349408 Pd\n0.950541 0.950541 0.950541 Pd\n0.049459 0.049459 0.049459 Pd\n0.849971 0.849971 0.849971 Pd\n0.450037 0.450037 0.450037 Pd\n0.650592 0.650592 0.650592 Pd\n0.250031 0.250031 0.250031 Pd\n",
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{
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"structure_string": "Fe3 Co7 O20\n1.0\n2.895382 0.000000 0.000000\n0.000000 5.789640 0.000000\n0.000000 2.779786 20.399181\nFe Co O\n3 7 20\ndirect\n0.000000 0.098656 0.799038 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.901344 0.200962 Fe\n0.500000 0.895086 0.698211 Co\n0.500000 0.300231 0.899455 Co\n0.500000 0.699769 0.100545 Co\n0.000000 0.301225 0.400623 Co\n0.500000 0.104914 0.301789 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.698775 0.599377 Co\n0.000000 0.685913 0.691906 O\n0.500000 0.907973 0.606322 O\n0.500000 0.322431 0.807783 O\n0.000000 0.106015 0.702744 O\n0.500000 0.876012 0.790888 O\n0.000000 0.510498 0.903037 O\n0.000000 0.089362 0.895825 O\n0.500000 0.277247 0.991284 O\n0.000000 0.489502 0.096963 O\n0.500000 0.722753 0.008716 O\n0.000000 0.910638 0.104175 O\n0.500000 0.677569 0.192217 O\n0.000000 0.314087 0.308094 O\n0.500000 0.123988 0.209112 O\n0.000000 0.893985 0.297256 O\n0.000000 0.290722 0.493138 O\n0.500000 0.510013 0.407575 O\n0.500000 0.092027 0.393678 O\n0.000000 0.709278 0.506862 O\n0.500000 0.489987 0.592425 O\n",
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"elements": [
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],
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"density": 4.370671445822603,
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"formula_full": "Fe3 Co7 O20",
"formula_reduced": "Fe3Co7O20",
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},
{
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"created_at": "2022-09-04T14:43:57.468930Z",
"structure_string": "Li8 Mn6 Sb2 O16\n1.0\n5.242479 1.524887 -2.674268\n-1.816397 5.950907 0.023234\n3.492363 1.053056 7.977398\nLi Mn Sb O\n8 6 2 16\ndirect\n0.988214 0.000342 0.504792 Li\n0.489833 0.500567 0.004486 Li\n0.251802 0.752172 0.250636 Li\n0.751184 0.251664 0.750415 Li\n0.245694 0.253903 0.251152 Li\n0.750597 0.747569 0.750567 Li\n0.001273 0.500039 0.498939 Li\n0.502318 0.000528 0.995524 Li\n0.251114 0.749793 0.748687 Mn\n0.251073 0.250330 0.749222 Mn\n0.996058 0.500269 0.001362 Mn\n0.750394 0.249336 0.248686 Mn\n0.752436 0.749558 0.249421 Mn\n0.495714 0.000176 0.501317 Mn\n0.501813 0.500120 0.499300 Sb\n0.002134 0.999825 0.999315 Sb\n0.033154 0.472445 0.754737 O\n0.535069 0.971269 0.255601 O\n0.970188 0.525711 0.246989 O\n0.468829 0.027274 0.747070 O\n0.261297 0.268670 0.494127 O\n0.761741 0.768237 0.993956 O\n0.267088 0.726431 0.498109 O\n0.767181 0.226245 0.998109 O\n0.501630 0.507777 0.265119 O\n0.001036 0.007801 0.764881 O\n0.740159 0.732900 0.505755 O\n0.240011 0.233363 0.005047 O\n0.733769 0.270718 0.500495 O\n0.234322 0.770851 0.000026 O\n0.501079 0.492235 0.733197 O\n0.001789 0.991881 0.232957 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.429305624641891,
"density_atomic": 0.09648434730743002,
"volume": 331.66001422010714,
"volume_molar": 6.241572781553397,
"formula_full": "Li8 Mn6 Sb2 O16",
"formula_reduced": "Li4Mn3SbO8",
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"energy_uncorrected": -203.92375369,
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"updated_at": "2021-11-28T01:36:22.221000Z",
"spacegroup": 1
},
{
"id": "mp-676370",
"created_at": "2022-09-04T14:44:14.523976Z",
"structure_string": "Yb3 Ti3 O14\n1.0\n3.629999 5.842038 0.000000\n-3.629999 5.842038 0.000000\n0.000000 3.300128 5.771564\nYb Ti O\n3 3 14\ndirect\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.921688 0.321935 0.323019 O\n0.321935 0.921688 0.323019 O\n0.633001 0.155547 0.096504 O\n0.155547 0.633001 0.096504 O\n0.104098 0.104098 0.663664 O\n0.720480 0.720480 0.095120 O\n0.895902 0.895902 0.336336 O\n0.379119 0.379119 0.320937 O\n0.678065 0.078312 0.676981 O\n0.078312 0.678065 0.676981 O\n0.279520 0.279520 0.904880 O\n0.620881 0.620881 0.679063 O\n0.844453 0.366999 0.903496 O\n0.366999 0.844453 0.903496 O\n",
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"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Ti-Yb",
"density": 6.015027022536127,
"density_atomic": 0.08170254808025566,
"volume": 244.79040703056387,
"volume_molar": 7.3708114391787465,
"formula_full": "Yb3 Ti3 O14",
"formula_reduced": "Yb3Ti3O14",
"formula_anonymous": "A3B3C14",
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"updated_at": "2021-11-28T01:36:30.806000Z",
"spacegroup": 12
}
]
}