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{
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{
"id": "mp-1176082",
"created_at": "2022-09-04T14:40:41.786719Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.995450 0.000000 0.000000\n-1.673594 -5.629668 0.000000\n-1.456292 0.369187 -10.113020\nLi Mn Co O\n9 2 5 16\ndirect\n0.006259 0.253038 0.256876 Li\n0.491563 0.871374 0.618090 Li\n0.985610 0.996438 0.496679 Li\n0.495966 0.621614 0.870612 Li\n0.996055 0.748825 0.739850 Li\n0.502434 0.379535 0.134782 Li\n0.006373 0.497016 0.006105 Li\n0.507418 0.127714 0.375605 Li\n0.493846 0.624706 0.371766 Li\n0.006933 0.002854 0.004098 Mn\n0.999821 0.745385 0.254028 Mn\n0.997966 0.251927 0.741956 Co\n0.509196 0.875531 0.129135 Co\n0.999949 0.498717 0.492694 Co\n0.503355 0.124816 0.876781 Co\n0.496867 0.382271 0.614643 Co\n0.765615 0.163349 0.066505 O\n0.216661 0.806822 0.423094 O\n0.748035 0.922213 0.296810 O\n0.237059 0.556228 0.683440 O\n0.740558 0.664398 0.565863 O\n0.250854 0.286826 0.938185 O\n0.746535 0.408989 0.815687 O\n0.246846 0.039805 0.178329 O\n0.236423 0.320900 0.443120 O\n0.761304 0.952451 0.833094 O\n0.243363 0.081630 0.690028 O\n0.768380 0.714157 0.071588 O\n0.271636 0.841375 0.951536 O\n0.769438 0.455699 0.308538 O\n0.251762 0.591256 0.184762 O\n0.745918 0.192138 0.565728 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
},
{
"id": "mp-1224317",
"created_at": "2022-09-04T14:40:41.791978Z",
"structure_string": "Hf2 Si1 As3\n1.0\n3.659988 0.000000 0.000000\n0.000000 3.659988 0.000000\n0.000000 0.000000 8.207582\nHf Si As\n2 1 3\ndirect\n0.500000 0.000000 0.736081 Hf\n0.000000 0.500000 0.263919 Hf\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.385574 As\n0.000000 0.500000 0.614426 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 6,
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"elements": [
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"As"
],
"chemical_system": "As-Hf-Si",
"density": 9.210507129440023,
"density_atomic": 0.05457285781664789,
"volume": 109.944764486379,
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"formula_full": "Hf2 Si1 As3",
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"formula_anonymous": "AB2C3",
"energy": -43.61877685,
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"updated_at": "2021-11-28T01:35:04.750000Z",
"spacegroup": 115
},
{
"id": "mp-1198214",
"created_at": "2022-09-04T14:40:41.796669Z",
"structure_string": "As12 H12 C6 Cl24\n1.0\n9.567522 7.973769 0.000000\n-9.567522 7.973769 0.000000\n0.000000 7.440515 8.912219\nAs H C Cl\n12 12 6 24\ndirect\n0.989731 0.726637 0.894177 As\n0.726637 0.989731 0.394177 As\n0.779510 0.418984 0.077915 As\n0.418984 0.779510 0.577915 As\n0.172501 0.241051 0.965214 As\n0.241051 0.172501 0.465214 As\n0.482921 0.449166 0.777555 As\n0.449166 0.482921 0.277555 As\n0.118028 0.817335 0.277695 As\n0.817335 0.118028 0.777695 As\n0.914262 0.510512 0.454031 As\n0.510512 0.914262 0.954031 As\n0.008660 0.518282 0.027409 H\n0.518282 0.008660 0.527409 H\n0.018001 0.545073 0.858018 H\n0.545073 0.018001 0.358018 H\n0.354129 0.212707 0.001857 H\n0.212707 0.354129 0.501857 H\n0.379076 0.217680 0.835322 H\n0.217680 0.379076 0.335322 H\n0.879571 0.687535 0.497145 H\n0.687535 0.879571 0.997145 H\n0.889103 0.716936 0.326951 H\n0.716936 0.889103 0.826951 H\n0.964562 0.544346 0.961260 C\n0.544346 0.964562 0.461260 C\n0.354745 0.264648 0.898494 C\n0.264648 0.354745 0.398494 C\n0.933869 0.690826 0.392398 C\n0.690826 0.933869 0.892398 C\n0.899268 0.747441 0.760843 Cl\n0.747441 0.899268 0.260843 Cl\n0.819848 0.682676 0.106285 Cl\n0.682676 0.819848 0.606285 Cl\n0.749698 0.332413 0.304195 Cl\n0.332413 0.749698 0.804195 Cl\n0.816198 0.264203 0.037728 Cl\n0.264203 0.816198 0.537728 Cl\n0.215460 0.411164 0.754529 Cl\n0.411164 0.215460 0.254529 Cl\n0.150792 0.331357 0.099139 Cl\n0.331357 0.150792 0.599139 Cl\n0.639000 0.412327 0.814278 Cl\n0.412327 0.639000 0.314278 Cl\n0.565970 0.475543 0.553009 Cl\n0.475543 0.565970 0.053009 Cl\n0.078061 0.970004 0.320145 Cl\n0.970004 0.078061 0.820145 Cl\n0.151434 0.905942 0.049176 Cl\n0.905942 0.151434 0.549176 Cl\n0.085197 0.560967 0.239110 Cl\n0.560967 0.085197 0.739110 Cl\n0.008246 0.492183 0.583961 Cl\n0.492183 0.008246 0.083961 Cl\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "As-C-Cl-H",
"density": 2.2397056025416253,
"density_atomic": 0.03971136311661966,
"volume": 1359.8122996034951,
"volume_molar": 15.164779769243593,
"formula_full": "As12 H12 C6 Cl24",
"formula_reduced": "As2H2CCl4",
"formula_anonymous": "AB2C2D4",
"energy": -233.72617311,
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"updated_at": "2021-11-28T01:35:02.630000Z",
"spacegroup": 9
},
{
"id": "mp-1187732",
"created_at": "2022-09-04T14:40:41.829110Z",
"structure_string": "V2 Hg6\n1.0\n3.143590 -5.444857 0.000000\n3.143590 5.444857 0.000000\n0.000000 0.000000 4.917317\nV Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.171220 0.342441 0.250000 Hg\n0.657559 0.828780 0.250000 Hg\n0.171220 0.828780 0.250000 Hg\n0.828780 0.657559 0.750000 Hg\n0.342441 0.171220 0.750000 Hg\n0.828780 0.171220 0.750000 Hg\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Hg-V",
"density": 12.877447225632352,
"density_atomic": 0.04752470262836127,
"volume": 168.33350989188196,
"volume_molar": 12.67160113992207,
"formula_full": "V2 Hg6",
"formula_reduced": "VHg3",
"formula_anonymous": "AB3",
"energy": -17.1236355,
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"energy_above_hull": null,
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"energy_uncorrected": -17.1236355,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:04.013000Z",
"spacegroup": 194
},
{
"id": "mp-1225386",
"created_at": "2022-09-04T14:40:41.832465Z",
"structure_string": "Dy2 Ga3 Ni1\n1.0\n2.145539 -3.716183 0.000000\n2.145539 3.716183 0.000000\n0.000000 0.000000 7.511614\nDy Ga Ni\n2 3 1\ndirect\n0.666667 0.333333 0.773971 Dy\n0.666667 0.333333 0.236337 Dy\n0.333333 0.666667 0.014894 Ga\n0.333333 0.666667 0.461346 Ga\n0.000000 0.000000 0.542111 Ga\n0.000000 0.000000 0.971342 Ni\n",
"nsites": 6,
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],
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"density": 8.218758917264852,
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"volume": 119.78343521552777,
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"formula_full": "Dy2 Ga3 Ni1",
"formula_reduced": "Dy2Ga3Ni",
"formula_anonymous": "AB2C3",
"energy": -27.82303196,
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"spacegroup": 156
},
{
"id": "mp-17768",
"created_at": "2022-09-04T14:40:41.854658Z",
"structure_string": "Nb12 Cr12 C4\n1.0\n0.000000 5.782436 5.782436\n5.782436 0.000000 5.782436\n5.782436 5.782436 0.000000\nNb Cr C\n12 12 4\ndirect\n0.557634 0.557634 0.942366 Nb\n0.942366 0.942366 0.557634 Nb\n0.692366 0.692366 0.307634 Nb\n0.307634 0.692366 0.692366 Nb\n0.692366 0.307634 0.307634 Nb\n0.307634 0.307634 0.692366 Nb\n0.557634 0.942366 0.557634 Nb\n0.307634 0.692366 0.307634 Nb\n0.942366 0.557634 0.942366 Nb\n0.942366 0.557634 0.557634 Nb\n0.692366 0.307634 0.692366 Nb\n0.557634 0.942366 0.942366 Nb\n0.125000 0.125000 0.625000 Cr\n0.235425 0.921525 0.921525 Cr\n0.921525 0.235425 0.921525 Cr\n0.328475 0.328475 0.328475 Cr\n0.328475 0.014575 0.328475 Cr\n0.328475 0.328475 0.014575 Cr\n0.014575 0.328475 0.328475 Cr\n0.921525 0.921525 0.921525 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.921525 0.921525 0.235425 Cr\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
"nsites": 28,
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"elements": [
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"density": 7.673264652630655,
"density_atomic": 0.07240949716076074,
"volume": 386.6896069977601,
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"formula_full": "Nb12 Cr12 C4",
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"energy": -278.96982407,
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},
{
"id": "mp-1196443",
"created_at": "2022-09-04T14:40:41.859382Z",
"structure_string": "V4 S4 O40\n1.0\n9.720078 0.000000 0.000000\n0.000000 7.206034 0.000000\n0.000000 5.473301 14.410896\nV S O\n4 4 40\ndirect\n0.295361 0.674774 0.458858 V\n0.795361 0.325226 0.041142 V\n0.704639 0.325226 0.541142 V\n0.204639 0.674774 0.958858 V\n0.962466 0.970506 0.193762 S\n0.462466 0.029494 0.306238 S\n0.037534 0.029494 0.806238 S\n0.537534 0.970506 0.693762 S\n0.454903 0.564284 0.430823 O\n0.954903 0.435716 0.069177 O\n0.545097 0.435716 0.569177 O\n0.045097 0.564284 0.930823 O\n0.113388 0.670657 0.428706 O\n0.613388 0.329343 0.071294 O\n0.886612 0.329343 0.571294 O\n0.386612 0.670657 0.928706 O\n0.234582 0.576707 0.257221 O\n0.734582 0.423293 0.242779 O\n0.765418 0.423293 0.742779 O\n0.265418 0.576707 0.757221 O\n0.303676 0.698763 0.560051 O\n0.803676 0.301237 0.939949 O\n0.696324 0.301237 0.439949 O\n0.196324 0.698763 0.060051 O\n0.242964 0.412873 0.478674 O\n0.742964 0.587127 0.021326 O\n0.757036 0.587127 0.521326 O\n0.257036 0.412873 0.978674 O\n0.334469 0.925619 0.358631 O\n0.834469 0.074381 0.141369 O\n0.665531 0.074381 0.641369 O\n0.165531 0.925619 0.858631 O\n0.086737 0.073102 0.144210 O\n0.586737 0.926898 0.355790 O\n0.913263 0.926898 0.855790 O\n0.413263 0.073102 0.644210 O\n0.964610 0.986527 0.286682 O\n0.464610 0.013473 0.213318 O\n0.035390 0.013473 0.713318 O\n0.535390 0.986527 0.786682 O\n0.956463 0.762603 0.200448 O\n0.456463 0.237397 0.299552 O\n0.043537 0.237397 0.799552 O\n0.543537 0.762603 0.700448 O\n0.698280 0.588810 0.233769 O\n0.198280 0.411190 0.266231 O\n0.301720 0.411190 0.766231 O\n0.801720 0.588810 0.733769 O\n",
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"formula_full": "V4 S4 O40",
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"spacegroup": 14
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{
"id": "mp-771729",
"created_at": "2022-09-04T14:40:41.861472Z",
"structure_string": "Li8 Mn6 Nb2 O16\n1.0\n-0.001315 -3.246944 5.303521\n1.783658 -2.713428 -5.303564\n8.699669 2.600732 5.232072\nLi Mn Nb O\n8 6 2 16\ndirect\n0.251512 0.743182 0.247552 Li\n0.751565 0.243150 0.747481 Li\n0.755795 0.750008 0.748866 Li\n0.255807 0.250032 0.248937 Li\n0.248717 0.244705 0.749536 Li\n0.748697 0.744714 0.249623 Li\n0.752098 0.249494 0.251357 Li\n0.252128 0.749462 0.751258 Li\n0.497738 0.996666 0.498296 Mn\n0.998829 0.497456 0.499534 Mn\n0.999228 0.996809 0.497548 Mn\n0.997712 0.496629 0.998271 Mn\n0.498822 0.997443 0.999541 Mn\n0.499252 0.496787 0.997530 Mn\n0.498036 0.497777 0.500954 Nb\n0.998040 0.997789 0.000959 Nb\n0.363781 0.633379 0.896391 O\n0.863433 0.133428 0.396337 O\n0.132191 0.862141 0.602096 O\n0.631847 0.362166 0.102026 O\n0.847157 0.610430 0.380057 O\n0.347219 0.110507 0.880116 O\n0.384521 0.149597 0.379925 O\n0.884376 0.649533 0.879982 O\n0.883885 0.112338 0.879288 O\n0.383972 0.612339 0.379264 O\n0.648441 0.883267 0.119365 O\n0.148515 0.383365 0.619429 O\n0.113576 0.347647 0.118957 O\n0.613438 0.847591 0.619021 O\n0.612701 0.381985 0.619838 O\n0.112778 0.881964 0.119809 O\n",
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"volume": 329.90989659825215,
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"formula_full": "Li8 Mn6 Nb2 O16",
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{
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"structure_string": "Mg4 Zn4 Br16 O28\n1.0\n7.372572 0.000000 0.000000\n0.000000 12.793516 0.000000\n-3.852361 0.000000 10.378693\nMg Zn Br O\n4 4 16 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.210514 0.214137 0.151041 Zn\n0.210514 0.285863 0.651041 Zn\n0.789486 0.785863 0.848959 Zn\n0.789486 0.714137 0.348959 Zn\n0.901173 0.340354 0.048608 Br\n0.901173 0.159646 0.548608 Br\n0.098827 0.659646 0.951392 Br\n0.098827 0.840354 0.451392 Br\n0.170750 0.988545 0.179790 Br\n0.170750 0.511455 0.679790 Br\n0.829250 0.011455 0.820210 Br\n0.829250 0.488545 0.320210 Br\n0.492455 0.324547 0.267147 Br\n0.492455 0.175453 0.767147 Br\n0.507545 0.675453 0.732853 Br\n0.507545 0.824547 0.232853 Br\n0.147027 0.192127 0.379942 Br\n0.147027 0.307873 0.879942 Br\n0.852973 0.807873 0.620058 Br\n0.852973 0.692127 0.120058 Br\n0.253238 0.903630 0.371153 O\n0.253238 0.596370 0.871153 O\n0.746762 0.096370 0.628847 O\n0.746762 0.403630 0.128847 O\n0.361130 0.141019 0.503126 O\n0.361130 0.358981 0.003126 O\n0.638870 0.858981 0.496874 O\n0.638870 0.641019 0.996874 O\n0.538804 0.067578 0.330708 O\n0.538804 0.432422 0.830708 O\n0.461196 0.932422 0.669292 O\n0.461196 0.567578 0.169292 O\n0.500191 0.143050 0.923668 O\n0.500191 0.356950 0.423668 O\n0.499809 0.856950 0.076332 O\n0.499809 0.643050 0.576332 O\n0.211213 0.084958 0.061982 O\n0.211213 0.415042 0.561982 O\n0.788787 0.915042 0.938018 O\n0.788787 0.584958 0.438018 O\n0.681100 0.053175 0.180563 O\n0.681100 0.446825 0.680563 O\n0.318900 0.946825 0.819437 O\n0.318900 0.553175 0.319437 O\n0.678704 0.022089 0.294989 O\n0.678704 0.477911 0.794989 O\n0.321296 0.977911 0.705011 O\n0.321296 0.522089 0.205011 O\n",
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"formula_full": "Mg4 Zn4 Br16 O28",
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"updated_at": "2021-11-28T01:35:06.732000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:40:41.869145Z",
"structure_string": "Ca2 Ti2 Si1 Ge1 O10\n1.0\n4.436648 3.351452 0.000000\n-4.436648 3.351452 0.000000\n0.000000 2.918078 6.556647\nCa Ti Si Ge O\n2 2 1 1 10\ndirect\n0.826033 0.173967 0.500000 Ca\n0.172488 0.827512 0.000000 Ca\n0.500158 0.504841 0.746269 Ti\n0.495159 0.499842 0.253731 Ti\n0.180074 0.819926 0.500000 Si\n0.817225 0.182775 0.000000 Ge\n0.385386 0.811604 0.632663 O\n0.188396 0.614614 0.367337 O\n0.602073 0.184702 0.855173 O\n0.815298 0.397927 0.144827 O\n0.753517 0.865589 0.171535 O\n0.134411 0.246483 0.828465 O\n0.250583 0.121096 0.342138 O\n0.878904 0.749417 0.657862 O\n0.432561 0.567439 0.000000 O\n0.567736 0.432264 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Ca-Ge-O-Si-Ti",
"density": 3.718283531596632,
"density_atomic": 0.08205786386453993,
"volume": 194.98435916407223,
"volume_molar": 7.338895355527743,
"formula_full": "Ca2 Ti2 Si1 Ge1 O10",
"formula_reduced": "Ca2Ti2SiGeO10",
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{
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"created_at": "2022-09-04T14:40:41.878006Z",
"structure_string": "Li5 V3 Bi2 P6 O24\n1.0\n8.919522 -0.077758 -0.086613\n4.256122 -7.840075 -0.060281\n4.282561 -2.758115 -7.409740\nLi V Bi P O\n5 3 2 6 24\ndirect\n0.455477 0.191247 0.186633 Li\n0.282520 0.855489 0.640083 Li\n0.695615 0.150117 0.320337 Li\n0.682777 0.847172 0.152750 Li\n0.686397 0.311873 0.844611 Li\n0.055552 0.646395 0.651320 V\n0.452158 0.844496 0.850473 V\n0.947724 0.348518 0.347013 V\n0.018114 0.993512 0.006553 Bi\n0.498632 0.483245 0.498382 Bi\n0.255164 0.252772 0.545683 P\n0.256706 0.946096 0.251609 P\n0.256127 0.543593 0.945568 P\n0.757558 0.456352 0.039658 P\n0.774143 0.032069 0.744713 P\n0.742474 0.745018 0.463384 P\n0.083339 0.097077 0.297835 O\n0.088740 0.504005 0.096947 O\n0.096768 0.306966 0.490917 O\n0.247276 0.075445 0.723768 O\n0.242104 0.405077 0.597629 O\n0.441393 0.214635 0.401418 O\n0.262478 0.919439 0.088866 O\n0.254091 0.754684 0.417754 O\n0.259322 0.584238 0.748261 O\n0.581122 0.606247 0.022295 O\n0.774771 0.276464 0.029150 O\n0.609486 0.996350 0.777932 O\n0.430553 0.972230 0.214812 O\n0.245310 0.738871 0.917909 O\n0.435641 0.397432 0.964595 O\n0.750630 0.390580 0.243081 O\n0.755263 0.239290 0.613191 O\n0.778012 0.028212 0.920883 O\n0.554344 0.787922 0.605169 O\n0.745210 0.610480 0.394989 O\n0.767328 0.918695 0.286424 O\n0.897446 0.672012 0.535492 O\n0.926585 0.510288 0.897845 O\n0.955651 0.896398 0.673070 O\n",
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"formula_full": "Li5 V3 Bi2 P6 O24",
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{
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"structure_string": "P4 Pb2 Au4\n1.0\n1.649906 -5.782846 0.000000\n1.649906 5.782846 0.000000\n0.000000 0.000000 11.381909\nP Pb Au\n4 2 4\ndirect\n0.798414 0.201586 0.543527 P\n0.201586 0.798414 0.043527 P\n0.201586 0.798414 0.456473 P\n0.798414 0.201586 0.956473 P\n0.522888 0.477112 0.750000 Pb\n0.477112 0.522888 0.250000 Pb\n0.000000 0.000000 0.000000 Au\n0.776110 0.223890 0.750000 Au\n0.000000 0.000000 0.500000 Au\n0.223890 0.776110 0.250000 Au\n",
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"volume": 217.19305475148283,
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"formula_full": "P4 Pb2 Au4",
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}
]
}