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{
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"structure_string": "Nd3 In3 Pd3\n1.0\n4.091851 -7.087294 0.000000\n4.091851 7.087294 0.000000\n0.000000 0.000000 3.779427\nNd In Pd\n3 3 3\ndirect\n0.000000 0.718315 0.500000 Nd\n0.281685 0.281685 0.500000 Nd\n0.718315 0.000000 0.500000 Nd\n0.616922 0.616922 0.000000 In\n0.000000 0.383078 0.000000 In\n0.383078 0.000000 0.000000 In\n0.000000 0.000000 0.000000 Pd\n0.666667 0.333333 0.500000 Pd\n0.333333 0.666667 0.500000 Pd\n",
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{
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"structure_string": "Ba28 Sn4 N24\n1.0\n12.746794 0.000000 0.000000\n0.000000 7.091748 0.000000\n0.000000 0.000000 14.886762\nBa Sn N\n28 4 24\ndirect\n0.031636 0.739791 0.981750 Ba\n0.468364 0.760209 0.481750 Ba\n0.531636 0.760209 0.018250 Ba\n0.968364 0.739791 0.518250 Ba\n0.968364 0.260209 0.018250 Ba\n0.531636 0.239791 0.518250 Ba\n0.468364 0.239791 0.981750 Ba\n0.031636 0.260209 0.481750 Ba\n0.228600 0.833641 0.627570 Ba\n0.271400 0.666359 0.127570 Ba\n0.728600 0.666359 0.372430 Ba\n0.771400 0.833641 0.872430 Ba\n0.771400 0.166359 0.372430 Ba\n0.728600 0.333641 0.872430 Ba\n0.271400 0.333641 0.627570 Ba\n0.228600 0.166359 0.127570 Ba\n0.285167 0.592903 0.879449 Ba\n0.214833 0.907097 0.379449 Ba\n0.785167 0.907097 0.120551 Ba\n0.714833 0.592903 0.620551 Ba\n0.714833 0.407097 0.120551 Ba\n0.785167 0.092903 0.620551 Ba\n0.214833 0.092903 0.879449 Ba\n0.285167 0.407097 0.379449 Ba\n-0.000000 0.428941 0.750000 Ba\n0.500000 0.071059 0.250000 Ba\n0.000000 0.571059 0.250000 Ba\n0.500000 0.928941 0.750000 Ba\n-0.000000 0.923705 0.750000 Sn\n0.500000 0.576295 0.250000 Sn\n0.000000 0.076295 0.250000 Sn\n0.500000 0.423705 0.750000 Sn\n0.126620 0.743991 0.794335 N\n0.373380 0.756009 0.294335 N\n0.626620 0.756009 0.205665 N\n0.873380 0.743991 0.705665 N\n0.873380 0.256009 0.205665 N\n0.626620 0.243991 0.705665 N\n0.373380 0.243991 0.794335 N\n0.126620 0.256009 0.294335 N\n0.163944 0.595828 0.503354 N\n0.336056 0.904172 0.003354 N\n0.663944 0.904172 0.496646 N\n0.836056 0.595828 0.996646 N\n0.836056 0.404172 0.496646 N\n0.663944 0.095828 0.996646 N\n0.336056 0.095828 0.503354 N\n0.163944 0.404172 0.003354 N\n0.446205 0.596127 0.641864 N\n0.053795 0.903873 0.141864 N\n0.946205 0.903873 0.358136 N\n0.553795 0.596127 0.858136 N\n0.553795 0.403873 0.358136 N\n0.946205 0.096127 0.858136 N\n0.053795 0.096127 0.641864 N\n0.446205 0.403873 0.141864 N\n",
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"volume": 1345.719381593858,
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"formula_full": "Ba28 Sn4 N24",
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"formula_anonymous": "AB6C7",
"energy": -298.78572607,
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"spacegroup": 60
},
{
"id": "mp-1111068",
"created_at": "2022-09-04T14:41:02.670420Z",
"structure_string": "Na2 Hg1 As1 Cl6\n1.0\n0.000000 5.300471 5.300471\n5.300471 0.000000 5.300471\n5.300471 5.300471 0.000000\nNa Hg As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.763383 0.236617 0.236617 Cl\n0.236617 0.236617 0.763383 Cl\n0.236617 0.763383 0.763383 Cl\n0.236617 0.763383 0.236617 Cl\n0.763383 0.236617 0.763383 Cl\n0.763383 0.763383 0.236617 Cl\n",
"nsites": 10,
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"density": 2.978427456089787,
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"volume": 297.83338939475277,
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"energy": -31.22069379,
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"updated_at": "2021-11-28T01:35:13.575000Z",
"spacegroup": 225
},
{
"id": "mp-1026902",
"created_at": "2022-09-04T14:41:02.690839Z",
"structure_string": "Mg14 Cu1 B1\n1.0\n6.219225 -0.031204 0.000000\n-3.136636 5.432812 0.000000\n0.000000 0.000000 9.985558\nMg Cu B\n14 1 1\ndirect\n0.175441 0.337720 0.625000 Mg\n0.173511 0.836755 0.625000 Mg\n0.755117 0.383129 0.125000 Mg\n0.661256 0.332411 0.625000 Mg\n0.755117 0.871986 0.125000 Mg\n0.661256 0.828845 0.625000 Mg\n0.310311 0.144583 0.317827 Mg\n0.310311 0.144583 0.932173 Mg\n0.310311 0.665729 0.317827 Mg\n0.310311 0.665729 0.932173 Mg\n0.829086 0.164544 0.377197 Mg\n0.829086 0.164544 0.872803 Mg\n0.826326 0.663163 0.373604 Mg\n0.826326 0.663163 0.876396 Mg\n0.146205 0.323102 0.125000 Cu\n0.120030 0.810014 0.125000 B\n",
"nsites": 16,
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"elements": [
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"chemical_system": "B-Cu-Mg",
"density": 2.0466014041259606,
"density_atomic": 0.04756051772612748,
"volume": 336.4134951628242,
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"formula_full": "Mg14 Cu1 B1",
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"formula_anonymous": "ABC14",
"energy": -30.71663308,
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"updated_at": "2021-11-28T01:35:08.877000Z",
"spacegroup": 38
},
{
"id": "mp-1017446",
"created_at": "2022-09-04T14:41:02.702906Z",
"structure_string": "Hf1 Cd1 O3\n1.0\n4.098109 0.000000 0.000000\n0.000000 4.098109 0.000000\n0.000000 0.000000 4.098109\nHf Cd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 8.176531700339828,
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"formula_full": "Hf1 Cd1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "mp-754601",
"created_at": "2022-09-04T14:41:02.847616Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n5.889581 -0.000624 0.000275\n-2.945331 5.101463 -0.000549\n0.000292 -0.000506 10.254401\nLi V Te O\n4 6 2 16\ndirect\n0.333312 0.666685 0.899436 Li\n0.000015 0.000034 0.989909 Li\n0.999985 0.000018 0.489909 Li\n0.666688 0.333374 0.399436 Li\n0.177822 0.821778 0.219400 V\n0.178337 0.356152 0.219389 V\n0.643948 0.822279 0.219369 V\n0.356052 0.178331 0.719369 V\n0.822178 0.643955 0.719400 V\n0.821663 0.177815 0.719389 V\n0.333380 0.666660 0.505558 Te\n0.666620 0.333280 0.005558 Te\n0.160968 0.839963 0.602090 O\n0.021560 0.510911 0.329204 O\n0.333330 0.666611 0.102974 O\n0.999979 0.000101 0.303966 O\n0.000021 0.000124 0.803966 O\n0.160049 0.321074 0.602154 O\n0.489233 0.978435 0.329258 O\n0.489285 0.510716 0.329083 O\n0.321007 0.159866 0.102128 O\n0.678993 0.838858 0.602128 O\n0.510767 0.489201 0.829258 O\n0.510715 0.021431 0.829083 O\n0.666670 0.333281 0.602974 O\n0.839032 0.678995 0.102090 O\n0.978440 0.489350 0.829204 O\n0.839951 0.161025 0.102154 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.552385747840279,
"density_atomic": 0.0908856177645047,
"volume": 308.07954755340154,
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"formula_full": "Li4 V6 Te2 O16",
"formula_reduced": "Li2V3TeO8",
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"spacegroup": 186
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{
"id": "mp-760253",
"created_at": "2022-09-04T14:41:02.888381Z",
"structure_string": "Li12 Mn4 F20\n1.0\n5.788443 0.000000 0.000000\n0.000000 5.788443 0.000000\n0.000000 0.000000 11.247691\nLi Mn F\n12 4 20\ndirect\n0.024300 0.166510 0.320337 Li\n0.082878 0.328806 0.846474 Li\n0.219025 0.443436 0.615756 Li\n0.166510 0.975700 0.070337 Li\n0.328806 0.917122 0.596474 Li\n0.443436 0.780975 0.365756 Li\n0.556564 0.219025 0.865756 Li\n0.671194 0.082878 0.096474 Li\n0.833490 0.024300 0.570337 Li\n0.780975 0.556564 0.115756 Li\n0.917122 0.671194 0.346474 Li\n0.975700 0.833490 0.820337 Li\n0.283283 0.487411 0.141894 Mn\n0.487411 0.716717 0.891894 Mn\n0.512589 0.283283 0.391894 Mn\n0.716717 0.512589 0.641894 Mn\n0.970642 0.248860 0.144984 F\n0.013024 0.767740 0.174496 F\n0.152147 0.579532 0.965579 F\n0.232260 0.013024 0.424496 F\n0.205061 0.491040 0.330551 F\n0.248860 0.029358 0.894984 F\n0.420468 0.152147 0.215579 F\n0.368996 0.442186 0.771369 F\n0.557814 0.368996 0.021369 F\n0.491040 0.794939 0.080551 F\n0.508960 0.205061 0.580551 F\n0.442186 0.631004 0.521369 F\n0.631004 0.557814 0.271369 F\n0.579532 0.847853 0.715579 F\n0.751140 0.970642 0.394984 F\n0.794939 0.508960 0.830551 F\n0.767740 0.986976 0.924496 F\n0.847853 0.420468 0.465579 F\n0.986976 0.232260 0.674496 F\n0.029358 0.751140 0.644984 F\n",
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"volume": 376.8659485767122,
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"formula_full": "Li12 Mn4 F20",
"formula_reduced": "Li3MnF5",
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{
"id": "mp-624307",
"created_at": "2022-09-04T14:41:02.955739Z",
"structure_string": "Cu14 Te8\n1.0\n3.870561 -6.704009 0.000000\n3.870561 6.704009 0.000000\n0.000000 0.000000 7.851253\nCu Te\n14 8\ndirect\n0.333333 0.666667 0.205267 Cu\n0.666667 0.333333 0.971443 Cu\n0.799429 0.200571 0.478933 Cu\n0.799429 0.598858 0.478933 Cu\n0.401142 0.200571 0.478933 Cu\n0.204081 0.795919 0.447234 Cu\n0.204081 0.408162 0.447234 Cu\n0.591838 0.795919 0.447234 Cu\n0.853597 0.146403 0.848496 Cu\n0.853597 0.707193 0.848496 Cu\n0.292807 0.146403 0.848496 Cu\n0.207527 0.792473 0.963637 Cu\n0.207527 0.415054 0.963637 Cu\n0.584946 0.792473 0.963637 Cu\n0.000000 0.000000 0.064520 Te\n0.000000 0.000000 0.546823 Te\n0.518863 0.481137 0.227475 Te\n0.518863 0.037726 0.227475 Te\n0.962274 0.481137 0.227475 Te\n0.493808 0.506192 0.715540 Te\n0.493808 0.987616 0.715540 Te\n0.012384 0.506192 0.715540 Te\n",
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"volume": 407.45295611017156,
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"formula_full": "Cu14 Te8",
"formula_reduced": "Cu7Te4",
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{
"id": "mp-21152",
"created_at": "2022-09-04T14:41:05.354280Z",
"structure_string": "Pu2 Mg1\n1.0\n0.000000 3.654030 3.654030\n3.654030 0.000000 3.654030\n3.654030 3.654030 0.000000\nPu Mg\n2 1\ndirect\n0.250000 0.250000 0.250000 Pu\n0.750000 0.750000 0.750000 Pu\n0.000000 0.000000 0.000000 Mg\n",
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{
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"structure_string": "Li6 V2 Si8 H4 O24\n1.0\n-7.542734 0.000000 0.000000\n-0.108462 -8.249462 0.000000\n0.770132 3.997548 8.156148\nLi V Si H O\n6 2 8 4 24\ndirect\n0.833572 0.264131 0.104821 Li\n0.680437 0.127160 0.390407 Li\n0.659803 0.638196 0.868717 Li\n0.340197 0.361804 0.131283 Li\n0.319563 0.872840 0.609593 Li\n0.166428 0.735869 0.895179 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.889322 0.922748 0.156301 Si\n0.772787 0.698064 0.318035 Si\n0.730634 0.891036 0.688478 Si\n0.600017 0.258629 0.820775 Si\n0.399983 0.741371 0.179225 Si\n0.269366 0.108964 0.311522 Si\n0.227213 0.301936 0.681965 Si\n0.110678 0.077252 0.843699 Si\n0.883930 0.395597 0.625306 H\n0.806186 0.452864 0.490356 H\n0.193814 0.547136 0.509644 H\n0.116070 0.604403 0.374694 H\n0.906386 0.733152 0.997833 O\n0.900171 0.534015 0.218983 O\n0.919057 0.969645 0.797849 O\n0.833583 0.891349 0.317528 O\n0.799320 0.357672 0.526603 O\n0.776575 0.731435 0.509621 O\n0.738854 0.059529 0.142630 O\n0.767808 0.396541 0.871884 O\n0.631819 0.059357 0.660277 O\n0.564955 0.648294 0.241872 O\n0.603335 0.817507 0.779713 O\n0.452176 0.777396 0.026157 O\n0.547824 0.222604 0.973843 O\n0.396665 0.182493 0.220287 O\n0.435045 0.351706 0.758128 O\n0.368181 0.940643 0.339723 O\n0.232192 0.603459 0.128116 O\n0.261146 0.940471 0.857370 O\n0.223425 0.268565 0.490379 O\n0.200680 0.642328 0.473397 O\n0.166417 0.108651 0.682472 O\n0.080943 0.030355 0.202151 O\n0.099829 0.465985 0.781017 O\n0.093614 0.266848 0.002167 O\n",
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"formula_full": "Li6 V2 Si8 H4 O24",
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},
{
"id": "mp-1079414",
"created_at": "2022-09-04T14:41:02.695729Z",
"structure_string": "Er2 Ni4 Sb4\n1.0\n4.371911 0.000000 0.000000\n0.000000 4.371911 0.000000\n0.000000 0.000000 10.115411\nEr Ni Sb\n2 4 4\ndirect\n0.000000 0.500000 0.235771 Er\n0.500000 0.000000 0.764229 Er\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.628832 Ni\n0.500000 0.000000 0.371168 Ni\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.871577 Sb\n0.500000 0.000000 0.128423 Sb\n",
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"elements": [
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],
"chemical_system": "Er-Ni-Sb",
"density": 9.072421337122414,
"density_atomic": 0.05172182517786973,
"volume": 193.34197827726138,
"volume_molar": 11.643326080025304,
"formula_full": "Er2 Ni4 Sb4",
"formula_reduced": "Er(NiSb)2",
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"energy": -54.79950588999999,
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"updated_at": "2021-11-28T01:35:13.935000Z",
"spacegroup": 129
},
{
"id": "mp-705402",
"created_at": "2022-09-04T14:41:02.701063Z",
"structure_string": "Li14 Mn9 P16 O56\n1.0\n9.741454 -0.000626 -4.910391\n-1.502838 9.045086 3.475199\n0.008180 0.003042 13.064883\nLi Mn P O\n14 9 16 56\ndirect\n0.379186 0.548005 0.410315 Li\n0.624009 0.954999 0.087688 Li\n0.375991 0.045001 0.912312 Li\n0.861653 0.064035 0.404304 Li\n0.138347 0.935965 0.595696 Li\n0.499645 0.637043 0.184368 Li\n0.511787 0.137538 0.677908 Li\n0.980908 0.850168 0.109533 Li\n0.488213 0.862462 0.322092 Li\n0.145551 0.431086 0.102084 Li\n0.500355 0.362957 0.815632 Li\n0.854449 0.568914 0.897916 Li\n0.620814 0.451995 0.589685 Li\n0.019092 0.149832 0.890467 Li\n0.787679 0.305324 0.082617 Mn\n0.725150 0.430793 0.289011 Mn\n0.212321 0.694676 0.917383 Mn\n0.741902 0.938334 0.799174 Mn\n0.274850 0.569207 0.710989 Mn\n0.258098 0.061666 0.200826 Mn\n0.211729 0.193721 0.417464 Mn\n0.788271 0.806279 0.582536 Mn\n0.000000 0.500000 0.500000 Mn\n0.698579 0.642260 0.009552 P\n0.301421 0.357740 0.990448 P\n0.055039 0.473358 0.275901 P\n0.056573 0.975493 0.773963 P\n0.206780 0.233914 0.661215 P\n0.297807 0.851205 0.491018 P\n0.944961 0.526643 0.724099 P\n0.533718 0.181485 0.133995 P\n0.538437 0.687928 0.634423 P\n0.793220 0.766086 0.338785 P\n0.943427 0.024507 0.226037 P\n0.791453 0.271541 0.836782 P\n0.466282 0.818515 0.866005 P\n0.461563 0.312072 0.365577 P\n0.702193 0.148795 0.508982 P\n0.208547 0.728459 0.163218 P\n0.004993 0.091491 0.332387 O\n0.547322 0.682414 0.910127 O\n0.902239 0.846007 0.272216 O\n0.275965 0.978236 0.521473 O\n0.693025 0.105454 0.629584 O\n0.993536 0.405254 0.170093 O\n0.201025 0.706227 0.520874 O\n0.956103 0.964812 0.829036 O\n0.545289 0.178363 0.410526 O\n0.715973 0.515638 0.975962 O\n0.908112 0.348571 0.775196 O\n0.091888 0.651429 0.224804 O\n0.311626 0.248281 0.289846 O\n0.724035 0.021764 0.478527 O\n0.806373 0.576193 0.634722 O\n0.306975 0.894546 0.370416 O\n0.687902 0.597334 0.129381 O\n0.452678 0.317586 0.089873 O\n0.047152 0.545629 0.667529 O\n0.193428 0.921501 0.864079 O\n0.839040 0.845831 0.435243 O\n0.195791 0.217491 0.011336 O\n0.469383 0.554105 0.705437 O\n0.466100 0.849899 0.973664 O\n0.316270 0.754012 0.791304 O\n0.454711 0.821637 0.589474 O\n0.097761 0.153993 0.727784 O\n0.353670 0.703343 0.257308 O\n0.462455 0.050067 0.204603 O\n0.646680 0.788880 0.246915 O\n0.178721 0.886102 0.112192 O\n0.284027 0.484362 0.024038 O\n0.537545 0.949933 0.795397 O\n0.312098 0.402666 0.870619 O\n0.819338 0.605835 0.389529 O\n0.952848 0.454371 0.332471 O\n0.683730 0.245988 0.208696 O\n0.460894 0.343270 0.473505 O\n0.821279 0.113898 0.887808 O\n0.180662 0.394165 0.610471 O\n0.006464 0.594746 0.829907 O\n0.806572 0.078499 0.135921 O\n0.193627 0.423807 0.365278 O\n0.353320 0.211120 0.753085 O\n0.995007 0.908509 0.667613 O\n0.166510 0.646940 0.068840 O\n0.688374 0.751719 0.710154 O\n0.533900 0.150101 0.026336 O\n0.833490 0.353060 0.931160 O\n0.043897 0.035188 0.170964 O\n0.530617 0.445895 0.294563 O\n0.798975 0.293773 0.479126 O\n0.539106 0.656730 0.526495 O\n0.160960 0.154169 0.564757 O\n0.646330 0.296657 0.742692 O\n0.804209 0.782509 0.988664 O\n",
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"volume": 1151.4472204049619,
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"formula_full": "Li14 Mn9 P16 O56",
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"updated_at": "2021-11-28T01:34:59.755000Z",
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}
]
}