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{
"id": "mp-1096408",
"created_at": "2022-09-04T14:40:04.972645Z",
"structure_string": "Li2 Mg1 Ga1\n1.0\n-5.654088 5.769143 7.853717\n5.654088 -5.769143 7.853717\n5.654088 5.769143 -7.853717\nLi Mg Ga\n2 1 1\ndirect\n0.262825 0.000000 0.262825 Li\n0.737175 0.000000 0.737175 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Ga\n",
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{
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"nsites": 29,
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"elements": [
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],
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"volume": 436.4598922905797,
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"formula_full": "Zr6 Al16 Co7",
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"formula_anonymous": "A6B7C16",
"energy": -177.66685414,
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"updated_at": "2021-11-28T01:34:48.092000Z",
"spacegroup": 225
},
{
"id": "mp-11814",
"created_at": "2022-09-04T14:40:04.997747Z",
"structure_string": "Rb2 Au3\n1.0\n-2.522883 2.796865 5.403899\n2.522883 -2.796865 5.403899\n2.522883 2.796865 -5.403899\nRb Au\n2 3\ndirect\n0.696167 0.196167 0.500000 Rb\n0.303833 0.803833 0.500000 Rb\n0.253632 0.500000 0.753632 Au\n0.000000 0.000000 0.000000 Au\n0.746368 0.500000 0.246368 Au\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.294197342039114,
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"volume": 152.52317221544337,
"volume_molar": 18.37032024486242,
"formula_full": "Rb2 Au3",
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"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:34:45.767000Z",
"spacegroup": 71
},
{
"id": "mp-867894",
"created_at": "2022-09-04T14:40:05.032164Z",
"structure_string": "Sm2 Mg1 Al1\n1.0\n0.000000 3.751820 3.751820\n3.751820 0.000000 3.751820\n3.751820 3.751820 0.000000\nSm Mg Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
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"elements": [
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"Mg",
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"density": 5.534059827834873,
"density_atomic": 0.037870759334809725,
"volume": 105.62238704105712,
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"formula_full": "Sm2 Mg1 Al1",
"formula_reduced": "Sm2MgAl",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-1027174",
"created_at": "2022-09-04T14:40:05.036011Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.654336 -2.865394 0.000000\n1.654336 2.865394 0.000000\n0.000000 0.000000 40.361901\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.666667 0.333333 0.423071 Te\n0.666667 0.333333 0.518387 Te\n0.333333 0.666667 0.093726 Mo\n0.333333 0.666667 0.470714 W\n0.666667 0.333333 0.280013 W\n0.666667 0.333333 0.658462 W\n0.333333 0.666667 0.321788 Se\n0.333333 0.666667 0.238218 Se\n0.333333 0.666667 0.696421 S\n0.666667 0.333333 0.055891 S\n0.666667 0.333333 0.131581 S\n0.333333 0.666667 0.620475 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.1589679558033374,
"density_atomic": 0.03135967620562592,
"volume": 382.6570121871093,
"volume_molar": 19.203453251598397,
"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
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"updated_at": "2021-11-28T01:34:51.508000Z",
"spacegroup": 156
},
{
"id": "mp-1224653",
"created_at": "2022-09-04T14:40:04.972957Z",
"structure_string": "Gd1 Ta4 O12\n1.0\n3.949866 -3.953356 0.000000\n3.949866 3.953356 0.000000\n0.000000 0.000000 7.943006\nGd Ta O\n1 4 12\ndirect\n0.713474 0.286526 0.000000 Gd\n0.747609 0.757903 0.257253 Ta\n0.242097 0.252391 0.257253 Ta\n0.747609 0.757903 0.742747 Ta\n0.242097 0.252391 0.742747 Ta\n0.998167 0.001833 0.236193 O\n0.998167 0.001833 0.763807 O\n0.513966 0.011078 0.228345 O\n0.988922 0.486034 0.771655 O\n0.513966 0.011078 0.771655 O\n0.988922 0.486034 0.228345 O\n0.752126 0.729733 0.000000 O\n0.270267 0.247874 0.000000 O\n0.740491 0.739455 0.500000 O\n0.260545 0.259509 0.500000 O\n0.513237 0.486763 0.226467 O\n0.513237 0.486763 0.773533 O\n",
"nsites": 17,
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"elements": [
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"Ta",
"O"
],
"chemical_system": "Gd-O-Ta",
"density": 7.182895318306505,
"density_atomic": 0.06853079160266742,
"volume": 248.06367477211964,
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"formula_full": "Gd1 Ta4 O12",
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"formula_anonymous": "AB4C12",
"energy": -177.22420095,
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"spacegroup": 38
},
{
"id": "mp-1180419",
"created_at": "2022-09-04T14:40:04.978534Z",
"structure_string": "Na8 Ag8 I16 O24\n1.0\n7.571777 0.000000 0.000000\n0.000000 9.710635 0.000000\n0.000000 0.000000 20.533888\nNa Ag I O\n8 8 16 24\ndirect\n0.662512 0.178817 0.611135 Na\n0.162512 0.821183 0.888865 Na\n0.337488 0.321183 0.111135 Na\n0.837488 0.678817 0.388865 Na\n0.337488 0.821183 0.388865 Na\n0.837488 0.178817 0.111135 Na\n0.662512 0.678817 0.888865 Na\n0.162512 0.321183 0.611135 Na\n0.474188 0.132817 0.757118 Ag\n0.974188 0.867183 0.742882 Ag\n0.525812 0.367183 0.257118 Ag\n0.025812 0.632817 0.242882 Ag\n0.525812 0.867183 0.242882 Ag\n0.025812 0.132817 0.257118 Ag\n0.474188 0.632817 0.742882 Ag\n0.974188 0.367183 0.757118 Ag\n0.616170 0.391028 0.801253 I\n0.116170 0.608972 0.698747 I\n0.383830 0.108972 0.301253 I\n0.883830 0.891028 0.198747 I\n0.383830 0.608972 0.198747 I\n0.883830 0.391028 0.301253 I\n0.616170 0.891028 0.698747 I\n0.116170 0.108972 0.801253 I\n0.605455 0.007681 0.878711 I\n0.105455 0.992319 0.621289 I\n0.394545 0.492319 0.378711 I\n0.894545 0.507681 0.121289 I\n0.394545 0.992319 0.121289 I\n0.894545 0.007681 0.378711 I\n0.605455 0.507681 0.621289 I\n0.105455 0.492319 0.878711 I\n0.929080 0.318827 0.487942 O\n0.429080 0.681173 0.012058 O\n0.070920 0.181173 0.987942 O\n0.570920 0.818827 0.512058 O\n0.070920 0.681173 0.512058 O\n0.570920 0.318827 0.987942 O\n0.929080 0.818827 0.012058 O\n0.429080 0.181173 0.487942 O\n0.636035 0.918428 0.541118 O\n0.136035 0.081572 0.958882 O\n0.363965 0.581572 0.041118 O\n0.863965 0.418428 0.458882 O\n0.363965 0.081572 0.458882 O\n0.863965 0.918428 0.041118 O\n0.636035 0.418428 0.958882 O\n0.136035 0.581572 0.541118 O\n0.891113 0.297300 0.661475 O\n0.391113 0.702700 0.838525 O\n0.108887 0.202700 0.161475 O\n0.608887 0.797300 0.338525 O\n0.108887 0.702700 0.338525 O\n0.608887 0.297300 0.161475 O\n0.891113 0.797300 0.838525 O\n0.391113 0.202700 0.661475 O\n",
"nsites": 56,
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"volume": 1509.7903112781153,
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"formula_full": "Na8 Ag8 I16 O24",
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"spacegroup": 61
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{
"id": "mp-1104303",
"created_at": "2022-09-04T14:40:04.980273Z",
"structure_string": "La9 Ir6\n1.0\n6.292974 -4.489513 0.000000\n6.292974 4.489513 0.000000\n3.090080 0.000000 7.085807\nLa Ir\n9 6\ndirect\n0.000000 0.000000 0.000000 La\n0.798459 0.798459 0.798459 La\n0.201541 0.201541 0.201541 La\n0.163027 0.391467 0.668401 La\n0.668401 0.163027 0.391467 La\n0.391467 0.668401 0.163027 La\n0.836973 0.608533 0.331599 La\n0.331599 0.836973 0.608533 La\n0.608533 0.331599 0.836973 La\n0.959391 0.162044 0.588467 Ir\n0.588467 0.959391 0.162044 Ir\n0.162044 0.588467 0.959391 Ir\n0.040609 0.837956 0.411533 Ir\n0.411533 0.040609 0.837956 Ir\n0.837956 0.411533 0.040609 Ir\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Ir-La",
"density": 9.968043530353047,
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"volume": 400.3819455573213,
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"formula_full": "La9 Ir6",
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{
"id": "mp-1097326",
"created_at": "2022-09-04T14:40:04.980675Z",
"structure_string": "Mg1 Sc1 In2\n1.0\n-5.750991 6.057484 8.526908\n5.750991 -6.057484 8.526908\n5.750991 6.057484 -8.526908\nMg Sc In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Sc\n0.000000 0.249159 0.249159 In\n0.000000 0.750841 0.750841 In\n",
"nsites": 4,
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"elements": [
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"density": 0.4177187728491467,
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"volume": 1188.191748905058,
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"formula_full": "Mg1 Sc1 In2",
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{
"id": "mp-1365814",
"created_at": "2022-09-04T14:40:05.010632Z",
"structure_string": "Li8 Mn4 H32 S8 O48\n1.0\n-9.282660 0.000000 0.000000\n4.629424 10.905135 0.000000\n-0.003638 -6.401671 -10.767179\nLi Mn H S O\n8 4 32 8 48\ndirect\n0.239248 0.555863 0.692106 Li\n0.641802 0.605658 0.667462 Li\n0.366914 0.893873 0.839008 Li\n0.991572 0.942150 0.809416 Li\n0.008428 0.057850 0.190584 Li\n0.633086 0.106127 0.160992 Li\n0.358198 0.394342 0.332538 Li\n0.760752 0.444137 0.307894 Li\n0.500000 0.500000 0.000000 Mn\n0.748268 0.251209 0.748080 Mn\n0.000000 0.000000 0.500000 Mn\n0.251732 0.748791 0.251920 Mn\n0.237226 0.290204 0.961192 H\n0.530003 0.311290 0.946362 H\n0.922320 0.324015 0.955488 H\n0.056686 0.208896 0.824492 H\n0.475447 0.205475 0.826511 H\n0.813467 0.632142 0.995212 H\n0.302548 0.624746 0.990184 H\n0.888480 0.455634 0.833939 H\n0.594426 0.044102 0.663252 H\n0.688556 0.874544 0.508390 H\n0.015379 0.793327 0.458906 H\n0.189491 0.866905 0.504510 H\n0.727986 0.810332 0.443852 H\n0.362544 0.822992 0.456551 H\n0.975920 0.708093 0.324306 H\n0.558822 0.708255 0.326044 H\n0.441178 0.291745 0.673956 H\n0.024080 0.291907 0.675694 H\n0.637456 0.177008 0.543449 H\n0.272014 0.189668 0.556148 H\n0.810509 0.133095 0.495490 H\n0.984621 0.206673 0.541094 H\n0.311444 0.125456 0.491610 H\n0.405574 0.955898 0.336748 H\n0.111520 0.544366 0.166061 H\n0.697452 0.375254 0.009816 H\n0.186533 0.367858 0.004788 H\n0.524553 0.794525 0.173489 H\n0.943314 0.791104 0.175508 H\n0.077680 0.675985 0.044512 H\n0.469997 0.688710 0.053638 H\n0.762774 0.709796 0.038808 H\n0.280630 0.055066 0.981178 S\n0.007909 0.736530 0.795564 S\n0.476330 0.762144 0.703897 S\n0.758640 0.556001 0.478917 S\n0.241360 0.443999 0.521083 S\n0.523670 0.237856 0.296103 S\n0.992091 0.263470 0.204436 S\n0.719370 0.944934 0.018822 S\n0.179768 0.136988 0.964965 O\n0.452648 0.137471 0.982685 O\n0.253919 0.382326 0.953698 O\n0.601240 0.398603 0.948224 O\n0.855140 0.357797 0.871014 O\n0.981472 0.252970 0.749517 O\n0.517927 0.247194 0.751389 O\n0.957673 0.733953 0.898239 O\n0.438435 0.626542 0.804691 O\n0.175465 0.723280 0.840342 O\n0.894056 0.631933 0.749828 O\n0.767403 0.439629 0.597096 O\n0.330843 0.485216 0.626584 O\n0.218494 0.012431 0.874007 O\n0.730081 0.062920 0.901471 O\n0.512647 0.868080 0.747811 O\n0.610917 0.773762 0.658849 O\n0.006059 0.872595 0.696293 O\n0.325075 0.762570 0.602368 O\n0.925321 0.639235 0.463812 O\n0.669494 0.636554 0.482029 O\n0.084661 0.884636 0.452495 O\n0.749417 0.897373 0.447863 O\n0.622013 0.141968 0.626024 O\n0.377987 0.858032 0.373976 O\n0.250583 0.102627 0.552137 O\n0.915339 0.115364 0.547505 O\n0.018528 0.747030 0.250483 O\n0.482073 0.752806 0.248611 O\n0.330506 0.363446 0.517971 O\n0.074679 0.360765 0.536188 O\n0.674925 0.237430 0.397632 O\n0.993941 0.127405 0.303707 O\n0.389083 0.226238 0.341151 O\n0.487353 0.131920 0.252189 O\n0.269919 0.937080 0.098529 O\n0.781506 0.987569 0.125993 O\n0.669157 0.514784 0.373416 O\n0.232597 0.560371 0.402904 O\n0.105944 0.368067 0.250172 O\n0.824535 0.276720 0.159658 O\n0.561565 0.373458 0.195309 O\n0.042327 0.266047 0.101761 O\n0.144860 0.642203 0.128986 O\n0.398760 0.601397 0.051776 O\n0.746081 0.617674 0.046302 O\n0.547352 0.862529 0.017315 O\n0.820232 0.863012 0.035035 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
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"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Li-Mn-O-S",
"density": 2.029346469788274,
"density_atomic": 0.09174757137222733,
"volume": 1089.9471070933519,
"volume_molar": 6.563814899870959,
"formula_full": "Li8 Mn4 H32 S8 O48",
"formula_reduced": "Li2MnH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -318.53501571,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:47.861000Z",
"spacegroup": 2
},
{
"id": "mp-556896",
"created_at": "2022-09-04T14:40:05.012607Z",
"structure_string": "Ba8 Ag2 Au2 O12\n1.0\n2.949934 -6.704229 0.000000\n2.949934 6.704229 0.000000\n0.000000 0.000000 11.631725\nBa Ag Au O\n8 2 2 12\ndirect\n0.212834 0.921375 0.750000 Ba\n0.646250 0.353750 0.500000 Ba\n0.787166 0.078625 0.250000 Ba\n0.921375 0.212834 0.750000 Ba\n0.078625 0.787166 0.250000 Ba\n0.353750 0.646250 0.000000 Ba\n0.353750 0.646250 0.500000 Ba\n0.646250 0.353750 0.000000 Ba\n0.403107 0.403107 0.250000 Ag\n0.596893 0.596893 0.750000 Ag\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.239320 0.559348 0.250000 O\n0.154680 0.845320 0.500000 O\n0.559348 0.239320 0.250000 O\n0.729608 0.729608 0.391000 O\n0.154680 0.845320 0.000000 O\n0.845320 0.154680 0.000000 O\n0.440652 0.760680 0.750000 O\n0.760680 0.440652 0.750000 O\n0.729608 0.729608 0.109000 O\n0.845320 0.154680 0.500000 O\n0.270392 0.270392 0.609000 O\n0.270392 0.270392 0.891000 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.858530176231175,
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"volume": 460.0820199929029,
"volume_molar": 11.544494523093313,
"formula_full": "Ba8 Ag2 Au2 O12",
"formula_reduced": "Ba4AgAuO6",
"formula_anonymous": "ABC4D6",
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},
{
"id": "mp-776625",
"created_at": "2022-09-04T14:40:05.022933Z",
"structure_string": "Li6 Ti4 P6 O24\n1.0\n8.476411 0.000000 0.000000\n4.235053 7.367359 0.000000\n4.220321 2.430287 7.691206\nLi Ti P O\n6 4 6 24\ndirect\n0.244044 0.569281 0.355026 Li\n0.330492 0.071868 0.862865 Li\n0.076390 0.733067 0.864507 Li\n0.924516 0.268695 0.139500 Li\n0.669859 0.923302 0.138873 Li\n0.732817 0.331547 0.859418 Li\n0.144347 0.143383 0.563078 Ti\n0.346280 0.350826 0.957138 Ti\n0.645111 0.654543 0.043596 Ti\n0.846557 0.856273 0.438712 Ti\n0.044146 0.456655 0.750041 P\n0.542085 0.251499 0.250434 P\n0.250130 0.957398 0.251919 P\n0.747708 0.042966 0.750074 P\n0.460580 0.748363 0.749290 P\n0.957029 0.539908 0.249613 P\n0.205548 0.150233 0.100255 O\n0.151415 0.532428 0.099102 O\n0.017736 0.604956 0.574922 O\n0.143729 0.252573 0.732465 O\n0.126910 0.853498 0.278963 O\n0.541425 0.208104 0.099868 O\n0.385377 0.207465 0.417568 O\n0.164731 0.495834 0.806819 O\n0.504976 0.466894 0.198457 O\n0.200652 0.997358 0.417679 O\n0.747373 0.128738 0.266590 O\n0.465752 0.835148 0.195057 O\n0.531548 0.166496 0.808980 O\n0.256149 0.870801 0.731519 O\n0.799983 0.004189 0.582438 O\n0.496296 0.533403 0.807779 O\n0.831527 0.506416 0.192155 O\n0.613538 0.799303 0.577566 O\n0.472688 0.797629 0.889578 O\n0.870527 0.142843 0.731707 O\n0.857748 0.744563 0.267074 O\n0.996654 0.389771 0.417354 O\n0.847173 0.461784 0.896640 O\n0.790451 0.849001 0.901381 O\n",
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"elements": [
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],
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"volume": 480.3062996671614,
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"formula_full": "Li6 Ti4 P6 O24",
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"updated_at": "2021-11-28T01:34:49.400000Z",
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}
]
}