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{
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"results": [
{
"id": "mp-1029860",
"created_at": "2022-09-04T14:43:02.085572Z",
"structure_string": "Ca10 Ru4 N12\n1.0\n3.236344 5.043517 0.000000\n-3.236344 5.043517 0.000000\n0.000000 2.774290 12.310630\nCa Ru N\n10 4 12\ndirect\n0.373983 0.626017 0.750000 Ca\n0.626017 0.373983 0.250000 Ca\n0.803103 0.322082 0.499639 Ca\n0.677918 0.196897 0.000361 Ca\n0.196897 0.677918 0.500361 Ca\n0.322082 0.803103 0.999639 Ca\n0.048682 0.270115 0.780909 Ca\n0.729885 0.951318 0.719091 Ca\n0.951318 0.729885 0.219091 Ca\n0.270115 0.048682 0.280909 Ca\n0.862055 0.678123 0.941361 Ru\n0.321877 0.137945 0.558639 Ru\n0.137945 0.321877 0.058639 Ru\n0.678123 0.862055 0.441361 Ru\n0.676430 0.608161 0.854040 N\n0.391839 0.323570 0.645960 N\n0.323570 0.391839 0.145960 N\n0.608161 0.676430 0.354040 N\n0.263144 0.326284 0.913136 N\n0.673716 0.736856 0.586864 N\n0.736856 0.673716 0.086864 N\n0.326284 0.263144 0.413136 N\n0.991335 0.916338 0.873832 N\n0.083662 0.008665 0.626168 N\n0.008665 0.083662 0.126168 N\n0.916338 0.991335 0.373832 N\n",
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],
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"formula_full": "Ca10 Ru4 N12",
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},
{
"id": "mp-1079198",
"created_at": "2022-09-04T14:43:02.089937Z",
"structure_string": "Sm1 Cr2 B6\n1.0\n-1.549091 3.264527 4.170301\n1.549091 -3.264527 4.170301\n1.549091 3.264527 -4.170301\nSm Cr B\n1 2 6\ndirect\n0.500000 0.000000 0.500000 Sm\n0.846482 0.846482 0.000000 Cr\n0.153518 0.153518 0.000000 Cr\n0.859144 0.500000 0.359144 B\n0.140856 0.500000 0.640856 B\n0.960265 0.697006 0.263259 B\n0.566252 0.302993 0.263259 B\n0.433748 0.697006 0.736741 B\n0.039735 0.302993 0.736741 B\n",
"nsites": 9,
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"elements": [
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"Cr",
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],
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"density": 6.283652400089143,
"density_atomic": 0.10668857642826486,
"volume": 84.35767259535429,
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"formula_full": "Sm1 Cr2 B6",
"formula_reduced": "Sm(CrB3)2",
"formula_anonymous": "AB2C6",
"energy": -69.07828218,
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"updated_at": "2021-11-28T01:36:02.092000Z",
"spacegroup": 71
},
{
"id": "mp-1222826",
"created_at": "2022-09-04T14:43:07.253295Z",
"structure_string": "Li2 Zr6 Mn1 Cl15\n1.0\n-5.315804 5.315804 5.215301\n5.315804 -5.315804 5.215301\n5.315804 5.315804 -5.215301\nLi Zr Mn Cl\n2 6 1 15\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.764336 0.764336 0.000000 Zr\n0.000000 0.227183 0.227183 Zr\n0.227183 0.000000 0.227183 Zr\n0.235664 0.235664 0.000000 Zr\n0.000000 0.772817 0.772817 Zr\n0.772817 0.000000 0.772817 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.241567 0.241567 0.483134 Cl\n0.001223 0.754719 0.246504 Cl\n0.754719 0.001223 0.246504 Cl\n0.241567 0.758433 0.000000 Cl\n0.491784 0.245281 0.246504 Cl\n0.245281 0.998777 0.753496 Cl\n0.758433 0.241567 0.000000 Cl\n0.998777 0.245281 0.753496 Cl\n0.245281 0.491784 0.246504 Cl\n0.758433 0.758433 0.516866 Cl\n0.508216 0.754719 0.753496 Cl\n0.754719 0.508216 0.753496 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Zr",
"Mn",
"Cl"
],
"chemical_system": "Cl-Li-Mn-Zr",
"density": 3.2336886514591026,
"density_atomic": 0.04071307942488,
"volume": 589.4911497491261,
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"formula_full": "Li2 Zr6 Mn1 Cl15",
"formula_reduced": "Li2Zr6MnCl15",
"formula_anonymous": "AB2C6D15",
"energy": -140.28596071,
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"updated_at": "2021-11-28T01:36:08.316000Z",
"spacegroup": 139
},
{
"id": "mp-973694",
"created_at": "2022-09-04T14:43:07.242213Z",
"structure_string": "H16 Pd2 C4 N2 Cl6\n1.0\n6.669465 3.974003 0.000000\n-6.669465 3.974003 0.000000\n0.000000 0.049149 7.234277\nH Pd C N Cl\n16 2 4 2 6\ndirect\n0.561215 0.088764 0.832884 H\n0.500407 0.223225 0.999636 H\n0.717403 0.248669 0.538404 H\n0.751331 0.282597 0.961596 H\n0.490997 0.330160 0.689761 H\n0.911236 0.438785 0.667116 H\n0.330160 0.490997 0.189761 H\n0.223225 0.500407 0.499636 H\n0.776775 0.499593 0.500364 H\n0.669840 0.509003 0.810239 H\n0.088764 0.561215 0.332884 H\n0.509003 0.669840 0.310239 H\n0.248669 0.717403 0.038404 H\n0.282597 0.751331 0.461596 H\n0.499593 0.776775 0.000364 H\n0.438785 0.911236 0.167116 H\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.608442 0.231362 0.896972 C\n0.768638 0.391558 0.603028 C\n0.231362 0.608442 0.396972 C\n0.391558 0.768638 0.103028 C\n0.626477 0.373523 0.750000 N\n0.373523 0.626477 0.250000 N\n0.890146 0.109854 0.250000 Cl\n0.322777 0.179340 0.395079 Cl\n0.179340 0.322777 0.895079 Cl\n0.820660 0.677223 0.104921 Cl\n0.677223 0.820660 0.604921 Cl\n0.109854 0.890146 0.750000 Cl\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"Pd",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd",
"density": 2.24190672146249,
"density_atomic": 0.0782306496509892,
"volume": 383.48141212988963,
"volume_molar": 7.6979301422992235,
"formula_full": "H16 Pd2 C4 N2 Cl6",
"formula_reduced": "H8PdC2NCl3",
"formula_anonymous": "ABC2D3E8",
"energy": -144.70888217,
"energy_per_atom": -4.823629405666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:58.462000Z",
"spacegroup": 15
},
{
"id": "mp-13688",
"created_at": "2022-09-04T14:43:02.120746Z",
"structure_string": "Ge8 Mo4\n1.0\n3.485781 0.000000 0.000000\n0.000000 6.404467 0.000000\n0.000000 0.000000 8.646680\nGe Mo\n8 4\ndirect\n0.250000 0.939082 0.367194 Ge\n0.750000 0.060918 0.632806 Ge\n0.250000 0.439082 0.132806 Ge\n0.750000 0.560918 0.867194 Ge\n0.750000 0.636000 0.459148 Ge\n0.250000 0.364000 0.540852 Ge\n0.750000 0.136000 0.040852 Ge\n0.250000 0.864000 0.959148 Ge\n0.250000 0.249477 0.828833 Mo\n0.750000 0.750523 0.171167 Mo\n0.250000 0.749477 0.671167 Mo\n0.750000 0.250523 0.328833 Mo\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ge",
"Mo"
],
"chemical_system": "Ge-Mo",
"density": 8.300226134485262,
"density_atomic": 0.062165405197298816,
"volume": 193.03340759888457,
"volume_molar": 9.687286266191139,
"formula_full": "Ge8 Mo4",
"formula_reduced": "Ge2Mo",
"formula_anonymous": "AB2",
"energy": -82.36128573,
"energy_per_atom": -6.8634404775,
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"updated_at": "2021-11-28T01:36:00.911000Z",
"spacegroup": 62
},
{
"id": "mp-1193281",
"created_at": "2022-09-04T14:43:02.127420Z",
"structure_string": "Sc6 Ga16 Ir7\n1.0\n0.000000 6.250207 6.250207\n6.250207 0.000000 6.250207\n6.250207 6.250207 0.000000\nSc Ga Ir\n6 16 7\ndirect\n0.712306 0.712306 0.287694 Sc\n0.287694 0.712306 0.287694 Sc\n0.712306 0.287694 0.287694 Sc\n0.287694 0.287694 0.712306 Sc\n0.712306 0.287694 0.712306 Sc\n0.287694 0.712306 0.712306 Sc\n0.877884 0.877884 0.366348 Ga\n0.877884 0.366348 0.877884 Ga\n0.366348 0.877884 0.877884 Ga\n0.877884 0.877884 0.877884 Ga\n0.122116 0.122116 0.633652 Ga\n0.122116 0.633652 0.122116 Ga\n0.633652 0.122116 0.122116 Ga\n0.122116 0.122116 0.122116 Ga\n0.657781 0.657781 0.026657 Ga\n0.657781 0.026657 0.657781 Ga\n0.026657 0.657781 0.657781 Ga\n0.657781 0.657781 0.657781 Ga\n0.342219 0.342219 0.973343 Ga\n0.342219 0.973343 0.342219 Ga\n0.973343 0.342219 0.342219 Ga\n0.342219 0.342219 0.342219 Ga\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 29,
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"elements": [
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],
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"density": 9.28601470356849,
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"volume": 488.3297672318551,
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"formula_full": "Sc6 Ga16 Ir7",
"formula_reduced": "Sc6Ga16Ir7",
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"energy": -166.94403775,
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"updated_at": "2021-11-28T01:36:02.930000Z",
"spacegroup": 225
},
{
"id": "mp-1074199",
"created_at": "2022-09-04T14:43:02.164856Z",
"structure_string": "Mg8 Si14\n1.0\n4.341298 0.000000 0.000000\n0.348939 6.925675 0.000000\n1.503330 0.540904 13.918135\nMg Si\n8 14\ndirect\n0.991595 0.971608 0.081950 Mg\n0.844806 0.675716 0.484596 Mg\n0.261975 0.827788 0.632757 Mg\n0.413155 0.497971 0.343461 Mg\n0.965138 0.509867 0.157325 Mg\n0.278691 0.089914 0.809974 Mg\n0.339372 0.353539 0.578146 Mg\n0.368126 0.995667 0.411478 Mg\n0.489041 0.683979 0.046409 Si\n0.529178 0.333771 0.040735 Si\n0.052478 0.299050 0.957940 Si\n0.135335 0.629230 0.919480 Si\n0.890959 0.302730 0.431612 Si\n0.797439 0.045868 0.547807 Si\n0.515936 0.708869 0.793493 Si\n0.455516 0.178900 0.197920 Si\n0.940322 0.805740 0.296554 Si\n0.742999 0.873039 0.914563 Si\n0.796370 0.537400 0.667514 Si\n0.462670 0.816750 0.204648 Si\n0.924594 0.162776 0.278278 Si\n0.800585 0.196159 0.699771 Si\n",
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"elements": [
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"volume": 418.4684789725242,
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"formula_full": "Mg8 Si14",
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{
"id": "mp-1189051",
"created_at": "2022-09-04T14:43:02.083159Z",
"structure_string": "Ho6 Ga2 S12\n1.0\n5.330268 -6.641801 0.000000\n5.330268 6.641801 0.000000\n0.000000 0.000000 6.461536\nHo Ga S\n6 2 12\ndirect\n0.284750 0.084945 0.222876 Ho\n0.915055 0.715250 0.222876 Ho\n0.715250 0.915055 0.722876 Ho\n0.084945 0.284750 0.722876 Ho\n0.401632 0.598368 0.143326 Ho\n0.598368 0.401632 0.643326 Ho\n0.201731 0.798269 0.760407 Ga\n0.798269 0.201731 0.260407 Ga\n0.566518 0.101681 0.442922 S\n0.898319 0.433482 0.442922 S\n0.433482 0.898319 0.942922 S\n0.101681 0.566518 0.942922 S\n0.635696 0.689252 0.432995 S\n0.310748 0.364304 0.432995 S\n0.364304 0.310748 0.932995 S\n0.689253 0.635696 0.932995 S\n0.217643 0.782357 0.408415 S\n0.782357 0.217643 0.908415 S\n0.959506 0.040494 0.405265 S\n0.040494 0.959506 0.905265 S\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.494386443110165,
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"volume": 457.51008170178056,
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"formula_full": "Ho6 Ga2 S12",
"formula_reduced": "Ho3GaS6",
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"spacegroup": 36
},
{
"id": "mp-690785",
"created_at": "2022-09-04T14:43:02.086819Z",
"structure_string": "Na2 H6 Pt1\n1.0\n0.000000 3.686008 3.686008\n3.686008 0.000000 3.686008\n3.686008 3.686008 0.000000\nNa H Pt\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.776184 0.776184 0.223816 H\n0.223816 0.776184 0.223816 H\n0.776184 0.223816 0.223816 H\n0.223816 0.223816 0.776184 H\n0.776184 0.223816 0.776184 H\n0.223816 0.776184 0.776184 H\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.096780290205595,
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"volume": 100.16103787002343,
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"formula_full": "Na2 H6 Pt1",
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"energy": -32.19604754,
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"spacegroup": 225
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{
"id": "mp-1445089",
"created_at": "2022-09-04T14:43:02.090415Z",
"structure_string": "Mo4 O12\n1.0\n5.400018 0.000000 0.000000\n0.202640 5.436565 0.000000\n0.121509 0.060243 7.795478\nMo O\n4 12\ndirect\n0.477272 0.989558 0.975290 Mo\n0.967820 0.481310 0.985043 Mo\n0.978675 0.486779 0.474951 Mo\n0.461756 0.996633 0.485308 Mo\n0.288042 0.286843 0.539189 O\n0.788725 0.226910 0.473399 O\n0.232565 0.781564 0.974538 O\n0.735313 0.730188 0.037872 O\n0.736151 0.731444 0.482249 O\n0.228509 0.782709 0.532421 O\n0.786375 0.222469 0.033676 O\n0.290110 0.282014 0.981438 O\n0.948777 0.493329 0.758328 O\n0.447721 0.009030 0.258388 O\n0.066552 0.506840 0.253929 O\n0.565641 0.992377 0.753977 O\n",
"nsites": 16,
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"elements": [
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"volume": 228.85612625778938,
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"formula_full": "Mo4 O12",
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{
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],
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"formula_full": "Tl12 Si4 O14",
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"updated_at": "2021-11-28T01:36:03.704000Z",
"spacegroup": 147
},
{
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"structure_string": "K16 P8 H24 O40\n1.0\n10.201050 0.000000 0.000000\n0.000000 9.836606 0.000000\n0.000000 3.593924 11.492792\nK P H O\n16 8 24 40\ndirect\n0.686536 0.859051 0.511409 K\n0.610588 0.649924 0.856596 K\n0.082106 0.751431 0.601544 K\n0.813464 0.859051 0.011409 K\n0.944375 0.485165 0.866393 K\n0.889412 0.649924 0.356596 K\n0.417894 0.751431 0.101544 K\n0.444375 0.514835 0.633607 K\n0.555625 0.485165 0.366393 K\n0.582107 0.248569 0.898456 K\n0.110588 0.350076 0.643404 K\n0.055625 0.514835 0.133607 K\n0.186536 0.140949 0.988591 K\n0.917894 0.248569 0.398456 K\n0.389412 0.350076 0.143404 K\n0.313464 0.140949 0.488591 K\n0.189693 0.811417 0.864502 P\n0.310307 0.811417 0.364502 P\n0.272680 0.514027 0.873258 P\n0.772680 0.485973 0.626742 P\n0.227320 0.514027 0.373258 P\n0.727320 0.485973 0.126742 P\n0.689693 0.188583 0.635498 P\n0.810307 0.188583 0.135498 P\n0.615347 0.989793 0.843285 H\n0.469440 0.942849 0.878775 H\n0.809494 0.924307 0.736201 H\n0.884653 0.989793 0.343285 H\n0.919238 0.808408 0.793602 H\n0.030560 0.942849 0.378775 H\n0.375939 0.844836 0.692697 H\n0.413255 0.838010 0.571771 H\n0.690506 0.924307 0.236201 H\n0.580762 0.808408 0.293602 H\n0.124061 0.844836 0.192697 H\n0.086745 0.838010 0.071771 H\n0.913255 0.161990 0.928229 H\n0.875939 0.155164 0.807303 H\n0.419238 0.191592 0.706398 H\n0.309494 0.075693 0.763799 H\n0.586745 0.161990 0.428229 H\n0.624061 0.155164 0.307303 H\n0.969440 0.057151 0.621225 H\n0.080762 0.191592 0.206398 H\n0.115347 0.010207 0.656715 H\n0.190506 0.075693 0.263799 H\n0.530560 0.057151 0.121225 H\n0.384653 0.010207 0.156715 H\n0.560000 0.919305 0.903231 O\n0.226910 0.889600 0.952364 O\n0.225109 0.899462 0.737905 O\n0.837499 0.826009 0.744174 O\n0.048143 0.755749 0.877204 O\n0.453868 0.826476 0.648706 O\n0.940000 0.919305 0.403231 O\n0.273090 0.889600 0.452364 O\n0.289236 0.673719 0.896367 O\n0.274891 0.899462 0.237905 O\n0.662501 0.826009 0.244174 O\n0.451857 0.755749 0.377204 O\n0.046132 0.826476 0.148706 O\n0.208052 0.537785 0.754384 O\n0.210764 0.673719 0.396367 O\n0.189351 0.424473 0.974872 O\n0.414806 0.462089 0.879281 O\n0.914806 0.537911 0.620719 O\n0.689351 0.575527 0.525128 O\n0.708052 0.462215 0.745616 O\n0.291948 0.537785 0.254384 O\n0.310649 0.424473 0.474872 O\n0.085194 0.462089 0.379281 O\n0.585194 0.537911 0.120719 O\n0.810649 0.575527 0.025128 O\n0.789236 0.326281 0.603633 O\n0.791948 0.462215 0.245616 O\n0.953868 0.173524 0.851294 O\n0.548143 0.244251 0.622796 O\n0.337499 0.173991 0.755826 O\n0.725109 0.100538 0.762095 O\n0.710764 0.326281 0.103633 O\n0.726910 0.110400 0.547636 O\n0.060000 0.080695 0.596769 O\n0.546132 0.173524 0.351294 O\n0.951857 0.244251 0.122796 O\n0.162501 0.173991 0.255826 O\n0.774891 0.100538 0.262095 O\n0.773090 0.110400 0.047636 O\n0.440000 0.080695 0.096769 O\n",
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"elements": [
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"H",
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],
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"formula_full": "K16 P8 H24 O40",
"formula_reduced": "K2PH3O5",
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"updated_at": "2021-11-28T01:36:03.029000Z",
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}
]
}