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{
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{
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{
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"structure_string": "Cr4 P6 O24\n1.0\n8.335713 0.000000 0.000000\n-4.161982 7.226642 0.000000\n-0.014385 -4.779673 7.221489\nCr P O\n4 6 24\ndirect\n0.773784 0.921251 0.434209 Cr\n0.707151 0.062998 0.077145 Cr\n0.292849 0.937002 0.922855 Cr\n0.226216 0.078749 0.565791 Cr\n0.028159 0.775837 0.252274 P\n0.259756 0.790148 0.746427 P\n0.740244 0.209852 0.253573 P\n0.971841 0.224163 0.747726 P\n0.529206 0.497559 0.752121 P\n0.470794 0.502441 0.247879 P\n0.440004 0.672522 0.233523 O\n0.646847 0.646393 0.595222 O\n0.234692 0.262124 0.286077 O\n0.056042 0.107219 0.705505 O\n0.353153 0.353607 0.404778 O\n0.765308 0.737876 0.713923 O\n0.943958 0.892781 0.294495 O\n0.213313 0.925701 0.074596 O\n0.688549 0.419353 0.414293 O\n0.109289 0.809713 0.723033 O\n0.863855 0.737342 0.061678 O\n0.281632 0.871493 0.222420 O\n0.379564 0.967788 0.765975 O\n0.956275 0.447193 0.923187 O\n0.311451 0.580647 0.585707 O\n0.598619 0.944498 0.575931 O\n0.401381 0.055502 0.424069 O\n0.559996 0.327478 0.766477 O\n0.043725 0.552807 0.076813 O\n0.620436 0.032212 0.234025 O\n0.718368 0.128507 0.777580 O\n0.136145 0.262658 0.938322 O\n0.890711 0.190287 0.276967 O\n0.786687 0.074299 0.925404 O\n",
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{
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"structure_string": "Ca8 As8 H8 O40\n1.0\n-6.829073 0.000000 0.000000\n0.000000 0.000000 -7.932736\n0.000000 -16.322874 0.000000\nCa As H O\n8 8 8 40\ndirect\n0.872887 0.682658 0.047594 Ca\n0.627113 0.817342 0.547594 Ca\n0.372887 0.817342 0.952406 Ca\n0.127113 0.682658 0.452406 Ca\n0.127113 0.317342 0.952406 Ca\n0.372887 0.182658 0.452406 Ca\n0.627113 0.182658 0.047594 Ca\n0.872887 0.317342 0.547594 Ca\n0.871574 0.065581 0.386429 As\n0.628426 0.434419 0.886429 As\n0.371574 0.434419 0.613571 As\n0.128426 0.065581 0.113571 As\n0.128426 0.934419 0.613571 As\n0.371574 0.565581 0.113571 As\n0.628426 0.565581 0.386429 As\n0.871574 0.934419 0.886429 As\n0.678618 0.241578 0.313085 H\n0.821382 0.258422 0.813085 H\n0.178618 0.258422 0.686915 H\n0.321382 0.241578 0.186915 H\n0.321382 0.758422 0.686915 H\n0.178618 0.741578 0.186915 H\n0.821382 0.741578 0.313085 H\n0.678618 0.758422 0.813085 H\n0.699381 0.058377 0.464094 O\n0.800619 0.441623 0.964094 O\n0.199381 0.441623 0.535906 O\n0.300619 0.058377 0.035906 O\n0.300619 0.941623 0.535906 O\n0.199381 0.558377 0.035906 O\n0.800619 0.558377 0.464094 O\n0.699381 0.941623 0.964094 O\n0.039120 0.207111 0.425068 O\n0.460881 0.292889 0.925068 O\n0.539119 0.292889 0.574932 O\n0.960881 0.207111 0.074932 O\n0.960881 0.792889 0.574932 O\n0.539119 0.707111 0.074932 O\n0.460881 0.707111 0.425068 O\n0.039120 0.792889 0.925068 O\n0.968979 0.873356 0.364913 O\n0.531021 0.626644 0.864913 O\n0.468979 0.626644 0.635087 O\n0.031021 0.873356 0.135087 O\n0.031021 0.126644 0.635087 O\n0.468979 0.373356 0.135087 O\n0.531021 0.373356 0.364913 O\n0.968979 0.126644 0.864913 O\n0.760368 0.140263 0.296689 O\n0.739632 0.359737 0.796689 O\n0.260368 0.359737 0.703311 O\n0.239632 0.140263 0.203311 O\n0.239632 0.859737 0.703311 O\n0.260368 0.640263 0.203311 O\n0.739632 0.640263 0.296689 O\n0.760368 0.859737 0.796689 O\n0.887934 0.461524 0.159006 O\n0.612066 0.038476 0.659006 O\n0.387934 0.038476 0.840994 O\n0.112066 0.461524 0.340994 O\n0.112066 0.538476 0.840994 O\n0.387934 0.961524 0.340994 O\n0.612066 0.961524 0.159006 O\n0.887934 0.538476 0.659006 O\n",
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{
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"structure_string": "Ba2 Ti4 Fe8 O22\n1.0\n5.178383 2.988569 0.000000\n-5.178383 2.988569 0.000000\n0.000000 0.059536 13.333892\nBa Ti Fe O\n2 4 8 22\ndirect\n0.666217 0.333783 0.750000 Ba\n0.333783 0.666217 0.250000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.667121 0.332879 0.250000 Ti\n0.332879 0.667121 0.750000 Ti\n0.003369 0.001732 0.859163 Fe\n0.996631 0.998268 0.140837 Fe\n0.001732 0.003369 0.359163 Fe\n0.998268 0.996631 0.640837 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.661870 0.323810 0.411736 O\n0.338130 0.676190 0.588264 O\n0.323810 0.661870 0.911736 O\n0.676190 0.338130 0.088264 O\n0.348343 0.174409 0.919960 O\n0.834118 0.651328 0.920092 O\n0.834422 0.183020 0.920052 O\n0.651657 0.825591 0.080040 O\n0.165882 0.348672 0.079908 O\n0.165578 0.816980 0.079948 O\n0.651328 0.834118 0.420092 O\n0.174409 0.348343 0.419960 O\n0.183020 0.834422 0.420052 O\n0.348672 0.165882 0.579908 O\n0.825591 0.651657 0.580040 O\n0.816980 0.165578 0.579948 O\n0.689385 0.845017 0.751633 O\n0.154983 0.310615 0.748367 O\n0.154533 0.845467 0.750000 O\n0.310615 0.154983 0.248367 O\n0.845017 0.689385 0.251633 O\n0.845467 0.154533 0.250000 O\n",
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"formula_reduced": "La3AlO6",
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"updated_at": "2021-11-28T01:34:44.820000Z",
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},
{
"id": "mp-1246675",
"created_at": "2022-09-04T14:39:05.948562Z",
"structure_string": "Ba6 Os6 N10\n1.0\n5.900813 -0.233090 -0.275478\n-0.954017 8.166749 0.054341\n-2.338148 -3.237558 8.912254\nBa Os N\n6 6 10\ndirect\n0.771553 0.422757 0.603485 Ba\n0.228447 0.577243 0.396515 Ba\n0.632677 0.837736 0.902446 Ba\n0.367323 0.162264 0.097554 Ba\n0.710277 0.737790 0.251225 Ba\n0.289723 0.262210 0.748775 Ba\n0.894569 0.343485 0.987047 Os\n0.105431 0.656515 0.012953 Os\n0.622123 0.963586 0.623508 Os\n0.377877 0.036414 0.376492 Os\n0.037266 0.838137 0.690066 Os\n0.962734 0.161863 0.309934 Os\n0.724372 0.153814 0.806737 N\n0.275628 0.846186 0.193263 N\n0.707986 0.734626 0.539349 N\n0.292014 0.265374 0.460651 N\n0.758314 0.517503 0.898133 N\n0.241686 0.482497 0.101867 N\n0.292150 0.894070 0.625304 N\n0.707850 0.105930 0.374696 N\n0.081288 0.792199 0.869160 N\n0.918712 0.207801 0.130840 N\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-N-Os",
"density": 8.275601514565874,
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},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
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"elements": [
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],
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"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
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}
]
}