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{
"id": "jvasp-89294",
"created_at": "2022-09-04T14:36:12.149208Z",
"updated_at": "2022-09-04T14:36:12.149232Z",
"structure_string": "Ce2 Fe12 P7\n1.0\n8.991304 -0.000000 -0.000000\n-4.495652 7.786698 0.000000\n0.000000 0.000000 3.661468\nCe Fe P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Ce\n0.429407 0.062273 0.000000 Fe\n0.901010 0.116524 0.500000 Fe\n0.215514 0.098990 0.500000 Fe\n0.564884 0.946147 0.500000 Fe\n0.053853 0.618736 0.500000 Fe\n0.883476 0.784487 0.500000 Fe\n0.727900 0.878216 0.000000 Fe\n0.121784 0.849684 0.000000 Fe\n0.150316 0.272100 0.000000 Fe\n0.937727 0.367135 0.000000 Fe\n0.632865 0.570593 0.000000 Fe\n0.381264 0.435117 0.500000 Fe\n0.604815 0.708725 0.500000 P\n0.405214 0.300657 0.000000 P\n0.895443 0.594786 0.000000 P\n0.699343 0.104557 0.000000 P\n0.103910 0.395185 0.500000 P\n0.291275 0.896090 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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{
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"created_at": "2022-09-04T14:37:59.205382Z",
"updated_at": "2022-09-04T14:37:59.205403Z",
"structure_string": "Rb2 Na1 Cr1 Cl6\n1.0\n6.175113 -0.000000 3.565203\n2.058371 5.821953 3.565203\n-0.000000 -0.000000 7.130407\nRb Na Cr Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.766563 0.233436 0.233436 Cl\n0.233436 0.766563 0.766564 Cl\n0.233436 0.766563 0.233436 Cl\n0.766563 0.233436 0.766564 Cl\n0.233436 0.233436 0.766564 Cl\n0.766563 0.766563 0.233436 Cl\n",
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"volume": 256.3468140306484,
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"formula_full": "Rb2 Na1 Cr1 Cl6",
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"spacegroup": 225
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{
"id": "jvasp-112059",
"created_at": "2022-09-04T14:38:44.075399Z",
"updated_at": "2022-09-04T14:38:44.075427Z",
"structure_string": "Sn1 H10 C10 O4\n1.0\n4.876414 -0.067708 0.969386\n1.421299 5.840795 0.812075\n-0.039140 0.120080 8.971974\nSn H C O\n1 10 10 4\ndirect\n0.097238 0.297677 0.217031 Sn\n0.544275 0.118128 0.021500 H\n0.502520 0.913314 0.182124 H\n0.020867 0.737224 0.268591 H\n0.282823 0.949110 0.037983 H\n0.379002 0.584061 0.263154 H\n0.126253 0.548794 0.433945 H\n0.514333 0.809151 0.428894 H\n0.405998 0.462749 0.593676 H\n0.585587 0.349829 0.839018 H\n0.998189 0.912501 0.752069 H\n0.859720 0.819855 0.719740 C\n0.791723 0.629844 0.814501 C\n0.913510 0.554371 0.957354 C\n0.629240 0.501724 0.767716 C\n0.528659 0.565948 0.629601 C\n0.392636 0.034315 0.099074 C\n0.758791 0.884761 0.580794 C\n0.874358 0.057436 0.468910 C\n0.159785 0.581070 0.310013 C\n0.588859 0.758801 0.537528 C\n0.764827 0.134240 0.344034 O\n0.804982 0.404355 0.057337 O\n0.092905 0.116696 0.484477 O\n0.119007 0.622616 0.980175 O\n",
"nsites": 25,
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"elements": [
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"volume": 256.318061457909,
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"formula_full": "Sn1 H10 C10 O4",
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{
"id": "jvasp-105501",
"created_at": "2022-09-04T14:38:47.637226Z",
"updated_at": "2022-09-04T14:38:47.637256Z",
"structure_string": "Ga2 Ge2 Te4\n1.0\n4.148146 0.000000 0.000000\n-2.074073 3.592400 0.000000\n-0.000000 -0.000000 17.200362\nGa Ge Te\n2 2 4\ndirect\n0.333334 0.666667 0.331779 Ga\n0.666668 0.333333 0.668221 Ga\n0.666668 0.333333 0.824266 Ge\n0.333334 0.666667 0.175734 Ge\n0.333334 0.666667 0.908113 Te\n0.666668 0.333333 0.091887 Te\n0.666668 0.333333 0.407848 Te\n0.333334 0.666667 0.592152 Te\n",
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{
"id": "jvasp-112031",
"created_at": "2022-09-04T14:38:43.466327Z",
"updated_at": "2022-09-04T14:38:43.466353Z",
"structure_string": "H6 C13 S3 O1\n1.0\n3.574016 0.191502 1.235230\n1.101883 5.768145 1.206630\n0.678452 0.391818 12.847676\nH C S O\n6 13 3 1\ndirect\n0.450648 0.132065 0.138072 H\n0.400996 0.089082 0.783358 H\n0.893187 0.901615 0.632648 H\n0.394962 0.126090 0.980472 H\n0.454463 0.094662 0.343078 H\n0.898277 0.901858 0.430156 H\n0.078516 0.622575 0.042393 C\n0.134667 0.523294 0.645195 C\n0.139315 0.523358 0.448862 C\n0.171157 0.469487 0.755922 C\n0.166989 0.505947 0.145571 C\n0.180190 0.469714 0.341549 C\n0.995521 0.744014 0.483636 C\n0.992835 0.743922 0.592675 C\n0.331247 0.278773 0.186189 C\n0.306426 0.256003 0.815601 C\n0.336105 0.258376 0.297093 C\n0.298997 0.276158 0.923276 C\n0.154592 0.505639 0.947027 C\n0.270975 0.313708 0.555719 S\n0.030140 0.696850 0.834796 S\n0.025735 0.694516 0.244632 S\n0.923163 0.840083 0.035667 O\n",
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"density_atomic": 0.08973302549058665,
"volume": 256.3158867569086,
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"formula_full": "H6 C13 S3 O1",
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{
"id": "jvasp-109856",
"created_at": "2022-09-04T14:37:51.214904Z",
"updated_at": "2022-09-04T14:37:51.214923Z",
"structure_string": "K2 Ga1 Ag1 Cl6\n1.0\n6.174859 -0.000000 3.565057\n2.058286 5.821713 3.565057\n-0.000000 -0.000000 7.130113\nK Ga Ag Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.762973 0.237027 0.237027 Cl\n0.237027 0.237027 0.762973 Cl\n0.237028 0.762973 0.762973 Cl\n0.237028 0.762973 0.237027 Cl\n0.762973 0.237027 0.762973 Cl\n0.762974 0.762973 0.237027 Cl\n",
"nsites": 10,
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"density": 3.035217514672518,
"density_atomic": 0.03901447349614867,
"volume": 256.31513394605093,
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"formula_full": "K2 Ga1 Ag1 Cl6",
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{
"id": "jvasp-111291",
"created_at": "2022-09-04T14:38:49.686579Z",
"updated_at": "2022-09-04T14:38:49.686613Z",
"structure_string": "Pr2 Dy6\n1.0\n7.208666 0.000000 0.000000\n-3.604334 6.242888 0.000000\n-0.000000 -0.000000 5.695377\nPr Dy\n2 6\ndirect\n0.333334 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.165062 0.330123 0.250000 Dy\n0.669878 0.834938 0.250000 Dy\n0.165063 0.834938 0.250000 Dy\n0.834939 0.669877 0.750000 Dy\n0.330123 0.165062 0.750000 Dy\n0.834939 0.165062 0.750000 Dy\n",
"nsites": 8,
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{
"id": "jvasp-62735",
"created_at": "2022-09-04T14:35:51.588503Z",
"updated_at": "2022-09-04T14:35:51.588531Z",
"structure_string": "Ca4 B4 H4 O12\n1.0\n-0.000002 3.552087 -0.025911\n9.597952 -0.000006 -0.000006\n0.000006 -2.873553 -7.496714\nCa B H O\n4 4 4 12\ndirect\n0.078995 0.493117 0.287530 Ca\n0.921005 0.993116 0.212469 Ca\n0.921006 0.506884 0.712470 Ca\n0.078996 0.006884 0.787530 Ca\n0.288329 0.236988 0.573981 B\n0.711673 0.736988 0.926019 B\n0.711671 0.763012 0.426019 B\n0.288328 0.263012 0.073981 B\n0.207697 0.760950 0.650009 H\n0.792300 0.260950 0.849990 H\n0.792303 0.239051 0.349991 H\n0.207701 0.739050 0.150010 H\n0.010089 0.831512 0.568440 O\n0.310680 0.379650 0.573322 O\n0.689328 0.879649 0.926678 O\n0.689321 0.620351 0.426678 O\n0.310672 0.120352 0.073322 O\n0.522090 0.153935 0.709469 O\n0.477909 0.653935 0.790531 O\n0.477910 0.846066 0.290531 O\n0.522091 0.346066 0.209469 O\n-0.010089 0.168488 0.431560 O\n0.010088 0.668488 0.068441 O\n-0.010088 0.331512 0.931559 O\n",
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"created_at": "2022-09-04T14:37:16.738972Z",
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"structure_string": "Ba1 Ca1 I4\n1.0\n9.646695 0.159043 0.098423\n1.781114 -5.428144 0.000000\n1.781114 -2.421857 -4.857918\nBa Ca I\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500001 Ca\n0.142042 0.619319 0.619319 I\n0.394480 0.868506 0.868507 I\n0.605519 0.131493 0.131494 I\n0.857957 0.380681 0.380682 I\n",
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{
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"created_at": "2022-09-04T14:37:18.082401Z",
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"structure_string": "Tm4 Ru4 O14\n1.0\n6.174342 -0.000000 3.564758\n2.058114 5.821225 3.564758\n-0.000000 0.000000 7.129515\nTm Ru O\n4 4 14\ndirect\n0.500000 0.000000 0.500001 Tm\n0.500000 0.500000 0.500001 Tm\n0.500000 0.500000 0.000001 Tm\n-0.000000 0.500000 0.500001 Tm\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n-0.000000 0.500000 0.000000 Ru\n0.625000 0.625000 0.625001 O\n0.337335 0.912663 0.337337 O\n0.337336 0.337336 0.912665 O\n0.662664 0.087336 0.087336 O\n0.337335 0.912663 0.912666 O\n0.662664 0.662664 0.087337 O\n0.662664 0.087336 0.662665 O\n0.087336 0.087336 0.662665 O\n0.375000 0.375000 0.375001 O\n0.087336 0.662664 0.662665 O\n0.912664 0.337336 0.337337 O\n0.912664 0.337336 0.912665 O\n0.087336 0.662664 0.087337 O\n0.912663 0.912663 0.337337 O\n",
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{
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"updated_at": "2022-09-04T14:36:11.452743Z",
"structure_string": "Ba4 Cr1 Sb1\n1.0\n-0.000000 5.041288 5.041288\n5.041288 -0.000000 5.041288\n5.041288 5.041288 -0.000000\nBa Cr Sb\n4 1 1\ndirect\n0.120580 0.626474 0.626474 Ba\n0.626474 0.626474 0.626474 Ba\n0.626474 0.120580 0.626474 Ba\n0.626474 0.626474 0.120580 Ba\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Sb\n",
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"volume": 256.24448173554,
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{
"id": "jvasp-110812",
"created_at": "2022-09-04T14:38:37.345877Z",
"updated_at": "2022-09-04T14:38:37.345897Z",
"structure_string": "La6 Cd2\n1.0\n7.245783 0.000000 0.000000\n-3.622892 6.275032 0.000000\n-0.000000 -0.000000 5.635727\nLa Cd\n6 2\ndirect\n0.176505 0.353009 0.250000 La\n0.646990 0.823495 0.250000 La\n0.176505 0.823495 0.250000 La\n0.823495 0.646990 0.750000 La\n0.353009 0.176505 0.750000 La\n0.823495 0.176505 0.750000 La\n0.333333 0.666666 0.750000 Cd\n0.666666 0.333333 0.250000 Cd\n",
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}
]
}