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{
"id": "jvasp-110766",
"created_at": "2022-09-04T14:38:48.064864Z",
"updated_at": "2022-09-04T14:38:48.064886Z",
"structure_string": "Cd6 Pt2\n1.0\n6.041019 0.000000 0.000000\n-3.020509 5.231676 0.000000\n0.000000 0.000000 4.853782\nCd Pt\n6 2\ndirect\n0.170984 0.341967 0.250000 Cd\n0.658033 0.829017 0.250000 Cd\n0.170984 0.829017 0.250000 Cd\n0.829017 0.658034 0.750000 Cd\n0.341967 0.170984 0.750000 Cd\n0.829017 0.170984 0.750000 Cd\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333334 0.250000 Pt\n",
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{
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"structure_string": "Ti3 Nb1\n1.0\n2.867977 0.021317 0.000000\n-1.056482 2.666382 0.000000\n-0.000000 -0.000000 8.999084\nTi Nb\n3 1\ndirect\n0.177869 0.822132 -0.000000 Ti\n0.781510 0.218492 0.753483 Ti\n0.781510 0.218492 0.246516 Ti\n0.259117 0.740884 0.500000 Nb\n",
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{
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"updated_at": "2022-09-04T14:38:48.060055Z",
"structure_string": "Mg1 Se2\n1.0\n6.905109 0.974998 0.542946\n-2.047179 -3.538861 0.157015\n-2.269070 -1.521114 -3.398516\nMg Se\n1 2\ndirect\n0.095380 0.082549 0.113397 Mg\n0.350963 0.956625 0.931666 Se\n0.839893 0.208587 0.295163 Se\n",
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{
"id": "jvasp-111326",
"created_at": "2022-09-04T14:38:48.056540Z",
"updated_at": "2022-09-04T14:38:48.056567Z",
"structure_string": "Zr2 As3 Se1\n1.0\n3.833027 -0.000000 0.000000\n0.000000 3.833027 0.000000\n-0.000000 -0.000000 8.117909\nZr As Se\n2 3 1\ndirect\n0.500000 0.500000 0.735204 Zr\n0.000000 0.000000 0.266689 Zr\n0.500000 0.000000 0.999303 As\n-0.000000 0.500000 0.999303 As\n0.500000 0.500000 0.378122 As\n0.000000 0.000000 0.621383 Se\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.05030640870264296,
"volume": 119.26909820705959,
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"formula_full": "Zr2 As3 Se1",
"formula_reduced": "Zr2As3Se",
"formula_anonymous": "AB2C3",
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"spacegroup": 99
},
{
"id": "jvasp-113443",
"created_at": "2022-09-04T14:38:48.049050Z",
"updated_at": "2022-09-04T14:38:48.049073Z",
"structure_string": "B1 O1\n1.0\n3.541705 0.517719 0.117604\n-1.597421 -2.038484 0.040734\n0.931538 0.862323 -2.997418\nB O\n1 1\ndirect\n0.990217 0.940971 0.110599 B\n0.490988 0.347276 -0.077699 O\n",
"nsites": 2,
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"elements": [
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"volume": 19.118137457521858,
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{
"id": "jvasp-120624",
"created_at": "2022-09-04T14:38:48.048017Z",
"updated_at": "2022-09-04T14:38:48.048041Z",
"structure_string": "Ir4 Pb4 O14\n1.0\n6.366018 -0.000000 3.675422\n2.122006 6.001940 3.675422\n-0.000000 -0.000000 7.350845\nIr Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.624999 Ir\n0.625000 0.125000 0.624999 Ir\n0.625001 0.625000 0.124999 Ir\n0.625001 0.625000 0.624999 Ir\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.124999 Pb\n0.125000 0.125000 0.624999 Pb\n0.125000 0.125000 0.125000 Pb\n0.546337 0.953664 0.953662 O\n0.953664 0.546337 0.546335 O\n0.953664 0.546337 0.953662 O\n0.546337 0.953664 0.546335 O\n0.953664 0.953664 0.546335 O\n0.546337 0.546337 0.953662 O\n0.703664 0.296337 0.703663 O\n0.296337 0.703664 0.703662 O\n0.296337 0.703664 0.296336 O\n0.250000 0.250000 0.250000 O\n0.296337 0.296337 0.703663 O\n0.703664 0.703664 0.296336 O\n0.703664 0.296337 0.296336 O\n0.000000 0.000000 0.000000 O\n",
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"density": 10.770095323779973,
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"volume": 280.8644529977353,
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"formula_full": "Ir4 Pb4 O14",
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"spacegroup": 227
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{
"id": "jvasp-118946",
"created_at": "2022-09-04T14:38:48.047355Z",
"updated_at": "2022-09-04T14:38:48.047369Z",
"structure_string": "Rb1 Te1 Au1\n1.0\n5.995646 0.000000 0.000000\n-2.997823 5.192382 -0.000000\n0.000000 -0.000000 3.068326\nRb Te Au\n1 1 1\ndirect\n0.333334 0.666667 -0.000000 Rb\n0.666668 0.333333 -0.000000 Te\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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"Te",
"Au"
],
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"density": 7.127959761423792,
"density_atomic": 0.03140632610951517,
"volume": 95.52215657249671,
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"formula_full": "Rb1 Te1 Au1",
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"spacegroup": 187
},
{
"id": "jvasp-117009",
"created_at": "2022-09-04T14:38:48.034801Z",
"updated_at": "2022-09-04T14:38:48.034828Z",
"structure_string": "Na6 Zr2 Si4 O17\n1.0\n5.352367 0.030409 0.059377\n2.515399 4.724567 0.059377\n-0.058333 -0.035254 14.044758\nNa Zr Si O\n6 2 4 17\ndirect\n0.176911 0.176911 0.111254 Na\n0.823090 0.823091 0.888746 Na\n0.500720 0.500721 0.244004 Na\n0.499281 0.499282 0.755997 Na\n0.817187 0.817188 0.385415 Na\n0.182813 0.182814 0.614585 Na\n0.500000 0.500001 0.000000 Zr\n0.500000 0.500001 0.500000 Zr\n0.153666 0.153667 0.877374 Si\n0.846334 0.846335 0.122627 Si\n0.836952 0.836953 0.629519 Si\n0.163049 0.163049 0.370481 Si\n0.295472 0.295472 0.449083 O\n0.284825 0.284826 0.956221 O\n0.715175 0.715176 0.043779 O\n0.679648 0.188798 0.616778 O\n0.188797 0.679649 0.616778 O\n0.320353 0.811204 0.383222 O\n0.811203 0.320353 0.383222 O\n0.711085 0.190430 0.105578 O\n0.235367 0.235367 0.264080 O\n0.809571 0.288917 0.894423 O\n0.288916 0.809572 0.894423 O\n0.190430 0.711085 0.105578 O\n0.704529 0.704530 0.550917 O\n0.225249 0.225250 0.770032 O\n0.774751 0.774752 0.229969 O\n0.764633 0.764635 0.735920 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 29,
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"elements": [
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"O"
],
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"density": 3.304692040315904,
"density_atomic": 0.0818962986889362,
"volume": 354.1063572378242,
"volume_molar": 7.353373542403525,
"formula_full": "Na6 Zr2 Si4 O17",
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{
"id": "jvasp-109291",
"created_at": "2022-09-04T14:38:48.029445Z",
"updated_at": "2022-09-04T14:38:48.029467Z",
"structure_string": "Mg2 Hg4\n1.0\n4.266825 -0.182371 3.103375\n1.282019 4.073755 3.103375\n0.071212 0.049941 7.860563\nMg Hg\n2 4\ndirect\n0.885757 0.114241 0.750001 Mg\n0.114242 0.885757 0.250001 Mg\n0.218038 0.424056 0.769761 Hg\n0.781961 0.575943 0.230241 Hg\n0.424056 0.218038 0.269761 Hg\n0.575943 0.781961 0.730241 Hg\n",
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{
"id": "jvasp-117122",
"created_at": "2022-09-04T14:38:48.022846Z",
"updated_at": "2022-09-04T14:38:48.022870Z",
"structure_string": "Si4 W2 O12\n1.0\n6.365150 0.281966 1.595605\n0.286967 6.364926 1.595605\n-0.028356 -0.028333 5.140802\nSi W O\n4 2 12\ndirect\n0.784097 0.590532 0.775901 Si\n0.409469 0.215904 0.724096 Si\n0.590531 0.784098 0.275901 Si\n0.215903 0.409469 0.224096 Si\n0.930031 0.069969 0.749999 W\n0.069969 0.930032 0.249999 W\n0.042741 0.226832 0.334846 O\n0.773169 0.957260 0.165151 O\n0.353625 0.894654 0.325294 O\n0.105347 0.646376 0.174704 O\n0.646375 0.105348 0.674704 O\n0.354538 0.374251 0.453813 O\n0.625750 0.645462 0.046185 O\n0.957259 0.773170 0.665151 O\n0.374250 0.354539 0.953813 O\n0.645462 0.625751 0.546185 O\n0.894653 0.353626 0.825293 O\n0.226831 0.042742 0.834846 O\n",
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"formula_full": "Si4 W2 O12",
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{
"id": "jvasp-120337",
"created_at": "2022-09-04T14:38:48.019155Z",
"updated_at": "2022-09-04T14:38:48.019181Z",
"structure_string": "Mg2 Se1\n1.0\n3.857064 0.000000 0.000000\n0.000000 4.163190 0.000000\n0.000000 0.000000 6.312979\nMg Se\n2 1\ndirect\n-0.033325 0.000000 0.723997 Mg\n-0.033325 0.000000 0.276002 Mg\n0.466650 0.000000 0.000000 Se\n",
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{
"id": "jvasp-107245",
"created_at": "2022-09-04T14:38:48.018353Z",
"updated_at": "2022-09-04T14:38:48.018388Z",
"structure_string": "Tm3 Ga5 Ni1\n1.0\n6.812287 0.000000 0.000000\n-3.406144 5.899614 0.000000\n-0.000000 -0.000000 4.160056\nTm Ga Ni\n3 5 1\ndirect\n0.595734 -0.000000 -0.000000 Tm\n0.000000 0.595733 -0.000000 Tm\n0.404267 0.404266 -0.000000 Tm\n0.236831 -0.000000 0.500000 Ga\n0.000000 0.236830 0.500000 Ga\n0.763170 0.763169 0.500000 Ga\n0.333334 0.666666 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ni\n",
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}