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{
"id": "jvasp-101905",
"created_at": "2022-09-04T14:36:43.072043Z",
"updated_at": "2022-09-04T14:36:43.072061Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.379511 -0.260156 0.668462\n-0.295583 4.470626 0.644040\n0.974557 0.483211 8.154409\nZn H C O\n1 4 4 4\ndirect\n0.265212 0.017298 0.248396 Zn\n0.823935 -0.038086 0.654235 H\n0.304674 0.972278 0.723359 H\n0.680448 0.407811 0.823532 H\n0.157582 0.388458 0.867472 H\n0.463330 0.719847 0.533395 C\n0.522615 0.815168 0.691174 C\n0.440537 0.547412 0.847806 C\n0.386659 0.640124 0.018573 C\n0.650598 0.932679 0.379910 O\n0.228374 0.488153 0.542943 O\n0.420273 0.464461 0.152495 O\n0.306251 0.907512 0.024598 O\n",
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{
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"structure_string": "Te2 Mo1 W2 Se4\n1.0\n3.404704 0.002686 0.139145\n-1.701892 2.948891 -0.137020\n0.879407 -0.519359 20.477227\nTe Mo W Se\n2 1 2 4\ndirect\n0.585883 0.412954 0.586613 Te\n0.523823 0.474753 0.771239 Te\n0.668919 0.331274 0.340903 Mo\n0.442889 0.558152 0.021093 W\n0.221512 0.777204 0.678980 W\n0.308410 0.691620 0.421655 Se\n0.803469 0.197651 0.939989 Se\n0.748982 0.251982 0.102149 Se\n0.362716 0.637610 0.260221 Se\n",
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"formula_full": "Te2 Mo1 W2 Se4",
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{
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"structure_string": "Na2 Hg1 As1 Cl6\n1.0\n6.440868 -0.000000 3.718637\n2.146956 6.072509 3.718637\n-0.000000 -0.000000 7.437274\nNa Hg As Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.762196 0.237805 0.237805 Cl\n0.237805 0.237805 0.762195 Cl\n0.237805 0.762196 0.762195 Cl\n0.237805 0.762196 0.237805 Cl\n0.762196 0.237805 0.762195 Cl\n0.762196 0.762196 0.237805 Cl\n",
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"formula_full": "Na2 Hg1 As1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-34230",
"created_at": "2022-09-04T14:36:37.711103Z",
"updated_at": "2022-09-04T14:36:37.711123Z",
"structure_string": "Ba2 Zn1 Re1 O6\n1.0\n5.011447 0.000063 2.893390\n1.670472 4.724789 2.893510\n-0.000003 0.000146 5.786785\nBa Zn Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Ba\n0.250001 0.250000 0.250001 Ba\n0.000000 -0.000000 0.000000 Zn\n0.500001 0.500000 0.500000 Re\n0.261618 0.738383 0.261621 O\n0.261622 0.261622 0.738381 O\n0.738383 0.261623 0.261619 O\n0.738378 0.738379 0.261618 O\n0.261618 0.738378 0.738381 O\n0.738382 0.261618 0.738379 O\n",
"nsites": 10,
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{
"id": "jvasp-47561",
"created_at": "2022-09-04T14:36:37.544555Z",
"updated_at": "2022-09-04T14:36:37.544575Z",
"structure_string": "Li3 Mn1 Co2 O6\n1.0\n5.764866 -2.735751 -0.001436\n0.000000 -1.488377 2.433395\n-3.331815 -3.975739 -2.431746\nLi Mn Co O\n3 1 2 6\ndirect\n0.993482 0.003257 0.503278 Li\n0.333334 0.333331 0.833333 Li\n0.673186 0.663405 0.163388 Li\n0.333334 0.333332 0.333333 Mn\n-0.000020 0.000009 0.999110 Co\n0.666689 0.666654 0.667557 Co\n0.013881 0.493059 0.235890 O\n0.342729 0.828634 0.570477 O\n0.682009 0.158994 0.900230 O\n0.323940 0.838029 0.096191 O\n0.652788 0.173604 0.430777 O\n0.984660 0.507667 0.766438 O\n",
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"formula_full": "Li3 Mn1 Co2 O6",
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{
"id": "jvasp-102900",
"created_at": "2022-09-04T14:36:37.787349Z",
"updated_at": "2022-09-04T14:36:37.787367Z",
"structure_string": "Rb2 Tl1 In1 Br6\n1.0\n7.056454 0.000000 4.074045\n2.352151 6.652889 4.074045\n0.000000 0.000000 8.148091\nRb Tl In Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Tl\n0.000000 0.000000 0.000000 In\n0.766447 0.233553 0.233554 Br\n0.233553 0.233553 0.766447 Br\n0.233553 0.766447 0.766448 Br\n0.233553 0.766447 0.233554 Br\n0.766447 0.233553 0.766448 Br\n0.766446 0.766447 0.233554 Br\n",
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"density_atomic": 0.026142513263199857,
"volume": 382.5186928020705,
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"formula_full": "Rb2 Tl1 In1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-100138",
"created_at": "2022-09-04T14:36:37.576370Z",
"updated_at": "2022-09-04T14:36:37.576397Z",
"structure_string": "Mg1 Cu3 Ni1 Se4\n1.0\n5.713491 0.000000 -0.000000\n-0.000000 5.713491 0.000000\n0.000000 -0.000000 5.713491\nMg Cu Ni Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.242102 0.242102 0.242102 Se\n0.757898 0.757898 0.242102 Se\n0.242102 0.757898 0.757898 Se\n0.757898 0.242102 0.757898 Se\n",
"nsites": 9,
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{
"id": "jvasp-52941",
"created_at": "2022-09-04T14:36:37.711988Z",
"updated_at": "2022-09-04T14:36:37.712000Z",
"structure_string": "Sr2 B5 H2 O11\n1.0\n4.021415 4.054197 -3.124082\n-4.021415 4.054197 3.124082\n0.016811 0.000000 6.378080\nSr B H O\n2 5 2 11\ndirect\n0.838086 0.243831 0.086048 Sr\n0.243831 0.838087 0.913951 Sr\n0.749860 0.897658 0.743962 B\n0.897658 0.749860 0.256038 B\n0.653373 0.653373 0.500000 B\n0.809460 0.336791 0.496091 B\n0.336790 0.809460 0.503909 B\n0.301481 0.373652 0.744883 H\n0.373652 0.301482 0.255117 H\n0.497522 0.911251 0.665483 O\n0.911251 0.497523 0.334516 O\n0.899464 0.899464 -0.000000 O\n0.799668 0.693057 0.737061 O\n0.401203 0.690197 0.416209 O\n0.108137 0.825012 0.450104 O\n0.825012 0.108137 0.549896 O\n0.690197 0.401203 0.583791 O\n0.386151 0.243313 0.916092 O\n0.693057 0.799668 0.262939 O\n0.243313 0.386151 0.083908 O\n",
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"formula_full": "Sr2 B5 H2 O11",
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{
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"created_at": "2022-09-04T14:36:37.483464Z",
"updated_at": "2022-09-04T14:36:37.483493Z",
"structure_string": "Ca4 Ta2 Ag2 O12\n1.0\n0.000000 5.918131 0.079314\n7.566049 0.000000 0.000000\n0.000000 -1.237581 -5.873872\nCa Ta Ag O\n4 2 2 12\ndirect\n0.972774 0.750000 0.930153 Ca\n0.464485 0.750000 0.448345 Ca\n0.535515 0.250000 0.551655 Ca\n0.027226 0.250000 0.069847 Ca\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.830417 0.953451 0.171900 O\n0.387845 0.750000 0.056526 O\n0.169583 0.046549 0.828100 O\n0.732990 0.949727 0.633823 O\n0.267010 0.449727 0.366177 O\n0.732990 0.550274 0.633823 O\n0.267010 0.050273 0.366177 O\n0.830417 0.546549 0.171900 O\n0.612155 0.250000 0.943475 O\n0.169583 0.453451 0.828100 O\n0.893994 0.250000 0.452147 O\n0.106007 0.750000 0.547854 O\n",
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"formula_full": "Ca4 Ta2 Ag2 O12",
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{
"id": "jvasp-101486",
"created_at": "2022-09-04T14:36:37.459095Z",
"updated_at": "2022-09-04T14:36:37.459122Z",
"structure_string": "K2 Rb1 Au1 Br6\n1.0\n7.049783 -0.000000 4.070194\n2.349928 6.646599 4.070194\n-0.000000 -0.000000 8.140389\nK Rb Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.770365 0.229635 0.229634 Br\n0.229635 0.229635 0.770365 Br\n0.229635 0.770365 0.770365 Br\n0.229635 0.770365 0.229634 Br\n0.770365 0.229635 0.770365 Br\n0.770365 0.770365 0.229634 Br\n",
"nsites": 10,
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{
"id": "jvasp-101512",
"created_at": "2022-09-04T14:36:37.533366Z",
"updated_at": "2022-09-04T14:36:37.533392Z",
"structure_string": "Rb2 Tm1 Au1 Cl6\n1.0\n6.474698 -0.000000 3.738169\n2.158233 6.104404 3.738169\n-0.000000 -0.000000 7.476337\nRb Tm Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Au\n0.755967 0.244033 0.244033 Cl\n0.244033 0.244033 0.755967 Cl\n0.244033 0.755967 0.755968 Cl\n0.244033 0.755967 0.244034 Cl\n0.755967 0.244033 0.755967 Cl\n0.755967 0.755967 0.244034 Cl\n",
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{
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"created_at": "2022-09-04T14:36:39.892846Z",
"updated_at": "2022-09-04T14:36:39.892856Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.769824 -0.515650 -0.261671\n-1.622102 4.388668 -0.152365\n-0.394361 0.008003 11.718275\nCd H C O\n1 10 7 4\ndirect\n0.184325 0.005358 0.195810 Cd\n0.842935 0.189188 0.585880 H\n0.947393 0.240796 0.807147 H\n0.461239 0.385085 0.805519 H\n0.495040 0.852054 0.694469 H\n0.980804 0.708308 0.696057 H\n0.078666 0.758293 0.915652 H\n0.589002 0.917919 0.912375 H\n0.878017 0.662657 0.475941 H\n0.388775 0.806502 0.474634 H\n0.357205 0.334219 0.584153 H\n0.034324 0.384554 0.365285 C\n0.105775 0.582323 0.477101 C\n0.127241 0.412679 0.585589 C\n0.210699 0.628464 0.695316 C\n0.230576 0.463734 0.805512 C\n0.314932 0.686833 0.912890 C\n0.355420 0.551133 0.026825 C\n0.251817 0.253077 0.028766 O\n-0.100250 0.453974 0.271317 O\n0.119778 0.151166 0.369425 O\n0.499828 0.750022 0.118179 O\n",
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}
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}