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{
"id": "jvasp-21908",
"created_at": "2022-09-04T14:38:28.804724Z",
"updated_at": "2022-09-04T14:38:28.804754Z",
"structure_string": "Nd4 B4 O12\n1.0\n6.312765 -0.116882 -0.202045\n-1.999625 6.286765 -0.043790\n-1.939403 -1.029451 6.243841\nNd B O\n4 4 12\ndirect\n0.432152 0.808587 0.211284 Nd\n0.567850 0.191414 0.788717 Nd\n0.072852 0.276594 0.358681 Nd\n0.927151 0.723408 0.641320 Nd\n0.505888 0.278268 0.278126 B\n0.494114 0.721733 0.721875 B\n0.969961 0.756834 0.207210 B\n0.030041 0.243168 0.792791 B\n0.382536 0.129745 0.381365 O\n0.617467 0.870257 0.618636 O\n0.989707 0.242451 0.983218 O\n0.010296 0.757550 0.016782 O\n0.628445 0.200590 0.170295 O\n0.493269 0.480704 0.285658 O\n0.852025 0.874479 0.277825 O\n0.147978 0.125523 0.722175 O\n0.914466 0.351780 0.643625 O\n0.506734 0.519297 0.714343 O\n0.371558 0.799411 0.829705 O\n0.085536 0.648221 0.356375 O\n",
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{
"id": "jvasp-112789",
"created_at": "2022-09-04T14:38:43.747565Z",
"updated_at": "2022-09-04T14:38:43.747593Z",
"structure_string": "Bi4 Mo2 O12\n1.0\n8.719606 0.024464 0.000000\n-7.064279 5.111563 0.000000\n-0.000000 -0.000000 5.434711\nBi Mo O\n4 2 12\ndirect\n0.171689 0.828310 0.518936 Bi\n0.828310 0.171689 0.481064 Bi\n0.328310 0.671689 0.018936 Bi\n0.671689 0.328310 0.981064 Bi\n0.000000 0.000000 0.000000 Mo\n0.500000 0.499999 0.500000 Mo\n0.110951 0.889048 0.925962 O\n0.268822 0.231178 0.250000 O\n0.231178 0.268822 0.750000 O\n0.389048 0.610951 0.425962 O\n0.731178 0.768821 0.750000 O\n0.998077 0.501922 0.250000 O\n0.768821 0.731177 0.250000 O\n0.501922 0.998076 0.750000 O\n0.610951 0.389048 0.574038 O\n0.889048 0.110951 0.074038 O\n0.001922 0.498077 0.750000 O\n0.498077 0.001922 0.250000 O\n",
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"volume": 243.16873034503834,
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"formula_full": "Bi4 Mo2 O12",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-46697",
"created_at": "2022-09-04T14:38:07.770774Z",
"updated_at": "2022-09-04T14:38:07.770797Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.221437 -0.017105 -0.007206\n-0.229886 6.265611 -0.020806\n-0.270383 -0.271557 6.240233\nLi Mn O F\n2 6 2 10\ndirect\n0.488262 0.502214 0.514124 Li\n0.007029 0.016076 0.023043 Li\n0.726752 0.445514 0.913432 Mn\n0.065591 0.242351 0.550091 Mn\n0.589387 0.077830 0.263421 Mn\n0.437101 0.905933 0.752422 Mn\n0.926863 0.759215 0.426211 Mn\n0.262753 0.565760 0.057623 Mn\n0.460785 0.597162 0.819754 O\n0.909324 0.061492 0.321494 O\n0.933113 0.681961 0.073695 F\n0.688325 0.096944 0.909589 F\n0.067034 0.307859 0.900486 F\n0.406402 0.184217 0.548833 F\n0.817120 0.474150 0.582997 F\n0.187132 0.534737 0.390173 F\n0.545112 0.403570 0.205064 F\n0.090667 0.909607 0.705829 F\n0.576628 0.794806 0.449011 F\n0.314624 0.938596 0.092688 F\n",
"nsites": 20,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8614536335243104,
"density_atomic": 0.08224403532099321,
"volume": 243.17872927734246,
"volume_molar": 7.322282687730447,
"formula_full": "Li2 Mn6 O2 F10",
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{
"id": "jvasp-29420",
"created_at": "2022-09-04T14:37:58.929987Z",
"updated_at": "2022-09-04T14:37:58.930011Z",
"structure_string": "Ag2 Bi2 S2 Cl4\n1.0\n4.036907 -0.000000 0.000000\n-2.018453 6.900711 -0.000000\n-0.000000 -0.000000 8.729614\nAg Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.287556 0.575110 0.750000 Bi\n0.712446 0.424890 0.250000 Bi\n0.919064 0.838123 0.750000 S\n0.080938 0.161876 0.250000 S\n0.658210 0.316418 0.564365 Cl\n0.341791 0.683582 0.435634 Cl\n0.341791 0.683582 0.064365 Cl\n0.658210 0.316418 0.935634 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ag-Bi-Cl-S",
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"volume": 243.18547115583945,
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{
"id": "jvasp-107056",
"created_at": "2022-09-04T14:36:48.036829Z",
"updated_at": "2022-09-04T14:36:48.036848Z",
"structure_string": "K3 I2 Br1\n1.0\n4.855589 0.000000 0.000000\n-2.427795 4.205064 0.000000\n-0.000000 -0.000000 11.910712\nK I Br\n3 2 1\ndirect\n0.000000 0.000000 0.500000 K\n0.333334 0.666666 0.150770 K\n0.666667 0.333333 0.849230 K\n0.333334 0.666666 0.674648 I\n0.666667 0.333333 0.325351 I\n0.000000 0.000000 0.000000 Br\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.079505161835479,
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"volume": 243.1936620676113,
"volume_molar": 24.409107748517137,
"formula_full": "K3 I2 Br1",
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"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-26802",
"created_at": "2022-09-04T14:38:31.825430Z",
"updated_at": "2022-09-04T14:38:31.825460Z",
"structure_string": "Ag2 Bi2 S2 Cl4\n1.0\n4.037148 -0.000000 -0.000000\n-2.018573 6.900347 0.000000\n0.000000 -0.000000 8.730177\nAg Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.287552 0.575102 0.750000 Bi\n0.712450 0.424899 0.250000 Bi\n0.919056 0.838108 0.750000 S\n0.080946 0.161892 0.250000 S\n0.658202 0.316402 0.564365 Cl\n0.341800 0.683599 0.435635 Cl\n0.341800 0.683599 0.064365 Cl\n0.658202 0.316402 0.935635 Cl\n",
"nsites": 10,
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"Cl"
],
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"density": 5.732883985652983,
"density_atomic": 0.04111794010365752,
"volume": 243.20284466561787,
"volume_molar": 14.64601763808766,
"formula_full": "Ag2 Bi2 S2 Cl4",
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"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-86182",
"created_at": "2022-09-04T14:35:58.556789Z",
"updated_at": "2022-09-04T14:35:58.556820Z",
"structure_string": "Ag8 Se4\n1.0\n4.550334 0.000000 0.000000\n0.000000 7.085733 0.000000\n0.000000 0.000000 7.544090\nAg Se\n8 4\ndirect\n0.007621 0.231292 0.876531 Ag\n0.698055 0.878414 0.947963 Ag\n0.492379 0.768707 0.376531 Ag\n0.198055 0.621585 0.052037 Ag\n0.801944 0.121586 0.447963 Ag\n0.992378 0.731292 0.623469 Ag\n0.301944 0.378414 0.552037 Ag\n0.507621 0.268708 0.123469 Ag\n0.879018 0.492897 0.329120 Se\n0.120981 0.992896 0.170880 Se\n0.379018 0.007103 0.670880 Se\n0.620981 0.507103 0.829120 Se\n",
"nsites": 12,
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"elements": [
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"density": 8.047277903487482,
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"volume": 243.2399580853578,
"volume_molar": 12.206877217054377,
"formula_full": "Ag8 Se4",
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"spacegroup": 19
},
{
"id": "jvasp-112273",
"created_at": "2022-09-04T14:38:26.536223Z",
"updated_at": "2022-09-04T14:38:26.536245Z",
"structure_string": "B2 H2 Pb4 O8\n1.0\n6.451281 0.021736 2.871472\n3.917867 5.125409 2.871472\n0.018578 0.009222 7.385748\nB H Pb O\n2 2 4 8\ndirect\n0.329002 0.329002 0.655519 B\n0.670998 0.670999 0.344480 B\n0.460182 0.460182 0.377458 H\n0.539818 0.539818 0.622541 H\n0.052736 0.052735 0.731536 Pb\n0.947264 0.947265 0.268463 Pb\n0.658865 0.658865 0.920624 Pb\n0.341136 0.341136 0.079376 Pb\n0.408136 0.408136 0.732307 O\n0.591864 0.591864 0.267692 O\n0.371012 0.371012 0.442980 O\n0.628989 0.628989 0.557019 O\n0.213097 0.213096 0.781691 O\n0.786904 0.786904 0.218309 O\n0.744810 0.255190 -0.000000 O\n0.255190 0.744811 -0.000000 O\n",
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],
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"density": 6.693041071798978,
"density_atomic": 0.06577735701984068,
"volume": 243.244799196992,
"volume_molar": 9.15534012438888,
"formula_full": "B2 H2 Pb4 O8",
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"formula_anonymous": "ABC2D4",
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},
{
"id": "jvasp-86784",
"created_at": "2022-09-04T14:35:58.916372Z",
"updated_at": "2022-09-04T14:35:58.916396Z",
"structure_string": "Ag8 Se4\n1.0\n4.550779 0.000000 0.000000\n0.000000 7.085736 0.000000\n0.000000 0.000000 7.543539\nAg Se\n8 4\ndirect\n0.007591 0.231252 0.876522 Ag\n0.697952 0.878446 0.948006 Ag\n0.492409 0.768749 0.376522 Ag\n0.197952 0.621555 0.051994 Ag\n0.802049 0.121554 0.448006 Ag\n0.992409 0.731252 0.623478 Ag\n0.302049 0.378446 0.551994 Ag\n0.507591 0.268748 0.123478 Ag\n0.878966 0.492906 0.329166 Se\n0.121034 0.992906 0.170834 Se\n0.378966 0.007095 0.670834 Se\n0.621034 0.507095 0.829166 Se\n",
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"volume": 243.24608140029792,
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"formula_full": "Ag8 Se4",
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},
{
"id": "jvasp-104972",
"created_at": "2022-09-04T14:36:50.917789Z",
"updated_at": "2022-09-04T14:36:50.917812Z",
"structure_string": "Ba2 V2 Se4 S2\n1.0\n6.941744 0.004384 0.000000\n-3.524913 5.980202 0.000000\n-0.000000 -0.000000 5.857392\nBa V Se S\n2 2 4 2\ndirect\n0.334290 0.665709 -0.000000 Ba\n0.666218 0.333781 0.500000 Ba\n0.994795 0.005203 0.255879 V\n0.994795 0.005203 0.744121 V\n0.172952 0.827047 0.500000 Se\n0.335327 0.171943 -0.000000 Se\n0.828056 0.664672 -0.000000 Se\n0.827967 0.172031 -0.000000 Se\n0.681244 0.834733 0.500000 S\n0.165266 0.318756 0.500000 S\n",
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"volume": 243.24861329759597,
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},
{
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"created_at": "2022-09-04T14:37:12.762879Z",
"updated_at": "2022-09-04T14:37:12.762907Z",
"structure_string": "Cd2 Se4 O10\n1.0\n5.734951 -0.033095 -1.718202\n-2.748526 6.039298 -2.309215\n0.013501 0.025856 7.025606\nCd Se O\n2 4 10\ndirect\n0.250000 0.590746 0.409255 Cd\n0.750000 0.409256 0.590745 Cd\n0.889906 0.997666 0.713970 Se\n0.610094 0.286031 0.002336 Se\n0.110094 0.002336 0.286030 Se\n0.389906 0.713971 0.997665 Se\n0.750000 0.083997 0.916005 O\n0.250000 0.916004 0.083996 O\n0.689027 0.724026 0.594386 O\n0.810973 0.405615 0.275976 O\n0.310973 0.275976 0.405615 O\n0.189027 0.594387 0.724025 O\n0.273169 0.516638 0.074904 O\n0.226830 0.925097 0.483362 O\n0.726831 0.483364 0.925097 O\n0.773170 0.074905 0.516638 O\n",
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"formula_full": "Cd2 Se4 O10",
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"spacegroup": 15
},
{
"id": "jvasp-39462",
"created_at": "2022-09-04T14:38:03.573350Z",
"updated_at": "2022-09-04T14:38:03.573371Z",
"structure_string": "Ho4 B16 Ru4\n1.0\n3.567102 0.000000 0.000000\n0.000000 5.938574 0.000000\n0.000000 0.000000 11.485547\nHo B Ru\n4 16 4\ndirect\n0.000000 0.128511 0.149935 Ho\n0.000000 0.871489 0.850065 Ho\n0.000000 0.628510 0.350065 Ho\n0.000000 0.371489 0.649935 Ho\n0.500000 0.112214 0.546769 B\n0.500000 0.887785 0.453231 B\n0.500000 0.612214 0.953231 B\n0.500000 0.387786 0.046769 B\n0.500000 0.135833 0.969954 B\n0.500000 0.864167 0.030046 B\n0.500000 0.635832 0.530046 B\n0.500000 0.364167 0.469954 B\n0.500000 0.210523 0.814306 B\n0.500000 0.789477 0.185694 B\n0.500000 0.710523 0.685694 B\n0.500000 0.289477 0.314306 B\n0.500000 0.024729 0.691857 B\n0.500000 0.975271 0.308144 B\n0.500000 0.524728 0.808144 B\n0.500000 0.475271 0.191857 B\n0.000000 0.140686 0.406974 Ru\n0.000000 0.859313 0.593026 Ru\n0.000000 0.640686 0.093026 Ru\n0.000000 0.359314 0.906974 Ru\n",
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],
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}
]
}