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{
"id": "jvasp-66399",
"created_at": "2022-09-04T14:36:19.729933Z",
"updated_at": "2022-09-04T14:36:19.729959Z",
"structure_string": "Ba4 Ga1 Rh1\n1.0\n-0.000000 4.817647 4.817647\n4.817647 0.000000 4.817647\n4.817647 4.817647 0.000000\nBa Ga Rh\n4 1 1\ndirect\n0.123771 0.625410 0.625410 Ba\n0.625410 0.625410 0.625410 Ba\n0.625410 0.123771 0.625410 Ba\n0.625410 0.625410 0.123771 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Si4 Sn2 O12\n1.0\n5.261751 0.110344 1.203372\n1.427039 6.464765 0.581359\n0.177350 -0.053209 6.643290\nSi Sn O\n4 2 12\ndirect\n0.235092 0.218431 0.386482 Si\n0.264911 0.613516 0.781568 Si\n0.735092 0.386481 0.218431 Si\n0.764912 0.781567 0.613516 Si\n0.250001 0.109049 0.890948 Sn\n0.750002 0.890948 0.109048 Sn\n0.648210 0.950019 0.810380 O\n0.851790 0.189619 0.049978 O\n0.692634 0.608154 0.096137 O\n0.807353 0.903869 0.391848 O\n0.307352 0.391846 0.903869 O\n0.540623 0.650018 0.634137 O\n0.959386 0.365870 0.349973 O\n0.351789 0.049978 0.189621 O\n0.040622 0.634135 0.650019 O\n0.459387 0.349974 0.365870 O\n0.192634 0.096135 0.608155 O\n0.148211 0.810380 0.950020 O\n",
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{
"id": "jvasp-58163",
"created_at": "2022-09-04T14:37:10.428997Z",
"updated_at": "2022-09-04T14:37:10.429026Z",
"structure_string": "Ba1 Ca1 Ag4 O8\n1.0\n2.910967 -5.041943 0.000000\n2.910967 5.041943 0.000000\n-0.000000 -0.000000 7.619377\nBa Ca Ag O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333334 0.666667 0.731453 Ag\n0.666667 0.333334 0.731453 Ag\n0.333334 0.666667 0.268547 Ag\n0.666667 0.333334 0.268547 Ag\n0.295819 0.295819 0.703391 O\n0.704181 0.000001 0.703391 O\n0.000001 0.704181 0.703391 O\n0.704182 0.704182 0.296610 O\n0.000000 0.295819 0.296610 O\n0.295819 0.000000 0.296610 O\n0.333334 0.666667 0.000000 O\n0.666667 0.333334 0.000000 O\n",
"nsites": 14,
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],
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"density": 5.470878491373963,
"density_atomic": 0.0625955361564536,
"volume": 223.65812100415408,
"volume_molar": 9.62071919145806,
"formula_full": "Ba1 Ca1 Ag4 O8",
"formula_reduced": "BaCa(AgO2)4",
"formula_anonymous": "ABC4D8",
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},
{
"id": "jvasp-55322",
"created_at": "2022-09-04T14:37:02.570981Z",
"updated_at": "2022-09-04T14:37:02.571009Z",
"structure_string": "Ca2 Co2 Si4 O12\n1.0\n5.138196 -0.010877 1.019452\n1.183939 6.527025 0.658797\n-0.021606 0.056749 6.665890\nCa Co Si O\n2 2 4 12\ndirect\n0.250001 0.699754 0.300246 Ca\n0.750000 0.300245 0.699754 Ca\n0.750000 0.914404 0.085594 Co\n0.249999 0.085595 0.914406 Co\n0.727343 0.807147 0.616576 Si\n0.772658 0.383425 0.192852 Si\n0.227343 0.616574 0.807148 Si\n0.272657 0.192852 0.383424 Si\n0.145376 0.790087 0.972485 O\n0.354624 0.027516 0.209912 O\n0.514050 0.329216 0.374260 O\n0.674653 0.615205 0.109731 O\n0.825349 0.890268 0.384795 O\n0.325348 0.384794 0.890269 O\n0.174652 0.109731 0.615205 O\n0.014050 0.374260 0.329216 O\n0.485950 0.670782 0.625740 O\n0.985950 0.625739 0.670783 O\n0.854625 0.209912 0.027515 O\n0.645377 0.972483 0.790087 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"volume": 223.6610040588057,
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"formula_full": "Ca2 Co2 Si4 O12",
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"spacegroup": 15
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{
"id": "jvasp-12103",
"created_at": "2022-09-04T14:37:32.015044Z",
"updated_at": "2022-09-04T14:37:32.015071Z",
"structure_string": "Au4 Br4\n1.0\n4.236706 0.000000 -0.000000\n-0.000000 4.236706 -0.000000\n-0.000000 0.000000 12.460678\nAu Br\n4 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500001 0.000000 0.500000 Au\n0.000000 0.500001 0.500000 Au\n0.500001 0.500001 0.000000 Au\n0.250000 0.250000 0.160239 Br\n0.250000 0.250000 0.660239 Br\n0.750001 0.750001 0.339762 Br\n0.750001 0.750001 0.839762 Br\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.035767753011696754,
"volume": 223.66515440273375,
"volume_molar": 16.836788036504956,
"formula_full": "Au4 Br4",
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},
{
"id": "jvasp-111494",
"created_at": "2022-09-04T14:38:40.315329Z",
"updated_at": "2022-09-04T14:38:40.315359Z",
"structure_string": "Sm4 V2 Fe2 O12\n1.0\n5.557677 0.000000 0.000000\n0.000000 4.369053 3.013619\n0.000000 0.026074 9.229863\nSm V Fe O\n4 2 2 12\ndirect\n0.560291 0.734634 0.750295 Sm\n0.060290 0.265364 0.749705 Sm\n0.439710 0.265364 0.249705 Sm\n0.939710 0.734635 0.250295 Sm\n0.000000 -0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.478921 0.164757 0.749348 O\n0.978921 0.835241 0.750652 O\n0.295125 0.344617 0.955189 O\n0.795125 0.655381 0.544811 O\n0.704325 0.245900 0.455316 O\n0.295675 0.754099 0.544684 O\n0.704876 0.655381 0.044811 O\n0.204875 0.344618 0.455189 O\n0.021079 0.164757 0.249348 O\n0.795676 0.245899 0.955316 O\n0.204325 0.754099 0.044684 O\n0.521079 0.835242 0.250652 O\n",
"nsites": 20,
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],
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"density": 7.4757070153340175,
"density_atomic": 0.08941310952214733,
"volume": 223.68084620797208,
"volume_molar": 6.735187705901601,
"formula_full": "Sm4 V2 Fe2 O12",
"formula_reduced": "Sm2VFeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-48458",
"created_at": "2022-09-04T14:36:21.253831Z",
"updated_at": "2022-09-04T14:36:21.253861Z",
"structure_string": "Mn6 O2 F10\n1.0\n0.000000 5.804903 -0.010893\n4.791449 0.000000 0.000000\n0.000000 -0.283571 -8.041623\nMn O F\n6 2 10\ndirect\n0.410142 0.471711 0.668240 Mn\n0.745848 0.517985 0.015828 Mn\n0.064633 0.518021 0.327104 Mn\n0.935367 0.018021 0.672896 Mn\n0.589857 0.971711 0.331759 Mn\n0.254152 0.017984 0.984171 Mn\n0.220496 0.193607 0.771777 O\n0.779504 0.693607 0.228222 O\n0.281925 0.812302 0.214473 F\n0.445917 0.702331 0.898158 F\n0.126885 0.695834 0.562128 F\n0.375412 0.292230 0.423942 F\n0.554083 0.202331 0.101841 F\n0.718075 0.312302 0.785526 F\n0.873115 0.195834 0.437871 F\n0.944728 0.795981 0.900905 F\n0.055272 0.295981 0.099094 F\n0.624587 0.792230 0.576057 F\n",
"nsites": 18,
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],
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"volume": 223.68367171007435,
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"formula_full": "Mn6 O2 F10",
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{
"id": "jvasp-100982",
"created_at": "2022-09-04T14:36:46.333512Z",
"updated_at": "2022-09-04T14:36:46.333527Z",
"structure_string": "In2 Sn6\n1.0\n6.756037 0.000000 0.000000\n-3.378018 5.850900 0.000000\n0.000000 0.000000 5.658944\nIn Sn\n2 6\ndirect\n0.333333 0.666667 0.749999 In\n0.666667 0.333333 0.250000 In\n0.164772 0.329543 0.250000 Sn\n0.670458 0.835228 0.250000 Sn\n0.164772 0.835228 0.250000 Sn\n0.835228 0.670458 0.749999 Sn\n0.329543 0.164772 0.749999 Sn\n0.835229 0.164772 0.749999 Sn\n",
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"volume": 223.69181384436922,
"volume_molar": 16.83879487288135,
"formula_full": "In2 Sn6",
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"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-21885",
"created_at": "2022-09-04T14:37:33.519412Z",
"updated_at": "2022-09-04T14:37:33.519446Z",
"structure_string": "Ho4 Zn4 Rh4\n1.0\n4.000518 0.000000 0.000000\n-0.000000 6.906200 0.000000\n0.000000 0.000000 8.096619\nHo Zn Rh\n4 4 4\ndirect\n0.250000 0.540690 0.183492 Ho\n0.750000 0.459310 0.816508 Ho\n0.250000 0.040690 0.316508 Ho\n0.750000 0.959310 0.683492 Ho\n0.250000 0.136195 0.935780 Zn\n0.750000 0.863805 0.064220 Zn\n0.250000 0.636195 0.564220 Zn\n0.750000 0.363805 0.435780 Zn\n0.750000 0.747667 0.376682 Rh\n0.250000 0.252333 0.623318 Rh\n0.750000 0.247667 0.123318 Rh\n0.250000 0.752333 0.876682 Rh\n",
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"formula_full": "Ho4 Zn4 Rh4",
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{
"id": "jvasp-57388",
"created_at": "2022-09-04T14:36:56.760853Z",
"updated_at": "2022-09-04T14:36:56.760874Z",
"structure_string": "Mn2 Bi2 As2 O10\n1.0\n5.384360 -0.055041 0.033692\n-2.311436 6.531659 -0.009990\n-0.737135 -2.683252 6.377986\nMn Bi As O\n2 2 2 10\ndirect\n0.675023 0.782457 0.636813 Mn\n0.324978 0.217544 0.363187 Mn\n0.924041 0.484437 0.245030 Bi\n0.075959 0.515564 0.754971 Bi\n0.352113 0.119872 0.822003 As\n0.647888 0.880129 0.177998 As\n0.729785 0.448414 0.496273 O\n0.568344 0.702438 0.916819 O\n0.431657 0.297563 0.083182 O\n0.224024 0.221266 0.656233 O\n0.270215 0.551587 0.503727 O\n0.775976 0.778734 0.343767 O\n0.356331 0.905487 0.240318 O\n0.090284 0.870679 0.784514 O\n0.643669 0.094513 0.759682 O\n0.909717 0.129322 0.215486 O\n",
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{
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"structure_string": "Ag2 Pb6\n1.0\n3.403433 -5.894919 -0.000000\n3.403433 5.894919 0.000000\n0.000000 0.000000 5.575707\nAg Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.658078 0.829039 0.250000 Pb\n0.170960 0.829039 0.250000 Pb\n0.170961 0.341921 0.250000 Pb\n0.341921 0.170961 0.750000 Pb\n0.829039 0.170960 0.750000 Pb\n0.829039 0.658078 0.750000 Pb\n",
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"spacegroup": 194
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{
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"created_at": "2022-09-04T14:38:04.293983Z",
"updated_at": "2022-09-04T14:38:04.293997Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n0.000000 4.867408 -0.037985\n5.679691 0.000000 0.000000\n0.000000 -0.368057 -8.090020\nLi V C O\n4 2 4 12\ndirect\n0.231965 0.263952 0.547509 Li\n0.768035 0.763952 0.452492 Li\n0.731965 0.236051 0.047508 Li\n0.268035 0.736050 0.952492 Li\n0.250001 -0.000002 0.249997 V\n0.749999 0.499998 0.750003 V\n0.254073 0.209469 0.883844 C\n0.745926 0.709469 0.116156 C\n0.754073 0.290535 0.383845 C\n0.245927 0.790534 0.616155 C\n0.005522 0.751536 0.116986 O\n-0.005523 0.251536 0.883014 O\n0.899640 0.225995 0.261155 O\n0.874069 0.402690 0.508306 O\n0.625933 0.597312 0.991695 O\n0.374067 0.097312 0.008305 O\n0.505521 0.748466 0.616987 O\n0.494479 0.248467 0.383014 O\n0.399639 0.274007 0.761156 O\n0.100360 0.725995 0.738846 O\n0.600361 0.774006 0.238845 O\n0.125931 0.902690 0.491695 O\n",
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"formula_full": "Li4 V2 C4 O12",
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}
]
}