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{
"id": "jvasp-51002",
"created_at": "2022-09-04T14:37:11.009758Z",
"updated_at": "2022-09-04T14:37:11.009777Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.701450 -0.019886 -0.144190\n1.453790 6.258307 -0.170138\n0.915361 2.694504 6.664478\nMo H O\n2 4 8\ndirect\n0.224155 0.154228 0.793258 Mo\n0.775845 0.845771 0.206742 Mo\n0.522149 0.766393 0.677876 H\n0.220541 0.669353 0.838658 H\n0.779459 0.330647 0.161342 H\n0.477851 0.233606 0.322124 H\n0.252635 0.247137 0.540018 O\n0.747365 0.752862 0.459982 O\n0.252938 0.935406 0.131372 O\n0.747062 0.064593 0.868628 O\n0.114965 0.402854 0.840723 O\n0.885035 0.597145 0.159277 O\n0.364199 0.791936 0.788736 O\n0.635801 0.208063 0.211264 O\n",
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{
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"structure_string": "Mn9 Cd1 O10\n1.0\n-4.459638 2.237075 2.237075\n2.229856 -4.485015 6.722165\n4.459712 2.237150 2.237150\nMn Cd O\n9 1 10\ndirect\n0.500001 0.397154 0.301424 Mn\n0.000000 0.002951 0.998525 Mn\n0.500001 0.003182 0.498409 Mn\n-0.000000 0.597049 0.201475 Mn\n0.000000 0.203845 0.398077 Mn\n0.500001 0.202846 0.898577 Mn\n0.500001 0.596817 0.701592 Mn\n0.000000 0.396154 0.801923 Mn\n-0.000000 0.799999 0.600000 Mn\n0.500000 0.799999 0.100001 Cd\n0.757891 0.010777 0.253017 O\n0.748476 0.401039 0.051575 O\n0.748477 0.198961 0.652614 O\n0.757891 0.589222 0.463795 O\n0.251525 0.198961 0.148426 O\n0.237420 0.799999 0.362022 O\n0.762581 0.799999 0.837980 O\n0.242110 0.010777 0.736206 O\n0.251525 0.401039 0.547387 O\n0.242110 0.589222 0.946984 O\n",
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"formula_full": "Mn9 Cd1 O10",
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{
"id": "jvasp-117235",
"created_at": "2022-09-04T14:38:49.523465Z",
"updated_at": "2022-09-04T14:38:49.523488Z",
"structure_string": "Ni4 Ge4 N8\n1.0\n5.382604 -0.000000 0.000000\n0.000000 6.436040 0.000000\n0.000000 -0.000000 5.164328\nNi Ge N\n4 4 8\ndirect\n0.576096 0.876945 0.997025 Ni\n0.423903 0.123055 0.497024 Ni\n0.923903 0.376945 0.497024 Ni\n0.076096 0.623055 0.997025 Ni\n0.578220 0.375663 0.998443 Ge\n0.421779 0.624337 0.498443 Ge\n0.921778 0.875663 0.498443 Ge\n0.078221 0.124337 0.998443 Ge\n0.573098 0.385416 0.363589 N\n0.426901 0.614584 0.863590 N\n0.926901 0.885416 0.863590 N\n0.073099 0.114584 0.363589 N\n0.591991 0.862820 0.381945 N\n0.408008 0.137180 0.881946 N\n0.908007 0.362820 0.881946 N\n0.091992 0.637180 0.381945 N\n",
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"formula_full": "Ni4 Ge4 N8",
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"formula_anonymous": "ABC2",
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"spacegroup": 33
},
{
"id": "jvasp-46174",
"created_at": "2022-09-04T14:38:11.515511Z",
"updated_at": "2022-09-04T14:38:11.515543Z",
"structure_string": "Rb1 Li7 Ni2 O6\n1.0\n3.646610 -0.002704 0.001012\n-1.819665 4.978325 -0.022224\n-0.003087 -0.467543 9.859651\nRb Li Ni O\n1 7 2 6\ndirect\n0.010796 0.022222 0.007649 Rb\n0.180018 0.360663 0.259828 Li\n0.744831 0.490239 0.096001 Li\n0.223400 0.447408 0.580649 Li\n0.742768 0.486141 0.410717 Li\n0.277015 0.554565 0.895751 Li\n0.825227 0.650953 0.724716 Li\n0.468801 0.937791 0.534675 Li\n0.576277 0.153054 0.755331 Ni\n0.432956 0.866513 0.263071 Ni\n0.613955 0.228543 0.240846 O\n0.657661 0.315909 0.586572 O\n0.709531 0.419612 0.891018 O\n0.316449 0.633495 0.108477 O\n0.321686 0.643982 0.409531 O\n0.391233 0.782949 0.723095 O\n",
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"elements": [
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"formula_full": "Rb1 Li7 Ni2 O6",
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{
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"created_at": "2022-09-04T14:37:19.240486Z",
"updated_at": "2022-09-04T14:37:19.240508Z",
"structure_string": "Mg2 Mn4 O10\n1.0\n0.000000 4.478341 -0.000128\n3.490365 0.000000 0.000000\n0.000000 -0.000397 -11.446555\nMg Mn O\n2 4 10\ndirect\n0.092230 0.499999 0.750008 Mg\n0.907770 0.000000 0.249993 Mg\n0.550404 0.000000 0.900830 Mn\n0.449595 0.499999 0.099171 Mn\n0.449597 0.499999 0.400826 Mn\n0.550403 0.000000 0.599174 Mn\n0.594255 0.499999 0.249998 O\n0.405745 0.000000 0.750002 O\n0.432736 0.499999 0.923859 O\n0.567263 0.000000 0.076142 O\n0.432723 0.499999 0.576145 O\n0.567277 0.000000 0.423856 O\n0.923419 0.000000 0.633992 O\n0.076581 0.499999 0.366009 O\n0.076576 0.499999 0.133982 O\n0.923423 0.000000 0.866019 O\n",
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"volume": 178.92161286555267,
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"formula_full": "Mg2 Mn4 O10",
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"spacegroup": 59
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{
"id": "jvasp-11687",
"created_at": "2022-09-04T14:38:05.786523Z",
"updated_at": "2022-09-04T14:38:05.786550Z",
"structure_string": "Fe2 P2 O7\n1.0\n4.598571 0.035111 0.072468\n-0.813648 5.148980 0.031369\n-0.771834 -1.405187 5.164821\nFe P O\n2 2 7\ndirect\n0.540486 0.604527 0.309874 Fe\n0.517780 0.257864 0.690390 Fe\n0.125011 0.715678 0.784197 P\n0.933439 0.146701 0.215616 P\n0.826016 0.551683 0.627364 O\n0.308895 0.866840 0.628071 O\n0.308337 0.549382 0.921280 O\n0.029248 0.931616 0.999512 O\n0.232439 0.310442 0.372663 O\n0.749742 0.995091 0.371458 O\n0.750006 0.313273 0.078977 O\n",
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],
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"density": 3.855744732222102,
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"volume": 123.01262821189637,
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"formula_full": "Fe2 P2 O7",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 2
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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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],
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"volume": 223.6610040588057,
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"formula_full": "Ca2 Co2 Si4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-54718",
"created_at": "2022-09-04T14:36:54.322490Z",
"updated_at": "2022-09-04T14:36:54.322507Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.697273 -0.059734 -0.227990\n1.519214 6.242075 -0.221294\n1.107382 2.712305 6.633444\nMo H O\n2 4 8\ndirect\n0.232213 0.148190 0.792003 Mo\n0.782853 0.839590 0.205502 Mo\n0.485132 0.227552 0.320584 H\n0.529934 0.760235 0.676920 H\n0.228390 0.663239 0.838002 H\n0.786695 0.324540 0.159508 H\n0.261294 0.241081 0.538783 O\n0.753754 0.746694 0.458723 O\n0.260136 0.929251 0.130116 O\n0.754935 0.058532 0.867390 O\n0.122648 0.396926 0.839155 O\n0.892434 0.590857 0.158348 O\n0.372548 0.785635 0.788026 O\n0.642546 0.202140 0.209491 O\n",
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],
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"volume": 156.56324838454404,
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"formula_full": "Mo2 H4 O8",
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"spacegroup": 2
},
{
"id": "jvasp-112765",
"created_at": "2022-09-04T14:38:42.232116Z",
"updated_at": "2022-09-04T14:38:42.232135Z",
"structure_string": "Li4 Ni4 Bi2 O12\n1.0\n5.332028 -0.009484 -0.005323\n-2.613236 4.647761 -0.005445\n0.000311 0.000843 9.937691\nLi Ni Bi O\n4 4 2 12\ndirect\n0.650190 0.151673 0.749958 Li\n0.848300 0.349837 0.250045 Li\n0.153487 0.652004 0.749985 Li\n0.348016 0.846489 0.250017 Li\n0.837553 0.162429 0.499998 Ni\n0.333810 0.666207 -0.000001 Ni\n0.662457 0.337563 -0.000002 Ni\n0.166174 0.833802 0.499998 Ni\n0.996889 0.003134 0.000006 Bi\n0.503113 0.496868 0.500004 Bi\n0.970162 0.343145 0.886780 O\n0.656866 0.029857 0.113219 O\n0.029877 0.657664 0.109296 O\n0.843723 0.470734 0.613235 O\n0.529247 0.156266 0.386765 O\n0.145798 0.132258 0.600793 O\n0.867713 0.854172 0.399207 O\n0.631404 0.644928 0.899198 O\n0.355102 0.368624 0.100800 O\n0.157093 0.529311 0.390691 O\n0.342346 0.970141 0.890703 O\n0.470671 0.842894 0.609310 O\n",
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],
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"spacegroup": 20
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{
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"created_at": "2022-09-04T14:36:17.761075Z",
"updated_at": "2022-09-04T14:36:17.761120Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n0.000000 5.350511 0.125396\n4.747829 0.000000 0.000000\n0.000000 -0.524988 -9.697320\nLi Fe Si O\n4 2 4 12\ndirect\n0.648924 0.198018 0.336252 Li\n0.839763 0.699196 0.487896 Li\n0.160236 0.199195 0.512103 Li\n0.351075 0.698018 0.663747 Li\n0.731747 0.692685 0.137958 Fe\n0.268252 0.192685 0.862041 Fe\n0.115056 0.208498 0.177917 Si\n0.306767 0.706529 0.341667 Si\n0.693233 0.206529 0.658333 Si\n0.884944 0.708498 0.822083 Si\n0.871484 0.361688 0.786415 O\n0.721346 0.855048 0.681095 O\n0.400220 0.288683 0.673328 O\n0.803415 0.290156 0.513866 O\n0.196585 0.790157 0.486134 O\n0.259774 0.297025 0.046476 O\n0.278653 0.355048 0.318904 O\n0.128515 0.861688 0.213585 O\n0.825302 0.298178 0.184768 O\n0.174698 0.798178 0.815232 O\n0.599779 0.788683 0.326672 O\n0.740226 0.797025 0.953524 O\n",
"nsites": 22,
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],
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"volume": 246.0314824372765,
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"formula_full": "Li4 Fe2 Si4 O12",
"formula_reduced": "Li2Fe(SiO3)2",
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},
{
"id": "jvasp-119715",
"created_at": "2022-09-04T14:38:50.456675Z",
"updated_at": "2022-09-04T14:38:50.456702Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.614628 -0.051791 -0.078871\n-2.796785 4.901179 -2.144666\n0.096829 0.024956 7.341067\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.636381 0.237335 0.317205 Cr\n0.363619 0.762666 0.682795 Cr\n0.000000 0.000000 0.500000 Ag\n0.241899 0.494560 0.957925 H\n0.701202 0.432552 0.800211 H\n0.758102 0.505441 0.042075 H\n0.298799 0.567449 0.199789 H\n0.170485 0.919801 0.744614 O\n0.777407 0.577579 0.937812 O\n0.222594 0.422422 0.062188 O\n0.607999 0.298785 0.547904 O\n0.829515 0.080200 0.255387 O\n0.680227 0.967474 0.828466 O\n0.319774 0.032527 0.171534 O\n0.209876 0.473491 0.712455 O\n0.790124 0.526510 0.287545 O\n0.392001 0.701217 0.452096 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.08941677104998472,
"volume": 201.3045180298207,
"volume_molar": 6.7349119066641014,
"formula_full": "Sc1 Cr2 Ag1 H4 O10",
"formula_reduced": "ScCr2Ag(H2O5)2",
"formula_anonymous": "ABC2D4E10",
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},
{
"id": "jvasp-112601",
"created_at": "2022-09-04T14:38:41.692268Z",
"updated_at": "2022-09-04T14:38:41.692288Z",
"structure_string": "Ca2 Al2 Si2 O10\n1.0\n5.252067 -0.002593 1.227906\n-1.901257 4.895860 1.227906\n0.020643 0.030146 6.975509\nCa Al Si O\n2 2 2 10\ndirect\n0.673158 0.326843 0.750001 Ca\n0.326842 0.673158 0.250001 Ca\n-0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.316054 0.683947 0.750001 Si\n0.683946 0.316055 0.250001 Si\n0.938195 0.061807 0.750000 O\n0.061805 0.938195 0.250001 O\n0.307131 0.884321 0.893776 O\n0.692869 0.115681 0.106225 O\n0.115680 0.692869 0.606225 O\n0.884320 0.307132 0.393776 O\n0.632136 0.757262 0.600988 O\n0.367864 0.242740 0.399013 O\n0.242739 0.367865 0.899013 O\n0.757261 0.632137 0.100988 O\n",
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],
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"volume": 178.9406026870711,
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"formula_full": "Ca2 Al2 Si2 O10",
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}
]
}