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{
"id": "jvasp-46119",
"created_at": "2022-09-04T14:38:07.404091Z",
"updated_at": "2022-09-04T14:38:07.404113Z",
"structure_string": "Na4 V2 P2 C2 O14\n1.0\n0.000000 5.206627 -0.013733\n6.411050 0.000000 0.000000\n0.000000 -0.330734 -8.968660\nNa V P C O\n4 2 2 2 14\ndirect\n0.781313 0.226639 0.915934 Na\n0.255146 0.471724 0.728419 Na\n0.744855 0.971724 0.271580 Na\n0.218688 0.726639 0.084066 Na\n0.784468 0.759281 0.662484 V\n0.215533 0.259281 0.337516 V\n0.717369 0.253524 0.574846 P\n0.282632 0.753524 0.425153 P\n0.706755 0.749186 0.933608 C\n0.293247 0.249186 0.066391 C\n0.478093 0.236369 0.168774 O\n0.228768 0.562886 0.321567 O\n0.210205 0.943088 0.323332 O\n0.878667 0.243993 0.434894 O\n0.571672 0.766068 0.469226 O\n0.428330 0.266068 0.530774 O\n0.939467 0.750790 0.880192 O\n0.789796 0.443088 0.676668 O\n0.771234 0.062886 0.678433 O\n0.521908 0.736369 0.831226 O\n0.060534 0.250790 0.119808 O\n0.332665 0.264469 0.928576 O\n0.121335 0.743993 0.565106 O\n0.667336 0.764469 0.071424 O\n",
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{
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.312071 -0.000000 0.000000\n-1.656034 2.868301 -0.000026\n0.000000 -0.000349 34.660863\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333358 0.666716 0.717829 Te\n0.333336 0.666673 0.607446 Te\n0.333322 0.666642 0.099005 Mo\n0.666676 0.333352 0.662676 Mo\n0.333340 0.666679 0.461539 W\n0.666682 0.333363 0.279718 W\n0.666668 0.333334 0.412912 Se\n0.666638 0.333275 0.510178 Se\n0.333353 0.666707 0.324002 S\n0.666616 0.333229 0.054989 S\n0.666662 0.333322 0.143070 S\n0.333353 0.666706 0.235385 S\n",
"nsites": 12,
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],
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"density_atomic": 0.03644328454228104,
"volume": 329.2787725013576,
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"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
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"spacegroup": 156
},
{
"id": "jvasp-44769",
"created_at": "2022-09-04T14:38:12.249540Z",
"updated_at": "2022-09-04T14:38:12.249563Z",
"structure_string": "Li4 Ti3 Cr3 W2 O16\n1.0\n-5.904245 -0.000313 0.000236\n2.951777 5.082692 -0.018585\n-0.000267 -0.151382 -9.656281\nLi Ti Cr W O\n4 3 3 2 16\ndirect\n0.665953 0.331932 0.899900 Li\n0.997289 0.994588 0.991080 Li\n0.994767 0.989530 0.495086 Li\n0.333706 0.667434 0.404040 Li\n0.340119 0.175961 0.217436 Ti\n0.835820 0.175968 0.217436 Ti\n0.169706 0.339432 0.716496 Ti\n0.170278 0.830642 0.712324 Cr\n0.660345 0.830642 0.712323 Cr\n0.830299 0.660622 0.210971 Cr\n0.666277 0.332575 0.487996 W\n0.336176 0.672372 0.986519 W\n0.165924 0.331868 0.099219 O\n0.166206 0.834457 0.093361 O\n0.330343 0.660714 0.604646 O\n0.482455 0.519845 0.843322 O\n0.037363 0.519842 0.843321 O\n0.830892 0.661802 0.596588 O\n0.965385 0.488095 0.341728 O\n0.516907 0.033837 0.341919 O\n0.835257 0.167444 0.597369 O\n0.000368 0.000756 0.808108 O\n0.999604 0.999233 0.311312 O\n0.663453 0.326931 0.104058 O\n0.481735 0.963487 0.838816 O\n0.332174 0.167448 0.597372 O\n0.522685 0.488091 0.341729 O\n0.668232 0.834459 0.093359 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09662257458377516,
"volume": 289.7873516682483,
"volume_molar": 6.232643650763613,
"formula_full": "Li4 Ti3 Cr3 W2 O16",
"formula_reduced": "Li4Ti3Cr3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
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{
"id": "jvasp-44367",
"created_at": "2022-09-04T14:38:06.444545Z",
"updated_at": "2022-09-04T14:38:06.444584Z",
"structure_string": "Li4 V2 B2 P2 O14\n1.0\n0.000000 5.173768 -0.048194\n6.147378 0.000000 0.000000\n0.000000 -0.523144 -8.679864\nLi V B P O\n4 2 2 2 14\ndirect\n0.744056 0.473527 0.193062 Li\n0.744056 0.026473 0.193062 Li\n0.255946 0.526473 0.806937 Li\n0.255946 0.973527 0.806937 Li\n0.204253 0.250000 0.323637 V\n0.795748 0.750000 0.676362 V\n0.256963 0.250000 0.050656 B\n0.743038 0.750000 0.949343 B\n0.289713 0.750000 0.439644 P\n0.710288 0.250000 0.560355 P\n0.540884 0.750000 0.830516 O\n0.799079 0.052560 0.660602 O\n0.799079 0.447440 0.660602 O\n0.154637 0.750000 0.593104 O\n0.415948 0.250000 0.530325 O\n0.584054 0.750000 0.469674 O\n0.019763 0.250000 0.128360 O\n0.200922 0.552561 0.339398 O\n0.200922 0.947440 0.339398 O\n0.459117 0.250000 0.169484 O\n0.980238 0.750000 0.871639 O\n0.715506 0.750000 0.099087 O\n0.845364 0.250000 0.406895 O\n0.284495 0.250000 0.900912 O\n",
"nsites": 24,
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],
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"density_atomic": 0.08688757881667888,
"volume": 276.2189984673963,
"volume_molar": 6.93095703898702,
"formula_full": "Li4 V2 B2 P2 O14",
"formula_reduced": "Li2VBPO7",
"formula_anonymous": "ABCD2E7",
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},
{
"id": "jvasp-112354",
"created_at": "2022-09-04T14:38:26.457323Z",
"updated_at": "2022-09-04T14:38:26.457350Z",
"structure_string": "Nb2 Bi3 Pb2 Cl1 O11\n1.0\n3.937556 0.000000 0.000000\n0.000000 3.937556 0.000000\n-0.000000 -0.000000 19.496600\nNb Bi Pb Cl O\n2 3 2 1 11\ndirect\n0.500000 0.500000 0.883472 Nb\n0.500000 0.500000 0.116528 Nb\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.599837 Bi\n0.500000 0.500000 0.400163 Bi\n0.000000 0.000000 0.728561 Pb\n0.000000 0.000000 0.271439 Pb\n0.000000 0.000000 0.500000 Cl\n0.500000 -0.000000 0.094572 O\n-0.000000 0.500000 0.905428 O\n0.500000 -0.000000 0.905428 O\n-0.000000 0.500000 0.343613 O\n0.500000 0.500000 0.209599 O\n-0.000000 0.500000 0.656387 O\n0.500000 -0.000000 0.656387 O\n-0.000000 0.500000 0.094572 O\n0.500000 0.500000 0.790401 O\n0.500000 -0.000000 0.343613 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Bi-Cl-Nb-O-Pb",
"density": 7.902725439397752,
"density_atomic": 0.06285520288640276,
"volume": 302.2820566554913,
"volume_molar": 9.580974181061388,
"formula_full": "Nb2 Bi3 Pb2 Cl1 O11",
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},
{
"id": "jvasp-44648",
"created_at": "2022-09-04T14:38:11.461343Z",
"updated_at": "2022-09-04T14:38:11.461368Z",
"structure_string": "K4 V2 P2 C2 O14\n1.0\n0.000000 5.548748 -0.058899\n6.670525 0.000000 0.000000\n0.000000 -0.080823 -9.661845\nK V P C O\n4 2 2 2 14\ndirect\n0.244198 0.475410 0.240853 K\n0.244198 0.024590 0.240853 K\n0.755803 0.524591 0.759147 K\n0.755803 0.975410 0.759147 K\n0.775680 0.750001 0.358163 V\n0.224321 0.250000 0.641837 V\n0.722187 0.250000 0.432759 P\n0.277814 0.750001 0.567240 P\n0.725686 0.750001 0.102783 C\n0.274315 0.250000 0.897216 C\n0.453166 0.250000 0.806133 O\n0.229981 0.940446 0.655130 O\n0.229981 0.559555 0.655130 O\n0.890490 0.250000 0.561091 O\n0.547369 0.750001 0.520627 O\n0.452631 0.250000 0.479373 O\n0.936182 0.750001 0.165519 O\n0.770020 0.440446 0.344870 O\n0.770020 0.059555 0.344870 O\n0.546835 0.750001 0.193867 O\n0.063819 0.250000 0.834481 O\n0.303733 0.250000 0.024844 O\n0.109511 0.750001 0.438909 O\n0.696268 0.750001 0.975156 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "C-K-O-P-V",
"density": 2.638303479478798,
"density_atomic": 0.06710541964834948,
"volume": 357.6462247873045,
"volume_molar": 8.97414961646562,
"formula_full": "K4 V2 P2 C2 O14",
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"formula_anonymous": "ABCD2E7",
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{
"id": "jvasp-48230",
"created_at": "2022-09-04T14:38:06.735740Z",
"updated_at": "2022-09-04T14:38:06.735753Z",
"structure_string": "Li4 Cr3 Co3 Ni2 O16\n1.0\n5.637329 -0.018828 -0.064784\n-2.789239 -4.899075 0.064317\n0.105433 0.062074 -9.283759\nLi Cr Co Ni O\n4 3 3 2 16\ndirect\n0.330680 0.669300 0.891559 Li\n0.008782 0.991193 0.996490 Li\n0.012295 0.987665 0.495868 Li\n0.658863 0.341127 0.398108 Li\n0.166121 0.347346 0.210755 Cr\n0.652638 0.833870 0.210755 Cr\n0.833644 0.166330 0.707021 Cr\n0.345894 0.165528 0.715080 Co\n0.834444 0.654080 0.715079 Co\n0.170192 0.829796 0.212282 Co\n0.331870 0.668108 0.490650 Ni\n0.665380 0.334602 0.984717 Ni\n0.835592 0.164393 0.103203 O\n0.328840 0.167819 0.103340 O\n0.669919 0.330053 0.602707 O\n0.959018 0.477578 0.841075 O\n0.522401 0.040959 0.841076 O\n0.167338 0.832633 0.604313 O\n0.474941 0.970064 0.337010 O\n0.474007 0.525985 0.341189 O\n0.678292 0.836023 0.607501 O\n0.003593 0.996384 0.809984 O\n-0.004200 0.004191 0.308112 O\n0.333537 0.666445 0.096439 O\n0.519586 0.480389 0.835658 O\n0.163943 0.321669 0.607502 O\n0.029931 0.525054 0.337014 O\n0.832163 0.671143 0.103340 O\n",
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"density": 4.74507097088571,
"density_atomic": 0.10901783361762848,
"volume": 256.8387122625075,
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"formula_full": "Li4 Cr3 Co3 Ni2 O16",
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{
"id": "jvasp-36725",
"created_at": "2022-09-04T14:38:06.430017Z",
"updated_at": "2022-09-04T14:38:06.430045Z",
"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.581167 0.014934\n7.470569 0.000000 0.000000\n0.000000 -2.703286 -4.941661\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.356836 0.765507 0.721274 K\n0.643164 0.265507 0.278727 K\n0.995009 0.513349 0.006024 Ca\n0.004991 0.013349 0.993977 Ca\n0.679058 0.755268 0.372354 Si\n0.320942 0.255268 0.627647 Si\n0.963881 0.998239 0.464548 H\n0.036119 0.498239 0.535453 H\n0.344797 0.764360 0.212898 O\n0.655203 0.264360 0.787103 O\n0.812503 0.759739 0.703952 O\n0.187497 0.259739 0.296049 O\n0.804612 0.588168 0.277045 O\n0.195388 0.088168 0.722956 O\n0.810843 0.938370 0.291403 O\n0.189157 0.438370 0.708598 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.07776863985042445,
"volume": 205.73845743957258,
"volume_molar": 7.743662190289846,
"formula_full": "K2 Ca2 Si2 H2 O8",
"formula_reduced": "KCaSiHO4",
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{
"id": "jvasp-98619",
"created_at": "2022-09-04T14:35:51.689086Z",
"updated_at": "2022-09-04T14:35:51.689110Z",
"structure_string": "Sb4 Ru2 C12 O12 F24\n1.0\n8.058036 -0.000000 -0.000000\n-0.000000 8.058036 0.000000\n-0.000000 -0.000000 12.135168\nSb Ru C O F\n4 2 12 12 24\ndirect\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.785784 0.869256 0.000000 C\n0.285784 0.630744 0.500000 C\n0.714216 0.369256 0.500000 C\n0.630744 0.714216 0.500000 C\n0.869256 0.214216 0.000000 C\n0.130744 0.785784 0.000000 C\n0.000000 0.000000 0.833919 C\n0.500000 0.500000 0.333919 C\n0.500000 0.500000 0.666081 C\n0.000000 0.000000 0.166081 C\n0.369256 0.285784 0.500000 C\n0.214216 0.130744 0.000000 C\n0.500000 0.500000 0.759600 O\n0.703522 0.834640 0.500000 O\n0.000000 0.000000 0.740400 O\n0.000000 0.000000 0.259600 O\n0.500000 0.500000 0.240400 O\n0.296479 0.165360 0.500000 O\n0.165360 0.703522 0.500000 O\n0.834640 0.296479 0.500000 O\n0.203521 0.665361 0.000000 O\n0.796479 0.334640 0.000000 O\n0.334640 0.203521 0.000000 O\n0.665361 0.796479 0.000000 O\n0.888177 0.624101 0.863133 F\n0.667908 0.832093 0.250000 F\n0.332093 0.167908 0.250000 F\n0.611824 0.124101 0.636867 F\n0.388177 0.875900 0.636867 F\n0.624101 0.111824 0.863133 F\n0.124101 0.388177 0.636867 F\n0.875900 0.611824 0.636867 F\n0.111824 0.375900 0.863133 F\n0.888177 0.624101 0.136867 F\n0.832093 0.332093 0.250000 F\n0.611824 0.124101 0.363133 F\n0.375900 0.888177 0.136867 F\n0.875900 0.611824 0.363133 F\n0.124101 0.388177 0.363133 F\n0.111824 0.375900 0.136867 F\n0.624101 0.111824 0.136867 F\n0.667908 0.832093 0.750000 F\n0.167908 0.667908 0.750000 F\n0.388177 0.875900 0.363133 F\n0.167908 0.667908 0.250000 F\n0.332093 0.167908 0.750000 F\n0.375900 0.888177 0.863133 F\n0.832093 0.332093 0.750000 F\n",
"nsites": 54,
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"elements": [
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],
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"density": 3.1215984506010837,
"density_atomic": 0.0685313930834859,
"volume": 787.9600511581086,
"volume_molar": 8.787419150612836,
"formula_full": "Sb4 Ru2 C12 O12 F24",
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{
"id": "jvasp-89538",
"created_at": "2022-09-04T14:36:02.030186Z",
"updated_at": "2022-09-04T14:36:02.030214Z",
"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
"nsites": 30,
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"elements": [
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],
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"volume": 438.15050241537995,
"volume_molar": 8.795346665367127,
"formula_full": "Hg2 H16 C4 Br6 N2",
"formula_reduced": "HgH8C2Br3N",
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"spacegroup": 11
},
{
"id": "jvasp-98423",
"created_at": "2022-09-04T14:36:04.900819Z",
"updated_at": "2022-09-04T14:36:04.900839Z",
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"elements": [
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"formula_full": "Dy1 H9 C5 N2 O8",
"formula_reduced": "DyH9C5(NO4)2",
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{
"id": "jvasp-87190",
"created_at": "2022-09-04T14:35:53.258682Z",
"updated_at": "2022-09-04T14:35:53.258700Z",
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"formula_reduced": "TlFeC3NO4",
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}