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{
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{
"id": "jvasp-48301",
"created_at": "2022-09-04T14:36:55.158638Z",
"updated_at": "2022-09-04T14:36:55.158660Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.833116 4.628459 0.000000\n2.833116 0.000000 5.567487\n2.833116 4.628459 0.000000\nLi Fe P O\n2 2 2 8\ndirect\n0.436844 0.250000 0.436844 Li\n0.186844 0.750000 0.186844 Li\n0.808166 0.250000 0.808166 Fe\n0.558166 0.750000 0.558166 Fe\n0.129527 0.250000 0.129527 P\n0.879527 0.750000 0.879528 P\n0.798754 0.090685 0.245573 O\n0.322270 0.103926 0.133866 O\n0.737793 0.603926 0.218344 O\n0.836259 0.590686 0.708070 O\n0.133866 0.396074 0.322270 O\n0.245573 0.409315 0.798755 O\n0.708069 0.909315 0.836259 O\n0.218343 0.896074 0.737794 O\n",
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{
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"structure_string": "Ba2 La4 Cl16\n1.0\n9.696286 0.161124 -1.583731\n-6.986352 6.723800 -1.583210\n-0.063279 -0.159995 9.824969\nBa La Cl\n2 4 16\ndirect\n0.750002 0.249991 0.500044 Ba\n-0.000147 -0.000042 -0.000196 Ba\n0.296384 0.653673 0.081761 La\n0.346308 0.428074 0.642693 La\n0.785371 0.703619 0.357281 La\n0.571954 0.214669 0.918272 La\n0.544528 -0.003136 0.691200 Cl\n0.251895 0.171204 0.809607 Cl\n0.557723 0.748098 0.919337 Cl\n0.694268 0.762596 0.609511 Cl\n0.828875 0.638525 0.080683 Cl\n0.237456 0.846994 0.931746 Cl\n0.153039 0.084758 0.390518 Cl\n0.915252 0.305674 0.068252 Cl\n0.067469 0.353987 0.774237 Cl\n0.003083 0.694305 0.547728 Cl\n0.579930 0.293291 0.225792 Cl\n0.305729 0.853381 0.308854 Cl\n0.146566 0.455429 0.452319 Cl\n0.361552 0.442154 0.190346 Cl\n0.706734 0.932518 0.286518 Cl\n0.646023 0.420279 0.713499 Cl\n",
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{
"id": "jvasp-12694",
"created_at": "2022-09-04T14:38:11.546768Z",
"updated_at": "2022-09-04T14:38:11.546784Z",
"structure_string": "V2 Fe2 H4 O10\n1.0\n5.254026 -0.009432 -0.002749\n-1.604918 5.364483 -0.039290\n-0.562001 -1.496149 6.213884\nV Fe H O\n2 2 4 10\ndirect\n0.256105 0.618542 0.757081 V\n0.743895 0.381458 0.242918 V\n0.627726 0.206121 0.692112 Fe\n0.372274 0.793878 0.307888 Fe\n0.078197 0.116071 0.701500 H\n0.921804 0.883929 0.298499 H\n0.850941 0.851077 0.705181 H\n0.149059 0.148923 0.294818 H\n0.907005 0.519565 0.730478 O\n0.092996 0.480435 0.269521 O\n0.903018 0.041124 0.749227 O\n0.365831 0.871869 0.613286 O\n0.642060 0.644410 0.347581 O\n0.398766 0.740198 0.018586 O\n0.601234 0.259802 0.981413 O\n0.096982 0.958876 0.250772 O\n0.357941 0.355590 0.652418 O\n0.634170 0.128131 0.386713 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "V2 Fe2 H4 O10",
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"spacegroup": 2
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{
"id": "jvasp-10662",
"created_at": "2022-09-04T14:37:10.906061Z",
"updated_at": "2022-09-04T14:37:10.906080Z",
"structure_string": "Na4 Pd2 S4\n1.0\n3.575628 0.000000 0.000000\n-1.787814 5.164803 0.000000\n0.000000 0.000000 10.850584\nNa Pd S\n4 2 4\ndirect\n0.432281 0.864559 0.876027 Na\n0.567720 0.135440 0.376028 Na\n0.827188 0.654374 0.587958 Na\n0.172814 0.345625 0.087959 Na\n0.134696 0.269392 0.751256 Pd\n0.865305 0.730608 0.251256 Pd\n0.546402 0.092804 0.633128 S\n0.453599 0.907195 0.133128 S\n0.720979 0.441955 0.871629 S\n0.279023 0.558044 0.371629 S\n",
"nsites": 10,
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"volume": 200.3822292708366,
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{
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"created_at": "2022-09-04T14:38:52.683667Z",
"updated_at": "2022-09-04T14:38:52.683685Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n4.968608 -0.002472 -1.159946\n-0.194930 5.430150 -0.822464\n-0.019969 0.124452 11.293974\nLi V O F\n3 6 3 15\ndirect\n0.737425 0.352601 0.517939 Li\n0.932074 0.322454 0.812978 Li\n0.052201 0.475987 0.142722 Li\n-0.003115 0.993756 0.003649 V\n0.337772 0.342202 0.670951 V\n0.188357 0.167838 0.350510 V\n0.671480 0.665776 0.315237 V\n0.834114 0.837531 0.663779 V\n0.492165 0.503877 0.994637 V\n0.686397 0.584010 0.159299 O\n0.304083 0.420597 0.832463 O\n0.359818 0.252995 0.507210 O\n0.006657 0.866541 0.373684 F\n0.552778 0.048122 0.714378 F\n0.658057 0.800501 0.954500 F\n0.969554 0.111619 0.173330 F\n0.126662 0.633494 0.622009 F\n0.973357 0.155572 0.623442 F\n0.186900 0.690714 0.047109 F\n0.039740 0.947899 0.832814 F\n0.634813 0.714353 0.494477 F\n0.323419 0.215518 0.046332 F\n0.469031 0.968322 0.295894 F\n0.811850 0.310101 0.959766 F\n0.321382 0.466642 0.289637 F\n0.865246 0.367075 0.375605 F\n0.697585 0.526185 0.711542 F\n",
"nsites": 27,
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"elements": [
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"density_atomic": 0.08848974302459084,
"volume": 305.1201085813623,
"volume_molar": 6.80546756512388,
"formula_full": "Li3 V6 O3 F15",
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},
{
"id": "jvasp-34573",
"created_at": "2022-09-04T14:36:37.046304Z",
"updated_at": "2022-09-04T14:36:37.046320Z",
"structure_string": "Ba4 S12\n1.0\n5.071034 0.000000 0.000000\n0.000000 8.466338 0.000000\n0.000000 0.000000 10.066663\nBa S\n4 12\ndirect\n0.015678 0.500000 0.000000 Ba\n0.984321 0.000000 0.500000 Ba\n0.026680 0.000000 0.000000 Ba\n0.973319 0.500000 0.500000 Ba\n0.470428 0.245004 0.491724 S\n0.411079 0.186754 0.289512 S\n0.529571 0.254996 0.991723 S\n0.411079 0.813247 0.710487 S\n0.588920 0.686754 0.210488 S\n0.984370 0.750204 0.249544 S\n0.015629 0.250204 0.250456 S\n0.984370 0.249796 0.750456 S\n0.529571 0.745004 0.008276 S\n0.015629 0.749796 0.749544 S\n0.470428 0.754996 0.508276 S\n0.588920 0.313247 0.789512 S\n",
"nsites": 16,
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"elements": [
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"density": 3.588882461623769,
"density_atomic": 0.03702050404238152,
"volume": 432.1929269704974,
"volume_molar": 16.2670415105796,
"formula_full": "Ba4 S12",
"formula_reduced": "BaS3",
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"spacegroup": 18
},
{
"id": "jvasp-40129",
"created_at": "2022-09-04T14:37:19.429499Z",
"updated_at": "2022-09-04T14:37:19.429525Z",
"structure_string": "Ca2 Re2 H8 Cl2 O12\n1.0\n3.516902 7.117475 -0.000000\n-3.516902 7.117475 -0.000000\n0.000000 -0.000000 6.686298\nCa Re H Cl O\n2 2 8 2 12\ndirect\n0.412099 0.412099 0.250000 Ca\n0.587901 0.587901 0.750000 Ca\n0.242818 0.242818 0.750000 Re\n0.757183 0.757183 0.250000 Re\n0.839427 0.251395 0.066386 H\n0.160576 0.748605 0.566386 H\n0.748605 0.160576 0.933615 H\n0.251395 0.839427 0.433614 H\n0.160576 0.748605 0.933615 H\n0.839427 0.251395 0.433614 H\n0.251395 0.839427 0.066386 H\n0.748605 0.160576 0.566386 H\n0.116890 0.116890 0.250000 Cl\n0.883111 0.883111 0.750000 Cl\n0.316479 0.316479 0.540371 O\n0.683522 0.683522 0.040371 O\n0.683522 0.683522 0.459630 O\n0.316479 0.316479 0.959630 O\n0.372191 0.969251 0.750000 O\n0.627810 0.030750 0.250000 O\n0.030750 0.627810 0.250000 O\n0.969251 0.372191 0.750000 O\n0.706062 0.293938 0.500000 O\n0.293938 0.706062 0.000000 O\n0.293938 0.706062 0.500000 O\n0.706062 0.293938 0.000000 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.07767323736252314,
"volume": 334.73562945047064,
"volume_molar": 7.7531733766843685,
"formula_full": "Ca2 Re2 H8 Cl2 O12",
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"spacegroup": 63
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{
"id": "jvasp-68486",
"created_at": "2022-09-04T14:35:59.911421Z",
"updated_at": "2022-09-04T14:35:59.911441Z",
"structure_string": "Mg1 Mn1 Be1\n1.0\n1.358620 -2.353200 -0.000000\n1.358620 2.353200 0.000000\n0.000000 0.000000 6.385291\nMg Mn Be\n1 1 1\ndirect\n0.333333 0.666667 0.668810 Mg\n0.666667 0.333333 0.304134 Mn\n0.000000 0.000000 0.027056 Be\n",
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},
{
"id": "jvasp-39846",
"created_at": "2022-09-04T14:37:53.671455Z",
"updated_at": "2022-09-04T14:37:53.671478Z",
"structure_string": "Fe2 H8 Br6 N2\n1.0\n0.000000 7.416255 0.018044\n6.089898 0.000000 0.000000\n0.000000 -3.691278 -6.433235\nFe H Br N\n2 8 6 2\ndirect\n0.000041 0.013181 0.000034 Fe\n0.999959 0.513181 0.999968 Fe\n0.466256 0.790166 0.800412 H\n0.334276 0.788665 0.533321 H\n0.334332 0.565657 0.667566 H\n0.199141 0.788778 0.665369 H\n0.800859 0.288778 0.334632 H\n0.665724 0.288665 0.466681 H\n0.665668 0.065657 0.332435 H\n0.533743 0.290166 0.199589 H\n0.202802 0.264922 0.874001 Br\n0.671092 0.264892 0.797126 Br\n0.125876 0.264908 0.328756 Br\n0.797197 0.764922 0.126001 Br\n0.328908 0.764892 0.202875 Br\n0.874124 0.764909 0.671246 Br\n0.666518 0.235833 0.333352 N\n0.333481 0.735833 0.666649 N\n",
"nsites": 18,
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"elements": [
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{
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"created_at": "2022-09-04T14:36:02.120132Z",
"updated_at": "2022-09-04T14:36:02.120158Z",
"structure_string": "Au4 Se4 Cl28\n1.0\n0.000000 8.376473 0.032525\n9.991076 0.000000 0.000000\n0.000000 -3.859421 -11.602832\nAu Se Cl\n4 4 28\ndirect\n0.776453 0.079684 0.945292 Au\n0.223546 0.579685 0.554707 Au\n0.223546 0.920316 0.054707 Au\n0.776453 0.420316 0.445293 Au\n0.757104 0.705430 0.003014 Se\n0.242895 0.205430 0.496986 Se\n0.242895 0.294570 0.996986 Se\n0.757104 0.794570 0.503014 Se\n0.937541 0.252152 0.053253 Cl\n0.731796 0.299572 0.278188 Cl\n0.268204 0.799572 0.221811 Cl\n0.268204 0.700428 0.721811 Cl\n0.731796 0.200428 0.778188 Cl\n0.717076 0.950344 0.368755 Cl\n0.282924 0.049657 0.631244 Cl\n0.282924 0.450344 0.131244 Cl\n0.062459 0.752153 0.446746 Cl\n0.894393 0.911602 0.656592 Cl\n0.105607 0.411602 0.843407 Cl\n0.717076 0.549657 0.868755 Cl\n0.062459 0.747848 0.946746 Cl\n0.184595 0.040725 0.883445 Cl\n0.815405 0.959276 0.116555 Cl\n0.184595 0.459276 0.383445 Cl\n0.105607 0.088399 0.343408 Cl\n0.815405 0.540725 0.616554 Cl\n0.613753 0.907855 0.838330 Cl\n0.386247 0.407855 0.661669 Cl\n0.386246 0.092145 0.161670 Cl\n0.613753 0.592146 0.338330 Cl\n0.507794 0.810299 0.528872 Cl\n0.492205 0.310299 0.971127 Cl\n0.492205 0.189702 0.471127 Cl\n0.507794 0.689702 0.028872 Cl\n0.937541 0.247848 0.553253 Cl\n0.894393 0.588399 0.156592 Cl\n",
"nsites": 36,
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"elements": [
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],
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"volume": 969.7866024647575,
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{
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"created_at": "2022-09-04T14:38:54.292981Z",
"updated_at": "2022-09-04T14:38:54.293009Z",
"structure_string": "Ar1 Zr1\n1.0\n1.524203 -2.639995 0.000000\n1.524203 2.639995 0.000000\n0.000000 0.000000 7.539728\nAr Zr\n1 1\ndirect\n0.666665 0.333333 0.250000 Ar\n0.333333 0.666665 0.750000 Zr\n",
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"volume": 60.67804655345915,
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{
"id": "jvasp-12736",
"created_at": "2022-09-04T14:37:07.979997Z",
"updated_at": "2022-09-04T14:37:07.980014Z",
"structure_string": "As4 S2 O12\n1.0\n4.735681 0.000000 0.000000\n0.000000 4.753086 0.000000\n0.000000 0.000000 11.421365\nAs S O\n4 2 12\ndirect\n0.783948 0.810868 0.307885 As\n0.216052 0.810868 0.692114 As\n0.283948 0.189133 0.192115 As\n0.716052 0.189133 0.807885 As\n0.000000 0.799522 0.000000 S\n0.500000 0.200479 0.500000 S\n0.234890 0.995912 0.040722 O\n0.765110 0.995912 0.959278 O\n0.734890 0.004089 0.459278 O\n0.265110 0.004089 0.540722 O\n0.570035 0.867831 0.743321 O\n0.392678 0.368034 0.403145 O\n0.607322 0.368034 0.596854 O\n0.070035 0.132170 0.756678 O\n0.107322 0.631967 0.903145 O\n0.892678 0.631967 0.096854 O\n0.429965 0.867831 0.256678 O\n0.929965 0.132170 0.243321 O\n",
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"formula_full": "As4 S2 O12",
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"spacegroup": 18
}
]
}