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{
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{
"id": "jvasp-9510",
"created_at": "2022-09-04T14:37:09.057001Z",
"updated_at": "2022-09-04T14:37:09.057021Z",
"structure_string": "Mg2 Fe2 P2 O10\n1.0\n5.325459 0.040586 -0.008478\n-1.033583 5.232879 0.047639\n-1.777667 -2.123690 6.279611\nMg Fe P O\n2 2 2 10\ndirect\n0.384875 0.238426 0.809213 Mg\n0.757121 0.887788 0.319070 Mg\n-0.003263 0.508671 0.510273 Fe\n0.014689 0.484239 0.011628 Fe\n0.637361 0.827079 0.756097 P\n0.342970 0.130639 0.256960 P\n0.657682 0.604375 0.863165 O\n0.803642 0.809671 0.601803 O\n0.308613 0.284845 0.092218 O\n0.127104 0.154879 0.369545 O\n0.631622 0.233137 0.422997 O\n0.336265 0.835550 0.149080 O\n0.339865 0.816513 0.637082 O\n0.730080 0.109364 0.923992 O\n0.914770 0.579348 0.258609 O\n0.084591 0.414227 0.751135 O\n",
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"formula_full": "Mg2 Fe2 P2 O10",
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{
"id": "jvasp-95103",
"created_at": "2022-09-04T14:36:15.972268Z",
"updated_at": "2022-09-04T14:36:15.972286Z",
"structure_string": "Ca8 B16 H64\n1.0\n7.259829 0.000000 0.000000\n-0.000000 8.654662 0.000000\n0.000000 0.000000 13.118931\nCa B H\n8 16 64\ndirect\n0.690222 0.431964 0.885686 Ca\n0.309778 0.068036 0.385686 Ca\n0.809778 0.931964 0.114314 Ca\n0.190222 0.568036 0.614314 Ca\n0.309778 0.568036 0.114314 Ca\n0.690222 0.931964 0.614314 Ca\n0.809778 0.431964 0.385686 Ca\n0.190222 0.068036 0.885686 Ca\n0.358956 0.309564 0.987114 B\n0.962544 0.063435 0.716431 B\n0.141044 0.809564 0.012886 B\n0.641044 0.690435 0.012886 B\n0.858956 0.190435 0.987114 B\n0.462544 0.936565 0.783568 B\n0.537456 0.563435 0.283569 B\n0.037456 0.436565 0.216431 B\n0.641044 0.190435 0.487114 B\n0.037456 0.936565 0.283569 B\n0.358956 0.809564 0.512886 B\n0.962544 0.563435 0.783568 B\n0.858956 0.690435 0.512886 B\n0.462544 0.436565 0.716431 B\n0.537456 0.063435 0.216431 B\n0.141044 0.309564 0.487114 B\n0.091955 0.784362 0.101246 H\n0.091955 0.284362 0.398754 H\n0.681865 0.810909 0.970104 H\n0.815520 0.133813 0.709601 H\n0.726188 0.603054 0.517054 H\n0.585205 0.841621 0.769113 H\n0.001590 0.005384 0.363112 H\n0.051858 0.532632 0.285718 H\n0.908045 0.715638 0.601247 H\n0.681865 0.310909 0.529896 H\n0.181865 0.189091 0.529896 H\n0.591955 0.215638 0.398754 H\n0.511425 0.135647 0.535496 H\n0.501590 0.494616 0.363112 H\n0.226188 0.896945 0.517054 H\n0.914796 0.841621 0.269113 H\n0.498410 0.505383 0.636888 H\n0.318135 0.689091 0.470104 H\n0.011425 0.864353 0.964503 H\n0.184480 0.866187 0.290399 H\n0.684481 0.133813 0.209601 H\n0.051858 0.032632 0.214282 H\n0.011425 0.364353 0.535496 H\n0.184480 0.366187 0.209601 H\n0.408045 0.784362 0.601247 H\n0.988575 0.135647 0.035496 H\n0.815520 0.633813 0.790399 H\n0.001590 0.505383 0.136888 H\n0.226188 0.396946 0.982946 H\n0.488575 0.364353 0.035496 H\n0.414796 0.658379 0.269113 H\n0.488575 0.864353 0.464504 H\n0.085204 0.158379 0.730887 H\n0.998410 0.494616 0.863112 H\n0.273812 0.896945 0.017054 H\n0.511425 0.635647 0.964503 H\n0.498410 0.005384 0.863112 H\n0.726188 0.103054 0.982946 H\n0.501590 0.994616 0.136888 H\n0.914796 0.341621 0.230887 H\n0.085204 0.658379 0.769113 H\n0.988575 0.635647 0.464504 H\n0.315520 0.366187 0.709601 H\n0.818135 0.810909 0.470104 H\n0.818135 0.310909 0.029896 H\n0.448142 0.532632 0.785718 H\n0.998410 0.994616 0.636888 H\n0.773812 0.103054 0.482946 H\n0.448142 0.032632 0.714282 H\n0.591955 0.715638 0.101246 H\n0.948142 0.467368 0.714282 H\n0.551858 0.467368 0.214282 H\n0.908045 0.215638 0.898753 H\n0.273812 0.396946 0.482946 H\n0.773812 0.603054 0.017054 H\n0.408045 0.284362 0.898753 H\n0.948142 0.967368 0.785718 H\n0.551858 0.967368 0.285718 H\n0.181865 0.689091 0.970104 H\n0.315520 0.866187 0.790399 H\n0.585205 0.341621 0.730887 H\n0.318135 0.189091 0.029896 H\n0.414796 0.158379 0.230887 H\n0.684481 0.633813 0.290399 H\n",
"nsites": 88,
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],
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"volume_molar": 5.640832202621805,
"formula_full": "Ca8 B16 H64",
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{
"id": "jvasp-9511",
"created_at": "2022-09-04T14:37:09.123380Z",
"updated_at": "2022-09-04T14:37:09.123408Z",
"structure_string": "Mg2 Mn2 Si2 O10\n1.0\n5.044609 -0.288418 0.110981\n-1.483172 5.169285 -0.047282\n-1.486825 -2.257822 6.219795\nMg Mn Si O\n2 2 2 10\ndirect\n0.356522 0.217855 0.771505 Mg\n0.642545 0.783083 0.241251 Mg\n-0.000481 0.500490 0.506472 Mn\n-0.000464 0.500483 0.006466 Mn\n0.693223 0.822481 0.748228 Si\n0.305834 0.178517 0.264696 Si\n0.699687 0.636157 0.909889 O\n0.983671 0.855418 0.661815 O\n0.299371 0.364850 0.103046 O\n0.015378 0.145560 0.351114 O\n0.593432 0.294640 0.477032 O\n0.300476 0.872673 0.126214 O\n0.405586 0.706356 0.535930 O\n0.698584 0.128327 0.886713 O\n0.888292 0.558942 0.255056 O\n0.110756 0.442015 0.757872 O\n",
"nsites": 16,
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],
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"density": 3.883440152341981,
"density_atomic": 0.09987585297465404,
"volume": 160.19888214682277,
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"formula_full": "Mg2 Mn2 Si2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-95115",
"created_at": "2022-09-04T14:36:17.908056Z",
"updated_at": "2022-09-04T14:36:17.908087Z",
"structure_string": "Tl10 Hg3 Cl16\n1.0\n8.001061 0.000001 -2.695372\n-0.908009 7.949371 -2.695372\n0.033118 0.037115 13.321346\nTl Hg Cl\n10 3 16\ndirect\n0.455759 0.922986 0.178150 Tl\n0.264100 0.264100 0.528199 Tl\n0.922986 0.722390 0.178150 Tl\n0.077014 0.277609 0.821850 Tl\n0.744838 0.544240 0.821851 Tl\n0.722390 0.255162 0.178150 Tl\n0.735900 0.735899 0.471801 Tl\n0.277609 0.744837 0.821851 Tl\n0.255162 0.455759 0.178150 Tl\n0.544241 0.077013 0.821850 Tl\n0.000000 0.000000 0.000000 Hg\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.512572 0.348830 0.369466 Cl\n0.600225 0.600225 0.200451 Cl\n0.143105 0.979364 0.630535 Cl\n0.149053 0.671921 0.000000 Cl\n0.671921 0.850947 0.000000 Cl\n0.100449 0.100449 0.200898 Cl\n0.020635 0.512571 0.369466 Cl\n0.487428 0.651169 0.630535 Cl\n0.651170 0.143105 0.630535 Cl\n0.979364 0.487428 0.630535 Cl\n0.856895 0.020635 0.369466 Cl\n0.850947 0.328079 0.000000 Cl\n0.328079 0.149053 0.000000 Cl\n0.399775 0.399774 0.799549 Cl\n0.348830 0.856894 0.369466 Cl\n0.899551 0.899550 0.799102 Cl\n",
"nsites": 29,
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],
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"density_atomic": 0.03416250862692947,
"volume": 848.883795879674,
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"formula_full": "Tl10 Hg3 Cl16",
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"formula_anonymous": "A3B10C16",
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"spacegroup": 87
},
{
"id": "jvasp-9512",
"created_at": "2022-09-04T14:37:10.662387Z",
"updated_at": "2022-09-04T14:37:10.662420Z",
"structure_string": "Cr2 Si2 O10\n1.0\n5.036376 0.218231 0.191980\n-0.495311 5.003156 -0.083736\n-1.692296 -2.324915 6.737119\nCr Si O\n2 2 10\ndirect\n0.498762 0.949752 0.464119 Cr\n0.933945 0.501597 0.979035 Cr\n0.059383 0.891095 0.745834 Si\n0.969903 0.160082 0.284850 Si\n0.119732 0.200532 0.922035 O\n0.733736 0.824938 0.634157 O\n0.878176 0.855889 0.104391 O\n0.296547 0.205859 0.394037 O\n0.793631 0.158191 0.449632 O\n0.898381 0.418679 0.199905 O\n0.238166 0.872251 0.581708 O\n0.139826 0.649234 0.848413 O\n0.431702 0.695229 0.263936 O\n0.649771 0.382720 0.825723 O\n",
"nsites": 14,
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"elements": [
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"density": 3.1019728182189157,
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{
"id": "jvasp-95127",
"created_at": "2022-09-04T14:36:20.902109Z",
"updated_at": "2022-09-04T14:36:20.902135Z",
"structure_string": "Nd4 Al4 Ge8 O28\n1.0\n6.605615 0.000000 0.000000\n0.000000 7.232426 -0.856276\n0.000000 0.022752 11.467283\nNd Al Ge O\n4 4 8 28\ndirect\n0.351797 0.261570 0.025765 Nd\n0.148203 0.761570 0.525765 Nd\n0.851796 0.238430 0.474235 Nd\n0.648203 0.738430 0.974234 Nd\n0.601733 0.017017 0.229876 Al\n0.398266 0.982984 0.770123 Al\n0.101734 0.482983 0.270123 Al\n0.898266 0.517017 0.729876 Al\n0.410806 0.419494 0.720554 Ge\n0.342361 0.241495 0.451283 Ge\n0.157639 0.741496 0.951283 Ge\n0.589194 0.580506 0.279445 Ge\n0.089194 0.919495 0.220554 Ge\n0.910805 0.080506 0.779445 Ge\n0.657638 0.758505 0.548716 Ge\n0.842361 0.258505 0.048716 Ge\n0.659657 0.088415 0.084085 O\n0.551662 0.160590 0.365014 O\n0.051663 0.339410 0.134985 O\n0.448337 0.839410 0.634985 O\n0.948337 0.660590 0.865014 O\n0.159658 0.411585 0.415915 O\n0.379374 0.230442 0.803622 O\n0.500364 0.326189 0.573736 O\n0.879374 0.269558 0.696377 O\n0.620625 0.769558 0.196377 O\n0.120625 0.730443 0.303622 O\n0.181674 0.528455 0.686613 O\n0.681674 0.971546 0.813386 O\n0.818325 0.471545 0.313386 O\n0.318325 0.028455 0.186613 O\n0.617802 0.555674 0.777238 O\n0.340342 0.911585 0.915915 O\n0.117802 0.944326 0.722762 O\n0.882197 0.055674 0.277238 O\n0.173683 0.068556 0.475968 O\n0.673682 0.431444 0.024032 O\n0.826317 0.931444 0.524031 O\n0.326317 0.568556 0.975968 O\n-0.000364 0.826189 0.073736 O\n0.499635 0.673811 0.426264 O\n0.000364 0.173811 0.926264 O\n0.382198 0.444326 0.222762 O\n0.840341 0.588416 0.584084 O\n",
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"formula_full": "Nd4 Al4 Ge8 O28",
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{
"id": "jvasp-9513",
"created_at": "2022-09-04T14:36:43.632109Z",
"updated_at": "2022-09-04T14:36:43.632118Z",
"structure_string": "V2 Zn2 Si2 O10\n1.0\n5.190193 0.016341 -0.115733\n-1.135383 5.347220 0.005815\n-1.923446 -2.439134 6.413692\nV Zn Si O\n2 2 2 10\ndirect\n0.500132 0.998408 0.500839 V\n0.500129 -0.001591 0.000839 V\n0.218947 0.328990 0.723798 Zn\n0.781325 0.667844 0.277933 Zn\n0.815413 0.648500 0.761268 Si\n0.184849 0.348313 0.240422 Si\n0.573896 0.648278 0.870467 O\n0.744305 0.775315 0.575965 O\n0.426355 0.348564 0.131205 O\n0.255952 0.221487 0.425720 O\n0.166539 0.655764 0.335969 O\n0.868322 0.186631 0.060541 O\n0.833724 0.341048 0.665744 O\n0.131935 0.810197 0.941150 O\n0.604560 0.958384 0.269036 O\n0.395684 0.038455 0.732656 O\n",
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},
{
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"created_at": "2022-09-04T14:36:21.938004Z",
"updated_at": "2022-09-04T14:36:21.938020Z",
"structure_string": "Re4 Cl10 O8\n1.0\n5.361234 0.034724 0.913612\n1.110679 8.090739 3.385769\n0.159948 0.062308 11.027948\nRe Cl O\n4 10 8\ndirect\n0.211321 0.405616 0.351224 Re\n0.334613 0.893312 0.810415 Re\n0.788678 0.594383 0.648776 Re\n0.665387 0.106687 0.189586 Re\n0.568235 0.109409 0.700734 Cl\n0.979626 0.364142 0.787303 Cl\n0.431764 0.890591 0.299266 Cl\n0.218964 0.928568 0.609456 Cl\n0.020374 0.635857 0.212697 Cl\n0.781036 0.071432 0.390544 Cl\n0.772134 0.373068 0.108657 Cl\n0.583668 0.803350 0.979820 Cl\n0.227866 0.626932 0.891344 Cl\n0.416332 0.196650 0.020180 Cl\n0.479493 0.447414 0.387027 O\n0.983986 0.670280 0.503163 O\n0.702389 0.746288 0.719193 O\n0.073137 0.990524 0.872660 O\n0.297611 0.253712 0.280808 O\n0.926862 0.009476 0.127340 O\n0.016014 0.329720 0.496838 O\n0.520507 0.552586 0.612973 O\n",
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"created_at": "2022-09-04T14:36:31.472540Z",
"updated_at": "2022-09-04T14:36:31.472562Z",
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"formula_full": "Y20 Bi12",
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{
"id": "jvasp-95145",
"created_at": "2022-09-04T14:36:31.553091Z",
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"structure_string": "Cd10 I20\n1.0\n4.286487 0.000000 -0.000000\n-2.143244 3.712207 0.000000\n-0.000000 -0.000000 68.783737\nCd I\n10 20\ndirect\n0.666668 0.333333 0.524992 Cd\n0.000000 0.000000 0.124988 Cd\n0.000000 0.000000 0.324988 Cd\n0.666668 0.333333 0.024994 Cd\n0.000000 0.000000 0.924979 Cd\n0.000000 0.000000 0.624983 Cd\n0.000000 0.000000 0.825001 Cd\n0.666668 0.333333 0.724991 Cd\n0.666668 0.333333 0.224988 Cd\n0.666668 0.333333 0.425008 Cd\n0.666668 0.333333 0.599789 I\n0.666668 0.333333 0.799800 I\n0.333334 0.666668 0.650208 I\n0.333334 0.666668 0.850218 I\n0.000000 0.000000 0.699797 I\n0.000000 0.000000 -0.000202 I\n0.333334 0.666668 0.250214 I\n0.333334 0.666668 0.150212 I\n0.333334 0.666668 0.550216 I\n0.666668 0.333333 0.899781 I\n0.333334 0.666668 0.050218 I\n0.000000 0.000000 0.399807 I\n0.333334 0.666668 0.350213 I\n0.333334 0.666668 0.750216 I\n0.666668 0.333333 0.099793 I\n0.333334 0.666668 0.950204 I\n0.333334 0.666668 0.450225 I\n0.000000 0.000000 0.199794 I\n0.666668 0.333333 0.299792 I\n0.000000 0.000000 0.499795 I\n",
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"elements": [
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"chemical_system": "Cd-I",
"density": 5.556120052868759,
"density_atomic": 0.027409542786826908,
"volume": 1094.509318645697,
"volume_molar": 21.970963933386933,
"formula_full": "Cd10 I20",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001466666666666,
"spacegroup": 156
},
{
"id": "jvasp-95146",
"created_at": "2022-09-04T14:36:32.139077Z",
"updated_at": "2022-09-04T14:36:32.139105Z",
"structure_string": "Cd10 I20\n1.0\n4.286475 -0.000000 -0.000000\n-2.143237 3.712196 -0.000000\n0.000000 -0.000000 68.800205\nCd I\n10 20\ndirect\n0.333333 0.666668 0.624985 Cd\n0.666666 0.333333 0.425005 Cd\n0.000000 0.000000 0.124991 Cd\n0.000000 0.000000 0.324996 Cd\n0.666666 0.333333 0.024993 Cd\n0.333333 0.666668 0.525012 Cd\n0.000000 0.000000 0.824999 Cd\n0.000000 0.000000 0.924976 Cd\n0.666666 0.333333 0.224996 Cd\n0.666666 0.333333 0.725002 Cd\n0.333333 0.666668 0.050207 I\n0.666666 0.333333 0.550211 I\n0.333333 0.666668 0.850205 I\n0.000000 0.000000 0.699801 I\n0.000000 0.000000 0.999801 I\n0.333333 0.666668 0.250213 I\n0.333333 0.666668 0.150205 I\n0.666666 0.333333 0.299803 I\n0.666666 0.333333 0.799802 I\n0.666666 0.333333 0.899782 I\n0.000000 0.000000 0.199804 I\n0.000000 0.000000 0.599785 I\n0.333333 0.666668 0.350211 I\n0.333333 0.666668 0.750211 I\n0.666666 0.333333 0.099799 I\n0.333333 0.666668 0.950190 I\n0.333333 0.666668 0.450210 I\n0.666666 0.333333 0.650188 I\n0.000000 0.000000 0.399808 I\n0.000000 0.000000 0.499805 I\n",
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"density": 5.55482215203486,
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"formula_full": "Cd10 I20",
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"formula_anonymous": "AB2",
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"spacegroup": 156
},
{
"id": "jvasp-95149",
"created_at": "2022-09-04T14:36:31.858290Z",
"updated_at": "2022-09-04T14:36:31.858314Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.414235 0.025707 -0.103182\n0.025707 6.414235 0.103182\n-0.179528 0.179528 10.966193\nSr H O\n2 32 20\ndirect\n-0.018108 -0.008890 0.257049 Sr\n0.008890 0.018109 0.757049 Sr\n0.291957 0.401436 0.650365 H\n0.042996 0.441987 0.628845 H\n0.374108 0.743136 0.640989 H\n0.309827 0.895150 0.528057 H\n0.626263 0.298449 0.652502 H\n0.701944 0.156682 0.544040 H\n0.104852 0.690174 0.028057 H\n0.701553 0.373738 0.152502 H\n0.843320 0.298057 0.044040 H\n0.558014 0.957005 0.128846 H\n0.598565 0.708044 0.150366 H\n0.314218 0.123636 0.050332 H\n0.382207 0.277475 0.157945 H\n0.722526 0.617794 0.657945 H\n0.876365 0.685783 0.550332 H\n0.256865 0.625893 0.140989 H\n0.626910 0.723657 0.858584 H\n0.703141 0.850692 0.974188 H\n0.276344 0.373091 0.358584 H\n0.149309 0.296860 0.474188 H\n0.733951 0.596382 0.361970 H\n0.564481 0.025728 0.389915 H\n0.613699 0.267500 0.361908 H\n0.380318 0.927850 0.270435 H\n0.973549 0.532741 0.376285 H\n0.408124 0.706522 0.345233 H\n0.732501 0.386302 0.861908 H\n0.974273 0.435520 0.889914 H\n0.072151 0.619684 0.770435 H\n0.293479 0.591878 0.845233 H\n0.467260 0.026453 0.876284 H\n0.403619 0.266050 0.861969 H\n0.346892 0.124333 0.886249 O\n0.135744 0.718829 0.113942 O\n0.713644 0.173578 0.633709 O\n0.281172 0.864258 0.613942 O\n0.152182 0.331459 0.629697 O\n0.868765 0.673250 0.641111 O\n0.693421 0.859765 0.882807 O\n0.826423 0.286357 0.133710 O\n0.140584 0.646808 0.850347 O\n0.509611 0.500690 0.824624 O\n0.353194 0.859417 0.350347 O\n0.680257 0.127699 0.388771 O\n0.875668 0.653109 0.386249 O\n0.140237 0.306580 0.382808 O\n0.482411 0.498618 0.187679 O\n0.501383 0.517590 0.687679 O\n0.499311 0.490390 0.324624 O\n0.668542 0.847819 0.129697 O\n0.872302 0.319744 0.888771 O\n0.326751 0.131236 0.141111 O\n",
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],
"chemical_system": "H-O-Sr",
"density": 1.942441236077329,
"density_atomic": 0.11975256969285865,
"volume": 450.9297807846561,
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"formula_full": "Sr2 H32 O20",
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"spacegroup": 9
}
]
}