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{
"id": "jvasp-101876",
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"updated_at": "2022-09-04T14:36:52.187496Z",
"structure_string": "Sn1 H6 C4 O4\n1.0\n5.490855 -0.114035 2.909346\n2.310745 5.221184 1.871733\n0.006501 -0.085758 6.008245\nSn H C O\n1 6 4 4\ndirect\n0.469729 0.222698 0.886596 Sn\n0.965582 0.539565 0.949715 H\n0.965692 0.285363 0.202638 H\n0.035347 0.542129 0.207244 H\n-0.013155 0.966942 0.628467 H\n0.935114 0.270830 0.682124 H\n0.935575 0.014635 0.934511 H\n0.056813 0.421727 0.085816 C\n0.885246 0.103876 0.768068 C\n0.478623 0.027218 0.472576 C\n0.478727 0.808573 0.691137 C\n0.478591 -0.005847 0.277214 O\n0.475900 0.848734 0.890007 O\n0.475560 0.226192 0.512813 O\n0.478609 0.613228 0.658105 O\n",
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{
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"structure_string": "Cd2 In1 Cu1 Se4\n1.0\n7.320770 0.009851 3.669840\n6.080558 4.076834 3.669840\n0.006053 0.001846 7.348499\nCd In Cu Se\n2 1 1 4\ndirect\n0.497290 0.497289 0.184729 Cd\n0.996620 0.996618 0.654108 Cd\n0.750905 0.750905 0.596223 In\n0.252119 0.252119 0.066009 Cu\n0.076506 0.076507 0.252138 Se\n0.562077 0.562077 0.773996 Se\n0.806805 0.806805 0.882338 Se\n0.305041 0.305041 0.340460 Se\n",
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{
"id": "jvasp-104001",
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"structure_string": "Sn2 H8 C4 F4\n1.0\n4.736221 0.019561 0.942737\n1.888046 5.348108 2.217512\n0.256653 -0.040552 6.765463\nSn H C F\n2 8 4 4\ndirect\n0.601989 0.546911 0.517667 Sn\n0.835081 0.018134 0.018330 Sn\n0.043858 0.267236 0.158606 H\n0.393164 0.297876 0.377354 H\n0.729920 0.095575 0.496895 H\n0.707094 0.469500 0.039068 H\n0.486335 0.880887 0.721830 H\n0.222660 0.582527 0.991710 H\n0.950739 0.684184 0.814143 H\n0.214415 0.982545 0.544258 H\n0.630740 0.271804 0.375973 C\n0.806291 0.293283 0.159991 C\n0.326809 0.825622 0.674899 C\n0.110262 0.739451 0.861071 C\n0.482418 0.860694 0.180153 F\n0.954604 0.704387 0.355769 F\n0.959937 0.332110 0.704281 F\n0.477196 0.233000 0.831657 F\n",
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{
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"created_at": "2022-09-04T14:37:02.696048Z",
"updated_at": "2022-09-04T14:37:02.696070Z",
"structure_string": "Li3 V1 O3 F2\n1.0\n-3.551133 0.072439 0.532298\n1.604404 4.840224 -1.377210\n0.946268 -1.172596 -5.119167\nLi V O F\n3 1 3 2\ndirect\n0.168167 0.779900 0.533755 Li\n0.666024 0.442957 0.903449 Li\n0.819317 0.249442 0.405506 Li\n-0.008923 0.009309 -0.030441 V\n0.054927 0.306785 0.805769 O\n0.530669 0.006039 0.054180 O\n0.758297 0.782408 0.718568 O\n0.247439 0.123743 0.380546 F\n0.910344 0.585683 0.234924 F\n",
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"elements": [
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"formula_full": "Li3 V1 O3 F2",
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{
"id": "jvasp-103995",
"created_at": "2022-09-04T14:36:45.050952Z",
"updated_at": "2022-09-04T14:36:45.050987Z",
"structure_string": "Sn2 H16 C8 Cl4\n1.0\n3.991139 -0.001482 0.003465\n0.001675 5.993984 0.782007\n-0.011835 -0.105332 13.383367\nSn H C Cl\n2 16 8 4\ndirect\n0.092592 0.160459 0.038815 Sn\n0.137482 0.660467 0.538814 Sn\n0.988766 0.542248 0.115856 H\n0.412896 0.456773 0.134463 H\n0.810123 0.270584 0.264114 H\n0.241009 0.042254 0.615879 H\n0.816914 0.956693 0.634457 H\n0.419671 0.770523 0.764130 H\n0.007547 0.668596 0.780166 H\n0.222232 0.168635 0.280166 H\n0.240937 0.278675 0.461742 H\n0.419681 0.550400 0.313497 H\n0.007569 0.652350 0.297447 H\n0.412846 0.864124 0.943166 H\n0.988698 0.778697 0.961759 H\n0.222256 0.152297 0.797460 H\n0.810133 0.050378 0.813499 H\n0.816867 0.364297 0.443154 H\n0.151731 0.403309 0.145505 C\n0.074734 0.318990 0.254872 C\n0.078097 0.903279 0.645512 C\n0.074737 0.001953 0.822750 C\n0.155070 0.501996 0.322741 C\n0.078066 0.417673 0.432106 C\n0.151698 0.917615 0.932117 C\n0.155066 0.818945 0.754879 C\n0.600678 0.429773 0.643168 Cl\n0.629166 0.391116 0.934454 Cl\n0.629188 0.929804 0.143171 Cl\n0.600649 0.891168 0.434452 Cl\n",
"nsites": 30,
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"formula_full": "Sn2 H16 C8 Cl4",
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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",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09055845569443027,
"volume": 176.68145815105885,
"volume_molar": 6.650003816673286,
"formula_full": "V2 Zn2 Si2 O10",
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"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-102677",
"created_at": "2022-09-04T14:36:52.124418Z",
"updated_at": "2022-09-04T14:36:52.124437Z",
"structure_string": "Sr2 Zr1 Mo1 O6\n1.0\n4.062535 -0.000000 0.000000\n0.000000 4.062535 0.000000\n-0.000000 -0.000000 8.213250\nSr Zr Mo O\n2 1 1 6\ndirect\n0.499999 0.499999 0.254542 Sr\n0.499999 0.499999 0.745458 Sr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.254942 O\n0.000000 0.000000 0.745058 O\n-0.000000 0.499999 -0.000000 O\n-0.000000 0.499999 0.500000 O\n0.499999 0.000000 -0.000000 O\n0.499999 0.000000 0.500000 O\n",
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"volume": 135.55304366084246,
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"formula_full": "Sr2 Zr1 Mo1 O6",
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{
"id": "jvasp-107132",
"created_at": "2022-09-04T14:36:51.502815Z",
"updated_at": "2022-09-04T14:36:51.502825Z",
"structure_string": "Rb2 Dy1 Au1 Cl6\n1.0\n6.514933 -0.000000 3.761398\n2.171644 6.142338 3.761398\n-0.000000 -0.000000 7.522797\nRb Dy Au Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.499999 0.500000 0.500001 Au\n0.754286 0.245714 0.245714 Cl\n0.245713 0.245714 0.754287 Cl\n0.245713 0.754287 0.754287 Cl\n0.245713 0.754287 0.245714 Cl\n0.754286 0.245714 0.754287 Cl\n0.754286 0.754287 0.245714 Cl\n",
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{
"id": "jvasp-103791",
"created_at": "2022-09-04T14:36:58.983588Z",
"updated_at": "2022-09-04T14:36:58.983607Z",
"structure_string": "H8 C6 S2 O2\n1.0\n4.692094 -0.084760 1.114895\n0.934464 5.437794 1.548088\n0.192656 -0.032521 6.999779\nH C S O\n8 6 2 2\ndirect\n0.354781 0.956668 0.850772 H\n0.570761 0.461517 0.689388 H\n0.487799 0.305526 0.946424 H\n0.430903 0.109097 0.591347 H\n0.354666 0.456649 0.350777 H\n0.570634 0.961498 0.189398 H\n0.487677 0.805509 0.446433 H\n0.430759 0.609091 0.091358 H\n0.862929 0.132351 0.768103 C\n0.862806 0.632337 0.268107 C\n0.359476 0.637016 0.246670 C\n0.561711 0.277932 0.790219 C\n0.359601 0.137033 0.746657 C\n0.561589 0.777914 0.290229 C\n0.935511 0.344156 0.249112 S\n0.935617 0.844155 0.749143 S\n0.062639 0.265700 0.768252 O\n0.062513 0.765673 0.268280 O\n",
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{
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"created_at": "2022-09-04T14:37:03.409377Z",
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"structure_string": "Zn1 H2 C3 O4\n1.0\n3.954138 0.000150 1.386610\n1.890044 4.363592 0.941447\n0.160119 -0.062938 5.874348\nZn H C O\n1 2 3 4\ndirect\n0.475798 0.072345 0.397024 Zn\n0.759124 0.368361 0.937330 H\n0.595432 0.776372 0.856650 H\n0.453138 0.511552 0.681314 C\n0.531604 0.572364 0.896987 C\n0.176656 0.633153 0.112673 C\n0.323162 0.729255 0.536309 O\n0.507167 0.235073 0.666190 O\n0.119425 0.415420 0.257648 O\n0.939062 0.909632 0.127825 O\n",
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{
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"updated_at": "2022-09-04T14:36:51.518390Z",
"structure_string": "Ca4 Fe2 Ir2 O12\n1.0\n0.000000 5.304436 0.000064\n5.498936 0.000000 0.000000\n0.000000 -5.299505 -7.577540\nCa Fe Ir O\n4 2 2 12\ndirect\n0.265262 0.060105 0.249626 Ca\n0.734740 0.560105 0.250375 Ca\n0.265262 0.439896 0.749626 Ca\n0.734740 0.939896 0.750375 Ca\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500001 0.500000 0.500000 Ir\n0.500001 0.000000 0.000000 Ir\n0.760447 0.208069 0.950982 O\n0.654943 0.694763 0.952775 O\n0.239556 0.708069 0.549018 O\n0.851789 0.975822 0.256917 O\n0.148214 0.024179 0.743084 O\n0.239555 0.791932 0.049018 O\n0.345060 0.305238 0.047226 O\n0.654942 0.805238 0.452775 O\n0.345060 0.194763 0.547226 O\n0.851789 0.524179 0.756917 O\n0.760446 0.291931 0.450982 O\n0.148213 0.475822 0.243084 O\n",
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],
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"formula_full": "Ca4 Fe2 Ir2 O12",
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{
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"created_at": "2022-09-04T14:36:45.073894Z",
"updated_at": "2022-09-04T14:36:45.073922Z",
"structure_string": "Mg1 Co1 Cu3 Se4\n1.0\n5.715249 -0.000000 0.000000\n0.000000 5.715249 0.000000\n-0.000000 -0.000000 5.715249\nMg Co Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.242747 0.242747 0.242747 Se\n0.757253 0.757253 0.242747 Se\n0.242747 0.757253 0.757253 Se\n0.757253 0.242747 0.757253 Se\n",
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}
]
}