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{
"id": "jvasp-95149",
"created_at": "2022-09-04T14:36:31.858290Z",
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"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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"formula_full": "Sr2 H32 O20",
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{
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"created_at": "2022-09-04T14:38:35.715018Z",
"updated_at": "2022-09-04T14:38:35.715057Z",
"structure_string": "Ag6 Sn2 P14\n1.0\n0.000000 6.433099 -0.000832\n11.198233 0.000000 0.000000\n0.000000 -2.070377 -6.258211\nAg Sn P\n6 2 14\ndirect\n0.927609 0.750000 0.674646 Ag\n0.072391 0.250000 0.325353 Ag\n0.309766 0.897690 0.683153 Ag\n0.690233 0.397690 0.316847 Ag\n0.690233 0.102310 0.316847 Ag\n0.309766 0.602310 0.683153 Ag\n0.308127 0.750000 0.040301 Sn\n0.691872 0.250000 0.959698 Sn\n0.196891 0.590222 0.284108 P\n0.803108 0.090223 0.715892 P\n0.803108 0.409777 0.715892 P\n0.196891 0.909777 0.284108 P\n0.721388 0.589968 0.804379 P\n0.278611 0.089968 0.195620 P\n0.166576 0.080246 0.840408 P\n0.721388 0.910031 0.804379 P\n0.833424 0.580246 0.159592 P\n0.730662 0.750000 0.276562 P\n0.166576 0.419753 0.840408 P\n0.833424 0.919753 0.159592 P\n0.278611 0.410031 0.195620 P\n0.269338 0.250000 0.723437 P\n",
"nsites": 22,
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"elements": [
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"volume": 450.85668905337525,
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"formula_full": "Ag6 Sn2 P14",
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{
"id": "jvasp-29263",
"created_at": "2022-09-04T14:37:03.458105Z",
"updated_at": "2022-09-04T14:37:03.458129Z",
"structure_string": "Ag6 Sn2 P14\n1.0\n6.433146 -0.006981 0.000000\n-2.062736 6.260652 0.000000\n0.000000 0.000000 11.197836\nAg Sn P\n6 2 14\ndirect\n0.072372 0.325342 0.750000 Ag\n0.927628 0.674658 0.250000 Ag\n0.690244 0.316852 0.897694 Ag\n0.309756 0.683148 0.397693 Ag\n0.309756 0.683148 0.102307 Ag\n0.690244 0.316852 0.602307 Ag\n0.691882 0.959708 0.750000 Sn\n0.308118 0.040292 0.250000 Sn\n0.803110 0.715896 0.590221 P\n0.196890 0.284104 0.090222 P\n0.196890 0.284104 0.409779 P\n0.803110 0.715896 0.909779 P\n0.278627 0.195624 0.589977 P\n0.721373 0.804376 0.089977 P\n0.833415 0.159596 0.080251 P\n0.278627 0.195624 0.910024 P\n0.166584 0.840404 0.580251 P\n0.269347 0.723424 0.750000 P\n0.833415 0.159596 0.419749 P\n0.166584 0.840404 0.919750 P\n0.721373 0.804376 0.410023 P\n0.730653 0.276576 0.250000 P\n",
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{
"id": "jvasp-89055",
"created_at": "2022-09-04T14:35:48.278937Z",
"updated_at": "2022-09-04T14:35:48.278961Z",
"structure_string": "Ti4 Mn1 P6 O24\n1.0\n7.432775 -0.038996 4.284187\n2.457151 7.014989 4.284189\n-0.055287 -0.038999 8.578890\nTi Mn P O\n4 1 6 24\ndirect\n0.867484 0.867484 0.867484 Ti\n0.354018 0.354017 0.354018 Ti\n0.132516 0.132516 0.132516 Ti\n0.645983 0.645982 0.645983 Ti\n0.500000 0.500000 0.500000 Mn\n0.956036 0.253119 0.530746 P\n0.043964 0.746880 0.469254 P\n0.469254 0.043964 0.746880 P\n0.530746 0.956035 0.253120 P\n0.253119 0.530746 0.956036 P\n0.746881 0.469254 0.043965 P\n0.444333 0.237635 0.582586 O\n0.117192 0.317464 0.488953 O\n0.417414 0.555666 0.762365 O\n0.555667 0.762365 0.417414 O\n0.762365 0.417413 0.555667 O\n0.582586 0.444333 0.237635 O\n0.912472 0.281220 0.053829 O\n0.634960 0.006021 0.796486 O\n0.281220 0.053828 0.912472 O\n0.053828 0.912472 0.281220 O\n0.087528 0.718780 0.946172 O\n0.718780 0.946171 0.087529 O\n0.946172 0.087528 0.718780 O\n0.682536 0.511047 0.882808 O\n0.796486 0.634959 0.006022 O\n0.511047 0.882808 0.682536 O\n0.317464 0.488953 0.117192 O\n0.488953 0.117192 0.317464 O\n0.993979 0.203514 0.365041 O\n0.365041 0.993978 0.203515 O\n0.203514 0.365040 0.993979 O\n0.006021 0.796485 0.634960 O\n0.882808 0.682535 0.511047 O\n0.237635 0.582586 0.444334 O\n",
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{
"id": "jvasp-98366",
"created_at": "2022-09-04T14:35:58.658141Z",
"updated_at": "2022-09-04T14:35:58.658164Z",
"structure_string": "Bi2 P8 H2 O24\n1.0\n6.568346 -0.003359 -2.661646\n-3.521165 7.746035 -1.328927\n0.008659 -0.057539 8.873393\nBi P H O\n2 8 2 24\ndirect\n0.093802 0.259303 0.259153 Bi\n0.906199 0.740696 0.740846 Bi\n0.091826 0.393830 0.664194 P\n0.908175 0.606169 0.335805 P\n0.214639 0.198796 0.893907 P\n0.785362 0.801203 0.106092 P\n0.428463 0.872646 0.160043 P\n0.571538 0.127353 0.839956 P\n0.383684 0.711852 0.418336 P\n0.616317 0.288147 0.581663 P\n0.531363 0.151362 0.244083 H\n0.468638 0.848637 0.755916 H\n0.877017 0.421657 0.301327 O\n0.828828 0.262584 0.578206 O\n0.171173 0.737415 0.421793 O\n0.685700 0.458582 0.708524 O\n0.314301 0.541417 0.291475 O\n0.550649 0.759527 0.602681 O\n0.449352 0.240472 0.397318 O\n0.517937 0.133433 0.649977 O\n0.814972 0.197402 0.955204 O\n0.185029 0.802597 0.044795 O\n0.122984 0.578342 0.698672 O\n0.574514 0.065483 0.190222 O\n0.538809 0.764440 0.094318 O\n0.461192 0.235559 0.905681 O\n0.958208 0.963441 0.251006 O\n0.041793 0.036559 0.748993 O\n0.482064 0.866566 0.350022 O\n0.248179 0.213380 0.072851 O\n0.811779 0.633765 0.149835 O\n0.188222 0.366234 0.850164 O\n0.812921 0.676272 0.441383 O\n0.187080 0.323728 0.558616 O\n0.425487 0.934516 0.809777 O\n0.751822 0.786619 0.927148 O\n",
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{
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"created_at": "2022-09-04T14:38:53.629042Z",
"updated_at": "2022-09-04T14:38:53.629069Z",
"structure_string": "Cu1 Bi12 Ir3\n1.0\n4.253626 0.000000 0.000000\n0.000000 9.063092 -0.032605\n0.000000 -0.096226 11.685286\nCu Bi Ir\n1 12 3\ndirect\n0.500000 0.596136 0.978462 Cu\n0.500000 0.797641 0.610776 Bi\n0.500000 0.284531 0.884242 Bi\n0.000000 0.215761 0.393752 Bi\n0.000000 0.691465 0.121795 Bi\n0.500000 0.892548 0.908408 Bi\n0.500000 0.400700 0.604952 Bi\n0.000000 0.106359 0.085852 Bi\n0.000000 0.612426 0.399295 Bi\n0.500000 0.918004 0.318331 Bi\n0.500000 0.388986 0.179341 Bi\n0.000000 0.090091 0.682964 Bi\n0.000000 0.584353 0.815333 Bi\n0.500000 0.108074 0.523213 Ir\n0.000000 0.408470 0.015640 Ir\n0.000000 0.904450 0.477642 Ir\n",
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{
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"created_at": "2022-09-04T14:36:55.115198Z",
"updated_at": "2022-09-04T14:36:55.115223Z",
"structure_string": "Rb2 Tl1 As1 I6\n1.0\n7.451707 0.000000 4.302245\n2.483902 7.025537 4.302245\n-0.000000 -0.000000 8.604490\nRb Tl As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.763748 0.236252 0.236252 I\n0.236252 0.236252 0.763748 I\n0.236252 0.763748 0.763749 I\n0.236252 0.763748 0.236252 I\n0.763748 0.236252 0.763748 I\n0.763748 0.763748 0.236253 I\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:36:53.143724Z",
"updated_at": "2022-09-04T14:36:53.143735Z",
"structure_string": "Ti2 P4 S12\n1.0\n6.672968 -0.070113 -1.234195\n-2.785063 6.064392 -1.234195\n-0.065457 -0.100920 11.226196\nTi P S\n2 4 12\ndirect\n0.600351 0.100351 0.200701 Ti\n0.850351 0.850351 0.700700 Ti\n0.638267 0.512082 0.376619 P\n0.738353 0.864538 0.376619 P\n0.614538 0.988353 0.876619 P\n0.262082 0.888267 0.876619 P\n0.668188 0.709671 0.856970 S\n0.188783 0.147299 0.856970 S\n0.985228 0.030284 0.543766 S\n0.558539 0.513483 0.543766 S\n0.780283 0.235228 0.043766 S\n0.375757 0.308141 0.224793 S\n0.849037 0.916651 0.224793 S\n0.666651 0.099037 0.724793 S\n0.058141 0.625757 0.724793 S\n0.459671 0.918187 0.356970 S\n0.897300 0.438783 0.356970 S\n0.263483 0.808538 0.043766 S\n",
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{
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"structure_string": "Ti6 Ga16 Rh7\n1.0\n7.451477 -0.000000 4.302112\n2.483826 7.025320 4.302112\n-0.000000 -0.000000 8.604224\nTi Ga Rh\n6 16 7\ndirect\n0.699085 0.300915 0.300915 Ti\n0.699085 0.300915 0.699084 Ti\n0.699085 0.699085 0.300914 Ti\n0.300916 0.699085 0.699084 Ti\n0.300916 0.699085 0.300915 Ti\n0.300916 0.300915 0.699084 Ti\n0.646798 0.646798 0.646797 Ga\n0.646798 0.646798 0.059607 Ga\n0.646798 0.059607 0.646797 Ga\n0.059608 0.646798 0.646797 Ga\n0.353203 0.353202 0.353202 Ga\n0.353203 0.353202 0.940392 Ga\n0.353203 0.940393 0.353202 Ga\n0.940393 0.353202 0.353202 Ga\n0.876660 0.876659 0.370022 Ga\n0.876660 0.370023 0.876658 Ga\n0.370024 0.876659 0.876658 Ga\n0.123341 0.123341 0.123341 Ga\n0.123341 0.123341 0.629976 Ga\n0.123341 0.629977 0.123341 Ga\n0.629977 0.123341 0.123341 Ga\n0.876660 0.876659 0.876658 Ga\n0.000000 0.500000 -0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 -0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500001 0.500000 -0.000001 Rh\n0.000000 0.500000 0.499999 Rh\n0.000000 0.000000 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T14:37:10.049354Z",
"updated_at": "2022-09-04T14:37:10.049378Z",
"structure_string": "K2 Hg1 Sb1 I6\n1.0\n7.451386 -0.000000 4.302060\n2.483795 7.025234 4.302060\n-0.000000 -0.000000 8.604119\nK Hg Sb I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.752496 0.247505 0.247505 I\n0.247505 0.247505 0.752495 I\n0.247506 0.752495 0.752495 I\n0.247506 0.752495 0.247505 I\n0.752496 0.247505 0.752495 I\n0.752496 0.752495 0.247505 I\n",
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{
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"created_at": "2022-09-04T14:38:11.672337Z",
"updated_at": "2022-09-04T14:38:11.672365Z",
"structure_string": "Rb10 Fe2 O8\n1.0\n6.600569 0.000000 0.000000\n0.000000 7.804347 0.000000\n0.000000 0.000000 8.741236\nRb Fe O\n10 2 8\ndirect\n0.265962 0.736434 0.689997 Rb\n0.734038 0.763567 0.810004 Rb\n0.132092 0.500000 0.000000 Rb\n0.734038 0.236434 0.189996 Rb\n0.734038 0.763567 0.189996 Rb\n0.734038 0.236434 0.810004 Rb\n0.265962 0.736434 0.310004 Rb\n0.867908 0.000000 0.500000 Rb\n0.265962 0.263566 0.689997 Rb\n0.265962 0.263566 0.310004 Rb\n0.791422 0.500000 0.500000 Fe\n0.208578 0.000000 0.000000 Fe\n0.369601 0.206946 0.000000 O\n0.951684 0.500000 0.685990 O\n0.630400 0.706946 0.500000 O\n0.630400 0.293055 0.500000 O\n0.951684 0.500000 0.314010 O\n0.048316 0.000000 0.185990 O\n0.369601 0.793055 0.000000 O\n0.048316 0.000000 0.814011 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 4.035708468569082,
"density_atomic": 0.04441597537717982,
"volume": 450.28843406365144,
"volume_molar": 13.55850166265644,
"formula_full": "Rb10 Fe2 O8",
"formula_reduced": "Rb5FeO4",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.86975895,
"spacegroup": 59
},
{
"id": "jvasp-91247",
"created_at": "2022-09-04T14:36:18.532990Z",
"updated_at": "2022-09-04T14:36:18.533021Z",
"structure_string": "Rb2 Ho4 Cu6 S10\n1.0\n3.940326 0.000000 0.000000\n-1.970163 6.948603 -0.000000\n0.000000 0.000000 16.445387\nRb Ho Cu S\n2 4 6 10\ndirect\n0.564718 0.129435 0.250000 Rb\n0.435284 0.870565 0.750000 Rb\n0.307663 0.615323 0.093528 Ho\n0.307663 0.615323 0.406472 Ho\n0.692339 0.384677 0.593529 Ho\n0.692339 0.384677 0.906472 Ho\n0.917198 0.834394 0.538457 Cu\n0.844978 0.689952 0.250000 Cu\n0.155024 0.310047 0.750000 Cu\n0.082803 0.165606 0.461543 Cu\n0.082803 0.165606 0.038457 Cu\n0.917198 0.834394 0.961543 Cu\n0.062000 0.124001 0.884578 S\n0.938001 0.875999 0.384578 S\n0.938001 0.875999 0.115422 S\n0.741872 0.483741 0.750000 S\n0.258130 0.516258 0.250000 S\n0.331738 0.663474 0.930649 S\n0.668264 0.336526 0.069351 S\n0.668264 0.336526 0.430649 S\n0.062000 0.124001 0.615422 S\n0.331738 0.663474 0.569351 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"Ho",
"Cu",
"S"
],
"chemical_system": "Cu-Ho-Rb-S",
"density": 5.651963070660449,
"density_atomic": 0.04885948995197133,
"volume": 450.27076667451723,
"volume_molar": 12.325426986486637,
"formula_full": "Rb2 Ho4 Cu6 S10",
"formula_reduced": "RbHo2Cu3S5",
"formula_anonymous": "AB2C3D5",
"energy_above_hull": 0.9833274984848488,
"spacegroup": 63
}
]
}