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{
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{
"id": "oqmd-12020",
"created_at": "2022-09-04T15:16:47.716229Z",
"updated_at": "2022-09-04T15:16:47.716254Z",
"structure_string": "Na2 Zr1 Ni1 P4 O14\n1.0\n6.475771 0.022916 -0.106506\n-0.453859 7.192133 -0.078754\n-0.323855 -3.627149 5.491064\nNa Ni O P Zr\n2 1 14 4 1\ndirect\n0.511721 0.401485 0.351487 Na\n0.259063 0.830734 0.403782 Na\n0.699546 0.208982 0.763315 Ni\n0.332260 0.016602 0.079794 O\n0.751354 0.501521 0.116393 O\n0.300998 0.475651 0.129488 O\n0.941001 0.855783 0.182310 O\n0.052665 0.324966 0.345760 O\n0.662028 0.894357 0.450138 O\n0.760642 0.363546 0.594876 O\n0.407984 0.727385 0.646381 O\n0.962098 0.712448 0.668240 O\n0.386231 0.200834 0.689896 O\n0.139037 0.497091 0.795515 O\n0.029786 0.160024 0.801441 O\n0.686148 0.048959 0.967924 O\n0.567748 0.724322 0.997660 O\n0.736497 0.743479 0.203890 P\n0.968203 0.470081 0.592960 P\n0.227640 0.331439 0.862544 P\n0.495007 0.875742 0.907929 P\n0.014840 0.020967 0.015174 Zr\n",
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{
"id": "oqmd-21043",
"created_at": "2022-09-04T15:16:53.053486Z",
"updated_at": "2022-09-04T15:16:53.053516Z",
"structure_string": "Mg4 B8 H28\n1.0\n7.260026 0.386738 -0.611080\n0.375929 7.961784 0.377924\n-0.624173 0.539596 6.965452\nB H Mg\n8 28 4\ndirect\n0.032488 0.263428 0.168951 B\n0.492070 0.452497 0.262983 B\n0.737574 0.953931 0.482141 B\n0.120705 0.456601 0.633913 B\n0.241893 0.867783 0.772500 B\n0.692056 0.606274 0.776324 B\n0.602092 0.159751 0.876598 B\n0.797339 0.675011 0.964056 B\n0.526037 0.207473 0.006689 H\n0.005762 0.216012 0.010938 H\n0.433374 0.468748 0.087001 H\n0.721179 0.727030 0.090131 H\n0.077927 0.409133 0.142148 H\n0.897981 0.268153 0.254066 H\n0.153221 0.161020 0.279838 H\n0.655468 0.473818 0.310400 H\n0.399275 0.560939 0.328936 H\n0.482584 0.303398 0.332258 H\n0.741741 0.081582 0.373693 H\n0.834164 0.834961 0.434464 H\n0.576326 0.914181 0.469181 H\n0.058633 0.578842 0.504428 H\n0.053731 0.330893 0.580165 H\n0.292343 0.915124 0.617137 H\n0.760191 0.559385 0.642029 H\n0.800439 0.981396 0.648821 H\n0.292716 0.442273 0.652379 H\n0.474935 0.150411 0.740919 H\n0.523568 0.601831 0.743390 H\n0.096647 0.955059 0.776379 H\n0.233190 0.714869 0.779189 H\n0.084553 0.471397 0.793130 H\n0.706058 0.253647 0.810656 H\n0.352190 0.882309 0.920222 H\n0.698159 0.025173 0.948525 H\n0.965108 0.692587 0.998091 H\n0.703185 0.389457 0.040530 Mg\n0.241022 0.368033 0.391624 Mg\n0.958815 0.730728 0.701490 Mg\n0.561226 0.894863 0.757707 Mg\n",
"nsites": 40,
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"elements": [
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"spacegroup": 1
},
{
"id": "oqmd-22821",
"created_at": "2022-09-04T15:17:02.171013Z",
"updated_at": "2022-09-04T15:17:02.171030Z",
"structure_string": "La4 Ge4 O14\n1.0\n7.062829 0.002603 0.001370\n-3.081841 6.383521 0.000456\n-0.149345 0.231160 6.907890\nGe La O\n4 4 14\ndirect\n0.791698 0.879322 0.318221 Ge\n0.313046 0.348978 0.623238 Ge\n0.743179 0.500147 0.855942 Ge\n0.185628 0.810493 0.964355 Ge\n0.303601 0.359491 0.124863 La\n0.829185 0.366584 0.365091 La\n0.315175 0.850733 0.429685 La\n0.746458 0.005539 0.853904 La\n0.649122 0.365893 0.075414 O\n0.113328 0.571922 0.096975 O\n0.279251 0.004738 0.134564 O\n0.566564 0.748481 0.172133 O\n0.928735 0.119242 0.179533 O\n0.927230 0.738840 0.410267 O\n0.423668 0.241479 0.456109 O\n0.203049 0.475504 0.462169 O\n0.698785 0.986030 0.505693 O\n0.815084 0.347735 0.714644 O\n0.526404 0.547723 0.760951 O\n0.365259 0.869967 0.776201 O\n0.142468 0.197681 0.805031 O\n0.926984 0.770185 0.869213 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"density": 5.704823299355007,
"density_atomic": 0.07062550984662318,
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},
{
"id": "oqmd-677438",
"created_at": "2022-09-04T15:17:09.654025Z",
"updated_at": "2022-09-04T15:17:09.654055Z",
"structure_string": "Be2 B1 H3 O5\n1.0\n4.416501 0.010642 0.015737\n-2.198771 3.815220 0.041237\n0.017950 0.065570 5.173982\nB Be H O\n1 2 3 5\ndirect\n0.993522 0.996993 0.507883 B\n0.327273 0.663511 0.398753 Be\n0.653023 0.326467 0.608908 Be\n0.092242 0.544736 0.021810 H\n0.497631 0.445580 0.997697 H\n0.500791 0.056717 0.998527 H\n0.332297 0.660132 0.087312 O\n0.303772 0.997742 0.500592 O\n0.684365 0.687599 0.503803 O\n0.993728 0.307987 0.519441 O\n0.621358 0.312542 0.928052 O\n",
"nsites": 11,
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"density_atomic": 0.1260210783924741,
"volume": 87.28698516403836,
"volume_molar": 4.7786773743079145,
"formula_full": "Be2 B1 H3 O5",
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"formula_anonymous": "AB2C3D5",
"formation_energy": -2.20531192963148,
"spacegroup": 1
},
{
"id": "oqmd-687633",
"created_at": "2022-09-04T15:17:10.209503Z",
"updated_at": "2022-09-04T15:17:10.209526Z",
"structure_string": "K3 Er1 Si3 O9\n1.0\n6.620219 -0.000353 0.000335\n-2.017285 6.341668 -0.005411\n-1.919264 -2.872400 5.703097\nEr K O Si\n1 3 9 3\ndirect\n0.061745 0.374756 0.099035 Er\n0.743388 0.891813 0.227222 K\n0.586597 0.814065 0.644860 K\n0.331504 0.175870 0.665337 K\n0.688826 0.242670 0.042241 O\n0.439281 0.478186 0.163059 O\n0.112453 0.749001 0.221977 O\n0.447583 0.120961 0.274873 O\n0.170201 0.425239 0.469414 O\n0.812620 0.532779 0.498319 O\n0.954493 0.288391 0.718860 O\n0.229059 0.750733 0.861747 O\n0.998775 0.999138 0.996722 O\n0.183421 0.900523 0.085645 Si\n0.595052 0.345222 0.233384 Si\n0.038610 0.489200 0.633805 Si\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.06685232190367697,
"volume": 239.3334972426736,
"volume_molar": 9.008125056115327,
"formula_full": "K3 Er1 Si3 O9",
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},
{
"id": "oqmd-687270",
"created_at": "2022-09-04T15:17:11.868124Z",
"updated_at": "2022-09-04T15:17:11.868150Z",
"structure_string": "Si6 O14\n1.0\n5.993904 -0.561753 -0.368103\n1.597241 5.777450 -0.345821\n-1.499606 1.146430 7.139766\nO Si\n14 6\ndirect\n0.700051 0.732680 0.009451 O\n0.458818 0.053197 0.137241 O\n0.761223 0.302164 0.158731 O\n0.118387 0.524107 0.222168 O\n0.920534 0.898568 0.343885 O\n0.403682 0.763991 0.461574 O\n0.639098 0.217152 0.470349 O\n0.096756 0.518693 0.562772 O\n0.818241 0.832589 0.695271 O\n0.516669 0.138838 0.795516 O\n0.262935 0.846614 0.811468 O\n0.960097 0.186281 0.822161 O\n0.896727 0.430089 0.856111 O\n0.243326 0.641043 0.926401 O\n0.871519 0.494968 0.087992 Si\n0.699013 0.106350 0.286176 Si\n0.162496 0.691475 0.401123 Si\n0.714265 0.098326 0.682838 Si\n0.023986 0.614054 0.739204 Si\n0.484411 0.946940 0.944436 Si\n",
"nsites": 20,
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"elements": [
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"chemical_system": "O-Si",
"density": 2.587676073811294,
"density_atomic": 0.07940467226708188,
"volume": 251.87434730199408,
"volume_molar": 7.584113866428672,
"formula_full": "Si6 O14",
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{
"id": "oqmd-683779",
"created_at": "2022-09-04T15:17:11.961299Z",
"updated_at": "2022-09-04T15:17:11.961318Z",
"structure_string": "Na1 V2 Bi3 O10\n1.0\n7.012880 0.063095 -0.204125\n-2.648671 6.665561 -0.047090\n0.359988 -2.249317 4.990563\nBi Na O V\n3 1 10 2\ndirect\n0.594432 0.657547 0.233499 Bi\n0.851306 0.243739 0.600450 Bi\n0.984687 0.967916 0.923451 Bi\n0.473987 0.959166 0.912779 Na\n0.940284 0.674521 0.055148 O\n0.024574 0.337695 0.076550 O\n0.736800 0.975432 0.182621 O\n0.465284 0.291871 0.289400 O\n0.328874 0.769516 0.372152 O\n0.126751 0.124017 0.529913 O\n0.931978 0.630628 0.533727 O\n0.741843 0.936728 0.658731 O\n0.544389 0.244614 0.760386 O\n0.408777 0.573923 0.807742 O\n0.068189 0.614367 0.263409 V\n0.384741 0.306719 0.591841 V\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.508123573886174,
"density_atomic": 0.06877384287818275,
"volume": 232.64658961024423,
"volume_molar": 8.756440687292777,
"formula_full": "Na1 V2 Bi3 O10",
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"formula_anonymous": "AB2C3D10",
"formation_energy": -1.97487051782553,
"spacegroup": 1
},
{
"id": "oqmd-688575",
"created_at": "2022-09-04T15:17:12.015916Z",
"updated_at": "2022-09-04T15:17:12.015937Z",
"structure_string": "Li2 Mn4 Te2 O12\n1.0\n5.130734 0.002013 -0.003714\n0.029708 8.565232 0.016150\n-0.188566 -0.211553 5.043123\nLi Mn O Te\n2 4 12 2\ndirect\n0.629482 0.313025 0.930934 Li\n0.045928 0.595064 0.964159 Li\n0.031045 0.739466 0.475478 Mn\n0.495686 0.106301 0.476698 Mn\n0.002715 0.320203 0.483605 Mn\n0.525380 0.813552 0.989408 Mn\n0.210108 0.852639 0.185808 O\n0.713573 0.978956 0.203037 O\n0.159415 0.169107 0.226285 O\n0.680968 0.654310 0.282891 O\n0.189102 0.514343 0.283843 O\n0.672186 0.327204 0.294364 O\n0.336509 0.337210 0.676082 O\n0.817151 0.477199 0.719798 O\n0.351886 0.657337 0.738594 O\n0.297477 0.985571 0.751707 O\n0.830162 0.152487 0.753581 O\n0.841439 0.824273 0.797852 O\n0.508003 0.507243 0.488893 Te\n0.012784 0.011611 0.980792 Te\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.100886098457539,
"density_atomic": 0.09023806341004313,
"volume": 221.6359620786596,
"volume_molar": 6.673614805578551,
"formula_full": "Li2 Mn4 Te2 O12",
"formula_reduced": "LiMn2TeO6",
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"spacegroup": 1
},
{
"id": "oqmd-21042",
"created_at": "2022-09-04T15:17:17.874729Z",
"updated_at": "2022-09-04T15:17:17.874755Z",
"structure_string": "Mg4 B8 H30\n1.0\n6.816215 0.322224 0.730066\n0.341086 7.868377 0.017903\n0.812636 0.020685 9.327356\nB H Mg\n8 30 4\ndirect\n0.963524 0.314721 0.108915 B\n0.039370 0.796983 0.120317 B\n0.408468 0.388683 0.260859 B\n0.960199 0.580556 0.493143 B\n0.381902 0.731164 0.608681 B\n0.359554 0.214314 0.638012 B\n0.676208 0.031852 0.881128 B\n0.192756 0.876150 0.968586 B\n0.645609 0.000161 0.012691 H\n0.138776 0.344809 0.078297 H\n0.977899 0.666382 0.081251 H\n0.846904 0.425458 0.175641 H\n0.386662 0.512609 0.181763 H\n0.884637 0.879425 0.184861 H\n0.954546 0.188538 0.187638 H\n0.492964 0.266288 0.191411 H\n0.140582 0.777001 0.215294 H\n0.246928 0.342596 0.326497 H\n0.510651 0.432098 0.347057 H\n0.879082 0.508085 0.406983 H\n0.110871 0.645873 0.428925 H\n0.449515 0.686074 0.482640 H\n0.254280 0.222429 0.546106 H\n0.851576 0.696993 0.554442 H\n0.000426 0.470665 0.580258 H\n0.498879 0.107049 0.594558 H\n0.276308 0.863970 0.604276 H\n0.435728 0.344659 0.659850 H\n0.528578 0.741393 0.664280 H\n0.278522 0.631810 0.684229 H\n0.250002 0.183730 0.753592 H\n0.680642 0.895078 0.818026 H\n0.834121 0.090876 0.830573 H\n0.111602 0.891823 0.860393 H\n0.544974 0.140878 0.865490 H\n0.341164 0.776601 0.935126 H\n0.246385 0.018605 0.990804 H\n0.909809 0.301354 0.992178 H\n0.914824 0.048546 0.024842 Mg\n0.085382 0.533448 0.229892 Mg\n0.295177 0.473256 0.517816 Mg\n0.407982 0.957017 0.769657 Mg\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "B-H-Mg",
"density": 0.7183419640071218,
"density_atomic": 0.08492329835610513,
"volume": 494.563927838545,
"volume_molar": 7.091270448243335,
"formula_full": "Mg4 B8 H30",
"formula_reduced": "Mg2B4H15",
"formula_anonymous": "A2B4C15",
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"spacegroup": 1
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{
"id": "oqmd-679469",
"created_at": "2022-09-04T15:17:19.899422Z",
"updated_at": "2022-09-04T15:17:19.899451Z",
"structure_string": "Sr2 Co2 O6\n1.0\n-2.647224 4.562915 0.008628\n2.636158 4.556503 0.003925\n0.001060 3.032661 -5.229769\nCo O Sr\n2 6 2\ndirect\n0.664934 0.646277 0.010093 Co\n0.333028 0.320512 0.990463 Co\n0.937386 0.495129 0.209767 O\n0.349537 0.941862 0.222697 O\n0.494960 0.357775 0.224586 O\n0.070854 0.521468 0.766320 O\n0.640255 0.073111 0.788127 O\n0.509414 0.648462 0.788857 O\n0.874903 0.872808 0.372650 Sr\n0.124723 0.122597 0.626448 Sr\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Co-O-Sr",
"density": 5.124320232493076,
"density_atomic": 0.07930906316568322,
"volume": 126.08899413058467,
"volume_molar": 7.593256709411947,
"formula_full": "Sr2 Co2 O6",
"formula_reduced": "SrCoO3",
"formula_anonymous": "ABC3",
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"spacegroup": 1
},
{
"id": "oqmd-692056",
"created_at": "2022-09-04T15:17:40.021517Z",
"updated_at": "2022-09-04T15:17:40.021537Z",
"structure_string": "Na2 As2 O5\n1.0\n-2.553265 4.411871 0.061670\n2.657878 4.494649 0.120316\n-0.048298 2.829567 -4.963968\nAs Na O\n2 2 5\ndirect\n0.842921 0.893970 0.430100 As\n0.173845 0.114412 0.563180 As\n0.663154 0.618752 0.076997 Na\n0.406011 0.340155 0.854642 Na\n0.117322 0.159505 0.262555 O\n0.509526 0.251865 0.362568 O\n0.473336 0.771701 0.662234 O\n0.866036 0.939727 0.722657 O\n0.991637 0.347952 0.767074 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.9315469861647236,
"density_atomic": 0.07725587928669014,
"volume": 116.49598817718129,
"volume_molar": 7.795058208647573,
"formula_full": "Na2 As2 O5",
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"formula_anonymous": "A2B2C5",
"formation_energy": -1.69304664678856,
"spacegroup": 1
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{
"id": "oqmd-691891",
"created_at": "2022-09-04T15:17:39.462812Z",
"updated_at": "2022-09-04T15:17:39.462833Z",
"structure_string": "Ac4 Ti4 O11\n1.0\n5.643745 -0.035013 0.003184\n-0.035097 5.617596 -0.005810\n0.004561 -0.008295 8.007749\nAc O Ti\n4 11 4\ndirect\n0.498629 0.514316 0.246348 Ac\n0.002379 0.009207 0.251893 Ac\n0.496759 0.488994 0.748353 Ac\n0.003494 0.984503 0.755529 Ac\n0.767897 0.763569 0.020192 O\n0.471056 0.006393 0.248377 O\n0.031457 0.489869 0.248897 O\n0.723779 0.276058 0.476211 O\n0.771851 0.772909 0.481954 O\n0.271149 0.728033 0.517025 O\n0.225813 0.226656 0.520479 O\n0.542879 0.007824 0.750383 O\n0.956703 0.495833 0.750986 O\n0.271922 0.728788 0.980540 O\n0.238276 0.233367 0.980898 O\n0.499963 0.000662 0.499541 Ti\n0.998907 0.499440 0.499971 Ti\n0.509595 0.005728 0.999672 Ti\n0.995187 0.490451 0.999754 Ti\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ac",
"O",
"Ti"
],
"chemical_system": "Ac-O-Ti",
"density": 8.342678638907412,
"density_atomic": 0.07484153709628906,
"volume": 253.86971910471487,
"volume_molar": 8.046522016580285,
"formula_full": "Ac4 Ti4 O11",
"formula_reduced": "Ac4Ti4O11",
"formula_anonymous": "A4B4C11",
"formation_energy": -3.29367928156902,
"spacegroup": 1
}
]
}