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{
"id": "mp-866304",
"created_at": "2022-09-04T14:48:04.708340Z",
"structure_string": "Ba4 Gd2 B4 Cl2 O12\n1.0\n5.386482 0.000000 0.000000\n0.000000 6.533776 0.000000\n0.000000 1.168205 11.464260\nBa Gd B Cl O\n4 2 4 2 12\ndirect\n0.750000 0.401961 0.708386 Ba\n0.250000 0.598039 0.291614 Ba\n0.750000 0.161654 0.073172 Ba\n0.250000 0.838346 0.926828 Ba\n0.750000 0.158008 0.410850 Gd\n0.250000 0.841992 0.589150 Gd\n0.250000 0.128252 0.222262 B\n0.750000 0.871748 0.777738 B\n0.750000 0.713470 0.424472 B\n0.250000 0.286530 0.575528 B\n0.750000 0.651803 0.083120 Cl\n0.250000 0.348197 0.916880 Cl\n0.470682 0.214594 0.258221 O\n0.970682 0.785406 0.741779 O\n0.529318 0.785406 0.741779 O\n0.029318 0.214594 0.258221 O\n0.530594 0.825731 0.432572 O\n0.030594 0.174269 0.567428 O\n0.469406 0.174269 0.567428 O\n0.969406 0.825731 0.432572 O\n0.750000 0.512929 0.402357 O\n0.250000 0.487071 0.597643 O\n0.250000 0.976923 0.146626 O\n0.750000 0.023077 0.853374 O\n",
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{
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"structure_string": "Ce1 Mg14 Fe1\n1.0\n3.214194 -5.567147 0.000000\n3.214194 5.567147 0.000000\n0.000000 0.000000 10.284846\nCe Mg Fe\n1 14 1\ndirect\n0.666667 0.333333 0.500000 Ce\n0.658462 0.829231 0.000000 Mg\n0.683423 0.841711 0.500000 Mg\n0.170769 0.341538 0.000000 Mg\n0.158289 0.316577 0.500000 Mg\n0.170769 0.829231 0.000000 Mg\n0.158289 0.841711 0.500000 Mg\n0.829384 0.170616 0.228810 Mg\n0.829384 0.170616 0.771190 Mg\n0.829384 0.658768 0.228810 Mg\n0.829384 0.658768 0.771190 Mg\n0.341232 0.170616 0.228810 Mg\n0.341232 0.170616 0.771190 Mg\n0.333333 0.666667 0.264278 Mg\n0.333333 0.666667 0.735722 Mg\n0.666667 0.333333 0.000000 Fe\n",
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"spacegroup": 187
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{
"id": "mp-753153",
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"structure_string": "Dy4 C2 O10\n1.0\n1.948867 -3.336781 0.000000\n1.948867 3.336781 0.000000\n0.000000 0.000000 15.231650\nDy C O\n4 2 10\ndirect\n0.328761 0.664489 0.592948 Dy\n0.328761 0.664489 0.907052 Dy\n0.664489 0.328761 0.092948 Dy\n0.664489 0.328761 0.407052 Dy\n0.830112 0.914988 0.750000 C\n0.914988 0.830112 0.250000 C\n0.331205 0.664037 0.057278 O\n0.009221 0.005061 0.825860 O\n0.009221 0.005061 0.674140 O\n0.005061 0.009221 0.174140 O\n0.005061 0.009221 0.325860 O\n0.331205 0.664037 0.442722 O\n0.449777 0.723409 0.750000 O\n0.664037 0.331205 0.557278 O\n0.664037 0.331205 0.942722 O\n0.723409 0.449777 0.250000 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "C-Dy-O",
"density": 6.990951903275673,
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"volume": 198.10108451713293,
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"formula_full": "Dy4 C2 O10",
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"spacegroup": 40
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{
"id": "mp-1219858",
"created_at": "2022-09-04T14:48:04.757871Z",
"structure_string": "Pr2 Si3 Ni1\n1.0\n2.040107 -3.533570 0.000000\n2.040107 3.533570 0.000000\n0.000000 0.000000 8.476128\nPr Si Ni\n2 3 1\ndirect\n0.333333 0.666667 0.241063 Pr\n0.333333 0.666667 0.758937 Pr\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Ni\n",
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"formula_full": "Pr2 Si3 Ni1",
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"spacegroup": 187
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{
"id": "mp-558465",
"created_at": "2022-09-04T14:48:04.697953Z",
"structure_string": "La4 Ag4 P16 O48\n1.0\n13.413339 0.000000 0.000000\n0.000000 7.408681 0.000000\n0.000000 7.345099 10.180700\nLa Ag P O\n4 4 16 48\ndirect\n0.282921 0.536178 0.477068 La\n0.217079 0.536178 0.977068 La\n0.782921 0.463822 0.022932 La\n0.717079 0.463822 0.522932 La\n0.722079 0.067878 0.432573 Ag\n0.777921 0.067878 0.932573 Ag\n0.277921 0.932122 0.567427 Ag\n0.222079 0.932122 0.067427 Ag\n0.113230 0.117952 0.762573 P\n0.886770 0.882048 0.237427 P\n0.901859 0.992424 0.754234 P\n0.401859 0.007576 0.745766 P\n0.613230 0.882048 0.737427 P\n0.411238 0.567874 0.198562 P\n0.125946 0.337751 0.306028 P\n0.088762 0.567874 0.698562 P\n0.598141 0.992424 0.254234 P\n0.374054 0.337751 0.806028 P\n0.874054 0.662249 0.693972 P\n0.625946 0.662249 0.193972 P\n0.588762 0.432126 0.801438 P\n0.386770 0.117952 0.262573 P\n0.911238 0.432126 0.301438 P\n0.098141 0.007576 0.245766 P\n0.103722 0.191917 0.100970 O\n0.163698 0.806387 0.296717 O\n0.380743 0.095492 0.834348 O\n0.608712 0.369982 0.709049 O\n0.841254 0.347736 0.415259 O\n0.391288 0.630018 0.290951 O\n0.603722 0.808083 0.399030 O\n0.521603 0.647054 0.135538 O\n0.836302 0.193613 0.703283 O\n0.078476 0.299827 0.786690 O\n0.985838 0.921279 0.292693 O\n0.706766 0.681375 0.104587 O\n0.358706 0.911059 0.394838 O\n0.921524 0.700173 0.213310 O\n0.867103 0.483722 0.838955 O\n0.514162 0.921279 0.792693 O\n0.014162 0.078721 0.707307 O\n0.478397 0.352946 0.864462 O\n0.132897 0.516278 0.161045 O\n0.311527 0.215709 0.154166 O\n0.632897 0.483722 0.338955 O\n0.021603 0.352946 0.364462 O\n0.663698 0.193613 0.203283 O\n0.793234 0.681375 0.604587 O\n0.811527 0.784291 0.345834 O\n0.188473 0.215709 0.654166 O\n0.293234 0.318625 0.895413 O\n0.858706 0.088941 0.105162 O\n0.658746 0.347736 0.915259 O\n0.396278 0.191917 0.600970 O\n0.367103 0.516278 0.661045 O\n0.891288 0.369982 0.209049 O\n0.978397 0.647054 0.635538 O\n0.141294 0.911059 0.894838 O\n0.688473 0.784291 0.845834 O\n0.341254 0.652264 0.084741 O\n0.421524 0.299827 0.286690 O\n0.158746 0.652264 0.584741 O\n0.641294 0.088941 0.605162 O\n0.336302 0.806387 0.796717 O\n0.619257 0.904508 0.165652 O\n0.896278 0.808083 0.899030 O\n0.485838 0.078721 0.207307 O\n0.880743 0.904508 0.665652 O\n0.206766 0.318625 0.395413 O\n0.108712 0.630018 0.790951 O\n0.119257 0.095492 0.334348 O\n0.578476 0.700173 0.713310 O\n",
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"formula_full": "La4 Ag4 P16 O48",
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"energy": -551.72136007,
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{
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"structure_string": "Sr1 Zr1 O3\n1.0\n4.197594 0.000000 0.000000\n0.000000 4.197594 0.000000\n0.000000 0.000000 4.197594\nSr Zr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1042280",
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"structure_string": "Zn2 Ag4 O8\n1.0\n3.132686 -0.584926 0.688032\n0.105432 8.066724 0.811636\n-0.001878 0.445601 7.858696\nZn Ag O\n2 4 8\ndirect\n0.302246 0.182190 0.211611 Zn\n0.699841 0.795899 0.821461 Zn\n0.668960 0.167743 0.558469 Ag\n0.075334 0.522432 0.200699 Ag\n0.927141 0.455728 0.832465 Ag\n0.333345 0.810286 0.474555 Ag\n0.840259 0.632447 0.632636 O\n0.569920 0.258608 0.778896 O\n0.432708 0.719720 0.253938 O\n0.162279 0.345602 0.400452 O\n0.303574 0.932100 0.694794 O\n0.884090 0.314755 0.084214 O\n0.698624 0.045980 0.338296 O\n0.117991 0.663311 0.948957 O\n",
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{
"id": "mp-1205125",
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"structure_string": "Cs4 La4 S8 O48\n1.0\n20.295757 0.000000 0.000000\n0.000000 6.525415 0.000000\n0.000000 0.341959 8.887092\nCs La S O\n4 4 8 48\ndirect\n0.709135 0.864509 0.632187 Cs\n0.209135 0.135491 0.867813 Cs\n0.290865 0.135491 0.367813 Cs\n0.790865 0.864509 0.132187 Cs\n0.364606 0.616717 0.711940 La\n0.864606 0.383283 0.788060 La\n0.635394 0.383283 0.288060 La\n0.135394 0.616717 0.211940 La\n0.930420 0.818000 0.790675 S\n0.430420 0.182000 0.709325 S\n0.069580 0.182000 0.209325 S\n0.569580 0.818000 0.290675 S\n0.215569 0.619374 0.605977 S\n0.715569 0.380626 0.894023 S\n0.784431 0.380626 0.394023 S\n0.284431 0.619374 0.105977 S\n0.394765 0.980359 0.684514 O\n0.894765 0.019641 0.815486 O\n0.605235 0.019641 0.315486 O\n0.105235 0.980359 0.184514 O\n0.000318 0.851424 0.767812 O\n0.500318 0.148576 0.732188 O\n0.999682 0.148576 0.232188 O\n0.499682 0.851424 0.267812 O\n0.896445 0.724138 0.659361 O\n0.396445 0.275862 0.840639 O\n0.103555 0.275862 0.340639 O\n0.603555 0.724138 0.159361 O\n0.916400 0.673411 0.923123 O\n0.416400 0.326589 0.576877 O\n0.083600 0.326589 0.076877 O\n0.583600 0.673411 0.423123 O\n0.257493 0.805669 0.632466 O\n0.757493 0.194331 0.867534 O\n0.742507 0.194331 0.367534 O\n0.242507 0.805669 0.132466 O\n0.310455 0.636412 0.948640 O\n0.810455 0.363588 0.551360 O\n0.689545 0.363588 0.051360 O\n0.189545 0.636412 0.448640 O\n0.162939 0.591386 0.715645 O\n0.662939 0.408614 0.784355 O\n0.837061 0.408614 0.284355 O\n0.337061 0.591386 0.215645 O\n0.764306 0.557873 0.883196 O\n0.264306 0.442127 0.616804 O\n0.235694 0.442127 0.116804 O\n0.735694 0.557873 0.383196 O\n0.575314 0.823761 0.837216 O\n0.075314 0.176239 0.662784 O\n0.424686 0.176239 0.162784 O\n0.924686 0.823761 0.337216 O\n0.108302 0.805994 0.964133 O\n0.608302 0.194006 0.535867 O\n0.891698 0.194006 0.035867 O\n0.391698 0.805994 0.464133 O\n0.476403 0.700809 0.876728 O\n0.976403 0.299191 0.623272 O\n0.523597 0.299191 0.123272 O\n0.023597 0.700809 0.376728 O\n0.531155 0.701205 0.798119 O\n0.031155 0.298795 0.701881 O\n0.468845 0.298795 0.201881 O\n0.968845 0.701205 0.298119 O\n",
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{
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"structure_string": "Mg6 Co4 O14\n1.0\n2.485395 -8.745122 0.000000\n2.485395 8.745122 0.000000\n0.000000 0.000000 5.187550\nMg Co O\n6 4 14\ndirect\n0.228108 0.228108 0.321170 Mg\n0.771892 0.771892 0.821170 Mg\n0.050687 0.434947 0.174291 Mg\n0.949313 0.565053 0.674291 Mg\n0.434947 0.050687 0.174291 Mg\n0.565053 0.949313 0.674291 Mg\n0.850472 0.646964 0.251022 Co\n0.149528 0.353036 0.751022 Co\n0.353036 0.149528 0.751022 Co\n0.646964 0.850472 0.251022 Co\n0.658482 0.063656 0.292690 O\n0.341518 0.936344 0.792690 O\n0.936344 0.341518 0.792690 O\n0.063656 0.658482 0.292690 O\n0.424173 0.689843 0.951447 O\n0.575827 0.310157 0.451447 O\n0.310157 0.575827 0.451447 O\n0.689843 0.424173 0.951447 O\n0.986860 0.138493 0.061375 O\n0.013140 0.861507 0.561375 O\n0.619861 0.619861 0.197176 O\n0.380139 0.380139 0.697176 O\n0.138493 0.986860 0.061375 O\n0.861507 0.013140 0.561375 O\n",
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