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{
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"results": [
{
"id": "mp-1226275",
"created_at": "2022-09-04T14:43:02.382006Z",
"structure_string": "Cr8 B2\n1.0\n0.000000 3.678519 7.128633\n2.065564 0.000000 7.128633\n2.065564 3.678519 0.000000\nCr B\n8 2\ndirect\n0.665078 0.665078 0.834922 Cr\n0.834922 0.834922 0.665078 Cr\n0.085497 0.085497 0.914503 Cr\n0.914503 0.914503 0.085497 Cr\n0.419505 0.080495 0.419505 Cr\n0.343210 0.656790 0.343210 Cr\n0.080495 0.419505 0.080495 Cr\n0.656790 0.343210 0.656790 Cr\n0.374816 0.374816 0.125184 B\n0.125184 0.125184 0.374816 B\n",
"nsites": 10,
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"elements": [
"Cr",
"B"
],
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"density": 6.707634169704948,
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"formula_full": "Cr8 B2",
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"spacegroup": 22
},
{
"id": "mp-1018888",
"created_at": "2022-09-04T14:43:03.194960Z",
"structure_string": "Pd2 Cl4\n1.0\n3.420218 0.000000 0.000000\n0.000000 4.370320 0.000000\n0.000000 0.655037 11.857148\nPd Cl\n2 4\ndirect\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.557050 0.367225 Cl\n0.500000 0.442950 0.632775 Cl\n0.000000 0.866342 0.878612 Cl\n0.000000 0.133658 0.121388 Cl\n",
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"elements": [
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"Cl"
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"chemical_system": "Cl-Pd",
"density": 3.3228003236394064,
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"formula_full": "Pd2 Cl4",
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"updated_at": "2021-11-28T01:36:16.877000Z",
"spacegroup": 10
},
{
"id": "mp-554682",
"created_at": "2022-09-04T14:42:55.120108Z",
"structure_string": "Si48 O96\n1.0\n-10.192505 10.192505 6.807226\n10.192505 -10.192505 6.807226\n10.192505 10.192505 -6.807226\nSi O\n48 96\ndirect\n0.708017 0.938403 0.618407 Si\n0.061597 0.680004 0.769615 Si\n0.572183 0.424294 0.699401 Si\n0.923903 0.689398 0.614592 Si\n0.739643 0.435464 0.455493 Si\n0.129501 0.664327 0.093331 Si\n0.589676 0.675264 0.527668 Si\n0.587691 0.439492 0.302814 Si\n0.570996 0.036170 0.906669 Si\n0.560508 0.863323 0.148199 Si\n0.564536 0.020029 0.304179 Si\n0.715123 0.412309 0.851801 Si\n0.937992 0.410324 0.085587 Si\n0.571887 0.269415 0.545069 Si\n0.321561 0.329454 0.621938 Si\n0.136677 0.284877 0.697186 Si\n0.690690 0.076097 0.765496 Si\n0.949359 0.260804 0.932427 Si\n0.310602 0.925194 0.234504 Si\n0.910389 0.291983 0.230385 Si\n0.724346 0.026819 0.454931 Si\n0.927462 0.927627 0.846065 Si\n0.319996 0.089611 0.381593 Si\n0.575706 0.275106 0.147889 Si\n0.964109 0.028615 0.693385 Si\n0.335230 0.270724 0.306615 Si\n0.324736 0.852404 0.914413 Si\n0.739196 0.671623 0.688555 Si\n0.335673 0.429004 0.465174 Si\n0.707517 0.699624 0.378062 Si\n0.973181 0.428113 0.697527 Si\n0.724894 0.872783 0.300599 Si\n0.072373 0.918438 0.999835 Si\n0.670546 0.292483 0.992107 Si\n0.730585 0.275654 0.302473 Si\n0.729276 0.035891 0.064505 Si\n0.081562 0.081397 0.153935 Si\n0.979971 0.284150 0.544507 Si\n0.074806 0.309310 0.385408 Si\n0.983068 0.050641 0.311445 Si\n0.971385 0.664770 0.935495 Si\n0.328377 0.016932 0.067573 Si\n0.963830 0.870499 0.534826 Si\n0.300376 0.678439 0.007893 Si\n0.127217 0.427817 0.852111 Si\n0.715850 0.260357 0.695821 Si\n0.918603 0.072538 0.000165 Si\n0.147596 0.062008 0.472332 Si\n0.858793 0.566040 0.531751 O\n0.167485 0.383747 0.784325 O\n0.326771 0.979800 0.155714 O\n0.828943 0.673229 0.653029 O\n0.688377 0.755380 0.310273 O\n0.653165 0.572397 0.312247 O\n0.599422 0.383160 0.215675 O\n0.635831 0.921551 0.086084 O\n0.590532 0.152384 0.936220 O\n0.207093 0.982718 0.016680 O\n0.042394 0.440206 0.794769 O\n0.331069 0.338545 0.392639 O\n0.220322 0.201240 0.212700 O\n0.447349 0.565154 0.483870 O\n0.953758 0.378457 0.174587 O\n0.798760 0.011460 0.019082 O\n0.078449 0.164533 0.714280 O\n0.217810 0.404256 0.423034 O\n0.672958 0.141207 0.707247 O\n0.661455 0.054094 0.992524 O\n0.886741 0.976371 0.909415 O\n0.220829 0.046242 0.424699 O\n0.638401 0.683519 0.445943 O\n0.030183 0.725884 0.698401 O\n0.956130 0.352329 0.005103 O\n0.056075 0.332600 0.897539 O\n0.433960 0.965711 0.292753 O\n0.558425 0.956411 0.207630 O\n0.237576 0.192459 0.554057 O\n0.847616 0.783836 0.438148 O\n0.668219 0.969817 0.695701 O\n0.023629 0.933044 0.910371 O\n0.205224 0.782190 0.186445 O\n0.034289 0.327042 0.468249 O\n0.616840 0.832515 0.216262 O\n0.621543 0.796130 0.575301 O\n0.845660 0.005515 0.667232 O\n0.616253 0.400578 0.783738 O\n0.667400 0.564939 0.723476 O\n0.427603 0.739850 0.080768 O\n0.988540 0.007622 0.787300 O\n0.061570 0.668931 0.007476 O\n0.647671 0.652774 0.603800 O\n0.003335 0.391505 0.614152 O\n0.435061 0.158536 0.102461 O\n0.809587 0.792907 0.775626 O\n0.841464 0.943925 0.276524 O\n0.824086 0.171057 0.844286 O\n0.610817 0.996665 0.388170 O\n0.081284 0.963479 0.516130 O\n0.020200 0.175914 0.346971 O\n0.043589 0.251220 0.602015 O\n0.748780 0.350795 0.792370 O\n0.015786 0.554420 0.709821 O\n0.838792 0.168126 0.494346 O\n0.694035 0.984214 0.538634 O\n0.216164 0.654312 0.063780 O\n0.608495 0.222648 0.611830 O\n0.347226 0.951027 0.994897 O\n0.649205 0.441575 0.397985 O\n0.445107 0.378105 0.689727 O\n0.036521 0.552651 0.117805 O\n0.992378 0.779678 0.980918 O\n0.994485 0.661717 0.840145 O\n0.022673 0.113259 0.089629 O\n0.645437 0.247625 0.205231 O\n0.659082 0.346835 0.919232 O\n0.835467 0.549747 0.913916 O\n0.655554 0.161208 0.329334 O\n0.316481 0.762424 0.954883 O\n0.274116 0.972518 0.304299 O\n0.807541 0.361599 0.045117 O\n0.203870 0.779171 0.825413 O\n0.017282 0.033961 0.224374 O\n0.966039 0.190413 0.983320 O\n0.831874 0.326220 0.670666 O\n0.777352 0.389183 0.385848 O\n0.027482 0.331781 0.301599 O\n0.821572 0.154340 0.159855 O\n0.673780 0.344446 0.505654 O\n0.260150 0.340918 0.687753 O\n0.445580 0.155401 0.461366 O\n0.752375 0.957606 0.397812 O\n0.066956 0.977327 0.090585 O\n0.345688 0.409468 0.561852 O\n0.945906 0.938430 0.607361 O\n0.338283 0.178428 0.332768 O\n0.595744 0.018778 0.813555 O\n0.048973 0.043870 0.396200 O\n0.434846 0.918716 0.882195 O\n0.981222 0.794776 0.576966 O\n0.559794 0.354563 0.602188 O\n0.844599 0.305965 0.290179 O\n0.621895 0.311623 0.067002 O\n0.244620 0.554893 0.932998 O\n0.450253 0.364169 0.285720 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.6930091824691085,
"density_atomic": 0.05090617486593764,
"volume": 2828.733456780571,
"volume_molar": 11.829882673093039,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
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"energy": -1204.32883019,
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"spacegroup": 82
},
{
"id": "mp-1206375",
"created_at": "2022-09-04T14:42:55.107962Z",
"structure_string": "Dy1 H3\n1.0\n1.918008 -3.322087 0.000000\n1.918008 3.322087 0.000000\n0.000000 0.000000 4.286129\nDy H\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.043890 H\n0.666667 0.333333 0.956110 H\n0.000000 0.000000 0.500000 H\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.0321427025786285,
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"volume": 54.62062302446632,
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"formula_full": "Dy1 H3",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:55.818000Z",
"spacegroup": 164
},
{
"id": "mp-1073916",
"created_at": "2022-09-04T14:42:55.098242Z",
"structure_string": "Mg12 Si10\n1.0\n4.509935 0.000000 0.000000\n-0.108074 6.799803 0.000000\n-0.605106 -0.055147 13.860376\nMg Si\n12 10\ndirect\n0.201713 0.306314 0.028082 Mg\n0.751529 0.323169 0.492431 Mg\n0.248295 0.517374 0.347942 Mg\n0.223050 0.181699 0.646336 Mg\n0.521334 0.813655 0.804003 Mg\n0.710978 0.524545 0.166187 Mg\n0.230338 0.016715 0.414188 Mg\n0.289540 0.627514 0.568543 Mg\n0.026883 0.055724 0.861860 Mg\n0.707728 0.029348 0.104147 Mg\n0.195963 0.768350 0.017706 Mg\n0.087000 0.504555 0.832796 Mg\n0.706621 0.961038 0.572770 Si\n0.759805 0.713915 0.448055 Si\n0.222715 0.831495 0.212604 Si\n0.669473 0.532546 0.964799 Si\n0.729042 0.446890 0.681009 Si\n0.736962 0.217061 0.300730 Si\n0.218914 0.201441 0.214086 Si\n0.985844 0.800409 0.703493 Si\n0.549164 0.271227 0.830271 Si\n0.727315 0.851323 0.291601 Si\n",
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{
"id": "mp-30757",
"created_at": "2022-09-04T14:42:55.025930Z",
"structure_string": "La20 Sn16\n1.0\n8.554088 0.000000 0.000000\n0.000000 8.641582 0.000000\n0.000000 0.000000 16.345435\nLa Sn\n20 16\ndirect\n0.973823 0.819620 0.898943 La\n0.473823 0.680380 0.601057 La\n0.526177 0.319620 0.101057 La\n0.026177 0.180380 0.398943 La\n0.973823 0.819620 0.601057 La\n0.473823 0.680380 0.898943 La\n0.526177 0.319620 0.398943 La\n0.026177 0.180380 0.101057 La\n0.880665 0.661483 0.383039 La\n0.380665 0.838517 0.116961 La\n0.619335 0.161483 0.616961 La\n0.119335 0.338517 0.883039 La\n0.119335 0.338517 0.616961 La\n0.619335 0.161483 0.883039 La\n0.380665 0.838517 0.383039 La\n0.880665 0.661483 0.116961 La\n0.289487 0.003348 0.750000 La\n0.789487 0.496652 0.750000 La\n0.210513 0.503348 0.250000 La\n0.710513 0.996652 0.250000 La\n0.780388 0.468802 0.543912 Sn\n0.280388 0.031198 0.956088 Sn\n0.719612 0.968802 0.456088 Sn\n0.219612 0.531198 0.043912 Sn\n0.219612 0.531198 0.456088 Sn\n0.719612 0.968802 0.043912 Sn\n0.280388 0.031198 0.543912 Sn\n0.780388 0.468802 0.956088 Sn\n0.171621 0.638161 0.750000 Sn\n0.671621 0.861839 0.750000 Sn\n0.328379 0.138161 0.250000 Sn\n0.828379 0.361839 0.250000 Sn\n0.918419 0.114067 0.750000 Sn\n0.418419 0.385933 0.750000 Sn\n0.581581 0.614067 0.250000 Sn\n0.081581 0.885933 0.250000 Sn\n",
"nsites": 36,
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"elements": [
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],
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"density": 6.428306868182531,
"density_atomic": 0.029794702186479945,
"volume": 1208.2684960125514,
"volume_molar": 20.212119330169674,
"formula_full": "La20 Sn16",
"formula_reduced": "La5Sn4",
"formula_anonymous": "A4B5",
"energy": -191.00096547,
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"spacegroup": 62
},
{
"id": "mp-12775",
"created_at": "2022-09-04T14:43:01.903144Z",
"structure_string": "Th2 Ru2\n1.0\n1.944164 -5.800520 0.000000\n1.944164 5.800520 0.000000\n0.000000 0.000000 4.009645\nTh Ru\n2 2\ndirect\n0.137291 0.862709 0.750000 Th\n0.862709 0.137291 0.250000 Th\n0.406613 0.593387 0.750000 Ru\n0.593387 0.406613 0.250000 Ru\n",
"nsites": 4,
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"elements": [
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"Ru"
],
"chemical_system": "Ru-Th",
"density": 12.232873637440543,
"density_atomic": 0.04423074420319836,
"volume": 90.43483378040825,
"volume_molar": 13.615282465820536,
"formula_full": "Th2 Ru2",
"formula_reduced": "ThRu",
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"energy": -35.52111507,
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"total_magnetization": 1e-06,
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"updated_at": "2021-11-28T01:35:59.575000Z",
"spacegroup": 63
},
{
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}