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{
"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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],
"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",
"formula_anonymous": "AB2",
"energy": -1204.32883019,
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"updated_at": "2021-11-28T01:35:57.830000Z",
"spacegroup": 82
},
{
"id": "mp-1009220",
"created_at": "2022-09-04T14:42:51.011286Z",
"structure_string": "Na1 H1\n1.0\n2.955124 0.000000 0.000000\n0.000000 2.955124 0.000000\n0.000000 0.000000 2.955124\nNa H\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 H\n",
"nsites": 2,
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"elements": [
"Na",
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"density": 1.5441580794665433,
"density_atomic": 0.07750020808196384,
"volume": 25.806382324610148,
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"formula_full": "Na1 H1",
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"updated_at": "2021-11-28T01:35:52.165000Z",
"spacegroup": 221
},
{
"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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"energy": -16.75242157,
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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",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.2366310105072453,
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"volume": 425.05157053102533,
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"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
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"energy": -70.9301978,
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"spacegroup": 1
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{
"id": "mp-1185082",
"created_at": "2022-09-04T14:42:51.047032Z",
"structure_string": "K1 Yb3\n1.0\n-2.847707 2.847707 5.815680\n2.847707 -2.847707 5.815680\n2.847707 2.847707 -5.815680\nK Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n",
"nsites": 4,
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"density": 4.913625674041559,
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"volume": 188.64751943519713,
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"spacegroup": 139
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{
"id": "mp-1039467",
"created_at": "2022-09-04T14:42:51.168092Z",
"structure_string": "Ca4 Mg2\n1.0\n1.907436 7.058996 0.000000\n-1.907436 7.058996 0.000000\n0.000000 2.297115 7.808715\nCa Mg\n4 2\ndirect\n0.840624 0.840624 0.097369 Ca\n0.138486 0.138486 0.445428 Ca\n0.861514 0.861514 0.554572 Ca\n0.159376 0.159376 0.902631 Ca\n0.513541 0.513541 0.220475 Mg\n0.486459 0.486459 0.779525 Mg\n",
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"elements": [
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],
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"density": 1.6497980777513097,
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"volume": 210.28218395372645,
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"formula_full": "Ca4 Mg2",
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"energy": -11.46091387,
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"spacegroup": 12
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{
"id": "mp-1990",
"created_at": "2022-09-04T14:42:51.086959Z",
"structure_string": "Mg24 As16\n1.0\n-6.237875 6.237875 6.237875\n6.237875 -6.237875 6.237875\n6.237875 6.237875 -6.237875\nMg As\n24 16\ndirect\n0.235001 0.265617 0.758886 Mg\n0.006730 0.476115 0.741114 Mg\n0.264999 0.023885 0.030615 Mg\n0.741114 0.006730 0.476115 Mg\n0.265617 0.758886 0.235001 Mg\n0.234383 0.469385 0.493270 Mg\n0.469385 0.493270 0.234383 Mg\n0.476115 0.741114 0.006730 Mg\n0.030615 0.264999 0.023885 Mg\n0.023885 0.030615 0.264999 Mg\n0.758886 0.235001 0.265617 Mg\n0.493270 0.234383 0.469385 Mg\n0.764999 0.734383 0.241114 Mg\n0.993270 0.523885 0.258886 Mg\n0.735001 0.976115 0.969385 Mg\n0.258886 0.993270 0.523885 Mg\n0.506730 0.765617 0.530615 Mg\n0.241114 0.764999 0.734383 Mg\n0.976115 0.969385 0.735001 Mg\n0.969385 0.735001 0.976115 Mg\n0.523885 0.258886 0.993270 Mg\n0.530615 0.506730 0.765617 Mg\n0.765617 0.530615 0.506730 Mg\n0.734383 0.241114 0.764999 Mg\n0.728195 0.750000 0.478195 As\n0.250000 0.021805 0.771805 As\n0.478195 0.728195 0.750000 As\n0.750000 0.478195 0.728195 As\n0.021805 0.771805 0.250000 As\n0.771805 0.250000 0.021805 As\n0.271805 0.250000 0.521805 As\n0.750000 0.978195 0.228195 As\n0.521805 0.271805 0.250000 As\n0.250000 0.521805 0.271805 As\n0.978195 0.228195 0.750000 As\n0.228195 0.750000 0.978195 As\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.000000 0.500000 0.500000 As\n0.500000 0.000000 0.500000 As\n",
"nsites": 40,
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"elements": [
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"formula_full": "Mg24 As16",
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{
"id": "mp-1016265",
"created_at": "2022-09-04T14:42:59.088270Z",
"structure_string": "Mg7 Ti1\n1.0\n3.180557 -5.508887 0.000000\n3.180557 5.508887 0.000000\n0.000000 0.000000 5.046417\nMg Ti\n7 1\ndirect\n0.168030 0.336061 0.000000 Mg\n0.168030 0.831970 0.000000 Mg\n0.663939 0.831970 0.000000 Mg\n0.991652 0.495826 0.500000 Mg\n0.504174 0.495826 0.500000 Mg\n0.504174 0.008348 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.000000 Ti\n",
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"formula_full": "Mg7 Ti1",
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{
"id": "mp-1073852",
"created_at": "2022-09-04T14:42:50.649726Z",
"structure_string": "Mg6 Si6\n1.0\n5.244657 0.000000 0.000000\n0.870752 5.435518 0.000000\n0.367516 1.450664 7.579620\nMg Si\n6 6\ndirect\n0.056969 0.789670 0.884344 Mg\n0.766045 0.850983 0.533895 Mg\n0.526150 0.833064 0.184070 Mg\n0.943031 0.210330 0.115656 Mg\n0.233955 0.149017 0.466105 Mg\n0.473850 0.166936 0.815930 Mg\n0.583300 0.631055 0.865961 Si\n0.055438 0.653231 0.265675 Si\n0.292537 0.635946 0.551389 Si\n0.944562 0.346769 0.734325 Si\n0.416700 0.368945 0.134039 Si\n0.707463 0.364054 0.448611 Si\n",
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{
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{
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}