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{
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"results": [
{
"id": "mp-755986",
"created_at": "2022-09-04T14:47:16.052860Z",
"structure_string": "Li4 Nb2 Cr6 O16\n1.0\n3.014795 -5.221781 -0.000038\n6.051922 0.012894 0.012520\n-3.009276 -1.737334 9.812706\nLi Nb Cr O\n4 2 6 16\ndirect\n0.307135 0.385724 0.564563 Li\n0.807125 0.385748 0.064591 Li\n0.192786 0.614424 0.935719 Li\n0.692796 0.614402 0.435698 Li\n0.750353 0.499285 0.749621 Nb\n0.250373 0.499253 0.249596 Nb\n0.750173 0.999893 0.750665 Cr\n0.249916 0.999914 0.750679 Cr\n0.000116 0.999747 0.499281 Cr\n0.250139 0.999950 0.250721 Cr\n0.749922 0.999947 0.250713 Cr\n0.500203 0.999621 0.999228 Cr\n0.101454 0.797034 0.632650 O\n0.601482 0.797036 0.132630 O\n0.396719 0.206558 0.867030 O\n0.896723 0.206554 0.367030 O\n0.878319 0.243357 0.858566 O\n0.378325 0.243351 0.358544 O\n0.652860 0.242394 0.631420 O\n0.152751 0.242457 0.131487 O\n0.104748 0.242428 0.631465 O\n0.604792 0.242459 0.131488 O\n0.395039 0.755999 0.868118 O\n0.895063 0.755993 0.368094 O\n0.848960 0.756005 0.868126 O\n0.348961 0.756008 0.368130 O\n0.621384 0.757226 0.642076 O\n0.121383 0.757233 0.142073 O\n",
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"volume_molar": 6.683359796664327,
"formula_full": "Li4 Nb2 Cr6 O16",
"formula_reduced": "Li2NbCr3O8",
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"spacegroup": 166
},
{
"id": "mp-1234353",
"created_at": "2022-09-04T14:47:15.199170Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.227018 3.527597 4.985215\n5.748681 -1.987424 6.216155\n3.739384 1.542964 -6.020746\nMg Al H O\n1 4 12 12\ndirect\n0.429575 0.689156 0.696103 Mg\n0.507729 0.831895 0.317789 Al\n0.510863 0.092790 0.698144 Al\n0.984566 0.692523 0.623226 Al\n0.051676 0.284603 0.402122 Al\n0.993656 0.978082 0.599042 H\n0.840644 0.780748 0.036355 H\n0.572483 0.446705 0.813251 H\n0.439290 0.526191 0.114619 H\n0.930712 0.712765 0.246585 H\n0.891435 0.404238 0.591098 H\n0.310666 0.065404 0.211518 H\n0.739496 0.880124 0.835553 H\n0.508959 0.933065 0.038232 H\n0.511657 0.175766 0.032149 H\n0.991061 0.309330 0.021624 H\n0.980052 0.733473 0.987137 H\n0.925578 0.915082 0.639833 O\n0.209344 0.140116 0.550986 O\n0.391908 0.448316 0.621302 O\n0.577485 0.620007 0.325784 O\n0.005481 0.651728 0.376500 O\n0.997278 0.448398 0.574515 O\n0.480197 0.058448 0.403165 O\n0.546574 0.874379 0.634196 O\n0.429873 0.814522 0.991904 O\n0.643817 0.118921 0.072903 O\n0.880663 0.258104 0.027820 O\n0.100966 0.716901 0.968013 O\n",
"nsites": 29,
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"elements": [
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"H",
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],
"chemical_system": "Al-H-Mg-O",
"density": 2.0284203222337975,
"density_atomic": 0.10533074300123302,
"volume": 275.32322637903087,
"volume_molar": 5.717362840523687,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -173.45557935,
"energy_per_atom": -5.98122687413793,
"energy_above_hull": null,
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"band_gap": 3.5917,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.485000Z",
"spacegroup": 1
},
{
"id": "mp-1209229",
"created_at": "2022-09-04T14:47:08.433510Z",
"structure_string": "Rb2 Ho2 Be2 F12\n1.0\n5.876583 0.000000 0.000000\n0.000000 6.543845 0.000000\n0.000000 2.870750 6.596095\nRb Ho Be F\n2 2 2 12\ndirect\n0.250000 0.076379 0.790251 Rb\n0.750000 0.923621 0.209749 Rb\n0.250000 0.390290 0.181283 Ho\n0.750000 0.609710 0.818717 Ho\n0.250000 0.766014 0.466121 Be\n0.750000 0.233986 0.533879 Be\n0.465335 0.760754 0.596424 F\n0.534665 0.239246 0.403576 F\n0.965335 0.239246 0.403576 F\n0.034665 0.760754 0.596424 F\n0.250000 0.564969 0.401456 F\n0.750000 0.435031 0.598544 F\n0.499110 0.673098 0.032517 F\n0.500890 0.326902 0.967483 F\n0.999110 0.326902 0.967483 F\n0.000890 0.673098 0.032517 F\n0.250000 0.993205 0.268127 F\n0.750000 0.006795 0.731873 F\n",
"nsites": 18,
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"elements": [
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"Ho",
"Be",
"F"
],
"chemical_system": "Be-F-Ho-Rb",
"density": 4.888880988866763,
"density_atomic": 0.07096230679593075,
"volume": 253.65579013325123,
"volume_molar": 8.486393737619212,
"formula_full": "Rb2 Ho2 Be2 F12",
"formula_reduced": "RbHoBeF6",
"formula_anonymous": "ABCD6",
"energy": -111.69781407,
"energy_per_atom": -6.205434115,
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"updated_at": "2021-11-28T01:37:51.992000Z",
"spacegroup": 11
},
{
"id": "mp-1197562",
"created_at": "2022-09-04T14:47:10.412363Z",
"structure_string": "Pr8 B8 O22 F4\n1.0\n2.384195 7.044852 0.000000\n-2.384195 7.044852 0.000000\n0.000000 0.246567 14.123433\nPr B O F\n8 8 22 4\ndirect\n0.466129 0.416946 0.370779 Pr\n0.583054 0.533871 0.129221 Pr\n0.533871 0.583054 0.629221 Pr\n0.416946 0.466129 0.870779 Pr\n0.742113 0.699774 0.371794 Pr\n0.300226 0.257888 0.128206 Pr\n0.257887 0.300226 0.628206 Pr\n0.699774 0.742112 0.871794 Pr\n0.073197 0.111443 0.284938 B\n0.888557 0.926803 0.215062 B\n0.926803 0.888557 0.715062 B\n0.111443 0.073197 0.784938 B\n0.857124 0.954766 0.527212 B\n0.045234 0.142876 0.972788 B\n0.142876 0.045234 0.472788 B\n0.954766 0.857124 0.027212 B\n0.963489 0.211759 0.392373 O\n0.788241 0.036511 0.107627 O\n0.036511 0.788241 0.607627 O\n0.211759 0.963489 0.892373 O\n0.648261 0.011139 0.257290 O\n0.988861 0.351739 0.242710 O\n0.351739 0.988861 0.742710 O\n0.011139 0.648261 0.757290 O\n0.586837 0.253611 0.537110 O\n0.746389 0.413163 0.962890 O\n0.413163 0.746389 0.462890 O\n0.253611 0.586837 0.037110 O\n0.857999 0.142001 0.250000 O\n0.142001 0.857999 0.750000 O\n0.944212 0.830752 0.439049 O\n0.169248 0.055788 0.060951 O\n0.055788 0.169248 0.560951 O\n0.830752 0.944212 0.939049 O\n0.376677 0.823338 0.274433 O\n0.176662 0.623323 0.225567 O\n0.623323 0.176662 0.725567 O\n0.823338 0.376677 0.774433 O\n0.292325 0.246823 0.425424 F\n0.753177 0.707675 0.074576 F\n0.707675 0.753177 0.574576 F\n0.246823 0.292325 0.925424 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Pr",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Pr",
"density": 5.746015762263444,
"density_atomic": 0.08852488557258652,
"volume": 474.44286121739003,
"volume_molar": 6.8027659353054,
"formula_full": "Pr8 B8 O22 F4",
"formula_reduced": "Pr4B4O11F2",
"formula_anonymous": "A2B4C4D11",
"energy": -356.00363281000006,
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"updated_at": "2021-11-28T01:37:51.145000Z",
"spacegroup": 15
},
{
"id": "mp-755055",
"created_at": "2022-09-04T14:47:10.759290Z",
"structure_string": "Zr4 Cr4 O12\n1.0\n4.953036 0.000014 0.000010\n0.000016 5.382382 0.000023\n0.000019 0.000040 9.349989\nZr Cr O\n4 4 12\ndirect\n0.047097 0.953069 0.749996 Zr\n0.452919 0.453053 0.749996 Zr\n0.547084 0.546952 0.250004 Zr\n0.952910 0.046933 0.250002 Zr\n0.999997 0.499999 0.500001 Cr\n0.499991 0.999994 0.500001 Cr\n0.999987 0.500001 0.999997 Cr\n0.500016 0.000001 0.999994 Cr\n0.184520 0.375541 0.250000 O\n0.315473 0.875544 0.250001 O\n0.684521 0.124465 0.749999 O\n0.815484 0.624455 0.749998 O\n0.210777 0.218149 0.601151 O\n0.210782 0.218159 0.898855 O\n0.289219 0.718150 0.601154 O\n0.289222 0.718152 0.898855 O\n0.710779 0.281842 0.101145 O\n0.710780 0.281846 0.398850 O\n0.789217 0.781847 0.101147 O\n0.789224 0.781846 0.398853 O\n",
"nsites": 20,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-Zr",
"density": 5.095437039969209,
"density_atomic": 0.08023666955259133,
"volume": 249.26258918175745,
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"formula_full": "Zr4 Cr4 O12",
"formula_reduced": "ZrCrO3",
"formula_anonymous": "ABC3",
"energy": -192.00054543,
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"updated_at": "2021-11-28T01:37:56.721000Z",
"spacegroup": 62
},
{
"id": "mp-1033419",
"created_at": "2022-09-04T14:47:10.666846Z",
"structure_string": "Ba1 Mg6 Cd1 O8\n1.0\n9.016430 0.000000 0.000000\n0.000000 4.709479 0.000000\n0.000000 0.000000 4.709479\nBa Mg Cd O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.272927 0.000000 0.500000 Mg\n0.727073 -0.000000 0.500000 Mg\n0.272927 0.500000 0.000000 Mg\n0.727073 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 Cd\n0.283557 -0.000000 -0.000000 O\n0.716443 0.000000 0.000000 O\n0.269546 0.500000 0.500000 O\n0.730454 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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],
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"volume": 199.97713619494618,
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"formula_full": "Ba1 Mg6 Cd1 O8",
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"spacegroup": 123
},
{
"id": "mp-572510",
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"structure_string": "K48 Ag16 O32\n1.0\n12.512159 0.000000 0.000000\n0.000000 12.541682 0.000000\n0.000000 0.000000 13.921625\nK Ag O\n48 16 32\ndirect\n0.487007 0.501389 0.929791 K\n0.987007 0.998611 0.070209 K\n0.694207 0.696228 0.863816 K\n0.499144 0.211235 0.272771 K\n0.500856 0.711235 0.227229 K\n0.280849 0.479578 0.507557 K\n0.219151 0.520422 0.007557 K\n0.194207 0.803772 0.136184 K\n0.780849 0.020422 0.492443 K\n0.294629 0.299204 0.851372 K\n0.549380 0.247365 0.755838 K\n0.265038 0.461849 0.244706 K\n0.524882 0.277027 0.502448 K\n0.975118 0.722973 0.002448 K\n0.012993 0.498611 0.429791 K\n0.024882 0.222973 0.497552 K\n0.986269 0.794707 0.494781 K\n0.734962 0.961849 0.255294 K\n0.758303 0.539608 0.263352 K\n0.305793 0.196228 0.636184 K\n0.258303 0.960392 0.736648 K\n0.765038 0.038151 0.755294 K\n0.205371 0.700796 0.351372 K\n0.065716 0.076995 0.867743 K\n0.512993 0.001389 0.570209 K\n0.486269 0.705293 0.505219 K\n0.934284 0.576995 0.632257 K\n0.790137 0.488251 0.010171 K\n0.709863 0.511749 0.510171 K\n0.950620 0.752635 0.255838 K\n0.999144 0.288765 0.727229 K\n0.475118 0.777027 0.997552 K\n0.049380 0.252635 0.244162 K\n0.450620 0.747365 0.744162 K\n0.794629 0.200796 0.148628 K\n0.241697 0.039608 0.236648 K\n0.513731 0.205293 0.994781 K\n0.290137 0.011749 0.989829 K\n0.719151 0.979578 0.992443 K\n0.234962 0.538151 0.744706 K\n0.805793 0.303772 0.363816 K\n0.741697 0.460392 0.763352 K\n0.013731 0.294707 0.005219 K\n0.434284 0.923005 0.367743 K\n0.209863 0.988251 0.489829 K\n0.705371 0.799204 0.648628 K\n0.000856 0.788765 0.772771 K\n0.565716 0.423005 0.132257 K\n0.000602 0.010283 0.647169 Ag\n0.997793 0.004742 0.328782 Ag\n0.499398 0.989717 0.147169 Ag\n0.271447 0.235784 0.403275 Ag\n0.228553 0.764216 0.903275 Ag\n0.497793 0.495258 0.671218 Ag\n0.771447 0.264216 0.596725 Ag\n0.765849 0.243556 0.917073 Ag\n0.002207 0.504742 0.171218 Ag\n0.999398 0.510283 0.852831 Ag\n0.502207 0.995258 0.828782 Ag\n0.734151 0.756444 0.417073 Ag\n0.728553 0.735784 0.096725 Ag\n0.500602 0.489717 0.352831 Ag\n0.234151 0.743556 0.582927 Ag\n0.265849 0.256444 0.082927 Ag\n0.879374 0.127459 0.936982 O\n0.380577 0.879382 0.162534 O\n0.343828 0.649957 0.889215 O\n0.851891 0.641467 0.413253 O\n0.119423 0.120618 0.662534 O\n0.116109 0.397487 0.859491 O\n0.120626 0.627459 0.563018 O\n0.114001 0.888502 0.327681 O\n0.620626 0.872541 0.436982 O\n0.148109 0.141467 0.086747 O\n0.656172 0.149957 0.610785 O\n0.116166 0.881255 0.929588 O\n0.648109 0.358533 0.913253 O\n0.843828 0.850043 0.110785 O\n0.156172 0.350043 0.389215 O\n0.351891 0.858533 0.586747 O\n0.383427 0.379071 0.673775 O\n0.880577 0.620618 0.837466 O\n0.616109 0.102513 0.140509 O\n0.116573 0.620929 0.173775 O\n0.379374 0.372541 0.063018 O\n0.383891 0.602513 0.359491 O\n0.614001 0.611498 0.672319 O\n0.885999 0.388502 0.172319 O\n0.616166 0.618745 0.070412 O\n0.883834 0.381255 0.570412 O\n0.619423 0.379382 0.337466 O\n0.385999 0.111498 0.827681 O\n0.616573 0.879071 0.826225 O\n0.383834 0.118745 0.429588 O\n0.883891 0.897487 0.640509 O\n0.883427 0.120929 0.326225 O\n",
"nsites": 96,
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"volume": 2184.6303895340984,
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"formula_full": "K48 Ag16 O32",
"formula_reduced": "K3AgO2",
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},
{
"id": "mp-1097334",
"created_at": "2022-09-04T14:47:15.953287Z",
"structure_string": "K1 Rb1 Na2\n1.0\n-7.645250 7.802594 10.817162\n7.645250 -7.802594 10.817162\n7.645250 7.802594 -10.817162\nK Rb Na\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Rb\n0.248797 0.000000 0.248797 Na\n0.751203 0.000000 0.751203 Na\n",
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"spacegroup": 71
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{
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}