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{
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{
"id": "mp-1111282",
"created_at": "2022-09-04T14:40:30.478396Z",
"structure_string": "Li3 Sc1 F6\n1.0\n0.000000 3.971899 3.971899\n3.971899 0.000000 3.971899\n3.971899 3.971899 0.000000\nLi Sc F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.252065 0.252065 0.747935 F\n0.252065 0.747935 0.747935 F\n0.747935 0.747935 0.252065 F\n0.252065 0.747935 0.252065 F\n0.747935 0.252065 0.747935 F\n0.747935 0.252065 0.252065 F\n",
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{
"id": "mp-9761",
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"structure_string": "Re2 O6\n1.0\n2.457787 -4.257013 0.000000\n2.457787 4.257013 0.000000\n0.000000 0.000000 4.505363\nRe O\n2 6\ndirect\n0.666667 0.333333 0.750000 Re\n0.333333 0.666667 0.250000 Re\n0.625075 0.000000 0.500000 O\n0.625075 0.625075 0.000000 O\n0.374925 0.000000 0.000000 O\n0.374925 0.374925 0.500000 O\n0.000000 0.625075 0.500000 O\n0.000000 0.374925 0.000000 O\n",
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"formula_full": "Re2 O6",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:01.636000Z",
"spacegroup": 182
},
{
"id": "mp-676932",
"created_at": "2022-09-04T14:40:30.513566Z",
"structure_string": "Sr2 Li2 Eu2 Te2 O12\n1.0\n5.808376 0.000000 0.000000\n0.000000 5.657582 0.000000\n0.000000 5.595457 7.861589\nSr Li Eu Te O\n2 2 2 2 12\ndirect\n0.292185 0.742453 0.249874 Sr\n0.707815 0.742453 0.749874 Sr\n0.254954 0.501103 0.999162 Li\n0.745046 0.501103 0.499162 Li\n0.807013 0.261436 0.247879 Eu\n0.192987 0.261436 0.747879 Eu\n0.747741 0.999968 0.000172 Te\n0.252259 0.999968 0.500172 Te\n0.780403 0.171366 0.758585 O\n0.018858 0.761723 0.041669 O\n0.051675 0.308214 0.464593 O\n0.566679 0.670011 0.047225 O\n0.533230 0.226536 0.451429 O\n0.271973 0.857191 0.739412 O\n0.219597 0.171366 0.258585 O\n0.981142 0.761723 0.541669 O\n0.948325 0.308214 0.964593 O\n0.433321 0.670011 0.547225 O\n0.466770 0.226536 0.951429 O\n0.728027 0.857191 0.239412 O\n",
"nsites": 20,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Eu-Li-O-Sr-Te",
"density": 6.043565022371223,
"density_atomic": 0.07741659764798936,
"volume": 258.3425338703119,
"volume_molar": 7.778875516310428,
"formula_full": "Sr2 Li2 Eu2 Te2 O12",
"formula_reduced": "SrLiEuTeO6",
"formula_anonymous": "ABCDE6",
"energy": -144.03941163,
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"updated_at": "2021-11-28T01:35:02.337000Z",
"spacegroup": 7
},
{
"id": "mp-1225867",
"created_at": "2022-09-04T14:40:31.315301Z",
"structure_string": "Er4 Fe34 C3\n1.0\n4.315052 2.487274 4.138150\n-4.289056 2.450493 4.133094\n-0.037462 -9.892780 8.281579\nEr Fe C\n4 34 3\ndirect\n0.663519 0.654339 0.327516 Er\n0.661108 0.660291 0.825924 Er\n0.336481 0.345661 0.172484 Er\n0.338892 0.339709 0.674076 Er\n0.902277 0.903807 0.452169 Fe\n0.904774 0.904215 0.950628 Fe\n0.097723 0.096193 0.047831 Fe\n0.095226 0.095785 0.549372 Fe\n0.341500 0.344727 0.426284 Fe\n0.343155 0.342599 0.924211 Fe\n0.341737 0.850991 0.172216 Fe\n0.344106 0.849514 0.673156 Fe\n0.852511 0.344901 0.172920 Fe\n0.848937 0.344790 0.673069 Fe\n0.658500 0.655273 0.073716 Fe\n0.656845 0.657401 0.575789 Fe\n0.658263 0.149009 0.327784 Fe\n0.655894 0.150486 0.826844 Fe\n0.147489 0.655099 0.327080 Fe\n0.151063 0.655210 0.826931 Fe\n0.284813 0.715682 0.500064 Fe\n0.284458 0.715460 0.999858 Fe\n0.716114 0.999653 0.142011 Fe\n0.709246 0.000007 0.646531 Fe\n0.001409 0.290626 0.354581 Fe\n0.999188 0.291359 0.853746 Fe\n0.283886 0.000347 0.357989 Fe\n0.290754 0.999993 0.853469 Fe\n0.998591 0.709374 0.145419 Fe\n0.000812 0.708641 0.646254 Fe\n0.715187 0.284318 0.999936 Fe\n0.715542 0.284540 0.500142 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.998995 0.499888 0.500364 Fe\n0.001005 0.500112 0.999636 Fe\n0.500345 0.998062 0.998972 Fe\n0.499655 0.001937 0.501028 Fe\n0.498785 0.499613 0.999635 C\n0.501215 0.500387 0.500365 C\n0.500000 0.000000 0.250000 C\n",
"nsites": 41,
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"elements": [
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"Fe",
"C"
],
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"density": 8.189926445239156,
"density_atomic": 0.07766180047743163,
"volume": 527.9300730597216,
"volume_molar": 7.754315149762751,
"formula_full": "Er4 Fe34 C3",
"formula_reduced": "Er4Fe34C3",
"formula_anonymous": "A3B4C34",
"energy": -336.19455931,
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"updated_at": "2021-11-28T01:34:58.939000Z",
"spacegroup": 2
},
{
"id": "mp-1106103",
"created_at": "2022-09-04T14:40:31.401913Z",
"structure_string": "Ca4 B8 H4\n1.0\n0.000000 0.000000 -3.388686\n0.000000 -3.168504 0.000000\n-17.291435 0.000000 0.000000\nCa B H\n4 8 4\ndirect\n0.491918 0.750000 0.381006 Ca\n0.008082 0.750000 0.881006 Ca\n0.508082 0.250000 0.618994 Ca\n0.991918 0.250000 0.118994 Ca\n0.043564 0.750000 0.514091 B\n0.456436 0.750000 0.014091 B\n0.956436 0.250000 0.485909 B\n0.543564 0.250000 0.985909 B\n0.506030 0.750000 0.751486 B\n0.993970 0.750000 0.251486 B\n0.493970 0.250000 0.248514 B\n0.006030 0.250000 0.748514 B\n0.330912 0.750000 0.556133 H\n0.169088 0.750000 0.056133 H\n0.669088 0.250000 0.443867 H\n0.830912 0.250000 0.943867 H\n",
"nsites": 16,
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"elements": [
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"B",
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],
"chemical_system": "B-Ca-H",
"density": 2.243442786097778,
"density_atomic": 0.0861793785575241,
"volume": 185.6592640583979,
"volume_molar": 6.987913884735506,
"formula_full": "Ca4 B8 H4",
"formula_reduced": "CaB2H",
"formula_anonymous": "ABC2",
"energy": -69.44939289999999,
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"spacegroup": 62
},
{
"id": "mp-1101353",
"created_at": "2022-09-04T14:40:30.471746Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n1.909838 7.689725 0.000000\n-1.909838 7.689725 0.000000\n0.000000 1.483293 9.180965\nSr Ti N O\n2 6 2 11\ndirect\n0.551063 0.551063 0.241769 Sr\n0.452411 0.452411 0.766915 Sr\n0.118233 0.118233 0.904471 Ti\n0.167930 0.167930 0.561003 Ti\n0.236163 0.236163 0.227930 Ti\n0.774265 0.774265 0.764476 Ti\n0.835075 0.835075 0.441630 Ti\n0.887081 0.887081 0.112225 Ti\n0.874858 0.874858 0.617780 N\n0.932619 0.932619 0.285952 N\n0.070346 0.070346 0.703847 O\n0.127292 0.127292 0.383880 O\n0.158222 0.158222 0.095948 O\n0.634537 0.634537 0.889578 O\n0.699843 0.699843 0.569758 O\n0.755957 0.755957 0.237805 O\n0.236758 0.236758 0.758204 O\n0.294112 0.294112 0.424129 O\n0.355297 0.355297 0.113873 O\n0.837852 0.837852 0.908433 O\n0.000085 0.000085 0.990394 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Ti",
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"O"
],
"chemical_system": "N-O-Sr-Ti",
"density": 4.103838120140627,
"density_atomic": 0.07787420538680631,
"volume": 269.6656729361361,
"volume_molar": 7.733164955054925,
"formula_full": "Sr2 Ti6 N2 O11",
"formula_reduced": "Sr2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
"energy": -188.13089137,
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"updated_at": "2021-11-28T01:34:59.466000Z",
"spacegroup": 8
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{
"id": "mp-1211392",
"created_at": "2022-09-04T14:40:30.475140Z",
"structure_string": "La2 Mn8 Cu6 O24\n1.0\n-3.735513 -3.739610 3.740618\n-3.735546 3.739622 -3.740639\n-0.000009 -7.479683 -7.481707\nLa Mn Cu O\n2 8 6 24\ndirect\n0.000016 0.000010 0.000008 La\n0.499987 0.500000 0.499990 La\n0.250002 0.249973 0.249988 Mn\n0.749999 0.750026 0.750012 Mn\n0.500000 0.000004 0.999994 Mn\n0.000000 0.499995 0.500003 Mn\n0.999998 0.500001 0.999997 Mn\n0.500002 0.999998 0.500004 Mn\n0.750027 0.750000 0.249987 Mn\n0.249977 0.250002 0.750010 Mn\n0.000001 0.999996 0.500004 Cu\n0.749998 0.250004 0.250007 Cu\n0.250003 0.749994 0.749994 Cu\n0.499994 0.500005 0.999996 Cu\n0.249994 0.750006 0.250001 Cu\n0.750004 0.249994 0.750001 Cu\n0.568530 0.431468 0.260247 O\n0.068534 0.931465 0.760247 O\n0.931469 0.068527 0.239751 O\n0.431466 0.568533 0.739751 O\n0.739714 0.260283 0.431512 O\n0.239709 0.760289 0.931513 O\n0.760286 0.239711 0.068480 O\n0.260286 0.739717 0.568496 O\n0.277734 0.106115 0.414282 O\n0.777715 0.606124 0.914270 O\n0.222292 0.393876 0.085736 O\n0.722260 0.893886 0.585714 O\n0.606130 0.777712 0.085735 O\n0.106113 0.277740 0.585712 O\n0.893882 0.722266 0.414282 O\n0.393879 0.222283 0.914269 O\n0.174527 0.482948 0.345827 O\n0.674540 0.982910 0.845819 O\n0.325453 0.017083 0.154194 O\n0.825477 0.517055 0.654162 O\n0.982916 0.674543 0.154194 O\n0.482945 0.174523 0.654158 O\n0.517051 0.825468 0.345831 O\n0.017087 0.325466 0.845819 O\n",
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"density": 5.8887948743926835,
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"formula_full": "La2 Mn8 Cu6 O24",
"formula_reduced": "LaMn4(CuO4)3",
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"energy": -300.59340784,
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{
"id": "mp-1211159",
"created_at": "2022-09-04T14:40:30.477202Z",
"structure_string": "Li2 Al2 P2 O10\n1.0\n5.136905 0.000000 0.000000\n-0.901360 5.138921 0.000000\n-2.029726 -2.284957 6.326845\nLi Al P O\n2 2 2 10\ndirect\n0.268606 0.131105 0.711691 Li\n0.731394 0.868895 0.288309 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.321075 0.146043 0.255669 P\n0.678925 0.853957 0.744331 P\n0.130232 0.176266 0.392034 O\n0.869768 0.823734 0.607966 O\n0.083946 0.434723 0.754511 O\n0.916054 0.565277 0.245489 O\n0.637563 0.260841 0.400819 O\n0.362437 0.739159 0.599181 O\n0.253579 0.285438 0.089051 O\n0.746421 0.714562 0.910949 O\n0.297155 0.831857 0.153950 O\n0.702845 0.168143 0.846050 O\n",
"nsites": 16,
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"elements": [
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"Al",
"P",
"O"
],
"chemical_system": "Al-Li-O-P",
"density": 2.881155698272388,
"density_atomic": 0.09579863306650879,
"volume": 167.0169968802363,
"volume_molar": 6.286249153282899,
"formula_full": "Li2 Al2 P2 O10",
"formula_reduced": "LiAlPO5",
"formula_anonymous": "ABCD5",
"energy": -115.27927961,
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{
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{
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"structure_string": "La2 Ga2 Sb4\n1.0\n2.206438 -11.560274 0.000000\n2.206438 11.560274 0.000000\n0.000000 0.000000 4.425255\nLa Ga Sb\n2 2 4\ndirect\n0.862371 0.137629 0.250000 La\n0.137629 0.862371 0.750000 La\n0.159525 0.159525 0.000000 Ga\n0.840475 0.840475 0.500000 Ga\n0.589741 0.410259 0.250000 Sb\n0.410259 0.589741 0.750000 Sb\n0.249744 0.750256 0.250000 Sb\n0.750256 0.249744 0.750000 Sb\n",
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{
"id": "mp-1378817",
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"structure_string": "Mn40 Si16\n1.0\n8.739656 0.000000 0.000000\n0.000000 8.739656 0.000000\n0.000000 0.000000 8.551228\nMn Si\n40 16\ndirect\n0.313573 0.920202 0.418998 Mn\n0.686427 0.079798 0.918998 Mn\n0.579798 0.813573 0.168998 Mn\n0.420202 0.186427 0.668998 Mn\n0.079798 0.686427 0.081002 Mn\n0.920202 0.313573 0.581002 Mn\n0.813573 0.579798 0.831002 Mn\n0.186427 0.420202 0.331002 Mn\n0.276260 0.673609 0.597402 Mn\n0.723740 0.326391 0.097402 Mn\n0.826391 0.776260 0.347402 Mn\n0.173609 0.223740 0.847402 Mn\n0.326391 0.723740 0.902598 Mn\n0.673609 0.276260 0.402598 Mn\n0.776260 0.826391 0.652598 Mn\n0.223740 0.173609 0.152598 Mn\n0.363475 0.636525 0.250000 Mn\n0.636525 0.363475 0.750000 Mn\n0.863475 0.863475 0.000000 Mn\n0.136525 0.136525 0.500000 Mn\n0.046181 0.953819 0.250000 Mn\n0.953819 0.046181 0.750000 Mn\n0.546181 0.546181 0.000000 Mn\n0.453819 0.453819 0.500000 Mn\n0.043250 0.869256 0.536022 Mn\n0.956750 0.130744 0.036022 Mn\n0.630744 0.543250 0.286022 Mn\n0.369256 0.456750 0.786022 Mn\n0.130744 0.956750 0.963978 Mn\n0.869256 0.043250 0.463978 Mn\n0.543250 0.630744 0.713978 Mn\n0.456750 0.369256 0.213978 Mn\n0.490834 0.898009 0.675755 Mn\n0.509166 0.101991 0.175755 Mn\n0.601991 0.990834 0.425755 Mn\n0.398009 0.009166 0.925755 Mn\n0.101991 0.509166 0.824245 Mn\n0.898009 0.490834 0.324245 Mn\n0.990834 0.601991 0.574245 Mn\n0.009166 0.398009 0.074245 Mn\n0.234994 0.967494 0.701565 Si\n0.765006 0.032506 0.201565 Si\n0.532506 0.734994 0.451565 Si\n0.467494 0.265006 0.951565 Si\n0.032506 0.765006 0.798435 Si\n0.967494 0.234994 0.298435 Si\n0.734994 0.532506 0.548435 Si\n0.265006 0.467494 0.048435 Si\n0.307606 0.884155 0.148421 Si\n0.692394 0.115845 0.648421 Si\n0.615845 0.807606 0.898421 Si\n0.384155 0.192394 0.398421 Si\n0.115845 0.692394 0.351579 Si\n0.884155 0.307606 0.851579 Si\n0.807606 0.615845 0.101579 Si\n0.192394 0.384155 0.601579 Si\n",
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{
"id": "mp-1197062",
"created_at": "2022-09-04T14:40:29.150938Z",
"structure_string": "Rb12 P44\n1.0\n11.071861 0.000000 0.000000\n0.000000 11.267974 0.000000\n0.000000 0.000000 14.366464\nRb P\n12 44\ndirect\n0.750000 0.000000 0.281935 Rb\n0.250000 0.500000 0.218065 Rb\n0.250000 0.000000 0.718065 Rb\n0.750000 0.500000 0.781935 Rb\n0.429207 0.232177 0.995273 Rb\n0.929207 0.267823 0.504727 Rb\n0.570793 0.732177 0.504727 Rb\n0.070793 0.767823 0.995273 Rb\n0.570793 0.767823 0.004727 Rb\n0.070793 0.732177 0.495273 Rb\n0.429207 0.267823 0.495273 Rb\n0.929207 0.232177 0.004727 Rb\n0.750000 0.000000 0.525645 P\n0.250000 0.500000 0.974355 P\n0.250000 0.000000 0.474355 P\n0.750000 0.500000 0.025645 P\n0.017887 0.514060 0.661717 P\n0.517887 0.985940 0.838283 P\n0.982113 0.014060 0.838283 P\n0.482113 0.485940 0.661717 P\n0.982113 0.485940 0.338283 P\n0.482113 0.014060 0.161717 P\n0.017887 0.985940 0.161717 P\n0.517887 0.514060 0.338283 P\n0.240001 0.331599 0.767964 P\n0.740001 0.168401 0.732036 P\n0.759999 0.831599 0.732036 P\n0.259999 0.668401 0.767964 P\n0.759999 0.668401 0.232036 P\n0.259999 0.831599 0.267964 P\n0.240001 0.168401 0.267964 P\n0.740001 0.331599 0.232036 P\n0.425779 0.410517 0.794032 P\n0.925779 0.089483 0.705968 P\n0.574221 0.910517 0.705968 P\n0.074221 0.589483 0.794032 P\n0.574221 0.589483 0.205968 P\n0.074221 0.910517 0.294032 P\n0.425779 0.089483 0.294032 P\n0.925779 0.410517 0.205968 P\n0.122944 0.426813 0.873551 P\n0.622944 0.073187 0.626449 P\n0.877056 0.926813 0.626449 P\n0.377056 0.573187 0.873551 P\n0.877056 0.573187 0.126449 P\n0.377056 0.926813 0.373551 P\n0.122944 0.073187 0.373551 P\n0.622944 0.426813 0.126449 P\n0.186890 0.422832 0.633236 P\n0.686890 0.077168 0.866764 P\n0.813110 0.922832 0.866764 P\n0.313110 0.577168 0.633236 P\n0.813110 0.577168 0.366764 P\n0.313110 0.922832 0.133236 P\n0.186890 0.077168 0.133236 P\n0.686890 0.422832 0.366764 P\n",
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}
]
}