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{
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"results": [
{
"id": "mp-1519785",
"created_at": "2022-09-04T14:40:18.544353Z",
"structure_string": "Sr4 Ca4 La4 Sb4 O24\n1.0\n8.486978 0.000000 0.000000\n0.000000 8.458920 0.000000\n0.000000 0.000000 8.487877\nSr Ca La Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.000000 -0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.752250 0.750335 0.750295 La\n0.247750 0.249665 0.750295 La\n0.247750 0.750335 0.249705 La\n0.752250 0.249665 0.249705 La\n0.247293 0.249740 0.250707 Sb\n0.752707 0.750260 0.250707 Sb\n0.752707 0.249740 0.749293 Sb\n0.247293 0.750260 0.749293 Sb\n0.020210 0.194460 0.296051 O\n0.979790 0.805540 0.296051 O\n0.979790 0.194460 0.703949 O\n0.020210 0.805540 0.703949 O\n0.284595 0.020907 0.199645 O\n0.284595 0.979093 0.800355 O\n0.715405 0.979093 0.199645 O\n0.715405 0.020907 0.800355 O\n0.191837 0.293126 0.022352 O\n0.808163 0.293126 0.977648 O\n0.191837 0.706874 0.977648 O\n0.808163 0.706874 0.022352 O\n0.478616 0.294679 0.212960 O\n0.521384 0.705321 0.212960 O\n0.521384 0.294679 0.787040 O\n0.478616 0.705321 0.787040 O\n0.212903 0.480011 0.297094 O\n0.212903 0.519989 0.702906 O\n0.787097 0.519989 0.297094 O\n0.787097 0.480011 0.702906 O\n0.297604 0.215595 0.480504 O\n0.702396 0.215595 0.519496 O\n0.297604 0.784405 0.519496 O\n0.702396 0.784405 0.480504 O\n",
"nsites": 40,
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"elements": [
"Sr",
"Ca",
"La",
"Sb",
"O"
],
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"density": 5.279711247974531,
"density_atomic": 0.06564368001512104,
"volume": 609.3503592544779,
"volume_molar": 9.173984088967586,
"formula_full": "Sr4 Ca4 La4 Sb4 O24",
"formula_reduced": "SrCaLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -288.74617238,
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"updated_at": "2021-11-28T01:34:46.681000Z",
"spacegroup": 16
},
{
"id": "mp-530933",
"created_at": "2022-09-04T14:40:13.098917Z",
"structure_string": "Li40 P16 N40\n1.0\n8.632802 0.000000 0.000000\n0.000000 8.879285 0.000000\n0.000000 0.000000 12.432934\nLi P N\n40 16 40\ndirect\n0.250000 0.822676 0.283376 Li\n0.250000 0.011489 0.385084 Li\n0.524521 0.174032 0.600436 Li\n0.750000 0.488511 0.885084 Li\n0.750000 0.677324 0.783376 Li\n0.524521 0.674032 0.899564 Li\n0.445326 0.684344 0.122888 Li\n0.054674 0.684344 0.122888 Li\n0.250000 0.757443 0.747283 Li\n0.554674 0.815656 0.622888 Li\n0.500000 0.000000 0.000000 Li\n0.750000 0.964633 0.823481 Li\n0.750000 0.007409 0.432192 Li\n0.445326 0.184344 0.377112 Li\n0.975479 0.174032 0.600436 Li\n0.054674 0.184344 0.377112 Li\n0.750000 0.242557 0.252717 Li\n0.024521 0.325968 0.100436 Li\n0.554674 0.315656 0.877112 Li\n0.475479 0.325968 0.100436 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.507409 0.067808 Li\n0.250000 0.511489 0.114916 Li\n0.250000 0.535367 0.323481 Li\n0.750000 0.464633 0.676519 Li\n0.250000 0.492591 0.932192 Li\n0.000000 0.500000 0.500000 Li\n0.975479 0.674032 0.899564 Li\n0.750000 0.742557 0.247283 Li\n0.945326 0.815656 0.622888 Li\n0.475479 0.825968 0.399564 Li\n0.024521 0.825968 0.399564 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.992591 0.567808 Li\n0.750000 0.988511 0.614916 Li\n0.250000 0.035367 0.176519 Li\n0.750000 0.177324 0.716624 Li\n0.250000 0.257443 0.752717 Li\n0.945326 0.315656 0.877112 Li\n0.250000 0.322676 0.216624 Li\n0.416574 0.507791 0.706749 P\n0.250000 0.840387 0.952842 P\n0.750000 0.837043 0.040537 P\n0.416574 0.007791 0.793251 P\n0.583426 0.992209 0.206749 P\n0.916574 0.992209 0.206749 P\n0.250000 0.162957 0.959463 P\n0.750000 0.159613 0.047158 P\n0.750000 0.337043 0.459463 P\n0.250000 0.340387 0.547158 P\n0.916574 0.492209 0.293251 P\n0.583426 0.492209 0.293251 P\n0.083426 0.507791 0.706749 P\n0.750000 0.659613 0.452842 P\n0.250000 0.662957 0.540537 P\n0.083426 0.007791 0.793251 P\n0.405822 0.354124 0.628223 N\n0.250000 0.508956 0.777989 N\n0.568593 0.511507 0.780972 N\n0.404670 0.656664 0.622754 N\n0.750000 0.694343 0.961064 N\n0.250000 0.688337 0.022482 N\n0.904670 0.843336 0.122754 N\n0.405822 0.854124 0.871777 N\n0.595330 0.843336 0.122754 N\n0.750000 0.991044 0.277989 N\n0.568593 0.011507 0.719028 N\n0.250000 0.998478 0.026367 N\n0.750000 0.001522 0.973633 N\n0.431407 0.988493 0.280972 N\n0.068593 0.988493 0.280972 N\n0.905822 0.145876 0.128223 N\n0.404670 0.156664 0.877246 N\n0.594178 0.145876 0.128223 N\n0.250000 0.188337 0.477518 N\n0.750000 0.194343 0.538936 N\n0.750000 0.311663 0.977518 N\n0.250000 0.305657 0.038936 N\n0.904670 0.343336 0.377246 N\n0.094178 0.354124 0.628223 N\n0.595330 0.343336 0.377246 N\n0.750000 0.491044 0.222011 N\n0.068593 0.488493 0.219028 N\n0.750000 0.501522 0.526367 N\n0.250000 0.498478 0.473633 N\n0.931407 0.511507 0.780972 N\n0.431407 0.488493 0.219028 N\n0.594178 0.645876 0.371777 N\n0.905822 0.645876 0.371777 N\n0.095330 0.656664 0.622754 N\n0.750000 0.811663 0.522482 N\n0.250000 0.805657 0.461064 N\n0.094178 0.854124 0.871777 N\n0.931407 0.011507 0.719028 N\n0.250000 0.008956 0.722011 N\n0.095330 0.156664 0.877246 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"P",
"N"
],
"chemical_system": "Li-N-P",
"density": 2.3234582208832983,
"density_atomic": 0.10073208629158108,
"volume": 953.0230489033704,
"volume_molar": 5.978373904187979,
"formula_full": "Li40 P16 N40",
"formula_reduced": "Li5P2N5",
"formula_anonymous": "A2B5C5",
"energy": -584.55418195,
"energy_per_atom": -6.089106061979167,
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"energy_uncorrected": -570.11418195,
"band_gap": 3.5008000000000004,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.813000Z",
"spacegroup": 62
},
{
"id": "mp-1233100",
"created_at": "2022-09-04T14:40:32.578820Z",
"structure_string": "Mg1 Sn8 P4 O18\n1.0\n10.002070 0.343624 0.825995\n-0.763160 4.492296 6.995271\n1.672563 -2.669379 7.725114\nMg Sn P O\n1 8 4 18\ndirect\n0.500000 0.500000 0.000000 Mg\n0.100212 0.264891 0.157199 Sn\n0.085172 0.247087 0.738714 Sn\n0.428701 0.492065 0.691658 Sn\n0.425979 0.042282 0.795042 Sn\n0.574021 0.957718 0.204958 Sn\n0.571299 0.507935 0.308342 Sn\n0.914828 0.752913 0.261286 Sn\n0.899788 0.735109 0.842801 Sn\n0.321163 0.007975 0.443167 P\n0.206765 0.576747 0.224400 P\n0.793235 0.423253 0.775600 P\n0.678837 0.992025 0.556833 P\n0.045223 0.538977 0.263438 O\n0.355570 0.798644 0.517582 O\n0.183387 0.031639 0.389120 O\n0.233861 0.474831 0.435835 O\n0.270410 0.803306 0.082487 O\n0.309509 0.044420 0.608166 O\n0.450899 0.165872 0.233726 O\n0.275874 0.479939 0.115215 O\n0.216153 0.319394 0.860218 O\n0.783847 0.680606 0.139782 O\n0.724126 0.520061 0.884785 O\n0.549101 0.834128 0.766274 O\n0.690491 0.955580 0.391834 O\n0.729590 0.196694 0.917513 O\n0.766139 0.525169 0.564165 O\n0.816613 0.968361 0.610880 O\n0.644430 0.201356 0.482418 O\n0.954777 0.461023 0.736562 O\n",
"nsites": 31,
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"elements": [
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"Sn",
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],
"chemical_system": "Mg-O-P-Sn",
"density": 4.298275324633969,
"density_atomic": 0.05790080062537738,
"volume": 535.3984688497208,
"volume_molar": 10.40079013581127,
"formula_full": "Mg1 Sn8 P4 O18",
"formula_reduced": "MgSn8(P2O9)2",
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"energy": -210.51054925000005,
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"updated_at": "2021-11-28T01:34:58.236000Z",
"spacegroup": 2
},
{
"id": "mp-1191127",
"created_at": "2022-09-04T14:40:23.553783Z",
"structure_string": "Li2 Cr2 W4 O16\n1.0\n0.018488 -0.000001 -5.021832\n-4.694374 -5.749101 0.057908\n-4.694379 5.749105 0.057910\nLi Cr W O\n2 2 4 16\ndirect\n0.250001 0.837852 0.162148 Li\n0.750001 0.162136 0.837864 Li\n0.749987 0.675934 0.324069 Cr\n0.250006 0.324148 0.675849 Cr\n0.255723 0.836590 0.661218 W\n0.244280 0.338780 0.163410 W\n0.744271 0.163409 0.338798 W\n0.755729 0.661204 0.836594 W\n0.580592 0.696083 0.575677 O\n0.919405 0.424322 0.303916 O\n0.419395 0.303896 0.424335 O\n0.080608 0.575668 0.696106 O\n0.086564 0.798571 0.435272 O\n0.413426 0.564728 0.201422 O\n0.913439 0.201434 0.564728 O\n0.586563 0.435272 0.798567 O\n0.556938 0.195267 0.097495 O\n0.943067 0.902505 0.804735 O\n0.443064 0.804721 0.902488 O\n0.056940 0.097512 0.195278 O\n0.110354 0.317643 0.928762 O\n0.389647 0.071242 0.682359 O\n0.889646 0.682339 0.071253 O\n0.610354 0.928746 0.317657 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cr",
"W",
"O"
],
"chemical_system": "Cr-Li-O-W",
"density": 6.795448584851175,
"density_atomic": 0.08854433539131838,
"volume": 271.0506538214206,
"volume_molar": 6.801271626677612,
"formula_full": "Li2 Cr2 W4 O16",
"formula_reduced": "LiCr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -208.70445749,
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"updated_at": "2021-11-28T01:34:53.906000Z",
"spacegroup": 15
},
{
"id": "mp-753994",
"created_at": "2022-09-04T14:41:03.094704Z",
"structure_string": "Li4 Mn2 Si6 O16\n1.0\n-2.185410 4.519086 3.989209\n2.189078 -4.424012 3.919382\n7.915919 5.277978 -3.861335\nLi Mn Si O\n4 2 6 16\ndirect\n0.854567 0.785163 0.141193 Li\n0.854586 0.285165 0.641176 Li\n0.108857 0.689374 0.388696 Li\n0.108888 0.189393 0.888703 Li\n0.613983 0.085833 0.810805 Mn\n0.614007 0.585980 0.310874 Mn\n0.823147 0.259938 0.147260 Si\n0.823144 0.759927 0.647257 Si\n0.405148 0.931500 0.167672 Si\n0.405135 0.431473 0.667664 Si\n0.193163 0.250753 0.361740 Si\n0.193173 0.750768 0.861738 Si\n0.858637 0.648274 0.490148 O\n0.858634 0.148272 0.990151 O\n0.186445 0.796283 0.030073 O\n0.186440 0.296279 0.530074 O\n0.887558 0.543430 0.210972 O\n0.887562 0.043418 0.710968 O\n0.553335 0.763676 0.179325 O\n0.553334 0.263670 0.679323 O\n0.313460 0.494471 0.351930 O\n0.313483 0.994474 0.851924 O\n0.557362 0.174679 0.156474 O\n0.557356 0.674660 0.656452 O\n0.944656 0.148945 0.256124 O\n0.944658 0.648947 0.756121 O\n0.298238 0.026230 0.307581 O\n0.298239 0.526228 0.807580 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.508798141720446,
"density_atomic": 0.07525363239312191,
"volume": 372.0750628186177,
"volume_molar": 8.00245857706985,
"formula_full": "Li4 Mn2 Si6 O16",
"formula_reduced": "Li2MnSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -217.80877201,
"energy_per_atom": -7.7788847146428575,
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"updated_at": "2021-11-28T01:35:09.448000Z",
"spacegroup": 1
},
{
"id": "mp-1233578",
"created_at": "2022-09-04T14:40:37.261931Z",
"structure_string": "K2 Mg1 Zn4 P4 H2 O16\n1.0\n-5.325244 0.034063 -0.749186\n3.229522 -8.441135 -1.686514\n-0.742201 0.324190 10.262490\nK Mg Zn P H O\n2 1 4 4 2 16\ndirect\n0.540241 0.687406 0.743033 K\n0.436626 0.298373 0.269554 K\n0.028263 0.551712 0.484050 Mg\n0.193002 0.631566 0.206844 Zn\n0.789999 0.369285 0.785645 Zn\n0.692138 0.912223 0.124770 Zn\n0.295551 0.091543 0.877320 Zn\n0.102926 0.759352 0.959684 P\n0.880915 0.242762 0.044585 P\n0.787685 0.774189 0.369527 P\n0.189080 0.223918 0.636024 P\n0.928081 0.919944 0.586025 H\n0.063545 0.086087 0.420814 H\n0.951974 0.412577 0.139684 O\n0.035095 0.587473 0.871309 O\n0.292472 0.783489 0.095264 O\n0.693199 0.224840 0.911948 O\n0.715883 0.125609 0.120075 O\n0.267169 0.876020 0.884490 O\n0.847715 0.791581 0.993762 O\n0.134862 0.208724 0.010623 O\n0.529468 0.634242 0.299986 O\n0.440963 0.366610 0.710277 O\n0.833108 0.920473 0.311993 O\n0.165289 0.072707 0.686763 O\n0.029352 0.716307 0.363456 O\n0.934323 0.261983 0.642387 O\n0.767077 0.827182 0.526465 O\n0.221499 0.177542 0.479203 O\n",
"nsites": 29,
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"elements": [
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"Mg",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-P-Zn",
"density": 2.6859684728245266,
"density_atomic": 0.0628764946364809,
"volume": 461.2216404184565,
"volume_molar": 9.577729793648452,
"formula_full": "K2 Mg1 Zn4 P4 H2 O16",
"formula_reduced": "K2MgZn4P4(HO8)2",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -180.74111163,
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"updated_at": "2021-11-28T01:35:07.135000Z",
"spacegroup": 1
},
{
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