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{
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{
"id": "mp-768629",
"created_at": "2022-09-04T14:40:02.707782Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.241255 0.000000 0.000000\n-1.739150 8.098198 0.000000\n-0.539726 -0.742477 8.440009\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.743180 0.501966 0.111114 Li\n0.589516 0.128627 0.288411 Li\n0.263953 0.513340 0.890766 Li\n0.771489 0.012807 0.884389 Li\n0.469152 0.720057 0.335114 Fe\n0.978049 0.221644 0.335800 Fe\n0.026972 0.775072 0.663050 Fe\n0.520564 0.270686 0.663135 Fe\n0.755468 0.506459 0.422326 P\n0.254384 0.998441 0.423127 P\n0.736067 0.993900 0.575294 P\n0.241272 0.488464 0.577936 P\n0.526296 0.784011 0.048891 C\n0.026025 0.274866 0.048825 C\n0.970301 0.724096 0.945975 C\n0.493628 0.230732 0.960934 C\n0.413658 0.654215 0.068722 O\n0.902449 0.155238 0.071885 O\n0.934748 0.687366 0.081945 O\n0.594860 0.872130 0.180601 O\n0.476275 0.190206 0.100181 O\n0.109802 0.352152 0.178248 O\n0.635017 0.575852 0.309999 O\n0.804896 0.371220 0.307196 O\n0.306247 0.864088 0.313977 O\n0.118817 0.060850 0.327004 O\n0.908578 0.645505 0.478722 O\n0.792732 0.076090 0.423421 O\n0.319475 0.554770 0.430034 O\n0.413242 0.141296 0.466187 O\n0.589328 0.847216 0.521084 O\n0.674988 0.432012 0.566080 O\n0.193764 0.934952 0.579708 O\n0.088362 0.347910 0.521502 O\n0.872324 0.936783 0.675974 O\n0.186322 0.619048 0.689808 O\n0.678541 0.119415 0.692992 O\n0.362917 0.419621 0.689091 O\n0.885989 0.640606 0.819419 O\n0.577068 0.827493 0.918866 O\n0.399402 0.147808 0.841589 O\n0.066925 0.321373 0.916901 O\n0.605583 0.355482 0.927460 O\n0.088142 0.842885 0.910503 O\n",
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"formula_full": "Li4 Fe4 P4 C4 O28",
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"updated_at": "2021-11-28T01:34:46.874000Z",
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{
"id": "mp-760199",
"created_at": "2022-09-04T14:40:02.720877Z",
"structure_string": "La9 Mn10 O30\n1.0\n2.790705 4.750845 0.000000\n-2.790705 4.750845 0.000000\n0.000000 3.228578 22.767307\nLa Mn O\n9 10 30\ndirect\n0.447946 0.746461 0.204421 La\n0.551916 0.850696 0.898038 La\n0.655936 0.957761 0.589097 La\n0.253539 0.552054 0.795579 La\n0.042239 0.344064 0.410903 La\n0.149304 0.448084 0.101962 La\n0.753127 0.041392 0.306701 La\n0.849766 0.150234 0.000000 La\n0.958608 0.246873 0.693299 La\n0.395903 0.701484 0.354009 Mn\n0.500282 0.799694 0.050285 Mn\n0.603599 0.896983 0.748259 Mn\n0.298516 0.604097 0.645991 Mn\n0.103017 0.396401 0.251741 Mn\n0.200305 0.499718 0.949715 Mn\n0.798799 0.100578 0.150883 Mn\n0.899422 0.201201 0.849117 Mn\n0.004078 0.298962 0.547831 Mn\n0.701038 0.995922 0.452169 Mn\n0.024066 0.888763 0.913384 O\n0.387705 0.798737 0.702770 O\n0.619409 0.802896 0.393694 O\n0.809157 0.982918 0.801370 O\n0.153982 0.941038 0.596293 O\n0.058962 0.846018 0.403707 O\n0.111237 0.975934 0.086616 O\n0.716559 0.572043 0.287447 O\n0.888832 0.623965 0.013547 O\n0.917476 0.769441 0.687698 O\n0.201263 0.612295 0.297230 O\n0.624418 0.488133 0.113518 O\n0.983472 0.413163 0.900955 O\n0.427957 0.283441 0.712553 O\n0.828396 0.681443 0.509174 O\n0.570512 0.316625 0.388273 O\n0.975089 0.713473 0.187133 O\n0.415595 0.584405 0.000000 O\n0.774675 0.515099 0.787387 O\n0.197104 0.380591 0.606306 O\n0.484901 0.225325 0.212613 O\n0.511867 0.375582 0.886482 O\n0.286527 0.024911 0.812867 O\n0.683375 0.429488 0.611727 O\n0.318557 0.171604 0.490826 O\n0.230559 0.082524 0.312302 O\n0.586837 0.016528 0.099045 O\n0.801739 0.198261 0.500000 O\n0.017082 0.190843 0.198630 O\n0.376035 0.111168 0.986453 O\n",
"nsites": 49,
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"elements": [
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"Mn",
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],
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"volume": 603.7073333289761,
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"formula_full": "La9 Mn10 O30",
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"energy": -425.3343189,
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"updated_at": "2021-11-28T01:34:44.034000Z",
"spacegroup": 5
},
{
"id": "mp-1046591",
"created_at": "2022-09-04T14:40:02.724734Z",
"structure_string": "Ba2 Tl2 Ni3 O10\n1.0\n-3.681270 0.000000 0.000000\n-0.011914 -3.688155 0.000000\n1.581190 1.252064 19.682811\nBa Tl Ni O\n2 2 3 10\ndirect\n0.103624 0.166759 0.280531 Ba\n0.804000 0.825857 0.718725 Ba\n0.680943 0.724404 0.437921 Tl\n0.236645 0.268027 0.561224 Tl\n0.348212 0.365237 0.835747 Ni\n0.548073 0.625602 0.163479 Ni\n0.410917 0.524317 0.999823 Ni\n0.342148 0.859480 0.817354 O\n0.284772 0.306114 0.664093 O\n0.841875 0.360744 0.819229 O\n0.765347 0.762696 0.544507 O\n0.909858 0.524685 0.004166 O\n0.055290 0.632217 0.181502 O\n0.633761 0.687156 0.335048 O\n0.555897 0.131291 0.180439 O\n0.226562 0.231939 0.454559 O\n0.402539 0.022178 0.994706 O\n",
"nsites": 17,
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"elements": [
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"Tl",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O-Tl",
"density": 6.334905692290989,
"density_atomic": 0.063614330792982,
"volume": 267.23538215504516,
"volume_molar": 9.466641690529846,
"formula_full": "Ba2 Tl2 Ni3 O10",
"formula_reduced": "Ba2Tl2Ni3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -94.55700683,
"energy_per_atom": -5.562176872352942,
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"updated_at": "2021-11-28T01:34:47.809000Z",
"spacegroup": 1
},
{
"id": "mp-759575",
"created_at": "2022-09-04T14:40:02.728865Z",
"structure_string": "Li8 Fe4 Si4 O16\n1.0\n5.041767 0.000000 0.000000\n0.000000 6.334686 0.000000\n0.000000 0.000000 10.762198\nLi Fe Si O\n8 4 4 16\ndirect\n0.683267 0.998725 0.412351 Li\n0.316733 0.001275 0.587649 Li\n0.183267 0.498725 0.087649 Li\n0.816733 0.501275 0.912351 Li\n0.683267 0.501275 0.412351 Li\n0.316733 0.498725 0.587649 Li\n0.816733 0.998725 0.912351 Li\n0.183267 0.001275 0.087649 Li\n0.185592 0.750000 0.338131 Fe\n0.314408 0.750000 0.838131 Fe\n0.685592 0.250000 0.161869 Fe\n0.814408 0.250000 0.661869 Fe\n0.674637 0.750000 0.164675 Si\n0.825363 0.750000 0.664675 Si\n0.325363 0.250000 0.835325 Si\n0.174637 0.250000 0.335325 Si\n0.785808 0.964441 0.093265 O\n0.714192 0.964441 0.593265 O\n0.347076 0.750000 0.161018 O\n0.726157 0.750000 0.811853 O\n0.773843 0.750000 0.311853 O\n0.152924 0.750000 0.661018 O\n0.785808 0.535559 0.093265 O\n0.714192 0.535559 0.593265 O\n0.214192 0.464441 0.906735 O\n0.285808 0.464441 0.406735 O\n0.226157 0.250000 0.688147 O\n0.847076 0.250000 0.338982 O\n0.652924 0.250000 0.838982 O\n0.273843 0.250000 0.188147 O\n0.214192 0.035559 0.906735 O\n0.285808 0.035559 0.406735 O\n",
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"elements": [
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"Si",
"O"
],
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"volume": 343.7231962803478,
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"formula_full": "Li8 Fe4 Si4 O16",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 62
},
{
"id": "mp-15783",
"created_at": "2022-09-04T14:40:02.731252Z",
"structure_string": "K1 Sm1 S2\n1.0\n7.481983 -2.073038 0.000000\n7.481983 2.073038 0.000000\n6.907605 0.000000 3.544369\nK Sm S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sm\n0.735110 0.735110 0.735110 S\n0.264890 0.264890 0.264890 S\n",
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"elements": [
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"Sm",
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"density": 3.829882097927534,
"density_atomic": 0.03638036785749843,
"volume": 109.94941050810601,
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"formula_full": "K1 Sm1 S2",
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"spacegroup": 166
},
{
"id": "mp-34492",
"created_at": "2022-09-04T14:40:02.815782Z",
"structure_string": "Na4 Tb2 O6\n1.0\n5.077462 3.016973 0.000000\n-5.077462 3.016973 0.000000\n0.000000 2.156662 5.509750\nNa Tb O\n4 2 6\ndirect\n0.919564 0.080436 0.750000 Na\n0.245731 0.754269 0.750000 Na\n0.080436 0.919564 0.250000 Na\n0.754269 0.245731 0.250000 Na\n0.594508 0.405492 0.750000 Tb\n0.405492 0.594508 0.250000 Tb\n0.644769 0.785026 0.492231 O\n0.355231 0.214974 0.507769 O\n0.214974 0.355231 0.007769 O\n0.000000 0.500000 0.500000 O\n0.785026 0.644769 0.992231 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 12,
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"volume": 168.80293542015525,
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"formula_full": "Na4 Tb2 O6",
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{
"id": "mp-771029",
"created_at": "2022-09-04T14:40:02.827902Z",
"structure_string": "Li6 Fe2 B2 As2 O14\n1.0\n6.598418 0.000000 0.000000\n0.000000 5.094512 0.000000\n0.000000 0.571150 8.557775\nLi Fe B As O\n6 2 2 2 14\ndirect\n0.750000 0.262192 0.915073 Li\n0.013830 0.763324 0.778596 Li\n0.486170 0.763324 0.778596 Li\n0.513830 0.236676 0.221404 Li\n0.986170 0.236676 0.221404 Li\n0.250000 0.737808 0.084927 Li\n0.250000 0.219417 0.680981 Fe\n0.750000 0.780583 0.319019 Fe\n0.250000 0.276909 0.964119 B\n0.750000 0.723091 0.035881 B\n0.750000 0.277485 0.578813 As\n0.250000 0.722515 0.421187 As\n0.750000 0.660865 0.884402 O\n0.250000 0.022126 0.910052 O\n0.250000 0.479508 0.842428 O\n0.946549 0.182208 0.701432 O\n0.553451 0.182208 0.701432 O\n0.750000 0.613413 0.538215 O\n0.250000 0.851320 0.600898 O\n0.750000 0.148680 0.399102 O\n0.250000 0.386587 0.461785 O\n0.446549 0.817792 0.298568 O\n0.053451 0.817792 0.298568 O\n0.750000 0.520492 0.157572 O\n0.750000 0.977874 0.089948 O\n0.250000 0.339135 0.115598 O\n",
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"formula_full": "Li6 Fe2 B2 As2 O14",
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"updated_at": "2021-11-28T01:34:47.344000Z",
"spacegroup": 11
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{
"id": "mp-1223145",
"created_at": "2022-09-04T14:40:02.920887Z",
"structure_string": "La8 S8 Cl4 O2\n1.0\n4.663928 -8.176714 0.000000\n4.663928 8.176714 0.000000\n0.000000 0.000000 7.089735\nLa S Cl O\n8 8 4 2\ndirect\n0.674997 0.325003 0.786448 La\n0.325003 0.674997 0.286448 La\n0.804616 0.195384 0.234753 La\n0.391458 0.188741 0.258242 La\n0.811259 0.608542 0.258242 La\n0.195384 0.804616 0.734753 La\n0.608542 0.811259 0.758242 La\n0.188741 0.391458 0.758242 La\n0.535956 0.464044 0.528808 S\n0.941903 0.467267 0.525724 S\n0.532733 0.058097 0.525724 S\n0.464044 0.535956 0.028808 S\n0.058097 0.532733 0.025724 S\n0.467267 0.941903 0.025724 S\n0.864474 0.135526 0.859902 S\n0.135526 0.864474 0.359902 S\n0.266249 0.132561 0.859085 Cl\n0.867439 0.733751 0.859085 Cl\n0.733751 0.867439 0.359085 Cl\n0.132561 0.266249 0.359085 Cl\n0.667455 0.332545 0.134408 O\n0.332545 0.667455 0.634408 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "La8 S8 Cl4 O2",
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"spacegroup": 36
},
{
"id": "mp-1094573",
"created_at": "2022-09-04T14:40:02.936327Z",
"structure_string": "Li3 Mg3\n1.0\n1.558185 -8.008867 0.000000\n1.558185 8.008867 0.000000\n0.000000 0.000000 5.065057\nLi Mg\n3 3\ndirect\n0.000145 0.999855 0.000000 Li\n0.666024 0.333976 0.000000 Li\n0.444790 0.555210 0.500000 Li\n0.333720 0.666280 0.000000 Mg\n0.109886 0.890114 0.500000 Mg\n0.778768 0.221232 0.500000 Mg\n",
"nsites": 6,
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{
"id": "mp-756172",
"created_at": "2022-09-04T14:40:02.996002Z",
"structure_string": "Mn6 Nb2 O16\n1.0\n2.958669 -5.124565 0.000000\n2.958669 5.124565 0.000000\n0.000000 0.000000 9.325998\nMn Nb O\n6 2 16\ndirect\n0.167894 0.832106 0.214239 Mn\n0.167894 0.335788 0.214239 Mn\n0.664212 0.832106 0.214239 Mn\n0.335788 0.167894 0.714239 Mn\n0.832106 0.664212 0.714239 Mn\n0.832106 0.167894 0.714239 Mn\n0.333333 0.666667 0.497838 Nb\n0.666667 0.333333 0.997838 Nb\n0.166974 0.833026 0.596945 O\n0.041111 0.520555 0.335903 O\n0.333333 0.666667 0.112756 O\n0.000000 0.000000 0.309060 O\n0.000000 0.000000 0.809060 O\n0.166974 0.333948 0.596945 O\n0.479445 0.958889 0.335903 O\n0.479445 0.520555 0.335903 O\n0.333948 0.166974 0.096945 O\n0.666052 0.833026 0.596945 O\n0.520555 0.479445 0.835903 O\n0.520555 0.041111 0.835903 O\n0.666667 0.333333 0.612756 O\n0.833026 0.666052 0.096945 O\n0.958889 0.479445 0.835903 O\n0.833026 0.166974 0.096945 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Nb",
"O"
],
"chemical_system": "Mn-Nb-O",
"density": 4.529682119345983,
"density_atomic": 0.08486576699686747,
"volume": 282.7995415499618,
"volume_molar": 7.096077691988911,
"formula_full": "Mn6 Nb2 O16",
"formula_reduced": "Mn3NbO8",
"formula_anonymous": "AB3C8",
"energy": -205.2073895,
"energy_per_atom": -8.550307895833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.2073895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0001978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.722000Z",
"spacegroup": 186
},
{
"id": "mp-20684",
"created_at": "2022-09-04T14:40:02.825723Z",
"structure_string": "Pr3 Al1 N1\n1.0\n5.587362 0.000000 0.000000\n0.000000 5.587362 0.000000\n0.000000 0.000000 5.587362\nPr Al N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"elements": [
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"Al",
"N"
],
"chemical_system": "Al-N-Pr",
"density": 4.414446347963168,
"density_atomic": 0.02866484349272519,
"volume": 174.4296982214099,
"volume_molar": 21.008803908273038,
"formula_full": "Pr3 Al1 N1",
"formula_reduced": "Pr3AlN",
"formula_anonymous": "ABC3",
"energy": -21.04617698,
"energy_per_atom": -4.2092353959999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.68517698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.672000Z",
"spacegroup": 221
},
{
"id": "mp-1205651",
"created_at": "2022-09-04T14:40:03.247844Z",
"structure_string": "Sr2 Nd1 U1 O6\n1.0\n-4.442176 -4.442176 0.000000\n-4.442176 0.000000 -4.442176\n0.000000 -4.442176 -4.442176\nSr Nd U O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 U\n0.740491 0.740491 0.259509 O\n0.259509 0.259509 0.740491 O\n0.740491 0.259509 0.740491 O\n0.259509 0.740491 0.259509 O\n0.259509 0.740491 0.740491 O\n0.740491 0.259509 0.259509 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Nd",
"U",
"O"
],
"chemical_system": "Nd-O-Sr-U",
"density": 6.189880539087248,
"density_atomic": 0.05704042072130761,
"volume": 175.31427492196724,
"volume_molar": 10.557672408174247,
"formula_full": "Sr2 Nd1 U1 O6",
"formula_reduced": "Sr2NdUO6",
"formula_anonymous": "ABC2D6",
"energy": -83.68351659,
"energy_per_atom": -8.368351659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.56151659,
"band_gap": 0.5156999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.523000Z",
"spacegroup": 225
}
]
}