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{
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"results": [
{
"id": "mp-1209882",
"created_at": "2022-09-04T14:47:55.353647Z",
"structure_string": "Nd4 Be4 Ge2 O14\n1.0\n7.630683 0.000000 0.000000\n0.000000 7.630683 0.000000\n0.000000 0.000000 4.928971\nNd Be Ge O\n4 4 2 14\ndirect\n0.159533 0.340467 0.505438 Nd\n0.840467 0.659533 0.505438 Nd\n0.659533 0.159533 0.494562 Nd\n0.340467 0.840467 0.494562 Nd\n0.632631 0.867369 0.957753 Be\n0.367369 0.132631 0.957753 Be\n0.132631 0.632631 0.042247 Be\n0.867369 0.367369 0.042247 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.175746 O\n0.500000 0.000000 0.824254 O\n0.641340 0.858660 0.279061 O\n0.358660 0.141340 0.279061 O\n0.141340 0.641340 0.720939 O\n0.858660 0.358660 0.720939 O\n0.076959 0.826376 0.205397 O\n0.923041 0.173624 0.205397 O\n0.173624 0.076959 0.794603 O\n0.423041 0.326376 0.794603 O\n0.826376 0.923041 0.794603 O\n0.576959 0.673624 0.794603 O\n0.326376 0.576959 0.205397 O\n0.673624 0.423041 0.205397 O\n",
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"formula_full": "Nd4 Be4 Ge2 O14",
"formula_reduced": "Nd2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.26992154,
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"updated_at": "2021-11-28T01:38:22.083000Z",
"spacegroup": 113
},
{
"id": "mp-1275173",
"created_at": "2022-09-04T14:48:03.187342Z",
"structure_string": "Li1 V2 Cr1 O6\n1.0\n-0.015238 -2.847216 4.214439\n2.406210 -1.530782 -4.198233\n3.042785 1.595568 4.223131\nLi V Cr O\n1 2 1 6\ndirect\n0.717983 0.282978 0.854206 Li\n0.005882 0.007487 0.010093 V\n0.505109 0.503817 0.492003 V\n0.196233 0.798980 0.407553 Cr\n0.276377 0.106630 0.217737 O\n0.904177 0.383625 0.211415 O\n0.619575 0.738034 0.211554 O\n0.366965 0.208771 0.707404 O\n0.132435 0.617438 0.696966 O\n0.774465 0.853040 0.692665 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.217683413716388,
"density_atomic": 0.09890129024924381,
"volume": 101.11091548754045,
"volume_molar": 6.089041654384326,
"formula_full": "Li1 V2 Cr1 O6",
"formula_reduced": "LiV2CrO6",
"formula_anonymous": "ABC2D6",
"energy": -83.55261809,
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"energy_uncorrected": -74.03161809,
"band_gap": 1.0461999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.558000Z",
"spacegroup": 1
},
{
"id": "mp-1667041",
"created_at": "2022-09-04T14:47:55.357335Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-4.967312 -0.006739 3.097627\n4.518066 -0.004324 7.157366\n4.748975 8.708653 2.020659\nLi Mn Co O\n14 8 2 24\ndirect\n0.832883 0.167011 0.165963 Li\n0.333736 0.666217 0.167583 Li\n0.332945 0.166491 0.666629 Li\n0.833837 0.666912 0.666646 Li\n0.333265 0.166741 0.166475 Li\n0.833474 0.666532 0.166914 Li\n0.166863 0.338395 0.327242 Li\n0.660601 0.834856 0.327021 Li\n0.006557 0.499710 0.006311 Li\n0.499346 0.993580 0.006201 Li\n0.998450 0.001816 0.496556 Li\n0.499067 0.501484 0.497140 Li\n0.167834 0.831721 0.836451 Li\n0.667830 0.331879 0.836169 Li\n0.500693 0.502163 0.001673 Mn\n0.000962 0.995737 0.002299 Mn\n0.165896 0.831362 0.331651 Mn\n0.665755 0.337425 0.331026 Mn\n0.499201 0.000831 0.498294 Mn\n0.997929 0.502627 0.494620 Mn\n0.668905 0.830665 0.838774 Mn\n0.167348 0.332432 0.834997 Mn\n0.833331 0.166543 0.666646 Co\n0.333355 0.666797 0.666680 Co\n0.360401 0.424407 0.166017 O\n0.858165 0.921383 0.167129 O\n0.808491 0.411977 0.166186 O\n0.306250 0.908916 0.167355 O\n0.359419 0.917049 0.669944 O\n0.857353 0.419095 0.662959 O\n0.307194 0.416394 0.663456 O\n0.809227 0.914131 0.670324 O\n0.181285 0.054644 0.344077 O\n0.687047 0.564139 0.340637 O\n0.512719 0.737911 0.992628 O\n0.003091 0.231582 0.989405 O\n0.154159 0.595580 0.340902 O\n0.663431 0.101569 0.343707 O\n0.485372 0.279095 0.989102 O\n0.979635 0.768887 0.992846 O\n0.511924 0.263129 0.486855 O\n0.000725 0.737990 0.487093 O\n0.679421 0.057313 0.846763 O\n0.189111 0.583315 0.846168 O\n0.987320 0.275883 0.486593 O\n0.477557 0.750249 0.487144 O\n0.154736 0.069982 0.846446 O\n0.665904 0.595446 0.846297 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.997152843433004,
"density_atomic": 0.11125606674796797,
"volume": 431.4371467826198,
"volume_molar": 5.412865056286911,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -333.03102075,
"energy_per_atom": -6.938146265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -299.92302075,
"band_gap": 0.7709000000000001,
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"is_magnetic": true,
"total_magnetization": 31.9997248,
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"updated_at": "2021-11-28T01:38:19.855000Z",
"spacegroup": 12
},
{
"id": "mp-1175755",
"created_at": "2022-09-04T14:48:03.613198Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.914340 -0.149864 1.429834\n2.335285 7.362195 -0.579160\n-0.313858 -0.161999 7.737322\nLi Mn Co O\n9 2 5 16\ndirect\n0.993372 0.111917 0.368992 Li\n0.006628 0.631008 0.888083 Li\n0.517534 0.985406 0.488640 Li\n0.482466 0.511360 0.014594 Li\n0.008609 0.868351 0.612886 Li\n0.991391 0.387114 0.131649 Li\n0.495412 0.748388 0.744935 Li\n0.504588 0.255065 0.251612 Li\n0.000000 0.748045 0.251955 Li\n0.000000 0.997557 0.002443 Mn\n0.500000 0.377667 0.622333 Mn\n0.000000 0.505067 0.494933 Co\n0.500000 0.863848 0.136152 Co\n0.000000 0.250758 0.749242 Co\n0.500000 0.622244 0.377756 Co\n0.500000 0.125714 0.874286 Co\n0.753782 0.001689 0.227790 O\n0.757354 0.476660 0.727014 O\n0.276567 0.863775 0.373499 O\n0.273653 0.372315 0.862769 O\n0.748309 0.722830 0.490631 O\n0.767311 0.236419 0.980614 O\n0.277928 0.613400 0.618698 O\n0.241020 0.113243 0.108824 O\n0.242646 0.272986 0.523340 O\n0.246218 0.772210 0.998311 O\n0.726347 0.137231 0.627685 O\n0.723433 0.626501 0.136225 O\n0.232689 0.019386 0.763581 O\n0.251691 0.509369 0.277170 O\n0.758980 0.891176 0.886757 O\n0.722072 0.381302 0.386600 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.213696405486727,
"density_atomic": 0.11231168559810907,
"volume": 284.92137598671,
"volume_molar": 5.361989474140161,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.09428235,
"energy_per_atom": -6.5341963234375,
"energy_above_hull": null,
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"energy_uncorrected": -186.57628235,
"band_gap": 0.4726999999999997,
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"is_magnetic": true,
"total_magnetization": 9.9999895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.900000Z",
"spacegroup": 5
},
{
"id": "mp-1111340",
"created_at": "2022-09-04T14:47:56.736338Z",
"structure_string": "Na1 Li2 Ta1 F6\n1.0\n0.000000 4.262861 4.262861\n4.262861 0.000000 4.262861\n4.262861 4.262861 0.000000\nNa Li Ta F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Ta\n0.760365 0.239635 0.239635 F\n0.239635 0.239635 0.760365 F\n0.239635 0.760365 0.760365 F\n0.239635 0.760365 0.239635 F\n0.760365 0.239635 0.760365 F\n0.760365 0.760365 0.239635 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ta",
"F"
],
"chemical_system": "F-Li-Na-Ta",
"density": 3.556355331005282,
"density_atomic": 0.06454557723760672,
"volume": 154.92928296524116,
"volume_molar": 9.330059498625525,
"formula_full": "Na1 Li2 Ta1 F6",
"formula_reduced": "NaLi2TaF6",
"formula_anonymous": "ABC2D6",
"energy": -55.22098478,
"energy_per_atom": -5.522098478,
"energy_above_hull": null,
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"energy_uncorrected": -52.44898478,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:19.685000Z",
"spacegroup": 225
},
{
"id": "mp-1042006",
"created_at": "2022-09-04T14:48:03.217517Z",
"structure_string": "Ca4 Mn4 P8 O28\n1.0\n-0.005692 0.000514 7.288973\n8.694615 6.224432 1.000937\n-3.811346 6.183301 0.636090\nCa Mn P O\n4 4 8 28\ndirect\n0.641572 0.506217 0.197598 Ca\n0.641569 0.006223 0.697640 Ca\n0.358429 0.493787 0.802402 Ca\n0.358424 0.993772 0.302358 Ca\n0.193125 0.692701 0.438545 Mn\n0.806901 0.307294 0.561466 Mn\n0.193052 0.192604 0.938435 Mn\n0.806958 0.807400 0.061562 Mn\n0.120400 0.414997 0.242477 P\n0.120423 0.915003 0.742459 P\n0.879597 0.585008 0.757521 P\n0.879576 0.084995 0.257542 P\n0.620519 0.226154 0.994075 P\n0.620560 0.726167 0.494056 P\n0.379482 0.773845 0.005929 P\n0.379441 0.273836 0.505939 P\n0.917880 0.408934 0.320869 O\n0.917900 0.908943 0.820837 O\n0.082119 0.591066 0.679130 O\n0.082100 0.091050 0.179164 O\n0.204504 0.533374 0.281030 O\n0.204481 0.033391 0.781047 O\n0.795492 0.466630 0.718969 O\n0.795513 0.966607 0.218957 O\n0.148131 0.382231 0.039776 O\n0.148172 0.882227 0.539769 O\n0.851863 0.617772 0.960222 O\n0.851824 0.117775 0.460231 O\n0.448857 0.636116 0.995825 O\n0.448867 0.136103 0.495829 O\n0.551140 0.363883 0.004176 O\n0.551119 0.863897 0.504158 O\n0.465976 0.136699 0.038523 O\n0.466061 0.636689 0.538509 O\n0.534030 0.863297 0.961481 O\n0.533944 0.363312 0.461491 O\n0.767671 0.203350 0.147112 O\n0.767647 0.703376 0.647094 O\n0.232340 0.796650 0.852883 O\n0.232350 0.296632 0.352904 O\n0.275543 0.804282 0.192934 O\n0.275534 0.304288 0.692952 O\n0.724452 0.195712 0.807069 O\n0.724466 0.695708 0.307047 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 3.163052223263403,
"density_atomic": 0.07790463063934554,
"volume": 564.7931276857619,
"volume_molar": 7.730144807282525,
"formula_full": "Ca4 Mn4 P8 O28",
"formula_reduced": "CaMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -353.63883666,
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"updated_at": "2021-11-28T01:38:27.947000Z",
"spacegroup": 2
},
{
"id": "mp-1305999",
"created_at": "2022-09-04T14:48:02.465853Z",
"structure_string": "Li3 Ti1 Ni4 O8\n1.0\n1.710932 -5.644164 -0.016118\n-5.122384 -1.510968 2.516075\n1.685974 -2.590020 -5.048741\nLi Ti Ni O\n3 1 4 8\ndirect\n0.999983 0.500020 0.000006 Li\n0.499943 0.500029 0.500018 Li\n0.000018 0.500002 0.500017 Li\n0.499979 0.000037 0.000034 Ti\n0.000022 0.999617 0.999810 Ni\n0.999984 0.000106 0.499927 Ni\n0.499826 0.500289 0.000012 Ni\n0.500126 0.999802 0.500151 Ni\n0.754374 0.776337 0.521642 O\n0.245690 0.223586 0.478317 O\n0.234327 0.771679 0.500073 O\n0.765828 0.228376 0.499976 O\n0.269626 0.753831 0.983952 O\n0.735161 0.764820 0.002910 O\n0.264814 0.235282 0.997079 O\n0.730299 0.246186 0.016077 O\n",
"nsites": 16,
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"elements": [
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"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.90820113967146,
"density_atomic": 0.10961094093511047,
"volume": 145.97082976846244,
"volume_molar": 5.494105523247994,
"formula_full": "Li3 Ti1 Ni4 O8",
"formula_reduced": "Li3Ti(NiO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -107.15705337,
"energy_per_atom": -6.697315835625,
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"updated_at": "2021-11-28T01:38:24.254000Z",
"spacegroup": 2
},
{
"id": "mp-759272",
"created_at": "2022-09-04T14:47:46.178528Z",
"structure_string": "Li20 Cr12 Ni4 O32\n1.0\n8.483843 0.000000 0.000000\n0.000000 8.483843 0.000000\n0.000000 0.000000 8.483843\nLi Cr Ni O\n20 12 4 32\ndirect\n0.638579 0.875000 0.888579 Li\n0.625000 0.111421 0.138579 Li\n0.611421 0.361421 0.375000 Li\n0.806763 0.306763 0.193237 Li\n0.693237 0.693237 0.693237 Li\n0.888579 0.638579 0.875000 Li\n0.875000 0.888579 0.638579 Li\n0.861421 0.125000 0.388579 Li\n0.056763 0.943237 0.443237 Li\n0.943237 0.443237 0.056763 Li\n0.138579 0.625000 0.111421 Li\n0.125000 0.388579 0.861421 Li\n0.111421 0.138579 0.625000 Li\n0.306763 0.193237 0.806763 Li\n0.193237 0.806763 0.306763 Li\n0.388579 0.861421 0.125000 Li\n0.375000 0.611421 0.361421 Li\n0.361421 0.375000 0.611421 Li\n0.556763 0.556763 0.556763 Li\n0.443237 0.056763 0.943237 Li\n0.625000 0.872723 0.377277 Cr\n0.627277 0.622723 0.125000 Cr\n0.622723 0.125000 0.627277 Cr\n0.877277 0.875000 0.127277 Cr\n0.875000 0.127277 0.877277 Cr\n0.872723 0.377277 0.625000 Cr\n0.127277 0.877277 0.875000 Cr\n0.125000 0.627277 0.622723 Cr\n0.122723 0.375000 0.372723 Cr\n0.372723 0.122723 0.375000 Cr\n0.377277 0.625000 0.872723 Cr\n0.375000 0.372723 0.122723 Cr\n0.625000 0.375000 0.875000 Ni\n0.875000 0.625000 0.375000 Ni\n0.125000 0.125000 0.125000 Ni\n0.375000 0.875000 0.625000 Ni\n0.616642 0.625888 0.885577 O\n0.614423 0.383358 0.125888 O\n0.616371 0.116371 0.383629 O\n0.625888 0.885577 0.616642 O\n0.624112 0.633358 0.364423 O\n0.633358 0.364423 0.624112 O\n0.633629 0.866371 0.133629 O\n0.635577 0.124112 0.866642 O\n0.866642 0.635577 0.124112 O\n0.864423 0.875888 0.366642 O\n0.866371 0.133629 0.633629 O\n0.875888 0.366642 0.864423 O\n0.874112 0.114423 0.116642 O\n0.883629 0.883629 0.883629 O\n0.883358 0.374112 0.385577 O\n0.885577 0.616642 0.625888 O\n0.116642 0.874112 0.114423 O\n0.114423 0.116642 0.874112 O\n0.116371 0.383629 0.616371 O\n0.125888 0.614423 0.383358 O\n0.124112 0.866642 0.635577 O\n0.133358 0.135577 0.375888 O\n0.133629 0.633629 0.866371 O\n0.135577 0.375888 0.133358 O\n0.366642 0.864423 0.875888 O\n0.364423 0.624112 0.633358 O\n0.366371 0.366371 0.366371 O\n0.375888 0.133358 0.135577 O\n0.374112 0.385577 0.883358 O\n0.383358 0.125888 0.614423 O\n0.383629 0.616371 0.116371 O\n0.385577 0.883358 0.374112 O\n",
"nsites": 68,
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"elements": [
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"O"
],
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"density": 4.104991730549645,
"density_atomic": 0.1113604670720382,
"volume": 610.6296227727865,
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"formula_full": "Li20 Cr12 Ni4 O32",
"formula_reduced": "Li5Cr3NiO8",
"formula_anonymous": "AB3C5D8",
"energy": -483.04256227,
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