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{
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{
"id": "mp-1442837",
"created_at": "2022-09-04T14:42:08.715625Z",
"structure_string": "Mn4 Zn4 O8\n1.0\n1.496301 7.940688 0.000000\n-1.496301 7.940688 0.000000\n0.000000 5.804164 7.938276\nMn Zn O\n4 4 8\ndirect\n0.370488 0.370488 0.952573 Mn\n0.842689 0.842689 0.324100 Mn\n0.157311 0.157311 0.675900 Mn\n0.629512 0.629512 0.047427 Mn\n0.685077 0.685077 0.291191 Zn\n0.314923 0.314923 0.708809 Zn\n0.987322 0.987322 0.386563 Zn\n0.012678 0.012678 0.613437 Zn\n0.146389 0.146389 0.898166 O\n0.535846 0.535846 0.729051 O\n0.464154 0.464154 0.270949 O\n0.853611 0.853611 0.101834 O\n0.846611 0.846611 0.827464 O\n0.208870 0.208870 0.412736 O\n0.153389 0.153389 0.172536 O\n0.791130 0.791130 0.587264 O\n",
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{
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"nsites": 8,
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"formula_full": "V2 O1 F5",
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},
{
"id": "mp-1235042",
"created_at": "2022-09-04T14:42:08.698194Z",
"structure_string": "Sr2 Li1 Co1 W1 O6\n1.0\n5.049962 0.865625 -3.281417\n-1.067956 5.374777 -3.618555\n-0.297971 -0.871997 6.086291\nSr Li Co W O\n2 1 1 1 6\ndirect\n0.214952 0.690848 0.471819 Sr\n0.785007 0.309194 0.528163 Sr\n0.500108 0.999955 0.499888 Li\n0.000003 0.000006 0.000011 Co\n0.500049 0.500030 0.999960 W\n0.668536 0.798550 0.124086 O\n0.182090 0.710031 0.040500 O\n0.817864 0.289942 0.959484 O\n0.331381 0.201440 0.876054 O\n0.316150 0.294994 0.477202 O\n0.683859 0.705011 0.522832 O\n",
"nsites": 11,
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],
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"density": 5.864373666182507,
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"volume": 147.510862030239,
"volume_molar": 8.07573795250035,
"formula_full": "Sr2 Li1 Co1 W1 O6",
"formula_reduced": "Sr2LiCoWO6",
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"spacegroup": 2
},
{
"id": "mp-1228509",
"created_at": "2022-09-04T14:42:08.708477Z",
"structure_string": "Ba2 In3 Au1\n1.0\n2.562311 6.009960 0.000000\n-2.562311 6.009960 0.000000\n0.000000 5.651535 6.247983\nBa In Au\n2 3 1\ndirect\n0.045905 0.045905 0.701531 Ba\n0.953192 0.953192 0.301805 Ba\n0.656015 0.656015 0.283745 In\n0.673328 0.673328 0.894842 In\n0.336787 0.336787 0.098816 In\n0.334773 0.334773 0.719261 Au\n",
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"density": 7.042156695972378,
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"updated_at": "2021-11-28T01:35:37.494000Z",
"spacegroup": 8
},
{
"id": "mp-578931",
"created_at": "2022-09-04T14:42:08.728271Z",
"structure_string": "Cu16 Se8 O32\n1.0\n9.031504 0.000000 0.000000\n0.000000 9.031504 0.000000\n0.000000 0.000000 9.031504\nCu Se O\n16 8 32\ndirect\n0.878032 0.373588 0.368222 Cu\n0.873588 0.131778 0.121968 Cu\n0.126412 0.631778 0.378032 Cu\n0.131778 0.121968 0.873588 Cu\n0.621968 0.626412 0.868222 Cu\n0.631778 0.378032 0.126412 Cu\n0.626412 0.868222 0.621968 Cu\n0.868222 0.621968 0.626412 Cu\n0.881824 0.881824 0.881824 Cu\n0.373588 0.368222 0.878032 Cu\n0.368222 0.878032 0.373588 Cu\n0.381824 0.618176 0.118176 Cu\n0.121968 0.873588 0.131778 Cu\n0.118176 0.381824 0.618176 Cu\n0.378032 0.126412 0.631778 Cu\n0.618176 0.118176 0.381824 Cu\n0.288682 0.788682 0.711318 Se\n0.540501 0.959499 0.040501 Se\n0.788682 0.711318 0.288682 Se\n0.211318 0.211318 0.211318 Se\n0.459499 0.459499 0.459499 Se\n0.040501 0.540501 0.959499 Se\n0.711318 0.288682 0.788682 Se\n0.959499 0.040501 0.540501 Se\n0.508636 0.491364 0.991364 O\n0.687766 0.470167 0.729816 O\n0.029833 0.270184 0.187766 O\n0.240223 0.259777 0.740223 O\n0.991364 0.508636 0.491364 O\n0.270184 0.187766 0.029833 O\n0.482852 0.468481 0.266877 O\n0.031519 0.733123 0.982852 O\n0.470167 0.729816 0.687766 O\n0.491364 0.991364 0.508636 O\n0.812234 0.529833 0.229816 O\n0.468481 0.266877 0.482852 O\n0.017148 0.531519 0.766877 O\n0.312234 0.970167 0.770184 O\n0.529833 0.229816 0.812234 O\n0.770184 0.312234 0.970167 O\n0.970167 0.770184 0.312234 O\n0.982852 0.031519 0.733123 O\n0.187766 0.029833 0.270184 O\n0.008636 0.008636 0.008636 O\n0.733123 0.982852 0.031519 O\n0.517148 0.968481 0.233123 O\n0.531519 0.766877 0.017148 O\n0.729816 0.687766 0.470167 O\n0.229816 0.812234 0.529833 O\n0.740223 0.240223 0.259777 O\n0.968481 0.233123 0.517148 O\n0.766877 0.017148 0.531519 O\n0.259777 0.740223 0.240223 O\n0.759777 0.759777 0.759777 O\n0.233123 0.517148 0.968481 O\n0.266877 0.482852 0.468481 O\n",
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"elements": [
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"density": 4.869702016396596,
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"volume": 736.6823008222156,
"volume_molar": 7.922150912414367,
"formula_full": "Cu16 Se8 O32",
"formula_reduced": "Cu2SeO4",
"formula_anonymous": "AB2C4",
"energy": -310.23841724,
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"spacegroup": 198
},
{
"id": "mp-1113554",
"created_at": "2022-09-04T14:42:08.743945Z",
"structure_string": "Cs2 In1 Ag1 Br6\n1.0\n0.000000 5.611998 5.611998\n5.611998 0.000000 5.611998\n5.611998 5.611998 0.000000\nCs In Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.755995 0.244005 0.244005 Br\n0.244005 0.244005 0.755995 Br\n0.244005 0.755995 0.755995 Br\n0.244005 0.755995 0.244005 Br\n0.755995 0.244005 0.755995 Br\n0.755995 0.755995 0.244005 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.54680718945434,
"density_atomic": 0.02828899256916531,
"volume": 353.49438392160664,
"volume_molar": 21.28792937845396,
"formula_full": "Cs2 In1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -31.96848984,
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"spacegroup": 225
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{
"id": "mp-1666768",
"created_at": "2022-09-04T14:42:08.744505Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.309796 -0.022026 -2.933596\n0.666389 6.096187 -2.188392\n4.829844 0.067728 11.080680\nLi Mn O\n14 10 24\ndirect\n0.666594 0.333360 0.166646 Li\n0.166737 0.333271 0.666662 Li\n0.344764 0.648560 0.083282 Li\n0.834857 0.653417 0.594387 Li\n0.988625 0.018140 0.250011 Li\n0.498518 0.013182 0.739025 Li\n0.651593 0.334944 0.426243 Li\n0.145669 0.327602 0.923234 Li\n0.187827 0.339027 0.410057 Li\n0.681760 0.331718 0.907167 Li\n0.840278 0.662003 0.073032 Li\n0.315544 0.668158 0.590560 Li\n0.493104 0.004832 0.260303 Li\n0.017854 0.998383 0.742807 Li\n0.666774 0.333195 0.666728 Mn\n0.166447 0.333510 0.166679 Mn\n0.988477 0.999623 0.004086 Mn\n0.492378 0.001746 0.505488 Mn\n0.344794 0.667034 0.329141 Mn\n0.840939 0.664748 0.827860 Mn\n0.495142 0.999248 0.004399 Mn\n0.002837 0.006960 0.502431 Mn\n0.837946 0.667735 0.328975 Mn\n0.330643 0.659608 0.830918 Mn\n0.772055 0.987963 0.374376 O\n0.228924 0.986941 0.894763 O\n0.104437 0.679664 0.438510 O\n0.561272 0.678796 0.958971 O\n0.929420 0.316445 0.045753 O\n0.433048 0.318730 0.544479 O\n0.403710 0.350357 0.287497 O\n0.900468 0.347775 0.788922 O\n0.567658 0.669985 0.226251 O\n0.096898 0.667487 0.714489 O\n0.765648 0.996806 0.107024 O\n0.236536 0.999022 0.618860 O\n0.269700 0.986913 0.375974 O\n0.759281 0.989672 0.882087 O\n0.574015 0.676897 0.451173 O\n0.063691 0.679814 0.957369 O\n0.387892 0.313540 0.053677 O\n0.886149 0.322738 0.554406 O\n0.945226 0.353333 0.279653 O\n0.447284 0.343707 0.778968 O\n0.110652 0.649293 0.206412 O\n0.601000 0.652047 0.708366 O\n0.222492 0.017632 0.126898 O\n0.732442 0.014435 0.625003 O\n",
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"formula_full": "Li14 Mn10 O24",
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{
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"structure_string": "Lu2 P2 O8\n1.0\n-3.416037 3.416037 2.980872\n3.416037 -3.416037 2.980872\n3.416037 3.416037 -2.980872\nLu P O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Lu\n0.750000 0.250000 0.500000 Lu\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.836085 0.012776 0.176691 O\n0.909395 0.586085 0.323309 O\n0.262776 0.586085 0.676691 O\n0.836085 0.659395 0.823309 O\n0.340605 0.163915 0.176691 O\n0.413915 0.737224 0.323309 O\n0.413915 0.090605 0.676691 O\n0.987224 0.163915 0.823309 O\n",
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},
{
"id": "mp-1095283",
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"structure_string": "P2 Au2 O8\n1.0\n2.867259 4.012417 0.000000\n-2.867259 4.012417 0.000000\n0.000000 0.955935 7.861541\nP Au O\n2 2 8\ndirect\n0.074219 0.925781 0.750000 P\n0.925781 0.074219 0.250000 P\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.256655 0.798071 0.906081 O\n0.201929 0.743345 0.593919 O\n0.743345 0.201929 0.093919 O\n0.798071 0.256655 0.406081 O\n0.764942 0.906988 0.788359 O\n0.093012 0.235058 0.711641 O\n0.235058 0.093012 0.211641 O\n0.906988 0.764942 0.288359 O\n",
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{
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"created_at": "2022-09-04T14:42:08.825750Z",
"structure_string": "Sc4 Si4 Ir4\n1.0\n4.073701 0.000000 0.000000\n0.000000 6.461166 0.000000\n0.000000 0.000000 7.362679\nSc Si Ir\n4 4 4\ndirect\n0.250000 0.012707 0.314869 Sc\n0.250000 0.512707 0.185131 Sc\n0.750000 0.987293 0.685131 Sc\n0.750000 0.487293 0.814869 Sc\n0.250000 0.288039 0.622165 Si\n0.250000 0.788039 0.877835 Si\n0.750000 0.711961 0.377835 Si\n0.750000 0.211961 0.122165 Si\n0.250000 0.161305 0.940949 Ir\n0.250000 0.661305 0.559051 Ir\n0.750000 0.838695 0.059051 Ir\n0.750000 0.338695 0.440949 Ir\n",
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{
"id": "mp-1227850",
"created_at": "2022-09-04T14:42:08.717511Z",
"structure_string": "Ca4 La8 Mn12 O36\n1.0\n5.561594 0.000000 0.000000\n0.000000 9.560712 0.000000\n0.000000 0.023344 13.539198\nCa La Mn O\n4 8 12 36\ndirect\n0.036518 0.500953 0.749637 Ca\n0.536518 0.999047 0.250363 Ca\n0.963482 0.499047 0.250363 Ca\n0.463482 0.000953 0.749637 Ca\n0.036071 0.163866 0.410555 La\n0.026961 0.831773 0.085994 La\n0.526961 0.668227 0.914006 La\n0.536071 0.336134 0.589445 La\n0.973039 0.168227 0.914006 La\n0.963929 0.836134 0.589445 La\n0.463929 0.663866 0.410555 La\n0.473039 0.331773 0.085994 La\n0.997414 0.833607 0.333507 Mn\n0.000000 0.500000 0.000000 Mn\n0.002586 0.166393 0.666493 Mn\n0.500000 0.000000 0.000000 Mn\n0.497414 0.666393 0.666493 Mn\n0.502586 0.333607 0.333507 Mn\n0.001301 0.167855 0.167633 Mn\n0.998699 0.832145 0.832367 Mn\n0.000000 0.500000 0.500000 Mn\n0.498699 0.667855 0.167633 Mn\n0.501301 0.332145 0.832367 Mn\n0.500000 0.000000 0.500000 Mn\n0.793599 0.950462 0.422576 O\n0.782047 0.618099 0.082213 O\n0.794192 0.288591 0.750678 O\n0.294192 0.211409 0.249322 O\n0.282047 0.881901 0.917787 O\n0.293599 0.549538 0.577424 O\n0.214130 0.094711 0.058119 O\n0.209566 0.754329 0.728267 O\n0.206216 0.429358 0.390663 O\n0.714130 0.405289 0.941881 O\n0.706216 0.070642 0.609337 O\n0.709566 0.745671 0.271733 O\n0.217953 0.381901 0.917787 O\n0.206401 0.049538 0.577424 O\n0.205808 0.711409 0.249322 O\n0.717953 0.118099 0.082213 O\n0.705808 0.788591 0.750678 O\n0.706401 0.450462 0.422576 O\n0.790434 0.245671 0.271733 O\n0.785870 0.905289 0.941881 O\n0.793784 0.570642 0.609337 O\n0.293784 0.929358 0.390663 O\n0.285870 0.594711 0.058119 O\n0.290434 0.254329 0.728267 O\n0.491920 0.190519 0.440814 O\n0.479975 0.856304 0.105529 O\n0.478969 0.518972 0.769545 O\n0.978969 0.981028 0.230455 O\n0.979975 0.643696 0.894471 O\n0.991920 0.309481 0.559186 O\n0.520025 0.143696 0.894471 O\n0.508080 0.809481 0.559186 O\n0.521031 0.481028 0.230455 O\n0.020025 0.356304 0.105529 O\n0.021031 0.018972 0.769545 O\n0.008080 0.690519 0.440814 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 5.78208823679378,
"density_atomic": 0.08334293547701191,
"volume": 719.9170470369323,
"volume_molar": 7.225736321299913,
"formula_full": "Ca4 La8 Mn12 O36",
"formula_reduced": "CaLa2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -506.95313892,
"energy_per_atom": -8.449218982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -462.20513892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0019151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.654000Z",
"spacegroup": 14
},
{
"id": "mp-1189362",
"created_at": "2022-09-04T14:42:08.727558Z",
"structure_string": "Dy2 Ga5 Cu12\n1.0\n4.896705 -4.356641 0.000000\n4.896705 4.356641 0.000000\n1.020563 0.000000 6.474294\nDy Ga Cu\n2 5 12\ndirect\n0.653005 0.653005 0.653005 Dy\n0.346995 0.346995 0.346995 Dy\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.900063 0.900063 0.900063 Ga\n0.099937 0.099937 0.099937 Ga\n0.688144 0.311856 0.000000 Cu\n0.000000 0.688144 0.311856 Cu\n0.311856 0.000000 0.688144 Cu\n0.000000 0.311856 0.688144 Cu\n0.688144 0.000000 0.311856 Cu\n0.311856 0.688144 0.000000 Cu\n0.347655 0.835615 0.347655 Cu\n0.347655 0.347655 0.835615 Cu\n0.835615 0.347655 0.347655 Cu\n0.652345 0.164385 0.652345 Cu\n0.652345 0.652345 0.164385 Cu\n0.164385 0.652345 0.652345 Cu\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Cu"
],
"chemical_system": "Cu-Dy-Ga",
"density": 8.633281720412308,
"density_atomic": 0.06878210663672618,
"volume": 276.23463323606546,
"volume_molar": 8.755388653339793,
"formula_full": "Dy2 Ga5 Cu12",
"formula_reduced": "Dy2Ga5Cu12",
"formula_anonymous": "A2B5C12",
"energy": -77.5963671,
"energy_per_atom": -4.084019321052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.5963671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0427005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.635000Z",
"spacegroup": 166
}
]
}