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{
"id": "mp-694954",
"created_at": "2022-09-04T14:39:11.007272Z",
"structure_string": "Ca18 La2 Ti18 Mn2 O60\n1.0\n5.434894 0.002900 0.000000\n0.002962 5.517432 0.000000\n0.000000 0.000000 38.542134\nCa La Ti Mn O\n18 2 18 2 60\ndirect\n0.011076 0.959897 0.150052 Ca\n0.011601 0.959299 0.350000 Ca\n0.011076 0.959897 0.549948 Ca\n0.012127 0.961433 0.748750 Ca\n0.012127 0.961433 0.951250 Ca\n0.488134 0.458889 0.350000 Ca\n0.487627 0.458970 0.149997 Ca\n0.487627 0.458970 0.550003 Ca\n0.488965 0.458132 0.748976 Ca\n0.488965 0.458132 0.951024 Ca\n0.513138 0.541025 0.050200 Ca\n0.511715 0.540893 0.250017 Ca\n0.513138 0.541025 0.649800 Ca\n0.511715 0.540893 0.449983 Ca\n0.988308 0.040432 0.250034 Ca\n0.989232 0.039857 0.050327 Ca\n0.988308 0.040432 0.449966 Ca\n0.989232 0.039857 0.649673 Ca\n0.506633 0.530339 0.850000 La\n0.991396 0.028530 0.850000 La\n0.006169 0.497349 0.001373 Ti\n0.997741 0.500537 0.100690 Ti\n0.999851 0.499682 0.200375 Ti\n0.999774 0.499946 0.300111 Ti\n0.999774 0.499946 0.399889 Ti\n0.999851 0.499682 0.499625 Ti\n0.000193 0.499664 0.796890 Ti\n0.000193 0.499664 0.903110 Ti\n0.497504 0.000009 0.099490 Ti\n0.499807 0.999938 0.299914 Ti\n0.499931 0.999476 0.500325 Ti\n0.507668 0.998564 0.999676 Ti\n0.499931 0.999476 0.199675 Ti\n0.499807 0.999938 0.400086 Ti\n0.497504 0.000009 0.600510 Ti\n0.507668 0.998564 0.700324 Ti\n0.006169 0.497349 0.698627 Ti\n0.997741 0.500537 0.599310 Ti\n0.498528 0.000121 0.901635 Mn\n0.498528 0.000121 0.798365 Mn\n0.083096 0.480685 0.050043 O\n0.081958 0.480573 0.249968 O\n0.081958 0.480573 0.450032 O\n0.083096 0.480685 0.649957 O\n0.069738 0.489404 0.850000 O\n0.215743 0.216651 0.191250 O\n0.215482 0.216215 0.108753 O\n0.215491 0.216356 0.308731 O\n0.215491 0.216356 0.391269 O\n0.215482 0.216215 0.591247 O\n0.215743 0.216651 0.508750 O\n0.212638 0.218277 0.708597 O\n0.211548 0.219979 0.791249 O\n0.212638 0.218277 0.991403 O\n0.211548 0.219979 0.908751 O\n0.283837 0.715714 0.108805 O\n0.284045 0.716285 0.191267 O\n0.284024 0.716009 0.308724 O\n0.284024 0.716009 0.391276 O\n0.283837 0.715714 0.591195 O\n0.277018 0.712795 0.908311 O\n0.283043 0.716355 0.708597 O\n0.277018 0.712795 0.791689 O\n0.284045 0.716285 0.508733 O\n0.283043 0.716355 0.991403 O\n0.417211 0.980505 0.050587 O\n0.417211 0.980505 0.649413 O\n0.418395 0.980657 0.250083 O\n0.418395 0.980657 0.449917 O\n0.433179 0.993563 0.850000 O\n0.581627 0.019577 0.350000 O\n0.581605 0.019411 0.150210 O\n0.581605 0.019411 0.549790 O\n0.586534 0.022296 0.747882 O\n0.586534 0.022296 0.952118 O\n0.714594 0.286903 0.009162 O\n0.716529 0.283722 0.091290 O\n0.715923 0.284122 0.291279 O\n0.716380 0.284148 0.208731 O\n0.716529 0.283722 0.608710 O\n0.715923 0.284122 0.408721 O\n0.716380 0.284148 0.491269 O\n0.714594 0.286903 0.690838 O\n0.724687 0.283548 0.808149 O\n0.724687 0.283548 0.891851 O\n0.784192 0.785282 0.009261 O\n0.784600 0.782947 0.091259 O\n0.784529 0.783591 0.208726 O\n0.784390 0.783742 0.291269 O\n0.784390 0.783742 0.408731 O\n0.784529 0.783591 0.491274 O\n0.784600 0.782947 0.608741 O\n0.784192 0.785282 0.690739 O\n0.780115 0.775565 0.891586 O\n0.780115 0.775565 0.808414 O\n0.917848 0.519344 0.149930 O\n0.918039 0.519635 0.350000 O\n0.917848 0.519344 0.550070 O\n0.915018 0.522780 0.749351 O\n0.915018 0.522780 0.950649 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O-Ti",
"density": 4.210667873026273,
"density_atomic": 0.08652394246269056,
"volume": 1155.7494625619997,
"volume_molar": 6.960085946842712,
"formula_full": "Ca18 La2 Ti18 Mn2 O60",
"formula_reduced": "Ca9LaTi9MnO30",
"formula_anonymous": "ABC9D9E30",
"energy": -852.62235154,
"energy_per_atom": -8.5262235154,
"energy_above_hull": null,
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"energy_uncorrected": -808.0663515399999,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0000539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.863000Z",
"spacegroup": 6
},
{
"id": "mp-1073570",
"created_at": "2022-09-04T14:39:11.421790Z",
"structure_string": "Mg4 Si8\n1.0\n3.711463 0.000000 0.000000\n0.000000 6.948341 0.000000\n0.000000 3.223289 8.710386\nMg Si\n4 8\ndirect\n0.000000 0.064415 0.003361 Mg\n0.500000 0.291990 0.472904 Mg\n0.500000 0.473309 0.005650 Mg\n0.000000 0.591092 0.567507 Mg\n0.500000 0.307528 0.772646 Si\n0.000000 0.215263 0.239241 Si\n0.000000 0.549158 0.277729 Si\n0.000000 0.760138 0.805824 Si\n0.500000 0.866890 0.627100 Si\n0.500000 0.771039 0.178395 Si\n0.500000 0.981081 0.344179 Si\n0.000000 0.128097 0.705465 Si\n",
"nsites": 12,
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"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3796430125316013,
"density_atomic": 0.05342168541540861,
"volume": 224.62788110647662,
"volume_molar": 11.272839322031224,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.69791346,
"energy_per_atom": -3.9748261216666667,
"energy_above_hull": null,
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"energy_uncorrected": -48.26591345999999,
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"updated_at": "2021-11-28T01:34:41.535000Z",
"spacegroup": 6
},
{
"id": "mp-1220579",
"created_at": "2022-09-04T14:39:11.458537Z",
"structure_string": "Nb3 Ni9 P6\n1.0\n3.589538 0.000000 0.000000\n0.000000 5.919292 0.000000\n0.000000 0.085657 10.416844\nNb Ni P\n3 9 6\ndirect\n0.500000 0.295823 0.704773 Nb\n0.500000 0.293727 0.293003 Nb\n0.500000 0.794696 0.798152 Nb\n0.000000 0.743747 0.004533 Ni\n0.000000 0.244637 0.498563 Ni\n0.000000 0.634483 0.369556 Ni\n0.000000 0.126081 0.882759 Ni\n0.000000 0.120092 0.125737 Ni\n0.000000 0.631894 0.617379 Ni\n0.500000 0.400543 0.003319 Ni\n0.500000 0.903951 0.496291 Ni\n0.500000 0.800762 0.201204 Ni\n0.000000 0.993671 0.334293 P\n0.000000 0.494663 0.842097 P\n0.000000 0.506645 0.163149 P\n0.000000 0.996621 0.661719 P\n0.500000 0.005336 0.006780 P\n0.500000 0.512828 0.496693 P\n",
"nsites": 18,
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"elements": [
"Nb",
"Ni",
"P"
],
"chemical_system": "Nb-Ni-P",
"density": 7.448475564903762,
"density_atomic": 0.08132574027143269,
"volume": 221.33213838476257,
"volume_molar": 7.4049627336935515,
"formula_full": "Nb3 Ni9 P6",
"formula_reduced": "NbNi3P2",
"formula_anonymous": "AB2C3",
"energy": -126.41223813,
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"updated_at": "2021-11-28T01:34:37.727000Z",
"spacegroup": 6
},
{
"id": "mp-759439",
"created_at": "2022-09-04T14:39:11.430208Z",
"structure_string": "Li4 Fe16 P12 O48\n1.0\n6.466090 0.000000 0.000000\n0.000000 9.355516 0.000000\n0.000000 0.170318 14.926241\nLi Fe P O\n4 16 12 48\ndirect\n0.000000 0.163093 0.155175 Li\n0.500000 0.336002 0.322099 Li\n0.500000 0.335089 0.656012 Li\n0.500000 0.330289 0.996255 Li\n0.756885 0.020115 0.665488 Fe\n0.758557 0.006046 0.001017 Fe\n0.763072 0.004301 0.335059 Fe\n0.241443 0.006046 0.001017 Fe\n0.236928 0.004301 0.335059 Fe\n0.243115 0.020115 0.665488 Fe\n0.237807 0.498888 0.163034 Fe\n0.762193 0.498888 0.163034 Fe\n0.235310 0.482985 0.488697 Fe\n0.245030 0.488218 0.835726 Fe\n0.764690 0.482985 0.488697 Fe\n0.754970 0.488218 0.835726 Fe\n0.000000 0.651318 0.676424 Fe\n0.500000 0.852089 0.842072 Fe\n0.500000 0.858214 0.501937 Fe\n0.500000 0.844015 0.174974 Fe\n0.500000 0.179216 0.160205 P\n0.500000 0.174392 0.488714 P\n0.500000 0.174493 0.825183 P\n0.000000 0.324505 0.321259 P\n0.000000 0.328208 0.657501 P\n0.000000 0.320802 0.993351 P\n0.500000 0.674865 0.346799 P\n0.500000 0.674913 0.010853 P\n0.500000 0.684358 0.674899 P\n0.000000 0.820170 0.172559 P\n0.000000 0.816565 0.840074 P\n0.000000 0.825353 0.509490 P\n0.304194 0.114314 0.117536 O\n0.305694 0.109480 0.783116 O\n0.305827 0.106567 0.448496 O\n0.694173 0.106567 0.448496 O\n0.694306 0.109480 0.783116 O\n0.695806 0.114314 0.117536 O\n0.500000 0.141076 0.262461 O\n0.500000 0.143075 0.592950 O\n0.500000 0.137412 0.928372 O\n0.000000 0.158197 0.301470 O\n0.000000 0.153946 0.985768 O\n0.000000 0.163603 0.647950 O\n0.500000 0.344195 0.139352 O\n0.500000 0.340021 0.467733 O\n0.500000 0.341580 0.805253 O\n0.000000 0.361800 0.422213 O\n0.000000 0.361410 0.094934 O\n0.000000 0.382426 0.756113 O\n0.200561 0.377339 0.949409 O\n0.200620 0.383781 0.277965 O\n0.198441 0.389581 0.611877 O\n0.801559 0.389581 0.611877 O\n0.799439 0.377339 0.949409 O\n0.799380 0.383781 0.277965 O\n0.302879 0.617282 0.053277 O\n0.303194 0.618581 0.390630 O\n0.304850 0.617563 0.718833 O\n0.697121 0.617282 0.053277 O\n0.696806 0.618581 0.390630 O\n0.695150 0.617563 0.718833 O\n0.500000 0.646394 0.243076 O\n0.500000 0.647056 0.906346 O\n0.500000 0.660246 0.572997 O\n0.000000 0.656556 0.183037 O\n0.000000 0.649878 0.843559 O\n0.000000 0.659099 0.533066 O\n0.500000 0.848723 0.698945 O\n0.500000 0.846123 0.027455 O\n0.500000 0.845459 0.361504 O\n0.000000 0.860506 0.737814 O\n0.000000 0.868190 0.410334 O\n0.000000 0.881454 0.075614 O\n0.802769 0.875121 0.886089 O\n0.197231 0.875121 0.886089 O\n0.800986 0.883338 0.557363 O\n0.801576 0.880045 0.220981 O\n0.198424 0.880045 0.220981 O\n0.199014 0.883338 0.557363 O\n",
"nsites": 80,
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"elements": [
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"P",
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],
"chemical_system": "Fe-Li-O-P",
"density": 3.7901341146700527,
"density_atomic": 0.08859925019046072,
"volume": 902.9421787207565,
"volume_molar": 6.79705612299684,
"formula_full": "Li4 Fe16 P12 O48",
"formula_reduced": "LiFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -630.41627161,
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"updated_at": "2021-11-28T01:34:23.959000Z",
"spacegroup": 6
},
{
"id": "mp-532802",
"created_at": "2022-09-04T14:39:11.920731Z",
"structure_string": "Na8 Sr4 Nd8 Ti20 O60\n1.0\n5.565160 0.012280 0.000000\n0.012258 5.494740 0.000000\n0.000000 0.000000 38.711929\nNa Sr Nd Ti O\n8 4 8 20 60\ndirect\n0.520433 0.995654 0.650000 Na\n0.522584 0.996028 0.451211 Na\n0.522584 0.996028 0.848789 Na\n0.974200 0.503716 0.150000 Na\n0.978342 0.496852 0.550609 Na\n0.978342 0.496852 0.749391 Na\n0.976281 0.500800 0.351239 Na\n0.976281 0.500800 0.948761 Na\n0.008190 0.493488 0.049251 Sr\n0.008190 0.493488 0.250749 Sr\n0.502656 0.998267 0.049169 Sr\n0.502656 0.998267 0.250831 Sr\n0.055247 0.486965 0.451125 Nd\n0.054520 0.487649 0.650000 Nd\n0.055247 0.486965 0.848875 Nd\n0.453969 0.991951 0.351626 Nd\n0.462587 0.995724 0.150000 Nd\n0.444712 0.987711 0.550618 Nd\n0.444712 0.987711 0.749382 Nd\n0.453969 0.991951 0.948374 Nd\n0.981188 0.000902 0.997762 Ti\n0.984684 0.000567 0.199590 Ti\n0.989944 0.982798 0.400971 Ti\n0.981188 0.000902 0.302238 Ti\n0.984854 0.982369 0.501562 Ti\n0.984854 0.982369 0.798438 Ti\n0.984576 0.982609 0.599701 Ti\n0.984576 0.982609 0.700299 Ti\n0.989944 0.982798 0.899029 Ti\n0.491188 0.494813 0.100174 Ti\n0.490133 0.493129 0.302058 Ti\n0.513717 0.482235 0.500388 Ti\n0.515118 0.484519 0.897814 Ti\n0.490133 0.493129 0.997942 Ti\n0.513354 0.482303 0.699091 Ti\n0.491188 0.494813 0.199826 Ti\n0.513354 0.482303 0.600909 Ti\n0.515118 0.484519 0.402186 Ti\n0.513717 0.482235 0.799612 Ti\n0.984684 0.000567 0.100410 Ti\n0.998855 0.951523 0.049104 O\n0.998855 0.951523 0.250896 O\n0.985196 0.925939 0.451191 O\n0.984019 0.926099 0.650000 O\n0.985196 0.925939 0.848809 O\n0.244890 0.740654 0.194192 O\n0.244890 0.740654 0.105808 O\n0.241322 0.739212 0.307793 O\n0.214552 0.726957 0.507930 O\n0.214071 0.726915 0.593271 O\n0.214071 0.726915 0.706730 O\n0.218332 0.727213 0.394555 O\n0.214552 0.726957 0.792070 O\n0.241322 0.739212 0.992207 O\n0.218332 0.727213 0.905445 O\n0.276081 0.230697 0.095156 O\n0.274879 0.231049 0.296759 O\n0.274879 0.231049 0.003241 O\n0.289059 0.227214 0.493885 O\n0.288535 0.227144 0.692739 O\n0.276081 0.230697 0.204845 O\n0.290926 0.226482 0.408393 O\n0.290926 0.226482 0.891607 O\n0.288535 0.227144 0.607261 O\n0.289059 0.227214 0.806115 O\n0.515177 0.430019 0.351987 O\n0.510801 0.434014 0.150000 O\n0.518415 0.425861 0.550598 O\n0.518415 0.425861 0.749402 O\n0.515177 0.430019 0.948013 O\n0.503191 0.544287 0.049088 O\n0.503191 0.544287 0.250912 O\n0.485412 0.572262 0.650000 O\n0.486845 0.572357 0.451214 O\n0.486845 0.572357 0.848786 O\n0.728388 0.777950 0.106899 O\n0.728388 0.777950 0.193101 O\n0.725322 0.779745 0.308608 O\n0.710356 0.798124 0.393404 O\n0.706902 0.798292 0.508883 O\n0.706546 0.798164 0.592341 O\n0.706546 0.798164 0.707659 O\n0.706902 0.798292 0.791117 O\n0.725322 0.779745 0.991392 O\n0.710356 0.798124 0.906596 O\n0.770497 0.266955 0.094765 O\n0.769247 0.268061 0.004128 O\n0.770497 0.266955 0.205235 O\n0.769247 0.268061 0.295872 O\n0.798010 0.298708 0.409063 O\n0.795579 0.298151 0.691698 O\n0.796124 0.298003 0.492848 O\n0.795579 0.298151 0.608302 O\n0.798010 0.298708 0.890937 O\n0.796124 0.298003 0.807152 O\n0.023007 0.057723 0.150000 O\n0.019339 0.066877 0.351751 O\n0.015137 0.072720 0.550597 O\n0.015137 0.072720 0.749403 O\n0.019339 0.066877 0.948249 O\n",
"nsites": 100,
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"volume": 1183.770401832026,
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"formula_full": "Na8 Sr4 Nd8 Ti20 O60",
"formula_reduced": "Na2SrNd2Ti5O15",
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},
{
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