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{
"id": "mp-1222146",
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"structure_string": "Mg1 In2 Ga2 Cu1 O8\n1.0\n3.370644 0.000000 0.000000\n0.000000 5.894351 0.000000\n0.000000 2.004730 8.449334\nMg In Ga Cu O\n1 2 2 1 8\ndirect\n0.500000 0.715829 0.357477 Mg\n0.000000 0.999176 0.998971 In\n0.500000 0.501315 0.998245 In\n0.000000 0.788607 0.641897 Ga\n0.000000 0.205503 0.362295 Ga\n0.500000 0.286511 0.642768 Cu\n0.500000 0.360175 0.390215 O\n0.000000 0.879610 0.386694 O\n0.500000 0.645655 0.613796 O\n0.000000 0.117301 0.609882 O\n0.500000 0.211416 0.876202 O\n0.000000 0.706678 0.870909 O\n0.500000 0.789841 0.119570 O\n0.000000 0.292384 0.131078 O\n",
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{
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"structure_string": "Mn3 B4 W1\n1.0\n3.010654 0.000000 0.000000\n0.000000 4.278371 0.000000\n0.000000 0.058531 5.628197\nMn B W\n3 4 1\ndirect\n0.000000 0.876777 0.826670 Mn\n0.500000 0.374168 0.678288 Mn\n0.500000 0.120127 0.172259 Mn\n0.000000 0.118256 0.474298 B\n0.000000 0.381677 0.958238 B\n0.500000 0.902677 0.545169 B\n0.500000 0.602609 0.020151 B\n0.000000 0.623708 0.324927 W\n",
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"volume": 72.49508763222879,
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"formula_full": "Mn3 B4 W1",
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{
"id": "mp-29930",
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"structure_string": "Na5 Li1 N2\n1.0\n4.429271 0.000000 0.000000\n0.000000 4.400267 0.000000\n0.000000 0.000650 7.672752\nNa Li N\n5 1 2\ndirect\n0.500000 0.394826 0.044142 Na\n0.000000 0.592925 0.881945 Na\n0.500000 0.591395 0.372126 Na\n0.000000 0.419179 0.543282 Na\n0.500000 0.001611 0.706005 Na\n0.000000 0.998592 0.212706 Li\n0.500000 0.501814 0.711640 N\n0.000000 0.496658 0.211153 N\n",
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"formula_full": "Na5 Li1 N2",
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"spacegroup": 6
},
{
"id": "mp-1247673",
"created_at": "2022-09-04T14:41:48.696147Z",
"structure_string": "Ca8 Ti3 Mn5 O21\n1.0\n7.806876 0.000000 -0.011619\n0.000000 7.823152 0.000000\n-0.011737 0.000000 7.880484\nCa Ti Mn O\n8 3 5 21\ndirect\n0.228710 0.266183 0.263160 Ca\n0.247762 0.290949 0.715023 Ca\n0.228710 0.733817 0.263160 Ca\n0.247762 0.709051 0.715023 Ca\n0.763418 0.249071 0.283295 Ca\n0.696995 0.284358 0.753752 Ca\n0.763418 0.750929 0.283295 Ca\n0.696995 0.715642 0.753752 Ca\n0.044290 0.000000 0.992343 Ti\n0.016023 0.000000 0.527164 Ti\n0.493940 0.000000 0.994150 Ti\n0.985704 0.500000 0.015616 Mn\n0.990916 0.500000 0.508347 Mn\n0.512251 0.000000 0.469128 Mn\n0.477926 0.500000 0.994897 Mn\n0.494885 0.500000 0.483501 Mn\n0.084338 0.000000 0.759139 O\n0.939911 0.500000 0.256695 O\n0.046566 0.500000 0.771587 O\n0.624508 0.000000 0.177412 O\n0.587264 0.000000 0.769018 O\n0.453961 0.500000 0.737543 O\n0.260009 0.000000 0.076875 O\n0.227109 0.000000 0.420178 O\n0.242753 0.500000 0.075854 O\n0.245806 0.500000 0.461252 O\n0.791686 0.000000 0.457304 O\n0.732187 0.500000 0.963219 O\n0.739126 0.500000 0.538533 O\n0.961341 0.200427 0.066107 O\n0.008452 0.251478 0.511088 O\n0.961341 0.799573 0.066107 O\n0.008452 0.748522 0.511088 O\n0.476502 0.252136 0.980317 O\n0.496239 0.257490 0.452380 O\n0.476502 0.747864 0.980317 O\n0.496239 0.742510 0.452380 O\n",
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"elements": [
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],
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"density": 3.7085765017596595,
"density_atomic": 0.07687599420087872,
"volume": 481.2945885723202,
"volume_molar": 7.833577728131891,
"formula_full": "Ca8 Ti3 Mn5 O21",
"formula_reduced": "Ca8Ti3Mn5O21",
"formula_anonymous": "A3B5C8D21",
"energy": -296.92343988,
"energy_per_atom": -8.024957834594595,
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"spacegroup": 6
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{
"id": "mp-1226373",
"created_at": "2022-09-04T14:41:49.262454Z",
"structure_string": "Cr12 Sb4 As8\n1.0\n3.697590 0.000000 0.000000\n0.000000 8.696758 0.000000\n0.000000 2.949097 12.969180\nCr Sb As\n12 4 8\ndirect\n0.000000 0.027513 0.735239 Cr\n0.000000 0.354687 0.075711 Cr\n0.000000 0.694766 0.400772 Cr\n0.000000 0.826312 0.589563 Cr\n0.000000 0.147730 0.929230 Cr\n0.000000 0.494011 0.257850 Cr\n0.500000 0.294801 0.597768 Cr\n0.500000 0.638762 0.932448 Cr\n0.500000 0.963695 0.264010 Cr\n0.500000 0.531698 0.733641 Cr\n0.500000 0.850554 0.081247 Cr\n0.500000 0.182884 0.415247 Cr\n0.000000 0.850312 0.931653 Sb\n0.000000 0.182694 0.268130 Sb\n0.000000 0.516688 0.592677 Sb\n0.000000 0.458477 0.874825 Sb\n0.000000 0.795502 0.212186 As\n0.000000 0.128463 0.546240 As\n0.500000 0.146031 0.067887 As\n0.500000 0.482203 0.399196 As\n0.500000 0.819726 0.731561 As\n0.500000 0.537272 0.121350 As\n0.500000 0.870400 0.453648 As\n0.500000 0.204820 0.787920 As\n",
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"elements": [
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"density": 6.8100373731779325,
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"volume": 417.0505102322246,
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"formula_full": "Cr12 Sb4 As8",
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"updated_at": "2021-11-28T01:35:28.666000Z",
"spacegroup": 6
},
{
"id": "mp-1217186",
"created_at": "2022-09-04T14:41:50.250048Z",
"structure_string": "Ti3 Sn5 S12\n1.0\n3.644594 0.000000 0.000000\n0.000000 9.133569 0.000000\n0.000000 0.238648 13.643722\nTi Sn S\n3 5 12\ndirect\n0.000000 0.157784 0.952804 Ti\n0.500000 0.329499 0.444832 Ti\n0.500000 0.844036 0.046652 Ti\n0.500000 0.969607 0.675444 Sn\n0.500000 0.457417 0.833479 Sn\n0.000000 0.039022 0.329708 Sn\n0.000000 0.545231 0.170334 Sn\n0.000000 0.657168 0.549037 Sn\n0.500000 0.836132 0.490534 S\n0.500000 0.315062 0.009596 S\n0.000000 0.176422 0.506712 S\n0.000000 0.684878 0.992202 S\n0.000000 0.772440 0.718711 S\n0.000000 0.264286 0.790022 S\n0.500000 0.236990 0.284547 S\n0.500000 0.737577 0.211340 S\n0.500000 0.473162 0.602833 S\n0.500000 0.990951 0.896285 S\n0.000000 0.503410 0.391098 S\n0.000000 0.008926 0.103830 S\n",
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"density": 4.101972211426398,
"density_atomic": 0.04403595953646874,
"volume": 454.17427508163723,
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"formula_full": "Ti3 Sn5 S12",
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"energy": -115.21140417,
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{
"id": "mp-768441",
"created_at": "2022-09-04T14:41:50.614297Z",
"structure_string": "Li19 Co4 O16\n1.0\n6.725288 0.000000 0.000000\n0.000000 7.183697 0.000000\n0.000000 0.019233 7.869139\nLi Co O\n19 4 16\ndirect\n0.762782 0.502240 0.019675 Li\n0.237218 0.502240 0.019675 Li\n0.500000 0.754381 0.915521 Li\n0.739116 0.998208 0.842079 Li\n0.260884 0.998208 0.842079 Li\n0.000000 0.740258 0.737209 Li\n0.746337 0.462694 0.659964 Li\n0.253663 0.462694 0.659964 Li\n0.000000 0.247329 0.585940 Li\n0.246131 0.997582 0.487745 Li\n0.753869 0.997582 0.487745 Li\n0.000000 0.743534 0.418317 Li\n0.754005 0.515279 0.341505 Li\n0.245995 0.515279 0.341505 Li\n0.000000 0.257437 0.270229 Li\n0.500000 0.756891 0.223504 Li\n0.257165 0.021524 0.163752 Li\n0.742835 0.021524 0.163752 Li\n0.500000 0.264483 0.061048 Li\n0.000000 0.236198 0.896794 Co\n0.500000 0.729681 0.602287 Co\n0.500000 0.263443 0.382492 Co\n0.000000 0.776381 0.109349 Co\n0.756779 0.219405 0.997788 O\n0.243221 0.219405 0.997788 O\n0.000000 0.466112 0.775838 O\n0.500000 0.552441 0.757563 O\n0.000000 0.028257 0.732749 O\n0.500000 0.940303 0.711892 O\n0.749268 0.712164 0.523833 O\n0.250732 0.712164 0.523833 O\n0.756125 0.281830 0.466413 O\n0.243875 0.281830 0.466413 O\n0.500000 0.018447 0.294827 O\n0.000000 0.969080 0.282093 O\n0.500000 0.475669 0.222567 O\n0.000000 0.537774 0.216526 O\n0.746295 0.789722 0.023564 O\n0.253705 0.789722 0.023564 O\n",
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{
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"created_at": "2022-09-04T14:41:51.107776Z",
"structure_string": "Na6 V4 P4 O20 F2\n1.0\n5.697509 -0.077086 -3.090429\n-1.591379 5.470143 -3.087670\n0.264555 0.353258 13.986121\nNa V P O F\n6 4 4 20 2\ndirect\n0.250559 0.314236 0.498399 Na\n0.248089 0.314344 0.998501 Na\n0.732722 0.259136 0.499773 Na\n0.728106 0.743256 0.502380 Na\n0.687251 0.750945 0.001554 Na\n0.736765 0.263981 0.999965 Na\n0.204948 0.195936 0.698940 V\n0.204081 0.193481 0.198360 V\n0.806507 0.796099 0.801456 V\n0.806266 0.797140 0.300992 V\n0.248351 0.753072 0.750466 P\n0.248801 0.752648 0.250733 P\n0.746550 0.252366 0.749390 P\n0.746648 0.252830 0.249431 P\n0.148373 0.843491 0.839509 O\n0.161016 0.473632 0.662578 O\n0.159445 0.853434 0.661293 O\n0.362487 0.346298 0.856554 O\n0.527555 0.837974 0.837444 O\n0.147158 0.844029 0.339124 O\n0.469603 0.168786 0.660213 O\n0.161754 0.473192 0.163198 O\n0.159423 0.852382 0.161312 O\n0.363308 0.343900 0.355917 O\n0.656832 0.637722 0.643873 O\n0.832196 0.145207 0.836244 O\n0.833552 0.529383 0.839383 O\n0.528345 0.837032 0.337973 O\n0.854552 0.165389 0.662997 O\n0.469987 0.167653 0.159839 O\n0.653609 0.637954 0.143361 O\n0.832449 0.146438 0.336676 O\n0.834508 0.529957 0.339229 O\n0.854152 0.165911 0.162957 O\n0.993087 0.007988 0.500056 F\n0.991964 0.007778 0.999932 F\n",
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{
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"structure_string": "Nd2 H6 O6\n1.0\n3.716970 0.000000 0.000000\n0.000000 6.526416 0.000000\n0.000000 3.220021 5.729909\nNd H O\n2 6 6\ndirect\n0.500000 0.338210 0.324615 Nd\n0.000000 0.665779 0.664302 Nd\n0.500000 0.867449 0.852544 H\n0.500000 0.858890 0.283231 H\n0.500000 0.277480 0.859697 H\n0.000000 0.137133 0.140580 H\n0.000000 0.141616 0.695312 H\n0.000000 0.721315 0.136653 H\n0.500000 0.913413 0.687336 O\n0.500000 0.690538 0.394200 O\n0.500000 0.396446 0.908683 O\n0.000000 0.087745 0.306542 O\n0.000000 0.311258 0.592854 O\n0.000000 0.608273 0.080042 O\n",
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{
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"structure_string": "Cd3 As1 I3\n1.0\n4.561308 0.000000 0.000000\n0.000000 7.561420 0.000000\n0.000000 0.123262 8.003985\nCd As I\n3 1 3\ndirect\n0.500000 0.398627 0.163041 Cd\n0.000000 0.944708 0.285157 Cd\n0.500000 0.940081 0.865487 Cd\n0.500000 0.055892 0.168870 As\n0.000000 0.054127 0.655036 I\n0.000000 0.551569 0.354533 I\n0.500000 0.562995 0.841208 I\n",
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"is_magnetic": false,
"total_magnetization": 0.000778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.255000Z",
"spacegroup": 6
},
{
"id": "mp-1305431",
"created_at": "2022-09-04T14:41:51.838300Z",
"structure_string": "Ca2 Y2 Mn4 O12\n1.0\n5.377767 -0.110427 0.000071\n-0.114573 5.617178 0.000000\n0.000110 -0.000005 7.468927\nCa Y Mn O\n2 2 4 12\ndirect\n0.511308 0.556431 0.250005 Ca\n0.009825 0.943859 0.750012 Ca\n0.985546 0.067426 0.250008 Y\n0.482354 0.431175 0.749999 Y\n0.499664 0.995427 0.500005 Mn\n0.997677 0.505560 0.500046 Mn\n0.997673 0.505636 0.999908 Mn\n0.499680 0.995565 0.999969 Mn\n0.393777 0.968968 0.250011 O\n0.900897 0.524922 0.749973 O\n0.083720 0.473573 0.249969 O\n0.592555 0.034528 0.750003 O\n0.792846 0.814765 0.049064 O\n0.309986 0.697217 0.949452 O\n0.309943 0.697127 0.550564 O\n0.792840 0.814676 0.450962 O\n0.701303 0.290671 0.452774 O\n0.218525 0.195824 0.544588 O\n0.218555 0.195889 0.955443 O\n0.701327 0.290760 0.047244 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Y",
"density": 4.93107002589549,
"density_atomic": 0.08868160538224137,
"volume": 225.5259127729439,
"volume_molar": 6.79074395873075,
"formula_full": "Ca2 Y2 Mn4 O12",
"formula_reduced": "CaYMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -168.36097756,
"energy_per_atom": -8.418048878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.44497756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:30.754000Z",
"spacegroup": 6
},
{
"id": "mp-1247851",
"created_at": "2022-09-04T14:41:51.920942Z",
"structure_string": "Al10 Si2 O19\n1.0\n2.950360 0.000000 0.000000\n0.000000 7.485067 0.019683\n0.000000 0.012142 16.049823\nAl Si O\n10 2 19\ndirect\n0.000000 0.010677 0.005519 Al\n0.000000 0.986294 0.497690 Al\n0.500000 0.348758 0.914134 Al\n0.500000 0.253673 0.360682 Al\n0.500000 0.648602 0.070644 Al\n0.500000 0.769221 0.650473 Al\n0.500000 0.747145 0.889139 Al\n0.500000 0.839387 0.338785 Al\n0.000000 0.519294 0.236572 Al\n0.000000 0.481574 0.754324 Al\n0.500000 0.146131 0.185721 Si\n0.500000 0.154657 0.656548 Si\n0.000000 0.597015 0.125243 O\n0.000000 0.872560 0.906737 O\n0.500000 0.358405 0.202541 O\n0.500000 0.660574 0.268317 O\n0.500000 0.124302 0.450312 O\n0.500000 0.340371 0.709729 O\n0.500000 0.878506 0.049301 O\n0.500000 0.056932 0.280788 O\n0.500000 0.971999 0.709030 O\n0.500000 0.168345 0.985908 O\n0.500000 0.562458 0.967154 O\n0.500000 0.615269 0.799002 O\n0.500000 0.870992 0.548007 O\n0.000000 0.097205 0.141338 O\n0.000000 0.163498 0.599908 O\n0.000000 0.373702 0.339627 O\n0.000000 0.843174 0.396624 O\n0.000000 0.340084 0.854902 O\n0.000000 0.641197 0.661902 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.951428836435796,
"density_atomic": 0.08746244362323487,
"volume": 354.437844585498,
"volume_molar": 6.885401905693138,
"formula_full": "Al10 Si2 O19",
"formula_reduced": "Al10Si2O19",
"formula_anonymous": "A2B10C19",
"energy": -245.61796293,
"energy_per_atom": -7.923160094516129,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -232.56496293,
"band_gap": 3.5785,
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"total_magnetization": 0.0001552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.069000Z",
"spacegroup": 6
}
]
}