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{
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"results": [
{
"id": "mp-1175243",
"created_at": "2022-09-04T14:42:01.680699Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.968660 0.000000 0.000000\n0.121008 5.084836 0.000000\n0.852794 0.509448 14.434635\nLi Mn Co O\n7 4 1 12\ndirect\n0.001287 0.338665 0.167461 Li\n0.500911 0.167726 0.333646 Li\n0.998264 0.995170 0.499672 Li\n0.502638 0.839145 0.671809 Li\n0.000050 0.666023 0.832951 Li\n0.496738 0.494287 0.994668 Li\n0.500552 0.167271 0.832450 Li\n0.995744 0.009671 0.993219 Mn\n0.003898 0.325861 0.671247 Mn\n0.491811 0.830132 0.165202 Mn\n0.000901 0.664927 0.335939 Mn\n0.512129 0.501745 0.502673 Co\n0.475939 0.138680 0.075974 O\n0.029946 0.982180 0.251468 O\n0.531766 0.815536 0.420098 O\n0.038431 0.640982 0.581010 O\n0.482394 0.479411 0.738587 O\n0.007244 0.314236 0.923581 O\n0.464509 0.511604 0.249612 O\n0.971258 0.351597 0.419392 O\n0.523580 0.200228 0.589159 O\n0.992514 0.019628 0.740592 O\n0.517575 0.855844 0.926400 O\n0.959918 0.689451 0.083192 O\n",
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"O"
],
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"volume": 217.8929695464631,
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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},
{
"id": "mp-753343",
"created_at": "2022-09-04T14:42:01.682526Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000437 4.855271 0.000193\n2.428079 2.428009 3.861672\n14.565027 0.000994 -7.721811\nLi V Si O\n4 4 4 16\ndirect\n0.874986 0.249995 0.624957 Li\n0.625023 0.749973 0.874996 Li\n0.375090 0.249944 0.125096 Li\n0.125069 0.749978 0.375002 Li\n0.250022 0.500061 0.750010 V\n0.000117 0.999909 0.999966 V\n0.749992 0.499999 0.249941 V\n0.499957 0.999985 0.500067 V\n0.562437 0.874994 0.687481 Si\n0.312465 0.375043 0.937491 Si\n0.062474 0.875052 0.187626 Si\n0.812575 0.374931 0.437391 Si\n0.651388 0.282172 0.514118 O\n0.401517 0.782103 0.764249 O\n0.151472 0.282238 0.014257 O\n0.901245 0.782418 0.264359 O\n0.338019 0.955940 0.604852 O\n0.088064 0.456095 0.854845 O\n0.838328 0.956323 0.104926 O\n0.588167 0.455954 0.354775 O\n0.908249 0.598523 0.672218 O\n0.658198 0.098299 0.922328 O\n0.408093 0.598176 0.172454 O\n0.158456 0.098359 0.422301 O\n0.601898 0.163524 0.708513 O\n0.352101 0.663479 0.958522 O\n0.102515 0.163127 0.208816 O\n0.852082 0.663406 0.458440 O\n",
"nsites": 28,
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"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7357450631491687,
"density_atomic": 0.07690116467787922,
"volume": 364.10371828938315,
"volume_molar": 7.831013724207329,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -221.99015892,
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"updated_at": "2021-11-28T01:35:43.246000Z",
"spacegroup": 82
},
{
"id": "mp-1206883",
"created_at": "2022-09-04T14:42:00.519198Z",
"structure_string": "K2 Co1 F6\n1.0\n0.000000 4.182197 4.182197\n4.182197 0.000000 4.182197\n4.182197 4.182197 0.000000\nK Co F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Co\n0.776698 0.223302 0.223302 F\n0.223302 0.776698 0.776698 F\n0.223302 0.776698 0.223302 F\n0.776698 0.223302 0.776698 F\n0.223302 0.223302 0.776698 F\n0.776698 0.776698 0.223302 F\n",
"nsites": 9,
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"elements": [
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"Co",
"F"
],
"chemical_system": "Co-F-K",
"density": 2.850278628495738,
"density_atomic": 0.061517553455310715,
"volume": 146.29970625437875,
"volume_molar": 9.789304713450235,
"formula_full": "K2 Co1 F6",
"formula_reduced": "K2CoF6",
"formula_anonymous": "AB2C6",
"energy": -43.08543768,
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"spacegroup": 225
},
{
"id": "mp-1245046",
"created_at": "2022-09-04T14:42:01.699372Z",
"structure_string": "Ga50 N50\n1.0\n11.806677 0.150982 0.163350\n0.140906 11.855036 0.383672\n0.154919 0.377080 11.333906\nGa N\n50 50\ndirect\n0.041534 0.939263 0.481230 Ga\n0.056324 0.837061 0.220810 Ga\n0.825067 0.847305 0.927531 Ga\n0.197640 0.909128 0.810701 Ga\n0.161938 0.094948 0.119524 Ga\n0.233552 0.520232 0.768753 Ga\n0.609301 0.773961 0.755092 Ga\n0.934969 0.080096 0.220971 Ga\n0.352993 0.163621 0.573464 Ga\n0.453314 0.094059 0.121688 Ga\n0.414573 0.893158 0.679498 Ga\n0.327621 0.074099 0.870432 Ga\n0.530192 0.338721 0.118665 Ga\n0.796407 0.340909 0.297092 Ga\n0.121392 0.209273 0.381156 Ga\n0.687058 0.054572 0.898212 Ga\n0.215208 0.007952 0.583229 Ga\n0.503320 0.510289 0.824087 Ga\n0.146839 0.754684 0.664518 Ga\n0.901912 0.190784 0.438058 Ga\n0.784632 0.927164 0.447919 Ga\n0.488413 0.399304 0.554908 Ga\n0.897980 0.539603 0.435781 Ga\n0.865973 0.143172 0.984496 Ga\n0.325768 0.307188 0.340563 Ga\n0.368676 0.752841 0.883885 Ga\n0.933339 0.590718 0.170352 Ga\n0.090462 0.374917 0.195573 Ga\n0.538084 0.886959 0.309547 Ga\n0.676250 0.150753 0.117616 Ga\n0.888541 0.350188 0.839489 Ga\n0.764820 0.225441 0.635181 Ga\n0.504166 0.085264 0.720363 Ga\n0.003693 0.711808 0.436522 Ga\n0.333903 0.883279 0.085860 Ga\n0.014892 0.511674 0.714969 Ga\n0.753840 0.531811 0.701761 Ga\n0.873012 0.766895 0.690346 Ga\n0.895158 0.628720 0.939968 Ga\n0.772700 0.797708 0.213690 Ga\n0.677301 0.428959 0.463618 Ga\n0.731387 0.403490 0.015675 Ga\n0.007557 0.953080 0.963039 Ga\n0.330853 0.315784 0.756804 Ga\n0.584648 0.892179 0.014399 Ga\n0.394367 0.675907 0.623996 Ga\n0.277541 0.841919 0.436723 Ga\n0.634023 0.693501 0.499130 Ga\n0.611364 0.306233 0.810293 Ga\n0.651459 0.658629 0.966497 Ga\n0.601632 0.168174 0.456913 N\n0.316234 0.348647 0.961987 N\n0.396923 0.049551 0.379876 N\n0.993289 0.799019 0.581033 N\n0.120435 0.818574 0.373309 N\n0.890421 0.610836 0.759500 N\n0.484123 0.380511 0.726975 N\n0.633160 0.605601 0.790616 N\n0.753669 0.021286 0.201124 N\n0.281010 0.557916 0.116174 N\n0.575393 0.388636 0.954175 N\n0.529480 0.771762 0.919603 N\n0.173243 0.519901 0.417586 N\n0.754467 0.557219 0.525741 N\n0.043408 0.286680 0.637271 N\n0.960787 0.025285 0.712413 N\n0.072117 0.188828 0.216412 N\n0.639216 0.561748 0.278130 N\n0.374682 0.307687 0.500650 N\n0.716474 0.795026 0.056061 N\n0.110407 0.729883 0.083448 N\n0.098062 0.751490 0.983938 N\n0.272183 0.315174 0.046334 N\n0.045819 0.975699 0.129554 N\n0.377055 0.672434 0.306103 N\n0.367157 0.607985 0.803027 N\n0.756380 0.363377 0.734467 N\n0.484435 0.927445 0.147353 N\n0.404605 0.588291 0.347327 N\n0.139778 0.522356 0.933905 N\n0.590328 0.553266 0.195383 N\n0.918676 0.024516 0.400313 N\n0.713447 0.945199 0.281326 N\n0.216270 0.516061 0.504597 N\n0.306818 0.061586 0.047009 N\n0.922636 0.740774 0.253912 N\n0.357533 0.593505 0.069310 N\n0.063021 0.480032 0.982257 N\n0.095908 0.179392 0.950305 N\n0.904099 0.466640 0.287380 N\n0.699381 0.310823 0.160311 N\n0.605504 0.154912 0.360162 N\n0.371575 0.110617 0.299533 N\n0.135890 0.261504 0.638615 N\n0.907915 0.103074 0.732057 N\n0.645121 0.154071 0.757640 N\n0.756660 0.842008 0.772728 N\n0.105997 0.248957 0.877326 N\n0.407762 0.357151 0.212163 N\n0.768028 0.555309 0.024300 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.388335575388051,
"density_atomic": 0.06312497129748489,
"volume": 1584.1591361481435,
"volume_molar": 9.540029304124124,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -563.4648252999999,
"energy_per_atom": -5.634648252999999,
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"energy_uncorrected": -545.4148253,
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"updated_at": "2021-11-28T01:35:41.441000Z",
"spacegroup": 1
},
{
"id": "mp-1100809",
"created_at": "2022-09-04T14:42:01.885995Z",
"structure_string": "Zr3 Cu6 Cl18\n1.0\n11.624485 0.086094 -0.052115\n-5.738287 9.529007 -0.055185\n-0.037496 -0.042715 6.138903\nZr Cu Cl\n3 6 18\ndirect\n0.335662 0.670193 0.033850 Zr\n0.000139 0.997589 0.490840 Zr\n0.656443 0.325095 0.974453 Zr\n0.417476 0.837297 0.627875 Cu\n0.102055 0.206711 0.889504 Cu\n0.238013 0.473532 0.409896 Cu\n0.767136 0.534064 0.586489 Cu\n0.900451 0.800558 0.110370 Cu\n0.768165 0.231731 0.573151 Cu\n0.105618 0.894347 0.268420 Cl\n0.226154 0.769826 0.799088 Cl\n0.123547 0.561798 0.247362 Cl\n0.107210 0.218041 0.267013 Cl\n0.223641 0.447308 0.783027 Cl\n0.440972 0.882776 0.267928 Cl\n0.203348 0.101274 0.730860 Cl\n0.437683 0.557859 0.253281 Cl\n0.540874 0.765679 0.804156 Cl\n0.466185 0.230655 0.198931 Cl\n0.565615 0.440653 0.741726 Cl\n0.789380 0.895011 0.268102 Cl\n0.561370 0.115040 0.726704 Cl\n0.779040 0.553540 0.212438 Cl\n0.890232 0.781787 0.731075 Cl\n0.884898 0.444734 0.754098 Cl\n0.771762 0.229424 0.204705 Cl\n0.893229 0.109778 0.719259 Cl\n",
"nsites": 27,
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"elements": [
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"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Zr",
"density": 3.1439408948587486,
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"volume": 682.9792479909407,
"volume_molar": 15.233322842816268,
"formula_full": "Zr3 Cu6 Cl18",
"formula_reduced": "Zr(CuCl3)2",
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"updated_at": "2021-11-28T01:35:33.200000Z",
"spacegroup": 1
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{
"id": "mp-865879",
"created_at": "2022-09-04T14:42:01.734871Z",
"structure_string": "Li2 Ag1 Au1\n1.0\n0.000000 3.154724 3.154724\n3.154724 0.000000 3.154724\n3.154724 3.154724 0.000000\nLi Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"density": 8.42829846652872,
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"volume": 62.79341532656962,
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"formula_full": "Li2 Ag1 Au1",
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"updated_at": "2021-11-28T01:35:37.113000Z",
"spacegroup": 225
},
{
"id": "mp-1190087",
"created_at": "2022-09-04T14:42:01.807667Z",
"structure_string": "Cs4 Li4 I8\n1.0\n2.443045 -10.263915 0.000000\n2.443045 10.263915 0.000000\n0.000000 0.000000 13.573601\nCs Li I\n4 4 8\ndirect\n0.342904 0.657096 0.984158 Cs\n0.657096 0.342904 0.484158 Cs\n0.510529 0.489471 0.763029 Cs\n0.489471 0.510529 0.263029 Cs\n0.868010 0.131990 0.547324 Li\n0.131990 0.868010 0.047324 Li\n0.280932 0.719068 0.284289 Li\n0.719068 0.280932 0.784289 Li\n0.311220 0.688780 0.482861 I\n0.688780 0.311220 0.982861 I\n0.146560 0.853440 0.255023 I\n0.853440 0.146560 0.755023 I\n0.999885 0.000115 0.505131 I\n0.000115 0.999885 0.005131 I\n0.837411 0.162589 0.219876 I\n0.162589 0.837411 0.719876 I\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.841100808698036,
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"volume": 680.7216884778944,
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"formula_full": "Cs4 Li4 I8",
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},
{
"id": "mp-1272719",
"created_at": "2022-09-04T14:42:00.018772Z",
"structure_string": "Sr8 Ta4 Mn4 O24\n1.0\n7.874183 0.000142 0.000048\n0.000048 0.000136 7.874114\n3.936990 -8.383177 3.936963\nSr Ta Mn O\n8 4 4 24\ndirect\n0.125027 0.124959 0.249992 Sr\n0.874905 0.374983 0.750008 Sr\n0.375083 0.875021 0.750008 Sr\n0.624957 0.625106 0.249985 Sr\n0.375073 0.375019 0.749996 Sr\n0.125049 0.625087 0.249997 Sr\n0.624965 0.124946 0.249979 Sr\n0.874890 0.875027 0.750020 Sr\n0.499915 0.499862 0.000252 Ta\n0.249714 0.749552 0.500675 Ta\n0.750416 0.250299 0.499285 Ta\n0.000059 0.000052 0.999791 Ta\n0.249958 0.249792 0.500209 Mn\n0.000084 0.500016 0.999892 Mn\n0.499968 0.000042 0.999944 Mn\n0.750024 0.749977 0.499989 Mn\n0.249550 0.496323 0.500919 O\n0.000162 0.747065 0.999677 O\n0.499870 0.246680 0.000238 O\n0.750395 0.997193 0.499185 O\n0.118436 0.118448 0.763102 O\n0.868622 0.368677 0.262657 O\n0.367947 0.868009 0.264023 O\n0.618172 0.618221 0.763576 O\n0.003621 0.250412 0.499111 O\n0.752944 0.499876 0.000323 O\n0.253327 0.000188 0.999733 O\n0.502817 0.749604 0.500826 O\n0.249550 0.002608 0.500902 O\n0.000161 0.253258 0.999665 O\n0.499875 0.753165 0.000221 O\n0.750387 0.503561 0.499179 O\n0.381544 0.381591 0.236897 O\n0.131325 0.631384 0.737337 O\n0.632003 0.132064 0.735978 O\n0.881813 0.881833 0.236416 O\n0.497312 0.250414 0.499125 O\n0.246742 0.499876 0.000332 O\n0.746887 0.000187 0.999737 O\n0.996450 0.749621 0.500817 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-Ta",
"density": 6.4803547412919915,
"density_atomic": 0.07695501956116835,
"volume": 519.7841573960703,
"volume_molar": 7.825533401642826,
"formula_full": "Sr8 Ta4 Mn4 O24",
"formula_reduced": "Sr2TaMnO6",
"formula_anonymous": "ABC2D6",
"energy": -340.4979898,
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"updated_at": "2021-11-28T01:35:34.660000Z",
"spacegroup": 139
},
{
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}