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{
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{
"id": "mp-754466",
"created_at": "2022-09-04T14:41:03.430909Z",
"structure_string": "Li2 Ag1 F3\n1.0\n1.493939 -2.587578 0.000000\n1.493939 2.587578 0.000000\n0.000000 0.000000 8.220965\nLi Ag F\n2 1 3\ndirect\n0.666667 0.333333 0.358387 Li\n0.333333 0.666667 0.641613 Li\n0.000000 0.000000 0.000000 Ag\n0.666667 0.333333 0.776901 F\n0.333333 0.666667 0.223099 F\n0.000000 0.000000 0.500000 F\n",
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{
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"updated_at": "2021-11-28T01:34:35.778000Z",
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},
{
"id": "mp-1640674",
"created_at": "2022-09-04T14:39:16.377605Z",
"structure_string": "Li8 Ti6 Co6 O24\n1.0\n5.289348 1.501441 -2.573242\n-1.683742 -8.195956 -5.104468\n-5.273515 3.058256 -5.075273\nLi Ti Co O\n8 6 6 24\ndirect\n0.333625 0.749517 0.582020 Li\n0.323763 0.246325 0.085797 Li\n0.331886 0.997710 0.332835 Li\n0.335440 0.500213 0.832191 Li\n0.008939 0.230392 0.770578 Li\n0.015353 0.732979 0.266094 Li\n0.652559 0.263199 0.403539 Li\n0.657221 0.770068 0.897030 Li\n0.828947 0.751438 0.577931 Ti\n0.820869 0.255794 0.080194 Ti\n0.144064 0.255330 0.419426 Ti\n0.147540 0.755528 0.918958 Ti\n0.511962 0.241963 0.738288 Ti\n0.517382 0.741514 0.237089 Ti\n0.834971 0.000442 0.332572 Co\n0.170313 0.498919 0.165973 Co\n0.497650 0.500294 0.501880 Co\n0.835888 0.500620 0.832401 Co\n0.168580 0.998689 0.666120 Co\n0.497576 0.001491 0.002030 Co\n0.288768 0.125240 0.867946 O\n0.292550 0.625277 0.366301 O\n0.378611 0.875486 0.800919 O\n0.376556 0.374433 0.302045 O\n0.270833 0.364434 0.625806 O\n0.271558 0.863222 0.124902 O\n0.401170 0.134724 0.543585 O\n0.402203 0.634047 0.041889 O\n0.070214 0.869656 0.472229 O\n0.066270 0.368942 0.974403 O\n0.598133 0.131725 0.196274 O\n0.601597 0.632073 0.694040 O\n0.073234 0.139129 0.228061 O\n0.076193 0.638748 0.725507 O\n0.596988 0.861870 0.441724 O\n0.593009 0.363964 0.943625 O\n0.924089 0.861893 0.782579 O\n0.920811 0.362636 0.285198 O\n0.746990 0.639196 0.382916 O\n0.742124 0.140480 0.886271 O\n0.958307 0.125982 0.550102 O\n0.960212 0.626131 0.048044 O\n0.710349 0.373736 0.620937 O\n0.711368 0.874551 0.118407 O\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.09677856557586852,
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"formula_full": "Li8 Ti6 Co6 O24",
"formula_reduced": "Li4Ti3(CoO4)3",
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"spacegroup": 1
},
{
"id": "mp-997035",
"created_at": "2022-09-04T14:48:18.639158Z",
"structure_string": "Cu2 O4 F2\n1.0\n3.226584 -4.097376 0.000000\n3.226584 4.097376 0.000000\n0.000000 0.000000 3.958103\nCu O F\n2 4 2\ndirect\n0.716159 0.716159 0.000000 Cu\n0.283841 0.283841 0.500000 Cu\n0.013906 0.786692 0.719426 O\n0.213308 0.986094 0.780574 O\n0.986094 0.213308 0.219426 O\n0.786692 0.013906 0.280574 O\n0.391522 0.608478 0.250000 F\n0.608478 0.391522 0.750000 F\n",
"nsites": 8,
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"elements": [
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"density": 3.6348168681044473,
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"formula_full": "Cu2 O4 F2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:52.133000Z",
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},
{
"id": "mp-1219693",
"created_at": "2022-09-04T14:48:18.760610Z",
"structure_string": "Sb4 H6 C6 S2 Cl12 O10 F6\n1.0\n7.094945 0.000000 0.000000\n-2.639896 9.624386 0.000000\n-0.011129 -0.099928 14.432436\nSb H C S Cl O F\n4 6 6 2 12 10 6\ndirect\n0.657596 0.272851 0.863116 Sb\n0.341353 0.726922 0.363251 Sb\n0.342404 0.727149 0.136884 Sb\n0.658647 0.273078 0.636749 Sb\n0.301771 0.571005 0.751442 H\n0.698229 0.428995 0.248558 H\n0.072218 0.585026 0.693467 H\n0.927782 0.414974 0.306533 H\n0.858096 0.664750 0.195785 H\n0.141904 0.335250 0.804215 H\n0.915304 0.921250 0.749909 C\n0.084696 0.078750 0.250091 C\n0.148272 0.524851 0.734923 C\n0.851728 0.475149 0.265077 C\n0.064310 0.397299 0.765084 C\n0.935690 0.602701 0.234916 C\n0.678468 0.973442 0.749632 S\n0.321532 0.026558 0.250368 S\n0.643095 0.502750 0.884716 Cl\n0.356265 0.497556 0.384535 Cl\n0.356905 0.497250 0.115284 Cl\n0.643735 0.502444 0.615465 Cl\n0.396162 0.167586 0.958718 Cl\n0.602470 0.833237 0.459517 Cl\n0.603838 0.832414 0.041282 Cl\n0.397530 0.166763 0.540483 Cl\n0.907258 0.283259 0.971273 Cl\n0.089079 0.717028 0.469312 Cl\n0.092742 0.716741 0.028727 Cl\n0.910921 0.282972 0.530688 Cl\n0.495611 0.236572 0.749381 O\n0.504389 0.763428 0.250619 O\n0.867100 0.329477 0.752152 O\n0.132900 0.670523 0.247848 O\n0.695645 0.059774 0.835875 O\n0.303890 0.941109 0.336145 O\n0.304355 0.940226 0.164125 O\n0.696110 0.058891 0.663855 O\n0.524134 0.847305 0.749571 O\n0.475866 0.152695 0.250429 O\n0.921696 0.845110 0.825962 F\n0.077569 0.155893 0.326433 F\n0.078304 0.154890 0.174038 F\n0.922431 0.844107 0.673567 F\n0.068558 0.034404 0.750162 F\n0.931442 0.965596 0.249838 F\n",
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"formula_full": "Sb4 H6 C6 S2 Cl12 O10 F6",
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"spacegroup": 2
},
{
"id": "mp-752965",
"created_at": "2022-09-04T14:42:05.800384Z",
"structure_string": "Li4 V6 O12\n1.0\n-3.011860 5.195921 -0.014074\n2.867085 3.392579 -4.865687\n-1.546850 -4.340262 -4.998915\nLi V O\n4 6 12\ndirect\n0.986639 0.012703 0.980973 Li\n0.486512 0.012759 0.980888 Li\n0.512859 0.654334 0.351976 Li\n0.012981 0.654264 0.352069 Li\n0.750305 0.333145 0.166797 V\n0.753490 0.014634 0.515564 V\n0.746454 0.652033 0.817799 V\n0.250276 0.333162 0.166796 V\n0.253583 0.014608 0.515484 V\n0.246396 0.652084 0.817876 V\n0.875747 0.025308 0.265784 O\n0.375760 0.025262 0.265722 O\n0.624446 0.641104 0.067559 O\n0.124424 0.641206 0.067636 O\n0.893817 0.333487 0.952346 O\n0.393727 0.333554 0.952335 O\n0.606452 0.333072 0.381143 O\n0.106527 0.333005 0.381147 O\n0.868107 0.690540 0.583084 O\n0.368101 0.690468 0.583105 O\n0.631705 0.976262 0.750300 O\n0.131691 0.976339 0.750288 O\n",
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"formula_full": "Li4 V6 O12",
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{
"id": "mp-753436",
"created_at": "2022-09-04T14:43:44.459960Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n-0.000003 3.930865 -3.930856\n0.000032 4.176873 4.177001\n8.197921 0.000029 0.000033\nLi Cr Si O\n4 4 4 16\ndirect\n0.499993 0.500004 0.505293 Li\n0.000000 0.999997 0.005293 Li\n0.999999 0.500001 0.244735 Li\n0.499991 0.000000 0.744732 Li\n0.999977 0.250105 0.624906 Cr\n0.499949 0.249981 0.125011 Cr\n0.499966 0.750017 0.124934 Cr\n0.000006 0.749881 0.625077 Cr\n0.750030 0.499999 0.875011 Si\n0.250026 0.999984 0.375011 Si\n0.249959 0.500016 0.875033 Si\n0.749960 0.000001 0.375032 Si\n0.239125 0.500040 0.658000 O\n0.739161 0.999979 0.157994 O\n0.760889 0.500025 0.657995 O\n0.260890 0.999950 0.157983 O\n0.260916 0.499975 0.092010 O\n0.760875 0.000039 0.592011 O\n0.739140 0.499952 0.091993 O\n0.239141 0.000025 0.592002 O\n0.999996 0.291970 0.870916 O\n0.500015 0.791984 0.370953 O\n0.000005 0.708031 0.870931 O\n0.499987 0.208031 0.370915 O\n0.499980 0.291968 0.879037 O\n0.999997 0.791997 0.379068 O\n0.500023 0.708014 0.879088 O\n0.000002 0.208033 0.379038 O\n",
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"formula_full": "Li4 Cr4 Si4 O16",
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{
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"created_at": "2022-09-04T14:41:24.442714Z",
"structure_string": "Ca2 La4 S8\n1.0\n-4.339631 4.339631 4.361596\n4.339631 -4.339631 4.361596\n4.339631 4.339631 -4.361596\nCa La S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.505221 0.125000 0.880221 La\n0.875000 0.755221 0.380221 La\n0.244779 0.625000 0.119779 La\n0.375000 0.494779 0.619779 La\n0.979485 0.373981 0.247825 S\n0.481661 0.376156 0.252175 S\n0.626019 0.873844 0.605504 S\n0.123981 0.229485 0.747825 S\n0.770515 0.518339 0.894496 S\n0.623844 0.876019 0.105504 S\n0.268339 0.020515 0.394496 S\n0.126156 0.731661 0.752175 S\n",
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{
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"structure_string": "Ti2 Ge8 N8\n1.0\n5.189665 0.556253 -0.391671\n2.391315 6.567916 -0.669235\n1.111380 2.064709 7.441029\nTi Ge N\n2 8 8\ndirect\n0.790129 0.881405 0.757796 Ti\n0.209871 0.118595 0.242204 Ti\n0.796017 0.558866 0.140223 Ge\n0.203983 0.441134 0.859777 Ge\n0.725842 0.196507 0.944752 Ge\n0.274158 0.803493 0.055248 Ge\n0.702107 0.543303 0.550696 Ge\n0.297893 0.456697 0.449304 Ge\n0.258198 0.994557 0.626624 Ge\n0.741802 0.005443 0.373376 Ge\n0.013144 0.601822 0.641570 N\n0.986856 0.398178 0.358430 N\n0.032850 0.687241 0.983552 N\n0.967150 0.312759 0.016448 N\n0.481179 0.826465 0.839194 N\n0.518821 0.173535 0.160806 N\n0.497503 0.848342 0.421983 N\n0.502497 0.151658 0.578017 N\n",
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{
"id": "mp-1174346",
"created_at": "2022-09-04T14:40:14.241357Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.872680 0.191638 0.030452\n-0.390542 5.866878 0.073431\n-0.173517 0.048065 16.305278\nLi Mn Co O\n10 4 2 16\ndirect\n0.499998 0.249932 0.124985 Li\n0.499995 0.250079 0.625024 Li\n0.499996 0.750011 0.374989 Li\n0.499996 0.750023 0.874990 Li\n0.499998 0.749900 0.124997 Li\n0.499998 0.750114 0.625018 Li\n0.998911 0.508714 0.010238 Li\n0.998922 0.508865 0.510280 Li\n0.001068 0.991137 0.239733 Li\n0.001073 0.991325 0.739774 Li\n0.000705 0.999387 0.503584 Mn\n0.999297 0.500601 0.246421 Mn\n0.000677 0.999116 0.003548 Mn\n0.999342 0.500880 0.746453 Mn\n0.499994 0.250001 0.375002 Co\n0.499999 0.250021 0.875002 Co\n0.500182 0.229955 0.993652 O\n0.500179 0.230163 0.493664 O\n0.499807 0.269817 0.256364 O\n0.499831 0.270038 0.756374 O\n0.000274 0.003649 0.114800 O\n0.000286 0.003868 0.614841 O\n0.999742 0.496077 0.135169 O\n0.999750 0.496295 0.635208 O\n0.999759 0.472513 0.370663 O\n0.999758 0.472573 0.870689 O\n0.000226 0.027490 0.379315 O\n0.000235 0.027472 0.879287 O\n0.499499 0.720102 0.252237 O\n0.499534 0.720329 0.752271 O\n0.500490 0.779888 0.497730 O\n0.500482 0.779662 0.997697 O\n",
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"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9884131287692726,
"density_atomic": 0.11592445521143839,
"volume": 276.04184071112655,
"volume_molar": 5.194883813787196,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.835616,
"energy_per_atom": -6.682363,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -192.895616,
"band_gap": 0.0625999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.074000Z",
"spacegroup": 10
},
{
"id": "mp-771979",
"created_at": "2022-09-04T14:42:53.737584Z",
"structure_string": "Li2 Si2 Sb2 C2 O14\n1.0\n6.464031 0.000000 0.000000\n0.000000 5.217339 0.000000\n0.000000 0.599983 9.000179\nLi Si Sb C O\n2 2 2 2 14\ndirect\n0.509023 0.770525 0.800707 Li\n0.009023 0.229475 0.199293 Li\n0.750068 0.275419 0.570283 Si\n0.250068 0.724581 0.429717 Si\n0.245640 0.202434 0.659821 Sb\n0.745640 0.797566 0.340179 Sb\n0.251661 0.276166 0.933082 C\n0.751661 0.723834 0.066918 C\n0.725339 0.685509 0.935566 O\n0.254160 0.044172 0.876238 O\n0.274656 0.465217 0.823619 O\n0.945536 0.201504 0.678305 O\n0.552211 0.173237 0.670461 O\n0.257800 0.855105 0.590158 O\n0.736055 0.588653 0.529382 O\n0.236055 0.411347 0.470618 O\n0.757800 0.144895 0.409842 O\n0.052211 0.826763 0.329539 O\n0.445536 0.798496 0.321695 O\n0.774656 0.534783 0.176381 O\n0.754160 0.955828 0.123762 O\n0.225339 0.314491 0.064434 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Si",
"Sb",
"C",
"O"
],
"chemical_system": "C-Li-O-Sb-Si",
"density": 3.0722866680813348,
"density_atomic": 0.07248014392921513,
"volume": 303.53140608392596,
"volume_molar": 8.308676602355103,
"formula_full": "Li2 Si2 Sb2 C2 O14",
"formula_reduced": "LiSiSbCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.35049628,
"energy_per_atom": -7.288658921818182,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -150.73249628,
"band_gap": 3.1814,
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"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.146000Z",
"spacegroup": 4
},
{
"id": "mp-4917",
"created_at": "2022-09-04T14:45:06.167949Z",
"structure_string": "La4 As4 O16\n1.0\n7.302176 0.000000 0.000000\n0.000000 6.852374 0.000000\n0.000000 5.009639 6.875013\nLa As O\n4 4 16\ndirect\n0.652894 0.811954 0.283902 La\n0.152894 0.188046 0.216098 La\n0.347106 0.188046 0.716098 La\n0.847106 0.811954 0.783902 La\n0.662083 0.307868 0.303879 As\n0.162083 0.692132 0.196121 As\n0.337917 0.692132 0.696121 As\n0.837917 0.307868 0.803879 As\n0.605433 0.346662 0.480764 O\n0.105433 0.653338 0.019236 O\n0.394567 0.653338 0.519236 O\n0.894567 0.346662 0.980764 O\n0.841363 0.105080 0.391801 O\n0.341363 0.894920 0.108199 O\n0.158637 0.894920 0.608199 O\n0.658637 0.105080 0.891801 O\n0.787354 0.602114 0.618149 O\n0.287354 0.397886 0.881851 O\n0.212646 0.397886 0.381851 O\n0.712646 0.602114 0.118149 O\n0.003346 0.172810 0.753877 O\n0.503346 0.827190 0.746123 O\n0.996654 0.827190 0.246123 O\n0.496654 0.172810 0.253877 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"As",
"O"
],
"chemical_system": "As-La-O",
"density": 5.364299499667605,
"density_atomic": 0.06976608666961,
"volume": 344.0066821241726,
"volume_molar": 8.631902758884763,
"formula_full": "La4 As4 O16",
"formula_reduced": "LaAsO4",
"formula_anonymous": "ABC4",
"energy": -185.62057233,
"energy_per_atom": -7.73419051375,
"energy_above_hull": null,
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"formation_energy": null,
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"total_magnetization": 4.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.140000Z",
"spacegroup": 14
}
]
}