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{
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{
"id": "mp-1228007",
"created_at": "2022-09-04T14:39:33.588531Z",
"structure_string": "Ba2 Al4 O8\n1.0\n2.644351 4.555090 0.000000\n-2.644351 4.555090 0.000000\n0.000000 0.101501 8.969915\nBa Al O\n2 4 8\ndirect\n0.999577 0.001256 0.750240 Ba\n0.998744 0.000423 0.249760 Ba\n0.661065 0.674262 0.554340 Al\n0.325738 0.338935 0.445660 Al\n0.323765 0.341321 0.054264 Al\n0.658679 0.676235 0.945736 Al\n0.640723 0.703387 0.749570 O\n0.296613 0.359277 0.250430 O\n0.640548 0.001633 0.487296 O\n0.355348 0.644652 0.500000 O\n0.998367 0.359452 0.512704 O\n0.353205 0.002206 0.008994 O\n0.636996 0.363004 0.000000 O\n0.997794 0.646795 0.991006 O\n",
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{
"id": "mp-770104",
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"structure_string": "Li1 Mn4 O8\n1.0\n1.493296 6.825524 0.000000\n-1.493296 6.825524 0.000000\n0.000000 6.701298 6.989653\nLi Mn O\n1 4 8\ndirect\n0.524092 0.475908 0.000000 Li\n0.172516 0.163150 0.181533 Mn\n0.651145 0.643213 0.523723 Mn\n0.356787 0.348855 0.476277 Mn\n0.836850 0.827484 0.818467 Mn\n0.805745 0.796974 0.053229 O\n0.157923 0.149597 0.390691 O\n0.158865 0.151342 0.653152 O\n0.550852 0.541297 0.275193 O\n0.458703 0.449148 0.724807 O\n0.848658 0.841135 0.346848 O\n0.850403 0.842077 0.609309 O\n0.203026 0.194255 0.946771 O\n",
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"spacegroup": 5
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{
"id": "mp-1190565",
"created_at": "2022-09-04T14:39:34.628459Z",
"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n3.691592 5.719618 0.000000\n-3.691592 5.719618 0.000000\n0.000000 2.039056 6.403040\nGd H C N O\n1 9 5 2 8\ndirect\n0.050070 0.949930 0.000000 Gd\n0.970230 0.029770 0.500000 H\n0.588435 0.789737 0.119861 H\n0.210263 0.411565 0.880139 H\n0.855240 0.584571 0.417340 H\n0.415429 0.144760 0.582660 H\n0.576080 0.683827 0.533298 H\n0.316173 0.423920 0.466702 H\n0.613723 0.420653 0.816852 H\n0.579347 0.386277 0.183148 H\n0.119431 0.880569 0.500000 C\n0.579823 0.894816 0.963551 C\n0.105184 0.420177 0.036449 C\n0.764436 0.415956 0.704105 C\n0.584044 0.235564 0.295895 C\n0.731937 0.574356 0.539677 N\n0.425644 0.268063 0.460323 N\n0.204737 0.805527 0.665021 O\n0.194473 0.795263 0.334979 O\n0.946242 0.271091 0.735846 O\n0.728909 0.053758 0.264154 O\n0.412733 0.938033 0.882994 O\n0.061967 0.587267 0.117006 O\n0.733085 0.962285 0.877852 O\n0.037715 0.266915 0.122148 O\n",
"nsites": 25,
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"formula_full": "Gd1 H9 C5 N2 O8",
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"formula_anonymous": "AB2C5D8E9",
"energy": -178.20875755,
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{
"id": "mp-1233213",
"created_at": "2022-09-04T14:39:34.675347Z",
"structure_string": "Sr2 Mg1 V2 Si4 O14\n1.0\n5.210629 0.000000 -1.892848\n-0.071881 7.284862 -0.197873\n-0.086127 -0.214170 7.881241\nSr Mg V Si O\n2 1 2 4 14\ndirect\n0.196859 0.769828 0.388020 Sr\n0.808839 0.230172 0.611980 Sr\n0.126775 0.500000 0.000000 Mg\n0.873374 0.764768 0.771295 V\n0.102079 0.235232 0.228705 V\n0.406334 0.469727 0.778032 Si\n0.628301 0.530273 0.221968 Si\n0.605717 0.975550 0.216611 Si\n0.389107 0.024450 0.783389 Si\n0.643690 0.755722 0.273788 O\n0.369902 0.244278 0.726212 O\n0.528636 0.500000 0.000000 O\n0.500939 0.000000 0.000000 O\n0.587961 0.555889 0.680218 O\n0.907742 0.444111 0.319782 O\n0.405526 0.062161 0.308601 O\n0.096925 0.937839 0.691399 O\n0.984780 0.256185 0.980972 O\n0.003809 0.743815 0.019028 O\n0.895209 0.060096 0.316544 O\n0.578665 0.939904 0.683456 O\n0.112263 0.539973 0.734443 O\n0.377820 0.460027 0.265557 O\n",
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"density_atomic": 0.0772527079119495,
"volume": 297.72419144471627,
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"formula_full": "Sr2 Mg1 V2 Si4 O14",
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"spacegroup": 5
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{
"id": "mp-632282",
"created_at": "2022-09-04T14:39:34.855280Z",
"structure_string": "Na1 H1 F2\n1.0\n2.447302 2.586453 0.000000\n-2.447302 2.586453 0.000000\n0.000000 0.445978 3.153203\nNa H F\n1 1 2\ndirect\n0.218737 0.781263 0.000000 Na\n0.897843 0.102157 0.500000 H\n0.151265 0.277587 0.389109 F\n0.722413 0.848735 0.610891 F\n",
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"density": 2.578863088530498,
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"formula_full": "Na1 H1 F2",
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{
"id": "mp-1221245",
"created_at": "2022-09-04T14:39:34.768317Z",
"structure_string": "Na8 Co2 Mo6 O24\n1.0\n6.884118 6.402083 0.000000\n-6.884118 6.402083 0.000000\n0.000000 2.779814 6.728474\nNa Co Mo O\n8 2 6 24\ndirect\n0.509855 0.490145 0.000000 Na\n0.489432 0.510568 0.500000 Na\n0.001051 0.997803 0.249715 Na\n0.002197 0.998949 0.750285 Na\n0.234398 0.765602 0.000000 Na\n0.764565 0.235435 0.500000 Na\n0.870481 0.556028 0.625910 Na\n0.443972 0.129519 0.374090 Na\n0.120333 0.448306 0.875050 Co\n0.551694 0.879667 0.124950 Co\n0.219667 0.780333 0.500000 Mo\n0.785712 0.214288 0.000000 Mo\n0.621267 0.840723 0.629119 Mo\n0.159277 0.378733 0.370881 Mo\n0.373993 0.159100 0.874989 Mo\n0.840900 0.626007 0.125011 Mo\n0.242442 0.654107 0.726859 O\n0.345893 0.757558 0.273141 O\n0.740657 0.320163 0.787048 O\n0.679837 0.259343 0.212952 O\n0.503373 0.850848 0.864636 O\n0.149152 0.496627 0.135364 O\n0.501588 0.167587 0.642532 O\n0.832413 0.498412 0.357468 O\n0.643359 0.647774 0.665479 O\n0.352226 0.356641 0.334521 O\n0.332275 0.348955 0.858286 O\n0.651045 0.667725 0.141714 O\n0.540862 0.891432 0.425356 O\n0.108568 0.459138 0.574644 O\n0.458370 0.088989 0.071635 O\n0.911011 0.541630 0.928365 O\n0.795841 0.958346 0.561184 O\n0.041654 0.204159 0.438816 O\n0.206948 0.035339 0.925987 O\n0.964661 0.793052 0.074013 O\n0.039066 0.765403 0.469612 O\n0.234597 0.960934 0.530388 O\n0.982751 0.247384 0.983002 O\n0.752616 0.017249 0.016998 O\n",
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"formula_full": "Na8 Co2 Mo6 O24",
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{
"id": "mp-555790",
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"structure_string": "Tl4 C6 O8\n1.0\n3.434440 6.603022 0.000000\n-3.434440 6.603022 0.000000\n0.000000 2.207488 7.187831\nTl C O\n4 6 8\ndirect\n0.864385 0.605297 0.657522 Tl\n0.394703 0.135615 0.342478 Tl\n0.752872 0.428946 0.204539 Tl\n0.571054 0.247128 0.795461 Tl\n0.175314 0.921307 0.969178 C\n0.034629 0.965371 0.500000 C\n0.078693 0.824686 0.030822 C\n0.263572 0.736428 0.500000 C\n0.274162 0.052337 0.900021 C\n0.947663 0.725838 0.099979 C\n0.418443 0.005941 0.755130 O\n0.035280 0.141527 0.464816 O\n0.204997 0.208462 0.990970 O\n0.436577 0.740476 0.433602 O\n0.994059 0.581557 0.244870 O\n0.259524 0.563423 0.566398 O\n0.858473 0.964720 0.535184 O\n0.791538 0.795003 0.009030 O\n",
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"formula_full": "Tl4 C6 O8",
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{
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"structure_string": "Li1 Ti1 V3 O10\n1.0\n4.722554 4.663231 0.000000\n-4.722554 4.663231 0.000000\n0.000000 0.169265 4.649653\nLi Ti V O\n1 1 3 10\ndirect\n0.999755 0.000245 0.000000 Li\n0.250042 0.749958 0.500000 Ti\n0.750768 0.249232 0.500000 V\n0.250224 0.250033 0.378840 V\n0.749967 0.749776 0.621160 V\n0.757105 0.465633 0.701667 O\n0.235008 0.234875 0.730498 O\n0.534367 0.242895 0.298333 O\n0.963082 0.239848 0.269281 O\n0.760152 0.036918 0.730719 O\n0.235902 0.977379 0.267408 O\n0.022621 0.764098 0.732592 O\n0.480640 0.754756 0.707833 O\n0.765125 0.764992 0.269502 O\n0.245244 0.519360 0.292167 O\n",
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"formula_full": "Li1 Ti1 V3 O10",
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{
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{
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"structure_string": "Ca2 Sc2 Al2 Si2 O12\n1.0\n4.549155 5.015991 0.000000\n-4.549155 5.015991 0.000000\n0.000000 1.535755 5.305202\nCa Sc Al Si O\n2 2 2 2 12\ndirect\n0.307734 0.692266 0.500000 Ca\n0.687570 0.312430 0.000000 Ca\n0.902200 0.097800 0.500000 Sc\n0.097865 0.902135 0.000000 Sc\n0.803977 0.619798 0.480271 Al\n0.380202 0.196023 0.519729 Al\n0.202051 0.383510 0.016355 Si\n0.616490 0.797949 0.983645 Si\n0.986742 0.802399 0.380487 O\n0.197601 0.013258 0.619513 O\n0.031580 0.210715 0.103602 O\n0.789285 0.968420 0.896398 O\n0.886281 0.371919 0.588909 O\n0.628081 0.113719 0.411091 O\n0.112253 0.613557 0.925811 O\n0.386443 0.887747 0.074189 O\n0.662946 0.630616 0.235539 O\n0.369384 0.337054 0.764461 O\n0.327860 0.376545 0.245584 O\n0.623455 0.672140 0.754416 O\n",
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{
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"updated_at": "2021-11-28T01:34:32.481000Z",
"spacegroup": 5
},
{
"id": "mp-6543",
"created_at": "2022-09-04T14:39:36.234964Z",
"structure_string": "V1 Ag1 P2 Se6\n1.0\n5.593389 3.191533 0.000000\n-5.593389 3.191533 0.000000\n0.000000 2.028823 7.401873\nV Ag P Se\n1 1 2 6\ndirect\n0.678702 0.321298 0.000000 V\n0.328613 0.671387 0.000000 Ag\n0.959588 0.952416 0.149732 P\n0.047584 0.040412 0.850268 P\n0.032021 0.377454 0.764061 Se\n0.622546 0.967979 0.235939 Se\n0.883161 0.568305 0.232308 Se\n0.431695 0.116839 0.767692 Se\n0.758895 0.709404 0.772958 Se\n0.290596 0.241105 0.227042 Se\n",
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"elements": [
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"P",
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],
"chemical_system": "Ag-P-Se-V",
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"density_atomic": 0.03784025128375338,
"volume": 264.2688581799528,
"volume_molar": 15.914642624441534,
"formula_full": "V1 Ag1 P2 Se6",
"formula_reduced": "VAg(PSe3)2",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:34.252000Z",
"spacegroup": 5
}
]
}