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{
"id": "mp-1215521",
"created_at": "2022-09-04T14:45:25.134297Z",
"structure_string": "Yb2 Al2 Cu2\n1.0\n-2.718221 2.763770 3.723753\n2.718221 -2.763770 3.723753\n2.718221 2.763770 -3.723753\nYb Al Cu\n2 2 2\ndirect\n0.380836 0.130836 0.250000 Yb\n0.619164 0.869164 0.750000 Yb\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n",
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{
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"created_at": "2022-09-04T14:45:25.160701Z",
"structure_string": "Cu8 W2 S8 Cl8\n1.0\n6.918446 7.331223 0.000000\n-6.918446 7.331223 0.000000\n0.000000 2.313175 5.672791\nCu W S Cl\n8 2 8 8\ndirect\n0.003168 0.265527 0.877542 Cu\n0.734473 0.996832 0.122458 Cu\n0.374946 0.625054 0.500000 Cu\n0.996832 0.734473 0.122458 Cu\n0.265527 0.003168 0.877542 Cu\n0.625054 0.374946 0.500000 Cu\n0.628583 0.628583 0.878029 Cu\n0.371417 0.371417 0.121971 Cu\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.849513 0.849513 0.885713 S\n0.150456 0.150456 0.613203 S\n0.849544 0.849544 0.386797 S\n0.148292 0.851180 0.749942 S\n0.150487 0.150487 0.114287 S\n0.851708 0.148820 0.250058 S\n0.851180 0.148292 0.749942 S\n0.148820 0.851708 0.250058 S\n0.501161 0.750043 0.131494 Cl\n0.501570 0.750165 0.631316 Cl\n0.249835 0.498430 0.368684 Cl\n0.249957 0.498839 0.868506 Cl\n0.750043 0.501161 0.131494 Cl\n0.498430 0.249835 0.368684 Cl\n0.498839 0.249957 0.868506 Cl\n0.750165 0.501570 0.631316 Cl\n",
"nsites": 26,
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"elements": [
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"formula_anonymous": "AB4C4D4",
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"spacegroup": 12
},
{
"id": "mp-1180477",
"created_at": "2022-09-04T14:45:25.177095Z",
"structure_string": "Li1 H1 Pd1\n1.0\n2.770985 0.000000 0.000000\n0.000000 2.770985 0.000000\n0.000000 0.000000 4.843876\nLi H Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 Pd\n",
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"elements": [
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"density": 5.106176549811876,
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"volume": 37.19301340699399,
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"formula_full": "Li1 H1 Pd1",
"formula_reduced": "LiHPd",
"formula_anonymous": "ABC",
"energy": -10.9406793,
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"updated_at": "2021-11-28T01:37:01.389000Z",
"spacegroup": 123
},
{
"id": "mp-1045351",
"created_at": "2022-09-04T14:45:25.194238Z",
"structure_string": "Ca2 Cr4 S8\n1.0\n-3.662041 3.732338 5.202711\n3.662041 -3.732338 5.202711\n3.662041 3.732338 -5.202711\nCa Cr S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.877479 0.127479 0.750000 Cr\n0.122521 0.872521 0.250000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.287797 0.763190 0.524607 S\n0.738583 0.763190 0.975393 S\n0.265959 0.783434 0.017476 S\n0.712203 0.236810 0.475393 S\n0.734041 0.751517 0.517476 S\n0.261417 0.236810 0.024607 S\n0.265959 0.248483 0.482524 S\n0.734041 0.216566 0.982524 S\n",
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"volume": 284.44209098118085,
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"formula_full": "Ca2 Cr4 S8",
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"spacegroup": 74
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{
"id": "mp-756639",
"created_at": "2022-09-04T14:45:25.285207Z",
"structure_string": "Li6 Nb3 O3 F15\n1.0\n2.516739 -4.359120 0.000000\n2.516739 4.359120 0.000000\n0.000000 0.000000 13.954684\nLi Nb O F\n6 3 3 15\ndirect\n0.012334 0.006556 0.167913 Li\n0.993444 0.005778 0.501247 Li\n0.994222 0.987666 0.834580 Li\n0.336064 0.670367 0.501203 Li\n0.334304 0.663936 0.167870 Li\n0.329633 0.665696 0.834537 Li\n0.641222 0.308896 0.005996 Nb\n0.691104 0.332326 0.339330 Nb\n0.667674 0.358778 0.672663 Nb\n0.665176 0.643205 0.747986 O\n0.978029 0.334824 0.414652 O\n0.356795 0.021971 0.081319 O\n0.663573 0.010725 0.248938 F\n0.672014 0.017027 0.915332 F\n0.664686 0.010397 0.582231 F\n0.662232 0.654786 0.415497 F\n0.672396 0.661087 0.081540 F\n0.989275 0.652848 0.582271 F\n0.982973 0.654987 0.248666 F\n0.989603 0.654289 0.915564 F\n0.992554 0.337768 0.082164 F\n0.988691 0.327604 0.748206 F\n0.338913 0.011309 0.414873 F\n0.345214 0.007446 0.748830 F\n0.345711 0.335314 0.248897 F\n0.345013 0.327986 0.581999 F\n0.347152 0.336427 0.915605 F\n",
"nsites": 27,
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"elements": [
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"Nb",
"O",
"F"
],
"chemical_system": "F-Li-Nb-O",
"density": 3.543242960477418,
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"volume": 306.18718208822906,
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"formula_full": "Li6 Nb3 O3 F15",
"formula_reduced": "Li2NbOF5",
"formula_anonymous": "ABC2D5",
"energy": -173.29828795999998,
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"spacegroup": 144
},
{
"id": "mp-1218949",
"created_at": "2022-09-04T14:45:25.105373Z",
"structure_string": "Sr14 Hg51\n1.0\n7.086250 -12.273746 0.000000\n7.086250 12.273746 0.000000\n0.000000 0.000000 10.372580\nSr Hg\n14 51\ndirect\n0.798401 0.992284 0.500000 Sr\n0.193883 0.201599 0.500000 Sr\n0.007716 0.806117 0.500000 Sr\n0.865644 0.340266 0.500000 Sr\n0.474622 0.134356 0.500000 Sr\n0.659734 0.525378 0.500000 Sr\n0.448350 0.392934 0.000000 Sr\n0.944584 0.551650 0.000000 Sr\n0.607066 0.055416 0.000000 Sr\n0.216746 0.947960 0.000000 Sr\n0.731214 0.783254 0.000000 Sr\n0.052040 0.268786 0.000000 Sr\n0.333333 0.666667 0.691643 Sr\n0.333333 0.666667 0.308357 Sr\n0.825889 0.045714 0.852735 Hg\n0.219825 0.174111 0.852735 Hg\n0.954286 0.780175 0.852735 Hg\n0.838825 0.286379 0.853348 Hg\n0.447555 0.161175 0.853348 Hg\n0.713621 0.552445 0.853348 Hg\n0.838825 0.286379 0.146652 Hg\n0.447555 0.161175 0.146652 Hg\n0.713621 0.552445 0.146652 Hg\n0.825889 0.045714 0.147265 Hg\n0.219825 0.174111 0.147265 Hg\n0.954286 0.780175 0.147265 Hg\n0.389577 0.487619 0.500000 Hg\n0.098042 0.610423 0.500000 Hg\n0.512381 0.901958 0.500000 Hg\n0.276859 0.843339 0.500000 Hg\n0.566480 0.723141 0.500000 Hg\n0.156661 0.433520 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.666667 0.333333 0.000000 Hg\n0.438608 0.328040 0.664124 Hg\n0.889431 0.561392 0.664124 Hg\n0.671960 0.110569 0.664124 Hg\n0.226417 0.002620 0.663808 Hg\n0.776204 0.773583 0.663808 Hg\n0.997380 0.223796 0.663808 Hg\n0.226417 0.002620 0.336192 Hg\n0.776204 0.773583 0.336192 Hg\n0.997380 0.223796 0.336192 Hg\n0.438608 0.328040 0.335876 Hg\n0.889431 0.561392 0.335876 Hg\n0.671960 0.110569 0.335876 Hg\n0.527320 0.589658 0.771189 Hg\n0.062338 0.472680 0.771189 Hg\n0.410342 0.937662 0.771189 Hg\n0.141504 0.741190 0.776096 Hg\n0.599686 0.858496 0.776096 Hg\n0.258810 0.400314 0.776096 Hg\n0.141504 0.741190 0.223904 Hg\n0.599686 0.858496 0.223904 Hg\n0.258810 0.400314 0.223904 Hg\n0.527320 0.589658 0.228811 Hg\n0.062338 0.472680 0.228811 Hg\n0.410342 0.937662 0.228811 Hg\n0.000000 0.000000 0.688021 Hg\n0.666667 0.333333 0.692326 Hg\n0.666667 0.333333 0.307674 Hg\n0.000000 0.000000 0.311979 Hg\n0.461892 0.683509 0.000000 Hg\n0.221618 0.538108 0.000000 Hg\n0.316491 0.778382 0.000000 Hg\n",
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"elements": [
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],
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"volume": 1804.306818104627,
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"formula_full": "Sr14 Hg51",
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"updated_at": "2021-11-28T01:36:55.149000Z",
"spacegroup": 174
},
{
"id": "mp-1226562",
"created_at": "2022-09-04T14:45:25.110898Z",
"structure_string": "Ce1 Pr3 O8\n1.0\n13.086303 -2.004095 0.000000\n13.086303 2.004095 0.000000\n12.779386 0.000000 3.457599\nCe Pr O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.251978 0.251978 0.251978 Pr\n0.500000 0.500000 0.500000 Pr\n0.748022 0.748022 0.748022 Pr\n0.812039 0.812039 0.812039 O\n0.058393 0.058393 0.058393 O\n0.315803 0.315803 0.315803 O\n0.563366 0.563366 0.563366 O\n0.436634 0.436634 0.436634 O\n0.684197 0.684197 0.684197 O\n0.941607 0.941607 0.941607 O\n0.187961 0.187961 0.187961 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.3253272534992435,
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"volume": 181.3593271370716,
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"formula_full": "Ce1 Pr3 O8",
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},
{
"id": "mp-1214019",
"created_at": "2022-09-04T14:45:25.115561Z",
"structure_string": "Ca3 Ge4 Au7\n1.0\n4.524448 0.000000 0.000000\n2.262224 -6.671668 4.861463\n2.262224 -6.671668 -4.861463\nCa Ge Au\n3 4 7\ndirect\n0.000000 0.001269 0.998731 Ca\n0.310075 0.691485 0.688366 Ca\n0.689925 0.311634 0.308515 Ca\n0.132028 0.140451 0.595493 Ge\n0.867972 0.404507 0.859549 Ge\n0.321323 0.035372 0.321981 Ge\n0.678677 0.678019 0.964628 Ge\n0.340373 0.277767 0.041488 Au\n0.659627 0.958512 0.722233 Au\n0.500000 0.697453 0.302547 Au\n0.134379 0.606316 0.124927 Au\n0.865621 0.875073 0.393684 Au\n0.500000 0.310236 0.689764 Au\n0.000000 0.500075 0.499925 Au\n",
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"elements": [
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"Ge",
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],
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"density": 10.12507733780609,
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"volume": 293.4925003189583,
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"formula_full": "Ca3 Ge4 Au7",
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"energy": -54.48756641,
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{
"id": "mp-556364",
"created_at": "2022-09-04T14:45:25.120744Z",
"structure_string": "Ca8 Si4 Cl8 O12\n1.0\n-5.398569 5.398569 4.745543\n5.398569 -5.398569 4.745543\n5.398569 5.398569 -4.745543\nCa Si Cl O\n8 4 8 12\ndirect\n0.521046 0.188452 0.171846 Ca\n0.484269 0.816577 0.828235 Ca\n0.988342 0.656034 0.171765 Ca\n0.816577 0.988342 0.332308 Ca\n0.016606 0.349200 0.828154 Ca\n0.656034 0.484269 0.667692 Ca\n0.349200 0.521046 0.332594 Ca\n0.188452 0.016606 0.667406 Ca\n0.106614 0.815161 0.916376 Si\n0.190238 0.106614 0.291453 Si\n0.898785 0.190238 0.083624 Si\n0.815161 0.898785 0.708547 Si\n0.246975 0.746975 0.500000 Cl\n0.746975 0.246975 0.500000 Cl\n0.577390 0.244194 0.817840 Cl\n0.714211 0.714211 0.000000 Cl\n0.290288 0.290288 0.000000 Cl\n0.426354 0.759550 0.182160 Cl\n0.759550 0.577390 0.333196 Cl\n0.244194 0.426354 0.666804 Cl\n0.402266 0.291541 0.387806 O\n0.829167 0.052156 0.876272 O\n0.952895 0.829167 0.777011 O\n0.175884 0.952895 0.123728 O\n0.990255 0.602689 0.888225 O\n0.052156 0.175884 0.222989 O\n0.014460 0.402266 0.110725 O\n0.602689 0.714464 0.612434 O\n0.903735 0.014460 0.612194 O\n0.714464 0.102030 0.111775 O\n0.102030 0.990255 0.387566 O\n0.291541 0.903735 0.889275 O\n",
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"elements": [
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"density": 2.7271585737754847,
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"volume": 553.226808719126,
"volume_molar": 10.411280357225538,
"formula_full": "Ca8 Si4 Cl8 O12",
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{
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{
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{
"id": "mp-1211325",
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"structure_string": "La8 Ti4 Ni4 O24\n1.0\n4.551001 -0.000001 -3.230430\n-0.000064 11.283252 -0.000086\n4.572688 -0.000075 6.453394\nLa Ti Ni O\n8 4 4 24\ndirect\n0.007935 0.230348 0.250773 La\n0.007893 0.730158 0.250836 La\n0.991973 0.269833 0.749179 La\n0.992169 0.769558 0.749227 La\n0.492180 0.480400 0.249252 La\n0.491960 0.980214 0.249165 La\n0.507937 0.019726 0.750802 La\n0.507868 0.519758 0.750774 La\n0.999945 0.999924 0.000004 Ti\n0.000035 0.500027 0.999983 Ti\n0.499984 0.250028 0.499995 Ti\n0.500032 0.750027 0.499995 Ti\n0.999995 0.499989 0.500004 Ni\n0.499963 0.750016 0.000023 Ni\n0.000008 0.999978 0.500000 Ni\n0.500013 0.249997 0.999991 Ni\n0.917715 0.010383 0.242527 O\n0.917972 0.510257 0.242533 O\n0.082081 0.489904 0.757456 O\n0.082248 0.989492 0.757481 O\n0.582200 0.260506 0.257461 O\n0.582136 0.760180 0.257465 O\n0.417761 0.239672 0.742535 O\n0.417932 0.739627 0.742542 O\n0.202101 0.358627 0.044550 O\n0.201942 0.858539 0.044764 O\n0.798035 0.141406 0.955248 O\n0.797917 0.641431 0.955474 O\n0.297997 0.108619 0.455259 O\n0.297846 0.608594 0.455420 O\n0.702068 0.391434 0.544712 O\n0.702101 0.891348 0.544650 O\n0.281549 0.101530 0.042494 O\n0.281456 0.601633 0.042468 O\n0.718573 0.398427 0.957441 O\n0.718447 0.898401 0.957559 O\n0.218547 0.351640 0.457629 O\n0.218556 0.851572 0.457475 O\n0.781518 0.148451 0.542493 O\n0.781415 0.648344 0.542362 O\n",
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"updated_at": "2021-11-28T01:37:11.390000Z",
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]
}