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{
"id": "mp-1031009",
"created_at": "2022-09-04T14:48:26.054565Z",
"structure_string": "La1 Hf1 Mg6 O8\n1.0\n9.165980 0.000000 -0.000000\n-0.000000 4.591467 0.000000\n-0.000000 -0.000000 4.591467\nLa Hf Mg O\n1 1 6 8\ndirect\n-0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260821 0.000000 0.500000 Mg\n0.739179 -0.000000 0.500000 Mg\n0.260821 0.500000 -0.000000 Mg\n0.739179 0.500000 0.000000 Mg\n0.266952 0.000000 0.000000 O\n0.733048 -0.000000 -0.000000 O\n0.247515 0.500000 0.500000 O\n0.752485 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Mn12 C4\n1.0\n4.939463 0.000000 0.000000\n0.000000 6.704204 0.000000\n0.000000 0.000000 4.436684\nMn C\n12 4\ndirect\n0.685429 0.065845 0.342108 Mn\n0.185429 0.434155 0.157892 Mn\n0.314571 0.565845 0.657892 Mn\n0.814571 0.934155 0.842108 Mn\n0.314571 0.934155 0.657892 Mn\n0.814571 0.565845 0.842108 Mn\n0.685429 0.434155 0.342108 Mn\n0.185429 0.065845 0.157892 Mn\n0.531403 0.250000 0.839561 Mn\n0.031403 0.250000 0.660439 Mn\n0.468597 0.750000 0.160439 Mn\n0.968597 0.750000 0.339561 Mn\n0.878413 0.250000 0.065613 C\n0.378413 0.250000 0.434387 C\n0.121587 0.750000 0.934387 C\n0.621587 0.750000 0.565613 C\n",
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"volume": 146.92153425911712,
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"formula_full": "Mn12 C4",
"formula_reduced": "Mn3C",
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"updated_at": "2021-11-28T01:39:07.107000Z",
"spacegroup": 62
},
{
"id": "mp-754464",
"created_at": "2022-09-04T14:48:26.049885Z",
"structure_string": "Li3 Co4 Ni1 O8\n1.0\n-0.040093 2.977503 -4.943900\n1.602314 -2.509924 -4.943900\n-5.034279 1.482724 -2.516288\nLi Co Ni O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Ni\n0.479211 0.253543 0.774333 O\n0.003126 0.255960 0.769735 O\n0.486224 0.772862 0.769735 O\n0.977032 0.761768 0.784737 O\n0.022968 0.238232 0.215263 O\n0.513776 0.227138 0.230265 O\n0.996874 0.744040 0.230265 O\n0.520789 0.746457 0.225667 O\n",
"nsites": 16,
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],
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"density": 5.400486211907776,
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"volume": 136.28858220543214,
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"formula_full": "Li3 Co4 Ni1 O8",
"formula_reduced": "Li3Co4NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -102.92732693,
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"spacegroup": 12
},
{
"id": "mp-1028812",
"created_at": "2022-09-04T14:48:26.049293Z",
"structure_string": "Te4 Mo1 W3 S4\n1.0\n1.680876 -2.911363 0.000000\n1.680876 2.911363 0.000000\n0.000000 0.000000 38.326326\nTe Mo W S\n4 1 3 4\ndirect\n0.000000 0.000000 0.331430 Te\n0.000000 0.000000 0.707180 Te\n0.000000 0.000000 0.232185 Te\n0.000000 0.000000 0.607885 Te\n0.000000 0.000000 0.469674 Mo\n0.000000 0.000000 0.093891 W\n0.333333 0.666667 0.281793 W\n0.333333 0.666667 0.657556 W\n0.333333 0.666667 0.054301 S\n0.333333 0.666667 0.430341 S\n0.333333 0.666667 0.133503 S\n0.333333 0.666667 0.509010 S\n",
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"formula_full": "Te4 Mo1 W3 S4",
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"updated_at": "2021-11-28T01:39:26.158000Z",
"spacegroup": 156
},
{
"id": "mp-1185199",
"created_at": "2022-09-04T14:48:26.048278Z",
"structure_string": "La10 Al4 Ru6\n1.0\n-4.987329 4.987329 4.987329\n4.987329 -4.987329 4.987329\n4.987329 4.987329 -4.987329\nLa Al Ru\n10 4 6\ndirect\n0.250000 0.689902 0.439903 La\n0.750000 0.810098 0.060098 La\n0.439903 0.250000 0.689902 La\n0.689902 0.439903 0.250000 La\n0.060098 0.750000 0.810098 La\n0.810098 0.060098 0.750000 La\n0.211144 0.211144 0.211144 La\n0.500001 0.000000 0.288856 La\n0.288856 0.500001 0.000000 La\n0.000000 0.288856 0.500001 La\n0.500001 0.000000 0.913328 Al\n0.586672 0.586672 0.586672 Al\n0.913328 0.500001 0.000000 Al\n0.000000 0.913328 0.500001 Al\n0.250001 0.117210 0.867210 Ru\n0.750000 0.382789 0.632789 Ru\n0.867210 0.250001 0.117210 Ru\n0.117210 0.867210 0.250001 Ru\n0.632789 0.750000 0.382789 Ru\n0.382789 0.632789 0.750000 Ru\n",
"nsites": 20,
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"elements": [
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"Al",
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],
"chemical_system": "Al-La-Ru",
"density": 7.038937306479015,
"density_atomic": 0.04030565185557317,
"volume": 496.20832511692885,
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"formula_full": "La10 Al4 Ru6",
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"formula_anonymous": "A2B3C5",
"energy": -129.09865681,
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"spacegroup": 199
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{
"id": "mp-1203130",
"created_at": "2022-09-04T14:48:26.042029Z",
"structure_string": "Cs4 Sb4 C8 O18 F8\n1.0\n-0.125334 -0.035577 8.783013\n-7.934046 -0.023630 3.582708\n1.601711 -11.191097 -2.527139\nCs Sb C O F\n4 4 8 18 8\ndirect\n0.330786 0.891729 0.122339 Cs\n0.669214 0.108271 0.877661 Cs\n0.900087 0.899241 0.308432 Cs\n0.099913 0.100759 0.691568 Cs\n0.848467 0.402990 0.193822 Sb\n0.151533 0.597010 0.806178 Sb\n0.609651 0.663211 0.697968 Sb\n0.390349 0.336789 0.302032 Sb\n0.770239 0.437771 0.454101 C\n0.229762 0.562229 0.545899 C\n0.653871 0.622712 0.422113 C\n0.346129 0.377288 0.577887 C\n0.717883 0.651473 0.974345 C\n0.282117 0.348527 0.025655 C\n0.816516 0.463835 0.920560 C\n0.183484 0.536165 0.079440 C\n0.658311 0.653330 0.321895 O\n0.341689 0.346670 0.678105 O\n0.562192 0.725980 0.499731 O\n0.437808 0.274020 0.500269 O\n0.833838 0.324120 0.367816 O\n0.166162 0.675880 0.632184 O\n0.792314 0.411420 0.559767 O\n0.207686 0.588580 0.440233 O\n0.637783 0.758587 0.899342 O\n0.362217 0.241414 0.100658 O\n0.721889 0.686536 0.085212 O\n0.278111 0.313464 0.914788 O\n0.819355 0.434087 0.809094 O\n0.180645 0.565913 0.190906 O\n0.888718 0.350079 0.989919 O\n0.111282 0.649921 0.010081 O\n0.747971 0.027665 0.578730 O\n0.252029 0.972335 0.421270 O\n0.925237 0.146860 0.153654 F\n0.074763 0.853140 0.846346 F\n0.620450 0.408183 0.126905 F\n0.379550 0.591817 0.873095 F\n0.461794 0.914785 0.712523 F\n0.538206 0.085215 0.287477 F\n0.801529 0.727979 0.708447 F\n0.198471 0.272021 0.291553 F\n",
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],
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"density": 3.32837108158834,
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"volume": 775.6586028174154,
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"formula_full": "Cs4 Sb4 C8 O18 F8",
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"spacegroup": 2
},
{
"id": "mp-1096338",
"created_at": "2022-09-04T14:48:26.039636Z",
"structure_string": "Na1 Li1 Hg2\n1.0\n-5.910205 5.980608 8.459492\n5.910205 -5.980608 8.459492\n5.910205 5.980608 -8.459492\nNa Li Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.233214 0.233214 Hg\n0.000000 0.766786 0.766786 Hg\n",
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{
"id": "mp-1227639",
"created_at": "2022-09-04T14:48:26.032894Z",
"structure_string": "Cd1 P6 Pb9 O26\n1.0\n7.414259 0.000000 0.000000\n0.031125 9.909717 0.000000\n0.018249 4.939325 8.595692\nCd P Pb O\n1 6 9 26\ndirect\n0.504192 0.332096 0.333859 Cd\n0.739766 0.622938 0.977591 P\n0.741392 0.401313 0.620874 P\n0.740362 0.978888 0.401943 P\n0.256805 0.373605 0.031902 P\n0.256970 0.594872 0.370607 P\n0.256557 0.032953 0.596144 P\n0.729728 0.992804 0.769742 Pb\n0.737760 0.235901 0.996299 Pb\n0.734617 0.769072 0.235678 Pb\n0.241113 0.003016 0.234436 Pb\n0.236457 0.759394 0.009578 Pb\n0.239973 0.229935 0.766823 Pb\n0.997035 0.664407 0.666411 Pb\n0.491618 0.663787 0.668165 Pb\n0.994545 0.331011 0.336590 Pb\n0.726823 0.511123 0.155992 O\n0.728560 0.333044 0.509834 O\n0.727735 0.157083 0.336223 O\n0.243990 0.492376 0.855484 O\n0.243259 0.654079 0.488298 O\n0.243023 0.855988 0.656028 O\n0.574724 0.737692 0.914020 O\n0.577959 0.351843 0.735607 O\n0.577084 0.916559 0.349539 O\n0.082538 0.272811 0.093215 O\n0.081181 0.633483 0.269886 O\n0.081560 0.096034 0.634847 O\n0.416007 0.257117 0.067896 O\n0.412855 0.680971 0.251087 O\n0.414969 0.067603 0.678408 O\n0.911609 0.728295 0.933475 O\n0.915044 0.344480 0.722963 O\n0.913329 0.933754 0.343283 O\n0.746005 0.532010 0.886630 O\n0.745216 0.583798 0.526331 O\n0.744154 0.889226 0.584918 O\n0.285103 0.461591 0.125474 O\n0.289432 0.415711 0.454862 O\n0.286459 0.126732 0.415885 O\n0.685971 0.994619 0.992304 O\n0.186520 0.985988 0.000868 O\n",
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"formula_full": "Cd1 P6 Pb9 O26",
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{
"id": "mp-626631",
"created_at": "2022-09-04T14:48:26.031758Z",
"structure_string": "Al8 H24 O24\n1.0\n9.459352 0.000000 0.000000\n0.000000 5.235569 0.000000\n0.000000 0.339420 8.672722\nAl H O\n8 24 24\ndirect\n0.515734 0.014718 0.963493 Al\n0.507044 0.523279 0.443935 Al\n0.007044 0.476721 0.556065 Al\n0.015734 0.985282 0.036507 Al\n0.510608 0.009218 0.605457 Al\n0.491810 0.505624 0.099886 Al\n0.991810 0.494376 0.900114 Al\n0.010608 0.990782 0.394543 Al\n0.192560 0.635301 0.349516 H\n0.362893 0.811921 0.249058 H\n0.605140 0.710949 0.797372 H\n0.105140 0.289051 0.202628 H\n0.692560 0.364699 0.650484 H\n0.862893 0.188079 0.750942 H\n0.679918 0.292960 0.251215 H\n0.284638 0.139704 0.821569 H\n0.395364 0.363243 0.760243 H\n0.895364 0.636757 0.239757 H\n0.784638 0.860296 0.178431 H\n0.179918 0.707040 0.748785 H\n0.717239 0.808425 0.479733 H\n0.217239 0.191575 0.520267 H\n0.296214 0.179359 0.080689 H\n0.796214 0.820641 0.919311 H\n0.383237 0.155275 0.356032 H\n0.715742 0.317402 0.983926 H\n0.215742 0.682598 0.016074 H\n0.883237 0.844725 0.643968 H\n0.606487 0.888208 0.225204 H\n0.299813 0.718285 0.564472 H\n0.799813 0.281715 0.435528 H\n0.106487 0.111792 0.774796 H\n0.385456 0.635445 0.280456 O\n0.613518 0.897449 0.783559 O\n0.113518 0.102551 0.216441 O\n0.885456 0.364555 0.719544 O\n0.605191 0.414516 0.268285 O\n0.389713 0.175589 0.776530 O\n0.889713 0.824411 0.223470 O\n0.105191 0.585484 0.731715 O\n0.408146 0.730108 0.974494 O\n0.614280 0.826975 0.460017 O\n0.114280 0.173025 0.539983 O\n0.908146 0.269892 0.025506 O\n0.613037 0.317431 0.584242 O\n0.397302 0.194911 0.100641 O\n0.897302 0.805089 0.899359 O\n0.113037 0.682569 0.415758 O\n0.394885 0.208521 0.462439 O\n0.613045 0.337947 0.958875 O\n0.113045 0.662053 0.041125 O\n0.894885 0.791479 0.537561 O\n0.643878 0.881748 0.119623 O\n0.398984 0.703917 0.596428 O\n0.898984 0.296083 0.403572 O\n0.143878 0.118252 0.880377 O\n",
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{
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}