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{
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{
"id": "mp-1072589",
"created_at": "2022-09-04T14:44:02.549236Z",
"structure_string": "Cu2 Ge1 S3\n1.0\n-1.901012 2.633150 5.620261\n1.901012 -2.633150 5.620261\n1.901012 2.633150 -5.620261\nCu Ge S\n2 1 3\ndirect\n0.428506 0.169327 0.259179 Cu\n0.089851 0.830673 0.259179 Cu\n0.732947 0.500000 0.232947 Ge\n0.333066 0.332755 0.000311 S\n0.667557 0.667245 0.000311 S\n0.007073 0.000000 0.007073 S\n",
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"S"
],
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"density": 4.366734175878402,
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"volume": 112.5322322288807,
"volume_molar": 11.294749041988801,
"formula_full": "Cu2 Ge1 S3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 44
},
{
"id": "mp-1359845",
"created_at": "2022-09-04T14:44:02.463938Z",
"structure_string": "Ca2 Cu4 P8 O28\n1.0\n5.418871 0.000000 0.000000\n-0.029803 7.991544 0.000000\n-0.798481 -0.046194 12.851939\nCa Cu P O\n2 4 8 28\ndirect\n0.705077 0.684415 0.730679 Ca\n0.294923 0.315585 0.269321 Ca\n0.274219 0.359058 0.619359 Cu\n0.234151 0.860483 0.878804 Cu\n0.725781 0.640942 0.380641 Cu\n0.765849 0.139517 0.121196 Cu\n0.814720 0.303307 0.487436 P\n0.690257 0.800967 0.011584 P\n0.185280 0.696693 0.512564 P\n0.309743 0.199033 0.988416 P\n0.264714 0.970302 0.667315 P\n0.229505 0.473867 0.830147 P\n0.735286 0.029698 0.332685 P\n0.770495 0.526133 0.169853 P\n0.700283 0.324280 0.589062 O\n0.803889 0.798016 0.907835 O\n0.299717 0.675720 0.410938 O\n0.196111 0.201984 0.092165 O\n0.594513 0.163780 0.992676 O\n0.898761 0.663170 0.513376 O\n0.405487 0.836220 0.007324 O\n0.101239 0.336830 0.486624 O\n0.962793 0.479629 0.793977 O\n0.529459 0.943492 0.704293 O\n0.037207 0.520371 0.206023 O\n0.470541 0.056508 0.295707 O\n0.272626 0.386556 0.941261 O\n0.216977 0.887989 0.552539 O\n0.727374 0.613444 0.058739 O\n0.783023 0.112011 0.447461 O\n0.645364 0.349899 0.155892 O\n0.834961 0.851094 0.344361 O\n0.354636 0.650101 0.844108 O\n0.165039 0.148906 0.655639 O\n0.683852 0.404686 0.395101 O\n0.816859 0.911362 0.098358 O\n0.316148 0.595314 0.604899 O\n0.183141 0.088638 0.901642 O\n0.918110 0.122288 0.261805 O\n0.590821 0.614275 0.242591 O\n0.081890 0.877712 0.738195 O\n0.409179 0.385725 0.757409 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"P",
"O"
],
"chemical_system": "Ca-Cu-O-P",
"density": 3.0734484079326667,
"density_atomic": 0.07546422693467641,
"volume": 556.5550951228345,
"volume_molar": 7.980126484583093,
"formula_full": "Ca2 Cu4 P8 O28",
"formula_reduced": "CaCu2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -299.6321955,
"energy_per_atom": -7.134099892857144,
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"energy_uncorrected": -280.3961955,
"band_gap": 0.5428,
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"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 2
},
{
"id": "mp-753857",
"created_at": "2022-09-04T14:44:02.470050Z",
"structure_string": "Mn4 O4 F6\n1.0\n2.524352 4.948990 0.000000\n-2.524352 4.948990 0.000000\n0.000000 2.268356 6.552282\nMn O F\n4 4 6\ndirect\n0.689199 0.705586 0.616865 Mn\n0.705586 0.689199 0.116865 Mn\n0.294414 0.310801 0.883135 Mn\n0.310801 0.294414 0.383135 Mn\n0.467658 0.122670 0.637057 O\n0.877330 0.532342 0.862943 O\n0.122670 0.467658 0.137057 O\n0.532342 0.877330 0.362943 O\n0.309742 0.932452 0.038300 F\n0.932452 0.309742 0.538300 F\n0.621911 0.378089 0.250000 F\n0.378089 0.621911 0.750000 F\n0.067548 0.690258 0.461700 F\n0.690258 0.067548 0.961700 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.03421944501485,
"density_atomic": 0.08551434422926667,
"volume": 163.71522375784764,
"volume_molar": 7.042258014461819,
"formula_full": "Mn4 O4 F6",
"formula_reduced": "Mn2O2F3",
"formula_anonymous": "A2B2C3",
"energy": -99.67694959,
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"updated_at": "2021-11-28T01:36:24.825000Z",
"spacegroup": 15
},
{
"id": "mp-1223691",
"created_at": "2022-09-04T14:44:02.474856Z",
"structure_string": "La3 Zn1 Cu1 Rh2 Pb1 O12\n1.0\n5.592856 0.000000 0.000000\n-0.063883 5.743900 0.000000\n-0.036983 -0.072996 7.939814\nLa Zn Cu Rh Pb O\n3 1 1 2 1 12\ndirect\n0.513145 0.051977 0.249206 La\n0.013660 0.445686 0.749854 La\n0.489832 0.944128 0.750915 La\n0.002955 0.997611 0.499024 Zn\n0.498363 0.504416 0.002846 Cu\n0.498547 0.501304 0.498937 Rh\n0.002024 0.003937 0.001327 Rh\n0.991030 0.554088 0.253165 Pb\n0.085108 0.954001 0.243970 O\n0.394538 0.470488 0.256158 O\n0.908094 0.033017 0.751350 O\n0.595527 0.523450 0.747113 O\n0.809574 0.296799 0.055760 O\n0.687737 0.797226 0.454365 O\n0.204740 0.693194 0.547338 O\n0.301926 0.201687 0.953928 O\n0.194528 0.714429 0.947436 O\n0.308883 0.200575 0.546810 O\n0.796532 0.310170 0.446129 O\n0.703259 0.801815 0.044368 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
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"Zn",
"Cu",
"Rh",
"Pb",
"O"
],
"chemical_system": "Cu-La-O-Pb-Rh-Zn",
"density": 7.491193542495406,
"density_atomic": 0.07841139114989792,
"volume": 255.06498107865843,
"volume_molar": 7.68018609501209,
"formula_full": "La3 Zn1 Cu1 Rh2 Pb1 O12",
"formula_reduced": "La3ZnCuRh2PbO12",
"formula_anonymous": "ABCD2E3F12",
"energy": -142.97915657,
"energy_per_atom": -7.1489578284999995,
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"energy_uncorrected": -134.73515657,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:25.053000Z",
"spacegroup": 1
},
{
"id": "mp-667353",
"created_at": "2022-09-04T14:44:02.563374Z",
"structure_string": "Rb12 Ce8 N36 O108\n1.0\n13.976113 0.000000 0.000000\n0.000000 13.976113 0.000000\n0.000000 0.000000 13.976113\nRb Ce N O\n12 8 36 108\ndirect\n0.304504 0.445496 0.875000 Rb\n0.125000 0.804504 0.054504 Rb\n0.375000 0.195496 0.554504 Rb\n0.554504 0.375000 0.195496 Rb\n0.195496 0.554504 0.375000 Rb\n0.054504 0.125000 0.804504 Rb\n0.625000 0.695496 0.945496 Rb\n0.875000 0.304504 0.445496 Rb\n0.695496 0.945496 0.625000 Rb\n0.445496 0.875000 0.304504 Rb\n0.804504 0.054504 0.125000 Rb\n0.945496 0.625000 0.695496 Rb\n0.694933 0.305067 0.805067 Ce\n0.194933 0.194933 0.194933 Ce\n0.305067 0.805067 0.694933 Ce\n0.805067 0.694933 0.305067 Ce\n0.944933 0.444933 0.055067 Ce\n0.444933 0.055067 0.944933 Ce\n0.055067 0.944933 0.444933 Ce\n0.555067 0.555067 0.555067 Ce\n0.766164 0.625000 0.516164 N\n0.846310 0.388322 0.672922 N\n0.077078 0.361678 0.903690 N\n0.233836 0.125000 0.983836 N\n0.327078 0.346310 0.111678 N\n0.422922 0.638322 0.403690 N\n0.983836 0.233836 0.125000 N\n0.346310 0.111678 0.327078 N\n0.638322 0.403690 0.422922 N\n0.375000 0.016164 0.733836 N\n0.861678 0.596310 0.922922 N\n0.388322 0.672922 0.846310 N\n0.361678 0.903690 0.077078 N\n0.516164 0.766164 0.625000 N\n0.125000 0.983836 0.233836 N\n0.153690 0.888322 0.827078 N\n0.266164 0.875000 0.483836 N\n0.172922 0.653690 0.611678 N\n0.403690 0.422922 0.638322 N\n0.596310 0.922922 0.861678 N\n0.096310 0.577078 0.138322 N\n0.733836 0.375000 0.016164 N\n0.903690 0.077078 0.361678 N\n0.827078 0.153690 0.888322 N\n0.653690 0.611678 0.172922 N\n0.138322 0.096310 0.577078 N\n0.483836 0.266164 0.875000 N\n0.611678 0.172922 0.653690 N\n0.888322 0.827078 0.153690 N\n0.922922 0.861678 0.596310 N\n0.875000 0.483836 0.266164 N\n0.625000 0.516164 0.766164 N\n0.672922 0.846310 0.388322 N\n0.111678 0.327078 0.346310 N\n0.577078 0.138322 0.096310 N\n0.016164 0.733836 0.375000 N\n0.005455 0.151587 0.154360 O\n0.326573 0.074891 0.245524 O\n0.448588 0.400232 0.561700 O\n0.076573 0.495524 0.175109 O\n0.698588 0.688300 0.150232 O\n0.811700 0.849768 0.198588 O\n0.404360 0.098413 0.755455 O\n0.051412 0.599768 0.061700 O\n0.074515 0.381770 0.406317 O\n0.173427 0.925109 0.745524 O\n0.900232 0.938300 0.551412 O\n0.650232 0.801412 0.311700 O\n0.595640 0.598413 0.744545 O\n0.425485 0.618230 0.906317 O\n0.995524 0.324891 0.923427 O\n0.188300 0.349768 0.301412 O\n0.549191 0.200809 0.875000 O\n0.098413 0.755455 0.404360 O\n0.368230 0.675485 0.343683 O\n0.675109 0.423427 0.504476 O\n0.004476 0.824891 0.576573 O\n0.875000 0.549191 0.200809 O\n0.450809 0.700809 0.625000 O\n0.656317 0.868230 0.824515 O\n0.401587 0.244545 0.904360 O\n0.118230 0.593683 0.574515 O\n0.688300 0.150232 0.698588 O\n0.700809 0.625000 0.450809 O\n0.574891 0.254476 0.673427 O\n0.301412 0.188300 0.349768 O\n0.618230 0.906317 0.425485 O\n0.175485 0.156317 0.631770 O\n0.754476 0.826573 0.425109 O\n0.631770 0.175485 0.156317 O\n0.673427 0.574891 0.254476 O\n0.154360 0.005455 0.151587 O\n0.061700 0.051412 0.599768 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O\n0.938300 0.551412 0.900232 O\n0.845640 0.505455 0.348413 O\n0.755455 0.404360 0.098413 O\n0.198588 0.811700 0.849768 O\n0.093683 0.925485 0.881770 O\n0.375000 0.950809 0.799191 O\n0.551412 0.900232 0.938300 O\n0.244545 0.904360 0.401587 O\n0.150232 0.698588 0.688300 O\n0.423427 0.504476 0.675109 O\n0.593683 0.574515 0.118230 O\n0.254476 0.673427 0.574891 O\n0.438300 0.948588 0.099768 O\n0.074891 0.245524 0.326573 O\n0.826573 0.425109 0.754476 O\n0.675485 0.343683 0.368230 O\n0.131770 0.324515 0.843683 O\n0.574515 0.118230 0.593683 O\n0.843683 0.131770 0.324515 O\n0.494545 0.848413 0.654360 O\n0.156317 0.631770 0.175485 O\n0.799191 0.375000 0.950809 O\n0.950809 0.799191 0.375000 O\n0.904360 0.401587 0.244545 O\n0.744545 0.595640 0.598413 O\n0.255455 0.095640 0.901587 O\n0.925485 0.881770 0.093683 O\n0.881770 0.093683 0.925485 O\n0.561700 0.448588 0.400232 O\n0.049191 0.299191 0.125000 O\n0.651587 0.345640 0.994545 O\n0.348413 0.845640 0.505455 O\n0.925109 0.745524 0.173427 O\n0.343683 0.368230 0.675485 O\n0.824515 0.656317 0.868230 O\n0.099768 0.438300 0.948588 O\n0.849768 0.198588 0.811700 O\n0.599768 0.061700 0.051412 O\n",
"nsites": 164,
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"elements": [
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"Ce",
"N",
"O"
],
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"density": 2.6634028729600585,
"density_atomic": 0.06007373548979097,
"volume": 2729.978395098644,
"volume_molar": 10.024581809172517,
"formula_full": "Rb12 Ce8 N36 O108",
"formula_reduced": "Rb3Ce2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1132.41019653,
"energy_per_atom": -6.904940222743901,
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"updated_at": "2021-11-28T01:36:21.874000Z",
"spacegroup": 213
},
{
"id": "mp-29946",
"created_at": "2022-09-04T14:44:02.695288Z",
"structure_string": "I4 O8 F4\n1.0\n5.628217 0.000000 0.000000\n0.000000 5.778422 0.000000\n0.000000 0.000000 7.966098\nI O F\n4 8 4\ndirect\n0.303288 0.394940 0.661530 I\n0.803288 0.105060 0.338470 I\n0.696712 0.894940 0.838470 I\n0.196712 0.605060 0.161530 I\n0.407736 0.338020 0.452815 O\n0.907736 0.161980 0.547185 O\n0.592264 0.838020 0.047185 O\n0.092264 0.661980 0.952815 O\n0.560015 0.558246 0.741487 O\n0.939985 0.441754 0.241487 O\n0.439985 0.058246 0.758513 O\n0.060015 0.941754 0.258513 O\n0.367214 0.329462 0.087546 F\n0.632786 0.829462 0.412454 F\n0.867214 0.170538 0.912454 F\n0.132786 0.670538 0.587546 F\n",
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],
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"density": 4.561034819485593,
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"volume": 259.075135405718,
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"formula_full": "I4 O8 F4",
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"spacegroup": 19
},
{
"id": "mp-1403324",
"created_at": "2022-09-04T14:44:02.715641Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n1.502260 7.521480 0.000000\n-1.502260 7.521480 0.000000\n0.000000 5.726282 7.360025\nMn Zn O\n4 2 8\ndirect\n0.375343 0.375343 0.943836 Mn\n0.854725 0.854725 0.317103 Mn\n0.145275 0.145275 0.682897 Mn\n0.624657 0.624657 0.056164 Mn\n0.678374 0.678374 0.304699 Zn\n0.321626 0.321626 0.695301 Zn\n0.139268 0.139268 0.901167 O\n0.548297 0.548297 0.746871 O\n0.451703 0.451703 0.253129 O\n0.860732 0.860732 0.098833 O\n0.839824 0.839824 0.829070 O\n0.215118 0.215118 0.419180 O\n0.160176 0.160176 0.170930 O\n0.784882 0.784882 0.580820 O\n",
"nsites": 14,
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"formula_full": "Mn4 Zn2 O8",
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