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{
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{
"id": "mp-865951",
"created_at": "2022-09-04T14:39:08.119538Z",
"structure_string": "Ac2 Ir1 Au1\n1.0\n0.000000 3.808107 3.808107\n3.808107 0.000000 3.808107\n3.808107 3.808107 0.000000\nAc Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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"density": 12.676921724164451,
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"volume": 110.44789004027722,
"volume_molar": 16.62831851168879,
"formula_full": "Ac2 Ir1 Au1",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-24128",
"created_at": "2022-09-04T14:39:08.116617Z",
"structure_string": "Re2 H8 N2 O8\n1.0\n-3.124780 3.124780 6.128517\n3.124780 -3.124780 6.128517\n3.124780 3.124780 -6.128517\nRe H N O\n2 8 2 8\ndirect\n0.750000 0.250000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.156535 0.573074 0.329518 H\n0.323074 0.493556 0.916538 H\n0.593465 0.676926 0.170482 H\n0.426926 0.756444 0.583462 H\n0.243556 0.827018 0.670482 H\n0.506444 0.422982 0.829518 H\n0.577018 0.406535 0.083462 H\n0.172982 0.843465 0.416538 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n0.033219 0.444156 0.813125 O\n0.970094 0.283219 0.089063 O\n0.716781 0.805844 0.686875 O\n0.555844 0.368969 0.589063 O\n0.779906 0.966781 0.410937 O\n0.631031 0.220094 0.186875 O\n0.194156 0.881031 0.910937 O\n0.118969 0.029906 0.313125 O\n",
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"elements": [
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"N",
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],
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"density": 3.721802376108568,
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"formula_reduced": "ReH4NO4",
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"updated_at": "2021-11-28T01:34:32.468000Z",
"spacegroup": 88
},
{
"id": "mp-1200714",
"created_at": "2022-09-04T14:39:08.111194Z",
"structure_string": "Yb12 Ge52 Pt16\n1.0\n12.906412 0.000000 0.000000\n0.000000 12.906412 0.000000\n0.000000 0.000000 9.092874\nYb Ge Pt\n12 52 16\ndirect\n0.000000 0.000000 0.999502 Yb\n0.000000 0.000000 0.499502 Yb\n0.500000 0.500000 0.001913 Yb\n0.500000 0.500000 0.501913 Yb\n0.127873 0.377328 0.258378 Yb\n0.872127 0.622672 0.258378 Yb\n0.377328 0.872127 0.758378 Yb\n0.622672 0.127873 0.758378 Yb\n0.872127 0.377328 0.758378 Yb\n0.127873 0.622672 0.758378 Yb\n0.622672 0.872127 0.258378 Yb\n0.377328 0.127873 0.258378 Yb\n0.171194 0.171194 0.105033 Ge\n0.828806 0.828806 0.105033 Ge\n0.171194 0.828806 0.605033 Ge\n0.828806 0.171194 0.605033 Ge\n0.247094 0.247094 0.757732 Ge\n0.752906 0.752906 0.757732 Ge\n0.247094 0.752906 0.257732 Ge\n0.752906 0.247094 0.257732 Ge\n0.172512 0.172512 0.412448 Ge\n0.827488 0.827488 0.412448 Ge\n0.172512 0.827488 0.912448 Ge\n0.827488 0.172512 0.912448 Ge\n0.314576 0.314576 0.036316 Ge\n0.685424 0.685424 0.036316 Ge\n0.314576 0.685424 0.536316 Ge\n0.685424 0.314576 0.536316 Ge\n0.310909 0.310909 0.510256 Ge\n0.689091 0.689091 0.510256 Ge\n0.310909 0.689091 0.010256 Ge\n0.689091 0.310909 0.010256 Ge\n0.119976 0.616365 0.370986 Ge\n0.880024 0.383635 0.370986 Ge\n0.616365 0.880024 0.870986 Ge\n0.383635 0.119976 0.870986 Ge\n0.880024 0.616365 0.870986 Ge\n0.119976 0.383635 0.870986 Ge\n0.383635 0.880024 0.370986 Ge\n0.616365 0.119976 0.370986 Ge\n0.344408 0.498525 0.255250 Ge\n0.655592 0.501475 0.255250 Ge\n0.498525 0.655592 0.755250 Ge\n0.501475 0.344408 0.755250 Ge\n0.655592 0.498525 0.755250 Ge\n0.344408 0.501475 0.755250 Ge\n0.501475 0.655592 0.255250 Ge\n0.498525 0.344408 0.255250 Ge\n0.075065 0.574391 0.090312 Ge\n0.924935 0.425609 0.090312 Ge\n0.574391 0.924935 0.590312 Ge\n0.425609 0.075065 0.590312 Ge\n0.924935 0.574391 0.590312 Ge\n0.075065 0.425609 0.590312 Ge\n0.425609 0.924935 0.090312 Ge\n0.574391 0.075065 0.090312 Ge\n0.040997 0.178518 0.752151 Ge\n0.959003 0.821482 0.752151 Ge\n0.178518 0.959003 0.252151 Ge\n0.821482 0.040997 0.252151 Ge\n0.959003 0.178518 0.252151 Ge\n0.040997 0.821482 0.252151 Ge\n0.821482 0.959003 0.752151 Ge\n0.178518 0.040997 0.752151 Ge\n0.250835 0.501021 0.004721 Pt\n0.749165 0.498979 0.004721 Pt\n0.501021 0.749165 0.504721 Pt\n0.498979 0.250835 0.504721 Pt\n0.749165 0.501021 0.504721 Pt\n0.250835 0.498979 0.504721 Pt\n0.498979 0.749165 0.004721 Pt\n0.501021 0.250835 0.004721 Pt\n0.001800 0.251172 0.004267 Pt\n0.998200 0.748828 0.004267 Pt\n0.251172 0.998200 0.504267 Pt\n0.748828 0.001800 0.504267 Pt\n0.998200 0.251172 0.504267 Pt\n0.001800 0.748828 0.504267 Pt\n0.748828 0.998200 0.004267 Pt\n0.251172 0.001800 0.004267 Pt\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-Yb",
"density": 9.839575555053496,
"density_atomic": 0.052817490722482686,
"volume": 1514.6497666907642,
"volume_molar": 11.401792621391177,
"formula_full": "Yb12 Ge52 Pt16",
"formula_reduced": "Yb3Ge13Pt4",
"formula_anonymous": "A3B4C13",
"energy": -393.66302094,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.376000Z",
"spacegroup": 101
},
{
"id": "mp-850221",
"created_at": "2022-09-04T14:39:08.109713Z",
"structure_string": "H56 Ru2 S4 N12 O20\n1.0\n10.053462 0.000000 0.000000\n0.000000 6.332615 0.000000\n0.000000 1.217439 12.579172\nH Ru S N O\n56 2 4 12 20\ndirect\n0.623323 0.835519 0.332494 H\n0.876677 0.835519 0.832494 H\n0.376677 0.164481 0.667506 H\n0.123323 0.164481 0.167506 H\n0.497158 0.680922 0.371966 H\n0.002842 0.680922 0.871966 H\n0.502842 0.319078 0.628034 H\n0.997158 0.319078 0.128034 H\n0.471202 0.903974 0.298253 H\n0.028798 0.903974 0.798253 H\n0.528798 0.096026 0.701747 H\n0.971202 0.096026 0.201747 H\n0.376925 0.620457 0.522663 H\n0.123075 0.620457 0.022663 H\n0.623075 0.379543 0.477337 H\n0.876925 0.379543 0.977337 H\n0.378459 0.716468 0.641741 H\n0.121541 0.716468 0.141741 H\n0.621541 0.283532 0.358259 H\n0.878459 0.283532 0.858259 H\n0.271001 0.804377 0.550390 H\n0.228999 0.804377 0.050390 H\n0.728999 0.195623 0.449610 H\n0.771001 0.195623 0.949610 H\n0.034529 0.150380 0.411331 H\n0.465471 0.150380 0.911331 H\n0.965471 0.849620 0.588669 H\n0.534529 0.849620 0.088669 H\n0.891380 0.047273 0.423523 H\n0.608620 0.047273 0.923523 H\n0.108620 0.952727 0.576477 H\n0.391380 0.952727 0.076477 H\n0.767482 0.390319 0.657805 H\n0.732518 0.390319 0.157805 H\n0.232518 0.609681 0.342195 H\n0.267482 0.609681 0.842195 H\n0.791485 0.141719 0.685257 H\n0.708515 0.141719 0.185257 H\n0.208515 0.858281 0.314743 H\n0.291485 0.858281 0.814743 H\n0.097194 0.566390 0.640072 H\n0.402806 0.566390 0.140072 H\n0.902806 0.433610 0.359928 H\n0.597194 0.433610 0.859928 H\n0.995977 0.351220 0.653726 H\n0.504023 0.351220 0.153726 H\n0.004023 0.648780 0.346274 H\n0.495977 0.648780 0.846274 H\n0.139380 0.339697 0.581081 H\n0.360620 0.339697 0.081081 H\n0.860620 0.660303 0.418919 H\n0.639380 0.660303 0.918919 H\n0.144908 0.334442 0.714934 H\n0.355092 0.334442 0.214935 H\n0.855092 0.665558 0.285066 H\n0.644908 0.665558 0.785066 H\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.676689 0.811889 0.578200 S\n0.823311 0.811889 0.078200 S\n0.323311 0.188111 0.421800 S\n0.176689 0.188111 0.921800 S\n0.527802 0.836612 0.360214 N\n0.972198 0.836612 0.860214 N\n0.472198 0.163388 0.639786 N\n0.027802 0.163388 0.139786 N\n0.367168 0.755152 0.561660 N\n0.132832 0.755152 0.061660 N\n0.632832 0.244848 0.438340 N\n0.867168 0.244848 0.938340 N\n0.095712 0.400790 0.647086 N\n0.404288 0.400790 0.147086 N\n0.904288 0.599210 0.352914 N\n0.595712 0.599210 0.852914 N\n0.715747 0.882129 0.686566 O\n0.784253 0.882129 0.186566 O\n0.284253 0.117871 0.313434 O\n0.215747 0.117871 0.813434 O\n0.648791 0.574049 0.596695 O\n0.851209 0.574049 0.096695 O\n0.351209 0.425951 0.403305 O\n0.148791 0.425951 0.903305 O\n0.805107 0.835403 0.509905 O\n0.694893 0.835403 0.009905 O\n0.194893 0.164597 0.490095 O\n0.305107 0.164597 0.990095 O\n0.943428 0.155909 0.380484 O\n0.556572 0.155909 0.880484 O\n0.056572 0.844091 0.619516 O\n0.443428 0.844091 0.119516 O\n0.832086 0.283546 0.690104 O\n0.667914 0.283546 0.190104 O\n0.167914 0.716454 0.309896 O\n0.332086 0.716454 0.809896 O\n",
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"elements": [
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],
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"density": 1.8141082795837842,
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"volume": 800.8492652550455,
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"formula_full": "H56 Ru2 S4 N12 O20",
"formula_reduced": "H28RuS2(N3O5)2",
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"spacegroup": 14
},
{
"id": "mp-1027171",
"created_at": "2022-09-04T14:39:08.107724Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.656635 -2.869376 0.000000\n1.656635 2.869376 0.000000\n0.000000 0.000000 39.328293\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666667 0.333333 0.422021 Te\n0.666667 0.333333 0.519865 Te\n0.333333 0.666667 0.093729 Mo\n0.666667 0.333333 0.657936 Mo\n0.333333 0.666667 0.470908 W\n0.666667 0.333333 0.280323 W\n0.333333 0.666667 0.323141 Se\n0.333333 0.666667 0.237481 Se\n0.333333 0.666667 0.696760 S\n0.666667 0.333333 0.054895 S\n0.666667 0.333333 0.132541 S\n0.333333 0.666667 0.619148 S\n",
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"elements": [
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],
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"formula_full": "Te2 Mo2 W2 Se2 S4",
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{
"id": "mp-40134",
"created_at": "2022-09-04T14:39:08.103123Z",
"structure_string": "Zn1 Si1 H12 O6 F6\n1.0\n4.287414 -4.781663 0.000000\n4.287414 4.781663 0.000000\n-1.045474 0.000000 6.336656\nZn Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Si\n0.944772 0.600612 0.792652 H\n0.811629 0.317138 0.196004 H\n0.803996 0.188371 0.682862 H\n0.792652 0.944772 0.600612 H\n0.682862 0.803996 0.188371 H\n0.600612 0.792652 0.944772 H\n0.399388 0.207348 0.055228 H\n0.317138 0.196004 0.811629 H\n0.207348 0.055228 0.399388 H\n0.196004 0.811629 0.317138 H\n0.188371 0.682862 0.803996 H\n0.055228 0.399388 0.207348 H\n0.938895 0.302013 0.125968 O\n0.874032 0.061105 0.697987 O\n0.697987 0.874032 0.061105 O\n0.302013 0.125968 0.938895 O\n0.125968 0.938895 0.302013 O\n0.061105 0.697987 0.874032 O\n0.728072 0.440070 0.634438 F\n0.634438 0.728072 0.440070 F\n0.559930 0.365562 0.271928 F\n0.440070 0.634438 0.728072 F\n0.365562 0.271928 0.559930 F\n0.271928 0.559930 0.365562 F\n",
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{
"id": "mp-1102613",
"created_at": "2022-09-04T14:39:08.102315Z",
"structure_string": "La3 Zn4 Pt4\n1.0\n-2.088232 3.786148 7.240561\n2.088232 -3.786148 7.240561\n2.088232 3.786148 -7.240561\nLa Zn Pt\n3 4 4\ndirect\n0.500000 0.000000 0.500000 La\n0.871814 0.871814 0.000000 La\n0.128186 0.128186 0.000000 La\n0.480810 0.673829 0.806981 Zn\n0.866848 0.673829 0.193019 Zn\n0.133152 0.326171 0.806981 Zn\n0.519190 0.326171 0.193019 Zn\n0.282481 0.782481 0.500000 Pt\n0.717519 0.217519 0.500000 Pt\n0.801541 0.500000 0.301541 Pt\n0.198459 0.500000 0.698459 Pt\n",
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{
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}