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{
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{
"id": "mp-1113269",
"created_at": "2022-09-04T14:45:05.806603Z",
"structure_string": "Cs2 Nd1 Ag1 I6\n1.0\n0.000000 6.171158 6.171158\n6.171158 0.000000 6.171158\n6.171158 6.171158 0.000000\nCs Nd Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.752377 0.247623 0.247623 I\n0.247623 0.247623 0.752377 I\n0.247623 0.752377 0.752377 I\n0.247623 0.752377 0.247623 I\n0.752377 0.247623 0.752377 I\n0.752377 0.752377 0.247623 I\n",
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"volume": 470.034778362793,
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"formula_full": "Cs2 Nd1 Ag1 I6",
"formula_reduced": "Cs2NdAgI6",
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{
"id": "mp-1078605",
"created_at": "2022-09-04T14:45:05.901056Z",
"structure_string": "Pt2 N4 Cl4\n1.0\n5.999398 -0.047543 -1.556713\n-0.313484 5.757719 1.708507\n-1.853535 2.154468 7.896066\nPt N Cl\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.742932 0.754389 0.515176 N\n0.257068 0.245611 0.484824 N\n0.256414 0.760103 0.243932 N\n0.743586 0.239897 0.756068 N\n0.767582 0.649265 0.031066 Cl\n0.232418 0.350735 0.968934 Cl\n0.260029 0.999748 0.697587 Cl\n0.739971 0.000252 0.302413 Cl\n",
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"N",
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"volume": 235.140096897117,
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"formula_full": "Pt2 N4 Cl4",
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"updated_at": "2021-11-28T01:36:48.072000Z",
"spacegroup": 2
},
{
"id": "mp-1181745",
"created_at": "2022-09-04T14:45:05.941947Z",
"structure_string": "K12 B28 Pt4 O80\n1.0\n8.424653 0.000000 0.000000\n0.000000 11.101078 0.000000\n0.000000 0.000000 19.514366\nK B Pt O\n12 28 4 80\ndirect\n0.114409 0.521043 0.888221 K\n0.385591 0.978957 0.388221 K\n0.885591 0.021043 0.111779 K\n0.614409 0.478957 0.611779 K\n0.885591 0.478957 0.111779 K\n0.614409 0.021043 0.611779 K\n0.114409 0.978957 0.888221 K\n0.385591 0.521043 0.388221 K\n0.219897 0.750000 0.584669 K\n0.280103 0.750000 0.084669 K\n0.780103 0.250000 0.415331 K\n0.719897 0.250000 0.915331 K\n0.939060 0.404400 0.739209 B\n0.560940 0.095600 0.239209 B\n0.060940 0.904400 0.260791 B\n0.439060 0.595600 0.760791 B\n0.060940 0.595600 0.260791 B\n0.439060 0.904400 0.760791 B\n0.939060 0.095600 0.739209 B\n0.560940 0.404400 0.239209 B\n0.200384 0.418858 0.552872 B\n0.299616 0.081142 0.052872 B\n0.799616 0.918858 0.447128 B\n0.700384 0.581142 0.947128 B\n0.799616 0.581142 0.447128 B\n0.700384 0.918858 0.947128 B\n0.200384 0.081142 0.552872 B\n0.299616 0.418858 0.052872 B\n0.162718 0.250000 0.744699 B\n0.337282 0.250000 0.244699 B\n0.837282 0.750000 0.255301 B\n0.662718 0.750000 0.755301 B\n0.457520 0.250000 0.736323 B\n0.042480 0.250000 0.236323 B\n0.542480 0.750000 0.263677 B\n0.957520 0.750000 0.763677 B\n0.326436 0.250000 0.622847 B\n0.173564 0.250000 0.122847 B\n0.673564 0.750000 0.377153 B\n0.826436 0.750000 0.877153 B\n0.961444 0.250000 0.614153 Pt\n0.538556 0.250000 0.114153 Pt\n0.038556 0.750000 0.385847 Pt\n0.461444 0.750000 0.885847 Pt\n0.875318 0.379982 0.675732 O\n0.624682 0.120018 0.175732 O\n0.124682 0.879982 0.324268 O\n0.375318 0.620018 0.824268 O\n0.124682 0.620018 0.324268 O\n0.375318 0.879982 0.824268 O\n0.875318 0.120018 0.675732 O\n0.624682 0.379982 0.175732 O\n0.046100 0.376851 0.551000 O\n0.453900 0.123149 0.051000 O\n0.953900 0.876851 0.449000 O\n0.546100 0.623149 0.949000 O\n0.953900 0.623149 0.449000 O\n0.546100 0.876851 0.949000 O\n0.046100 0.123149 0.551000 O\n0.453900 0.376851 0.051000 O\n0.171878 0.250000 0.665670 O\n0.328122 0.250000 0.165670 O\n0.828122 0.750000 0.334330 O\n0.671878 0.750000 0.834330 O\n0.077410 0.359347 0.766247 O\n0.422590 0.140653 0.266247 O\n0.922590 0.859347 0.233753 O\n0.577410 0.640653 0.733753 O\n0.922590 0.640653 0.233753 O\n0.577410 0.859347 0.733753 O\n0.077410 0.140653 0.766247 O\n0.422590 0.359347 0.266247 O\n0.328050 0.356144 0.578535 O\n0.171950 0.143856 0.078535 O\n0.671950 0.856144 0.421465 O\n0.828050 0.643856 0.921465 O\n0.671950 0.643856 0.421465 O\n0.828050 0.856144 0.921465 O\n0.328050 0.143856 0.578535 O\n0.171950 0.356144 0.078535 O\n0.319019 0.250000 0.772422 O\n0.180981 0.250000 0.272422 O\n0.680981 0.750000 0.227578 O\n0.819019 0.750000 0.727578 O\n0.465616 0.250000 0.666194 O\n0.034384 0.250000 0.166194 O\n0.534384 0.750000 0.333806 O\n0.965616 0.750000 0.833806 O\n0.859810 0.481216 0.782230 O\n0.640190 0.018784 0.282230 O\n0.140190 0.981216 0.217770 O\n0.359810 0.518784 0.717770 O\n0.140190 0.518784 0.217770 O\n0.359810 0.981216 0.717770 O\n0.859810 0.018784 0.782230 O\n0.640190 0.481216 0.282230 O\n0.594920 0.250000 0.774778 O\n0.905080 0.250000 0.274778 O\n0.405080 0.750000 0.225222 O\n0.094920 0.750000 0.725222 O\n0.233773 0.529484 0.526292 O\n0.266227 0.970516 0.026292 O\n0.766227 0.029484 0.473708 O\n0.733773 0.470516 0.973708 O\n0.766227 0.470516 0.473708 O\n0.733773 0.029484 0.973708 O\n0.233773 0.970516 0.526292 O\n0.266227 0.529484 0.026292 O\n0.771037 0.250000 0.566739 O\n0.728963 0.250000 0.066739 O\n0.228963 0.750000 0.433261 O\n0.271037 0.750000 0.933261 O\n0.373825 0.305754 0.908180 O\n0.126175 0.194246 0.408180 O\n0.626175 0.805754 0.091820 O\n0.873825 0.694246 0.591820 O\n0.626175 0.694246 0.091820 O\n0.873825 0.805754 0.591820 O\n0.373825 0.194246 0.908180 O\n0.126175 0.305754 0.408180 O\n0.058312 0.250000 0.920462 O\n0.441688 0.250000 0.420462 O\n0.941688 0.750000 0.079538 O\n0.558312 0.750000 0.579538 O\n",
"nsites": 124,
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"elements": [
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"B",
"Pt",
"O"
],
"chemical_system": "B-K-O-Pt",
"density": 2.5769005142513457,
"density_atomic": 0.0679438360287725,
"volume": 1825.0367840209835,
"volume_molar": 8.863410004477485,
"formula_full": "K12 B28 Pt4 O80",
"formula_reduced": "K3B7PtO20",
"formula_anonymous": "AB3C7D20",
"energy": -809.50188465,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.933000Z",
"spacegroup": 62
},
{
"id": "mp-1221512",
"created_at": "2022-09-04T14:45:06.007193Z",
"structure_string": "Mo2 Ir2 C1\n1.0\n9.701820 -1.423153 0.000000\n9.701820 1.423153 0.000000\n9.493059 0.000000 2.456117\nMo Ir C\n2 2 1\ndirect\n0.375661 0.375661 0.375661 Mo\n0.624339 0.624339 0.624339 Mo\n0.880443 0.880443 0.880443 Ir\n0.119557 0.119557 0.119557 Ir\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
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"elements": [
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"Ir",
"C"
],
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"density": 14.403973951494429,
"density_atomic": 0.07372014014476129,
"volume": 67.82407073808731,
"volume_molar": 8.16892201801918,
"formula_full": "Mo2 Ir2 C1",
"formula_reduced": "Mo2Ir2C",
"formula_anonymous": "AB2C2",
"energy": -46.34967167,
"energy_per_atom": -9.269934334,
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"total_magnetization": 7.43e-05,
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"updated_at": "2021-11-28T01:36:51.745000Z",
"spacegroup": 166
},
{
"id": "mp-7650",
"created_at": "2022-09-04T14:45:06.185577Z",
"structure_string": "Rb2 Sc2 O4\n1.0\n1.642496 -2.844886 0.000000\n1.642496 2.844886 0.000000\n0.000000 0.000000 12.880914\nRb Sc O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.416042 O\n0.666667 0.333333 0.916042 O\n0.333333 0.666667 0.083958 O\n0.666667 0.333333 0.583958 O\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.06645751867887183,
"volume": 120.37765115271088,
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"formula_full": "Rb2 Sc2 O4",
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"spacegroup": 194
},
{
"id": "mp-1221397",
"created_at": "2022-09-04T14:45:06.203873Z",
"structure_string": "Mo1 Rh3\n1.0\n1.386459 -2.401417 0.000000\n1.386459 2.401417 0.000000\n0.000000 0.000000 8.828079\nMo Rh\n1 3\ndirect\n0.333333 0.666667 0.000000 Mo\n0.333333 0.666667 0.500000 Rh\n0.000000 0.000000 0.245332 Rh\n0.000000 0.000000 0.754668 Rh\n",
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"volume": 58.78558150184893,
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"spacegroup": 187
},
{
"id": "mp-557413",
"created_at": "2022-09-04T14:45:06.203912Z",
"structure_string": "Rb8 Mo12 S4 O52\n1.0\n13.683191 0.000000 0.000000\n0.000000 9.603677 0.000000\n0.000000 5.553511 10.206287\nRb Mo S O\n8 12 4 52\ndirect\n0.685943 0.021241 0.042567 Rb\n0.194628 0.467890 0.050710 Rb\n0.305372 0.467890 0.550710 Rb\n0.805372 0.532110 0.949290 Rb\n0.814057 0.021241 0.542567 Rb\n0.694628 0.532110 0.449290 Rb\n0.185943 0.978759 0.457433 Rb\n0.314057 0.978759 0.957433 Rb\n0.515600 0.806908 0.524790 Mo\n0.438646 0.149651 0.200823 Mo\n0.992902 0.458830 0.366200 Mo\n0.984400 0.806908 0.024790 Mo\n0.061354 0.149651 0.700823 Mo\n0.007098 0.541170 0.633800 Mo\n0.484400 0.193092 0.475210 Mo\n0.492902 0.541170 0.133800 Mo\n0.561354 0.850349 0.799177 Mo\n0.015600 0.193092 0.975210 Mo\n0.938646 0.850349 0.299177 Mo\n0.507098 0.458830 0.866200 Mo\n0.333770 0.750199 0.750608 S\n0.666230 0.249801 0.249392 S\n0.166230 0.750199 0.250608 S\n0.833770 0.249801 0.749392 S\n0.856082 0.423029 0.664391 O\n0.126880 0.610183 0.602243 O\n0.398399 0.843220 0.795083 O\n0.313157 0.168745 0.215772 O\n0.464360 0.329983 0.284244 O\n0.101601 0.843220 0.295083 O\n0.601601 0.156780 0.204917 O\n0.638761 0.825035 0.483970 O\n0.541076 0.638733 0.951984 O\n0.143918 0.576971 0.335609 O\n0.356082 0.576971 0.835609 O\n0.359373 0.796854 0.610465 O\n0.964115 0.987088 0.108915 O\n0.626880 0.389817 0.897757 O\n0.640627 0.203146 0.389535 O\n0.186843 0.168745 0.715772 O\n0.643918 0.423029 0.164391 O\n0.550377 0.971842 0.870224 O\n0.373120 0.610183 0.102243 O\n0.524928 0.325324 0.526038 O\n0.140627 0.796854 0.110465 O\n0.898399 0.156780 0.704917 O\n0.454457 0.346590 0.802713 O\n0.768225 0.218037 0.237118 O\n0.535640 0.670017 0.715756 O\n0.449623 0.028158 0.129776 O\n0.475072 0.674676 0.473962 O\n0.813157 0.831255 0.284228 O\n0.041076 0.361267 0.548016 O\n0.268225 0.781963 0.262882 O\n0.231775 0.781963 0.762882 O\n0.731775 0.218037 0.737118 O\n0.954457 0.653410 0.697287 O\n0.458924 0.361267 0.048016 O\n0.949623 0.971842 0.370224 O\n0.535885 0.987088 0.608915 O\n0.861239 0.825035 0.983970 O\n0.859373 0.203146 0.889535 O\n0.873120 0.389817 0.397757 O\n0.545543 0.653410 0.197287 O\n0.975072 0.325324 0.026038 O\n0.361239 0.174965 0.516030 O\n0.138761 0.174965 0.016030 O\n0.464115 0.012912 0.391085 O\n0.964360 0.670017 0.215756 O\n0.045543 0.346590 0.302713 O\n0.035885 0.012912 0.891085 O\n0.686843 0.831255 0.784228 O\n0.050377 0.028158 0.629776 O\n0.958924 0.638733 0.451984 O\n0.035640 0.329983 0.784244 O\n0.024928 0.674676 0.973962 O\n",
"nsites": 76,
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"elements": [
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],
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"density": 3.460805795176119,
"density_atomic": 0.056665781354714305,
"volume": 1341.1974243195923,
"volume_molar": 10.627473258160567,
"formula_full": "Rb8 Mo12 S4 O52",
"formula_reduced": "Rb2Mo3SO13",
"formula_anonymous": "AB2C3D13",
"energy": -568.43707063,
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"spacegroup": 14
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{
"id": "mp-1275837",
"created_at": "2022-09-04T14:45:06.218763Z",
"structure_string": "Ca1 Co4 Cu3 O12\n1.0\n-2.999088 5.184992 -2.131440\n2.991653 5.170252 2.105409\n5.996901 0.000990 -2.127084\nCa Co Cu O\n1 4 3 12\ndirect\n0.999996 0.000004 0.999994 Ca\n0.499998 0.500002 0.499997 Co\n0.500000 0.000000 0.000001 Co\n0.999998 0.500000 0.000002 Co\n0.999999 0.999999 0.499998 Co\n0.500008 0.999996 0.499997 Cu\n0.000009 0.499995 0.500011 Cu\n0.500002 0.499999 0.000005 Cu\n0.170401 0.138181 0.693347 O\n0.829600 0.861813 0.306657 O\n0.173623 0.516534 0.314476 O\n0.309422 0.174265 0.140485 O\n0.859927 0.309721 0.167973 O\n0.515165 0.305750 0.834577 O\n0.685422 0.175914 0.519399 O\n0.140073 0.690278 0.832028 O\n0.826373 0.483466 0.685524 O\n0.690573 0.825740 0.859507 O\n0.484833 0.694253 0.165426 O\n0.314578 0.824089 0.480597 O\n",
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"volume": 197.52895468047763,
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"formula_full": "Ca1 Co4 Cu3 O12",
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