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{
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{
"id": "mp-2815",
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"structure_string": "Mo2 S4\n1.0\n1.595158 -2.762894 0.000000\n1.595158 2.762894 0.000000\n0.000000 0.000000 14.879004\nMo S\n2 4\ndirect\n0.666667 0.333333 0.750000 Mo\n0.333333 0.666667 0.250000 Mo\n0.333333 0.666667 0.855174 S\n0.666667 0.333333 0.355174 S\n0.333333 0.666667 0.644826 S\n0.666667 0.333333 0.144826 S\n",
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{
"id": "mp-1199799",
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"structure_string": "Ca4 U8 Si8 O68\n1.0\n14.483606 0.000000 0.000000\n0.000000 6.821883 0.000000\n0.000000 0.327511 14.150059\nCa U Si O\n4 8 8 68\ndirect\n0.020489 0.746504 0.703807 Ca\n0.520489 0.253496 0.796193 Ca\n0.979511 0.253496 0.296193 Ca\n0.479511 0.746504 0.203807 Ca\n0.245803 0.758589 0.524120 U\n0.745803 0.241411 0.975880 U\n0.754197 0.241411 0.475880 U\n0.254197 0.758589 0.024120 U\n0.765545 0.514479 0.727036 U\n0.265545 0.485521 0.772964 U\n0.234455 0.485521 0.272964 U\n0.734455 0.514479 0.227036 U\n0.271427 0.301481 0.521873 Si\n0.771427 0.698519 0.978127 Si\n0.728573 0.698519 0.478127 Si\n0.228573 0.301481 0.021873 Si\n0.312355 0.953457 0.771475 Si\n0.812355 0.046543 0.728525 Si\n0.687645 0.046543 0.228525 Si\n0.187645 0.953457 0.271475 Si\n0.139721 0.537752 0.763017 O\n0.639721 0.462248 0.736983 O\n0.860279 0.462248 0.236983 O\n0.360279 0.537752 0.263017 O\n0.366449 0.769711 0.493886 O\n0.866449 0.230289 0.006114 O\n0.633551 0.230289 0.506114 O\n0.133551 0.769711 0.993886 O\n0.607518 0.546339 0.214220 O\n0.107518 0.453661 0.285780 O\n0.392482 0.453661 0.785780 O\n0.892482 0.546339 0.714220 O\n0.123865 0.730581 0.564204 O\n0.623865 0.269419 0.935796 O\n0.876135 0.269419 0.435796 O\n0.376135 0.730581 0.064204 O\n0.281261 0.801803 0.685459 O\n0.781261 0.198197 0.814541 O\n0.718739 0.198197 0.314541 O\n0.218739 0.801803 0.185459 O\n0.728431 0.562706 0.388638 O\n0.228431 0.437294 0.111362 O\n0.271569 0.437294 0.611362 O\n0.771569 0.562706 0.888638 O\n0.288020 0.800174 0.862241 O\n0.788020 0.199826 0.637759 O\n0.711980 0.199826 0.137759 O\n0.211980 0.800174 0.362241 O\n0.750634 0.559193 0.066745 O\n0.250634 0.440807 0.433255 O\n0.249366 0.440807 0.933255 O\n0.749366 0.559193 0.566745 O\n0.754809 0.919568 0.475875 O\n0.254809 0.080432 0.024125 O\n0.245191 0.080432 0.524125 O\n0.745191 0.919568 0.975875 O\n0.748517 0.839152 0.228970 O\n0.248517 0.160848 0.271030 O\n0.251483 0.160848 0.771030 O\n0.751483 0.839152 0.728970 O\n0.579124 0.699172 0.491661 O\n0.079124 0.300828 0.008339 O\n0.420876 0.300828 0.508339 O\n0.920876 0.699172 0.991661 O\n0.580905 0.976326 0.231826 O\n0.080905 0.023674 0.268174 O\n0.419095 0.023674 0.768174 O\n0.919095 0.976326 0.731826 O\n0.529002 0.958669 0.025133 O\n0.029002 0.041331 0.474867 O\n0.470998 0.041331 0.974867 O\n0.970998 0.958669 0.525133 O\n0.971295 0.647924 0.919004 O\n0.471295 0.352076 0.580996 O\n0.028705 0.352076 0.080996 O\n0.528705 0.647924 0.419004 O\n0.933794 0.835569 0.321662 O\n0.433794 0.164431 0.178338 O\n0.066206 0.164431 0.678338 O\n0.566206 0.835569 0.821662 O\n0.952186 0.696423 0.374965 O\n0.452186 0.303577 0.125035 O\n0.047814 0.303577 0.625035 O\n0.547814 0.696423 0.874965 O\n0.543189 0.696888 0.576148 O\n0.043189 0.303112 0.923852 O\n0.456811 0.303112 0.423852 O\n0.956811 0.696888 0.076148 O\n",
"nsites": 88,
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"elements": [
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],
"chemical_system": "Ca-O-Si-U",
"density": 4.011113212081936,
"density_atomic": 0.06294242232873287,
"volume": 1398.103167056354,
"volume_molar": 9.567697805699044,
"formula_full": "Ca4 U8 Si8 O68",
"formula_reduced": "CaU2Si2O17",
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"energy": -649.13654279,
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{
"id": "mp-1209412",
"created_at": "2022-09-04T14:46:59.619996Z",
"structure_string": "Rb6 Co6 Br18\n1.0\n6.527763 -11.306417 0.000000\n6.527763 11.306417 0.000000\n0.000000 0.000000 6.230356\nRb Co Br\n6 6 18\ndirect\n0.665906 0.000000 0.204598 Rb\n0.000000 0.665906 0.204598 Rb\n0.334094 0.000000 0.704598 Rb\n0.000000 0.334094 0.704598 Rb\n0.334094 0.334094 0.204598 Rb\n0.665906 0.665906 0.704598 Rb\n0.000000 0.000000 0.987371 Co\n0.000000 0.000000 0.487371 Co\n0.333333 0.666667 0.433843 Co\n0.666667 0.333333 0.933843 Co\n0.333333 0.666667 0.933843 Co\n0.666667 0.333333 0.433843 Co\n0.175991 0.508753 0.183412 Br\n0.491247 0.667238 0.183412 Br\n0.824009 0.491247 0.683412 Br\n0.491247 0.824009 0.683412 Br\n0.332762 0.824009 0.183412 Br\n0.508753 0.332762 0.683412 Br\n0.332762 0.508753 0.683412 Br\n0.508753 0.175991 0.183412 Br\n0.667238 0.175991 0.683412 Br\n0.667238 0.491247 0.183412 Br\n0.175991 0.667238 0.683412 Br\n0.824009 0.332762 0.183412 Br\n0.157492 0.000000 0.239126 Br\n0.000000 0.157492 0.239126 Br\n0.842508 0.000000 0.739126 Br\n0.000000 0.842508 0.739126 Br\n0.842508 0.842508 0.239126 Br\n0.157492 0.157492 0.739126 Br\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.161281658578614,
"density_atomic": 0.03262038023294007,
"volume": 919.6704571121459,
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"formula_full": "Rb6 Co6 Br18",
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"spacegroup": 185
},
{
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"created_at": "2022-09-04T14:46:59.625739Z",
"structure_string": "Ac2 Cu1 Ru1\n1.0\n0.000000 3.723966 3.723966\n3.723966 0.000000 3.723966\n3.723966 3.723966 0.000000\nAc Cu Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
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"density": 9.945420008679417,
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"volume": 103.28734576592558,
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"formula_full": "Ac2 Cu1 Ru1",
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{
"id": "mp-1028149",
"created_at": "2022-09-04T14:46:59.642929Z",
"structure_string": "Ca1 Mg14 B1\n1.0\n6.483655 0.192879 0.000000\n-3.074789 5.325690 0.000000\n0.000000 0.000000 10.293548\nCa Mg B\n1 14 1\ndirect\n0.128433 0.314216 0.125000 Ca\n0.169033 0.334516 0.625000 Mg\n0.158601 0.829300 0.625000 Mg\n0.615795 0.296059 0.125000 Mg\n0.662571 0.336128 0.625000 Mg\n0.615795 0.819734 0.125000 Mg\n0.662571 0.826442 0.625000 Mg\n0.336456 0.163084 0.374119 Mg\n0.336456 0.163084 0.875881 Mg\n0.336456 0.673373 0.374119 Mg\n0.336456 0.673373 0.875881 Mg\n0.829886 0.164944 0.387862 Mg\n0.829886 0.164944 0.862138 Mg\n0.857187 0.678594 0.345542 Mg\n0.857187 0.678594 0.904458 Mg\n0.267232 0.883616 0.125000 B\n",
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{
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{
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"structure_string": "K2 Ca2 Nb4 O12 F2\n1.0\n-3.743839 3.825175 5.384819\n3.743839 -3.825175 5.384819\n3.743839 3.825175 -5.384819\nK Ca Nb O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.186731 0.927930 0.869777 O\n0.191245 0.941245 0.250000 O\n0.186731 0.316954 0.258801 O\n0.558153 0.927930 0.241199 O\n0.441847 0.683046 0.369777 O\n0.431193 0.681193 0.750000 O\n0.568806 0.318806 0.250000 O\n0.558153 0.316954 0.630223 O\n0.441847 0.072070 0.758801 O\n0.813269 0.683046 0.741199 O\n0.808755 0.058755 0.750000 O\n0.813269 0.072070 0.130223 O\n0.846802 0.596802 0.250000 F\n0.153198 0.403198 0.750000 F\n",
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{
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"structure_string": "Eu2 As3 Pt3\n1.0\n6.556194 0.000000 0.000000\n0.000000 6.556194 0.000000\n0.000000 0.000000 20.197273\nEu As Pt\n2 3 3\ndirect\n0.500000 0.500000 0.755328 Eu\n0.500000 0.500000 0.244672 Eu\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.388540 As\n0.500000 0.500000 0.611460 As\n0.500000 0.500000 0.114887 Pt\n0.500000 0.500000 0.885113 Pt\n0.500000 0.500000 0.500000 Pt\n",
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"volume": 868.1531147711262,
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"formula_full": "Eu2 As3 Pt3",
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{
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"structure_string": "Mg2 I4 O20\n1.0\n0.000000 0.000000 5.575193\n8.570217 0.944427 0.000000\n-0.701968 8.036697 0.000000\nMg I O\n2 4 20\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.309778 0.161966 0.944693 I\n0.809778 0.838034 0.555307 I\n0.690222 0.838034 0.055307 I\n0.190222 0.161966 0.444693 I\n0.400014 0.862848 0.948932 O\n0.900014 0.137152 0.551068 O\n0.599986 0.137152 0.051068 O\n0.099986 0.862848 0.448932 O\n0.410274 0.156823 0.724890 O\n0.910274 0.843177 0.775110 O\n0.589726 0.843177 0.275110 O\n0.089726 0.156823 0.224890 O\n0.304202 0.374589 0.963207 O\n0.804202 0.625411 0.536793 O\n0.695798 0.625411 0.036793 O\n0.195798 0.374589 0.463207 O\n0.131874 0.707987 0.096891 O\n0.631874 0.292013 0.403109 O\n0.868126 0.292013 0.903109 O\n0.368126 0.707987 0.596891 O\n0.119639 0.621924 0.767905 O\n0.619639 0.378076 0.732095 O\n0.880361 0.378076 0.232095 O\n0.380361 0.621924 0.267905 O\n",
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{
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"structure_string": "Ti1 Sb1 Rh1\n1.0\n0.000000 3.110830 3.110830\n3.110830 0.000000 3.110830\n3.110830 3.110830 0.000000\nTi Sb Rh\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Rh\n",
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},
{
"id": "mp-16517",
"created_at": "2022-09-04T14:46:59.682366Z",
"structure_string": "Tm2 Al4 Ni2\n1.0\n2.023353 -4.991342 0.000000\n2.023353 4.991342 0.000000\n0.000000 0.000000 6.854291\nTm Al Ni\n2 4 2\ndirect\n0.936876 0.063124 0.750000 Tm\n0.063124 0.936876 0.250000 Tm\n0.653034 0.346966 0.553618 Al\n0.346966 0.653034 0.446382 Al\n0.653034 0.346966 0.946382 Al\n0.346966 0.653034 0.053618 Al\n0.785045 0.214955 0.250000 Ni\n0.214955 0.785045 0.750000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Al",
"Ni"
],
"chemical_system": "Al-Ni-Tm",
"density": 6.7548523547912405,
"density_atomic": 0.05778411510993747,
"volume": 138.4463530293673,
"volume_molar": 10.421792820643779,
"formula_full": "Tm2 Al4 Ni2",
"formula_reduced": "TmAl2Ni",
"formula_anonymous": "ABC2",
"energy": -40.70805293,
"energy_per_atom": -5.08850661625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -40.70805293,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:45.623000Z",
"spacegroup": 63
},
{
"id": "mp-759397",
"created_at": "2022-09-04T14:46:59.682757Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.254193 0.000000 0.000000\n-0.007352 9.139293 0.000000\n-0.004835 -0.197161 10.102795\nLi Fe B O\n4 8 8 24\ndirect\n0.846944 0.172045 0.355018 Li\n0.664248 0.319385 0.089458 Li\n0.344927 0.681047 0.337997 Li\n0.311351 0.673716 0.834074 Li\n0.852124 0.839916 0.375522 Fe\n0.818395 0.488321 0.859935 Fe\n0.672249 0.986234 0.119177 Fe\n0.677075 0.662772 0.619926 Fe\n0.349228 0.341486 0.375976 Fe\n0.313536 0.005534 0.871291 Fe\n0.165888 0.164900 0.629025 Fe\n0.165435 0.499982 0.119727 Fe\n0.837228 0.502450 0.367884 B\n0.828187 0.827797 0.873528 B\n0.663458 0.999513 0.619468 B\n0.671467 0.658806 0.127924 B\n0.339441 0.003173 0.367525 B\n0.329365 0.338332 0.876874 B\n0.171948 0.493304 0.622767 B\n0.171019 0.167261 0.123847 B\n0.915139 0.505859 0.653045 O\n0.911149 0.153174 0.138274 O\n0.791296 0.789160 0.161632 O\n0.752313 0.862156 0.578660 O\n0.820085 0.117400 0.610249 O\n0.809385 0.535932 0.086130 O\n0.720068 0.370102 0.356375 O\n0.685823 0.943119 0.927421 O\n0.704159 0.626834 0.414969 O\n0.688717 0.705105 0.824522 O\n0.583803 0.329837 0.897371 O\n0.594125 0.013120 0.321838 O\n0.412604 0.012611 0.661841 O\n0.413577 0.647016 0.141660 O\n0.290088 0.302299 0.153791 O\n0.266750 0.360622 0.577771 O\n0.328630 0.611662 0.640754 O\n0.324388 0.054128 0.081461 O\n0.198547 0.469102 0.916162 O\n0.221757 0.871220 0.370006 O\n0.213665 0.131081 0.409645 O\n0.188982 0.221548 0.824659 O\n0.085490 0.831085 0.868434 O\n0.092582 0.518272 0.327513 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.23459298336098,
"density_atomic": 0.0906969146978732,
"volume": 485.13226879405397,
"volume_molar": 6.63985184067261,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.38499982,
"energy_per_atom": -7.895113632272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.84899982,
"band_gap": 1.5637,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.999892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.089000Z",
"spacegroup": 1
}
]
}