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{
"id": "mp-560788",
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{
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"structure_string": "Tb4 Si4 Pd8\n1.0\n5.571846 0.000000 0.000000\n0.000000 6.991841 0.000000\n0.000000 0.000000 7.385618\nTb Si Pd\n4 4 8\ndirect\n0.142764 0.750000 0.528156 Tb\n0.857236 0.250000 0.471844 Tb\n0.642764 0.250000 0.971844 Tb\n0.357236 0.750000 0.028156 Tb\n0.856128 0.750000 0.877543 Si\n0.143872 0.250000 0.122457 Si\n0.356128 0.250000 0.622457 Si\n0.643872 0.750000 0.377543 Si\n0.593926 0.551255 0.677153 Pd\n0.406074 0.448745 0.322847 Pd\n0.093926 0.448745 0.822847 Pd\n0.406074 0.051255 0.322847 Pd\n0.906074 0.551255 0.177153 Pd\n0.593926 0.948745 0.677153 Pd\n0.906074 0.948745 0.177153 Pd\n0.093926 0.051255 0.822847 Pd\n",
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{
"id": "mp-973109",
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"structure_string": "Nd1 Y1 Ir2\n1.0\n0.000000 3.496966 3.496966\n3.496966 0.000000 3.496966\n3.496966 3.496966 0.000000\nNd Y Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
"id": "mp-1222743",
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"structure_string": "Li2 Lu1 U1 S4\n1.0\n-2.695792 2.695792 5.491267\n2.695792 -2.695792 5.491267\n2.695792 2.695792 -5.491267\nLi Lu U S\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 U\n0.000751 0.500751 0.500000 S\n0.756014 0.756014 0.000000 S\n0.499249 0.999249 0.500000 S\n0.243986 0.243986 0.000000 S\n",
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{
"id": "mp-1219230",
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"structure_string": "Sm2 V1 Co16\n1.0\n-4.188173 2.418042 4.075563\n0.000000 -4.836085 4.075563\n4.188173 2.418042 4.075563\nSm V Co\n2 1 16\ndirect\n0.656616 0.656616 0.656616 Sm\n0.350635 0.350635 0.350635 Sm\n0.091300 0.091300 0.091300 V\n0.343246 0.851128 0.343246 Co\n0.851128 0.343246 0.343246 Co\n0.343246 0.343246 0.851128 Co\n0.657391 0.148185 0.657391 Co\n0.148185 0.657391 0.657391 Co\n0.657391 0.657391 0.148185 Co\n0.710214 0.998296 0.288584 Co\n0.998296 0.288584 0.710214 Co\n0.288584 0.710214 0.998296 Co\n0.998296 0.710214 0.288584 Co\n0.710214 0.288584 0.998296 Co\n0.288584 0.998296 0.710214 Co\n0.000990 0.499981 0.000990 Co\n0.499981 0.000990 0.000990 Co\n0.000990 0.000990 0.499981 Co\n0.904710 0.904710 0.904710 Co\n",
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{
"id": "mp-753676",
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"structure_string": "Ta4 Ti2 O12\n1.0\n3.423848 4.572327 0.000000\n-3.423848 4.572327 0.000000\n0.000000 3.080130 6.807173\nTa Ti O\n4 2 12\ndirect\n0.828805 0.828805 0.671457 Ta\n0.821418 0.821418 0.173192 Ta\n0.171195 0.171195 0.328543 Ta\n0.178582 0.178582 0.826808 Ta\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.124770 0.532141 0.171531 O\n0.806435 0.193565 0.500000 O\n0.398261 0.398261 0.805102 O\n0.738837 0.738837 0.466445 O\n0.065659 0.065659 0.129222 O\n0.261163 0.261163 0.533555 O\n0.601739 0.601739 0.194898 O\n0.934341 0.934341 0.870778 O\n0.875230 0.467859 0.828469 O\n0.193565 0.806435 0.500000 O\n0.532141 0.124770 0.171531 O\n0.467859 0.875230 0.828469 O\n",
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"density": 7.880872621870206,
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{
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{
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"structure_string": "Pr4 P20 O56\n1.0\n9.217276 0.000000 0.000000\n0.000000 8.930331 0.000000\n0.000000 0.064215 13.224303\nPr P O\n4 20 56\ndirect\n0.688059 0.775772 0.000707 Pr\n0.188059 0.224228 0.499293 Pr\n0.311941 0.224228 0.999293 Pr\n0.811941 0.775772 0.500707 Pr\n0.501485 0.503762 0.823924 P\n0.001485 0.496238 0.676076 P\n0.498515 0.496238 0.176076 P\n0.998515 0.503762 0.323924 P\n0.453035 0.742264 0.664055 P\n0.953035 0.257736 0.835945 P\n0.546965 0.257736 0.335945 P\n0.046965 0.742264 0.164055 P\n0.252683 0.814735 0.999981 P\n0.752683 0.185265 0.500019 P\n0.747317 0.185265 0.000019 P\n0.247317 0.814735 0.499981 P\n0.549209 0.268027 0.663279 P\n0.049209 0.731973 0.836721 P\n0.450791 0.731973 0.336721 P\n0.950791 0.268027 0.163279 P\n0.503119 0.004679 0.796192 P\n0.003119 0.995321 0.703808 P\n0.496881 0.995321 0.203808 P\n0.996881 0.004679 0.296192 P\n0.384773 0.418545 0.876257 O\n0.884773 0.581455 0.623743 O\n0.615227 0.581455 0.123743 O\n0.115227 0.418545 0.376257 O\n0.619802 0.579459 0.880611 O\n0.119802 0.420541 0.619389 O\n0.380198 0.420541 0.119389 O\n0.880198 0.579459 0.380611 O\n0.419443 0.624736 0.750116 O\n0.919443 0.375264 0.749884 O\n0.580557 0.375264 0.249884 O\n0.080557 0.624736 0.250116 O\n0.593335 0.724903 0.611470 O\n0.093335 0.275097 0.888530 O\n0.406665 0.275097 0.388530 O\n0.906665 0.724903 0.111470 O\n0.313376 0.720772 0.596520 O\n0.813376 0.279228 0.903480 O\n0.686624 0.279228 0.403480 O\n0.411478 0.785867 0.999758 O\n0.186624 0.720772 0.096520 O\n0.689727 0.031417 0.503146 O\n0.810273 0.031417 0.003146 O\n0.310273 0.968583 0.496854 O\n0.884820 0.915123 0.350174 O\n0.384820 0.084877 0.149826 O\n0.115180 0.084877 0.649826 O\n0.615180 0.915123 0.850174 O\n0.885974 0.912919 0.650520 O\n0.385974 0.087081 0.849480 O\n0.114026 0.087081 0.349480 O\n0.614026 0.912919 0.150520 O\n0.908807 0.119852 0.222745 O\n0.408807 0.880148 0.277255 O\n0.091193 0.880148 0.777255 O\n0.591193 0.119852 0.722745 O\n0.077015 0.900576 0.212492 O\n0.577015 0.099424 0.287508 O\n0.922985 0.099424 0.787508 O\n0.422985 0.900576 0.712492 O\n0.094515 0.269189 0.114111 O\n0.594515 0.730811 0.385889 O\n0.905485 0.730811 0.885889 O\n0.405485 0.269189 0.614111 O\n0.816264 0.287999 0.090662 O\n0.316264 0.712001 0.409338 O\n0.183736 0.712001 0.909338 O\n0.683736 0.287999 0.590662 O\n0.918863 0.399689 0.238990 O\n0.418863 0.600311 0.261010 O\n0.081137 0.600311 0.761010 O\n0.581137 0.399689 0.738990 O\n0.088522 0.785867 0.499758 O\n0.588522 0.214133 0.000242 O\n0.911478 0.214133 0.500242 O\n0.189727 0.968583 0.996854 O\n",
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{
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"structure_string": "Ga2 H40 C4 S4 N2 O28\n1.0\n10.973958 0.000000 0.000000\n0.000000 6.314771 0.000000\n0.000000 2.689468 11.130360\nGa H C S N O\n2 40 4 4 2 28\ndirect\n0.495673 0.256244 0.256231 Ga\n0.995673 0.743756 0.743769 Ga\n0.991355 0.483283 0.296625 H\n0.644126 0.012925 0.162075 H\n0.844438 0.505661 0.657022 H\n0.312822 0.399430 0.110137 H\n0.178702 0.890694 0.604282 H\n0.043194 0.054431 0.303356 H\n0.006608 0.047054 0.868492 H\n0.903350 0.900679 0.330790 H\n0.640704 0.444343 0.069033 H\n0.812822 0.600570 0.889863 H\n0.467399 0.899324 0.431664 H\n0.491355 0.516717 0.703375 H\n0.686026 0.380400 0.362722 H\n0.996681 0.533142 0.135368 H\n0.144126 0.987075 0.837925 H\n0.967399 0.100676 0.568336 H\n0.481387 0.561309 0.377739 H\n0.403350 0.099321 0.669210 H\n0.543194 0.945569 0.696644 H\n0.347590 0.063541 0.435774 H\n0.044728 0.780085 0.391908 H\n0.487964 0.076967 0.867321 H\n0.496681 0.466858 0.864632 H\n0.615687 0.195461 0.809994 H\n0.344438 0.494339 0.342978 H\n0.865959 0.615943 0.208177 H\n0.806317 0.869141 0.853036 H\n0.306317 0.130859 0.146964 H\n0.025265 0.387028 0.926123 H\n0.115687 0.804539 0.190006 H\n0.987964 0.923033 0.132679 H\n0.525265 0.612972 0.073877 H\n0.186026 0.619600 0.637278 H\n0.365959 0.384057 0.791823 H\n0.847590 0.936459 0.564226 H\n0.981387 0.438691 0.622261 H\n0.678702 0.109306 0.395718 H\n0.544728 0.219915 0.608092 H\n0.506608 0.952946 0.131508 H\n0.140704 0.555657 0.930967 H\n0.501558 0.106987 0.683852 C\n0.464768 0.405859 0.788045 C\n0.964768 0.594141 0.211955 C\n0.001558 0.893013 0.316148 C\n0.677915 0.666265 0.497323 S\n0.310269 0.842033 0.007156 S\n0.177915 0.333735 0.502677 S\n0.810269 0.157967 0.992844 S\n0.522445 0.189736 0.793824 N\n0.022445 0.810264 0.206176 N\n0.041357 0.326177 0.517053 O\n0.707974 0.522057 0.615965 O\n0.836241 0.735335 0.827897 O\n0.422941 0.036562 0.391420 O\n0.447766 0.844365 0.017451 O\n0.233999 0.413168 0.602218 O\n0.722993 0.893365 0.493101 O\n0.067091 0.526106 0.886492 O\n0.767537 0.384017 0.990639 O\n0.776824 0.007172 0.107895 O\n0.655670 0.246968 0.334874 O\n0.733999 0.586832 0.397782 O\n0.567091 0.473894 0.113508 O\n0.541357 0.673823 0.482947 O\n0.556272 0.010574 0.190093 O\n0.947766 0.155635 0.982549 O\n0.757077 0.086890 0.888235 O\n0.257077 0.913110 0.111765 O\n0.922941 0.963438 0.608580 O\n0.207974 0.477943 0.384035 O\n0.222993 0.106635 0.506899 O\n0.933727 0.495884 0.683404 O\n0.267537 0.615983 0.009361 O\n0.276824 0.992828 0.892105 O\n0.336241 0.264665 0.172103 O\n0.056272 0.989426 0.809907 O\n0.155670 0.753032 0.665126 O\n0.433727 0.504116 0.316596 O\n",
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"elements": [
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],
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"density_atomic": 0.10371937140969684,
"volume": 771.3120404865924,
"volume_molar": 5.806187097116349,
"formula_full": "Ga2 H40 C4 S4 N2 O28",
"formula_reduced": "GaH20C2S2NO14",
"formula_anonymous": "ABC2D2E14F20",
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"energy_per_atom": -5.5967187547499995,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -427.77950038,
"band_gap": 4.6644,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.708000Z",
"spacegroup": 4
},
{
"id": "mp-1518218",
"created_at": "2022-09-04T14:48:10.723330Z",
"structure_string": "Ca2 Zr1 V1 O6\n1.0\n-0.000000 -3.997191 -3.997191\n3.997191 -0.000000 -3.997191\n3.997191 -3.997191 0.000000\nCa Zr V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.740407 0.259593 0.259593 O\n0.259593 0.740407 0.740407 O\n0.740407 0.259593 0.740407 O\n0.259593 0.740407 0.259593 O\n0.740407 0.740407 0.259593 O\n0.259593 0.259593 0.740407 O\n",
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"elements": [
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"V",
"O"
],
"chemical_system": "Ca-O-V-Zr",
"density": 4.138237959907998,
"density_atomic": 0.07828982128103189,
"volume": 127.73052532721526,
"volume_molar": 7.692112028692353,
"formula_full": "Ca2 Zr1 V1 O6",
"formula_reduced": "Ca2ZrVO6",
"formula_anonymous": "ABC2D6",
"energy": -82.69045842,
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"updated_at": "2021-11-28T01:38:29.430000Z",
"spacegroup": 225
},
{
"id": "mp-1048332",
"created_at": "2022-09-04T14:48:10.725979Z",
"structure_string": "Zn4 Cr4 P8 O28\n1.0\n8.453161 0.000000 0.000000\n0.000000 7.105954 0.000000\n0.000000 3.195041 8.783914\nZn Cr P O\n4 4 8 28\ndirect\n0.937934 0.308050 0.813516 Zn\n0.437934 0.691950 0.686484 Zn\n0.562066 0.308050 0.313516 Zn\n0.062066 0.691950 0.186484 Zn\n0.066486 0.760166 0.612161 Cr\n0.933514 0.239834 0.387839 Cr\n0.566486 0.239834 0.887839 Cr\n0.433514 0.760166 0.112161 Cr\n0.738278 0.930786 0.248708 P\n0.228431 0.461517 0.972524 P\n0.761722 0.930786 0.748708 P\n0.271569 0.461517 0.472524 P\n0.238278 0.069214 0.251292 P\n0.728431 0.538483 0.527476 P\n0.771569 0.538483 0.027476 P\n0.261722 0.069214 0.751292 P\n0.189243 0.249040 0.096374 O\n0.603992 0.883392 0.692973 O\n0.896008 0.883392 0.192973 O\n0.389778 0.452854 0.895661 O\n0.810757 0.750960 0.903626 O\n0.102255 0.047956 0.363425 O\n0.610222 0.547146 0.104339 O\n0.090842 0.502609 0.860876 O\n0.260841 0.617400 0.554292 O\n0.897745 0.952044 0.636575 O\n0.397745 0.047956 0.863425 O\n0.755084 0.116336 0.799872 O\n0.255084 0.883664 0.700128 O\n0.310757 0.249040 0.596374 O\n0.602255 0.952044 0.136575 O\n0.103992 0.116608 0.807027 O\n0.244916 0.883664 0.200128 O\n0.909158 0.497391 0.139124 O\n0.239159 0.617400 0.054292 O\n0.760841 0.382600 0.945708 O\n0.889778 0.547146 0.604339 O\n0.409158 0.502609 0.360876 O\n0.590842 0.497391 0.639124 O\n0.396008 0.116608 0.307027 O\n0.744916 0.116336 0.299872 O\n0.110222 0.452854 0.395661 O\n0.739159 0.382600 0.445708 O\n0.689243 0.750960 0.403626 O\n",
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"formula_full": "Zn4 Cr4 P8 O28",
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}
]
}