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{
"id": "mp-21510",
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"structure_string": "K4 Na2 In2 As4\n1.0\n-3.412132 3.434369 7.748897\n3.412132 -3.434369 7.748897\n3.412132 3.434369 -7.748897\nK Na In As\n4 2 2 4\ndirect\n0.675925 0.415291 0.739366 K\n0.824075 0.063441 0.239366 K\n0.175925 0.936559 0.760634 K\n0.324075 0.584709 0.260634 K\n0.750000 0.000000 0.750000 Na\n0.250000 0.000000 0.250000 Na\n0.250000 0.500000 0.750000 In\n0.750000 0.500000 0.250000 In\n0.398244 0.180732 0.782488 As\n0.601756 0.819268 0.217512 As\n0.101756 0.384244 0.282488 As\n0.898244 0.615756 0.717512 As\n",
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{
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"structure_string": "Co21 O40\n1.0\n-6.349164 6.349164 3.999646\n6.349164 -6.349164 3.999646\n6.349164 6.349164 -3.999646\nCo O\n21 40\ndirect\n0.075906 0.226939 0.553344 Co\n0.177358 0.526440 0.453430 Co\n0.073010 0.723928 0.546570 Co\n0.473560 0.926990 0.650918 Co\n0.970411 0.919707 0.645054 Co\n0.274581 0.327022 0.851922 Co\n0.870857 0.125086 0.749551 Co\n0.874914 0.624465 0.745771 Co\n0.674644 0.029589 0.949296 Co\n0.577341 0.725419 0.052441 Co\n0.773061 0.326404 0.848967 Co\n0.000000 0.000000 0.000000 Co\n0.475100 0.422659 0.148078 Co\n0.672978 0.524900 0.947559 Co\n0.080293 0.725347 0.050704 Co\n0.477438 0.924094 0.151033 Co\n0.375535 0.121306 0.250449 Co\n0.878694 0.129143 0.254229 Co\n0.274653 0.325356 0.354946 Co\n0.276072 0.822642 0.349082 Co\n0.673596 0.522562 0.446656 Co\n0.948433 0.279800 0.447168 O\n0.301114 0.456183 0.536411 O\n0.406174 0.772853 0.459864 O\n0.312989 0.946311 0.540136 O\n0.627557 0.902032 0.757993 O\n0.919772 0.764703 0.463589 O\n0.853259 0.998362 0.570479 O\n0.205862 0.174162 0.659914 O\n0.652150 0.401992 0.769096 O\n0.227147 0.687011 0.633322 O\n0.832632 0.501266 0.552832 O\n0.116946 0.347850 0.749841 O\n0.520289 0.566219 0.867458 O\n0.097968 0.855961 0.725525 O\n0.744406 0.678008 0.638169 O\n0.543817 0.080228 0.844931 O\n0.454052 0.794138 0.968300 O\n0.023904 0.078764 0.837915 O\n0.433781 0.301239 0.954070 O\n0.720200 0.167368 0.668634 O\n0.347168 0.479711 0.045930 O\n0.001638 0.572117 0.854897 O\n0.632896 0.883054 0.230904 O\n0.921236 0.759151 0.945140 O\n0.321992 0.960160 0.066397 O\n0.893763 0.255594 0.933603 O\n0.814011 0.976096 0.054860 O\n0.240849 0.185989 0.162085 O\n0.598008 0.367104 0.250159 O\n0.825838 0.485753 0.031700 O\n0.514247 0.545948 0.340086 O\n0.235297 0.698886 0.155069 O\n0.130436 0.372443 0.274475 O\n0.698761 0.652832 0.132542 O\n0.498734 0.051567 0.331366 O\n0.144039 0.869564 0.242007 O\n0.427883 0.282780 0.429521 O\n0.717220 0.146741 0.145103 O\n0.039840 0.106237 0.361831 O\n0.053689 0.593826 0.366678 O\n",
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"formula_full": "Co21 O40",
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{
"id": "mp-775876",
"created_at": "2022-09-04T14:48:18.348280Z",
"structure_string": "Na2 Li2 Mn2 P4 O14\n1.0\n6.635298 0.000000 0.000000\n0.759041 6.655362 0.000000\n0.540858 2.706413 6.483103\nNa Li Mn P O\n2 2 2 4 14\ndirect\n0.860924 0.269272 0.149449 Na\n0.156555 0.666292 0.886654 Na\n0.646067 0.658040 0.035795 Li\n0.110046 0.000972 0.485262 Li\n0.661221 0.130381 0.750758 Mn\n0.354967 0.909589 0.208133 Mn\n0.854602 0.776927 0.255004 P\n0.602845 0.660173 0.656279 P\n0.383466 0.352258 0.344662 P\n0.153286 0.219538 0.754045 P\n0.917509 0.613940 0.155838 O\n0.001130 0.085919 0.705471 O\n0.768575 0.638158 0.481660 O\n0.688068 0.802212 0.752063 O\n0.677923 0.938875 0.131354 O\n0.600720 0.425447 0.815489 O\n0.596248 0.258289 0.424325 O\n0.400587 0.761298 0.551384 O\n0.388254 0.585644 0.177794 O\n0.335481 0.059680 0.866423 O\n0.275171 0.203915 0.274151 O\n0.242462 0.382059 0.531682 O\n0.022512 0.903746 0.280970 O\n0.058090 0.364900 0.858381 O\n",
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"formula_full": "Na2 Li2 Mn2 P4 O14",
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{
"id": "mp-1186080",
"created_at": "2022-09-04T14:48:18.382331Z",
"structure_string": "Na3 Sn1\n1.0\n0.000000 3.835965 3.835965\n3.835965 0.000000 3.835965\n3.835965 3.835965 0.000000\nNa Sn\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sn\n",
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"volume": 112.88959201203451,
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"formula_full": "Na3 Sn1",
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{
"id": "mp-1111589",
"created_at": "2022-09-04T14:48:18.401111Z",
"structure_string": "K2 Tl1 As1 Br6\n1.0\n0.000000 5.764051 5.764051\n5.764051 0.000000 5.764051\n5.764051 5.764051 0.000000\nK Tl As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.768654 0.231346 0.231346 Br\n0.231346 0.231346 0.768654 Br\n0.231346 0.768654 0.768654 Br\n0.231346 0.768654 0.231346 Br\n0.768654 0.231346 0.768654 Br\n0.768654 0.768654 0.231346 Br\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:48:18.499550Z",
"structure_string": "Ca4 Pb4 I16\n1.0\n7.911144 0.000000 0.000000\n0.000000 9.355606 0.000000\n0.000000 0.610176 16.319888\nCa Pb I\n4 4 16\ndirect\n0.816698 0.686171 0.606680 Ca\n0.683302 0.686171 0.106680 Ca\n0.316698 0.313829 0.893320 Ca\n0.183302 0.313829 0.393320 Ca\n0.506244 0.856532 0.872302 Pb\n0.993756 0.856532 0.372302 Pb\n0.006244 0.143468 0.627698 Pb\n0.493756 0.143468 0.127698 Pb\n0.665793 0.940698 0.689167 I\n0.834207 0.940698 0.189167 I\n0.151586 0.824088 0.556289 I\n0.348414 0.824088 0.056289 I\n0.819761 0.680779 0.935943 I\n0.680239 0.680779 0.435943 I\n0.319703 0.593693 0.797927 I\n0.180297 0.593693 0.297927 I\n0.819703 0.406307 0.702073 I\n0.680297 0.406307 0.202073 I\n0.319761 0.319221 0.564057 I\n0.180239 0.319221 0.064057 I\n0.651586 0.175912 0.943711 I\n0.848414 0.175912 0.443711 I\n0.165793 0.059302 0.810833 I\n0.334207 0.059302 0.310833 I\n",
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"density": 4.151143594314514,
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{
"id": "mp-557656",
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"structure_string": "Rb4 Na4 Si8 O20\n1.0\n13.780821 0.000000 0.000000\n0.000000 4.943746 0.000000\n0.000000 0.137975 7.911999\nRb Na Si O\n4 4 8 20\ndirect\n0.802884 0.279939 0.784435 Rb\n0.697116 0.279939 0.284435 Rb\n0.302884 0.720061 0.715565 Rb\n0.197116 0.720061 0.215565 Rb\n0.092263 0.229800 0.961021 Na\n0.407737 0.229800 0.461021 Na\n0.907737 0.770200 0.038979 Na\n0.592263 0.770200 0.538979 Na\n0.545381 0.297244 0.789698 Si\n0.630671 0.792347 0.979323 Si\n0.130671 0.207653 0.520677 Si\n0.045381 0.702756 0.710302 Si\n0.369329 0.207653 0.020677 Si\n0.454619 0.702756 0.210302 Si\n0.954619 0.297244 0.289698 Si\n0.869329 0.792347 0.479323 Si\n0.927908 0.617566 0.332837 O\n0.065239 0.758411 0.904829 O\n0.572092 0.617566 0.832837 O\n0.111366 0.884999 0.574932 O\n0.565239 0.241589 0.595171 O\n0.072092 0.382434 0.667163 O\n0.571477 0.745581 0.162635 O\n0.928523 0.745581 0.662635 O\n0.742543 0.728243 0.999771 O\n0.888634 0.115001 0.425068 O\n0.071477 0.254419 0.337365 O\n0.427908 0.382434 0.167163 O\n0.428523 0.254419 0.837365 O\n0.611366 0.115001 0.925068 O\n0.257457 0.271757 0.000229 O\n0.434761 0.758411 0.404829 O\n0.757457 0.728243 0.499771 O\n0.934761 0.241589 0.095171 O\n0.388634 0.884999 0.074932 O\n0.242543 0.271757 0.500229 O\n",
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"formula_full": "Rb4 Na4 Si8 O20",
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{
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{
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"structure_string": "Sr2 Al4\n1.0\n-2.401093 3.951673 3.967124\n2.401093 -3.951673 3.967124\n2.401093 3.951673 -3.967124\nSr Al\n2 4\ndirect\n0.199928 0.449928 0.750000 Sr\n0.800072 0.550072 0.250000 Sr\n0.770628 0.838946 0.931682 Al\n0.229372 0.161054 0.068318 Al\n0.592736 0.161054 0.431682 Al\n0.407264 0.838946 0.568318 Al\n",
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{
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"structure_string": "In2 Rh3 S2\n1.0\n4.857784 -2.849997 0.000000\n4.857784 2.849997 0.000000\n3.185728 0.000000 4.644532\nIn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.715416 0.715416 0.715416 S\n0.284584 0.284584 0.284584 S\n",
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{
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"created_at": "2022-09-04T14:48:18.323382Z",
"structure_string": "V4 C2 N2\n1.0\n-2.069218 2.069218 4.167325\n2.069218 -2.069218 4.167325\n2.069218 2.069218 -4.167325\nV C N\n4 2 2\ndirect\n0.757636 0.757636 0.000000 V\n0.242364 0.242364 0.000000 V\n0.992364 0.492364 0.500000 V\n0.507636 0.007636 0.500000 V\n0.000000 0.000000 0.000000 C\n0.750000 0.250000 0.500000 C\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"C",
"N"
],
"chemical_system": "C-N-V",
"density": 5.951427368330455,
"density_atomic": 0.11208826038820213,
"volume": 71.372327238313,
"volume_molar": 5.372677512473787,
"formula_full": "V4 C2 N2",
"formula_reduced": "V2CN",
"formula_anonymous": "ABC2",
"energy": -77.82782592999999,
"energy_per_atom": -9.728478241249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.10582593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0243844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:06.709000Z",
"spacegroup": 141
},
{
"id": "mp-570420",
"created_at": "2022-09-04T14:48:18.324623Z",
"structure_string": "Nb8 Cr4 Se16\n1.0\n3.607522 -6.248412 0.000000\n3.607522 6.248412 0.000000\n0.000000 0.000000 12.482405\nNb Cr Se\n8 4 16\ndirect\n0.472396 0.527604 0.750000 Nb\n0.944792 0.472396 0.250000 Nb\n0.000000 0.000000 0.250000 Nb\n0.472396 0.944792 0.750000 Nb\n0.000000 0.000000 0.750000 Nb\n0.527604 0.472396 0.250000 Nb\n0.055208 0.527604 0.750000 Nb\n0.527604 0.055208 0.250000 Nb\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.834439 0.165561 0.878847 Se\n0.333333 0.666667 0.903762 Se\n0.668878 0.834439 0.121153 Se\n0.668878 0.834439 0.378847 Se\n0.331122 0.165561 0.878847 Se\n0.165561 0.331122 0.121153 Se\n0.165561 0.834439 0.121153 Se\n0.666667 0.333333 0.096238 Se\n0.165561 0.834439 0.378847 Se\n0.834439 0.165561 0.621153 Se\n0.834439 0.668878 0.621153 Se\n0.165561 0.331122 0.378847 Se\n0.834439 0.668878 0.878847 Se\n0.331122 0.165561 0.621153 Se\n0.333333 0.666667 0.596238 Se\n0.666667 0.333333 0.403762 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"Se"
],
"chemical_system": "Cr-Nb-Se",
"density": 6.534864510624543,
"density_atomic": 0.049756648574832356,
"volume": 562.7388661012593,
"volume_molar": 12.103188081373485,
"formula_full": "Nb8 Cr4 Se16",
"formula_reduced": "Nb2CrSe4",
"formula_anonymous": "AB2C4",
"energy": -198.82645807,
"energy_per_atom": -7.100944931071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.27445807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0057336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:50.715000Z",
"spacegroup": 194
}
]
}