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{
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{
"id": "mp-1094178",
"created_at": "2022-09-04T14:39:27.649749Z",
"structure_string": "La5 Mg1\n1.0\n1.897778 6.524662 0.000000\n-1.897778 6.524662 0.000000\n0.000000 2.668893 8.474449\nLa Mg\n5 1\ndirect\n0.005295 0.005295 0.036866 La\n0.314391 0.314391 0.332677 La\n0.951263 0.951263 0.573651 La\n0.662829 0.662829 0.683997 La\n0.285270 0.285270 0.934299 La\n0.614285 0.614285 0.271844 Mg\n",
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{
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"spacegroup": 3
},
{
"id": "mp-567788",
"created_at": "2022-09-04T14:46:25.853820Z",
"structure_string": "Sr56 Mn4 Sb44\n1.0\n-8.829961 8.829961 11.664632\n8.829961 -8.829961 11.664632\n8.829961 8.829961 -11.664632\nSr Mn Sb\n56 4 44\ndirect\n0.350840 0.687795 0.975232 Sr\n0.937795 0.100840 0.475232 Sr\n0.775448 0.496559 0.366632 Sr\n0.125000 0.519093 0.894093 Sr\n0.625000 0.230907 0.105907 Sr\n0.712563 0.375608 0.024768 Sr\n0.003441 0.724552 0.633368 Sr\n0.850840 0.875608 0.663045 Sr\n0.125608 0.600840 0.163045 Sr\n0.497272 0.144290 0.396244 Sr\n0.894290 0.998047 0.147019 Sr\n0.355710 0.002728 0.603756 Sr\n0.974552 0.753441 0.133368 Sr\n0.037437 0.874392 0.475232 Sr\n0.537437 0.062205 0.163045 Sr\n0.474552 0.341183 0.221111 Sr\n0.398972 0.751953 0.396244 Sr\n0.394290 0.247272 0.896244 Sr\n0.899160 0.374392 0.836955 Sr\n0.351028 0.498047 0.103756 Sr\n0.480907 0.375000 0.605907 Sr\n0.437795 0.962563 0.836955 Sr\n0.629927 0.996559 0.721111 Sr\n0.752728 0.648972 0.147019 Sr\n0.312205 0.287437 0.663045 Sr\n0.124392 0.787437 0.975232 Sr\n0.246559 0.379927 0.221111 Sr\n0.501953 0.605710 0.852981 Sr\n0.812205 0.149160 0.024768 Sr\n0.769093 0.875000 0.394093 Sr\n0.658817 0.879927 0.133368 Sr\n0.158817 0.025448 0.778889 Sr\n0.997272 0.601028 0.352981 Sr\n0.591183 0.224552 0.721111 Sr\n0.851028 0.747272 0.852981 Sr\n0.620073 0.841183 0.866632 Sr\n0.625608 0.462563 0.524768 Sr\n0.269093 0.875000 0.894093 Sr\n0.275448 0.908817 0.278889 Sr\n0.746559 0.525448 0.866632 Sr\n0.898972 0.502728 0.647019 Sr\n0.125000 0.019093 0.394093 Sr\n0.248047 0.644290 0.647019 Sr\n0.748047 0.101028 0.603756 Sr\n0.980907 0.375000 0.105907 Sr\n0.001953 0.148972 0.896244 Sr\n0.212563 0.187795 0.336955 Sr\n0.625000 0.730907 0.605907 Sr\n0.855710 0.251953 0.352981 Sr\n0.120073 0.253441 0.778889 Sr\n0.503441 0.870073 0.278889 Sr\n0.129927 0.408817 0.633368 Sr\n0.624392 0.649160 0.336955 Sr\n0.252728 0.105710 0.103756 Sr\n0.091183 0.370073 0.366632 Sr\n0.399160 0.562205 0.524768 Sr\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.897063 0.541223 0.094267 Sb\n0.446737 0.808563 0.631862 Sb\n0.852937 0.708777 0.405733 Sb\n0.691437 0.053263 0.368138 Sb\n0.552796 0.147063 0.855839 Sb\n0.558563 0.426701 0.861826 Sb\n0.882678 0.882678 0.265355 Sb\n0.803043 0.208777 0.855839 Sb\n0.500000 0.000000 0.500000 Sb\n0.676701 0.308563 0.361826 Sb\n0.073299 0.941437 0.138174 Sb\n0.291223 0.696957 0.144161 Sb\n0.573299 0.435125 0.131862 Sb\n0.197204 0.102937 0.644161 Sb\n0.750000 0.750000 0.000000 Sb\n0.117322 0.382678 0.000000 Sb\n0.064875 0.926701 0.868138 Sb\n0.176701 0.814875 0.368138 Sb\n0.803263 0.935125 0.861826 Sb\n0.458777 0.553043 0.355839 Sb\n0.191437 0.823299 0.638174 Sb\n0.946957 0.041223 0.644161 Sb\n0.250000 0.250000 0.000000 Sb\n0.058563 0.196737 0.131862 Sb\n0.132678 0.632678 0.765355 Sb\n0.185125 0.553263 0.361826 Sb\n0.958777 0.602937 0.905733 Sb\n0.564875 0.696737 0.138174 Sb\n0.303043 0.447204 0.594267 Sb\n0.867322 0.367322 0.234645 Sb\n0.617322 0.617322 0.734645 Sb\n0.352937 0.947204 0.144161 Sb\n0.367322 0.132678 0.500000 Sb\n0.397063 0.302796 0.355839 Sb\n0.303263 0.441437 0.868138 Sb\n0.697204 0.053043 0.094267 Sb\n0.446957 0.802796 0.905733 Sb\n0.632678 0.867322 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.382678 0.117322 0.000000 Sb\n0.946737 0.314875 0.638174 Sb\n0.052796 0.196957 0.405733 Sb\n0.685125 0.323299 0.631862 Sb\n0.791223 0.647063 0.594267 Sb\n",
"nsites": 104,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Sb-Sr",
"density": 4.785461952203294,
"density_atomic": 0.028588063303733077,
"volume": 3637.8819682555936,
"volume_molar": 21.065228154904844,
"formula_full": "Sr56 Mn4 Sb44",
"formula_reduced": "Sr14MnSb11",
"formula_anonymous": "AB11C14",
"energy": -424.54173495,
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"updated_at": "2021-11-28T01:37:41.544000Z",
"spacegroup": 142
},
{
"id": "mp-1038937",
"created_at": "2022-09-04T14:47:07.703912Z",
"structure_string": "Ca4 Mg2\n1.0\n3.186033 -5.518370 0.000000\n3.186033 5.518370 0.000000\n0.000000 0.000000 5.968720\nCa Mg\n4 2\ndirect\n0.000000 0.653132 0.500000 Ca\n0.653132 0.000000 0.500000 Ca\n0.346868 0.346868 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.000000 Mg\n0.333333 0.666667 0.000000 Mg\n",
"nsites": 6,
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"density": 1.652954825119741,
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"formula_full": "Ca4 Mg2",
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{
"id": "mp-1030327",
"created_at": "2022-09-04T14:41:16.201042Z",
"structure_string": "Te6 Mo3 W1 Se2\n1.0\n1.748384 -3.028289 0.000000\n1.748384 3.028289 0.000000\n0.000000 0.000000 39.640732\nTe Mo W Se\n6 3 1 2\ndirect\n0.333333 0.666667 0.328078 Te\n0.666667 0.333333 0.047642 Te\n0.666667 0.333333 0.423391 Te\n0.666667 0.333333 0.140206 Te\n0.666667 0.333333 0.515942 Te\n0.333333 0.666667 0.235521 Te\n0.333333 0.666667 0.093903 Mo\n0.333333 0.666667 0.469686 Mo\n0.666667 0.333333 0.281801 Mo\n0.666667 0.333333 0.657539 W\n0.333333 0.666667 0.698472 Se\n0.333333 0.666667 0.616568 Se\n",
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"formula_full": "Te6 Mo3 W1 Se2",
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"updated_at": "2021-11-28T01:35:20.160000Z",
"spacegroup": 156
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{
"id": "mp-976076",
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"structure_string": "Na1 Ac2 Sn1\n1.0\n0.000000 4.120521 4.120521\n4.120521 0.000000 4.120521\n4.120521 4.120521 0.000000\nNa Ac Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Na1 Ac2 Sn1",
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{
"id": "mp-30426",
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"structure_string": "Ba2 Cd2 Bi4\n1.0\n-2.386245 2.386245 12.287753\n2.386245 -2.386245 12.287753\n2.386245 2.386245 -12.287753\nBa Cd Bi\n2 2 4\ndirect\n0.884326 0.884326 0.000000 Ba\n0.115674 0.115674 0.000000 Ba\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.000000 0.500000 Bi\n0.670863 0.670863 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.329137 0.329137 0.000000 Bi\n",
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{
"id": "mp-1029284",
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"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.748511 -3.028509 0.000000\n1.748511 3.028509 0.000000\n0.000000 0.000000 39.640708\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328337 Te\n0.333333 0.666667 0.047671 Te\n0.333333 0.666667 0.423420 Te\n0.333333 0.666667 0.140179 Te\n0.333333 0.666667 0.515917 Te\n0.000000 0.000000 0.235263 Te\n0.000000 0.000000 0.093903 Mo\n0.000000 0.000000 0.469683 Mo\n0.333333 0.666667 0.281797 W\n0.333333 0.666667 0.657540 W\n0.000000 0.000000 0.698467 Se\n0.000000 0.000000 0.616572 Se\n",
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"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "mp-1030614",
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"structure_string": "Te6 Mo3 W1 Se2\n1.0\n1.749597 -3.030391 0.000000\n1.749597 3.030391 0.000000\n0.000000 0.000000 39.592516\nTe Mo W Se\n6 3 1 2\ndirect\n0.000000 0.000000 0.328074 Te\n0.000000 0.000000 0.703822 Te\n0.333333 0.666667 0.423088 Te\n0.333333 0.666667 0.516235 Te\n0.000000 0.000000 0.235495 Te\n0.000000 0.000000 0.611245 Te\n0.000000 0.000000 0.093918 Mo\n0.333333 0.666667 0.281772 Mo\n0.333333 0.666667 0.657550 Mo\n0.000000 0.000000 0.469659 W\n0.333333 0.666667 0.053056 Se\n0.333333 0.666667 0.134833 Se\n",
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{
"id": "mp-15503",
"created_at": "2022-09-04T14:40:17.773366Z",
"structure_string": "Ba32 Ti8 As32\n1.0\n13.606511 0.000000 0.000000\n0.000000 13.606511 0.000000\n0.000000 0.000000 13.606511\nBa Ti As\n32 8 32\ndirect\n0.148357 0.148357 0.148357 Ba\n0.351643 0.648357 0.351643 Ba\n0.648357 0.351643 0.351643 Ba\n0.351643 0.351643 0.648357 Ba\n0.148357 0.851643 0.851643 Ba\n0.851643 0.851643 0.148357 Ba\n0.851643 0.148357 0.851643 Ba\n0.648357 0.648357 0.648357 Ba\n0.907289 0.863572 0.648235 Ba\n0.907289 0.136428 0.351765 Ba\n0.863572 0.648235 0.907289 Ba\n0.136428 0.648235 0.092711 Ba\n0.648235 0.907289 0.863572 Ba\n0.351765 0.092711 0.863572 Ba\n0.592711 0.851765 0.363572 Ba\n0.592711 0.148235 0.636428 Ba\n0.407289 0.851765 0.636428 Ba\n0.148235 0.636428 0.592711 Ba\n0.636428 0.407289 0.851765 Ba\n0.636428 0.592711 0.148235 Ba\n0.851765 0.363572 0.592711 Ba\n0.363572 0.592711 0.851765 Ba\n0.851765 0.636428 0.407289 Ba\n0.148235 0.363572 0.407289 Ba\n0.363572 0.407289 0.148235 Ba\n0.351765 0.907289 0.136428 Ba\n0.648235 0.092711 0.136428 Ba\n0.863572 0.351765 0.092711 Ba\n0.136428 0.351765 0.907289 Ba\n0.092711 0.136428 0.648235 Ba\n0.092711 0.863572 0.351765 Ba\n0.407289 0.148235 0.363572 Ba\n0.000000 0.000000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.500000 0.750000 0.000000 Ti\n0.500000 0.250000 0.000000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.604780 0.851356 0.111519 As\n0.648644 0.104780 0.388481 As\n0.895220 0.611519 0.648644 As\n0.104780 0.611519 0.351356 As\n0.611519 0.648644 0.895220 As\n0.388481 0.351356 0.895220 As\n0.851356 0.888481 0.395220 As\n0.851356 0.111519 0.604780 As\n0.148644 0.888481 0.604780 As\n0.394193 0.394193 0.394193 As\n0.604780 0.148644 0.888481 As\n0.648644 0.895220 0.611519 As\n0.888481 0.395220 0.851356 As\n0.395220 0.851356 0.888481 As\n0.888481 0.604780 0.148644 As\n0.111519 0.395220 0.148644 As\n0.395220 0.148644 0.111519 As\n0.388481 0.648644 0.104780 As\n0.611519 0.351356 0.104780 As\n0.895220 0.388481 0.351356 As\n0.104780 0.388481 0.648644 As\n0.351356 0.104780 0.611519 As\n0.351356 0.895220 0.388481 As\n0.148644 0.111519 0.395220 As\n0.105807 0.894193 0.105807 As\n0.105807 0.105807 0.894193 As\n0.894193 0.105807 0.105807 As\n0.605807 0.605807 0.394193 As\n0.394193 0.605807 0.605807 As\n0.605807 0.394193 0.605807 As\n0.894193 0.894193 0.894193 As\n0.111519 0.604780 0.851356 As\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "As-Ba-Ti",
"density": 4.729596445482625,
"density_atomic": 0.02858197040064542,
"volume": 2519.070553595358,
"volume_molar": 21.069718691836623,
"formula_full": "Ba32 Ti8 As32",
"formula_reduced": "Ba4TiAs4",
"formula_anonymous": "AB4C4",
"energy": -353.35429129,
"energy_per_atom": -4.9076984901388885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.35429129,
"band_gap": 1.0497999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.603000Z",
"spacegroup": 218
},
{
"id": "mp-1211648",
"created_at": "2022-09-04T14:45:15.259914Z",
"structure_string": "K4 Ca4 Br12\n1.0\n7.782218 0.000000 0.000000\n0.000000 8.060593 0.000000\n0.000000 0.000000 11.155115\nK Ca Br\n4 4 12\ndirect\n0.016595 0.436278 0.250000 K\n0.983405 0.563722 0.750000 K\n0.516595 0.063722 0.750000 K\n0.483405 0.936278 0.250000 K\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.304660 0.198430 0.051200 Br\n0.695340 0.801570 0.948800 Br\n0.804660 0.301570 0.948800 Br\n0.695340 0.801570 0.551200 Br\n0.195340 0.698430 0.051200 Br\n0.304660 0.198430 0.448800 Br\n0.195340 0.698430 0.448800 Br\n0.804660 0.301570 0.551200 Br\n0.600552 0.532515 0.250000 Br\n0.399448 0.467485 0.750000 Br\n0.100552 0.967485 0.750000 Br\n0.899448 0.032515 0.250000 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Br-Ca-K",
"density": 3.026935987851117,
"density_atomic": 0.028581535598277683,
"volume": 699.7524654065542,
"volume_molar": 21.070039219176497,
"formula_full": "K4 Ca4 Br12",
"formula_reduced": "KCaBr3",
"formula_anonymous": "ABC3",
"energy": -77.57186482,
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"band_gap": 4.6027,
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"updated_at": "2021-11-28T01:37:05.963000Z",
"spacegroup": 62
},
{
"id": "mp-638729",
"created_at": "2022-09-04T14:46:03.221301Z",
"structure_string": "Cs2 Zr1 Cl6\n1.0\n0.000000 5.399792 5.399792\n5.399792 0.000000 5.399792\n5.399792 5.399792 0.000000\nCs Zr Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Zr\n0.230890 0.769110 0.769110 Cl\n0.230890 0.769110 0.230890 Cl\n0.769110 0.230890 0.769110 Cl\n0.769110 0.230890 0.230890 Cl\n0.769110 0.769110 0.230890 Cl\n0.230890 0.230890 0.769110 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Cs-Zr",
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"volume": 314.89160972173556,
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"formula_full": "Cs2 Zr1 Cl6",
"formula_reduced": "Cs2ZrCl6",
"formula_anonymous": "AB2C6",
"energy": -42.98462803,
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"updated_at": "2021-11-28T01:37:20.167000Z",
"spacegroup": 225
}
]
}