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{
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{
"id": "mp-1225805",
"created_at": "2022-09-04T14:42:08.444905Z",
"structure_string": "Cu2 Se1\n1.0\n-1.995601 2.023496 3.207177\n1.995601 -2.023496 3.207177\n1.995601 2.023496 -3.207177\nCu Se\n2 1\ndirect\n0.318908 0.708323 0.610585 Cu\n0.902261 0.291677 0.610585 Cu\n0.974831 0.000000 0.974831 Se\n",
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{
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"structure_string": "Ca1 La1 Al4\n1.0\n0.000000 4.043829 4.043829\n4.043829 0.000000 4.043829\n4.043829 4.043829 0.000000\nCa La Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 La\n0.625046 0.625046 0.124861 Al\n0.625046 0.124861 0.625046 Al\n0.124861 0.625046 0.625046 Al\n0.625046 0.625046 0.625046 Al\n",
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"formula_full": "Ca1 La1 Al4",
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"spacegroup": 216
},
{
"id": "mp-1218925",
"created_at": "2022-09-04T14:40:13.276744Z",
"structure_string": "Sn1 Te4 Pb3\n1.0\n4.624875 0.000000 0.000000\n0.000000 4.624875 0.000000\n0.000000 0.000000 13.097551\nSn Te Pb\n1 4 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.248080 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.751920 Te\n0.500000 0.500000 0.500000 Te\n0.500000 0.500000 0.750210 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.249790 Pb\n",
"nsites": 8,
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"density": 7.413369092294139,
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"volume": 280.14965802068053,
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"formula_full": "Sn1 Te4 Pb3",
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},
{
"id": "mp-1213772",
"created_at": "2022-09-04T14:43:10.247881Z",
"structure_string": "Cs8 Tm4 Cl20 O4\n1.0\n8.105934 0.000000 0.000000\n0.000000 11.101747 0.000000\n0.000000 0.000000 14.499388\nCs Tm Cl O\n8 4 20 4\ndirect\n0.834937 0.492940 0.861233 Cs\n0.165063 0.507060 0.138767 Cs\n0.334937 0.507060 0.638767 Cs\n0.165063 0.992940 0.138767 Cs\n0.665063 0.492940 0.361233 Cs\n0.834937 0.007060 0.861233 Cs\n0.665063 0.007060 0.361233 Cs\n0.334937 0.992940 0.638767 Cs\n0.778712 0.750000 0.614093 Tm\n0.221288 0.250000 0.385907 Tm\n0.278712 0.250000 0.885907 Tm\n0.721288 0.750000 0.114093 Tm\n0.540472 0.750000 0.497380 Cl\n0.459528 0.250000 0.502620 Cl\n0.040472 0.250000 0.002620 Cl\n0.959528 0.750000 0.997380 Cl\n0.073838 0.750000 0.704147 Cl\n0.926162 0.250000 0.295853 Cl\n0.573838 0.250000 0.795853 Cl\n0.426162 0.750000 0.204147 Cl\n0.814151 0.519717 0.599057 Cl\n0.185849 0.480283 0.400943 Cl\n0.314151 0.480283 0.900943 Cl\n0.185849 0.019717 0.400943 Cl\n0.685849 0.519717 0.099057 Cl\n0.814151 0.980283 0.599057 Cl\n0.685849 0.980283 0.099057 Cl\n0.314151 0.019717 0.900943 Cl\n0.612599 0.750000 0.764731 Cl\n0.387401 0.250000 0.235269 Cl\n0.112599 0.250000 0.735269 Cl\n0.887401 0.750000 0.264731 Cl\n0.021749 0.750000 0.539973 O\n0.978251 0.250000 0.460027 O\n0.521749 0.250000 0.960027 O\n0.478251 0.750000 0.039973 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Cs8 Tm4 Cl20 O4",
"formula_reduced": "Cs2TmCl5O",
"formula_anonymous": "ABC2D5",
"energy": -145.74016179999998,
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},
{
"id": "mp-1211418",
"created_at": "2022-09-04T14:48:24.624924Z",
"structure_string": "Rb8 Pd12 Se8\n1.0\n9.622342 0.000000 0.000000\n4.811171 7.002488 0.000000\n4.811171 0.000000 12.257506\nRb Pd Se\n8 12 8\ndirect\n0.604091 0.244513 0.035486 Rb\n0.360423 0.755487 0.035486 Rb\n0.151396 0.244513 0.964514 Rb\n0.145909 0.255487 0.464514 Rb\n0.884090 0.755487 0.964514 Rb\n0.389577 0.744513 0.464514 Rb\n0.598604 0.255487 0.535486 Rb\n0.865910 0.744513 0.535486 Rb\n0.875000 0.250000 0.250000 Pd\n0.875000 0.750000 0.250000 Pd\n0.875000 0.250000 0.750000 Pd\n0.375000 0.750000 0.750000 Pd\n0.650217 0.140705 0.773488 Pd\n0.576295 0.859295 0.773488 Pd\n0.209078 0.140705 0.226512 Pd\n0.099783 0.359295 0.726512 Pd\n0.564410 0.859295 0.226512 Pd\n0.173705 0.640705 0.726512 Pd\n0.540922 0.359295 0.273488 Pd\n0.185590 0.640705 0.273488 Pd\n0.669323 0.544488 0.170074 Se\n0.160602 0.455512 0.170074 Se\n0.786188 0.544488 0.829926 Se\n0.080677 0.955512 0.329926 Se\n0.383886 0.455512 0.829926 Se\n0.589398 0.044488 0.329926 Se\n0.963812 0.955512 0.670074 Se\n0.366114 0.044488 0.670074 Se\n",
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"density": 5.212262593536913,
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"volume": 825.914853029384,
"volume_molar": 17.76348393113451,
"formula_full": "Rb8 Pd12 Se8",
"formula_reduced": "Rb2Pd3Se2",
"formula_anonymous": "A2B2C3",
"energy": -113.3537593,
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"updated_at": "2021-11-28T01:39:40.375000Z",
"spacegroup": 70
},
{
"id": "mp-1112413",
"created_at": "2022-09-04T14:39:22.261287Z",
"structure_string": "Rb2 Y1 Cu1 Br6\n1.0\n0.000000 5.500772 5.500772\n5.500772 0.000000 5.500772\n5.500772 5.500772 0.000000\nRb Y Cu Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.245190 0.245190 0.754810 Br\n0.245190 0.754810 0.754810 Br\n0.754810 0.754810 0.245190 Br\n0.245190 0.754810 0.245190 Br\n0.754810 0.245190 0.754810 Br\n0.754810 0.245190 0.245190 Br\n",
"nsites": 10,
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],
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"volume": 332.8901376683923,
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"formula_full": "Rb2 Y1 Cu1 Br6",
"formula_reduced": "Rb2YCuBr6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-1199378",
"created_at": "2022-09-04T14:42:20.144150Z",
"structure_string": "Rh4 N12 Cl24 O4\n1.0\n8.255442 0.000000 0.000000\n0.000000 13.901153 0.000000\n0.000000 0.000000 14.848663\nRh N Cl O\n4 12 24 4\ndirect\n0.250000 0.347516 0.508234 Rh\n0.250000 0.847516 0.991766 Rh\n0.750000 0.652484 0.491766 Rh\n0.750000 0.152484 0.008234 Rh\n0.250000 0.397076 0.002263 N\n0.250000 0.897076 0.497737 N\n0.750000 0.602924 0.997737 N\n0.750000 0.102924 0.502263 N\n0.250000 0.182641 0.209206 N\n0.250000 0.682641 0.290794 N\n0.750000 0.817359 0.790794 N\n0.750000 0.317359 0.709206 N\n0.250000 0.568158 0.752617 N\n0.250000 0.068158 0.747383 N\n0.750000 0.431842 0.247383 N\n0.750000 0.931842 0.252617 N\n0.250000 0.362559 0.899124 Cl\n0.250000 0.862559 0.600876 Cl\n0.750000 0.637441 0.100876 Cl\n0.750000 0.137441 0.399124 Cl\n0.250000 0.107141 0.290662 Cl\n0.250000 0.607141 0.209338 Cl\n0.750000 0.892859 0.709338 Cl\n0.750000 0.392859 0.790662 Cl\n0.472343 0.374521 0.584693 Cl\n0.027657 0.874521 0.915307 Cl\n0.972343 0.625479 0.415307 Cl\n0.527657 0.125479 0.084693 Cl\n0.527657 0.625479 0.415307 Cl\n0.972343 0.125479 0.084693 Cl\n0.027657 0.374521 0.584693 Cl\n0.472343 0.874521 0.915307 Cl\n0.420444 0.128635 0.715780 Cl\n0.079556 0.628635 0.784220 Cl\n0.920444 0.871365 0.284220 Cl\n0.579556 0.371365 0.215780 Cl\n0.579556 0.871365 0.284220 Cl\n0.920444 0.371365 0.215780 Cl\n0.079556 0.128635 0.715780 Cl\n0.420444 0.628635 0.784220 Cl\n0.250000 0.306619 0.400945 O\n0.250000 0.806619 0.099055 O\n0.750000 0.693381 0.599055 O\n0.750000 0.193381 0.900945 O\n",
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{
"id": "mp-1218268",
"created_at": "2022-09-04T14:43:23.978507Z",
"structure_string": "Sr1 Cu1 Si1\n1.0\n2.070197 -3.585686 0.000000\n2.070197 3.585686 0.000000\n0.000000 0.000000 4.664602\nSr Cu Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Si\n",
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"formula_full": "Sr1 Cu1 Si1",
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{
"id": "mp-1215775",
"created_at": "2022-09-04T14:45:14.712791Z",
"structure_string": "Zn6 In2 Cu2 S10\n1.0\n0.000513 0.000197 -6.365075\n-5.819507 3.358287 0.000366\n1.941534 10.077812 -0.000467\nZn In Cu S\n6 2 2 10\ndirect\n0.493339 0.131304 0.401383 Zn\n0.500309 0.535625 0.599082 Zn\n0.505846 0.932572 0.798140 Zn\n0.998180 0.663515 0.002615 Zn\n0.001364 0.067095 0.204928 Zn\n0.999048 0.870738 0.592723 Zn\n0.499858 0.734097 0.200830 In\n0.998308 0.271362 0.799959 In\n0.499297 0.333106 0.000247 Cu\n0.000154 0.463074 0.399866 Cu\n0.135271 0.335646 0.009264 S\n0.106962 0.730768 0.201745 S\n0.125207 0.135745 0.400433 S\n0.128969 0.543510 0.588905 S\n0.131032 0.919320 0.799608 S\n0.606431 0.267077 0.802205 S\n0.628957 0.660889 0.991015 S\n0.629406 0.084897 0.198130 S\n0.635004 0.454243 0.408681 S\n0.627058 0.865416 0.600241 S\n",
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{
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"structure_string": "In1 Ga1 As2\n1.0\n-2.987527 -2.987527 0.000000\n0.000000 0.000000 -5.962148\n2.987527 -2.987527 0.000000\nIn Ga As\n1 1 2\ndirect\n0.000000 0.250000 0.500000 In\n0.500000 0.750000 0.000000 Ga\n0.000000 0.981525 0.000000 As\n0.500000 0.518475 0.500000 As\n",
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{
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"structure_string": "La6 Cd2\n1.0\n3.647621 -6.317865 0.000000\n3.647621 6.317865 0.000000\n0.000000 0.000000 5.675006\nLa Cd\n6 2\ndirect\n0.176011 0.352022 0.250000 La\n0.647978 0.823989 0.250000 La\n0.176011 0.823989 0.250000 La\n0.823989 0.647978 0.750000 La\n0.352022 0.176011 0.750000 La\n0.823989 0.176011 0.750000 La\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
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{
"id": "mp-1218972",
"created_at": "2022-09-04T14:39:29.019345Z",
"structure_string": "Sn3 Sb1\n1.0\n1.593665 -4.236811 0.000000\n1.593665 4.236811 0.000000\n0.000000 0.000000 8.530086\nSn Sb\n3 1\ndirect\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.748906 Sn\n0.500000 0.000000 0.251094 Sn\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Sb"
],
"chemical_system": "Sb-Sn",
"density": 6.889021008595952,
"density_atomic": 0.03472485653744493,
"volume": 115.19126063736712,
"volume_molar": 17.342449647001807,
"formula_full": "Sn3 Sb1",
"formula_reduced": "Sn3Sb",
"formula_anonymous": "AB3",
"energy": -16.19694648,
"energy_per_atom": -4.04923662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.00494648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0120264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.669000Z",
"spacegroup": 21
}
]
}