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{
"id": "mp-865158",
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{
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"structure_string": "In2 Fe22 O32\n1.0\n6.136621 -8.536577 0.000000\n6.136621 8.536577 0.000000\n0.000000 0.000000 6.109170\nIn Fe O\n2 22 32\ndirect\n0.813106 0.186894 0.750000 In\n0.186894 0.813106 0.250000 In\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.312541 0.187372 0.250000 Fe\n0.812628 0.687459 0.250000 Fe\n0.251904 0.001454 0.750000 Fe\n0.998546 0.748096 0.750000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.314129 0.685871 0.750000 Fe\n0.505453 0.747577 0.250000 Fe\n0.252423 0.494547 0.250000 Fe\n0.748096 0.998546 0.250000 Fe\n0.001454 0.251904 0.250000 Fe\n0.187372 0.312541 0.750000 Fe\n0.687459 0.812628 0.750000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.747577 0.505453 0.750000 Fe\n0.494547 0.252423 0.750000 Fe\n0.685871 0.314129 0.250000 Fe\n0.884870 0.115130 0.482685 O\n0.884870 0.115130 0.017315 O\n0.118453 0.114858 0.250000 O\n0.885142 0.881547 0.250000 O\n0.114858 0.118453 0.750000 O\n0.881547 0.885142 0.750000 O\n0.115130 0.884870 0.517315 O\n0.115130 0.884870 0.982685 O\n0.381128 0.125945 0.508952 O\n0.874055 0.618872 0.991048 O\n0.874055 0.618872 0.508952 O\n0.381128 0.125945 0.991048 O\n0.603870 0.122982 0.750000 O\n0.375989 0.879119 0.750000 O\n0.120881 0.624011 0.750000 O\n0.877018 0.396130 0.750000 O\n0.396130 0.877018 0.250000 O\n0.624011 0.120881 0.250000 O\n0.122982 0.603870 0.250000 O\n0.879119 0.375989 0.250000 O\n0.618872 0.874055 0.008952 O\n0.125945 0.381128 0.008952 O\n0.618872 0.874055 0.491048 O\n0.125945 0.381128 0.491048 O\n0.378582 0.621418 0.479875 O\n0.378582 0.621418 0.020125 O\n0.371935 0.380347 0.250000 O\n0.619653 0.628065 0.250000 O\n0.628065 0.619653 0.750000 O\n0.380347 0.371935 0.750000 O\n0.621418 0.378582 0.520125 O\n0.621418 0.378582 0.979875 O\n",
"nsites": 56,
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"density": 5.111350244645392,
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"volume": 640.0667542022344,
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"formula_full": "In2 Fe22 O32",
"formula_reduced": "InFe11O16",
"formula_anonymous": "AB11C16",
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"updated_at": "2021-11-28T01:36:11.202000Z",
"spacegroup": 63
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{
"id": "mp-10844",
"created_at": "2022-09-04T14:43:10.438653Z",
"structure_string": "Te8 Ir4\n1.0\n6.542625 0.000000 0.000000\n0.000000 6.542625 0.000000\n0.000000 0.000000 6.542625\nTe Ir\n8 4\ndirect\n0.367014 0.132986 0.867014 Te\n0.132986 0.867014 0.367014 Te\n0.867014 0.367014 0.132986 Te\n0.632986 0.632986 0.632986 Te\n0.367014 0.367014 0.367014 Te\n0.132986 0.632986 0.867014 Te\n0.867014 0.132986 0.632986 Te\n0.632986 0.867014 0.132986 Te\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 12,
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"elements": [
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"density": 10.611224034425742,
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"volume": 280.0632255621504,
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"formula_full": "Te8 Ir4",
"formula_reduced": "Te2Ir",
"formula_anonymous": "AB2",
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"spacegroup": 205
},
{
"id": "mp-5820",
"created_at": "2022-09-04T14:43:11.577394Z",
"structure_string": "Ce1 Co2 P2\n1.0\n-1.944697 1.944697 4.763657\n1.944697 -1.944697 4.763657\n1.944697 1.944697 -4.763657\nCe Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.628555 0.628555 0.000000 P\n0.371445 0.371445 0.000000 P\n",
"nsites": 5,
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"density": 7.372242014712393,
"density_atomic": 0.06938500778130827,
"volume": 72.06167672070158,
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"formula_full": "Ce1 Co2 P2",
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"updated_at": "2021-11-28T01:36:04.391000Z",
"spacegroup": 139
},
{
"id": "mp-1184019",
"created_at": "2022-09-04T14:43:11.644658Z",
"structure_string": "Cs1 Yb3\n1.0\n-2.975678 2.975678 5.830868\n2.975678 -2.975678 5.830868\n2.975678 2.975678 -5.830868\nCs Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n",
"nsites": 4,
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"density": 5.242622375708762,
"density_atomic": 0.01936845245347657,
"volume": 206.5214043098221,
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"formula_full": "Cs1 Yb3",
"formula_reduced": "CsYb3",
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"energy": -4.56206119,
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},
{
"id": "mp-1074345",
"created_at": "2022-09-04T14:43:11.658434Z",
"structure_string": "Mg8 Si6\n1.0\n5.014574 0.000000 0.000000\n-1.925353 6.997914 0.000000\n-1.002669 -1.331287 7.590068\nMg Si\n8 6\ndirect\n0.298035 0.246053 0.599202 Mg\n0.038208 0.913830 0.887252 Mg\n0.231572 0.339012 0.988204 Mg\n0.848662 0.594659 0.105168 Mg\n0.474667 0.831211 0.199095 Mg\n0.899852 0.469490 0.705387 Mg\n0.137217 0.812883 0.505724 Mg\n0.650512 0.256236 0.302142 Mg\n0.615576 0.139658 0.897069 Si\n0.745697 0.059826 0.608387 Si\n0.443884 0.680375 0.835886 Si\n0.215661 0.460646 0.322817 Si\n0.056473 0.021018 0.244400 Si\n0.594016 0.674992 0.549277 Si\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.26282608020775,
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"volume": 266.3473083995639,
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"formula_full": "Mg8 Si6",
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"formula_anonymous": "A3B4",
"energy": -43.7644662,
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"spacegroup": 1
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{
"id": "mp-1208675",
"created_at": "2022-09-04T14:43:11.754505Z",
"structure_string": "Sr1 Al4 Si2 N8 O1\n1.0\n-2.608740 4.246157 5.114085\n2.608740 -4.246157 5.114085\n2.608740 4.246157 -5.114085\nSr Al Si N O\n1 4 2 8 1\ndirect\n0.500000 0.224761 0.724761 Sr\n0.639852 0.412595 0.391050 Al\n0.360148 0.751198 0.772743 Al\n0.978455 0.751198 0.391050 Al\n0.021545 0.412595 0.772743 Al\n0.158287 0.239974 0.081687 Si\n0.841713 0.923400 0.081687 Si\n0.616965 0.704670 0.761079 N\n0.383035 0.144113 0.087705 N\n0.056408 0.144113 0.761079 N\n0.943592 0.704670 0.087705 N\n0.271447 0.539832 0.811280 N\n0.728553 0.539832 0.268385 N\n0.189268 0.595870 0.406602 N\n0.810732 0.217334 0.406602 N\n0.000000 0.026542 0.026542 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-N-O-Si-Sr",
"density": 2.783012454755402,
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"formula_full": "Sr1 Al4 Si2 N8 O1",
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{
"id": "mp-662815",
"created_at": "2022-09-04T14:43:11.760077Z",
"structure_string": "Mn6 Ga12 S24\n1.0\n6.444419 0.000000 0.000000\n-2.329573 12.176838 0.000000\n-2.053081 -6.088405 11.376931\nMn Ga S\n6 12 24\ndirect\n0.463597 0.216415 0.433999 Mn\n0.119791 0.869389 0.740000 Mn\n0.536403 0.783585 0.566001 Mn\n0.705329 0.956889 0.912443 Mn\n0.294671 0.043111 0.087557 Mn\n0.880209 0.130611 0.260000 Mn\n0.293428 0.671963 0.919357 Ga\n0.453880 0.833127 0.252181 Ga\n0.300874 0.417519 0.250820 Ga\n0.706572 0.328037 0.080643 Ga\n0.034144 0.887255 0.402468 Ga\n0.129437 0.246067 0.918467 Ga\n0.965856 0.112745 0.597532 Ga\n0.872426 0.518240 0.402289 Ga\n0.127574 0.481760 0.597711 Ga\n0.546120 0.166873 0.747819 Ga\n0.699126 0.582481 0.749180 Ga\n0.870563 0.753933 0.081533 Ga\n0.746673 0.743425 0.237414 S\n0.253327 0.256575 0.762586 S\n0.426632 0.414045 0.603215 S\n0.670931 0.150193 0.088203 S\n0.596104 0.591030 0.918165 S\n0.079638 0.059969 0.910521 S\n0.010684 0.508027 0.764342 S\n0.256106 0.238607 0.263779 S\n0.824852 0.325679 0.918081 S\n0.989316 0.491973 0.235658 S\n0.917053 0.911749 0.569064 S\n0.920362 0.940031 0.089479 S\n0.082947 0.088251 0.430936 S\n0.403896 0.408970 0.081835 S\n0.329069 0.849807 0.911797 S\n0.845436 0.345334 0.433138 S\n0.573368 0.585955 0.396785 S\n0.496520 0.975165 0.736200 S\n0.324697 0.810494 0.397006 S\n0.503480 0.024835 0.263800 S\n0.743894 0.761393 0.736221 S\n0.154564 0.654666 0.566862 S\n0.175148 0.674321 0.081919 S\n0.675303 0.189506 0.602994 S\n",
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"volume": 892.7778808307614,
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"formula_full": "Mn6 Ga12 S24",
"formula_reduced": "Mn(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -229.22543553,
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{
"id": "mp-1246994",
"created_at": "2022-09-04T14:43:11.890676Z",
"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.437443 0.051589 0.022070\n0.051589 7.437443 0.022070\n0.036920 0.036920 10.536334\nZr Cr Ag S\n4 4 4 16\ndirect\n0.001529 0.239409 0.622984 Zr\n0.739409 0.001529 0.372984 Zr\n0.501529 0.739409 0.122984 Zr\n0.239409 0.501529 0.872984 Zr\n0.003012 0.749455 0.624042 Cr\n0.749455 0.503012 0.874042 Cr\n0.249455 0.003012 0.374042 Cr\n0.503012 0.249455 0.124042 Cr\n0.011792 0.996329 0.004412 Ag\n0.511792 0.496329 0.504412 Ag\n0.496329 0.011792 0.754412 Ag\n0.996329 0.511792 0.254412 Ag\n0.005034 0.226259 0.380593 S\n0.772043 0.986446 0.617761 S\n0.013348 0.778522 0.392975 S\n0.732419 0.484401 0.107233 S\n0.486446 0.772043 0.367761 S\n0.278522 0.013348 0.142975 S\n0.484401 0.232419 0.357233 S\n0.726259 0.005034 0.130593 S\n0.505034 0.726259 0.880593 S\n0.272043 0.486446 0.117761 S\n0.513348 0.278522 0.892975 S\n0.232419 0.984401 0.607233 S\n0.986446 0.272043 0.867761 S\n0.778522 0.513348 0.642975 S\n0.984401 0.732419 0.857233 S\n0.226259 0.505034 0.630593 S\n",
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"formula_full": "Zr4 Cr4 Ag4 S16",
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{
"id": "mp-1221623",
"created_at": "2022-09-04T14:43:09.935166Z",
"structure_string": "Mn3 Si6 Pd9\n1.0\n3.505084 0.000000 0.000000\n0.000000 6.531763 0.000000\n0.000000 0.068283 11.306192\nMn Si Pd\n3 6 9\ndirect\n0.500000 0.898768 0.508060 Mn\n0.500000 0.403353 0.994645 Mn\n0.500000 0.794450 0.799288 Mn\n0.000000 0.001511 0.671946 Si\n0.000000 0.506093 0.171444 Si\n0.000000 0.497019 0.830336 Si\n0.000000 0.003154 0.327041 Si\n0.500000 0.995080 0.000208 Si\n0.500000 0.489832 0.501126 Si\n0.500000 0.306827 0.301528 Pd\n0.500000 0.303328 0.699036 Pd\n0.500000 0.802890 0.196840 Pd\n0.000000 0.729806 0.997818 Pd\n0.000000 0.221716 0.497922 Pd\n0.000000 0.637115 0.628383 Pd\n0.000000 0.142289 0.127798 Pd\n0.000000 0.127308 0.872522 Pd\n0.000000 0.639660 0.374058 Pd\n",
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"elements": [
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"density": 8.282590189435162,
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"volume": 258.8482331974109,
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"formula_full": "Mn3 Si6 Pd9",
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{
"id": "mp-31103",
"created_at": "2022-09-04T14:43:09.936617Z",
"structure_string": "Ni6 Te4\n1.0\n3.803769 0.000000 0.000000\n0.000000 6.102621 0.000000\n0.000000 0.209799 7.534268\nNi Te\n6 4\ndirect\n0.250000 0.709698 0.635206 Ni\n0.750000 0.290302 0.364794 Ni\n0.250000 0.992270 0.371114 Ni\n0.750000 0.007730 0.628886 Ni\n0.250000 0.006176 0.876888 Ni\n0.750000 0.993824 0.123112 Ni\n0.250000 0.280594 0.119052 Te\n0.750000 0.719406 0.880948 Te\n0.250000 0.287361 0.617653 Te\n0.750000 0.712639 0.382347 Te\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ni",
"Te"
],
"chemical_system": "Ni-Te",
"density": 8.18968155537544,
"density_atomic": 0.057177926465312306,
"volume": 174.89266607222322,
"volume_molar": 10.532282529786047,
"formula_full": "Ni6 Te4",
"formula_reduced": "Ni3Te2",
"formula_anonymous": "A2B3",
"energy": -50.69139787,
"energy_per_atom": -5.069139787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.00339787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0169767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.032000Z",
"spacegroup": 11
},
{
"id": "mp-1106177",
"created_at": "2022-09-04T14:43:09.941455Z",
"structure_string": "Ga6 Ni10 Sn4\n1.0\n4.105514 0.000000 0.000000\n-2.052757 6.199341 0.000000\n0.000000 0.000000 11.546362\nGa Ni Sn\n6 10 4\ndirect\n0.831535 0.663070 0.473633 Ga\n0.168465 0.336930 0.526367 Ga\n0.831535 0.663070 0.026367 Ga\n0.168465 0.336930 0.973633 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.659161 0.318321 0.377452 Ni\n0.340839 0.681679 0.622548 Ni\n0.659161 0.318321 0.122548 Ni\n0.340839 0.681679 0.877452 Ni\n0.019914 0.039828 0.380445 Ni\n0.980086 0.960172 0.619555 Ni\n0.019914 0.039828 0.119555 Ni\n0.980086 0.960172 0.880445 Ni\n0.838893 0.677787 0.250000 Ni\n0.161107 0.322213 0.750000 Ni\n0.207684 0.415368 0.250000 Sn\n0.792316 0.584632 0.750000 Sn\n0.467851 0.935702 0.250000 Sn\n0.532149 0.064298 0.750000 Sn\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ga",
"Ni",
"Sn"
],
"chemical_system": "Ga-Ni-Sn",
"density": 8.363449610666095,
"density_atomic": 0.06805683733663911,
"volume": 293.8720161366181,
"volume_molar": 8.848693232998528,
"formula_full": "Ga6 Ni10 Sn4",
"formula_reduced": "Ga3Ni5Sn2",
"formula_anonymous": "A2B3C5",
"energy": -98.54728742,
"energy_per_atom": -4.927364371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.54728742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.165000Z",
"spacegroup": 63
}
]
}