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{
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{
"id": "mp-1079897",
"created_at": "2022-09-04T14:46:53.875602Z",
"structure_string": "Sm2 Al8\n1.0\n-2.238934 3.195406 6.880862\n2.238934 -3.195406 6.880862\n2.238934 3.195406 -6.880862\nSm Al\n2 8\ndirect\n0.136235 0.886235 0.250000 Sm\n0.863765 0.113765 0.750000 Sm\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.363139 0.113139 0.250000 Al\n0.636861 0.886861 0.750000 Al\n0.659189 0.698220 0.960969 Al\n0.340811 0.301780 0.039031 Al\n0.762749 0.301780 0.460969 Al\n0.237251 0.698220 0.539031 Al\n",
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{
"id": "mp-1209565",
"created_at": "2022-09-04T14:46:12.110698Z",
"structure_string": "Rb4 Sm8 Br20\n1.0\n7.308492 0.000000 0.000000\n0.000000 10.272541 0.000000\n0.000000 1.123580 14.126647\nRb Sm Br\n4 8 20\ndirect\n0.085108 0.498868 0.338828 Rb\n0.914892 0.501132 0.661172 Rb\n0.585108 0.501132 0.161172 Rb\n0.414892 0.498868 0.838828 Rb\n0.117624 0.990141 0.347410 Sm\n0.882376 0.009859 0.652590 Sm\n0.617624 0.009859 0.152590 Sm\n0.382376 0.990141 0.847410 Sm\n0.024719 0.170914 0.989411 Sm\n0.975281 0.829086 0.010589 Sm\n0.524719 0.829086 0.510589 Sm\n0.475281 0.170914 0.489411 Sm\n0.158600 0.582445 0.084883 Br\n0.841400 0.417555 0.915117 Br\n0.658600 0.417555 0.415117 Br\n0.341400 0.582445 0.584883 Br\n0.858494 0.231553 0.169942 Br\n0.141506 0.768447 0.830058 Br\n0.358494 0.768447 0.330058 Br\n0.641506 0.231553 0.669942 Br\n0.334179 0.220035 0.284413 Br\n0.665821 0.779965 0.715587 Br\n0.834179 0.779965 0.215587 Br\n0.165821 0.220035 0.784413 Br\n0.442374 0.192435 0.993145 Br\n0.557626 0.807565 0.006855 Br\n0.942374 0.807565 0.506855 Br\n0.057626 0.192435 0.493145 Br\n0.700696 0.024592 0.361111 Br\n0.299304 0.975408 0.638889 Br\n0.200696 0.975408 0.138889 Br\n0.799304 0.024592 0.861111 Br\n",
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"volume": 1060.5832214819634,
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"formula_full": "Rb4 Sm8 Br20",
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"formula_anonymous": "AB2C5",
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"spacegroup": 14
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{
"id": "mp-657234",
"created_at": "2022-09-04T14:39:08.454201Z",
"structure_string": "K12 Ti4 Cl24\n1.0\n6.613512 0.000000 0.000000\n0.000000 14.475555 0.000000\n0.000000 5.568444 13.752189\nK Ti Cl\n12 4 24\ndirect\n0.013961 0.067073 0.742431 K\n0.516848 0.685053 0.375455 K\n0.956021 0.308896 0.854529 K\n0.016848 0.814947 0.624545 K\n0.513961 0.432927 0.257569 K\n0.456021 0.191104 0.145471 K\n0.543979 0.808896 0.854529 K\n0.986039 0.932927 0.257569 K\n0.043979 0.691104 0.145471 K\n0.483152 0.314947 0.624545 K\n0.486039 0.567073 0.742431 K\n0.983152 0.185053 0.375455 K\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.659485 0.110395 0.858655 Cl\n0.932552 0.148782 0.183161 Cl\n0.518914 0.832527 0.635367 Cl\n0.329437 0.918951 0.406317 Cl\n0.018914 0.667473 0.364633 Cl\n0.170563 0.418951 0.406317 Cl\n0.306710 0.536245 0.561570 Cl\n0.840515 0.610395 0.858655 Cl\n0.743393 0.386047 0.018136 Cl\n0.340515 0.889605 0.141345 Cl\n0.829437 0.581049 0.593683 Cl\n0.481086 0.167473 0.364633 Cl\n0.693290 0.463755 0.438430 Cl\n0.806710 0.963755 0.438430 Cl\n0.756607 0.886047 0.018136 Cl\n0.981086 0.332527 0.635367 Cl\n0.159485 0.389605 0.141345 Cl\n0.256607 0.613953 0.981864 Cl\n0.567448 0.648782 0.183161 Cl\n0.432552 0.351218 0.816839 Cl\n0.670563 0.081049 0.593683 Cl\n0.193290 0.036245 0.561570 Cl\n0.067448 0.851218 0.816839 Cl\n0.243393 0.113953 0.981864 Cl\n",
"nsites": 40,
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"elements": [
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"volume": 1316.5555919013643,
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"formula_full": "K12 Ti4 Cl24",
"formula_reduced": "K3TiCl6",
"formula_anonymous": "AB3C6",
"energy": -171.32749902999996,
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{
"id": "mp-975073",
"created_at": "2022-09-04T14:45:13.316081Z",
"structure_string": "Nd1 Au3\n1.0\n0.000000 3.532527 3.532527\n3.532527 0.000000 3.532527\n3.532527 3.532527 0.000000\nNd Au\n1 3\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n0.000000 0.000000 0.000000 Au\n",
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"density": 13.846298639879283,
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"volume": 88.16302144781369,
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"formula_full": "Nd1 Au3",
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"spacegroup": 225
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{
"id": "mp-1216071",
"created_at": "2022-09-04T14:39:44.373317Z",
"structure_string": "Zn2 Cu10 Sn5 Hg3 S20\n1.0\n2.777570 6.179307 0.000000\n-2.777570 6.179307 0.000000\n0.000000 0.203303 24.877921\nZn Cu Sn Hg S\n2 10 5 3 20\ndirect\n0.600426 0.200310 0.400564 Zn\n0.799690 0.399574 0.599436 Zn\n0.300184 0.900121 0.849892 Cu\n0.697473 0.301090 0.251258 Cu\n0.499844 0.100271 0.049961 Cu\n0.102295 0.698983 0.648759 Cu\n0.899842 0.500009 0.450095 Cu\n0.698910 0.302527 0.748742 Cu\n0.099879 0.699816 0.150108 Cu\n0.899729 0.500156 0.950039 Cu\n0.499991 0.100158 0.549905 Cu\n0.301017 0.897705 0.351241 Cu\n0.398205 0.998400 0.697318 Sn\n0.799783 0.400040 0.100396 Sn\n0.599960 0.200217 0.899604 Sn\n0.199955 0.800045 0.500000 Sn\n0.001600 0.601795 0.302682 Sn\n0.999289 0.599897 0.799420 Hg\n0.199937 0.800063 0.000000 Hg\n0.400103 0.000711 0.200580 Hg\n0.499796 0.583262 0.674168 S\n0.679525 0.796817 0.880237 S\n0.878991 0.997339 0.080441 S\n0.078167 0.199808 0.281466 S\n0.298400 0.386009 0.475321 S\n0.097291 0.170338 0.775418 S\n0.294244 0.374793 0.976377 S\n0.494050 0.574373 0.177341 S\n0.684709 0.806025 0.378990 S\n0.887698 0.002218 0.577388 S\n0.425627 0.505950 0.822659 S\n0.625207 0.705756 0.023623 S\n0.829662 0.902709 0.224582 S\n0.997782 0.112302 0.422612 S\n0.193975 0.315291 0.621010 S\n0.002661 0.121009 0.919559 S\n0.203183 0.320475 0.119763 S\n0.416738 0.500204 0.325832 S\n0.613991 0.701600 0.524679 S\n0.800192 0.921833 0.718534 S\n",
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],
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"formula_full": "Zn2 Cu10 Sn5 Hg3 S20",
"formula_reduced": "Zn2Cu10Sn5Hg3S20",
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{
"id": "mp-1369675",
"created_at": "2022-09-04T14:41:32.979675Z",
"structure_string": "Mg4 Ag4 F20\n1.0\n9.985122 0.000000 0.000000\n0.000000 5.226414 0.000000\n0.000000 2.848748 7.540796\nMg Ag F\n4 4 20\ndirect\n0.007616 0.526485 0.759265 Mg\n0.507616 0.473515 0.740735 Mg\n0.992384 0.473515 0.240735 Mg\n0.492384 0.526485 0.259265 Mg\n0.753023 0.114000 0.608728 Ag\n0.253023 0.886000 0.891272 Ag\n0.246977 0.886000 0.391272 Ag\n0.746977 0.114000 0.108728 Ag\n0.888160 0.429737 0.589251 F\n0.388160 0.570263 0.910749 F\n0.111840 0.570263 0.410749 F\n0.611840 0.429737 0.089251 F\n0.598142 0.368807 0.495043 F\n0.098142 0.631193 0.004957 F\n0.401858 0.631193 0.504957 F\n0.901858 0.368807 0.995043 F\n0.405756 0.134340 0.775556 F\n0.905756 0.865660 0.724444 F\n0.594244 0.865660 0.224444 F\n0.094244 0.134340 0.275556 F\n0.129867 0.215380 0.849707 F\n0.629867 0.784620 0.650293 F\n0.870133 0.784620 0.150293 F\n0.370133 0.215380 0.349707 F\n0.660149 0.198591 0.838813 F\n0.160149 0.801409 0.661187 F\n0.339851 0.801409 0.161187 F\n0.839851 0.198591 0.338813 F\n",
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{
"id": "mp-1209174",
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"structure_string": "Rb4 Sr4 Cl12\n1.0\n-7.849473 0.000000 -0.024095\n-0.039181 0.000000 -7.919239\n0.000000 -11.223316 0.000000\nRb Sr Cl\n4 4 12\ndirect\n0.025799 0.510255 0.750000 Rb\n0.974201 0.489745 0.250000 Rb\n0.524904 0.992846 0.750000 Rb\n0.475096 0.007154 0.250000 Rb\n0.500000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.803426 0.302388 0.950447 Cl\n0.196574 0.697612 0.049553 Cl\n0.196574 0.697612 0.450447 Cl\n0.803426 0.302388 0.549553 Cl\n0.690325 0.808293 0.475208 Cl\n0.309675 0.191707 0.524792 Cl\n0.309675 0.191707 0.975208 Cl\n0.690325 0.808293 0.024792 Cl\n0.454345 0.570756 0.750000 Cl\n0.545655 0.429244 0.250000 Cl\n0.001944 0.922283 0.750000 Cl\n0.998056 0.077717 0.250000 Cl\n",
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{
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{
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"created_at": "2022-09-04T14:43:16.977469Z",
"structure_string": "Pt4 I20 N8 O8\n1.0\n5.516600 -9.028254 0.000000\n5.516600 9.028254 0.000000\n0.000000 0.000000 12.874608\nPt I N O\n4 20 8 8\ndirect\n0.122591 0.877409 0.743028 Pt\n0.877409 0.122591 0.243028 Pt\n0.621292 0.378708 0.748932 Pt\n0.378708 0.621292 0.248932 Pt\n0.154378 0.845622 0.539433 I\n0.845622 0.154378 0.039433 I\n0.645636 0.354364 0.542173 I\n0.354364 0.645636 0.042173 I\n0.092456 0.907544 0.949557 I\n0.907544 0.092456 0.449557 I\n0.595281 0.404719 0.956164 I\n0.404719 0.595281 0.456164 I\n0.269819 0.730181 0.776016 I\n0.730181 0.269819 0.276016 I\n0.770839 0.229161 0.767026 I\n0.229161 0.770839 0.267026 I\n0.975487 0.024513 0.705876 I\n0.024513 0.975487 0.205876 I\n0.473562 0.526438 0.716417 I\n0.526438 0.473562 0.216417 I\n0.370262 0.131082 0.785147 I\n0.868918 0.629738 0.785147 I\n0.629738 0.868918 0.285147 I\n0.131082 0.370262 0.285147 I\n0.249348 0.208740 0.962464 N\n0.791260 0.750652 0.962464 N\n0.750652 0.791260 0.462464 N\n0.208740 0.249348 0.462464 N\n0.047070 0.498531 0.018093 N\n0.501469 0.952930 0.018093 N\n0.952930 0.501469 0.518093 N\n0.498531 0.047070 0.518093 N\n0.184097 0.269406 0.950380 O\n0.730594 0.815903 0.950380 O\n0.815903 0.730594 0.450380 O\n0.269406 0.184097 0.450380 O\n0.990030 0.549907 0.064907 O\n0.450093 0.009970 0.064907 O\n0.009970 0.450093 0.564907 O\n0.549907 0.990030 0.564907 O\n",
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"nelements": 4,
"elements": [
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"N",
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],
"chemical_system": "I-N-O-Pt",
"density": 4.607588062549103,
"density_atomic": 0.03119038366090201,
"volume": 1282.4465525937433,
"volume_molar": 19.307684142240664,
"formula_full": "Pt4 I20 N8 O8",
"formula_reduced": "PtI5(NO)2",
"formula_anonymous": "AB2C2D5",
"energy": -171.28314912000002,
"energy_per_atom": -4.282078728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.20714912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1928903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.110000Z",
"spacegroup": 36
},
{
"id": "mp-675237",
"created_at": "2022-09-04T14:43:39.470353Z",
"structure_string": "Na3 Gd1 I6\n1.0\n6.828714 3.961999 0.000000\n-6.828714 3.961999 0.000000\n0.000000 2.650281 7.406145\nNa Gd I\n3 1 6\ndirect\n0.332841 0.667159 0.000000 Na\n0.828520 0.171480 0.500000 Na\n0.667085 0.332915 0.000000 Na\n0.000162 0.999838 0.000000 Gd\n0.763141 0.764686 0.759928 I\n0.401098 0.082389 0.756359 I\n0.081356 0.399528 0.755251 I\n0.917611 0.598902 0.243641 I\n0.600472 0.918644 0.244749 I\n0.235314 0.236859 0.240072 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Gd",
"I"
],
"chemical_system": "Gd-I-Na",
"density": 4.092370741854723,
"density_atomic": 0.024953100066286083,
"volume": 400.7518093317356,
"volume_molar": 24.133838056203935,
"formula_full": "Na3 Gd1 I6",
"formula_reduced": "Na3GdI6",
"formula_anonymous": "AB3C6",
"energy": -42.82068513,
"energy_per_atom": -4.2820685130000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.54668513,
"band_gap": 1.5496,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.452000Z",
"spacegroup": 5
}
]
}