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{
"id": "mp-1239192",
"created_at": "2022-09-04T14:39:12.239614Z",
"structure_string": "La1 Ta1 O3\n1.0\n4.073013 0.000000 0.000000\n0.000000 4.073013 0.000000\n0.000000 0.000000 4.073013\nLa Ta O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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{
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"structure_string": "Dy6 Mn2 Al2 S14\n1.0\n4.774639 -8.269918 0.000000\n4.774639 8.269918 0.000000\n0.000000 0.000000 6.123060\nDy Mn Al S\n6 2 2 14\ndirect\n0.775823 0.150822 0.726364 Dy\n0.374999 0.224177 0.726364 Dy\n0.849178 0.625001 0.726364 Dy\n0.224177 0.849178 0.226364 Dy\n0.625001 0.775823 0.226364 Dy\n0.150822 0.374999 0.226364 Dy\n0.000000 0.000000 0.565854 Mn\n0.000000 0.000000 0.065854 Mn\n0.666667 0.333333 0.155613 Al\n0.333333 0.666667 0.655613 Al\n0.874266 0.095144 0.321648 S\n0.220878 0.125734 0.321648 S\n0.904856 0.779122 0.321648 S\n0.125734 0.904856 0.821648 S\n0.779122 0.874266 0.821648 S\n0.095144 0.220878 0.821648 S\n0.910355 0.428597 0.000785 S\n0.518242 0.089645 0.000785 S\n0.571403 0.481758 0.000785 S\n0.089645 0.571403 0.500785 S\n0.481758 0.910355 0.500785 S\n0.428597 0.518242 0.500785 S\n0.666667 0.333333 0.518220 S\n0.333333 0.666667 0.018220 S\n",
"nsites": 24,
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"elements": [
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"formula_full": "Dy6 Mn2 Al2 S14",
"formula_reduced": "Dy3MnAlS7",
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"updated_at": "2021-11-28T01:34:33.611000Z",
"spacegroup": 173
},
{
"id": "mp-1100762",
"created_at": "2022-09-04T14:39:43.036295Z",
"structure_string": "Pm2 Tl1 Ag1\n1.0\n0.000000 3.825064 3.825064\n3.825064 0.000000 3.825064\n3.825064 3.825064 0.000000\nPm Tl Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"formula_full": "Pm2 Tl1 Ag1",
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"updated_at": "2021-11-28T01:34:33.603000Z",
"spacegroup": 225
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{
"id": "mp-1232776",
"created_at": "2022-09-04T14:39:38.456705Z",
"structure_string": "Ca4 Mn4 Bi8\n1.0\n4.534190 -0.000906 -0.001970\n-0.000904 4.529856 0.000512\n-0.009465 0.002418 21.646798\nCa Mn Bi\n4 4 8\ndirect\n0.249893 0.250552 0.129657 Ca\n0.249309 0.250126 0.629695 Ca\n0.750068 0.749665 0.370247 Ca\n0.750921 0.749823 0.870225 Ca\n0.749289 0.250299 0.500224 Mn\n0.249233 0.749011 0.999899 Mn\n0.750686 0.249406 0.999941 Mn\n0.250912 0.750837 0.500030 Mn\n0.750189 0.233084 0.250195 Bi\n0.732645 0.250217 0.749551 Bi\n0.249621 0.766905 0.249666 Bi\n0.267211 0.749749 0.750332 Bi\n0.249718 0.250648 0.421541 Bi\n0.249678 0.249545 0.921269 Bi\n0.749811 0.749931 0.078611 Bi\n0.750817 0.750200 0.578918 Bi\n",
"nsites": 16,
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"chemical_system": "Bi-Ca-Mn",
"density": 7.663535624167184,
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"volume": 444.6084069590436,
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"formula_full": "Ca4 Mn4 Bi8",
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"updated_at": "2021-11-28T01:34:33.603000Z",
"spacegroup": 15
},
{
"id": "mp-29398",
"created_at": "2022-09-04T14:39:39.351120Z",
"structure_string": "Cs2 Hf1 I6\n1.0\n0.000000 6.002273 6.002273\n6.002273 0.000000 6.002273\n6.002273 6.002273 0.000000\nCs Hf I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Hf\n0.761515 0.238485 0.761515 I\n0.238485 0.238485 0.761515 I\n0.761515 0.761515 0.238485 I\n0.238485 0.761515 0.238485 I\n0.238485 0.761515 0.761515 I\n0.761515 0.238485 0.238485 I\n",
"nsites": 9,
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"elements": [
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"Hf",
"I"
],
"chemical_system": "Cs-Hf-I",
"density": 4.629361711677478,
"density_atomic": 0.020809674178016546,
"volume": 432.49115401853095,
"volume_molar": 28.939140077271478,
"formula_full": "Cs2 Hf1 I6",
"formula_reduced": "Cs2HfI6",
"formula_anonymous": "AB2C6",
"energy": -34.49715639,
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"updated_at": "2021-11-28T01:34:33.600000Z",
"spacegroup": 225
},
{
"id": "mp-23949",
"created_at": "2022-09-04T14:39:40.191641Z",
"structure_string": "Rb1 Ca1 H3\n1.0\n4.544346 0.000000 0.000000\n0.000000 4.544346 0.000000\n0.000000 0.000000 4.544346\nRb Ca H\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n",
"nsites": 5,
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"elements": [
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"H"
],
"chemical_system": "Ca-H-Rb",
"density": 2.2749574920441735,
"density_atomic": 0.05327897152080351,
"volume": 93.84565537357794,
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"formula_full": "Rb1 Ca1 H3",
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"formula_anonymous": "ABC3",
"energy": -15.56986789,
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"energy_uncorrected": -15.032867890000002,
"band_gap": 3.2736,
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"total_magnetization": 5.7e-06,
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"updated_at": "2021-11-28T01:34:33.600000Z",
"spacegroup": 221
},
{
"id": "mp-679986",
"created_at": "2022-09-04T14:39:43.143342Z",
"structure_string": "Ce24 Br48 N8\n1.0\n11.160133 0.000000 0.000000\n0.000000 11.828192 0.000000\n0.000000 0.000000 17.111946\nCe Br N\n24 48 8\ndirect\n0.652520 0.461791 0.328006 Ce\n0.347480 0.538209 0.671994 Ce\n0.489622 0.721409 0.050184 Ce\n0.510378 0.278591 0.949816 Ce\n0.152520 0.038209 0.671994 Ce\n0.847480 0.538209 0.828006 Ce\n0.989622 0.778591 0.949816 Ce\n0.865299 0.520460 0.058744 Ce\n0.365299 0.520460 0.441256 Ce\n0.634701 0.020460 0.058744 Ce\n0.489622 0.778591 0.550184 Ce\n0.634701 0.479540 0.558744 Ce\n0.652520 0.038209 0.828006 Ce\n0.989622 0.721409 0.449816 Ce\n0.865299 0.979540 0.558744 Ce\n0.152520 0.461791 0.171994 Ce\n0.134701 0.479540 0.941256 Ce\n0.365299 0.979540 0.941256 Ce\n0.510378 0.221409 0.449816 Ce\n0.010378 0.278591 0.550184 Ce\n0.847480 0.961791 0.328006 Ce\n0.010378 0.221409 0.050184 Ce\n0.134701 0.020460 0.441256 Ce\n0.347480 0.961791 0.171994 Ce\n0.367889 0.062499 0.338360 Br\n0.132111 0.937501 0.838360 Br\n0.835050 0.786226 0.809935 Br\n0.367889 0.437501 0.838360 Br\n0.641164 0.531435 0.945522 Br\n0.604378 0.914106 0.225320 Br\n0.755660 0.715107 0.545791 Br\n0.244340 0.284893 0.454209 Br\n0.395622 0.085894 0.774680 Br\n0.467723 0.314171 0.625079 Br\n0.604378 0.585894 0.725320 Br\n0.032277 0.814171 0.625079 Br\n0.244340 0.215107 0.954209 Br\n0.358836 0.468565 0.054478 Br\n0.744340 0.215107 0.545791 Br\n0.632111 0.937501 0.661640 Br\n0.967723 0.185829 0.374921 Br\n0.632111 0.562499 0.161640 Br\n0.858836 0.468565 0.445522 Br\n0.255660 0.784893 0.454209 Br\n0.867889 0.062499 0.161640 Br\n0.164950 0.213774 0.190065 Br\n0.132111 0.562499 0.338360 Br\n0.141164 0.531435 0.554478 Br\n0.141164 0.968565 0.054478 Br\n0.532277 0.685829 0.374921 Br\n0.744340 0.284893 0.045791 Br\n0.858836 0.031435 0.945522 Br\n0.664950 0.286226 0.809935 Br\n0.835050 0.713774 0.309935 Br\n0.104378 0.585894 0.774680 Br\n0.358836 0.031435 0.554478 Br\n0.467723 0.185829 0.125079 Br\n0.664950 0.213774 0.309935 Br\n0.395622 0.414106 0.274680 Br\n0.895622 0.085894 0.725320 Br\n0.755660 0.784893 0.045791 Br\n0.335050 0.713774 0.190065 Br\n0.532277 0.814171 0.874921 Br\n0.335050 0.786226 0.690065 Br\n0.641164 0.968565 0.445522 Br\n0.164950 0.286226 0.690065 Br\n0.032277 0.685829 0.125079 Br\n0.895622 0.414106 0.225320 Br\n0.104378 0.914106 0.274680 Br\n0.967723 0.314171 0.874921 Br\n0.255660 0.715107 0.954209 Br\n0.867889 0.437501 0.661640 Br\n0.451009 0.589519 0.559090 N\n0.548991 0.089519 0.940910 N\n0.951009 0.910481 0.440910 N\n0.451009 0.910481 0.059090 N\n0.048991 0.410481 0.059090 N\n0.951009 0.589519 0.940910 N\n0.548991 0.410481 0.440910 N\n0.048991 0.089519 0.559090 N\n",
"nsites": 80,
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"elements": [
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"Br",
"N"
],
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"density": 5.373942039504934,
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"volume": 2258.848671492923,
"volume_molar": 17.003880819086728,
"formula_full": "Ce24 Br48 N8",
"formula_reduced": "Ce3Br6N",
"formula_anonymous": "AB3C6",
"energy": -459.73333078,
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{
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"created_at": "2022-09-04T14:39:33.453249Z",
"structure_string": "Si2 Au6\n1.0\n2.918134 -5.054357 0.000000\n2.918134 5.054357 0.000000\n0.000000 0.000000 4.739346\nSi Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.169183 0.338367 0.250000 Au\n0.661633 0.830817 0.250000 Au\n0.169183 0.830817 0.250000 Au\n0.830817 0.661633 0.750000 Au\n0.338367 0.169183 0.750000 Au\n0.830817 0.169183 0.750000 Au\n",
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"formula_full": "Si2 Au6",
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{
"id": "mp-1094618",
"created_at": "2022-09-04T14:39:43.428791Z",
"structure_string": "Mg1 Ga5\n1.0\n1.531520 -2.652670 0.000000\n1.531520 2.652670 0.000000\n0.000000 0.000000 14.136222\nMg Ga\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.832898 Ga\n0.000000 0.000000 0.666997 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.333003 Ga\n0.666667 0.333333 0.167102 Ga\n",
"nsites": 6,
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],
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"volume": 114.86011610430313,
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"formula_full": "Mg1 Ga5",
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{
"id": "mp-778809",
"created_at": "2022-09-04T14:39:37.973106Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.657868 0.000000 0.000000\n0.130337 4.661848 0.000000\n0.077667 0.046535 15.281144\nFe O F\n10 14 6\ndirect\n0.997917 0.006046 0.000082 Fe\n0.013662 0.977066 0.796482 Fe\n0.026650 0.989683 0.605505 Fe\n0.011303 0.020593 0.399943 Fe\n0.012489 0.015758 0.199801 Fe\n0.522522 0.539944 0.907034 Fe\n0.469365 0.487603 0.493331 Fe\n0.484550 0.517226 0.700574 Fe\n0.482545 0.486493 0.298211 Fe\n0.476142 0.479371 0.100309 Fe\n0.204820 0.195137 0.702663 O\n0.187554 0.183357 0.502001 O\n0.184545 0.192824 0.297852 O\n0.180765 0.187198 0.096439 O\n0.299994 0.703285 0.004277 O\n0.325066 0.694813 0.804899 O\n0.308879 0.680460 0.596197 O\n0.296985 0.696079 0.394653 O\n0.302037 0.690930 0.199031 O\n0.696664 0.308786 0.002626 O\n0.687744 0.305617 0.396821 O\n0.686688 0.305853 0.199182 O\n0.824140 0.823128 0.903077 O\n0.808288 0.798249 0.698906 O\n0.207253 0.206961 0.900783 F\n0.709267 0.306704 0.803189 F\n0.698931 0.295030 0.597487 F\n0.797824 0.797405 0.498661 F\n0.796248 0.803257 0.101146 F\n0.799165 0.805145 0.298842 F\n",
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{
"id": "mp-703343",
"created_at": "2022-09-04T14:39:45.375108Z",
"structure_string": "Li4 Sn2 H20 O16\n1.0\n7.070904 0.000000 0.000000\n0.000000 5.063376 0.000000\n0.000000 3.501940 10.058404\nLi Sn H O\n4 2 20 16\ndirect\n0.774495 0.379235 0.677351 Li\n0.725505 0.379235 0.177351 Li\n0.225505 0.620765 0.322649 Li\n0.274495 0.620765 0.822649 Li\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.826306 0.899768 0.602472 H\n0.673694 0.899768 0.102472 H\n0.173694 0.100232 0.397528 H\n0.326306 0.100232 0.897528 H\n0.448790 0.343192 0.637751 H\n0.051210 0.343192 0.137751 H\n0.551210 0.656808 0.362249 H\n0.948790 0.656808 0.862249 H\n0.217278 0.671832 0.585339 H\n0.282722 0.671832 0.085339 H\n0.782722 0.328168 0.414661 H\n0.717278 0.328168 0.914661 H\n0.024671 0.054482 0.706458 H\n0.475329 0.054482 0.206458 H\n0.975329 0.945518 0.293542 H\n0.524671 0.945518 0.793542 H\n0.094584 0.222232 0.554099 H\n0.405416 0.222232 0.054099 H\n0.905416 0.777768 0.445901 H\n0.594584 0.777768 0.945901 H\n0.747967 0.773197 0.570841 O\n0.752033 0.773197 0.070841 O\n0.252033 0.226803 0.429159 O\n0.247967 0.226803 0.929159 O\n0.539005 0.186791 0.646702 O\n0.960995 0.186791 0.146702 O\n0.460995 0.813209 0.353298 O\n0.039005 0.813209 0.853298 O\n0.335664 0.677113 0.632434 O\n0.164336 0.677113 0.132434 O\n0.664336 0.322887 0.367566 O\n0.835664 0.322887 0.867566 O\n0.988657 0.201725 0.619362 O\n0.511343 0.201725 0.119362 O\n0.011343 0.798275 0.380638 O\n0.488657 0.798275 0.880638 O\n",
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"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "H-Li-O-Sn",
"density": 2.4961435974738464,
"density_atomic": 0.11662860886177177,
"volume": 360.1174738333576,
"volume_molar": 5.163519327524039,
"formula_full": "Li4 Sn2 H20 O16",
"formula_reduced": "Li2Sn(H5O4)2",
"formula_anonymous": "AB2C8D10",
"energy": -227.80747838,
"energy_per_atom": -5.42398758047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.81547838,
"band_gap": 4.1652000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.596000Z",
"spacegroup": 14
},
{
"id": "mp-776331",
"created_at": "2022-09-04T14:39:23.854763Z",
"structure_string": "Zr5 N5 O2\n1.0\n1.557686 5.301742 0.000000\n-1.557686 5.301742 0.000000\n0.000000 2.490674 8.916948\nZr N O\n5 5 2\ndirect\n0.121004 0.121004 0.071103 Zr\n0.706524 0.706524 0.690280 Zr\n0.301170 0.301170 0.307348 Zr\n0.895946 0.895946 0.918054 Zr\n0.004206 0.004206 0.495377 Zr\n0.513032 0.513032 0.988247 N\n0.660437 0.660437 0.442120 N\n0.744900 0.744900 0.143015 N\n0.271895 0.271895 0.847995 N\n0.347336 0.347336 0.551014 N\n0.051347 0.051347 0.707179 O\n0.960123 0.960123 0.281815 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.292990557946574,
"density_atomic": 0.08147727769872495,
"volume": 147.28032574151393,
"volume_molar": 7.391190439950402,
"formula_full": "Zr5 N5 O2",
"formula_reduced": "Zr5N5O2",
"formula_anonymous": "A2B5C5",
"energy": -120.80585475,
"energy_per_atom": -10.067154562499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.62685475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.593000Z",
"spacegroup": 8
}
]
}