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{
"id": "mp-1233195",
"created_at": "2022-09-04T14:40:15.153314Z",
"structure_string": "K2 Nd2 Mg1 S4 O16\n1.0\n5.896057 -0.001988 -0.242053\n-0.171210 6.764332 -1.677425\n-0.068466 -0.938563 10.137415\nK Nd Mg S O\n2 2 1 4 16\ndirect\n0.724243 0.186400 0.273715 K\n0.287930 0.830809 0.713000 K\n0.235303 0.644050 0.282759 Nd\n0.770631 0.354871 0.723746 Nd\n0.224943 0.965366 0.052993 Mg\n0.232718 0.359586 0.885541 S\n0.757462 0.763364 0.548209 S\n0.772984 0.654046 0.117544 S\n0.244383 0.234113 0.456590 S\n0.733232 0.586849 0.965457 O\n0.223677 0.330243 0.344044 O\n0.775979 0.669323 0.661035 O\n0.973733 0.732200 0.475021 O\n0.283845 0.014452 0.389963 O\n0.439350 0.256456 0.822186 O\n0.968516 0.812134 0.161692 O\n0.165308 0.521060 0.825374 O\n0.026971 0.262480 0.527917 O\n0.571473 0.754815 0.188849 O\n0.845372 0.487603 0.170568 O\n0.270777 0.443271 0.038492 O\n0.038785 0.204466 0.844883 O\n0.717531 0.982762 0.612766 O\n0.441235 0.329360 0.553019 O\n0.561119 0.666217 0.450350 O\n",
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"formula_full": "K2 Nd2 Mg1 S4 O16",
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{
"id": "mp-1219501",
"created_at": "2022-09-04T14:40:09.098060Z",
"structure_string": "Ru4 Se4 S4\n1.0\n5.836325 0.000000 0.000000\n0.000000 5.836325 0.000000\n0.000000 0.000000 5.836325\nRu Se S\n4 4 4\ndirect\n0.508263 0.491737 0.991737 Ru\n0.491737 0.991737 0.508263 Ru\n0.991737 0.508263 0.491737 Ru\n0.008263 0.008263 0.008263 Ru\n0.881230 0.118770 0.618770 Se\n0.118770 0.618770 0.881230 Se\n0.618770 0.881230 0.118770 Se\n0.381230 0.381230 0.381230 Se\n0.116352 0.883648 0.383648 S\n0.883648 0.383648 0.116352 S\n0.383648 0.116352 0.883648 S\n0.616352 0.616352 0.616352 S\n",
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"elements": [
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"chemical_system": "Ru-S-Se",
"density": 7.086325800068434,
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"volume": 198.80092632891686,
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"formula_full": "Ru4 Se4 S4",
"formula_reduced": "RuSeS",
"formula_anonymous": "ABC",
"energy": -77.16676552000001,
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"spacegroup": 198
},
{
"id": "mp-1096969",
"created_at": "2022-09-04T14:40:16.773984Z",
"structure_string": "Fe1 Ag1 S2\n1.0\n6.891187 -1.684453 0.000000\n6.891187 1.684453 0.000000\n6.479446 0.000000 2.888358\nFe Ag S\n1 1 2\ndirect\n0.999915 0.999915 0.999915 Fe\n0.843950 0.843950 0.843950 Ag\n0.724008 0.724008 0.724008 S\n0.273127 0.273127 0.273127 S\n",
"nsites": 4,
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"volume": 67.0554296788676,
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"formula_full": "Fe1 Ag1 S2",
"formula_reduced": "FeAgS2",
"formula_anonymous": "ABC2",
"energy": -21.37567802,
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"updated_at": "2021-11-28T01:34:53.096000Z",
"spacegroup": 160
},
{
"id": "mp-1220466",
"created_at": "2022-09-04T14:40:19.301025Z",
"structure_string": "Nb4 Fe1 C2 S4\n1.0\n3.319236 0.000000 0.000000\n0.000000 5.743158 0.000000\n0.000000 1.855832 8.600798\nNb Fe C S\n4 1 2 4\ndirect\n0.500000 0.625581 0.634912 Nb\n0.000000 0.119234 0.633381 Nb\n0.500000 0.374419 0.365088 Nb\n0.000000 0.880766 0.366619 Nb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.772819 0.167839 S\n0.000000 0.275962 0.169664 S\n0.500000 0.227181 0.832161 S\n0.000000 0.724038 0.830336 S\n",
"nsites": 11,
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"C",
"S"
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"density": 5.87169716694831,
"density_atomic": 0.06709111983077734,
"volume": 163.95612456231305,
"volume_molar": 8.976062368894025,
"formula_full": "Nb4 Fe1 C2 S4",
"formula_reduced": "Nb4Fe(CS2)2",
"formula_anonymous": "AB2C4D4",
"energy": -94.23982776,
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"updated_at": "2021-11-28T01:34:53.097000Z",
"spacegroup": 10
},
{
"id": "mp-1222827",
"created_at": "2022-09-04T14:40:21.435724Z",
"structure_string": "La1 Pr1 Mn4 Si4\n1.0\n3.996561 0.000000 0.000000\n0.000000 3.996561 0.000000\n0.000000 0.000000 10.588403\nLa Pr Mn Si\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Pr\n0.000000 0.500000 0.250652 Mn\n0.500000 0.000000 0.749348 Mn\n0.500000 0.000000 0.250652 Mn\n0.000000 0.500000 0.749348 Mn\n0.500000 0.500000 0.128560 Si\n0.000000 0.000000 0.626373 Si\n0.000000 0.000000 0.373627 Si\n0.500000 0.500000 0.871440 Si\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Pr",
"Mn",
"Si"
],
"chemical_system": "La-Mn-Pr-Si",
"density": 6.008020104688435,
"density_atomic": 0.0591284705573003,
"volume": 169.12326508275208,
"volume_molar": 10.18484108119126,
"formula_full": "La1 Pr1 Mn4 Si4",
"formula_reduced": "LaPr(MnSi)4",
"formula_anonymous": "ABC4D4",
"energy": -73.29862059,
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"updated_at": "2021-11-28T01:34:53.097000Z",
"spacegroup": 123
},
{
"id": "mp-2497",
"created_at": "2022-09-04T14:40:16.839039Z",
"structure_string": "Gd1 Zn1\n1.0\n3.605799 0.000000 0.000000\n0.000000 3.605799 0.000000\n0.000000 0.000000 3.605799\nGd Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 2,
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"density": 7.886509119761654,
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"volume": 46.8818285017419,
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"formula_full": "Gd1 Zn1",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:34:53.098000Z",
"spacegroup": 221
},
{
"id": "mp-23739",
"created_at": "2022-09-04T14:39:58.704186Z",
"structure_string": "Si4 H16\n1.0\n5.059625 0.000000 0.000000\n0.000000 7.649027 0.000000\n0.000000 1.819386 7.475268\nSi H\n4 16\ndirect\n0.074208 0.248915 0.135769 Si\n0.574208 0.751085 0.364231 Si\n0.925792 0.751085 0.864231 Si\n0.425792 0.248915 0.635769 Si\n0.937784 0.205341 0.979253 H\n0.437784 0.794659 0.520747 H\n0.062216 0.794659 0.020747 H\n0.562216 0.205341 0.479253 H\n0.427783 0.087857 0.789094 H\n0.927783 0.912143 0.710906 H\n0.572217 0.912143 0.210906 H\n0.072217 0.087857 0.289094 H\n0.147072 0.303112 0.586292 H\n0.647072 0.696888 0.913708 H\n0.852928 0.696888 0.413708 H\n0.352928 0.303112 0.086292 H\n0.566081 0.400391 0.688196 H\n0.066081 0.599609 0.811804 H\n0.433919 0.599609 0.311804 H\n0.933919 0.400391 0.188196 H\n",
"nsites": 20,
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"elements": [
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"density": 0.7373883725024172,
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"volume": 289.3019034794975,
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"formula_full": "Si4 H16",
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"spacegroup": 14
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{
"id": "mp-637377",
"created_at": "2022-09-04T14:40:20.563874Z",
"structure_string": "Ti4 In10\n1.0\n10.931576 0.000000 0.000000\n0.000000 10.931576 0.000000\n0.000000 0.000000 3.138174\nTi In\n4 10\ndirect\n0.180389 0.319611 0.500000 Ti\n0.819611 0.680389 0.500000 Ti\n0.319611 0.819611 0.500000 Ti\n0.680389 0.180389 0.500000 Ti\n0.207397 0.063941 0.000000 In\n0.063941 0.792603 0.000000 In\n0.707397 0.436059 0.000000 In\n0.563941 0.707397 0.000000 In\n0.000000 0.500000 0.000000 In\n0.292603 0.563941 0.000000 In\n0.792603 0.936059 0.000000 In\n0.436059 0.292603 0.000000 In\n0.936059 0.207397 0.000000 In\n0.500000 0.000000 0.000000 In\n",
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"formula_full": "Ti4 In10",
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{
"id": "mp-1187909",
"created_at": "2022-09-04T14:40:21.115350Z",
"structure_string": "Yb3 P1\n1.0\n4.648388 0.000000 0.000000\n0.000000 4.648388 0.000000\n0.000000 0.000000 4.648388\nYb P\n3 1\ndirect\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 P\n",
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{
"id": "mp-1218841",
"created_at": "2022-09-04T14:40:36.013228Z",
"structure_string": "Sr2 Fe3 Sb1 P6 O24\n1.0\n8.052216 -4.303326 0.000000\n8.052216 4.303326 0.000000\n5.752400 0.000000 7.089901\nSr Fe Sb P O\n2 3 1 6 24\ndirect\n0.504416 0.504416 0.504416 Sr\n0.000036 0.000036 0.000036 Sr\n0.850019 0.850019 0.850019 Fe\n0.650389 0.650389 0.650389 Fe\n0.149171 0.149171 0.149171 Fe\n0.350219 0.350219 0.350219 Sb\n0.958185 0.538127 0.248975 P\n0.248975 0.958185 0.538127 P\n0.538127 0.248975 0.958185 P\n0.752544 0.034070 0.462142 P\n0.462142 0.752544 0.034070 P\n0.034070 0.462142 0.752544 P\n0.134584 0.520819 0.262767 O\n0.262767 0.134584 0.520819 O\n0.520819 0.262767 0.134584 O\n0.761936 0.019076 0.632507 O\n0.632507 0.761936 0.019076 O\n0.019076 0.632507 0.761936 O\n0.869229 0.483540 0.730107 O\n0.730107 0.869229 0.483540 O\n0.483540 0.730107 0.869229 O\n0.233890 0.987159 0.365434 O\n0.365434 0.233890 0.987159 O\n0.987159 0.365434 0.233890 O\n0.221245 0.434697 0.569222 O\n0.569222 0.221245 0.434697 O\n0.434697 0.569222 0.221245 O\n0.074011 0.937030 0.717675 O\n0.717675 0.074011 0.937030 O\n0.937030 0.717675 0.074011 O\n0.783831 0.564905 0.426238 O\n0.426238 0.783831 0.564905 O\n0.564905 0.426238 0.783831 O\n0.921509 0.070058 0.280239 O\n0.280239 0.921509 0.070058 O\n0.070058 0.280239 0.921509 O\n",
"nsites": 36,
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{
"id": "mp-1522596",
"created_at": "2022-09-04T14:40:33.213805Z",
"structure_string": "Ba1 Sr1 Tb1 Ti1 O6\n1.0\n-0.000000 -4.212048 -4.212048\n4.212048 0.000000 -4.212048\n4.212048 -4.212048 -0.000000\nBa Sr Tb Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ti\n0.734095 0.265905 0.265905 O\n0.265905 0.734095 0.734095 O\n0.734095 0.265905 0.734095 O\n0.265905 0.734095 0.265905 O\n0.734095 0.734095 0.265905 O\n0.265905 0.265905 0.734095 O\n",
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{
"id": "mp-690617",
"created_at": "2022-09-04T14:40:17.440361Z",
"structure_string": "Li1 Mn3 Al2 H6 O12\n1.0\n4.414017 2.592384 0.000000\n-4.414017 2.592384 0.000000\n0.000000 1.809664 9.529923\nLi Mn Al H O\n1 3 2 6 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.664830 0.335170 0.000000 Mn\n0.335170 0.664830 0.000000 Mn\n0.166814 0.833186 0.500000 Al\n0.833186 0.166814 0.500000 Al\n0.224967 0.224967 0.293058 H\n0.918737 0.569982 0.293429 H\n0.569982 0.918737 0.293429 H\n0.430018 0.081263 0.706571 H\n0.081263 0.430018 0.706571 H\n0.775033 0.775033 0.706942 H\n0.170268 0.170268 0.395796 O\n0.326054 0.326054 0.108834 O\n0.899231 0.536452 0.396161 O\n0.962457 0.625891 0.101113 O\n0.536452 0.899231 0.396161 O\n0.625891 0.962457 0.101113 O\n0.374109 0.037543 0.898887 O\n0.463548 0.100769 0.603839 O\n0.037543 0.374109 0.898887 O\n0.100769 0.463548 0.603839 O\n0.673946 0.673946 0.891166 O\n0.829732 0.829732 0.604204 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.226375825735103,
"density_atomic": 0.11004201154452799,
"volume": 218.0985213114585,
"volume_molar": 5.4725833120227625,
"formula_full": "Li1 Mn3 Al2 H6 O12",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -165.80267519,
"energy_per_atom": -6.908444799583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.55467519,
"band_gap": 0.5024,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0013177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.106000Z",
"spacegroup": 12
}
]
}