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{
"id": "mp-29727",
"created_at": "2022-09-04T14:41:07.711211Z",
"structure_string": "Ta4 O1\n1.0\n3.257497 0.000000 0.000000\n0.000000 3.257497 0.000000\n0.000000 0.000000 7.409341\nTa O\n4 1\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.783158 Ta\n0.500000 0.500000 0.216842 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li1 Mn6 O4 F8\n1.0\n-4.965025 0.106830 -0.010188\n-0.128816 4.750355 -6.378306\n0.101074 -4.849673 -3.266379\nLi Mn O F\n1 6 4 8\ndirect\n0.024748 0.809191 0.350478 Li\n0.503029 0.007273 0.498493 Mn\n0.569262 0.649095 0.202402 Mn\n0.489975 0.335023 0.810715 Mn\n0.903567 0.652357 0.739320 Mn\n0.022012 0.333237 0.310173 Mn\n0.002920 0.994601 0.977785 Mn\n0.821104 0.772089 0.038878 O\n0.678677 0.781001 0.490936 O\n0.695615 0.430090 0.074780 O\n0.323369 0.228032 0.529964 O\n0.789846 0.423609 0.590466 F\n0.824118 0.090871 0.302888 F\n0.681799 0.099618 0.799644 F\n0.287871 0.557873 0.826483 F\n0.311618 0.910741 0.204922 F\n0.212275 0.578906 0.332905 F\n0.198455 0.226093 0.010645 F\n0.173625 0.895298 0.668540 F\n",
"nsites": 19,
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"elements": [
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"F"
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"formula_full": "Li1 Mn6 O4 F8",
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"updated_at": "2021-11-28T01:35:21.469000Z",
"spacegroup": 1
},
{
"id": "mp-755874",
"created_at": "2022-09-04T14:41:07.741053Z",
"structure_string": "Na4 Mn2 O6\n1.0\n4.582508 2.644271 0.000000\n-4.582508 2.644271 0.000000\n0.000000 1.821201 5.400303\nNa Mn O\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.338535 0.661465 0.000000 Na\n0.661465 0.338535 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.164065 0.835935 0.500000 Mn\n0.835935 0.164065 0.500000 Mn\n0.565043 0.946730 0.300180 O\n0.434957 0.053270 0.699820 O\n0.808079 0.808079 0.700949 O\n0.946730 0.565043 0.300180 O\n0.053270 0.434957 0.699820 O\n0.191921 0.191921 0.299051 O\n",
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"elements": [
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"density": 3.778874829436165,
"density_atomic": 0.09169041293455979,
"volume": 130.87518766617944,
"volume_molar": 6.5679066843095715,
"formula_full": "Na4 Mn2 O6",
"formula_reduced": "Na2MnO3",
"formula_anonymous": "AB2C3",
"energy": -76.21224868,
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"updated_at": "2021-11-28T01:35:15.687000Z",
"spacegroup": 12
},
{
"id": "mp-37614",
"created_at": "2022-09-04T14:41:07.766054Z",
"structure_string": "Al8 Ni4 O16\n1.0\n-2.837032 4.913884 0.000000\n2.894440 1.671105 4.726600\n5.739770 3.313858 -4.686503\nAl Ni O\n8 4 16\ndirect\n0.000000 0.250000 0.133298 Al\n0.500000 0.750000 0.633298 Al\n0.000000 0.750000 0.866702 Al\n0.500000 0.250000 0.366702 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.250000 0.250000 0.750000 Ni\n0.750000 0.250000 0.750000 Ni\n0.750000 0.750000 0.250000 Ni\n0.250000 0.750000 0.250000 Ni\n0.000000 0.498257 0.265820 O\n0.500000 0.998257 0.765820 O\n0.000000 0.001743 0.265820 O\n0.500000 0.501743 0.765820 O\n0.000000 0.998257 0.734180 O\n0.500000 0.498257 0.234180 O\n0.000000 0.501743 0.734180 O\n0.500000 0.001743 0.234180 O\n0.234601 0.750000 0.504351 O\n0.734601 0.250000 0.004351 O\n0.765399 0.750000 0.504351 O\n0.265399 0.250000 0.004351 O\n0.234601 0.250000 0.495649 O\n0.734601 0.750000 0.995649 O\n0.765399 0.250000 0.495649 O\n0.265399 0.750000 0.995649 O\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Al-Ni-O",
"density": 4.40082908616299,
"density_atomic": 0.10501704151277894,
"volume": 266.6233936574269,
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"formula_full": "Al8 Ni4 O16",
"formula_reduced": "Al2NiO4",
"formula_anonymous": "AB2C4",
"energy": -210.72929126,
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"updated_at": "2021-11-28T01:35:10.203000Z",
"spacegroup": 74
},
{
"id": "mp-1208664",
"created_at": "2022-09-04T14:41:07.770530Z",
"structure_string": "Sr2 H2 I4 O12\n1.0\n4.018013 6.478828 0.000000\n-4.018013 6.478828 0.000000\n0.000000 5.807187 6.498307\nSr H I O\n2 2 4 12\ndirect\n0.325685 0.674315 0.250000 Sr\n0.674315 0.325685 0.750000 Sr\n0.673377 0.326623 0.250000 H\n0.326623 0.673377 0.750000 H\n0.783195 0.840173 0.207868 I\n0.216805 0.159827 0.792132 I\n0.159827 0.216805 0.292132 I\n0.840173 0.783195 0.707868 I\n0.424752 0.296702 0.117423 O\n0.575248 0.703298 0.882577 O\n0.703298 0.575248 0.382577 O\n0.296702 0.424752 0.617423 O\n0.242997 0.920319 0.408209 O\n0.757003 0.079681 0.591791 O\n0.079681 0.757003 0.091791 O\n0.920319 0.242997 0.908209 O\n0.726565 0.900266 0.001929 O\n0.273435 0.099734 0.998071 O\n0.099734 0.273435 0.498071 O\n0.900266 0.726565 0.501929 O\n",
"nsites": 20,
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"elements": [
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"I",
"O"
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"chemical_system": "H-I-O-Sr",
"density": 4.3037258344457605,
"density_atomic": 0.05911422320960081,
"volume": 338.32805227070594,
"volume_molar": 10.187295769154144,
"formula_full": "Sr2 H2 I4 O12",
"formula_reduced": "SrH(IO3)2",
"formula_anonymous": "ABC2D6",
"energy": -98.52002206,
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"updated_at": "2021-11-28T01:35:11.794000Z",
"spacegroup": 15
},
{
"id": "mp-1197892",
"created_at": "2022-09-04T14:41:07.789155Z",
"structure_string": "Sr5 Mg19 Ge12\n1.0\n7.348610 -12.728166 0.000000\n7.348610 12.728166 0.000000\n0.000000 0.000000 4.431659\nSr Mg Ge\n5 19 12\ndirect\n0.182270 0.182270 0.500000 Sr\n0.817730 0.000000 0.500000 Sr\n0.000000 0.817730 0.500000 Sr\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.000000 Sr\n0.558841 0.558841 0.000000 Mg\n0.441159 0.000000 0.000000 Mg\n0.000000 0.441159 0.000000 Mg\n0.719629 0.719629 0.500000 Mg\n0.280371 0.000000 0.500000 Mg\n0.000000 0.280371 0.500000 Mg\n0.176656 0.373851 0.000000 Mg\n0.626149 0.802805 0.000000 Mg\n0.197195 0.823344 0.000000 Mg\n0.802805 0.626149 0.000000 Mg\n0.823344 0.197195 0.000000 Mg\n0.373851 0.176656 0.000000 Mg\n0.358328 0.482426 0.500000 Mg\n0.517574 0.875902 0.500000 Mg\n0.124098 0.641672 0.500000 Mg\n0.875902 0.517574 0.500000 Mg\n0.641672 0.124098 0.500000 Mg\n0.482426 0.358328 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.825487 0.825487 0.000000 Ge\n0.174513 0.000000 0.000000 Ge\n0.000000 0.174513 0.000000 Ge\n0.167739 0.481320 0.500000 Ge\n0.518680 0.686420 0.500000 Ge\n0.313580 0.832261 0.500000 Ge\n0.686420 0.518680 0.500000 Ge\n0.832261 0.313580 0.500000 Ge\n0.481320 0.167739 0.500000 Ge\n0.365116 0.365116 0.000000 Ge\n0.634884 0.000000 0.000000 Ge\n0.000000 0.634884 0.000000 Ge\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ge-Mg-Sr",
"density": 3.5484711530442334,
"density_atomic": 0.04342453127061516,
"volume": 829.0244925305792,
"volume_molar": 13.868061631963101,
"formula_full": "Sr5 Mg19 Ge12",
"formula_reduced": "Sr5Mg19Ge12",
"formula_anonymous": "A5B12C19",
"energy": -108.4857056,
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"spacegroup": 189
},
{
"id": "mp-1182193",
"created_at": "2022-09-04T14:41:07.626350Z",
"structure_string": "K4 Na2 Te2 O24\n1.0\n2.879260 11.630079 0.000000\n-2.879260 11.630079 0.000000\n0.000000 3.286385 8.566698\nK Na Te O\n4 2 2 24\ndirect\n0.495871 0.495871 0.258889 K\n0.504129 0.504129 0.741111 K\n0.173810 0.173810 0.454643 K\n0.826190 0.826190 0.545357 K\n0.680673 0.680673 0.116516 Na\n0.319327 0.319327 0.883484 Na\n0.929379 0.929379 0.072596 Te\n0.070621 0.070621 0.927404 Te\n0.224831 0.775169 0.000000 O\n0.775169 0.224831 0.000000 O\n0.175973 0.563810 0.170719 O\n0.436190 0.824027 0.829281 O\n0.824027 0.436190 0.829281 O\n0.563810 0.175973 0.170719 O\n0.906493 0.906493 0.902232 O\n0.093507 0.093507 0.097768 O\n0.078617 0.078617 0.719802 O\n0.921383 0.921383 0.280198 O\n0.774535 0.774535 0.897143 O\n0.225465 0.225465 0.102857 O\n0.605272 0.605272 0.451112 O\n0.394728 0.394728 0.548888 O\n0.861919 0.643405 0.282059 O\n0.356595 0.138081 0.717941 O\n0.138081 0.356595 0.717941 O\n0.643405 0.861919 0.282059 O\n0.803480 0.410226 0.367001 O\n0.589774 0.196520 0.632999 O\n0.196520 0.589774 0.632999 O\n0.410226 0.803480 0.367001 O\n0.623592 0.623592 0.926899 O\n0.376408 0.376408 0.073101 O\n",
"nsites": 32,
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],
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"formula_full": "K4 Na2 Te2 O24",
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"spacegroup": 12
},
{
"id": "mp-1018809",
"created_at": "2022-09-04T14:41:07.630117Z",
"structure_string": "Mo2 S4\n1.0\n1.596459 -2.765148 0.000000\n1.596459 2.765148 0.000000\n0.000000 0.000000 13.982768\nMo S\n2 4\ndirect\n0.000000 0.000000 0.250000 Mo\n0.000000 0.000000 0.750000 Mo\n0.333333 0.666667 0.362009 S\n0.666667 0.333333 0.637991 S\n0.666667 0.333333 0.862009 S\n0.333333 0.666667 0.137991 S\n",
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"formula_full": "Mo2 S4",
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"spacegroup": 194
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{
"id": "mp-1046197",
"created_at": "2022-09-04T14:41:07.633747Z",
"structure_string": "Sr4 Cu4 Te2 O14\n1.0\n-2.572432 2.604208 13.549291\n2.572432 -2.604208 13.549291\n2.572432 2.604208 -13.549291\nSr Cu Te O\n4 4 2 14\ndirect\n0.642238 0.618511 0.983052 Sr\n0.357762 0.340814 0.976273 Sr\n0.135459 0.118511 0.976273 Sr\n0.864541 0.840814 0.983052 Sr\n0.560253 0.039005 0.479015 Cu\n0.439747 0.918762 0.478752 Cu\n0.059990 0.539005 0.478752 Cu\n0.940010 0.418762 0.479015 Cu\n0.247197 0.754919 0.502116 Te\n0.752803 0.254919 0.507722 Te\n0.874844 0.629179 0.004022 O\n0.125156 0.129179 0.754335 O\n0.326352 0.305322 0.480475 O\n0.673648 0.154123 0.978970 O\n0.324847 0.805322 0.978970 O\n0.675153 0.654123 0.480475 O\n0.824971 0.803687 0.478297 O\n0.175029 0.653327 0.978717 O\n0.825390 0.303687 0.978717 O\n0.174610 0.153327 0.478297 O\n0.160853 0.666232 0.474459 O\n0.839147 0.313606 0.505378 O\n0.691773 0.166232 0.505378 O\n0.308227 0.813606 0.474459 O\n",
"nsites": 24,
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{
"id": "mp-1120746",
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"structure_string": "Te4 Mo2\n1.0\n3.459864 0.000000 0.000000\n0.000000 6.385132 0.000000\n0.000000 0.001971 36.461405\nTe Mo\n4 2\ndirect\n0.250000 0.578548 0.943129 Te\n0.750000 0.421452 0.056871 Te\n0.750000 0.070196 0.959385 Te\n0.250000 0.929804 0.040615 Te\n0.250000 0.318866 0.002599 Mo\n0.750000 0.681134 0.997401 Mo\n",
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{
"id": "mp-1181217",
"created_at": "2022-09-04T14:41:07.640152Z",
"structure_string": "Hg2 I6 N2 O2\n1.0\n5.877621 4.826838 0.021170\n-5.877621 4.826838 -0.021170\n0.056877 0.000000 8.410244\nHg I N O\n2 6 2 2\ndirect\n0.346735 0.517807 0.624350 Hg\n0.482193 0.653265 0.124350 Hg\n0.571488 0.424872 0.876235 I\n0.575128 0.428512 0.376235 I\n0.022574 0.264721 0.628065 I\n0.735279 0.977426 0.128065 I\n0.354366 0.892542 0.644023 I\n0.107458 0.645634 0.144023 I\n0.005400 0.898070 0.657444 N\n0.101930 0.994600 0.157444 N\n0.184209 0.079298 0.059464 O\n0.920702 0.815791 0.559464 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Hg",
"I",
"N",
"O"
],
"chemical_system": "Hg-I-N-O",
"density": 4.254494150309548,
"density_atomic": 0.025147159229976467,
"volume": 477.19107714144894,
"volume_molar": 23.947598633015204,
"formula_full": "Hg2 I6 N2 O2",
"formula_reduced": "HgI3NO",
"formula_anonymous": "ABCD3",
"energy": -40.67079197,
"energy_per_atom": -3.389232664166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.02279197,
"band_gap": 0.8361000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.627000Z",
"spacegroup": 9
},
{
"id": "mp-1233429",
"created_at": "2022-09-04T14:41:07.643172Z",
"structure_string": "Mg1 Ni9 O13\n1.0\n2.944636 -0.002288 0.001603\n-1.476694 4.880472 -0.770221\n0.009352 -0.032274 16.259072\nMg Ni O\n1 9 13\ndirect\n0.430804 0.871644 0.312545 Mg\n0.500989 0.998996 0.518445 Ni\n0.641581 0.285536 0.040785 Ni\n0.346173 0.692751 0.952568 Ni\n0.743679 0.484873 0.435411 Ni\n0.250914 0.498410 0.603849 Ni\n0.918532 0.840086 0.117950 Ni\n0.059203 0.117329 0.879174 Ni\n0.119892 0.243577 0.236612 Ni\n0.002827 0.000145 0.678928 Ni\n0.994544 0.989976 0.992023 O\n0.903914 0.817101 0.237298 O\n0.120809 0.238720 0.777594 O\n0.289528 0.581705 0.065315 O\n0.694417 0.389188 0.925644 O\n0.577810 0.159580 0.149343 O\n0.433613 0.865402 0.852351 O\n0.642910 0.288943 0.317371 O\n0.391581 0.775341 0.705886 O\n0.369905 0.736124 0.417401 O\n0.613248 0.226207 0.630376 O\n0.133881 0.264432 0.488332 O\n0.881746 0.758934 0.568965 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 5.407778374807151,
"density_atomic": 0.09848652616795904,
"volume": 233.53448329343826,
"volume_molar": 6.11468491611719,
"formula_full": "Mg1 Ni9 O13",
"formula_reduced": "MgNi9O13",
"formula_anonymous": "AB9C13",
"energy": -140.86537432,
"energy_per_atom": -6.124581492173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.06537432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1386909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.596000Z",
"spacegroup": 8
}
]
}