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{
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{
"id": "mp-1208426",
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"structure_string": "Tm2 Ga12\n1.0\n14.418349 0.000000 0.000000\n0.000000 14.418349 0.000000\n0.000000 0.000000 17.702735\nTm Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.872872 0.000000 0.351074 Ga\n0.127128 0.000000 0.351074 Ga\n0.000000 0.872872 0.351074 Ga\n0.000000 0.127128 0.648926 Ga\n0.127128 0.000000 0.648926 Ga\n0.000000 0.127128 0.351074 Ga\n0.000000 0.872872 0.648926 Ga\n0.872872 0.000000 0.648926 Ga\n0.000000 0.500000 0.158387 Ga\n0.500000 0.000000 0.158387 Ga\n0.500000 0.000000 0.841613 Ga\n0.000000 0.500000 0.841613 Ga\n",
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{
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"created_at": "2022-09-04T14:47:15.289370Z",
"structure_string": "Sr7 Ca1 Ir2 O12\n1.0\n4.846444 -4.927500 0.000000\n4.846444 4.927500 0.000000\n-0.163467 0.000000 6.909527\nSr Ca Ir O\n7 1 2 12\ndirect\n0.137627 0.862373 0.500000 Sr\n0.500000 0.137627 0.862373 Sr\n0.862373 0.500000 0.137627 Sr\n0.000000 0.365506 0.634494 Sr\n0.634494 0.000000 0.365506 Sr\n0.365506 0.634494 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.746592 0.746592 0.746592 Ir\n0.253408 0.253408 0.253408 Ir\n0.462177 0.798426 0.669045 O\n0.669045 0.462177 0.798426 O\n0.798426 0.669045 0.462177 O\n0.178224 0.308852 0.967251 O\n0.967251 0.178224 0.308852 O\n0.308852 0.967251 0.178224 O\n0.032749 0.691148 0.821776 O\n0.821776 0.032749 0.691148 O\n0.691148 0.821776 0.032749 O\n0.330955 0.201574 0.537823 O\n0.537823 0.330955 0.201574 O\n0.201574 0.537823 0.330955 O\n",
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{
"id": "mp-1216697",
"created_at": "2022-09-04T14:47:15.299606Z",
"structure_string": "Tm4 U1 S7\n1.0\n1.871085 6.348997 0.000000\n-1.871085 6.348997 0.000000\n0.000000 2.954842 11.180966\nTm U S\n4 1 7\ndirect\n0.699614 0.699614 0.187352 Tm\n0.301770 0.301770 0.811598 Tm\n0.117919 0.117919 0.577479 Tm\n0.999836 0.999836 0.997401 Tm\n0.884282 0.884282 0.423921 U\n0.739026 0.739026 0.653793 S\n0.253819 0.253819 0.348445 S\n0.041066 0.041066 0.212127 S\n0.959501 0.959501 0.784454 S\n0.502364 0.502364 0.503399 S\n0.341420 0.341420 0.050396 S\n0.659383 0.659383 0.949636 S\n",
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"structure_string": "Sr8 Pr4 Sb4 O24\n1.0\n8.531406 0.000000 0.000000\n0.000000 8.531406 -0.000000\n0.000000 -0.000000 8.531406\nSr Pr Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.215175 0.293103 0.479990 O\n0.215175 0.706897 0.520010 O\n0.784825 0.293103 0.520010 O\n0.784825 0.706897 0.479990 O\n0.293103 0.479990 0.215175 O\n0.706897 0.520010 0.215175 O\n0.293103 0.520010 0.784825 O\n0.706897 0.479990 0.784825 O\n0.479990 0.215175 0.293103 O\n0.520010 0.215175 0.706897 O\n0.520010 0.784825 0.293103 O\n0.479990 0.784825 0.706897 O\n0.284825 0.206897 0.020010 O\n0.284825 0.793103 0.979990 O\n0.715175 0.206897 0.979990 O\n0.715175 0.793103 0.020010 O\n0.206897 0.020010 0.284825 O\n0.793103 0.979990 0.284825 O\n0.206897 0.979990 0.715175 O\n0.793103 0.020010 0.715175 O\n0.020010 0.284825 0.206897 O\n0.979990 0.284825 0.793103 O\n0.979990 0.715175 0.206897 O\n0.020010 0.715175 0.793103 O\n",
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"structure_string": "Sm1 Mg149\n1.0\n13.865966 -8.005524 0.000000\n-0.000000 16.011047 -0.000000\n-0.000000 0.000000 15.643950\nSm Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Sm\n0.600087 0.200176 -0.000000 Mg\n0.401436 0.200717 -0.000000 Mg\n0.799283 0.200718 -0.000000 Mg\n0.003199 0.205871 -0.000000 Mg\n0.202672 0.205872 -0.000000 Mg\n0.600087 0.399912 -0.000000 Mg\n0.799824 0.399913 -0.000000 Mg\n0.000187 0.400404 -0.000000 Mg\n0.400217 0.400404 -0.000000 Mg\n0.201723 0.403447 -0.000000 Mg\n0.799283 0.598564 -0.000000 Mg\n0.000187 0.599783 -0.000000 Mg\n0.599597 0.599784 -0.000000 Mg\n0.399695 0.600305 -0.000000 Mg\n0.200610 0.600305 -0.000000 Mg\n0.003199 0.797327 -0.000000 Mg\n0.794128 0.797327 -0.000000 Mg\n0.201723 0.798277 -0.000000 Mg\n0.596553 0.798277 -0.000000 Mg\n0.399695 0.799390 -0.000000 Mg\n0.794128 0.996801 -0.000000 Mg\n0.202672 0.996801 -0.000000 Mg\n0.400217 0.999813 -0.000000 Mg\n0.599597 0.999813 -0.000000 Mg\n0.868237 0.131763 0.164450 Mg\n0.263525 0.131763 0.164450 Mg\n0.868237 0.736475 0.164450 Mg\n0.666666 0.333333 0.166051 Mg\n0.667429 0.132970 0.166502 Mg\n0.465542 0.132970 0.166502 Mg\n0.867030 0.332571 0.166502 Mg\n0.465542 0.332572 0.166502 Mg\n0.867030 0.534459 0.166502 Mg\n0.667429 0.534459 0.166502 Mg\n0.466628 0.533372 0.167304 Mg\n0.066743 0.533372 0.167304 Mg\n0.466628 0.933257 0.167304 Mg\n0.267169 0.534339 0.167346 Mg\n0.267169 0.732831 0.167346 Mg\n0.465660 0.732831 0.167346 Mg\n0.267744 0.335859 0.167776 Mg\n0.068114 0.335859 0.167776 Mg\n0.664141 0.732256 0.167776 Mg\n0.068114 0.732256 0.167776 Mg\n0.664141 0.931885 0.167776 Mg\n0.267744 0.931885 0.167776 Mg\n0.068257 0.136514 0.170361 Mg\n0.863486 0.931744 0.170361 Mg\n0.068257 0.931744 0.170361 Mg\n0.399642 0.199821 0.332760 Mg\n0.800179 0.199822 0.332760 Mg\n0.800179 0.600357 0.332760 Mg\n0.599979 0.199959 0.332738 Mg\n0.599979 0.400021 0.332738 Mg\n0.800042 0.400021 0.332738 Mg\n0.799355 0.000071 0.333593 Mg\n0.200716 0.000071 0.333593 Mg\n0.200716 0.200645 0.333593 Mg\n0.999929 0.200645 0.333593 Mg\n0.999929 0.799284 0.333593 Mg\n0.799355 0.799284 0.333593 Mg\n0.599700 0.000174 0.333754 Mg\n0.400474 0.000174 0.333754 Mg\n0.999826 0.400300 0.333754 Mg\n0.400474 0.400300 0.333754 Mg\n0.599700 0.599526 0.333754 Mg\n0.999826 0.599526 0.333754 Mg\n0.400074 0.599926 0.333694 Mg\n0.199851 0.599926 0.333694 Mg\n0.400074 0.800149 0.333694 Mg\n0.200205 0.400410 0.334159 Mg\n0.200205 0.799796 0.334159 Mg\n0.599590 0.799796 0.334159 Mg\n-0.000000 -0.000000 0.334674 Mg\n0.866420 0.133579 0.500000 Mg\n0.267159 0.133580 0.500000 Mg\n0.066788 0.133578 0.500000 Mg\n0.467044 0.134223 0.500000 Mg\n0.667179 0.134223 0.500000 Mg\n0.865778 0.332822 0.500000 Mg\n0.467044 0.332822 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266737 0.333590 0.500000 Mg\n0.066853 0.333590 0.500000 Mg\n0.865778 0.532956 0.500000 Mg\n0.667179 0.532956 0.500000 Mg\n0.466999 0.533000 0.500000 Mg\n0.066000 0.533001 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866420 0.732841 0.500000 Mg\n0.066853 0.733263 0.500000 Mg\n0.666410 0.733263 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.066788 0.933212 0.500000 Mg\n0.866422 0.933212 0.500000 Mg\n0.266737 0.933148 0.500000 Mg\n0.666410 0.933148 0.500000 Mg\n0.466999 0.934000 0.500000 Mg\n-0.000000 -0.000000 0.665326 Mg\n0.200205 0.400410 0.665841 Mg\n0.200205 0.799796 0.665841 Mg\n0.599590 0.799796 0.665841 Mg\n0.400074 0.599926 0.666306 Mg\n0.199851 0.599926 0.666306 Mg\n0.400074 0.800149 0.666306 Mg\n0.599700 0.000174 0.666246 Mg\n0.400474 0.000174 0.666246 Mg\n0.999826 0.400300 0.666246 Mg\n0.400474 0.400300 0.666246 Mg\n0.599700 0.599526 0.666246 Mg\n0.999826 0.599526 0.666246 Mg\n0.799355 0.000071 0.666407 Mg\n0.200716 0.000071 0.666407 Mg\n0.200716 0.200645 0.666407 Mg\n0.999929 0.200645 0.666407 Mg\n0.999929 0.799284 0.666407 Mg\n0.799355 0.799284 0.666407 Mg\n0.599979 0.199959 0.667262 Mg\n0.599979 0.400021 0.667262 Mg\n0.800042 0.400021 0.667262 Mg\n0.399642 0.199821 0.667240 Mg\n0.800179 0.199822 0.667240 Mg\n0.800179 0.600357 0.667240 Mg\n0.068257 0.136514 0.829639 Mg\n0.863486 0.931744 0.829639 Mg\n0.068257 0.931744 0.829639 Mg\n0.267744 0.335859 0.832224 Mg\n0.068114 0.335859 0.832224 Mg\n0.664141 0.732256 0.832224 Mg\n0.068114 0.732256 0.832224 Mg\n0.664141 0.931885 0.832224 Mg\n0.267744 0.931885 0.832224 Mg\n0.267169 0.534339 0.832654 Mg\n0.267169 0.732831 0.832654 Mg\n0.465660 0.732831 0.832654 Mg\n0.466628 0.533372 0.832696 Mg\n0.066743 0.533372 0.832696 Mg\n0.466628 0.933257 0.832696 Mg\n0.667429 0.132970 0.833498 Mg\n0.465542 0.132970 0.833498 Mg\n0.867030 0.332571 0.833498 Mg\n0.465542 0.332572 0.833498 Mg\n0.867030 0.534459 0.833498 Mg\n0.667429 0.534459 0.833498 Mg\n0.666666 0.333333 0.833949 Mg\n0.868237 0.131763 0.835550 Mg\n0.263525 0.131763 0.835550 Mg\n0.868237 0.736475 0.835550 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 1.8033583986390194,
"density_atomic": 0.04318918178863453,
"volume": 3473.091959326567,
"volume_molar": 13.943632434325856,
"formula_full": "Sm1 Mg149",
"formula_reduced": "SmMg149",
"formula_anonymous": "AB149",
"energy": -246.89239843,
"energy_per_atom": -1.6459493228666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.89239843,
"band_gap": 0.2118999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.527000Z",
"spacegroup": 187
},
{
"id": "mp-754639",
"created_at": "2022-09-04T14:47:15.436019Z",
"structure_string": "Fe4 Se4 O16\n1.0\n2.801837 4.218200 -0.000058\n-8.401465 4.215519 0.000151\n-0.000123 0.000000 6.738190\nFe Se O\n4 4 16\ndirect\n0.499830 0.499905 0.000104 Fe\n0.999846 0.999957 0.499938 Fe\n0.000163 0.000031 0.999986 Fe\n0.500185 0.500015 0.500059 Fe\n0.523029 0.174306 0.250017 Se\n0.022960 0.674300 0.249896 Se\n0.976967 0.325695 0.750019 Se\n0.477044 0.825700 0.750062 Se\n0.575835 0.356523 0.249924 O\n0.075785 0.856505 0.250062 O\n0.677501 0.390450 0.750059 O\n0.177582 0.890456 0.749930 O\n0.822535 0.109600 0.249962 O\n0.322403 0.609553 0.250024 O\n0.924158 0.143483 0.750084 O\n0.424171 0.643494 0.749922 O\n0.364611 0.121490 0.042327 O\n0.864522 0.621542 0.042281 O\n0.364636 0.121533 0.457785 O\n0.864455 0.621448 0.457694 O\n0.135420 0.378502 0.542264 O\n0.635536 0.878510 0.542239 O\n0.135369 0.378507 0.957688 O\n0.635457 0.878495 0.957671 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-O-Se",
"density": 4.147474486516418,
"density_atomic": 0.07538133353872233,
"volume": 318.38120756608186,
"volume_molar": 7.9889018637571745,
"formula_full": "Fe4 Se4 O16",
"formula_reduced": "FeSeO4",
"formula_anonymous": "ABC4",
"energy": -159.20794705,
"energy_per_atom": -6.633664460416667,
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"is_stable": null,
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"energy_uncorrected": -139.19194705,
"band_gap": 1.6350999999999998,
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"is_magnetic": true,
"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:38:03.605000Z",
"spacegroup": 63
},
{
"id": "mp-774651",
"created_at": "2022-09-04T14:47:15.474619Z",
"structure_string": "Li4 Zn4 As4 H8 O20\n1.0\n5.215513 0.000000 0.000000\n0.000000 8.465957 0.000000\n0.000000 0.000000 11.086212\nLi Zn As H O\n4 4 4 8 20\ndirect\n0.264131 0.675314 0.180219 Li\n0.764131 0.175314 0.319781 Li\n0.264131 0.824686 0.680219 Li\n0.764131 0.324686 0.819781 Li\n0.762846 0.868852 0.123738 Zn\n0.262846 0.368852 0.376262 Zn\n0.762846 0.631148 0.623738 Zn\n0.262846 0.131148 0.876262 Zn\n0.257709 0.079006 0.170853 As\n0.757709 0.579006 0.329147 As\n0.257709 0.420994 0.670853 As\n0.757709 0.920994 0.829147 As\n0.592574 0.451165 0.016446 H\n0.821958 0.331369 0.041151 H\n0.321958 0.831369 0.458849 H\n0.092574 0.951165 0.483554 H\n0.592574 0.048835 0.516446 H\n0.821958 0.168631 0.541151 H\n0.321958 0.668631 0.958849 H\n0.092574 0.548835 0.983554 H\n0.256234 0.588370 0.014881 O\n0.170790 0.180866 0.043415 O\n0.126990 0.891221 0.168316 O\n0.584916 0.059773 0.189622 O\n0.632286 0.677577 0.207270 O\n0.132286 0.177577 0.292730 O\n0.084916 0.559773 0.310378 O\n0.626990 0.391221 0.331684 O\n0.670790 0.680866 0.456585 O\n0.756234 0.088370 0.485119 O\n0.256234 0.911630 0.514881 O\n0.170790 0.319134 0.543415 O\n0.126990 0.608779 0.668316 O\n0.584916 0.440227 0.689622 O\n0.632286 0.822423 0.707270 O\n0.132286 0.322423 0.792730 O\n0.084916 0.940227 0.810378 O\n0.626990 0.108779 0.831684 O\n0.670790 0.819134 0.956585 O\n0.756234 0.411630 0.985119 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Li-O-Zn",
"density": 3.1111967595782746,
"density_atomic": 0.08171536435746123,
"volume": 489.50402796983553,
"volume_molar": 7.369655397553316,
"formula_full": "Li4 Zn4 As4 H8 O20",
"formula_reduced": "LiZnAsH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -227.93844377,
"energy_per_atom": -5.69846109425,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -214.19844377,
"band_gap": 3.108,
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"total_magnetization": 0.0021097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.271000Z",
"spacegroup": 33
}
]
}