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{
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{
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{
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"formula_full": "Dy2 W2 O8",
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{
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"structure_string": "Li9 Mn7 O16\n1.0\n2.870895 0.000000 0.000000\n0.000000 5.845116 0.000000\n0.000000 0.229992 17.743286\nLi Mn O\n9 7 16\ndirect\n0.500000 0.500669 0.756727 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.499331 0.243273 Li\n0.000000 0.249815 0.624073 Li\n0.000000 0.750185 0.375927 Li\n0.000000 0.255574 0.114342 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.744426 0.885658 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.254741 0.886116 Mn\n0.000000 0.745259 0.113884 Mn\n0.000000 0.751801 0.628160 Mn\n0.000000 0.248199 0.371840 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.997584 0.242949 Mn\n0.500000 0.002416 0.757051 Mn\n0.500000 0.475240 0.875894 O\n0.500000 0.981209 0.625212 O\n0.500000 0.477719 0.370669 O\n0.000000 0.231378 0.761126 O\n0.000000 0.728194 0.497640 O\n0.000000 0.225278 0.245175 O\n0.500000 0.973590 0.119794 O\n0.000000 0.747251 0.012404 O\n0.500000 0.522281 0.629331 O\n0.500000 0.018791 0.374788 O\n0.500000 0.524760 0.124106 O\n0.000000 0.271806 0.502360 O\n0.000000 0.768622 0.238874 O\n0.000000 0.252749 0.987596 O\n0.500000 0.026410 0.880206 O\n0.000000 0.774722 0.754825 O\n",
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{
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"structure_string": "Ca1 Sm1 V4 O12\n1.0\n3.759502 -3.763195 0.000000\n3.759502 3.763195 0.000000\n0.000000 0.000000 7.519233\nCa Sm V O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.252324 V\n0.000000 0.500000 0.747676 V\n0.500000 0.000000 0.252324 V\n0.500000 0.000000 0.747676 V\n0.229693 0.229693 0.244922 O\n0.229693 0.229693 0.755078 O\n0.770307 0.770307 0.244922 O\n0.770307 0.770307 0.755078 O\n0.733740 0.266260 0.751539 O\n0.733740 0.266260 0.248461 O\n0.266260 0.733740 0.751539 O\n0.266260 0.733740 0.248461 O\n0.000000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-771347",
"created_at": "2022-09-04T14:48:24.578145Z",
"structure_string": "Li11 Ti4 Fe9 O32\n1.0\n8.338335 0.000000 0.000000\n0.029352 8.362051 0.000000\n0.028988 0.043152 8.502820\nLi Ti Fe O\n11 4 9 32\ndirect\n0.498674 0.505895 0.998669 Li\n0.871339 0.377661 0.122807 Li\n0.749464 0.745632 0.247512 Li\n0.249519 0.247997 0.250586 Li\n0.120341 0.878355 0.375633 Li\n0.502896 0.003041 0.502645 Li\n0.998113 0.501005 0.502270 Li\n0.629010 0.619810 0.631126 Li\n0.748685 0.250171 0.748403 Li\n0.252869 0.746354 0.747456 Li\n0.373039 0.124433 0.866516 Li\n0.120817 0.606179 0.142168 Ti\n0.372734 0.874117 0.115978 Ti\n0.614468 0.139376 0.109762 Ti\n0.376807 0.637596 0.383237 Ti\n0.623593 0.373552 0.378909 Fe\n0.873821 0.124371 0.373121 Fe\n0.372007 0.372720 0.620331 Fe\n0.126381 0.124552 0.619079 Fe\n0.877994 0.877230 0.623181 Fe\n0.125716 0.376334 0.875221 Fe\n0.879005 0.624776 0.878925 Fe\n0.623502 0.875849 0.876249 Fe\n0.002264 0.004651 0.004808 Fe\n0.128369 0.389251 0.108078 O\n0.615566 0.883653 0.102164 O\n0.391294 0.102883 0.130018 O\n0.621586 0.359139 0.147998 O\n0.895329 0.627432 0.104297 O\n0.139865 0.865882 0.120619 O\n0.360673 0.637127 0.140598 O\n0.861738 0.120144 0.137038 O\n0.138904 0.622275 0.357843 O\n0.641535 0.140790 0.363395 O\n0.847789 0.356525 0.376553 O\n0.095145 0.127831 0.385200 O\n0.387163 0.854289 0.358856 O\n0.612161 0.594097 0.375604 O\n0.393879 0.377381 0.391034 O\n0.865561 0.895938 0.394696 O\n0.369153 0.598762 0.604510 O\n0.889810 0.109060 0.618919 O\n0.111869 0.899855 0.622181 O\n0.882312 0.655997 0.646197 O\n0.600817 0.370982 0.601745 O\n0.353205 0.144076 0.624367 O\n0.135436 0.354908 0.632238 O\n0.645993 0.878844 0.656854 O\n0.352086 0.376901 0.847060 O\n0.875751 0.869391 0.871306 O\n0.658306 0.639111 0.875444 O\n0.392327 0.870327 0.892319 O\n0.119959 0.142245 0.867945 O\n0.896358 0.395746 0.871824 O\n0.111153 0.611648 0.883716 O\n0.625944 0.115947 0.894797 O\n",
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{
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{
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{
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"structure_string": "Ba1 Ca1 Mn1 W1 O6\n1.0\n-0.000000 -4.107425 -4.107425\n4.107425 -0.000000 -4.107425\n4.107425 -4.107425 0.000000\nBa Ca Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.737325 0.262675 0.262675 O\n0.262675 0.737325 0.737325 O\n0.737325 0.262675 0.737325 O\n0.262675 0.737325 0.262675 O\n0.737325 0.737325 0.262675 O\n0.262675 0.262675 0.737325 O\n",
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{
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{
"id": "mp-772559",
"created_at": "2022-09-04T14:48:24.600913Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n5.011755 0.000000 0.000000\n-0.333407 8.648422 0.000000\n-0.018838 -0.155988 13.306189\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.751889 0.912050 0.376575 Na\n0.252791 0.752977 0.999319 Na\n0.746191 0.916353 0.864043 Li\n0.229140 0.729734 0.761758 Li\n0.224238 0.733234 0.488983 Li\n0.223137 0.727648 0.267722 Li\n0.770878 0.267782 0.734949 Li\n0.774571 0.264197 0.512151 Li\n0.772773 0.264364 0.240080 Li\n0.770549 0.265566 0.013199 Li\n0.257675 0.089902 0.131848 Li\n0.258441 0.085070 0.626623 Li\n0.773857 0.646229 0.626654 Mn\n0.772510 0.643350 0.126238 Mn\n0.223154 0.353070 0.874514 Mn\n0.229000 0.351326 0.375486 Mn\n0.712253 0.583495 0.375524 P\n0.707445 0.591155 0.872656 P\n0.287241 0.409009 0.626047 P\n0.286512 0.406600 0.126310 P\n0.726959 0.960439 0.622603 C\n0.731172 0.960945 0.127749 C\n0.265978 0.046739 0.375674 C\n0.279476 0.042902 0.868387 C\n0.347283 0.900123 0.858688 O\n0.278312 0.896278 0.376427 O\n0.977925 0.921317 0.126057 O\n0.974547 0.921322 0.622462 O\n0.539485 0.855542 0.132772 O\n0.536092 0.853795 0.620296 O\n0.782621 0.686332 0.968991 O\n0.828067 0.689082 0.784878 O\n0.824880 0.673595 0.468682 O\n0.819420 0.675666 0.283689 O\n0.396958 0.579324 0.861708 O\n0.399055 0.584194 0.376466 O\n0.195751 0.578974 0.627203 O\n0.192436 0.575395 0.132914 O\n0.808291 0.423518 0.874561 O\n0.796325 0.412822 0.373095 O\n0.600519 0.415796 0.627155 O\n0.599297 0.414262 0.123835 O\n0.178227 0.311966 0.715772 O\n0.183151 0.315981 0.532594 O\n0.188372 0.306945 0.216543 O\n0.174462 0.316921 0.032816 O\n0.468088 0.150809 0.874810 O\n0.482190 0.134335 0.375598 O\n0.030592 0.078976 0.872004 O\n0.037050 0.111487 0.374879 O\n0.668614 0.105919 0.125220 O\n0.664161 0.105190 0.624790 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7497969043416863,
"density_atomic": 0.09016187830311483,
"volume": 576.7404248742625,
"volume_molar": 6.679253885721182,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.29353201,
"energy_per_atom": -7.313337154038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.38553201,
"band_gap": 3.2964,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.668000Z",
"spacegroup": 1
},
{
"id": "mp-1181751",
"created_at": "2022-09-04T14:48:24.620964Z",
"structure_string": "H24 N8 Cl8\n1.0\n9.952927 -1.829113 -0.289822\n-1.700948 10.323827 -0.233215\n-0.316076 -0.061441 6.940673\nH N Cl\n24 8 8\ndirect\n0.327295 0.749877 0.042276 H\n0.646650 0.305122 0.468876 H\n0.223814 0.236178 0.436054 H\n0.771901 0.679916 0.161798 H\n0.039451 0.177585 0.807988 H\n0.438445 0.773575 0.244466 H\n0.546247 0.248429 0.258816 H\n0.898927 0.768892 0.747117 H\n0.695564 0.041439 0.256379 H\n0.240960 0.444257 0.778651 H\n0.298472 0.629098 0.209004 H\n0.828965 0.883086 0.654276 H\n0.727879 0.305268 0.822993 H\n0.274324 0.780729 0.268398 H\n0.817338 0.738198 0.509812 H\n0.121757 0.301414 0.104556 H\n0.928808 0.696595 0.267839 H\n0.556844 0.265332 0.789482 H\n0.419478 0.763181 0.739265 H\n0.058275 0.247442 0.136888 H\n0.301048 0.843567 0.709401 H\n0.791336 0.554272 0.285305 H\n0.657351 0.422413 0.771992 H\n0.280227 0.041162 0.192801 H\n0.649575 0.323784 0.739732 N\n0.328251 0.771691 0.787493 N\n0.822881 0.658006 0.282216 N\n0.358575 0.109517 0.117789 N\n0.333947 0.731974 0.192606 N\n0.642139 0.315433 0.317948 N\n0.172188 0.489850 0.826917 N\n0.827523 0.785075 0.649427 N\n0.176998 0.891026 0.406631 Cl\n0.764929 0.247137 0.235161 Cl\n0.285821 0.098314 0.891402 Cl\n0.607465 0.659996 0.785103 Cl\n0.942081 0.155061 0.668543 Cl\n0.188641 0.611578 0.684982 Cl\n0.675593 0.910050 0.274350 Cl\n0.332038 0.344480 0.475266 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N",
"density": 1.0099733832971665,
"density_atomic": 0.057943921064849004,
"volume": 690.322630310663,
"volume_molar": 10.39305012386064,
"formula_full": "H24 N8 Cl8",
"formula_reduced": "H3NCl",
"formula_anonymous": "ABC3",
"energy": -176.81465575,
"energy_per_atom": -4.420366393749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.01465575,
"band_gap": 0.8704000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.597000Z",
"spacegroup": 1
}
]
}