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{
"id": "mp-849652",
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"structure_string": "Li3 Ti2 Cu3 O10\n1.0\n5.128651 -0.033305 0.192835\n-1.271612 5.159853 -0.151457\n-1.381679 -2.642727 7.130683\nLi Ti Cu O\n3 2 3 10\ndirect\n0.207526 0.910339 0.385016 Li\n0.500000 0.500000 0.500000 Li\n0.792474 0.089661 0.614984 Li\n0.123380 0.698436 0.689631 Ti\n0.876620 0.301564 0.310369 Ti\n0.000000 0.500000 0.000000 Cu\n0.703532 0.875510 0.908436 Cu\n0.296468 0.124490 0.091564 Cu\n0.047253 0.051417 0.843703 O\n0.315237 0.735266 0.952011 O\n0.100258 0.315162 0.531801 O\n0.202073 0.478304 0.212137 O\n0.470725 0.852294 0.663861 O\n0.529275 0.147706 0.336139 O\n0.797927 0.521696 0.787863 O\n0.899742 0.684838 0.468199 O\n0.684763 0.264734 0.047989 O\n0.952747 0.948582 0.156297 O\n",
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{
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"formula_full": "Sm4 Cr8 O8",
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{
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"structure_string": "Pd2 F6\n1.0\n4.983794 -2.591981 0.000000\n4.983794 2.591981 0.000000\n3.635751 0.000000 4.282274\nPd F\n2 6\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.107983 0.750000 0.392017 F\n0.392017 0.107983 0.750000 F\n0.250000 0.607983 0.892017 F\n0.607983 0.892017 0.250000 F\n0.892017 0.250000 0.607983 F\n0.750000 0.392017 0.107983 F\n",
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"formula_full": "Pd2 F6",
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},
{
"id": "mp-1224357",
"created_at": "2022-09-04T14:45:11.712628Z",
"structure_string": "Ho4 Mn1 Ge8\n1.0\n0.000000 0.000000 4.000958\n4.188095 0.000000 0.000000\n0.000000 15.893984 0.000000\nHo Mn Ge\n4 1 8\ndirect\n0.250000 0.000000 0.100521 Ho\n0.250000 0.500000 0.607105 Ho\n0.750000 0.500000 0.398926 Ho\n0.750000 0.000000 0.896530 Ho\n0.250000 0.000000 0.310781 Mn\n0.250000 0.000000 0.460020 Ge\n0.250000 0.500000 0.945720 Ge\n0.750000 0.500000 0.053960 Ge\n0.750000 0.000000 0.566013 Ge\n0.250000 0.500000 0.240449 Ge\n0.250000 0.000000 0.749067 Ge\n0.750000 0.000000 0.235351 Ge\n0.750000 0.500000 0.753557 Ge\n",
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"formula_full": "Ho4 Mn1 Ge8",
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{
"id": "mp-1219894",
"created_at": "2022-09-04T14:45:11.654202Z",
"structure_string": "Pr2 In1 Ag1\n1.0\n3.812393 0.000000 0.000000\n0.000000 3.812393 0.000000\n0.000000 0.000000 7.868140\nPr In Ag\n2 1 1\ndirect\n0.500000 0.500000 0.241920 Pr\n0.500000 0.500000 0.758080 Pr\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n",
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"spacegroup": 123
},
{
"id": "mp-866134",
"created_at": "2022-09-04T14:45:11.659627Z",
"structure_string": "V1 Fe3\n1.0\n0.000000 2.861746 2.861746\n2.861746 0.000000 2.861746\n2.861746 2.861746 0.000000\nV Fe\n1 3\ndirect\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n",
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},
{
"id": "mp-1374293",
"created_at": "2022-09-04T14:45:11.663459Z",
"structure_string": "V4 Cr4 O12\n1.0\n-5.119956 0.000000 0.000000\n2.540354 4.871718 0.000000\n-0.006110 -2.693752 -8.457496\nV Cr O\n4 4 12\ndirect\n0.974629 0.120191 0.826352 V\n0.775617 0.128134 0.425649 V\n0.224383 0.871866 0.574351 V\n0.025370 0.879809 0.173648 V\n0.475515 0.628759 0.323311 Cr\n0.273238 0.622121 0.923945 Cr\n0.726762 0.377879 0.076055 Cr\n0.524485 0.371241 0.676689 Cr\n0.025558 0.772424 0.973416 O\n0.529002 0.281895 0.472834 O\n0.074466 0.127734 0.625522 O\n0.925534 0.872266 0.374478 O\n0.475119 0.027396 0.223029 O\n0.971624 0.525125 0.724189 O\n0.524881 0.972604 0.776971 O\n0.028376 0.474875 0.275811 O\n0.569080 0.623769 0.123535 O\n0.430920 0.376231 0.876465 O\n0.974442 0.227576 0.026584 O\n0.470998 0.718105 0.527166 O\n",
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"formula_full": "V4 Cr4 O12",
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{
"id": "mp-1306001",
"created_at": "2022-09-04T14:45:11.542129Z",
"structure_string": "Li8 Ni6 Sb2 O16\n1.0\n-0.005559 3.128555 -5.118432\n3.459394 4.154813 2.535809\n6.867767 -4.170822 -2.561274\nLi Ni Sb O\n8 6 2 16\ndirect\n0.997092 0.000668 0.498920 Li\n0.503320 0.499904 0.000469 Li\n0.250174 0.249974 0.249992 Li\n0.750334 0.749813 0.749973 Li\n0.250190 0.750143 0.749971 Li\n0.750648 0.250693 0.249951 Li\n0.498972 0.999887 0.499245 Li\n0.001152 0.500140 0.000355 Li\n0.749861 0.750018 0.250042 Ni\n0.250028 0.249827 0.750015 Ni\n0.249876 0.749869 0.250044 Ni\n0.749885 0.249794 0.749970 Ni\n0.498426 0.000096 0.000214 Ni\n0.001436 0.500053 0.499933 Ni\n0.997437 0.999992 0.000042 Sb\n0.502491 0.499992 0.500061 Sb\n0.482195 0.029050 0.756691 O\n0.017288 0.527217 0.256712 O\n0.017390 0.470587 0.743503 O\n0.482177 0.972703 0.243368 O\n0.238413 0.761970 0.009728 O\n0.741533 0.263242 0.499525 O\n0.261527 0.738139 0.490399 O\n0.758457 0.236716 0.000495 O\n0.261817 0.261791 0.510194 O\n0.759086 0.763175 0.998816 O\n0.000170 0.000438 0.760960 O\n0.500139 0.499668 0.261294 O\n0.238176 0.238214 0.989806 O\n0.740923 0.736841 0.501201 O\n0.499674 0.499327 0.739097 O\n0.999717 0.000067 0.239021 O\n",
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"formula_full": "Li8 Ni6 Sb2 O16",
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{
"id": "mp-1022554",
"created_at": "2022-09-04T14:45:12.054010Z",
"structure_string": "Rb1 Mg6 Zr1\n1.0\n3.421908 -5.828101 0.000000\n3.421908 5.828101 0.000000\n0.000000 0.000000 5.250080\nRb Mg Zr\n1 6 1\ndirect\n0.585783 0.414217 0.500000 Rb\n0.938769 0.598504 0.000000 Mg\n0.401496 0.061231 0.000000 Mg\n0.400944 0.599056 0.000000 Mg\n0.605305 0.923522 0.500000 Mg\n0.076478 0.394695 0.500000 Mg\n0.075284 0.924716 0.500000 Mg\n0.915940 0.084060 0.000000 Zr\n",
"nsites": 8,
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{
"id": "mp-772294",
"created_at": "2022-09-04T14:45:11.772937Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.590290 0.000000 0.000000\n0.000000 8.987466 0.000000\n0.000000 0.208320 10.395721\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.496802 0.081514 0.880192 Na\n0.503198 0.081514 0.380192 Na\n0.251334 0.260626 0.624855 Na\n0.749096 0.260632 0.624710 Na\n0.250904 0.260632 0.124710 Na\n0.748666 0.260626 0.124855 Na\n0.752092 0.739922 0.875354 Na\n0.247908 0.739922 0.375354 Na\n0.000483 0.915883 0.619790 Na\n0.999517 0.915883 0.119790 Na\n0.246187 0.728903 0.877356 Li\n0.753813 0.728903 0.377356 Li\n0.999521 0.356373 0.892719 Fe\n0.000479 0.356373 0.392719 Fe\n0.502200 0.646978 0.606729 Fe\n0.497800 0.646978 0.106729 Fe\n0.495647 0.417162 0.849068 P\n0.504353 0.417162 0.349068 P\n0.004109 0.588908 0.649576 P\n0.995891 0.588908 0.149576 P\n0.006700 0.054699 0.866071 C\n0.993300 0.054699 0.366071 C\n0.498136 0.939823 0.635566 C\n0.501864 0.939823 0.135566 C\n0.499896 0.083555 0.643135 O\n0.500104 0.083555 0.143135 O\n0.999452 0.119728 0.977245 O\n0.000548 0.119728 0.477245 O\n0.998718 0.137414 0.761528 O\n0.001282 0.137414 0.261528 O\n0.310731 0.318143 0.890149 O\n0.686528 0.326675 0.893782 O\n0.313472 0.326675 0.393782 O\n0.689269 0.318143 0.390149 O\n0.500144 0.434325 0.699709 O\n0.000378 0.433441 0.588815 O\n0.499856 0.434325 0.199709 O\n0.999622 0.433441 0.088815 O\n0.483844 0.572861 0.909594 O\n0.011954 0.572872 0.799789 O\n0.516156 0.572861 0.409594 O\n0.988046 0.572872 0.299789 O\n0.814636 0.682657 0.608148 O\n0.190340 0.681894 0.603308 O\n0.809660 0.681894 0.103308 O\n0.185364 0.682657 0.108148 O\n0.494463 0.856138 0.739545 O\n0.505537 0.856138 0.239545 O\n0.500719 0.877751 0.523325 O\n0.499281 0.877751 0.023325 O\n0.020961 0.911122 0.859943 O\n0.979039 0.911122 0.359943 O\n",
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{
"id": "mp-850531",
"created_at": "2022-09-04T14:45:11.474382Z",
"structure_string": "Mn3 Nb2 Co3 O16\n1.0\n2.886919 4.981866 0.000000\n-2.886919 4.981866 0.000000\n0.000000 0.163114 9.324520\nMn Nb Co O\n3 2 3 16\ndirect\n0.170306 0.170306 0.214756 Mn\n0.336036 0.836017 0.715648 Mn\n0.836017 0.336036 0.715648 Mn\n0.341821 0.341821 0.496837 Nb\n0.675322 0.675322 0.998955 Nb\n0.168104 0.666223 0.215106 Co\n0.666223 0.168104 0.215106 Co\n0.832840 0.832840 0.713240 Co\n0.162913 0.675354 0.599484 O\n0.482250 0.482250 0.329139 O\n0.340005 0.340005 0.112455 O\n0.996357 0.996357 0.309215 O\n0.000095 0.000095 0.813940 O\n0.675354 0.162913 0.599484 O\n0.035115 0.487254 0.330858 O\n0.487254 0.035115 0.330858 O\n0.838606 0.838606 0.102418 O\n0.167168 0.167168 0.597441 O\n0.517031 0.965995 0.831918 O\n0.965995 0.517031 0.831918 O\n0.668762 0.668762 0.608941 O\n0.330351 0.838529 0.099995 O\n0.517981 0.517981 0.832984 O\n0.838529 0.330351 0.099995 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Mn-Nb-O",
"density": 4.8501916678127275,
"density_atomic": 0.08948044197354925,
"volume": 268.21503638856063,
"volume_molar": 6.7301195961684765,
"formula_full": "Mn3 Nb2 Co3 O16",
"formula_reduced": "Mn3Nb2Co3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -193.52242767,
"energy_per_atom": -8.063434486250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.61242767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.373000Z",
"spacegroup": 8
},
{
"id": "mp-1227243",
"created_at": "2022-09-04T14:45:12.424376Z",
"structure_string": "Ca2 Np2 P4 O16\n1.0\n6.374518 0.000000 0.000000\n1.612097 6.497024 0.000000\n0.036435 0.062247 6.905442\nCa Np P O\n2 2 4 16\ndirect\n0.906985 0.286140 0.349784 Ca\n0.093015 0.713860 0.650216 Ca\n0.391541 0.780921 0.166477 Np\n0.608459 0.219079 0.833523 Np\n0.387041 0.303357 0.334981 P\n0.884621 0.806841 0.161102 P\n0.612959 0.696643 0.665019 P\n0.115379 0.193159 0.838898 P\n0.190775 0.475793 0.387023 O\n0.683798 0.977960 0.093524 O\n0.809225 0.524207 0.612977 O\n0.316202 0.022040 0.906476 O\n0.300175 0.112704 0.287520 O\n0.771187 0.633063 0.211128 O\n0.699825 0.887296 0.712480 O\n0.228813 0.366937 0.788872 O\n0.933887 0.252088 0.994112 O\n0.440347 0.747318 0.501581 O\n0.066113 0.747912 0.005888 O\n0.559653 0.252682 0.498419 O\n0.499166 0.383697 0.156758 O\n0.999163 0.886318 0.330816 O\n0.500834 0.616303 0.843242 O\n0.000837 0.113682 0.669184 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Np",
"P",
"O"
],
"chemical_system": "Ca-Np-O-P",
"density": 5.42327892389177,
"density_atomic": 0.08391854337934027,
"volume": 285.991617984977,
"volume_molar": 7.176174082023663,
"formula_full": "Ca2 Np2 P4 O16",
"formula_reduced": "CaNp(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -206.70150994,
"energy_per_atom": -8.612562914166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.70950994,
"band_gap": 0.4800999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.298000Z",
"spacegroup": 2
}
]
}