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{
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"results": [
{
"id": "mp-755824",
"created_at": "2022-09-04T14:48:16.589091Z",
"structure_string": "Li5 Fe2 Ni3 O10\n1.0\n5.083201 0.000000 0.000000\n0.774720 5.040625 0.000000\n2.448968 2.168576 6.987309\nLi Fe Ni O\n5 2 3 10\ndirect\n0.503444 0.787311 0.408485 Li\n0.500977 0.600433 0.791190 Li\n0.000000 0.500000 0.500000 Li\n0.499023 0.399567 0.208810 Li\n0.496556 0.212689 0.591515 Li\n0.006026 0.898995 0.692464 Fe\n0.993974 0.101005 0.307536 Fe\n0.500000 0.000000 0.000000 Ni\n0.998976 0.302061 0.898844 Ni\n0.001024 0.697939 0.101156 Ni\n0.233172 0.939023 0.864920 O\n0.766387 0.660862 0.955507 O\n0.757631 0.867469 0.551014 O\n0.228672 0.764652 0.237165 O\n0.224564 0.544501 0.669600 O\n0.775436 0.455499 0.330400 O\n0.771328 0.235348 0.762835 O\n0.242369 0.132531 0.448986 O\n0.233613 0.339138 0.044493 O\n0.766828 0.060977 0.135080 O\n",
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"elements": [
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"Fe",
"Ni",
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],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.47493848802594,
"density_atomic": 0.11171162626151758,
"volume": 179.03239500944943,
"volume_molar": 5.390791416734129,
"formula_full": "Li5 Fe2 Ni3 O10",
"formula_reduced": "Li5Fe2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -126.49132676,
"energy_per_atom": -6.324566338,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.447000Z",
"spacegroup": 2
},
{
"id": "mp-532403",
"created_at": "2022-09-04T14:48:16.406918Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.215530 -0.027002 2.981470\n1.712542 4.863549 2.982495\n-0.009449 0.000947 29.828886\nZn Fe O\n10 20 40\ndirect\n0.001300 0.994012 0.002214 Zn\n0.123738 0.624155 0.125591 Zn\n0.991619 0.000135 0.201646 Zn\n0.122745 0.626305 0.324957 Zn\n0.994803 0.007992 0.397919 Zn\n0.126413 0.624298 0.524674 Zn\n0.997667 0.996343 0.601174 Zn\n0.122325 0.624220 0.725368 Zn\n0.250444 0.256446 0.848510 Zn\n0.990942 0.003847 0.799937 Zn\n0.255802 0.248103 0.049557 Fe\n0.623453 0.121527 0.126010 Fe\n0.627118 0.620615 0.026271 Fe\n0.259193 0.240680 0.251906 Fe\n0.623293 0.624868 0.126023 Fe\n0.625554 0.125765 0.324881 Fe\n0.633533 0.621399 0.224706 Fe\n0.263270 0.248064 0.448065 Fe\n0.625493 0.624425 0.324877 Fe\n0.634075 0.117375 0.524587 Fe\n0.624703 0.630417 0.422912 Fe\n0.266508 0.249989 0.646978 Fe\n0.633114 0.625916 0.524681 Fe\n0.627059 0.125012 0.724368 Fe\n0.630376 0.621515 0.625249 Fe\n0.627830 0.625169 0.723401 Fe\n0.121182 0.626044 0.925715 Fe\n0.626755 0.122052 0.925313 Fe\n0.615137 0.633440 0.824192 Fe\n0.626854 0.625335 0.925198 Fe\n0.397538 0.389604 0.072593 O\n0.388188 0.375653 0.172110 O\n0.398306 0.849593 0.072444 O\n0.855459 0.389222 0.073276 O\n0.397362 0.363166 0.279002 O\n0.392050 0.865235 0.175379 O\n0.854755 0.400887 0.174955 O\n0.409300 0.374161 0.368317 O\n0.397953 0.844423 0.278873 O\n0.846669 0.870358 0.082473 O\n0.855541 0.869579 0.174830 O\n0.852101 0.370175 0.281686 O\n0.389115 0.378029 0.475294 O\n0.409480 0.875469 0.367771 O\n0.845431 0.413430 0.371494 O\n0.389525 0.856099 0.475193 O\n0.397811 0.376164 0.569038 O\n0.829380 0.875110 0.284272 O\n0.846036 0.884007 0.371380 O\n0.867472 0.381089 0.474467 O\n0.396741 0.394915 0.671556 O\n0.406136 0.855157 0.576948 O\n0.407634 0.396311 0.765820 O\n0.408609 0.847951 0.672676 O\n0.857749 0.874681 0.479110 O\n0.845883 0.407638 0.577067 O\n0.849091 0.858343 0.576606 O\n0.868631 0.383109 0.669449 O\n0.378271 0.381774 0.878973 O\n0.389500 0.880949 0.773220 O\n0.841836 0.857682 0.681990 O\n0.383044 0.380079 0.971365 O\n0.378986 0.849553 0.878512 O\n0.841513 0.411543 0.771906 O\n0.855599 0.872074 0.772931 O\n0.846918 0.384519 0.876850 O\n0.409906 0.850913 0.977528 O\n0.853714 0.406901 0.977286 O\n0.863920 0.865879 0.881323 O\n0.854556 0.853115 0.977153 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.280647143104107,
"density_atomic": 0.09233046126514487,
"volume": 758.1463261510347,
"volume_molar": 6.522376989654858,
"formula_full": "Zn10 Fe20 O40",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -495.49122705,
"energy_per_atom": -7.078446100714286,
"energy_above_hull": null,
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"energy_uncorrected": -422.89122705,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 99.9999931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.501000Z",
"spacegroup": 1
},
{
"id": "mp-762413",
"created_at": "2022-09-04T14:48:16.411460Z",
"structure_string": "Li6 Cr2 Si2 O10\n1.0\n5.097179 0.000000 0.000000\n1.627402 5.496844 0.000000\n1.508023 1.092992 5.965054\nLi Cr Si O\n6 2 2 10\ndirect\n0.510912 0.243197 0.994474 Li\n0.297377 0.447615 0.400833 Li\n0.313764 0.948591 0.396181 Li\n0.686236 0.051409 0.603819 Li\n0.702623 0.552385 0.599167 Li\n0.489088 0.756803 0.005526 Li\n0.900216 0.345210 0.213452 Cr\n0.099784 0.654790 0.786548 Cr\n0.897544 0.848945 0.215358 Si\n0.102456 0.151055 0.784642 Si\n0.644963 0.119878 0.282964 O\n0.648043 0.667865 0.280853 O\n0.157489 0.045077 0.094351 O\n0.000911 0.757661 0.475124 O\n0.159619 0.578296 0.107378 O\n0.840381 0.421704 0.892622 O\n0.999089 0.242339 0.524876 O\n0.842511 0.954923 0.905649 O\n0.351957 0.332135 0.719147 O\n0.355037 0.880122 0.717036 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.5947097078030565,
"density_atomic": 0.11966642561043968,
"volume": 167.1312558888297,
"volume_molar": 5.032439741790556,
"formula_full": "Li6 Cr2 Si2 O10",
"formula_reduced": "Li3CrSiO5",
"formula_anonymous": "ABC3D5",
"energy": -143.01249855,
"energy_per_atom": -7.1506249275,
"energy_above_hull": null,
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"band_gap": 2.678,
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"updated_at": "2021-11-28T01:38:49.842000Z",
"spacegroup": 2
},
{
"id": "mp-1236543",
"created_at": "2022-09-04T14:48:16.411840Z",
"structure_string": "Ba2 Li1 Mn2 O6\n1.0\n5.881795 0.000039 0.000106\n-2.940512 5.361958 -0.771610\n-0.000125 -0.715346 5.174136\nBa Li Mn O\n2 1 2 6\ndirect\n0.664375 0.328775 0.233235 Ba\n0.373716 0.747422 0.617049 Ba\n0.205714 0.411569 0.998494 Li\n0.000586 0.001166 0.510341 Mn\n0.978912 0.957797 0.004448 Mn\n0.837103 0.674152 0.702545 O\n0.145259 0.840152 0.220542 O\n0.694973 0.840177 0.220594 O\n0.279277 0.131989 0.810603 O\n0.144509 0.289008 0.296515 O\n0.852659 0.131959 0.810635 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Mn",
"O"
],
"chemical_system": "Ba-Li-Mn-O",
"density": 5.061147336292685,
"density_atomic": 0.06877758318706573,
"volume": 159.93583214579505,
"volume_molar": 8.755964488633733,
"formula_full": "Ba2 Li1 Mn2 O6",
"formula_reduced": "Ba2LiMn2O6",
"formula_anonymous": "AB2C2D6",
"energy": -79.31666019,
"energy_per_atom": -7.210605471818181,
"energy_above_hull": null,
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"band_gap": 1.0269,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.423000Z",
"spacegroup": 8
},
{
"id": "mp-1350689",
"created_at": "2022-09-04T14:48:16.430373Z",
"structure_string": "Mg6 Ti6 As8 O32\n1.0\n5.027243 0.000000 0.000000\n0.000000 8.140168 0.000000\n0.000000 4.311863 15.945894\nMg Ti As O\n6 6 8 32\ndirect\n0.590286 0.361005 0.208066 Mg\n0.090286 0.638995 0.291934 Mg\n0.409714 0.638995 0.791934 Mg\n0.909714 0.361005 0.708066 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.431375 0.227962 0.622183 Ti\n0.568625 0.772038 0.377817 Ti\n0.931375 0.772038 0.877817 Ti\n0.068625 0.227962 0.122183 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.997810 0.058854 0.341528 As\n0.512923 0.394921 0.395229 As\n0.012923 0.605079 0.104771 As\n0.987077 0.394921 0.895229 As\n0.002190 0.941146 0.658472 As\n0.487077 0.605079 0.604771 As\n0.502190 0.058854 0.841528 As\n0.497810 0.941146 0.158472 As\n0.430538 0.789773 0.252925 O\n0.807783 0.787935 0.975433 O\n0.372421 0.428123 0.295579 O\n0.386626 0.122856 0.186151 O\n0.627579 0.571877 0.704421 O\n0.069462 0.789773 0.752925 O\n0.872421 0.571877 0.204421 O\n0.709870 0.555547 0.881702 O\n0.682612 0.129132 0.913780 O\n0.569462 0.210227 0.747075 O\n0.113374 0.122856 0.686151 O\n0.290130 0.444453 0.118298 O\n0.292868 0.591873 0.414568 O\n0.317388 0.870868 0.086220 O\n0.683526 0.004741 0.619551 O\n0.183526 0.995259 0.880449 O\n0.792868 0.408127 0.085432 O\n0.127579 0.428123 0.795579 O\n0.182612 0.870868 0.586220 O\n0.209870 0.444453 0.618298 O\n0.816474 0.004741 0.119551 O\n0.316474 0.995259 0.380449 O\n0.192217 0.212065 0.024567 O\n0.307783 0.212065 0.524567 O\n0.707132 0.408127 0.585432 O\n0.930538 0.210227 0.247075 O\n0.613374 0.877144 0.813849 O\n0.817388 0.129132 0.413780 O\n0.692217 0.787935 0.475433 O\n0.790130 0.555547 0.381702 O\n0.207132 0.591873 0.914568 O\n0.886626 0.877144 0.313849 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Ti",
"As",
"O"
],
"chemical_system": "As-Mg-O-Ti",
"density": 3.930001553399717,
"density_atomic": 0.07968768762076449,
"volume": 652.5474832130802,
"volume_molar": 7.55717845479405,
"formula_full": "Mg6 Ti6 As8 O32",
"formula_reduced": "Mg3Ti3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -376.69318046,
"energy_per_atom": -7.24409962423077,
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"updated_at": "2021-11-28T01:38:52.837000Z",
"spacegroup": 14
},
{
"id": "mp-1233560",
"created_at": "2022-09-04T14:48:16.438131Z",
"structure_string": "Mg1 V8 O8 F8\n1.0\n-4.891916 -0.015863 -0.019258\n-0.023668 4.816637 -9.259192\n-0.031326 -4.814192 -3.088767\nMg V O F\n1 8 8 8\ndirect\n0.000075 0.737907 0.243934 Mg\n0.474153 0.266116 0.748843 V\n0.524282 0.992791 0.492697 V\n0.510911 0.737455 0.251381 V\n0.485219 0.515000 0.012924 V\n0.981358 0.236147 0.249129 V\n0.026963 0.769883 0.739367 V\n0.979935 0.475073 0.532040 V\n0.010640 0.026470 0.981821 V\n0.794499 0.319116 0.525215 O\n0.779938 0.074687 0.265370 O\n0.750571 0.821339 0.489078 O\n0.752987 0.581312 0.269514 O\n0.297494 0.435083 0.741227 O\n0.254736 0.679259 0.001856 O\n0.217718 0.927265 0.723937 O\n0.217445 0.188463 0.979974 O\n0.794064 0.589426 0.775239 F\n0.783169 0.838863 0.001449 F\n0.693653 0.085243 0.757719 F\n0.700030 0.339981 0.017020 F\n0.270227 0.905228 0.240182 F\n0.293850 0.166684 0.482191 F\n0.226263 0.664264 0.500741 F\n0.207598 0.414446 0.250962 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"V",
"O",
"F"
],
"chemical_system": "F-Mg-O-V",
"density": 4.0642362151312055,
"density_atomic": 0.0859607145352818,
"volume": 290.8305280517297,
"volume_molar": 7.005689508930579,
"formula_full": "Mg1 V8 O8 F8",
"formula_reduced": "MgV8(OF)8",
"formula_anonymous": "AB8C8D8",
"energy": -196.04414294,
"energy_per_atom": -7.8417657176,
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"band_gap": 0.6699999999999999,
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"updated_at": "2021-11-28T01:40:03.119000Z",
"spacegroup": 1
},
{
"id": "mp-759917",
"created_at": "2022-09-04T14:48:16.453953Z",
"structure_string": "Li9 Mn4 B8 O24\n1.0\n5.213710 0.000000 0.000000\n0.152958 8.797394 0.000000\n0.622193 0.146759 9.695655\nLi Mn B O\n9 4 8 24\ndirect\n0.865808 0.016691 0.681162 Li\n0.704834 0.534484 0.384565 Li\n0.899324 0.055508 0.145370 Li\n0.820994 0.349454 0.618933 Li\n0.627012 0.571206 0.837501 Li\n0.330035 0.472932 0.607686 Li\n0.383365 0.433984 0.157362 Li\n0.221828 0.968026 0.888264 Li\n0.192523 0.686510 0.372113 Li\n0.118313 0.298365 0.876951 Mn\n0.609236 0.205293 0.376177 Mn\n0.385305 0.795695 0.623027 Mn\n0.894741 0.709702 0.120972 Mn\n0.848730 0.678363 0.610375 B\n0.846738 0.367860 0.138645 B\n0.677998 0.213317 0.885142 B\n0.681919 0.863923 0.363776 B\n0.330247 0.149642 0.638251 B\n0.338422 0.789647 0.114216 B\n0.158453 0.636521 0.866351 B\n0.171113 0.294611 0.385595 B\n0.918319 0.659706 0.930356 O\n0.917282 0.333878 0.405961 O\n0.890566 0.114936 0.894057 O\n0.764915 0.360629 0.855477 O\n0.854050 0.746784 0.317903 O\n0.760918 0.010689 0.341666 O\n0.681047 0.558984 0.605308 O\n0.752573 0.820470 0.646136 O\n0.750329 0.512030 0.166846 O\n0.682153 0.249544 0.179828 O\n0.578886 0.179190 0.577802 O\n0.586993 0.829540 0.101484 O\n0.428131 0.172658 0.895594 O\n0.452717 0.817174 0.426217 O\n0.267047 0.493382 0.843291 O\n0.314183 0.754513 0.820699 O\n0.264510 0.149649 0.360756 O\n0.237712 0.010198 0.665008 O\n0.372698 0.399133 0.390576 O\n0.171884 0.277573 0.675774 O\n0.247040 0.645000 0.154309 O\n0.129830 0.884973 0.086510 O\n0.109561 0.654663 0.579054 O\n0.083933 0.333267 0.073843 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.810541059843487,
"density_atomic": 0.1011892661988936,
"volume": 444.71120001552134,
"volume_molar": 5.951363208982186,
"formula_full": "Li9 Mn4 B8 O24",
"formula_reduced": "Li9Mn4(BO3)8",
"formula_anonymous": "A4B8C9D24",
"energy": -336.71931016,
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"updated_at": "2021-11-28T01:38:46.045000Z",
"spacegroup": 1
},
{
"id": "mp-1185172",
"created_at": "2022-09-04T14:48:16.482483Z",
"structure_string": "K3 Th1\n1.0\n-2.813194 2.813194 6.653521\n2.813194 -2.813194 6.653521\n2.813194 2.813194 -6.653521\nK Th\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
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"elements": [
"K",
"Th"
],
"chemical_system": "K-Th",
"density": 2.754087746942625,
"density_atomic": 0.01899105550556849,
"volume": 210.625470439341,
"volume_molar": 31.710405765673265,
"formula_full": "K3 Th1",
"formula_reduced": "K3Th",
"formula_anonymous": "AB3",
"energy": -6.92214743,
"energy_per_atom": -1.7305368575,
"energy_above_hull": null,
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"energy_uncorrected": -6.92214743,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:50.946000Z",
"spacegroup": 139
},
{
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