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{
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{
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"structure_string": "Cr8 As8 O48\n1.0\n8.905710 0.000000 0.000000\n0.000000 10.030818 0.000000\n0.000000 0.000000 10.244060\nCr As O\n8 8 48\ndirect\n0.329947 0.165085 0.152294 Cr\n0.670053 0.834915 0.847706 Cr\n0.170053 0.834915 0.652294 Cr\n0.670053 0.665085 0.347706 Cr\n0.829947 0.165085 0.347706 Cr\n0.329947 0.334915 0.652294 Cr\n0.829947 0.334915 0.847706 Cr\n0.170053 0.665085 0.152294 Cr\n0.031572 0.360336 0.154262 As\n0.968428 0.639664 0.845738 As\n0.468428 0.639664 0.654262 As\n0.968428 0.860336 0.345738 As\n0.531572 0.360336 0.345738 As\n0.031572 0.139664 0.654262 As\n0.531572 0.139664 0.845738 As\n0.468428 0.860336 0.154262 As\n0.487909 0.031934 0.155060 O\n0.512091 0.968066 0.844940 O\n0.012091 0.968066 0.655060 O\n0.512091 0.531934 0.344940 O\n0.987909 0.031934 0.344940 O\n0.487909 0.468066 0.655060 O\n0.987909 0.468066 0.844940 O\n0.012091 0.531934 0.155060 O\n0.217551 0.328012 0.117215 O\n0.782449 0.671988 0.882785 O\n0.282449 0.671988 0.617215 O\n0.782449 0.828012 0.382785 O\n0.717551 0.328012 0.382785 O\n0.217551 0.171988 0.617215 O\n0.717551 0.171988 0.882785 O\n0.282449 0.828012 0.117215 O\n0.407799 0.294027 0.458383 O\n0.592201 0.705973 0.541617 O\n0.092201 0.705973 0.958383 O\n0.592201 0.794027 0.041617 O\n0.907799 0.294027 0.041617 O\n0.407799 0.205973 0.958383 O\n0.907799 0.205973 0.541617 O\n0.092201 0.794027 0.458383 O\n0.212564 0.076338 0.057199 O\n0.787436 0.923662 0.942801 O\n0.287436 0.923662 0.557199 O\n0.787436 0.576338 0.442801 O\n0.712564 0.076338 0.442801 O\n0.212564 0.423662 0.557199 O\n0.712564 0.423662 0.942801 O\n0.287436 0.576338 0.057199 O\n0.266241 0.136862 0.295054 O\n0.733759 0.863138 0.704946 O\n0.233759 0.863138 0.795054 O\n0.733759 0.636862 0.204946 O\n0.766241 0.136862 0.204946 O\n0.266241 0.363138 0.795054 O\n0.766241 0.363138 0.704946 O\n0.233759 0.636862 0.295054 O\n0.989980 0.292365 0.304968 O\n0.010020 0.707635 0.695032 O\n0.510020 0.707635 0.804968 O\n0.010020 0.792365 0.195032 O\n0.489980 0.292365 0.195032 O\n0.989980 0.207635 0.804968 O\n0.489980 0.207635 0.695032 O\n0.510020 0.792365 0.304968 O\n",
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"formula_full": "Cr8 As8 O48",
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{
"id": "mp-1034646",
"created_at": "2022-09-04T14:42:46.124196Z",
"structure_string": "Na1 Mg14 Si1 O16\n1.0\n8.580960 0.000000 0.000000\n0.000000 8.500131 0.000000\n0.000000 0.000000 4.305260\nNa Mg Si O\n1 14 1 16\ndirect\n-0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.256219 0.500000 Mg\n-0.000000 0.743781 0.500000 Mg\n0.500000 0.252259 0.500000 Mg\n0.500000 0.747741 0.500000 Mg\n0.251186 -0.000000 0.500000 Mg\n0.247626 0.500000 0.500000 Mg\n0.748814 -0.000000 0.500000 Mg\n0.752374 0.500000 0.500000 Mg\n0.251951 0.254578 -0.000000 Mg\n0.251951 0.745422 0.000000 Mg\n0.748049 0.254578 0.000000 Mg\n0.748049 0.745422 0.000000 Mg\n-0.000000 0.000000 0.000000 Si\n0.242314 0.000000 0.000000 O\n0.263203 0.500000 0.000000 O\n0.757686 0.000000 0.000000 O\n0.736797 0.500000 0.000000 O\n0.248645 0.248481 0.500000 O\n0.248645 0.751519 0.500000 O\n0.751355 0.248481 0.500000 O\n0.751355 0.751519 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.220779 -0.000000 O\n-0.000000 0.779221 0.000000 O\n0.500000 0.244873 0.000000 O\n0.500000 0.755127 -0.000000 O\n",
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"formula_full": "Na1 Mg14 Si1 O16",
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{
"id": "mp-1206891",
"created_at": "2022-09-04T14:42:46.134320Z",
"structure_string": "Rh2 I6\n1.0\n5.999073 3.470040 0.000000\n-5.999073 3.470040 0.000000\n0.000000 2.319922 6.869552\nRh I\n2 6\ndirect\n0.833272 0.166728 0.000000 Rh\n0.166728 0.833272 0.000000 Rh\n0.426239 0.068880 0.220553 I\n0.573761 0.931120 0.779447 I\n0.931120 0.573761 0.779447 I\n0.068880 0.426239 0.220553 I\n0.782393 0.782393 0.220787 I\n0.217607 0.217607 0.779213 I\n",
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{
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"structure_string": "Eu2 S4\n1.0\n3.899392 0.000000 0.000000\n0.000000 3.899392 0.000000\n0.000000 0.000000 8.586979\nEu S\n2 4\ndirect\n0.000000 0.500000 0.713041 Eu\n0.500000 0.000000 0.286959 Eu\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.500000 0.365442 S\n0.500000 0.000000 0.634558 S\n",
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{
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{
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"structure_string": "Nd8 Co2 Si8 C8 O44\n1.0\n5.744210 0.000000 0.000000\n0.000000 11.763077 0.000000\n0.000000 3.668891 14.278319\nNd Co Si C O\n8 2 8 8 44\ndirect\n0.966366 0.711094 0.912594 Nd\n0.033634 0.288906 0.087406 Nd\n0.466366 0.288906 0.587406 Nd\n0.533634 0.711094 0.412594 Nd\n0.054430 0.706480 0.669960 Nd\n0.945570 0.293520 0.330040 Nd\n0.554430 0.293520 0.830040 Nd\n0.445570 0.706480 0.169960 Nd\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.029292 0.430106 0.865768 Si\n0.970708 0.569894 0.134232 Si\n0.529292 0.569894 0.634232 Si\n0.470708 0.430106 0.365768 Si\n0.515348 0.714682 0.793910 Si\n0.484652 0.285318 0.206090 Si\n0.015348 0.285318 0.706090 Si\n0.984652 0.714682 0.293910 Si\n0.500000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.251179 0.980257 0.831966 C\n0.748821 0.019743 0.168034 C\n0.751179 0.019743 0.668034 C\n0.248821 0.980257 0.331966 C\n0.500000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.449419 0.624776 0.724059 O\n0.550581 0.375224 0.275941 O\n0.949419 0.375224 0.775941 O\n0.050581 0.624776 0.224059 O\n0.499012 0.894637 0.523082 O\n0.500988 0.105363 0.476918 O\n0.999012 0.105363 0.976918 O\n0.000988 0.894637 0.023082 O\n0.326838 0.622300 0.555216 O\n0.673162 0.377700 0.444784 O\n0.826838 0.377700 0.944784 O\n0.173162 0.622300 0.055216 O\n0.047395 0.967690 0.839995 O\n0.952605 0.032310 0.160005 O\n0.547395 0.032310 0.660005 O\n0.452605 0.967690 0.339995 O\n0.265853 0.784170 0.788613 O\n0.734147 0.215830 0.211387 O\n0.765853 0.215830 0.711387 O\n0.234147 0.784170 0.288613 O\n0.953402 0.007925 0.667827 O\n0.046598 0.992075 0.332173 O\n0.453402 0.992075 0.832173 O\n0.546598 0.007925 0.167827 O\n0.082432 0.347748 0.597572 O\n0.917568 0.652252 0.402428 O\n0.582432 0.652252 0.902428 O\n0.417568 0.347748 0.097572 O\n0.000397 0.893545 0.525542 O\n0.999603 0.106455 0.474458 O\n0.500397 0.106455 0.974458 O\n0.499603 0.893545 0.025542 O\n0.279374 0.377181 0.907691 O\n0.720626 0.622819 0.092309 O\n0.779374 0.622819 0.592309 O\n0.220626 0.377181 0.407691 O\n0.757644 0.782059 0.752570 O\n0.242356 0.217941 0.247430 O\n0.257644 0.217941 0.747430 O\n0.742356 0.782059 0.252570 O\n0.522196 0.427760 0.673301 O\n0.477804 0.572240 0.326699 O\n0.022196 0.572240 0.826699 O\n0.977804 0.427760 0.173301 O\n",
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"elements": [
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],
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"density": 3.952718074199984,
"density_atomic": 0.07255539501377008,
"volume": 964.7800826763455,
"volume_molar": 8.300059229030557,
"formula_full": "Nd8 Co2 Si8 C8 O44",
"formula_reduced": "Nd4CoSi4(C2O11)2",
"formula_anonymous": "AB4C4D4E22",
"energy": -570.1982213800001,
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"energy_above_hull": null,
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"energy_uncorrected": -536.69422138,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:56.552000Z",
"spacegroup": 14
},
{
"id": "mp-1181307",
"created_at": "2022-09-04T14:42:46.129788Z",
"structure_string": "La2 Co2 O6\n1.0\n6.952465 7.924913 0.000000\n-6.952465 7.924913 0.000000\n0.000000 1.252809 6.176299\nLa Co O\n2 2 6\ndirect\n0.497310 0.502690 0.250000 La\n0.502690 0.497310 0.750000 La\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.033174 0.501266 0.574503 O\n0.944654 0.055346 0.750000 O\n0.498734 0.966826 0.925497 O\n0.966826 0.498734 0.425497 O\n0.055346 0.944654 0.250000 O\n0.501266 0.033174 0.074503 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Co-La-O",
"density": 1.1995945378958581,
"density_atomic": 0.014692928915751744,
"volume": 680.5994949910478,
"volume_molar": 40.98665960021005,
"formula_full": "La2 Co2 O6",
"formula_reduced": "LaCoO3",
"formula_anonymous": "ABC3",
"energy": -50.67580595,
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"updated_at": "2021-11-28T01:35:50.826000Z",
"spacegroup": 15
},
{
"id": "mp-752801",
"created_at": "2022-09-04T14:42:46.137451Z",
"structure_string": "Li3 Mn2 C4 O12\n1.0\n5.366271 0.000000 0.000000\n-2.636233 -5.870984 0.000000\n-2.560105 0.184579 -8.228597\nLi Mn C O\n3 2 4 12\ndirect\n0.509720 0.979755 0.348632 Li\n0.179157 0.017839 0.646450 Li\n0.290229 0.523581 0.858424 Li\n0.630263 0.492630 0.493250 Mn\n0.911168 0.005445 0.004448 Mn\n0.365941 0.412793 0.210248 C\n0.903915 0.906587 0.300268 C\n0.697747 0.092752 0.702123 C\n0.747236 0.592488 0.789128 C\n0.220229 0.362138 0.062942 O\n0.698737 0.946065 0.195821 O\n0.274475 0.466539 0.319079 O\n0.619318 0.411718 0.269503 O\n0.120045 0.927399 0.254293 O\n0.885052 0.849717 0.448347 O\n0.589085 0.146681 0.554852 O\n0.954673 0.100237 0.751124 O\n0.496500 0.528665 0.676861 O\n0.951614 0.589422 0.740034 O\n0.545885 0.030802 0.803583 O\n0.764454 0.651111 0.929051 O\n",
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"formula_full": "Li3 Mn2 C4 O12",
"formula_reduced": "Li3Mn2(CO3)4",
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"updated_at": "2021-11-28T01:35:50.847000Z",
"spacegroup": 1
},
{
"id": "mp-1174783",
"created_at": "2022-09-04T14:42:46.140367Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.036256 2.590846 0.000000\n-10.036256 2.590846 0.000000\n0.000000 1.936864 4.808566\nLi Mn Co O\n8 2 4 14\ndirect\n0.930964 0.069036 0.500000 Li\n0.356835 0.643165 0.500000 Li\n0.780931 0.219069 0.500000 Li\n0.212606 0.787394 0.500000 Li\n0.641182 0.358818 0.500000 Li\n0.073585 0.926415 0.500000 Li\n0.503779 0.496221 0.500000 Li\n0.573272 0.426728 0.000000 Li\n0.000094 0.999906 0.000000 Mn\n0.856381 0.143619 0.000000 Mn\n0.429756 0.570244 0.000000 Co\n0.284431 0.715569 0.000000 Co\n0.712699 0.287301 0.000000 Co\n0.143040 0.856960 0.000000 Co\n0.700737 0.846976 0.236511 O\n0.109973 0.396304 0.204420 O\n0.561072 0.984899 0.231049 O\n0.991240 0.556494 0.231398 O\n0.409142 0.111813 0.225313 O\n0.849763 0.714885 0.238575 O\n0.242130 0.252242 0.208593 O\n0.153024 0.299263 0.763489 O\n0.603696 0.890027 0.795580 O\n0.015101 0.438928 0.768951 O\n0.443506 0.008760 0.768602 O\n0.888187 0.590858 0.774687 O\n0.285115 0.150237 0.761425 O\n0.747758 0.757870 0.791407 O\n",
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"elements": [
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"density": 4.151064378890419,
"density_atomic": 0.11196934160747642,
"volume": 250.06845264981342,
"volume_molar": 5.3783836481877545,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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}
]
}