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{
"id": "mp-1204596",
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"structure_string": "Ba2 P6 H20 C6 N2 O18\n1.0\n7.718792 0.060219 -0.767076\n-2.679175 8.108299 -1.780469\n0.034801 -0.048310 9.152172\nBa P H C N O\n2 6 20 6 2 18\ndirect\n0.610549 0.775404 0.444111 Ba\n0.389451 0.224596 0.555889 Ba\n0.788889 0.162771 0.819089 P\n0.211111 0.837229 0.180911 P\n0.868829 0.185300 0.406850 P\n0.131171 0.814700 0.593150 P\n0.490084 0.393493 0.187260 P\n0.509916 0.606507 0.812740 P\n0.987190 0.300441 0.700364 H\n0.012810 0.699559 0.299636 H\n0.001136 0.004117 0.286814 H\n0.998864 0.995883 0.713186 H\n0.332604 0.380489 0.970036 H\n0.667396 0.619511 0.029964 H\n0.809954 0.396101 0.099141 H\n0.190046 0.603899 0.900859 H\n0.998552 0.199523 0.045988 H\n0.001448 0.800477 0.954012 H\n0.790387 0.044309 0.039530 H\n0.209613 0.955691 0.960470 H\n0.044244 0.368551 0.272334 H\n0.955756 0.631449 0.727666 H\n0.874078 0.443254 0.353703 H\n0.125922 0.556746 0.646297 H\n0.525019 0.160861 0.012832 H\n0.474981 0.839139 0.987168 H\n0.561422 0.138394 0.204666 H\n0.438578 0.861606 0.795334 H\n0.849704 0.166421 0.020063 C\n0.150296 0.833579 0.979937 C\n0.901253 0.333842 0.288207 C\n0.098747 0.666158 0.711793 C\n0.586384 0.223587 0.130808 C\n0.413616 0.776413 0.869192 C\n0.788492 0.286098 0.132050 N\n0.211508 0.713902 0.867950 N\n0.813161 0.002986 0.729333 O\n0.186839 0.997014 0.270667 O\n0.602771 0.183980 0.793268 O\n0.397229 0.816020 0.206732 O\n0.947590 0.318165 0.804238 O\n0.052410 0.681835 0.195762 O\n0.683372 0.154745 0.454166 O\n0.316628 0.845255 0.545834 O\n0.035056 0.262574 0.531587 O\n0.964944 0.737426 0.468413 O\n0.872592 0.014419 0.305218 O\n0.127408 0.985581 0.694782 O\n0.631881 0.547698 0.169311 O\n0.368119 0.452302 0.830689 O\n0.443955 0.405636 0.344604 O\n0.556045 0.594364 0.655396 O\n0.309439 0.341792 0.067135 O\n0.690561 0.658208 0.932865 O\n",
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"volume_molar": 6.398261751583533,
"formula_full": "Ba2 P6 H20 C6 N2 O18",
"formula_reduced": "BaP3H10C3NO9",
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"energy": -344.01094537,
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"updated_at": "2021-11-28T01:37:39.236000Z",
"spacegroup": 2
},
{
"id": "mp-771017",
"created_at": "2022-09-04T14:46:30.176436Z",
"structure_string": "Tb8 W4 O24\n1.0\n5.419278 0.000000 0.000000\n0.000000 7.733576 0.000000\n0.000000 2.878679 11.161240\nTb W O\n8 4 24\ndirect\n0.737863 0.000000 0.750000 Tb\n0.262137 0.000000 0.250000 Tb\n0.188668 0.796845 0.577626 Tb\n0.811332 0.796845 0.077626 Tb\n0.683433 0.500000 0.750000 Tb\n0.316567 0.500000 0.250000 Tb\n0.188668 0.203155 0.922374 Tb\n0.811332 0.203155 0.422374 Tb\n0.254120 0.721421 0.886300 W\n0.745880 0.721421 0.386300 W\n0.254120 0.278579 0.613700 W\n0.745880 0.278579 0.113700 W\n0.039078 0.937653 0.896045 O\n0.524372 0.851261 0.930668 O\n0.960922 0.937653 0.396045 O\n0.463178 0.785830 0.728866 O\n0.475628 0.851261 0.430668 O\n0.986409 0.709390 0.771423 O\n0.536822 0.785830 0.228866 O\n0.851749 0.634179 0.547505 O\n0.363464 0.490191 0.887847 O\n0.013591 0.709390 0.271423 O\n0.363464 0.509809 0.612153 O\n0.851749 0.365821 0.952495 O\n0.148251 0.634179 0.047505 O\n0.636536 0.490191 0.387847 O\n0.986409 0.290610 0.728577 O\n0.636536 0.509809 0.112153 O\n0.148251 0.365821 0.452495 O\n0.463178 0.214170 0.771134 O\n0.013591 0.290610 0.228577 O\n0.524372 0.148739 0.569332 O\n0.536822 0.214170 0.271134 O\n0.039078 0.062347 0.603955 O\n0.475628 0.148739 0.069332 O\n0.960922 0.062347 0.103955 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 8.486893188411536,
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"formula_full": "Tb8 W4 O24",
"formula_reduced": "Tb2WO6",
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"energy": -326.65538638,
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{
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"created_at": "2022-09-04T14:46:30.190749Z",
"structure_string": "Ba1 La1 Fe1 O4\n1.0\n-2.004011 2.004011 6.499529\n2.004011 -2.004011 6.499529\n2.004011 2.004011 -6.499529\nBa La Fe O\n1 1 1 4\ndirect\n0.645210 0.645210 0.000000 Ba\n0.361502 0.361502 0.000000 La\n0.998752 0.998752 0.000000 Fe\n0.840556 0.840556 0.000000 O\n0.175535 0.175535 0.000000 O\n0.489222 0.989222 0.500000 O\n0.989222 0.489222 0.500000 O\n",
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"density": 6.299187357765392,
"density_atomic": 0.0670433891954612,
"volume": 104.40999603394,
"volume_molar": 8.982452755248978,
"formula_full": "Ba1 La1 Fe1 O4",
"formula_reduced": "BaLaFeO4",
"formula_anonymous": "ABCD4",
"energy": -54.9064846,
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"updated_at": "2021-11-28T01:37:39.973000Z",
"spacegroup": 107
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{
"id": "mp-1521426",
"created_at": "2022-09-04T14:46:30.192650Z",
"structure_string": "Sr2 Tb1 Ni1 O6\n1.0\n-0.000000 -4.049900 -4.049900\n4.049900 0.000000 -4.049900\n4.049900 -4.049900 -0.000000\nSr Tb Ni O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Ni\n0.770745 0.229255 0.229255 O\n0.229255 0.770745 0.770745 O\n0.770745 0.229255 0.770745 O\n0.229255 0.770745 0.229255 O\n0.770745 0.770745 0.229255 O\n0.229255 0.229255 0.770745 O\n",
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"elements": [
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"chemical_system": "Ni-O-Sr-Tb",
"density": 6.110354361453086,
"density_atomic": 0.07527263253924359,
"volume": 132.85040874299798,
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"formula_full": "Sr2 Tb1 Ni1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -67.96278478,
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{
"id": "mp-1210351",
"created_at": "2022-09-04T14:46:30.201951Z",
"structure_string": "Na6 Yb2 Br12\n1.0\n7.912134 0.000000 0.000000\n0.000000 7.612935 0.000000\n0.000000 7.591811 10.254918\nNa Yb Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.070885 0.736264 0.758545 Na\n0.929115 0.263736 0.241455 Na\n0.570885 0.263736 0.741455 Na\n0.429115 0.736264 0.258545 Na\n0.500000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.806965 0.736493 0.587558 Br\n0.193035 0.263507 0.412442 Br\n0.306965 0.263507 0.912442 Br\n0.693035 0.736493 0.087558 Br\n0.419531 0.905615 0.746360 Br\n0.580469 0.094385 0.253640 Br\n0.919531 0.094385 0.753640 Br\n0.080469 0.905615 0.246360 Br\n0.318615 0.614107 0.571347 Br\n0.681385 0.385893 0.428653 Br\n0.818615 0.385893 0.928653 Br\n0.181385 0.614107 0.071347 Br\n",
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"elements": [
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:46:30.217845Z",
"structure_string": "Er3 Cu4 Sn4\n1.0\n-2.230438 3.466896 7.313429\n2.230438 -3.466896 7.313429\n2.230439 3.466896 -7.313429\nEr Cu Sn\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.368918 0.868918 0.500000 Er\n0.631082 0.131082 0.500000 Er\n0.016871 0.327983 0.688889 Cu\n0.639094 0.327983 0.311111 Cu\n0.983129 0.672017 0.311111 Cu\n0.360906 0.672017 0.688889 Cu\n0.215738 0.215738 0.000000 Sn\n0.784262 0.784262 0.000000 Sn\n0.296480 0.500000 0.796480 Sn\n0.703520 0.500000 0.203520 Sn\n",
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"chemical_system": "Cu-Er-Sn",
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"volume": 226.21016038839247,
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"formula_full": "Er3 Cu4 Sn4",
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{
"id": "mp-694896",
"created_at": "2022-09-04T14:46:30.215584Z",
"structure_string": "Na4 Ca8 V12 Cu8 O48\n1.0\n-6.266460 6.266460 6.250427\n6.266460 -6.266460 6.250427\n6.266460 6.266460 -6.250427\nNa Ca V Cu O\n4 8 12 8 48\ndirect\n0.000000 0.500000 0.500000 Na\n0.750000 0.750000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.498483 0.625000 0.373483 Ca\n0.875000 0.501517 0.126517 Ca\n0.998483 0.625000 0.873483 Ca\n0.875000 0.001517 0.626517 Ca\n0.375000 0.748483 0.873483 Ca\n0.251517 0.125000 0.626517 Ca\n0.751517 0.125000 0.126517 Ca\n0.375000 0.248483 0.373483 Ca\n0.500000 0.500000 0.000000 V\n0.375000 0.499949 0.624949 V\n0.249949 0.625000 0.124949 V\n0.875000 0.750051 0.375051 V\n0.749949 0.625000 0.624949 V\n0.250000 0.750000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500051 0.125000 0.875051 V\n0.375000 0.999949 0.124949 V\n0.000051 0.125000 0.375051 V\n0.875000 0.250051 0.875051 V\n0.750000 0.250000 0.500000 V\n0.625000 0.375000 0.250000 Cu\n0.625000 0.375000 0.750000 Cu\n0.125000 0.375000 0.250000 Cu\n0.125000 0.375000 0.750000 Cu\n0.125000 0.875000 0.750000 Cu\n0.625000 0.875000 0.750000 Cu\n0.125000 0.875000 0.250000 Cu\n0.625000 0.875000 0.250000 Cu\n0.242382 0.479730 0.162791 O\n0.832666 0.392736 0.869676 O\n0.638800 0.487604 0.955696 O\n0.512396 0.468092 0.151196 O\n0.332666 0.462990 0.439930 O\n0.607264 0.476940 0.439930 O\n0.829591 0.566939 0.337209 O\n0.726940 0.787010 0.369676 O\n0.107264 0.667334 0.130324 O\n0.920409 0.757618 0.237348 O\n0.520270 0.683061 0.762652 O\n0.933104 0.388800 0.651196 O\n0.111200 0.566896 0.348804 O\n0.742382 0.579591 0.762652 O\n0.712990 0.773060 0.630324 O\n0.531908 0.683104 0.044304 O\n0.933061 0.670409 0.662791 O\n0.229730 0.492382 0.662791 O\n0.433061 0.770270 0.262652 O\n0.023060 0.892736 0.560070 O\n0.237604 0.888800 0.455696 O\n0.218092 0.762396 0.651196 O\n0.816896 0.968092 0.955696 O\n0.212990 0.582666 0.939930 O\n0.037010 0.167334 0.560070 O\n0.433104 0.781908 0.544304 O\n0.031908 0.987604 0.848804 O\n0.012396 0.861200 0.044304 O\n0.226940 0.857264 0.939930 O\n0.816939 0.979730 0.237348 O\n0.020270 0.257618 0.837209 O\n0.316939 0.079591 0.837209 O\n0.718092 0.066896 0.455696 O\n0.537010 0.976940 0.869676 O\n0.507618 0.170409 0.737348 O\n0.138800 0.183104 0.151196 O\n0.316896 0.361200 0.848804 O\n0.729730 0.066939 0.737348 O\n0.329591 0.992382 0.262652 O\n0.142736 0.082666 0.369676 O\n0.523060 0.962990 0.130324 O\n0.420409 0.183061 0.162791 O\n0.642736 0.273060 0.060070 O\n0.917334 0.287010 0.060070 O\n0.737604 0.281908 0.348804 O\n0.417334 0.357264 0.630324 O\n0.611200 0.262396 0.544304 O\n0.007618 0.270270 0.337209 O\n",
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"formula_full": "Na4 Ca8 V12 Cu8 O48",
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{
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