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{
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{
"id": "mp-782643",
"created_at": "2022-09-04T14:43:21.303148Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n5.264043 0.000000 0.000000\n-2.605077 5.613737 0.000000\n-0.248822 -1.171421 12.872709\nLi Mn B O\n5 6 6 18\ndirect\n0.811457 0.935929 0.253027 Li\n0.864246 0.413858 0.070083 Li\n0.523497 0.734027 0.411563 Li\n0.480889 0.271060 0.591071 Li\n0.193569 0.063348 0.748069 Li\n0.266979 0.891258 0.127596 Mn\n0.393912 0.441028 0.199827 Mn\n0.061649 0.774003 0.533153 Mn\n0.943499 0.229623 0.463782 Mn\n0.600285 0.561064 0.811111 Mn\n0.747300 0.117766 0.866148 Mn\n0.720132 0.788234 0.024730 B\n0.958833 0.571925 0.307145 B\n0.621517 0.902083 0.643970 B\n0.376260 0.095552 0.356979 B\n0.026831 0.406999 0.690824 B\n0.292274 0.230901 0.976918 B\n0.938232 0.726209 0.018651 O\n0.602399 0.804224 0.118505 O\n0.443758 0.243249 0.068221 O\n0.057339 0.535101 0.211758 O\n0.721349 0.613617 0.313933 O\n0.109470 0.575763 0.398940 O\n0.725013 0.867577 0.549215 O\n0.225703 0.090253 0.265873 O\n0.384656 0.943561 0.649114 O\n0.614586 0.054589 0.352244 O\n0.771585 0.905801 0.736333 O\n0.277840 0.133038 0.453289 O\n0.897623 0.425788 0.598570 O\n0.276588 0.386448 0.691494 O\n0.881435 0.398902 0.781371 O\n0.594792 0.815172 0.930679 O\n0.404454 0.207680 0.882179 O\n0.043385 0.253788 0.981562 O\n",
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"spacegroup": 1
},
{
"id": "mp-1232371",
"created_at": "2022-09-04T14:43:20.514294Z",
"structure_string": "La8 Si8 P24\n1.0\n5.722235 0.000000 0.000000\n0.000000 5.801050 0.000000\n0.000000 0.000000 25.793792\nLa Si P\n8 8 24\ndirect\n0.002127 0.999855 0.591505 La\n0.002127 0.499855 0.908495 La\n0.997873 0.500145 0.091505 La\n0.497873 0.499855 0.408495 La\n0.997873 0.000145 0.408495 La\n0.502127 0.500145 0.591505 La\n0.502127 0.000145 0.908495 La\n0.497873 0.999855 0.091505 La\n0.919060 0.414927 0.707206 Si\n0.580940 0.414927 0.207206 Si\n0.919060 0.914927 0.792794 Si\n0.080940 0.085073 0.207206 Si\n0.419060 0.585073 0.792794 Si\n0.080940 0.585073 0.292794 Si\n0.419060 0.085073 0.707206 Si\n0.580940 0.914927 0.292794 Si\n0.251745 0.748496 0.000129 P\n0.026144 0.544267 0.786764 P\n0.526144 0.455733 0.713236 P\n0.026144 0.044267 0.713236 P\n0.495743 0.003596 0.373691 P\n0.495743 0.503596 0.126309 P\n0.248255 0.748496 0.500129 P\n0.748255 0.751504 0.500129 P\n0.473856 0.544267 0.286764 P\n0.504257 0.496404 0.873691 P\n0.748255 0.251504 0.999871 P\n0.995743 0.496404 0.373691 P\n0.004257 0.003596 0.873691 P\n0.526144 0.955733 0.786764 P\n0.973856 0.455733 0.213236 P\n0.751745 0.251504 0.499871 P\n0.504257 0.996404 0.626309 P\n0.004257 0.503596 0.626309 P\n0.473856 0.044267 0.213236 P\n0.973856 0.955733 0.286764 P\n0.995743 0.996404 0.126309 P\n0.248255 0.248496 0.999871 P\n0.251745 0.248496 0.499871 P\n0.751745 0.751504 0.000129 P\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Si",
"P"
],
"chemical_system": "La-P-Si",
"density": 4.032536915911366,
"density_atomic": 0.04671673685119861,
"volume": 856.2241863640294,
"volume_molar": 12.890756431001645,
"formula_full": "La8 Si8 P24",
"formula_reduced": "LaSiP3",
"formula_anonymous": "ABC3",
"energy": -238.48210252,
"energy_per_atom": -5.962052563,
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"updated_at": "2021-11-28T01:36:09.781000Z",
"spacegroup": 61
},
{
"id": "mp-32018",
"created_at": "2022-09-04T14:43:20.540577Z",
"structure_string": "Mn2 P8 O24\n1.0\n6.135443 8.384850 0.000000\n-6.135443 8.384850 0.000000\n0.000000 0.771883 5.088620\nMn P O\n2 8 24\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.635786 0.213698 0.181789 P\n0.303577 0.058082 0.528070 P\n0.364214 0.786302 0.818211 P\n0.213698 0.635786 0.181789 P\n0.696423 0.941918 0.471930 P\n0.058082 0.303577 0.528070 P\n0.786302 0.364214 0.818211 P\n0.941918 0.696423 0.471930 P\n0.284085 0.913334 0.617813 O\n0.556367 0.158572 0.012174 O\n0.076655 0.332947 0.233459 O\n0.841428 0.443633 0.987826 O\n0.667053 0.923345 0.766541 O\n0.333168 0.560335 0.321867 O\n0.666832 0.439665 0.678133 O\n0.089879 0.401089 0.689083 O\n0.847144 0.847144 0.404652 O\n0.769232 0.230768 0.000000 O\n0.086666 0.715915 0.382187 O\n0.158572 0.556367 0.012174 O\n0.598911 0.910121 0.310917 O\n0.913334 0.284085 0.617813 O\n0.443633 0.841428 0.987826 O\n0.401089 0.089879 0.689083 O\n0.923345 0.667053 0.766541 O\n0.332947 0.076655 0.233459 O\n0.439665 0.666832 0.678133 O\n0.230768 0.769232 0.000000 O\n0.152856 0.152856 0.595348 O\n0.560335 0.333168 0.321867 O\n0.715915 0.086666 0.382187 O\n0.910121 0.598911 0.310917 O\n",
"nsites": 34,
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"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.3522198180775216,
"density_atomic": 0.06493931113190489,
"volume": 523.5657632853406,
"volume_molar": 9.27349036359165,
"formula_full": "Mn2 P8 O24",
"formula_reduced": "Mn(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -261.06620729,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:08.390000Z",
"spacegroup": 12
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{
"id": "mp-863759",
"created_at": "2022-09-04T14:43:20.547573Z",
"structure_string": "Cs1 K2 Bi1\n1.0\n0.000000 4.459468 4.459468\n4.459468 0.000000 4.459468\n4.459468 4.459468 0.000000\nCs K Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"K",
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],
"chemical_system": "Bi-Cs-K",
"density": 3.9328237717168983,
"density_atomic": 0.0225517807169683,
"volume": 177.36958558622112,
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"formula_full": "Cs1 K2 Bi1",
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"formula_anonymous": "ABC2",
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"band_gap": 0.3009999999999999,
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"updated_at": "2021-11-28T01:36:15.216000Z",
"spacegroup": 225
},
{
"id": "mp-1519762",
"created_at": "2022-09-04T14:43:20.551273Z",
"structure_string": "K4 Sr4 Pr4 Mn4 O24\n1.0\n8.462235 0.000000 0.000000\n0.000000 8.431590 0.000000\n0.000000 0.000000 8.476315\nK Sr Pr Mn O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 -0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.750000 0.250000 Mn\n0.750000 0.250000 0.250000 Mn\n0.974247 0.231896 0.266214 O\n0.025753 0.768104 0.266214 O\n0.025753 0.231896 0.733786 O\n0.974247 0.768104 0.733786 O\n0.268545 0.976295 0.215379 O\n0.268545 0.023705 0.784621 O\n0.731455 0.023705 0.215379 O\n0.731455 0.976295 0.784621 O\n0.228976 0.256149 0.974814 O\n0.771024 0.256149 0.025186 O\n0.228976 0.743851 0.025186 O\n0.771024 0.743851 0.974814 O\n0.525753 0.268104 0.233786 O\n0.474247 0.731896 0.233786 O\n0.474247 0.268104 0.766214 O\n0.525753 0.731896 0.766214 O\n0.231455 0.523705 0.284621 O\n0.231455 0.476295 0.715379 O\n0.768545 0.476295 0.284621 O\n0.768545 0.523705 0.715379 O\n0.271024 0.243851 0.525186 O\n0.728976 0.243851 0.474814 O\n0.271024 0.756149 0.474814 O\n0.728976 0.756149 0.525186 O\n",
"nsites": 40,
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],
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"density": 4.596905452076626,
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"volume": 604.7858890071785,
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"formula_full": "K4 Sr4 Pr4 Mn4 O24",
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"updated_at": "2021-11-28T01:36:11.490000Z",
"spacegroup": 48
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{
"id": "mp-1176283",
"created_at": "2022-09-04T14:43:20.563106Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.463739 10.564789 0.000000\n-1.463739 10.564789 0.000000\n0.000000 2.952677 9.336822\nLi Mn Co O\n9 2 5 16\ndirect\n0.561025 0.561025 0.694075 Li\n0.438975 0.438975 0.305925 Li\n0.313973 0.313973 0.937451 Li\n0.941093 0.941093 0.814446 Li\n0.813035 0.813035 0.439757 Li\n0.686027 0.686027 0.062549 Li\n0.186965 0.186965 0.560243 Li\n0.058907 0.058907 0.185554 Li\n0.500000 0.500000 0.000000 Li\n0.120256 0.120256 0.876806 Mn\n0.879744 0.879744 0.123194 Mn\n0.000000 0.000000 0.500000 Co\n0.749538 0.749538 0.751256 Co\n0.625142 0.625142 0.373285 Co\n0.374858 0.374858 0.626715 Co\n0.250462 0.250462 0.248744 Co\n0.654336 0.654336 0.735792 O\n0.530389 0.530389 0.353347 O\n0.402125 0.402125 0.986014 O\n0.040166 0.040166 0.843877 O\n0.904855 0.904855 0.483331 O\n0.784424 0.784424 0.105462 O\n0.279878 0.279878 0.605014 O\n0.156846 0.156846 0.226612 O\n0.469611 0.469611 0.646653 O\n0.345664 0.345664 0.264208 O\n0.215576 0.215576 0.894538 O\n0.843154 0.843154 0.773388 O\n0.720122 0.720122 0.394986 O\n0.597875 0.597875 0.013986 O\n0.095145 0.095145 0.516669 O\n0.959834 0.959834 0.156123 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1047770",
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"structure_string": "Al2 Cu2 W4 O16\n1.0\n5.678796 0.000000 0.000000\n0.000000 5.021592 0.000000\n0.000000 4.900011 9.153974\nAl Cu W O\n2 2 4 16\ndirect\n0.661952 0.500000 0.750000 Al\n0.338048 0.500000 0.250000 Al\n0.346389 0.000000 0.750000 Cu\n0.653611 0.000000 0.250000 Cu\n0.173241 0.740304 0.502767 W\n0.173241 0.259696 0.997233 W\n0.826759 0.259696 0.497233 W\n0.826759 0.740304 0.002767 W\n0.404022 0.251326 0.873274 O\n0.404022 0.748674 0.626726 O\n0.595978 0.748674 0.126726 O\n0.595978 0.251326 0.373274 O\n0.886994 0.681238 0.385638 O\n0.886994 0.318762 0.114362 O\n0.113006 0.318762 0.614362 O\n0.113006 0.681238 0.885638 O\n0.646938 0.709886 0.860323 O\n0.646938 0.290114 0.639677 O\n0.353062 0.290114 0.139677 O\n0.353062 0.709886 0.360323 O\n0.884553 0.192651 0.888821 O\n0.115447 0.807349 0.111179 O\n0.884553 0.807349 0.611179 O\n0.115447 0.192651 0.388821 O\n",
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"elements": [
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],
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"formula_full": "Al2 Cu2 W4 O16",
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{
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"created_at": "2022-09-04T14:43:20.598105Z",
"structure_string": "Li1 Pr2 Rh1\n1.0\n0.000000 3.642223 3.642223\n3.642223 0.000000 3.642223\n3.642223 3.642223 0.000000\nLi Pr Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Rh\n",
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{
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