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{
"id": "mp-849779",
"created_at": "2022-09-04T14:44:24.385899Z",
"structure_string": "Li4 Si24 Bi4 O56\n1.0\n-3.829527 7.799788 9.869257\n3.829527 -7.799788 9.869257\n3.829527 7.799788 -9.869257\nLi Si Bi O\n4 24 4 56\ndirect\n0.250000 0.250000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.367581 0.675710 0.043291 Si\n0.132419 0.175710 0.308129 Si\n0.833754 0.239101 0.072855 Si\n0.925169 0.110298 0.332411 Si\n0.574831 0.907242 0.185129 Si\n0.277887 0.610298 0.185129 Si\n0.222113 0.407242 0.332411 Si\n0.333754 0.260899 0.594653 Si\n0.769847 0.002279 0.475961 Si\n0.026318 0.502279 0.232432 Si\n0.473682 0.706114 0.475961 Si\n0.730153 0.206114 0.232432 Si\n0.526318 0.293886 0.524039 Si\n0.230153 0.997721 0.524039 Si\n0.973682 0.497721 0.767568 Si\n0.269847 0.793886 0.767568 Si\n0.666246 0.739101 0.405347 Si\n0.425169 0.092758 0.814871 Si\n0.777887 0.592758 0.667589 Si\n0.074831 0.889702 0.667589 Si\n0.722113 0.389702 0.814871 Si\n0.166246 0.760899 0.927145 Si\n0.867581 0.824290 0.691871 Si\n0.632419 0.324290 0.956709 Si\n0.965505 0.750000 0.215505 Bi\n0.465505 0.250000 0.215505 Bi\n0.534495 0.750000 0.784495 Bi\n0.034495 0.250000 0.784495 Bi\n0.486954 0.814592 0.173130 O\n0.358538 0.686176 0.173130 O\n0.270528 0.754840 0.025368 O\n0.418409 0.227414 0.018968 O\n0.791554 0.600559 0.018968 O\n0.136321 0.964133 0.100454 O\n0.918409 0.899441 0.190995 O\n0.291554 0.272586 0.190995 O\n0.439769 0.220392 0.532119 O\n0.311727 0.092351 0.532119 O\n0.114431 0.055292 0.539518 O\n0.484225 0.425086 0.539518 O\n0.013046 0.186176 0.327638 O\n0.141462 0.314592 0.327638 O\n0.229472 0.254840 0.484312 O\n0.984225 0.444708 0.059139 O\n0.614431 0.074914 0.059139 O\n0.803300 0.114379 0.257012 O\n0.696700 0.953712 0.311079 O\n0.357367 0.614379 0.311079 O\n0.142633 0.453712 0.257012 O\n0.811727 0.279608 0.219377 O\n0.939769 0.407649 0.219377 O\n0.540861 0.104778 0.309138 O\n0.204360 0.768277 0.309138 O\n0.959139 0.268277 0.563917 O\n0.295640 0.604778 0.563917 O\n0.363679 0.464133 0.827812 O\n0.636321 0.535867 0.172188 O\n0.704360 0.395222 0.436083 O\n0.459139 0.895222 0.690862 O\n0.795640 0.231723 0.690862 O\n0.040861 0.731723 0.436083 O\n0.188273 0.720392 0.780623 O\n0.060231 0.592351 0.780623 O\n0.303300 0.046288 0.688921 O\n0.857367 0.546288 0.742988 O\n0.642633 0.385621 0.688921 O\n0.196700 0.885621 0.742988 O\n0.015775 0.555292 0.940861 O\n0.385569 0.925086 0.940861 O\n0.770528 0.745160 0.515688 O\n0.858538 0.685408 0.672362 O\n0.986954 0.813824 0.672362 O\n0.885569 0.944708 0.460482 O\n0.515775 0.574914 0.460482 O\n0.560231 0.779608 0.467881 O\n0.688273 0.907649 0.467881 O\n0.708446 0.727414 0.809005 O\n0.081591 0.100559 0.809005 O\n0.863679 0.035867 0.899546 O\n0.581591 0.772586 0.981032 O\n0.208446 0.399441 0.981032 O\n0.729472 0.245160 0.974632 O\n0.513046 0.185408 0.826870 O\n0.641462 0.313824 0.826870 O\n",
"nsites": 88,
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"elements": [
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"density_atomic": 0.0746294580759978,
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"formula_full": "Li4 Si24 Bi4 O56",
"formula_reduced": "LiSi6BiO14",
"formula_anonymous": "ABC6D14",
"energy": -695.62833409,
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"updated_at": "2021-11-28T01:36:38.972000Z",
"spacegroup": 72
},
{
"id": "mp-1232187",
"created_at": "2022-09-04T14:44:23.354827Z",
"structure_string": "Y4 Mg2 Se8\n1.0\n-4.303621 4.303621 4.469490\n4.303621 -4.303621 4.469490\n4.303621 4.303621 -4.469490\nY Mg Se\n4 2 8\ndirect\n0.875000 0.756421 0.381421 Y\n0.506421 0.125000 0.881421 Y\n0.375000 0.493579 0.618579 Y\n0.243579 0.625000 0.118579 Y\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.507929 0.378263 0.261964 Se\n0.754035 0.492071 0.870334 Se\n0.116299 0.245965 0.738036 Se\n0.621737 0.883701 0.129666 Se\n0.242071 0.004035 0.370334 Se\n0.995965 0.366299 0.238036 Se\n0.633701 0.871737 0.629666 Se\n0.128263 0.757929 0.761964 Se\n",
"nsites": 14,
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"elements": [
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"formula_full": "Y4 Mg2 Se8",
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"spacegroup": 122
},
{
"id": "mp-1030325",
"created_at": "2022-09-04T14:44:18.640098Z",
"structure_string": "Te6 Mo3 W1 Se2\n1.0\n1.749634 -3.030455 0.000000\n1.749634 3.030455 0.000000\n0.000000 0.000000 39.559892\nTe Mo W Se\n6 3 1 2\ndirect\n0.333333 0.666667 0.328114 Te\n0.333333 0.666667 0.704126 Te\n0.666667 0.333333 0.047617 Te\n0.666667 0.333333 0.140229 Te\n0.333333 0.666667 0.235500 Te\n0.333333 0.666667 0.610926 Te\n0.333333 0.666667 0.093901 Mo\n0.333333 0.666667 0.469661 Mo\n0.666667 0.333333 0.281826 Mo\n0.666667 0.333333 0.657531 W\n0.666667 0.333333 0.428738 Se\n0.666667 0.333333 0.510577 Se\n",
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"volume": 419.507898354132,
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"formula_full": "Te6 Mo3 W1 Se2",
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"formula_anonymous": "AB2C3D6",
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"updated_at": "2021-11-28T01:36:28.933000Z",
"spacegroup": 156
},
{
"id": "mp-1192275",
"created_at": "2022-09-04T14:44:22.180765Z",
"structure_string": "K2 Er4 Cu6 Se10\n1.0\n2.055563 -7.206661 0.000000\n2.055563 7.206661 0.000000\n0.000000 0.000000 17.020421\nK Er Cu Se\n2 4 6 10\ndirect\n0.937776 0.062224 0.250000 K\n0.062224 0.937776 0.750000 K\n0.807810 0.192190 0.906887 Er\n0.192190 0.807810 0.093113 Er\n0.807810 0.192190 0.593113 Er\n0.192190 0.807810 0.406887 Er\n0.340396 0.659604 0.750000 Cu\n0.659604 0.340396 0.250000 Cu\n0.583678 0.416322 0.970097 Cu\n0.416322 0.583678 0.029903 Cu\n0.583678 0.416322 0.529903 Cu\n0.416322 0.583678 0.470097 Cu\n0.440137 0.559863 0.881638 Se\n0.559863 0.440137 0.118362 Se\n0.440137 0.559863 0.618362 Se\n0.559863 0.440137 0.381638 Se\n0.750870 0.249130 0.750000 Se\n0.249130 0.750870 0.250000 Se\n0.834027 0.165973 0.070480 Se\n0.165973 0.834027 0.929520 Se\n0.834027 0.165973 0.429520 Se\n0.165973 0.834027 0.570480 Se\n",
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"elements": [
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],
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"formula_full": "K2 Er4 Cu6 Se10",
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"spacegroup": 63
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{
"id": "mp-759274",
"created_at": "2022-09-04T14:44:26.158880Z",
"structure_string": "Li8 Mn4 V10 O24\n1.0\n9.028679 0.000000 0.000000\n0.000000 5.320690 0.000000\n0.000000 1.633216 9.772288\nLi Mn V O\n8 4 10 24\ndirect\n0.917534 0.013409 0.739309 Li\n0.917555 0.480932 0.258637 Li\n0.582411 0.758481 0.502865 Li\n0.417534 0.986591 0.260691 Li\n0.586167 0.500279 0.258361 Li\n0.417555 0.519068 0.741363 Li\n0.082411 0.241519 0.497135 Li\n0.086167 0.499721 0.741639 Li\n0.750741 0.240738 0.505454 Mn\n0.742796 0.764901 0.986421 Mn\n0.242796 0.235099 0.013579 Mn\n0.250741 0.759262 0.494546 Mn\n0.916591 0.252527 0.001573 V\n0.922188 0.746136 0.494358 V\n0.751579 0.997908 0.255424 V\n0.575819 0.248166 0.000021 V\n0.744465 0.502509 0.740481 V\n0.422188 0.253864 0.505642 V\n0.416591 0.747473 0.998427 V\n0.251579 0.002092 0.744576 V\n0.244465 0.497491 0.259519 V\n0.075819 0.751834 0.999979 V\n0.895730 0.121699 0.383417 O\n0.910940 0.900279 0.108085 O\n0.753570 0.164460 0.879150 O\n0.775425 0.841451 0.624155 O\n0.912157 0.602355 0.876578 O\n0.905547 0.377157 0.614374 O\n0.766678 0.651718 0.366668 O\n0.593909 0.136174 0.388543 O\n0.583138 0.895421 0.124100 O\n0.742098 0.346461 0.124303 O\n0.410940 0.099721 0.891915 O\n0.395730 0.878301 0.616583 O\n0.572584 0.589373 0.883465 O\n0.597543 0.386675 0.614010 O\n0.275425 0.158549 0.375845 O\n0.405547 0.622843 0.385626 O\n0.412157 0.397645 0.123422 O\n0.253570 0.835540 0.120850 O\n0.242098 0.653539 0.875697 O\n0.083138 0.104579 0.875900 O\n0.093909 0.863826 0.611457 O\n0.266678 0.348282 0.633332 O\n0.097543 0.613325 0.385990 O\n0.072584 0.410627 0.116535 O\n",
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"formula_full": "Li8 Mn4 V10 O24",
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{
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"structure_string": "Tm4 Al4 O12\n1.0\n5.155244 0.000000 0.000000\n0.000000 5.376706 0.000000\n0.000000 0.000000 7.389902\nTm Al O\n4 4 12\ndirect\n0.015817 0.938584 0.750000 Tm\n0.484183 0.438584 0.750000 Tm\n0.515817 0.561416 0.250000 Tm\n0.984183 0.061416 0.250000 Tm\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.096674 0.471102 0.250000 O\n0.200862 0.202214 0.550686 O\n0.200862 0.202214 0.949314 O\n0.299138 0.702214 0.949314 O\n0.299138 0.702214 0.550686 O\n0.403326 0.971102 0.250000 O\n0.596674 0.028898 0.750000 O\n0.700862 0.297786 0.050686 O\n0.700862 0.297786 0.449314 O\n0.799138 0.797786 0.050686 O\n0.799138 0.797786 0.449314 O\n0.903326 0.528898 0.750000 O\n",
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{
"id": "mp-1027150",
"created_at": "2022-09-04T14:44:25.188256Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.626624 -2.817395 0.000000\n1.626624 2.817395 0.000000\n0.000000 0.000000 36.893837\nMo W Se S\n2 2 4 4\ndirect\n0.000000 0.000000 0.093921 Mo\n0.333333 0.666667 0.657543 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.281801 W\n0.000000 0.000000 0.703569 Se\n0.333333 0.666667 0.423302 Se\n0.333333 0.666667 0.516014 Se\n0.000000 0.000000 0.611535 Se\n0.000000 0.000000 0.323798 S\n0.333333 0.666667 0.051983 S\n0.333333 0.666667 0.135849 S\n0.000000 0.000000 0.239775 S\n",
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{
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"structure_string": "Fe10 O9 F11\n1.0\n4.770559 0.000000 0.000000\n-0.272391 4.765988 0.000000\n-0.035275 -0.032179 15.477621\nFe O F\n10 9 11\ndirect\n0.001415 0.999454 0.002011 Fe\n0.978931 0.966655 0.206498 Fe\n0.039967 0.016805 0.393052 Fe\n0.999828 0.977665 0.602348 Fe\n0.039039 0.016797 0.793723 Fe\n0.513761 0.508280 0.095526 Fe\n0.497448 0.477364 0.505288 Fe\n0.473497 0.525882 0.300429 Fe\n0.460312 0.517195 0.693979 Fe\n0.495716 0.486438 0.904528 Fe\n0.200836 0.803127 0.306004 O\n0.187491 0.810303 0.700887 O\n0.302040 0.295641 0.000405 O\n0.318927 0.318464 0.402322 O\n0.290579 0.293195 0.599220 O\n0.316680 0.321078 0.801527 O\n0.705086 0.698761 0.996275 O\n0.670802 0.672712 0.198206 O\n0.690464 0.691797 0.599097 O\n0.196903 0.793172 0.095362 F\n0.195283 0.805187 0.498691 F\n0.198552 0.812298 0.898445 F\n0.286782 0.291858 0.197192 F\n0.709274 0.710592 0.403910 F\n0.706338 0.712747 0.802861 F\n0.799889 0.191674 0.096917 F\n0.812275 0.185553 0.498702 F\n0.792883 0.211216 0.307132 F\n0.815881 0.192514 0.897405 F\n0.803120 0.195572 0.702056 F\n",
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{
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