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{
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"structure_string": "Na16 Si16 H72 O76\n1.0\n9.649586 0.000000 -2.492869\n0.000000 12.518145 0.000000\n0.036140 0.000000 14.982949\nNa Si H O\n16 16 72 76\ndirect\n0.042389 0.876014 0.565848 Na\n0.957611 0.376014 0.934152 Na\n0.957611 0.123986 0.434152 Na\n0.042389 0.623986 0.065848 Na\n0.764153 0.640695 0.557178 Na\n0.235847 0.140695 0.942822 Na\n0.235847 0.359305 0.442822 Na\n0.764153 0.859305 0.057178 Na\n0.308002 0.605634 0.572016 Na\n0.691998 0.105634 0.927984 Na\n0.691998 0.394366 0.427984 Na\n0.308002 0.894366 0.072016 Na\n0.480401 0.877402 0.551694 Na\n0.519599 0.377402 0.948306 Na\n0.519599 0.122598 0.448306 Na\n0.480401 0.622598 0.051694 Na\n0.593581 0.678257 0.732411 Si\n0.406419 0.178257 0.767589 Si\n0.406419 0.321743 0.267589 Si\n0.593581 0.821743 0.232411 Si\n0.855134 0.819433 0.737334 Si\n0.144866 0.319433 0.762666 Si\n0.144866 0.180567 0.262666 Si\n0.855134 0.680567 0.237334 Si\n0.340891 0.828925 0.734864 Si\n0.659109 0.328925 0.765136 Si\n0.659109 0.171075 0.265136 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H\n0.481555 0.575045 0.867020 H\n0.481555 0.924955 0.367020 H\n0.518445 0.424955 0.132980 H\n0.425060 0.397584 0.625757 H\n0.574940 0.897584 0.874243 H\n0.574940 0.602416 0.374242 H\n0.425060 0.102416 0.125757 H\n0.264582 0.396321 0.629441 H\n0.735418 0.896321 0.870559 H\n0.735418 0.603679 0.370559 H\n0.264582 0.103679 0.129441 H\n0.071267 0.060922 0.587311 O\n0.928733 0.560922 0.912689 O\n0.928733 0.939078 0.412689 O\n0.071267 0.439078 0.087311 O\n0.671385 0.809692 0.503884 O\n0.328615 0.309692 0.996116 O\n0.328615 0.190308 0.496116 O\n0.671385 0.690308 0.003884 O\n0.974610 0.703238 0.506734 O\n0.025390 0.203238 0.993266 O\n0.025390 0.296762 0.493266 O\n0.974610 0.796762 0.006734 O\n0.331536 0.744781 0.469640 O\n0.668464 0.244781 0.030360 O\n0.668464 0.255219 0.530360 O\n0.331536 0.755219 0.969640 O\n0.397940 0.882248 0.834912 O\n0.602060 0.382248 0.665088 O\n0.602060 0.117752 0.165088 O\n0.397940 0.617752 0.334912 O\n0.910547 0.878852 0.834662 O\n0.089453 0.378852 0.665338 O\n0.089453 0.121148 0.165338 O\n0.910547 0.621148 0.334662 O\n0.149484 0.613931 0.839391 O\n0.850516 0.113931 0.660609 O\n0.850516 0.386069 0.160609 O\n0.149484 0.886069 0.339391 O\n0.639960 0.616632 0.829361 O\n0.360040 0.116632 0.670639 O\n0.360040 0.383368 0.170639 O\n0.639960 0.883368 0.329361 O\n0.865594 0.898906 0.649880 O\n0.134406 0.398906 0.850120 O\n0.134406 0.101094 0.350120 O\n0.865594 0.601094 0.149880 O\n0.936358 0.709091 0.718817 O\n0.063642 0.209091 0.781183 O\n0.063642 0.290909 0.281183 O\n0.936358 0.790909 0.218817 O\n0.434695 0.728223 0.711378 O\n0.565305 0.228223 0.788622 O\n0.565305 0.271777 0.288622 O\n0.434695 0.771777 0.211378 O\n0.585931 0.597917 0.642765 O\n0.414069 0.097917 0.857235 O\n0.414069 0.402083 0.357235 O\n0.585931 0.902083 0.142765 O\n0.691933 0.781203 0.721422 O\n0.308067 0.281203 0.778578 O\n0.308067 0.218797 0.278578 O\n0.691933 0.718797 0.221422 O\n0.183965 0.777810 0.722638 O\n0.816035 0.277810 0.777362 O\n0.816035 0.222190 0.277362 O\n0.183965 0.722190 0.222638 O\n0.822070 0.459356 0.589754 O\n0.177930 0.959356 0.910246 O\n0.177930 0.540644 0.410246 O\n0.822070 0.040644 0.089754 O\n0.324806 0.913208 0.648029 O\n0.675194 0.413208 0.851971 O\n0.675194 0.086792 0.351971 O\n0.324806 0.586792 0.148029 O\n0.116944 0.587604 0.654771 O\n0.883056 0.087604 0.845229 O\n0.883056 0.412396 0.345229 O\n0.116944 0.912396 0.154771 O\n0.583723 0.039138 0.602572 O\n0.416277 0.539138 0.897428 O\n0.416277 0.960862 0.397428 O\n0.583723 0.460862 0.102572 O\n0.329866 0.422884 0.594691 O\n0.670134 0.922884 0.905309 O\n0.670134 0.577116 0.405309 O\n0.329866 0.077116 0.094691 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 1.9307914303278018,
"density_atomic": 0.09939304723281733,
"volume": 1810.9918652395243,
"volume_molar": 6.0589155153818695,
"formula_full": "Na16 Si16 H72 O76",
"formula_reduced": "Na4Si4H18O19",
"formula_anonymous": "A4B4C18D19",
"energy": -1073.61924193,
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"band_gap": 4.8497,
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"updated_at": "2021-11-28T01:37:39.785000Z",
"spacegroup": 14
},
{
"id": "mp-1182737",
"created_at": "2022-09-04T14:47:02.667355Z",
"structure_string": "Cs12 Si6 S36 O126\n1.0\n17.154699 -0.000008 0.000010\n-8.577356 14.856402 0.000002\n0.000007 0.000005 12.008145\nCs Si S O\n12 6 36 126\ndirect\n0.694577 0.005918 0.418893 Cs\n0.311338 0.305425 0.418895 Cs\n0.994086 0.688653 0.418898 Cs\n0.305423 0.994082 0.581107 Cs\n0.688662 0.694575 0.581105 Cs\n0.005914 0.311347 0.581102 Cs\n0.642617 0.993238 0.922586 Cs\n0.350619 0.357385 0.922583 Cs\n0.006764 0.649377 0.922584 Cs\n0.357383 0.006762 0.077414 Cs\n0.649381 0.642615 0.077417 Cs\n0.993236 0.350623 0.077416 Cs\n1.000000 1.000000 0.209157 Si\n0.000000 0.000000 0.790843 Si\n0.333336 0.666668 0.283109 Si\n0.666664 0.333332 0.716891 Si\n0.666664 0.333332 0.281138 Si\n0.333336 0.666668 0.718862 Si\n0.808924 0.942576 0.130770 S\n0.133653 0.191077 0.130770 S\n0.057423 0.866347 0.130772 S\n0.191076 0.057424 0.869230 S\n0.866347 0.808923 0.869230 S\n0.942577 0.133653 0.869228 S\n0.827171 0.850055 0.322487 S\n0.022885 0.172829 0.322488 S\n0.149943 0.977114 0.322487 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"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "Cs-O-S-Si",
"density": 2.676974604736693,
"density_atomic": 0.05881660516876427,
"volume": 3060.3602415256805,
"volume_molar": 10.238844528208471,
"formula_full": "Cs12 Si6 S36 O126",
"formula_reduced": "Cs2Si(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1172.78860131,
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"updated_at": "2021-11-28T01:37:46.775000Z",
"spacegroup": 147
},
{
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{
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{
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},
{
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0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 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0.428363 O\n0.924443 0.633380 0.928128 O\n0.200981 0.139691 0.432208 O\n0.700969 0.140115 0.932004 O\n0.941109 0.361723 0.431968 O\n0.441847 0.358059 0.928163 O\n0.691432 0.646920 0.182643 O\n0.191065 0.647098 0.682192 O\n0.955283 0.126315 0.182976 O\n0.455355 0.126529 0.682798 O\n0.170835 0.861221 0.182313 O\n0.670788 0.861412 0.682275 O\n0.594044 0.188384 0.217072 O\n0.094158 0.188274 0.717085 O\n0.849791 0.692163 0.466510 O\n0.346977 0.695628 0.965859 O\n0.757064 0.233331 0.135936 O\n0.257233 0.233114 0.635862 O\n0.476474 0.107970 0.136044 O\n0.976612 0.107902 0.636074 O\n0.631363 0.388057 0.135803 O\n0.131472 0.387871 0.635930 O\n0.880606 0.607238 0.385741 O\n0.379420 0.607178 0.885767 O\n0.727172 0.734330 0.385893 O\n0.227834 0.736364 0.884491 O\n0.008042 0.888336 0.384524 O\n0.508954 0.888551 0.884032 O\n0.425399 0.858323 0.445304 O\n0.929486 0.860961 0.944778 O\n0.430698 0.125562 0.444955 O\n0.930482 0.125368 0.944750 O\n0.696690 0.123227 0.445246 O\n0.196230 0.122328 0.945026 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"formula_full": "Ca33 In4 P28 Pb3 O112",
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{
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"elements": [
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"updated_at": "2021-11-28T01:36:34.248000Z",
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},
{
"id": "mp-1197599",
"created_at": "2022-09-04T14:45:09.599122Z",
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"formula_full": "Ag12 Sn6 S36 O126",
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"updated_at": "2021-11-28T01:36:51.023000Z",
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}
]
}