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{
"id": "mp-1202012",
"created_at": "2022-09-04T14:41:49.327463Z",
"structure_string": "Na12 Sn6 S36 O126\n1.0\n0.000003 -0.000018 -13.320552\n-7.920020 -13.717863 -0.000017\n-7.919993 13.717847 0.000021\nNa Sn S O\n12 6 36 126\ndirect\n0.047547 0.969347 0.310549 Na\n0.047554 0.689457 0.658800 Na\n0.047548 0.341199 0.030652 Na\n0.952453 0.030653 0.689451 Na\n0.952446 0.310543 0.341200 Na\n0.952452 0.658801 0.969348 Na\n0.461670 0.026073 0.351705 Na\n0.461668 0.648299 0.674369 Na\n0.461666 0.325627 0.973926 Na\n0.538330 0.973927 0.648295 Na\n0.538332 0.351701 0.325631 Na\n0.538334 0.674373 0.026074 Na\n0.769244 0.333337 0.666668 Sn\n0.230756 0.666663 0.333332 Sn\n0.742021 1.000000 0.999999 Sn\n0.257979 0.000000 0.000001 Sn\n0.258055 0.333340 0.666671 Sn\n0.741945 0.666660 0.333329 Sn\n0.138544 0.222001 0.452013 S\n0.138544 0.547992 0.769991 S\n0.138544 0.230013 0.778000 S\n0.861456 0.777999 0.547987 S\n0.861456 0.452008 0.230009 S\n0.861456 0.769987 0.222000 S\n0.347497 0.273440 0.454078 S\n0.347497 0.545926 0.819365 S\n0.347497 0.180639 0.726561 S\n0.652503 0.726560 0.545922 S\n0.652503 0.454074 0.180635 S\n0.652503 0.819361 0.273439 S\n0.633609 0.108418 0.221762 S\n0.633609 0.778237 0.886655 S\n0.633610 0.113345 0.891582 S\n0.366391 0.891582 0.778238 S\n0.366391 0.221763 0.113345 S\n0.366390 0.886655 0.108418 S\n0.844130 0.052804 0.206336 S\n0.844130 0.793663 0.846468 S\n0.844130 0.153532 0.947196 S\n0.155870 0.947196 0.793664 S\n0.155870 0.206337 0.153532 S\n0.155870 0.846468 0.052804 S\n0.646352 0.455767 0.577211 S\n0.646353 0.422790 0.878555 S\n0.646352 0.121447 0.544235 S\n0.353648 0.544233 0.422789 S\n0.353647 0.577210 0.121445 S\n0.353648 0.878553 0.455765 S\n0.862418 0.467851 0.586775 S\n0.862418 0.413225 0.881076 S\n0.862418 0.118926 0.532150 S\n0.137582 0.532149 0.413225 S\n0.137582 0.586775 0.118924 S\n0.137582 0.881074 0.467850 S\n0.167557 0.236289 0.551433 O\n0.167555 0.448572 0.684856 O\n0.167555 0.315148 0.763716 O\n0.832443 0.763711 0.448567 O\n0.832445 0.551428 0.315144 O\n0.832445 0.684852 0.236284 O\n0.228583 0.280369 0.428693 O\n0.228583 0.571308 0.851677 O\n0.228583 0.148326 0.719632 O\n0.771417 0.719631 0.571307 O\n0.771417 0.428692 0.148323 O\n0.771417 0.851674 0.280368 O\n0.350259 0.340289 0.564553 O\n0.350260 0.435451 0.775739 O\n0.350258 0.224267 0.659714 O\n0.649741 0.659711 0.435447 O\n0.649740 0.564549 0.224261 O\n0.649742 0.775733 0.340286 O\n0.368871 0.173774 0.425225 O\n0.368871 0.574779 0.748551 O\n0.368871 0.251452 0.826228 O\n0.631129 0.826226 0.574775 O\n0.631129 0.425221 0.251449 O\n0.631129 0.748548 0.173772 O\n0.144957 0.120374 0.380328 O\n0.144956 0.619678 0.740050 O\n0.144956 0.259953 0.879627 O\n0.855043 0.879626 0.619672 O\n0.855044 0.380322 0.259950 O\n0.855044 0.740047 0.120373 O\n0.727743 0.051724 0.242059 O\n0.727743 0.757940 0.809664 O\n0.727743 0.190336 0.948276 O\n0.272257 0.948276 0.757941 O\n0.272257 0.242060 0.190336 O\n0.272257 0.809664 0.051724 O\n0.651141 0.087620 0.118103 O\n0.651142 0.881897 0.969516 O\n0.651141 0.030484 0.912380 O\n0.348859 0.912380 0.881897 O\n0.348858 0.118103 0.030484 O\n0.348859 0.969516 0.087620 O\n0.836459 0.986141 0.096260 O\n0.836459 0.903741 0.889882 O\n0.836459 0.110119 0.013859 O\n0.163541 0.013859 0.903740 O\n0.163541 0.096259 0.110118 O\n0.163541 0.889881 0.986141 O\n0.050758 0.276010 0.455772 O\n0.050758 0.544231 0.820240 O\n0.050759 0.179762 0.723990 O\n0.949242 0.723990 0.544228 O\n0.949242 0.455769 0.179760 O\n0.949241 0.820238 0.276010 O\n0.860691 0.388227 0.488117 O\n0.860691 0.511886 0.900112 O\n0.860690 0.099891 0.611775 O\n0.139309 0.611773 0.511883 O\n0.139309 0.488114 0.099888 O\n0.139310 0.900109 0.388225 O\n0.751552 0.521560 0.609780 O\n0.751552 0.390220 0.911778 O\n0.751551 0.088224 0.478442 O\n0.248448 0.478440 0.390220 O\n0.248448 0.609780 0.088222 O\n0.248449 0.911776 0.521558 O\n0.547863 0.057671 0.228947 O\n0.547863 0.771053 0.828723 O\n0.547863 0.171277 0.942330 O\n0.452137 0.942329 0.771053 O\n0.452137 0.228947 0.171277 O\n0.452137 0.828723 0.057670 O\n0.643926 0.211012 0.288534 O\n0.643926 0.711466 0.922479 O\n0.643926 0.077521 0.788987 O\n0.356074 0.788988 0.711466 O\n0.356074 0.288534 0.077521 O\n0.356074 0.922479 0.211013 O\n0.399532 0.319796 0.409165 O\n0.399531 0.590840 0.910633 O\n0.399531 0.089371 0.680203 O\n0.600468 0.680204 0.590835 O\n0.600469 0.409160 0.089367 O\n0.600469 0.910629 0.319797 O\n0.674156 0.363995 0.580206 O\n0.674156 0.419796 0.783789 O\n0.674154 0.216214 0.636007 O\n0.325844 0.636005 0.419794 O\n0.325844 0.580204 0.216211 O\n0.325846 0.783786 0.363993 O\n0.866044 0.433979 0.661681 O\n0.866045 0.338322 0.772298 O\n0.866045 0.227703 0.566023 O\n0.133956 0.566021 0.338319 O\n0.133955 0.661678 0.227702 O\n0.133955 0.772297 0.433977 O\n0.898978 0.002653 0.245567 O\n0.898978 0.754433 0.757086 O\n0.898979 0.242914 0.997347 O\n0.101022 0.997347 0.754433 O\n0.101022 0.245567 0.242914 O\n0.101021 0.757086 0.002653 O\n0.869937 0.151256 0.233679 O\n0.869937 0.766322 0.917578 O\n0.869937 0.082423 0.848744 O\n0.130063 0.848744 0.766321 O\n0.130063 0.233678 0.082422 O\n0.130063 0.917577 0.151256 O\n0.625161 0.430281 0.478508 O\n0.625161 0.521493 0.951775 O\n0.625161 0.048228 0.569721 O\n0.374839 0.569719 0.521492 O\n0.374839 0.478507 0.048225 O\n0.374839 0.951772 0.430279 O\n0.577639 0.517240 0.652877 O\n0.577638 0.347123 0.864361 O\n0.577638 0.135640 0.482762 O\n0.422361 0.482760 0.347123 O\n0.422362 0.652877 0.135639 O\n0.422362 0.864360 0.517238 O\n0.932232 0.546050 0.614737 O\n0.932231 0.385263 0.931312 O\n0.932232 0.068690 0.453951 O\n0.067768 0.453950 0.385263 O\n0.067768 0.614737 0.068688 O\n0.067768 0.931310 0.546049 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Na",
"Sn",
"S",
"O"
],
"chemical_system": "Na-O-S-Sn",
"density": 2.3856765741675483,
"density_atomic": 0.06218827941332833,
"volume": 2894.436085032158,
"volume_molar": 9.683723069381658,
"formula_full": "Na12 Sn6 S36 O126",
"formula_reduced": "Na2Sn(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1149.4796100899998,
"energy_per_atom": -6.385997833833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.91761009,
"band_gap": 3.521,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.492000Z",
"spacegroup": 147
},
{
"id": "mp-1182704",
"created_at": "2022-09-04T14:44:14.878232Z",
"structure_string": "Ca12 Zn24 P24 O120\n1.0\n16.696070 0.000000 0.000000\n0.000000 22.805522 0.000000\n0.000000 0.000000 6.716860\nCa Zn P O\n12 24 24 120\ndirect\n0.737932 0.544988 0.256324 Ca\n0.262068 0.455012 0.756324 Ca\n0.737932 0.955012 0.756324 Ca\n0.262068 0.044988 0.256324 Ca\n0.754267 0.620779 0.752060 Ca\n0.245733 0.379221 0.252060 Ca\n0.754267 0.879221 0.252060 Ca\n0.245733 0.120779 0.752060 Ca\n0.757635 0.288641 0.766842 Ca\n0.242365 0.711359 0.266842 Ca\n0.757635 0.211359 0.266842 Ca\n0.242365 0.788641 0.766842 Ca\n0.541157 0.419729 0.199590 Zn\n0.458843 0.580271 0.699590 Zn\n0.541157 0.080271 0.699590 Zn\n0.458843 0.919729 0.199590 Zn\n0.972266 0.417014 0.321922 Zn\n0.027734 0.582986 0.821922 Zn\n0.972266 0.082986 0.821922 Zn\n0.027734 0.917014 0.321922 Zn\n0.463617 0.585739 0.201197 Zn\n0.536383 0.414261 0.701197 Zn\n0.463617 0.914261 0.701197 Zn\n0.536383 0.085739 0.201197 Zn\n0.031218 0.584356 0.319963 Zn\n0.968782 0.415644 0.819963 Zn\n0.031218 0.915644 0.819963 Zn\n0.968782 0.084356 0.319963 Zn\n0.474214 0.248766 0.191933 Zn\n0.525786 0.751234 0.691933 Zn\n0.474214 0.251234 0.691933 Zn\n0.525786 0.748766 0.191933 Zn\n0.956982 0.745816 0.813534 Zn\n0.043018 0.254184 0.313534 Zn\n0.956982 0.754184 0.313534 Zn\n0.043018 0.245816 0.813534 Zn\n0.599505 0.525196 0.942427 P\n0.400495 0.474804 0.442427 P\n0.599505 0.974804 0.442427 P\n0.400495 0.025196 0.942427 P\n0.897559 0.520579 0.564488 P\n0.102441 0.479421 0.064488 P\n0.897559 0.979421 0.064488 P\n0.102441 0.020579 0.564488 P\n0.595543 0.644740 0.452434 P\n0.404457 0.355260 0.952434 P\n0.595543 0.855260 0.952434 P\n0.404457 0.144740 0.452434 P\n0.891902 0.643370 0.071912 P\n0.108098 0.356629 0.571912 P\n0.891902 0.856630 0.571912 P\n0.108098 0.143371 0.071912 P\n0.609151 0.312265 0.447311 P\n0.390849 0.687735 0.947311 P\n0.609151 0.187735 0.947311 P\n0.390849 0.812265 0.447311 P\n0.906704 0.308900 0.068267 P\n0.093296 0.691100 0.568267 P\n0.906704 0.191100 0.568267 P\n0.093296 0.808900 0.068267 P\n0.605624 0.490472 0.143379 O\n0.394376 0.509528 0.643379 O\n0.605624 0.009528 0.643379 O\n0.394376 0.990472 0.143379 O\n0.596176 0.485980 0.757686 O\n0.403824 0.514020 0.257686 O\n0.596176 0.014020 0.257686 O\n0.403824 0.985980 0.757686 O\n0.520963 0.564309 0.948821 O\n0.479037 0.435691 0.448821 O\n0.520963 0.935691 0.448821 O\n0.479037 0.064309 0.948821 O\n0.673987 0.564840 0.941775 O\n0.326013 0.435160 0.441775 O\n0.673987 0.935160 0.441775 O\n0.326013 0.064840 0.941775 O\n0.902895 0.483752 0.755983 O\n0.097105 0.516248 0.255983 O\n0.902895 0.016248 0.255983 O\n0.097105 0.983752 0.755983 O\n0.904072 0.484793 0.369340 O\n0.095928 0.515207 0.869340 O\n0.904072 0.015207 0.869340 O\n0.095928 0.984793 0.369340 O\n0.968932 0.566857 0.567942 O\n0.031068 0.433143 0.067942 O\n0.968932 0.933143 0.067942 O\n0.031068 0.066857 0.567942 O\n0.817162 0.554149 0.554939 O\n0.182838 0.445851 0.054939 O\n0.817162 0.945851 0.054939 O\n0.182838 0.054149 0.554939 O\n0.593203 0.682438 0.643670 O\n0.406797 0.317562 0.143670 O\n0.593203 0.817562 0.143670 O\n0.406797 0.182438 0.643670 O\n0.589042 0.679769 0.257615 O\n0.410958 0.320231 0.757615 O\n0.589042 0.820231 0.757615 O\n0.410958 0.179769 0.257615 O\n0.522149 0.599944 0.456287 O\n0.477851 0.400056 0.956287 O\n0.522149 0.900056 0.956287 O\n0.477851 0.099944 0.456287 O\n0.674421 0.609349 0.458496 O\n0.325579 0.390651 0.958496 O\n0.674421 0.890651 0.958496 O\n0.325579 0.109349 0.458496 O\n0.895249 0.683756 0.253531 O\n0.104751 0.316244 0.753531 O\n0.895249 0.816244 0.753531 O\n0.104751 0.183756 0.253531 O\n0.888885 0.676867 0.868110 O\n0.111115 0.323133 0.368110 O\n0.888885 0.823133 0.368110 O\n0.111115 0.176867 0.868110 O\n0.968955 0.602599 0.072164 O\n0.031045 0.397401 0.572164 O\n0.968955 0.897401 0.572164 O\n0.031045 0.102599 0.072164 O\n0.816329 0.604812 0.072223 O\n0.183671 0.395188 0.572223 O\n0.816329 0.895188 0.572223 O\n0.183671 0.104812 0.072223 O\n0.605874 0.346656 0.647606 O\n0.394126 0.653344 0.147606 O\n0.605874 0.153344 0.147606 O\n0.394126 0.846656 0.647606 O\n0.606899 0.351531 0.261425 O\n0.393101 0.648469 0.761425 O\n0.606899 0.148469 0.761425 O\n0.393101 0.851531 0.261425 O\n0.534668 0.268900 0.441253 O\n0.465332 0.731100 0.941253 O\n0.534668 0.231100 0.941253 O\n0.465332 0.768900 0.441253 O\n0.686966 0.275825 0.454993 O\n0.313034 0.724175 0.954993 O\n0.686966 0.224175 0.954993 O\n0.313034 0.775825 0.454993 O\n0.902916 0.345325 0.872169 O\n0.097084 0.654675 0.372169 O\n0.902916 0.154675 0.372169 O\n0.097084 0.845325 0.872169 O\n0.914119 0.345574 0.258473 O\n0.085881 0.654426 0.758473 O\n0.914119 0.154426 0.758473 O\n0.085881 0.845574 0.258473 O\n0.829437 0.271875 0.070407 O\n0.170563 0.728125 0.570407 O\n0.829437 0.228125 0.570407 O\n0.170563 0.771875 0.070407 O\n0.982459 0.266730 0.059834 O\n0.017541 0.733270 0.559834 O\n0.982459 0.233270 0.559834 O\n0.017541 0.766730 0.059834 O\n0.730601 0.436593 0.502257 O\n0.269399 0.563407 0.002257 O\n0.730601 0.063407 0.002257 O\n0.269399 0.936593 0.502257 O\n0.783070 0.438681 0.067156 O\n0.216930 0.561319 0.567156 O\n0.783070 0.061319 0.567156 O\n0.216930 0.938681 0.067156 O\n0.719430 0.727542 0.965475 O\n0.280570 0.272458 0.465475 O\n0.719430 0.772458 0.465475 O\n0.280570 0.227542 0.965475 O\n0.763743 0.732529 0.521783 O\n0.236257 0.267471 0.021784 O\n0.763743 0.767471 0.021784 O\n0.236257 0.232529 0.521783 O\n0.743346 0.397601 0.000722 O\n0.256654 0.602399 0.500722 O\n0.743346 0.102399 0.500722 O\n0.256654 0.897601 0.000722 O\n0.779979 0.399006 0.550383 O\n0.220021 0.600994 0.050383 O\n0.779979 0.100994 0.050383 O\n0.220021 0.899006 0.550383 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
"density": 3.060713915187732,
"density_atomic": 0.0703804330173444,
"volume": 2557.529021676255,
"volume_molar": 8.556555425733055,
"formula_full": "Ca12 Zn24 P24 O120",
"formula_reduced": "CaZn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1147.26666052,
"energy_per_atom": -6.373703669555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1127.94666052,
"band_gap": 0.9245,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.487000Z",
"spacegroup": 29
},
{
"id": "mp-24830",
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{
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{
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{
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}