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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,
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"is_stable": null,
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"energy_uncorrected": -1062.91761009,
"band_gap": 3.521,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:40.492000Z",
"spacegroup": 147
},
{
"id": "mp-1204081",
"created_at": "2022-09-04T14:47:40.971572Z",
"structure_string": "Cu12 Mo4 H96 C32 S12 I12 N8 O4\n1.0\n0.000000 10.014011 0.000000\n-0.122970 0.000000 15.095175\n18.611078 0.000000 -3.982769\nCu Mo H C S I N O\n12 4 96 32 12 12 8 4\ndirect\n0.694162 0.943058 0.284944 Cu\n0.194162 0.556942 0.715056 Cu\n0.305838 0.056942 0.715056 Cu\n0.805838 0.443058 0.284944 Cu\n0.673626 0.778489 0.116522 Cu\n0.173626 0.721511 0.883478 Cu\n0.326374 0.221511 0.883478 Cu\n0.826374 0.278489 0.116522 Cu\n0.691656 0.701535 0.283996 Cu\n0.191656 0.798465 0.716004 Cu\n0.308344 0.298465 0.716004 Cu\n0.808344 0.201535 0.283996 Cu\n0.851626 0.805243 0.223335 Mo\n0.351626 0.694757 0.776665 Mo\n0.148374 0.194757 0.776665 Mo\n0.648374 0.305243 0.223335 Mo\n0.069845 0.986499 0.134412 H\n0.569845 0.513501 0.865588 H\n0.930155 0.013501 0.865588 H\n0.430155 0.486499 0.134412 H\n0.198876 0.902422 0.125623 H\n0.698876 0.597578 0.874377 H\n0.801124 0.097578 0.874377 H\n0.301124 0.402422 0.125623 H\n0.186676 0.991025 0.206163 H\n0.686676 0.508975 0.793837 H\n0.813324 0.008975 0.793837 H\n0.313324 0.491025 0.206163 H\n0.469441 0.055733 0.101719 H\n0.969441 0.444267 0.898281 H\n0.530559 0.944267 0.898281 H\n0.030559 0.555733 0.101719 H\n0.425634 0.028384 0.185826 H\n0.925634 0.471616 0.814174 H\n0.574366 0.971616 0.814174 H\n0.074366 0.528384 0.185826 H\n0.426154 0.940457 0.104412 H\n0.926154 0.559543 0.895588 H\n0.573846 0.059543 0.895588 H\n0.073846 0.440457 0.104412 H\n0.302317 0.060443 0.011988 H\n0.802317 0.439557 0.988012 H\n0.697683 0.939557 0.988012 H\n0.197683 0.560443 0.011988 H\n0.267356 0.943370 0.012793 H\n0.767356 0.556630 0.987207 H\n0.732644 0.056630 0.987207 H\n0.232644 0.443370 0.012793 H\n0.134478 0.025390 0.024827 H\n0.634478 0.474610 0.975173 H\n0.865522 0.974610 0.975173 H\n0.365522 0.525390 0.024827 H\n0.297285 0.173734 0.122270 H\n0.797285 0.326266 0.877730 H\n0.702715 0.826266 0.877730 H\n0.202715 0.673734 0.122270 H\n0.130610 0.144959 0.145851 H\n0.630610 0.355041 0.854149 H\n0.869390 0.855041 0.854149 H\n0.369390 0.644959 0.145851 H\n0.268473 0.140437 0.205789 H\n0.768473 0.359563 0.794211 H\n0.731527 0.859563 0.794211 H\n0.231527 0.640437 0.205789 H\n0.220213 0.800990 0.520324 H\n0.720213 0.699010 0.479676 H\n0.779787 0.199010 0.479676 H\n0.279787 0.300990 0.520324 H\n0.107448 0.776204 0.445083 H\n0.607448 0.723796 0.554917 H\n0.892552 0.223796 0.554917 H\n0.392552 0.276204 0.445083 H\n0.266540 0.719866 0.439401 H\n0.766540 0.780134 0.560599 H\n0.733460 0.280134 0.560599 H\n0.233460 0.219866 0.439401 H\n0.220192 0.956687 0.524041 H\n0.720192 0.543313 0.475959 H\n0.779808 0.043313 0.475959 H\n0.279808 0.456687 0.524041 H\n0.263804 0.999930 0.445769 H\n0.763804 0.500070 0.554231 H\n0.736196 0.000070 0.554231 H\n0.236196 0.499930 0.445769 H\n0.106057 0.944456 0.449386 H\n0.606057 0.555544 0.550614 H\n0.893943 0.055544 0.550614 H\n0.393943 0.444456 0.449386 H\n0.149278 0.834771 0.338497 H\n0.649278 0.665229 0.661503 H\n0.850722 0.165229 0.661503 H\n0.350722 0.334771 0.338497 H\n0.304323 0.892612 0.331191 H\n0.804323 0.607388 0.668809 H\n0.695677 0.107388 0.668809 H\n0.195677 0.392612 0.331191 H\n0.304476 0.772946 0.328785 H\n0.804476 0.727054 0.671215 H\n0.695524 0.227054 0.671215 H\n0.195524 0.272946 0.328785 H\n0.434644 0.876498 0.506377 H\n0.934644 0.623502 0.493623 H\n0.565356 0.123502 0.493623 H\n0.065356 0.376498 0.506377 H\n0.465306 0.795477 0.422562 H\n0.965306 0.704523 0.577438 H\n0.534694 0.204523 0.577438 H\n0.034694 0.295477 0.422562 H\n0.465274 0.915105 0.424322 H\n0.965274 0.584895 0.575678 H\n0.534726 0.084895 0.575678 H\n0.034726 0.415105 0.424322 H\n0.173559 0.973528 0.147778 C\n0.673559 0.526472 0.852222 C\n0.826441 0.026472 0.852222 C\n0.326441 0.473528 0.147778 C\n0.407152 0.012482 0.127690 C\n0.907152 0.487518 0.872310 C\n0.592848 0.987518 0.872310 C\n0.092848 0.512482 0.127690 C\n0.240150 0.014264 0.035007 C\n0.740150 0.485736 0.964993 C\n0.759850 0.985736 0.964993 C\n0.259850 0.514264 0.035007 C\n0.237591 0.130616 0.149495 C\n0.737591 0.369384 0.850505 C\n0.762409 0.869384 0.850505 C\n0.262409 0.630616 0.149495 C\n0.212514 0.782925 0.461571 C\n0.712514 0.717075 0.538429 C\n0.787486 0.217075 0.538429 C\n0.287486 0.282925 0.461571 C\n0.211304 0.946425 0.465503 C\n0.711304 0.553575 0.534497 C\n0.788696 0.053575 0.534497 C\n0.288696 0.446425 0.465503 C\n0.256034 0.837939 0.351377 C\n0.756034 0.662061 0.648623 C\n0.743966 0.162061 0.648623 C\n0.243966 0.337939 0.351377 C\n0.421577 0.861436 0.447768 C\n0.921577 0.638564 0.552232 C\n0.578423 0.138564 0.552232 C\n0.078423 0.361436 0.447768 C\n0.774568 0.837063 0.340914 S\n0.274568 0.662937 0.659086 S\n0.225432 0.162937 0.659086 S\n0.725432 0.337063 0.340914 S\n0.759753 0.913622 0.169222 S\n0.259753 0.586378 0.830778 S\n0.240247 0.086378 0.830778 S\n0.740247 0.413622 0.169222 S\n0.754213 0.669365 0.167780 S\n0.254213 0.830635 0.832220 S\n0.245787 0.330635 0.832220 S\n0.745787 0.169365 0.167780 S\n0.526703 0.063243 0.337035 I\n0.026703 0.436757 0.662965 I\n0.473297 0.936757 0.662965 I\n0.973297 0.563243 0.337035 I\n0.514813 0.755284 0.013711 I\n0.014813 0.744716 0.986289 I\n0.485187 0.244716 0.986289 I\n0.985187 0.255284 0.013711 I\n0.532139 0.607295 0.338617 I\n0.032139 0.892705 0.661383 I\n0.467861 0.392705 0.661383 I\n0.967861 0.107295 0.338617 I\n0.263543 0.032893 0.114757 N\n0.763543 0.467107 0.885243 N\n0.736457 0.967107 0.885243 N\n0.236457 0.532893 0.114757 N\n0.274632 0.857250 0.431541 N\n0.774632 0.642750 0.568459 N\n0.725368 0.142750 0.568459 N\n0.225368 0.357250 0.431541 N\n0.025071 0.802409 0.218148 O\n0.525071 0.697591 0.781852 O\n0.974929 0.197591 0.781852 O\n0.474929 0.302409 0.218148 O\n",
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"nelements": 8,
"elements": [
"Cu",
"Mo",
"H",
"C",
"S",
"I",
"N",
"O"
],
"chemical_system": "C-Cu-H-I-Mo-N-O-S",
"density": 2.194279535358995,
"density_atomic": 0.06409328483228244,
"volume": 2808.406535427527,
"volume_molar": 9.395899704249164,
"formula_full": "Cu12 Mo4 H96 C32 S12 I12 N8 O4",
"formula_reduced": "Cu3MoH24C8S3I3N2O",
"formula_anonymous": "ABC2D3E3F3G8H24",
"energy": -924.88248192,
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"energy_uncorrected": -895.8544819200001,
"band_gap": 1.9705,
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"total_magnetization": 1.14e-05,
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"updated_at": "2021-11-28T01:38:21.626000Z",
"spacegroup": 14
},
{
"id": "mp-1203984",
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{
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{
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"elements": [
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],
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"density_atomic": 0.0732116246863443,
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"formula_full": "Si6 Ag12 S36 O126",
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"updated_at": "2021-11-28T01:35:55.137000Z",
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},
{
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O\n0.648516 0.588223 0.371875 O\n0.148516 0.088223 0.128125 O\n0.351484 0.411777 0.628125 O\n0.851484 0.911777 0.871875 O\n0.210150 0.542342 0.301225 O\n0.710150 0.042342 0.198775 O\n0.789850 0.457658 0.698775 O\n0.289850 0.957658 0.801225 O\n0.365127 0.519172 0.114327 O\n0.865127 0.019172 0.385673 O\n0.634873 0.480828 0.885673 O\n0.134873 0.980828 0.614327 O\n0.813362 0.555950 0.191537 O\n0.313362 0.055950 0.308463 O\n0.186638 0.444050 0.808463 O\n0.686638 0.944050 0.691537 O\n0.766599 0.478253 0.519300 O\n0.266599 0.978253 0.980700 O\n0.233401 0.521747 0.480700 O\n0.733401 0.021747 0.019300 O\n",
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"elements": [
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],
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"density": 2.1678711940586797,
"density_atomic": 0.09614507055945201,
"volume": 1872.1708658864177,
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"formula_full": "Cd8 H72 C32 O68",
"formula_reduced": "Cd2H18C8O17",
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"updated_at": "2021-11-28T01:37:48.258000Z",
"spacegroup": 14
},
{
"id": "mp-1197599",
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{
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}