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{
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"results": [
{
"id": "mp-1205129",
"created_at": "2022-09-04T14:45:04.871099Z",
"structure_string": "Na6 Li2 Ti4 Si8 H8 O32\n1.0\n0.035601 0.000000 -5.278965\n0.000000 8.674130 0.000000\n14.442625 -4.337065 0.000000\nNa Li Ti Si H O\n6 2 4 8 8 32\ndirect\n0.884276 0.974674 0.331515 Na\n0.615724 0.643159 0.668485 Na\n0.115724 0.025326 0.668485 Na\n0.384276 0.356841 0.331515 Na\n0.250000 0.650579 0.000000 Na\n0.750000 0.349421 0.000000 Na\n0.750000 0.990208 0.000000 Li\n0.250000 0.009792 0.000000 Li\n0.376398 0.759177 0.329978 Ti\n0.123602 0.429199 0.670022 Ti\n0.623602 0.240823 0.670022 Ti\n0.876398 0.570801 0.329978 Ti\n0.707659 0.856392 0.527519 Si\n0.792341 0.328873 0.472481 Si\n0.292341 0.143608 0.472481 Si\n0.207659 0.671127 0.527519 Si\n0.463695 0.993280 0.184526 Si\n0.036305 0.808753 0.815474 Si\n0.536305 0.006721 0.815474 Si\n0.963695 0.191247 0.184526 Si\n0.759212 0.725150 0.088460 H\n0.740788 0.636690 0.911540 H\n0.240788 0.274850 0.911540 H\n0.259212 0.363310 0.088460 H\n0.927261 0.659265 0.155374 H\n0.572739 0.503892 0.844626 H\n0.072739 0.340735 0.844626 H\n0.427261 0.496108 0.155374 H\n0.551446 0.205661 0.430334 O\n0.948554 0.775328 0.569666 O\n0.448554 0.794339 0.569666 O\n0.051446 0.224672 0.430334 O\n0.262004 0.951645 0.426655 O\n0.237996 0.524990 0.573345 O\n0.737996 0.048355 0.573345 O\n0.762004 0.475010 0.426655 O\n0.504505 0.872499 0.249782 O\n0.995495 0.622718 0.750218 O\n0.495495 0.127501 0.750218 O\n0.004505 0.377282 0.249782 O\n0.482187 0.910343 0.075169 O\n0.017813 0.835174 0.924831 O\n0.517813 0.089657 0.924831 O\n0.982187 0.164826 0.075169 O\n0.067760 0.705543 0.272747 O\n0.432240 0.432796 0.727253 O\n0.932240 0.294457 0.727253 O\n0.567760 0.567204 0.272747 O\n0.190954 0.088529 0.220794 O\n0.309046 0.867736 0.779206 O\n0.809046 0.911471 0.779206 O\n0.690954 0.132264 0.220794 O\n0.713194 0.793074 0.414551 O\n0.786806 0.378523 0.585449 O\n0.286806 0.206926 0.585449 O\n0.213194 0.621477 0.414551 O\n0.889636 0.644567 0.089342 O\n0.610364 0.555225 0.910658 O\n0.110364 0.355433 0.910658 O\n0.389636 0.444775 0.089342 O\n",
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],
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"density_atomic": 0.09072571637312606,
"volume": 661.3339899487711,
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"formula_full": "Na6 Li2 Ti4 Si8 H8 O32",
"formula_reduced": "Na3LiTi2Si4(HO4)4",
"formula_anonymous": "AB2C3D4E4F16",
"energy": -435.55583925,
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"updated_at": "2021-11-28T01:36:50.165000Z",
"spacegroup": 15
},
{
"id": "mp-1204483",
"created_at": "2022-09-04T14:45:04.909648Z",
"structure_string": "Hg8 Se8 O28\n1.0\n13.221987 0.000000 0.000000\n0.000000 5.191063 0.000000\n0.000000 0.782998 11.752885\nHg Se O\n8 8 28\ndirect\n0.022331 0.749864 0.364590 Hg\n0.522331 0.250136 0.135410 Hg\n0.977669 0.250136 0.635410 Hg\n0.477669 0.749864 0.864590 Hg\n0.193680 0.279513 0.232977 Hg\n0.693680 0.720487 0.267023 Hg\n0.806320 0.720487 0.767023 Hg\n0.306320 0.279513 0.732977 Hg\n0.138900 0.778804 0.608545 Se\n0.638900 0.221196 0.891455 Se\n0.861100 0.221196 0.391455 Se\n0.361100 0.778804 0.108545 Se\n0.065362 0.730772 0.093178 Se\n0.565362 0.269228 0.406822 Se\n0.934638 0.269228 0.906822 Se\n0.434638 0.730772 0.593178 Se\n0.009768 0.731143 0.609008 O\n0.509768 0.268857 0.890992 O\n0.990232 0.268857 0.390992 O\n0.490232 0.731143 0.109008 O\n0.143756 0.107817 0.622580 O\n0.643756 0.892183 0.877420 O\n0.856244 0.892183 0.377420 O\n0.356244 0.107817 0.122580 O\n0.164399 0.750772 0.463614 O\n0.664399 0.249228 0.036386 O\n0.835601 0.249228 0.536386 O\n0.335601 0.750772 0.963614 O\n0.960869 0.712662 0.179982 O\n0.460869 0.287338 0.320018 O\n0.039131 0.287338 0.820018 O\n0.539131 0.712662 0.679982 O\n0.107133 0.408105 0.090190 O\n0.607133 0.591895 0.409810 O\n0.892867 0.591895 0.909810 O\n0.392867 0.408105 0.590190 O\n0.151127 0.828429 0.192361 O\n0.651127 0.171571 0.307639 O\n0.848873 0.171571 0.807639 O\n0.348873 0.828429 0.692361 O\n0.267223 0.218281 0.385870 O\n0.767223 0.781719 0.114130 O\n0.732777 0.781719 0.614130 O\n0.232777 0.218281 0.885870 O\n",
"nsites": 44,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 5.525811902139391,
"density_atomic": 0.054545027415479744,
"volume": 806.6729834938704,
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"formula_full": "Hg8 Se8 O28",
"formula_reduced": "Hg2Se2O7",
"formula_anonymous": "A2B2C7",
"energy": -202.01200119,
"energy_per_atom": -4.591181845227273,
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"updated_at": "2021-11-28T01:36:51.594000Z",
"spacegroup": 14
},
{
"id": "mp-1207785",
"created_at": "2022-09-04T14:45:04.947842Z",
"structure_string": "Y12 Ir4\n1.0\n6.431889 0.000000 0.000000\n0.000000 7.286326 0.000000\n0.000000 0.000000 9.272045\nY Ir\n12 4\ndirect\n0.631376 0.036183 0.250000 Y\n0.368624 0.963817 0.750000 Y\n0.131376 0.463817 0.750000 Y\n0.868624 0.536183 0.250000 Y\n0.172211 0.177117 0.063410 Y\n0.827789 0.822883 0.936590 Y\n0.672211 0.322883 0.936590 Y\n0.827789 0.822883 0.563410 Y\n0.327789 0.677117 0.063410 Y\n0.172211 0.177117 0.436590 Y\n0.327789 0.677117 0.436590 Y\n0.672211 0.322883 0.563410 Y\n0.456854 0.383314 0.250000 Ir\n0.543146 0.616686 0.750000 Ir\n0.956854 0.116686 0.750000 Ir\n0.043146 0.883314 0.250000 Ir\n",
"nsites": 16,
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"elements": [
"Y",
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],
"chemical_system": "Ir-Y",
"density": 7.0151534119589725,
"density_atomic": 0.03682114699310443,
"volume": 434.53290585967767,
"volume_molar": 16.355114524617548,
"formula_full": "Y12 Ir4",
"formula_reduced": "Y3Ir",
"formula_anonymous": "AB3",
"energy": -122.05250967,
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"updated_at": "2021-11-28T01:36:48.695000Z",
"spacegroup": 62
},
{
"id": "mp-1399651",
"created_at": "2022-09-04T14:45:04.957577Z",
"structure_string": "Na2 I2 O8\n1.0\n5.529878 0.000000 0.000000\n-0.038019 5.548441 0.000000\n-2.725654 -2.783058 6.222070\nNa I O\n2 2 8\ndirect\n0.870255 0.374696 0.737858 Na\n0.117684 0.632459 0.236256 Na\n0.326414 0.921546 0.651988 I\n0.579874 0.177540 0.153098 I\n0.510393 0.198153 0.539446 O\n0.070369 0.228969 0.507170 O\n0.749548 0.430647 0.009766 O\n0.269284 0.066248 0.009492 O\n0.035163 0.747769 0.546098 O\n0.303867 0.469129 0.044866 O\n0.435811 0.749050 0.511759 O\n0.750064 0.995258 0.044480 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.7209333689129456,
"density_atomic": 0.0628578946892447,
"volume": 190.9068074793994,
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"formula_full": "Na2 I2 O8",
"formula_reduced": "NaIO4",
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},
{
"id": "mp-1246399",
"created_at": "2022-09-04T14:45:04.986668Z",
"structure_string": "Mg1 V2 Cr2 S8\n1.0\n6.026015 0.001508 3.481842\n2.015897 5.769695 3.472674\n-0.037801 -0.038526 7.030054\nMg V Cr S\n1 2 2 8\ndirect\n0.131285 0.119091 0.118887 Mg\n0.519872 0.513908 0.513794 V\n0.952263 0.513819 0.513908 V\n0.505767 0.503053 0.985437 Cr\n0.505783 0.985225 0.503026 Cr\n0.747765 0.743586 0.743564 S\n0.264744 0.265924 0.704464 S\n0.264671 0.704584 0.265976 S\n0.708709 0.264898 0.264999 S\n0.748921 0.255888 0.746369 S\n0.264739 0.743771 0.743827 S\n0.261466 0.264894 0.264922 S\n0.749031 0.746356 0.255810 S\n",
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Mg-S-V",
"density": 3.28936290392671,
"density_atomic": 0.05291082344432763,
"volume": 245.69642189898067,
"volume_molar": 11.381680283876987,
"formula_full": "Mg1 V2 Cr2 S8",
"formula_reduced": "MgV2(CrS4)2",
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"energy": -87.2160477,
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"updated_at": "2021-11-28T01:36:51.884000Z",
"spacegroup": 44
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{
"id": "mp-695655",
"created_at": "2022-09-04T14:45:04.883192Z",
"structure_string": "K2 Ga2 B2 P4 H6 O20\n1.0\n7.189547 0.000000 0.000000\n2.476380 7.950529 0.000000\n2.161041 1.635309 8.099180\nK Ga B P H O\n2 2 2 4 6 20\ndirect\n0.229791 0.343642 0.621467 K\n0.735339 0.698554 0.385640 K\n0.684192 0.488030 0.972594 Ga\n0.937888 0.968359 0.524444 Ga\n0.757145 0.995573 0.999521 B\n0.243650 0.012153 0.997891 B\n0.978145 0.011113 0.801743 P\n0.546808 0.185890 0.906950 P\n0.454518 0.820008 0.092396 P\n0.021873 0.979810 0.200843 P\n0.080476 0.797217 0.213591 H\n0.581040 0.179661 0.736814 H\n0.989514 0.481452 0.000923 H\n0.402371 0.832378 0.262293 H\n0.512513 0.967086 0.527966 H\n0.915397 0.195361 0.759877 H\n0.877929 0.239590 0.473368 O\n0.365583 0.966121 0.507935 O\n0.738271 0.634282 0.753073 O\n0.129436 0.475353 0.291057 O\n0.605085 0.255305 0.368495 O\n0.677335 0.841954 0.036941 O\n0.809778 0.024575 0.139835 O\n0.474292 0.629493 0.093869 O\n0.682048 0.327632 0.447622 O\n0.055140 0.675413 0.943225 O\n0.918000 0.386101 0.031917 O\n0.322654 0.692407 0.548445 O\n0.537138 0.370424 0.915824 O\n0.185573 0.005612 0.851574 O\n0.327331 0.161917 0.975014 O\n0.340105 0.810913 0.631873 O\n0.854335 0.523660 0.659121 O\n0.219068 0.337769 0.248171 O\n0.687498 0.946667 0.567838 O\n0.122742 0.738525 0.509850 O\n",
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"formula_full": "K2 Ga2 B2 P4 H6 O20",
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{
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"structure_string": "W4 N12 F20\n1.0\n10.026070 0.000000 0.000000\n0.000000 5.479515 0.000000\n0.000000 2.486914 11.037307\nW N F\n4 12 20\ndirect\n0.536197 0.849533 0.787371 W\n0.036197 0.150467 0.712629 W\n0.463803 0.150467 0.212629 W\n0.963803 0.849533 0.287371 W\n0.836795 0.402987 0.993217 N\n0.336795 0.597013 0.506783 N\n0.163205 0.597013 0.006783 N\n0.663205 0.402987 0.493217 N\n0.250477 0.477561 0.052146 N\n0.750477 0.522439 0.447854 N\n0.655653 0.647752 0.901993 N\n0.155653 0.352248 0.598007 N\n0.344347 0.352248 0.098007 N\n0.844347 0.647752 0.401993 N\n0.749523 0.522439 0.947854 N\n0.249523 0.477561 0.552146 N\n0.631535 0.146370 0.791547 F\n0.573958 0.428519 0.220432 F\n0.926042 0.428519 0.720432 F\n0.073958 0.571481 0.279568 F\n0.079019 0.914187 0.409932 F\n0.579019 0.085813 0.090068 F\n0.920981 0.085813 0.590068 F\n0.420981 0.914187 0.909932 F\n0.859425 0.794198 0.156288 F\n0.359425 0.205802 0.343712 F\n0.140575 0.205802 0.843712 F\n0.640575 0.794198 0.656288 F\n0.368465 0.853630 0.208453 F\n0.868465 0.146370 0.291547 F\n0.423783 0.047668 0.668752 F\n0.923783 0.952332 0.831248 F\n0.576217 0.952332 0.331248 F\n0.076217 0.047668 0.168752 F\n0.426042 0.571481 0.779568 F\n0.131535 0.853630 0.708453 F\n",
"nsites": 36,
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{
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],
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"updated_at": "2021-11-28T01:36:51.327000Z",
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},
{
"id": "mp-559489",
"created_at": "2022-09-04T14:45:04.919360Z",
"structure_string": "K8 Zr4 Si8 O28\n1.0\n5.645163 0.000000 0.000000\n0.000000 9.707978 0.000000\n0.000000 6.487527 12.806148\nK Zr Si O\n8 4 8 28\ndirect\n0.753633 0.036974 0.571380 K\n0.243135 0.516658 0.598470 K\n0.253633 0.963026 0.928620 K\n0.746367 0.036974 0.071380 K\n0.246367 0.963026 0.428620 K\n0.756865 0.483342 0.401530 K\n0.743135 0.483342 0.901530 K\n0.256865 0.516658 0.098470 K\n0.243425 0.765156 0.229633 Zr\n0.743425 0.234844 0.270367 Zr\n0.756575 0.234844 0.770367 Zr\n0.256575 0.765156 0.729633 Zr\n0.736435 0.825386 0.370667 Si\n0.763565 0.825386 0.870667 Si\n0.236435 0.174614 0.129333 Si\n0.263565 0.174614 0.629333 Si\n0.748365 0.664403 0.613730 Si\n0.751635 0.664403 0.113730 Si\n0.251635 0.335597 0.386270 Si\n0.248365 0.335597 0.886270 Si\n0.782480 0.685579 0.492157 O\n0.003569 0.742656 0.119717 O\n0.474786 0.251741 0.862479 O\n0.250680 0.008012 0.127732 O\n0.525214 0.748259 0.137521 O\n0.496431 0.742656 0.619717 O\n0.025214 0.251741 0.362479 O\n0.249320 0.008012 0.627732 O\n0.745761 0.476975 0.185053 O\n0.282480 0.314421 0.007843 O\n0.503569 0.257344 0.380283 O\n0.974786 0.748259 0.637521 O\n0.948080 0.797748 0.303733 O\n0.254239 0.523025 0.814947 O\n0.217520 0.314421 0.507843 O\n0.754239 0.476975 0.685053 O\n0.976095 0.209027 0.164532 O\n0.051920 0.202252 0.696267 O\n0.476095 0.790973 0.335468 O\n0.749320 0.991988 0.872268 O\n0.245761 0.523025 0.314947 O\n0.750680 0.991988 0.372268 O\n0.717520 0.685579 0.992157 O\n0.023905 0.790973 0.835468 O\n0.523905 0.209027 0.664532 O\n0.551920 0.797748 0.803733 O\n0.996431 0.257344 0.880283 O\n0.448080 0.202252 0.196267 O\n",
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"formula_full": "K8 Zr4 Si8 O28",
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{
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{
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{
"id": "mp-756554",
"created_at": "2022-09-04T14:45:05.003130Z",
"structure_string": "Li4 Cu3 Te1 O8\n1.0\n5.125166 -3.064287 0.000000\n5.125166 3.064287 0.000000\n3.293059 0.000000 4.981260\nLi Cu Te O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Te\n0.730021 0.730021 0.730021 O\n0.230166 0.230166 0.783833 O\n0.230166 0.783833 0.230166 O\n0.269979 0.269979 0.269979 O\n0.783833 0.230166 0.230166 O\n0.769834 0.769834 0.216167 O\n0.769834 0.216167 0.769834 O\n0.216167 0.769834 0.769834 O\n",
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"formula_full": "Li4 Cu3 Te1 O8",
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]
}