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{
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"results": [
{
"id": "mp-754109",
"created_at": "2022-09-04T14:41:49.338872Z",
"structure_string": "Pr2 As2 O8\n1.0\n-2.599527 2.599527 5.926529\n2.599527 -2.599527 5.926529\n2.599527 2.599527 -5.926529\nPr As O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n0.307639 0.920852 0.882811 O\n0.038041 0.424829 0.117189 O\n0.174829 0.557639 0.886787 O\n0.670852 0.288041 0.113213 O\n0.442361 0.329148 0.617189 O\n0.711959 0.825171 0.382811 O\n0.575171 0.692361 0.613213 O\n0.079148 0.961959 0.386787 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"As",
"O"
],
"chemical_system": "As-O-Pr",
"density": 5.801220946604149,
"density_atomic": 0.07490868542253974,
"volume": 160.19504190083205,
"volume_molar": 8.039309094840904,
"formula_full": "Pr2 As2 O8",
"formula_reduced": "PrAsO4",
"formula_anonymous": "ABC4",
"energy": -91.77005576,
"energy_per_atom": -7.647504646666667,
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"updated_at": "2021-11-28T01:35:25.984000Z",
"spacegroup": 88
},
{
"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,
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"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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"updated_at": "2021-11-28T01:35:40.492000Z",
"spacegroup": 147
},
{
"id": "mp-1196516",
"created_at": "2022-09-04T14:41:54.992271Z",
"structure_string": "P14 H108 Ir4 C36 Cl2 F12\n1.0\n9.419019 -0.010846 3.243842\n-0.592527 15.297855 1.882715\n0.101739 0.050281 14.979677\nP H Ir C Cl F\n14 108 4 36 2 12\ndirect\n0.702043 0.934667 0.178850 P\n0.297957 0.065333 0.821150 P\n0.923147 0.972553 0.299952 P\n0.076853 0.027447 0.700048 P\n0.687068 0.841948 0.479857 P\n0.312932 0.158052 0.520143 P\n0.634566 0.551519 0.253426 P\n0.365434 0.448481 0.746574 P\n0.934117 0.484415 0.294423 P\n0.065883 0.515585 0.705577 P\n0.095334 0.631626 0.098874 P\n0.904666 0.368374 0.901126 P\n0.631361 0.755252 0.853749 P\n0.368639 0.244748 0.146251 P\n0.831969 0.071663 0.099222 H\n0.168031 0.928337 0.900778 H\n0.662533 0.067812 0.082802 H\n0.337467 0.932188 0.917198 H\n0.674181 0.089421 0.193997 H\n0.325819 0.910579 0.806003 H\n0.810886 0.814392 0.098961 H\n0.189114 0.185608 0.901039 H\n0.737712 0.883188 0.022763 H\n0.262288 0.116812 0.977237 H\n0.901885 0.914776 0.037463 H\n0.098115 0.085224 0.962537 H\n0.443048 0.947004 0.243460 H\n0.556952 0.052996 0.756540 H\n0.501094 0.923612 0.122701 H\n0.498906 0.076388 0.877299 H\n0.489467 0.838358 0.217620 H\n0.510533 0.161642 0.782380 H\n0.854949 0.086725 0.404301 H\n0.145051 0.913275 0.595699 H\n0.026473 0.112155 0.313126 H\n0.973527 0.887845 0.686874 H\n0.866468 0.125157 0.284766 H\n0.133532 0.874843 0.715234 H\n0.079928 0.860087 0.324252 H\n0.920072 0.139913 0.675748 H\n0.136326 0.962709 0.347658 H\n0.863674 0.037291 0.652342 H\n0.990142 0.898726 0.434602 H\n0.009858 0.101274 0.565398 H\n0.018678 0.044425 0.134676 H\n0.981322 0.955575 0.865324 H\n0.156004 0.002050 0.176285 H\n0.843996 0.997950 0.823715 H\n0.044841 0.929122 0.143982 H\n0.955159 0.070878 0.856018 H\n0.473156 0.748617 0.510143 H\n0.526844 0.251383 0.489857 H\n0.477566 0.790028 0.615606 H\n0.522434 0.209972 0.384394 H\n0.428718 0.859134 0.527072 H\n0.571282 0.140866 0.472928 H\n0.885636 0.757742 0.501330 H\n0.114364 0.242258 0.498670 H\n0.729223 0.734967 0.604755 H\n0.270777 0.265033 0.395245 H\n0.744972 0.690138 0.496660 H\n0.255028 0.309862 0.503340 H\n0.632590 0.979564 0.543063 H\n0.367410 0.020436 0.456937 H\n0.664656 0.898651 0.630351 H\n0.335344 0.101349 0.369649 H\n0.809785 0.951769 0.533272 H\n0.190215 0.048231 0.466728 H\n0.603505 0.400670 0.331884 H\n0.396495 0.599330 0.668116 H\n0.457778 0.428769 0.290947 H\n0.542222 0.571231 0.709053 H\n0.625639 0.406511 0.208696 H\n0.374361 0.593489 0.791304 H\n0.541332 0.667433 0.346038 H\n0.458668 0.332567 0.653962 H\n0.402224 0.585476 0.365952 H\n0.597776 0.414524 0.634048 H\n0.535369 0.568680 0.422392 H\n0.464631 0.431320 0.577608 H\n0.597167 0.561780 0.098620 H\n0.402833 0.438220 0.901380 H\n0.444247 0.591840 0.190111 H\n0.555753 0.408160 0.809889 H\n0.594919 0.666412 0.136867 H\n0.405081 0.333588 0.863133 H\n0.044091 0.362692 0.209535 H\n0.955909 0.637308 0.790465 H\n0.984973 0.332543 0.335488 H\n0.015027 0.667457 0.664512 H\n0.858752 0.340795 0.273211 H\n0.141248 0.659205 0.726789 H\n0.082004 0.578862 0.343168 H\n0.917996 0.421138 0.656832 H\n0.111014 0.466059 0.376072 H\n0.888986 0.533941 0.623928 H\n0.190812 0.516484 0.255917 H\n0.809188 0.483516 0.744083 H\n0.702242 0.453052 0.422262 H\n0.297758 0.546948 0.577738 H\n0.846476 0.425505 0.464756 H\n0.153524 0.574495 0.535244 H\n0.804609 0.537765 0.443158 H\n0.195391 0.462235 0.556842 H\n0.983762 0.715347 0.991015 H\n0.016238 0.284653 0.008985 H\n0.174304 0.728112 0.947217 H\n0.825696 0.271888 0.052783 H\n0.088490 0.629885 0.937800 H\n0.911510 0.370115 0.062200 H\n0.225298 0.695873 0.189364 H\n0.774702 0.304127 0.810636 H\n0.309917 0.727989 0.063523 H\n0.690083 0.272011 0.936477 H\n0.148305 0.776276 0.127939 H\n0.851695 0.223724 0.872061 H\n0.166210 0.497968 0.031377 H\n0.833790 0.502032 0.968623 H\n0.316746 0.573729 0.000577 H\n0.683254 0.426271 0.999423 H\n0.251967 0.510744 0.115624 H\n0.748033 0.489256 0.884376 H\n0.743558 0.882855 0.317992 Ir\n0.256442 0.117145 0.682008 Ir\n0.871996 0.591362 0.207425 Ir\n0.128004 0.408638 0.792575 Ir\n0.718983 0.051825 0.134085 C\n0.281017 0.948175 0.865915 C\n0.796348 0.882547 0.073172 C\n0.203652 0.117453 0.926828 C\n0.515352 0.908397 0.192553 C\n0.484648 0.091603 0.807447 C\n0.917755 0.084949 0.329068 C\n0.082245 0.915051 0.670932 C\n0.043789 0.919131 0.358230 C\n0.956211 0.080869 0.641770 C\n0.047625 0.988676 0.176556 C\n0.952375 0.011324 0.823444 C\n0.497933 0.806634 0.538474 C\n0.502067 0.193366 0.461526 C\n0.769305 0.747342 0.526363 C\n0.230695 0.252658 0.473637 C\n0.699919 0.925527 0.554428 C\n0.300081 0.074473 0.445572 C\n0.573540 0.436408 0.273652 C\n0.426460 0.563592 0.726348 C\n0.514786 0.596854 0.357465 C\n0.485214 0.403146 0.642535 C\n0.561285 0.597206 0.160781 C\n0.438715 0.402794 0.839219 C\n0.957943 0.369160 0.276262 C\n0.042057 0.630840 0.723738 C\n0.095887 0.513744 0.319570 C\n0.904113 0.486256 0.680430 C\n0.809573 0.473507 0.418150 C\n0.190427 0.526493 0.581850 C\n0.083138 0.681416 0.982992 C\n0.916862 0.318584 0.017008 C\n0.207026 0.715699 0.121510 C\n0.792974 0.284301 0.878490 C\n0.220408 0.545705 0.057893 C\n0.779592 0.454295 0.942107 C\n0.800097 0.736735 0.260004 Cl\n0.199903 0.263265 0.739996 Cl\n0.555918 0.818523 0.935222 F\n0.444082 0.181477 0.064778 F\n0.766411 0.744179 0.893049 F\n0.233589 0.255821 0.106951 F\n0.706878 0.692176 0.771464 F\n0.293122 0.307824 0.228536 F\n0.496888 0.766697 0.813182 F\n0.503112 0.233303 0.186818 F\n0.713459 0.841876 0.779316 F\n0.286541 0.158124 0.220684 F\n0.549275 0.668954 0.927252 F\n0.450725 0.331046 0.072748 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"P",
"H",
"Ir",
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-Ir-P",
"density": 1.5759281866086337,
"density_atomic": 0.08177305807253206,
"volume": 2152.298130319272,
"volume_molar": 7.364455851288341,
"formula_full": "P14 H108 Ir4 C36 Cl2 F12",
"formula_reduced": "P7H54Ir2C18ClF6",
"formula_anonymous": "AB2C6D7E18F54",
"energy": -912.1300791799998,
"energy_per_atom": -5.182557268068181,
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"energy_uncorrected": -906.58607918,
"band_gap": 1.031,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:38.447000Z",
"spacegroup": 2
},
{
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