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{
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"results": [
{
"id": "mp-1197578",
"created_at": "2022-09-04T14:42:26.594416Z",
"structure_string": "Ca8 As8 O40\n1.0\n-6.782001 0.000000 0.000000\n0.000000 0.000000 -7.723025\n0.000000 -16.115979 0.000000\nCa As O\n8 8 40\ndirect\n0.365286 0.185801 0.446017 Ca\n0.134714 0.314199 0.946017 Ca\n0.865286 0.314199 0.553983 Ca\n0.634714 0.185801 0.053983 Ca\n0.634714 0.814199 0.553983 Ca\n0.865286 0.685801 0.053983 Ca\n0.134714 0.685801 0.446017 Ca\n0.365286 0.814199 0.946017 Ca\n0.842419 0.070547 0.384911 As\n0.657581 0.429453 0.884911 As\n0.342419 0.429453 0.615089 As\n0.157581 0.070547 0.115089 As\n0.157581 0.929453 0.615089 As\n0.342419 0.570547 0.115089 As\n0.657581 0.570547 0.384911 As\n0.842419 0.929453 0.884911 As\n0.698428 0.139634 0.300775 O\n0.801572 0.360366 0.800775 O\n0.198428 0.360366 0.699225 O\n0.301572 0.139634 0.199225 O\n0.301572 0.860366 0.699225 O\n0.198428 0.639634 0.199225 O\n0.801572 0.639634 0.300775 O\n0.698428 0.860366 0.800775 O\n0.024904 0.211007 0.415832 O\n0.475096 0.288993 0.915832 O\n0.524904 0.288993 0.584168 O\n0.975096 0.211007 0.084168 O\n0.975096 0.788993 0.584168 O\n0.524904 0.711007 0.084168 O\n0.475096 0.711007 0.415832 O\n0.024904 0.788993 0.915832 O\n0.951613 0.874967 0.361770 O\n0.548387 0.625033 0.861770 O\n0.451613 0.625033 0.638230 O\n0.048387 0.874967 0.138230 O\n0.048387 0.125033 0.638230 O\n0.451613 0.374967 0.138230 O\n0.548387 0.374967 0.361770 O\n0.951613 0.125033 0.861770 O\n0.694912 0.063801 0.472541 O\n0.805088 0.436199 0.972541 O\n0.194912 0.436199 0.527459 O\n0.305088 0.063801 0.027459 O\n0.305088 0.936199 0.527459 O\n0.194912 0.563801 0.027459 O\n0.805088 0.563801 0.472541 O\n0.694912 0.936199 0.972541 O\n0.404959 0.982744 0.331960 O\n0.095041 0.517256 0.831960 O\n0.904959 0.517256 0.668040 O\n0.595041 0.982744 0.168040 O\n0.595041 0.017256 0.668040 O\n0.904959 0.482744 0.168040 O\n0.095041 0.482744 0.331960 O\n0.404959 0.017256 0.831960 O\n",
"nsites": 56,
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"elements": [
"Ca",
"As",
"O"
],
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"volume_molar": 9.077470753603398,
"formula_full": "Ca8 As8 O40",
"formula_reduced": "CaAsO5",
"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:35:44.829000Z",
"spacegroup": 60
},
{
"id": "mp-756259",
"created_at": "2022-09-04T14:44:13.982441Z",
"structure_string": "Li8 Mn10 Nb2 O24\n1.0\n-2.500200 4.616826 0.238032\n0.890018 1.548058 21.205657\n5.247753 0.156129 0.237616\nLi Mn Nb O\n8 10 2 24\ndirect\n0.432759 0.354504 0.076937 Li\n0.432422 0.854437 0.076756 Li\n0.922747 0.145502 0.567249 Li\n0.923316 0.645569 0.567677 Li\n0.076694 0.354498 0.433012 Li\n0.075971 0.854619 0.431323 Li\n0.566985 0.145512 0.922975 Li\n0.568664 0.645395 0.924078 Li\n0.164792 0.750015 0.835117 Mn\n0.665488 0.500180 0.334434 Mn\n0.665677 0.999797 0.334539 Mn\n0.334346 0.999734 0.666107 Mn\n0.333982 0.500221 0.665672 Mn\n0.499843 0.250073 0.500113 Mn\n0.499391 0.750011 0.500670 Mn\n0.835948 0.249984 0.164191 Mn\n0.837020 0.750000 0.163038 Mn\n0.163889 0.249983 0.836207 Mn\n0.999812 0.999982 0.000080 Nb\n0.999938 0.499989 0.000199 Nb\n0.156416 0.295157 0.156704 O\n0.157430 0.795289 0.156886 O\n0.843161 0.204881 0.843443 O\n0.843170 0.704736 0.842636 O\n0.304891 0.043634 0.305305 O\n0.304297 0.544019 0.304576 O\n0.694791 0.456319 0.695168 O\n0.695519 0.955940 0.695785 O\n0.662800 0.051881 0.002225 O\n0.662850 0.552070 0.002290 O\n0.997802 0.448100 0.337218 O\n0.997781 0.947912 0.337223 O\n0.002042 0.051863 0.663191 O\n0.001636 0.552111 0.663010 O\n0.336857 0.448113 0.997947 O\n0.337063 0.947867 0.998438 O\n0.592197 0.195047 0.226110 O\n0.592912 0.695373 0.226354 O\n0.773712 0.304988 0.407587 O\n0.773801 0.804667 0.407146 O\n0.225776 0.195040 0.592477 O\n0.228154 0.694776 0.592132 O\n0.407310 0.304973 0.773965 O\n0.407947 0.805238 0.771810 O\n",
"nsites": 44,
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"elements": [
"Li",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 3.7639041577255203,
"density_atomic": 0.08490096935110479,
"volume": 518.250855511904,
"volume_molar": 7.093135456552518,
"formula_full": "Li8 Mn10 Nb2 O24",
"formula_reduced": "Li4Mn5NbO12",
"formula_anonymous": "AB4C5D12",
"energy": -343.16446646,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:30.835000Z",
"spacegroup": 12
},
{
"id": "mp-1201359",
"created_at": "2022-09-04T14:39:45.012666Z",
"structure_string": "Mg1 Fe4 S6 O46\n1.0\n7.259559 0.000000 0.000000\n1.696463 7.386769 0.000000\n1.108658 2.983152 17.663573\nMg Fe S O\n1 4 6 46\ndirect\n0.000000 0.000000 0.000000 Mg\n0.476536 0.312518 0.316728 Fe\n0.523464 0.687482 0.683272 Fe\n0.899546 0.350928 0.688639 Fe\n0.100454 0.649072 0.311361 Fe\n0.302289 0.052832 0.741455 S\n0.697711 0.947168 0.258545 S\n0.128935 0.272457 0.430266 S\n0.871065 0.727543 0.569734 S\n0.161287 0.407399 0.188623 S\n0.838713 0.592601 0.811377 S\n0.157254 0.207289 0.700352 O\n0.842746 0.792711 0.299648 O\n0.466712 0.119521 0.757650 O\n0.533288 0.880479 0.242350 O\n0.646725 0.076664 0.316648 O\n0.353275 0.923336 0.683352 O\n0.775688 0.036966 0.188765 O\n0.224312 0.963034 0.811235 O\n0.028242 0.450377 0.381800 O\n0.971758 0.549623 0.618200 O\n0.178858 0.306020 0.502854 O\n0.821142 0.693980 0.497146 O\n0.305923 0.191142 0.386903 O\n0.694077 0.808858 0.613097 O\n0.001663 0.144264 0.436746 O\n0.998337 0.855736 0.563254 O\n0.167257 0.422609 0.106198 O\n0.832743 0.577391 0.893802 O\n0.875432 0.397603 0.792247 O\n0.124568 0.602397 0.207753 O\n0.018581 0.311590 0.225466 O\n0.981419 0.688410 0.774534 O\n0.353252 0.310221 0.219457 O\n0.646748 0.689779 0.780543 O\n0.637782 0.466999 0.661378 O\n0.362218 0.533001 0.338622 O\n0.654495 0.435788 0.287900 O\n0.345505 0.564212 0.712100 O\n0.649371 0.340098 0.468370 O\n0.350629 0.659902 0.531630 O\n0.170691 0.214902 0.934631 O\n0.829309 0.785098 0.065369 O\n0.865872 0.139682 0.621189 O\n0.134128 0.860318 0.378811 O\n0.709049 0.236175 0.016551 O\n0.290951 0.763825 0.983449 O\n0.810019 0.086654 0.687384 O\n0.189981 0.913346 0.312616 O\n0.093163 0.055198 0.092525 O\n0.906837 0.944802 0.907475 O\n0.301621 0.280513 0.949881 O\n0.698379 0.719487 0.050119 O\n0.568181 0.278883 0.525018 O\n0.431819 0.721117 0.474982 O\n0.640239 0.324912 0.066713 O\n0.359761 0.675088 0.933287 O\n",
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"elements": [
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"Fe",
"S",
"O"
],
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"density": 2.061724391507045,
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"volume": 947.2035447210664,
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"formula_full": "Mg1 Fe4 S6 O46",
"formula_reduced": "MgFe4(S3O23)2",
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"updated_at": "2021-11-28T01:34:26.327000Z",
"spacegroup": 2
},
{
"id": "mp-27156",
"created_at": "2022-09-04T14:41:26.171237Z",
"structure_string": "V8 Co8 O28\n1.0\n8.467621 0.000000 0.000000\n0.000000 6.693840 0.000000\n0.000000 1.718038 9.426478\nV Co O\n8 8 28\ndirect\n0.258627 0.639193 0.031001 V\n0.758627 0.360807 0.468999 V\n0.741373 0.360807 0.968999 V\n0.241373 0.639193 0.531001 V\n0.518547 0.805919 0.313620 V\n0.018547 0.194081 0.186380 V\n0.481453 0.194081 0.686380 V\n0.981453 0.805919 0.813620 V\n0.621326 0.853807 0.963399 Co\n0.121326 0.146193 0.536601 Co\n0.378674 0.146193 0.036601 Co\n0.878674 0.853807 0.463399 Co\n0.887312 0.694158 0.180240 Co\n0.387312 0.305842 0.319760 Co\n0.112688 0.305842 0.819760 Co\n0.612688 0.694158 0.680240 Co\n0.631381 0.393458 0.623577 O\n0.131381 0.606542 0.876423 O\n0.368619 0.606542 0.376423 O\n0.868619 0.393458 0.123577 O\n0.628515 0.572082 0.896032 O\n0.128515 0.427918 0.603968 O\n0.371485 0.427918 0.103968 O\n0.871485 0.572082 0.396032 O\n0.868776 0.828236 0.960020 O\n0.368776 0.171764 0.539980 O\n0.131224 0.171764 0.039980 O\n0.631224 0.828236 0.460020 O\n0.858509 0.746169 0.681682 O\n0.358509 0.253831 0.818318 O\n0.141491 0.253831 0.318318 O\n0.641491 0.746169 0.181682 O\n0.876959 0.320602 0.848699 O\n0.376959 0.679398 0.651301 O\n0.123041 0.679398 0.151301 O\n0.623041 0.320602 0.348699 O\n0.582379 0.970540 0.747472 O\n0.082379 0.029460 0.752528 O\n0.417621 0.029460 0.252528 O\n0.917621 0.970540 0.247472 O\n0.878958 0.146788 0.505625 O\n0.378958 0.853212 0.994375 O\n0.121042 0.853212 0.494375 O\n0.621042 0.146788 0.005625 O\n",
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"elements": [
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],
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"density": 4.1240842282542935,
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"volume": 534.3012583279104,
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"formula_full": "V8 Co8 O28",
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"updated_at": "2021-11-28T01:35:19.593000Z",
"spacegroup": 14
},
{
"id": "mp-1245121",
"created_at": "2022-09-04T14:47:55.198011Z",
"structure_string": "Zn50 S50\n1.0\n12.734203 0.602753 0.866100\n0.589183 13.682042 0.123827\n0.892227 0.119205 13.869363\nZn S\n50 50\ndirect\n0.402224 0.634407 0.782713 Zn\n0.418453 0.276843 0.771649 Zn\n0.549235 0.385106 0.836289 Zn\n0.334509 0.072863 0.599334 Zn\n0.902206 0.810241 0.232522 Zn\n0.837525 0.578507 0.363807 Zn\n0.917730 0.244993 0.887081 Zn\n0.644650 0.696006 0.813668 Zn\n0.068698 0.374558 0.004570 Zn\n0.236734 0.214954 0.788320 Zn\n0.521561 0.280307 0.384588 Zn\n0.914603 0.708343 0.833502 Zn\n0.370294 0.853731 0.766203 Zn\n0.213431 0.078407 0.329195 Zn\n0.079370 0.721336 0.443289 Zn\n0.609721 0.315951 0.078522 Zn\n0.374270 0.360324 0.550634 Zn\n0.745686 0.038389 0.332655 Zn\n0.535209 0.073574 0.049101 Zn\n0.079980 0.995954 0.751871 Zn\n0.351011 0.839525 0.399957 Zn\n0.484424 0.014708 0.349143 Zn\n0.974352 0.201885 0.720958 Zn\n0.606527 0.996229 0.589260 Zn\n0.331525 0.300739 0.367556 Zn\n0.387366 0.935035 0.970945 Zn\n0.073006 0.643502 0.923908 Zn\n0.597812 0.507754 0.605392 Zn\n0.756667 0.261518 0.642104 Zn\n0.706928 0.974365 0.888192 Zn\n0.500637 0.618173 0.240647 Zn\n0.066899 0.457303 0.703375 Zn\n0.563728 0.192954 0.848836 Zn\n0.982329 0.163503 0.131898 Zn\n0.362734 0.946361 0.156145 Zn\n0.840028 0.891189 0.681438 Zn\n0.770313 0.365641 0.238049 Zn\n0.854914 0.501304 0.721508 Zn\n0.125135 0.507481 0.469661 Zn\n0.689248 0.533581 0.005324 Zn\n0.329769 0.630336 0.388438 Zn\n0.953800 0.386826 0.591509 Zn\n0.262805 0.374068 0.876904 Zn\n0.754190 0.795235 0.435842 Zn\n0.258605 0.218737 0.124449 Zn\n0.530273 0.623800 0.407693 Zn\n0.026792 0.320860 0.358628 Zn\n0.219789 0.659180 0.209940 Zn\n0.405158 0.780204 0.056129 Zn\n0.094762 0.788778 0.808391 Zn\n0.561276 0.652342 0.686025 S\n0.898657 0.120888 0.283430 S\n0.473146 0.875876 0.264053 S\n0.000898 0.800051 0.089786 S\n0.232625 0.367288 0.049888 S\n0.186004 0.246060 0.302192 S\n0.633805 0.276785 0.229943 S\n0.388008 0.632709 0.121044 S\n0.409438 0.123640 0.168539 S\n0.067381 0.639571 0.594238 S\n0.446839 0.938091 0.631684 S\n0.670061 0.126137 0.696275 S\n0.522247 0.436302 0.484756 S\n0.270695 0.987168 0.863064 S\n0.261763 0.733544 0.739136 S\n0.769342 0.920956 0.539548 S\n0.170498 0.985513 0.206108 S\n0.868793 0.262911 0.338671 S\n0.523755 0.029532 0.892087 S\n0.929664 0.718924 0.369748 S\n0.919945 0.296450 0.047718 S\n0.760520 0.820184 0.827875 S\n0.802327 0.057846 0.754131 S\n0.821717 0.518802 0.205185 S\n0.552723 0.442878 0.991498 S\n0.154901 0.128994 0.682615 S\n0.593429 0.106548 0.422108 S\n0.959414 0.461030 0.435156 S\n0.699194 0.408480 0.709230 S\n0.690091 0.638287 0.461691 S\n0.698110 0.200930 0.961550 S\n0.789311 0.581121 0.868990 S\n0.739168 0.884431 0.282840 S\n0.386942 0.713378 0.506512 S\n0.199622 0.785456 0.330692 S\n0.149834 0.091679 0.095489 S\n0.697648 0.606558 0.151444 S\n0.190102 0.387915 0.573875 S\n0.923989 0.226062 0.569622 S\n0.088495 0.662635 0.091472 S\n0.236402 0.519402 0.326889 S\n0.118283 0.941528 0.903361 S\n0.309972 0.015341 0.442900 S\n0.722945 0.064253 0.033260 S\n0.906028 0.659528 0.650627 S\n0.426783 0.210947 0.619900 S\n0.098275 0.476386 0.864610 S\n0.023089 0.873524 0.675888 S\n0.392753 0.460855 0.784176 S\n0.469827 0.761002 0.889376 S\n",
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"volume": 2400.898831122566,
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"formula_full": "Zn50 S50",
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"spacegroup": 1
},
{
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"id": "mp-1197717",
"created_at": "2022-09-04T14:41:11.946301Z",
"structure_string": "Pr2 H16 C4 S4 I6 N8 O18\n1.0\n0.000000 8.085241 0.000000\n-8.160095 4.042620 -5.806044\n-9.139150 4.042620 7.177652\nPr H C S I N O\n2 16 4 4 6 8 18\ndirect\n0.615247 0.250000 0.750000 Pr\n0.384753 0.750000 0.250000 Pr\n0.135820 0.735271 0.758195 H\n0.629286 0.764729 0.741805 H\n0.864180 0.264729 0.241805 H\n0.370714 0.235271 0.258195 H\n0.046501 0.905670 0.771641 H\n0.723812 0.594330 0.728359 H\n0.953499 0.094330 0.228359 H\n0.276188 0.405670 0.271641 H\n0.941736 0.574793 0.904877 H\n0.421407 0.925207 0.595123 H\n0.058264 0.425207 0.095123 H\n0.578593 0.074793 0.404877 H\n0.768473 0.641382 0.019986 H\n0.429840 0.858618 0.480014 H\n0.231527 0.358618 0.980014 H\n0.570160 0.141382 0.519986 H\n0.920450 0.771122 0.900012 C\n0.591583 0.728878 0.599988 C\n0.079550 0.228878 0.099988 C\n0.408417 0.271122 0.400012 C\n0.775455 0.906533 0.981372 S\n0.663359 0.593467 0.518628 S\n0.224545 0.093467 0.018628 S\n0.336641 0.406533 0.481372 S\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.612487 0.970584 0.238680 I\n0.821751 0.529416 0.261320 I\n0.387513 0.029416 0.761320 I\n0.178249 0.470584 0.738680 I\n0.053131 0.802349 0.807954 N\n0.663434 0.697651 0.692046 N\n0.946869 0.197651 0.192046 N\n0.336566 0.302349 0.307954 N\n0.876849 0.654265 0.944478 N\n0.475593 0.845735 0.555522 N\n0.123151 0.345735 0.055522 N\n0.524407 0.154265 0.444478 N\n0.281184 0.250000 0.750000 O\n0.718816 0.750000 0.250000 O\n0.932485 0.131021 0.600997 O\n0.664503 0.368979 0.899003 O\n0.067515 0.868979 0.399003 O\n0.335497 0.631021 0.100997 O\n0.785531 0.035651 0.874540 O\n0.695722 0.464349 0.625460 O\n0.214469 0.964349 0.125460 O\n0.304278 0.535651 0.374540 O\n0.514132 0.365198 0.517195 O\n0.396525 0.134802 0.982805 O\n0.485868 0.634802 0.482805 O\n0.603475 0.865198 0.017195 O\n0.620403 0.063177 0.668427 O\n0.352007 0.436823 0.831573 O\n0.379597 0.936823 0.331573 O\n0.647993 0.563177 0.168427 O\n",
"nsites": 58,
"nelements": 7,
"elements": [
"Pr",
"H",
"C",
"S",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-O-Pr-S",
"density": 3.009348932432343,
"density_atomic": 0.06426046596613917,
"volume": 902.5767107036229,
"volume_molar": 9.371455169922442,
"formula_full": "Pr2 H16 C4 S4 I6 N8 O18",
"formula_reduced": "PrH8C2S2I3N4O9",
"formula_anonymous": "AB2C2D3E4F8G9",
"energy": -325.34608391,
"energy_per_atom": -5.6094152398275865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.09208391,
"band_gap": 0.4975,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9924438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.223000Z",
"spacegroup": 15
}
]
}