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"results": [
{
"id": "mp-1204413",
"created_at": "2022-09-04T14:47:57.419355Z",
"structure_string": "Mn6 P8 H24 N4 O32\n1.0\n8.509377 0.000000 0.000000\n0.000000 9.531313 0.000000\n0.000000 1.620624 9.447054\nMn P H N O\n6 8 24 4 32\ndirect\n0.138281 0.862593 0.003026 Mn\n0.638281 0.137407 0.496974 Mn\n0.861719 0.137407 0.996974 Mn\n0.361719 0.862593 0.503026 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.054622 0.701104 0.736006 P\n0.554622 0.298896 0.763994 P\n0.945378 0.298896 0.263994 P\n0.445378 0.701104 0.236006 P\n0.802793 0.902729 0.788857 P\n0.302793 0.097271 0.711143 P\n0.197207 0.097271 0.211143 P\n0.697207 0.902729 0.288857 P\n0.331399 0.467748 0.079051 H\n0.831399 0.532252 0.420949 H\n0.668601 0.532252 0.920949 H\n0.168601 0.467748 0.579051 H\n0.209036 0.532967 0.945307 H\n0.709036 0.467033 0.554693 H\n0.790964 0.467033 0.054693 H\n0.290964 0.532967 0.445307 H\n0.372248 0.440292 0.913702 H\n0.872248 0.559708 0.586298 H\n0.627752 0.559708 0.086298 H\n0.127752 0.440292 0.413702 H\n0.220972 0.351776 0.004019 H\n0.720972 0.648224 0.495981 H\n0.779028 0.648224 0.995981 H\n0.279028 0.351776 0.504019 H\n0.002588 0.623043 0.208584 H\n0.502588 0.376957 0.291416 H\n0.997412 0.376957 0.791416 H\n0.497412 0.623043 0.708584 H\n0.963414 0.777936 0.243891 H\n0.463414 0.222064 0.256109 H\n0.036586 0.222064 0.756109 H\n0.536586 0.777936 0.743891 H\n0.281171 0.446051 0.986242 N\n0.781171 0.553949 0.513758 N\n0.718829 0.553949 0.013758 N\n0.218829 0.446051 0.486242 N\n0.358096 0.131693 0.144277 O\n0.858096 0.868307 0.355723 O\n0.641904 0.868307 0.855723 O\n0.141904 0.131693 0.644277 O\n0.378395 0.812809 0.115671 O\n0.878395 0.187191 0.384329 O\n0.621605 0.187191 0.884329 O\n0.121605 0.812809 0.615671 O\n0.299510 0.004162 0.858793 O\n0.799510 0.995838 0.641207 O\n0.700490 0.995838 0.141207 O\n0.200490 0.004162 0.358793 O\n0.919692 0.958196 0.888944 O\n0.419692 0.041804 0.611056 O\n0.080308 0.041804 0.111056 O\n0.580308 0.958196 0.388944 O\n0.008070 0.726119 0.170683 O\n0.508070 0.273881 0.329317 O\n0.991930 0.273881 0.829317 O\n0.491930 0.726119 0.670683 O\n0.139257 0.697159 0.877419 O\n0.639257 0.302841 0.622581 O\n0.860743 0.302841 0.122581 O\n0.360743 0.697159 0.377419 O\n0.872298 0.748255 0.761771 O\n0.372298 0.251745 0.738229 O\n0.127702 0.251745 0.238229 O\n0.627702 0.748255 0.261771 O\n0.037212 0.552862 0.696858 O\n0.537212 0.447138 0.803142 O\n0.962788 0.447138 0.303142 O\n0.462788 0.552862 0.196858 O\n",
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"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-P",
"density": 2.534811675836622,
"density_atomic": 0.09657947164444063,
"volume": 766.2083747199671,
"volume_molar": 6.235425248722253,
"formula_full": "Mn6 P8 H24 N4 O32",
"formula_reduced": "Mn3P4H12(NO8)2",
"formula_anonymous": "A2B3C4D12E16",
"energy": -508.77287967,
"energy_per_atom": -6.87530918472973,
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"updated_at": "2021-11-28T01:38:19.648000Z",
"spacegroup": 14
},
{
"id": "mp-1198436",
"created_at": "2022-09-04T14:47:57.363622Z",
"structure_string": "Mo4 N8 O32\n1.0\n5.403360 0.000000 0.000000\n0.000000 8.669870 0.000000\n0.000000 6.108836 14.092301\nMo N O\n4 8 32\ndirect\n0.668483 0.440176 0.175737 Mo\n0.831517 0.440176 0.675737 Mo\n0.331517 0.559824 0.824263 Mo\n0.168483 0.559824 0.324263 Mo\n0.886600 0.147831 0.275979 N\n0.613400 0.147831 0.775979 N\n0.113400 0.852169 0.724021 N\n0.386600 0.852169 0.224021 N\n0.862054 0.714948 0.044012 N\n0.637946 0.714948 0.544012 N\n0.137946 0.285052 0.955988 N\n0.362054 0.285052 0.455988 N\n0.980732 0.015550 0.324011 O\n0.519268 0.015550 0.824011 O\n0.019268 0.984450 0.675989 O\n0.480732 0.984450 0.175989 O\n0.671467 0.198482 0.295386 O\n0.828533 0.198482 0.795386 O\n0.328533 0.801518 0.704614 O\n0.171467 0.801518 0.204614 O\n0.982067 0.259764 0.199265 O\n0.517933 0.259764 0.699265 O\n0.017933 0.740236 0.800735 O\n0.482067 0.740236 0.300735 O\n0.647497 0.705607 0.086933 O\n0.852503 0.705607 0.586933 O\n0.352503 0.294393 0.913067 O\n0.147497 0.294393 0.413067 O\n0.970677 0.569021 0.075202 O\n0.529323 0.569021 0.575202 O\n0.029323 0.430979 0.924798 O\n0.470677 0.430979 0.424798 O\n0.944699 0.842121 0.985042 O\n0.555301 0.842121 0.485042 O\n0.055301 0.157879 0.014958 O\n0.444699 0.157879 0.514958 O\n0.536589 0.370615 0.097085 O\n0.963411 0.370615 0.597085 O\n0.463411 0.629385 0.902915 O\n0.036589 0.629385 0.402915 O\n0.407279 0.482630 0.234722 O\n0.092721 0.482630 0.734722 O\n0.592721 0.517370 0.765278 O\n0.907279 0.517370 0.265278 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "Mo-N-O",
"density": 2.53491054769132,
"density_atomic": 0.06664909807488277,
"volume": 660.1739749060722,
"volume_molar": 9.035592279484261,
"formula_full": "Mo4 N8 O32",
"formula_reduced": "Mo(NO4)2",
"formula_anonymous": "AB2C8",
"energy": -319.15433041000006,
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"updated_at": "2021-11-28T01:38:19.988000Z",
"spacegroup": 14
},
{
"id": "mp-1093840",
"created_at": "2022-09-04T14:47:57.366261Z",
"structure_string": "Y1 In1 Hg2\n1.0\n-5.921754 6.318364 8.694315\n5.921754 -6.318364 8.694315\n5.921754 6.318364 -8.694315\nY In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 In\n0.000000 0.256765 0.256765 Hg\n0.000000 0.743235 0.743235 Hg\n",
"nsites": 4,
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"elements": [
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"In",
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],
"chemical_system": "Hg-In-Y",
"density": 0.7719427272180944,
"density_atomic": 0.0030740407842153135,
"volume": 1301.2189104774839,
"volume_molar": 195.90308596173116,
"formula_full": "Y1 In1 Hg2",
"formula_reduced": "YInHg2",
"formula_anonymous": "ABC2",
"energy": -4.77854174,
"energy_per_atom": -1.194635435,
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"updated_at": "2021-11-28T01:38:18.165000Z",
"spacegroup": 71
},
{
"id": "mp-1211742",
"created_at": "2022-09-04T14:47:57.372302Z",
"structure_string": "K4 Tb4 H4 S8 O32\n1.0\n8.823768 0.000000 0.000000\n0.000000 10.128003 0.000000\n0.000000 5.050409 8.885321\nK Tb H S O\n4 4 4 8 32\ndirect\n0.316528 0.285730 0.690691 K\n0.683472 0.714270 0.309309 K\n0.816528 0.714270 0.809309 K\n0.183472 0.285730 0.190691 K\n0.375376 0.753955 0.963341 Tb\n0.624624 0.246045 0.036659 Tb\n0.875376 0.246045 0.536659 Tb\n0.124624 0.753955 0.463341 Tb\n0.074263 0.833975 0.948018 H\n0.925737 0.166025 0.051982 H\n0.574263 0.166025 0.551982 H\n0.425737 0.833975 0.448018 H\n0.132971 0.558690 0.314060 S\n0.867029 0.441310 0.685940 S\n0.632971 0.441310 0.185940 S\n0.367029 0.558690 0.814060 S\n0.199495 0.997796 0.604186 S\n0.800505 0.002204 0.395814 S\n0.699495 0.002204 0.895814 S\n0.300505 0.997796 0.104186 S\n0.781334 0.921828 0.038336 O\n0.218666 0.078172 0.961664 O\n0.281334 0.078172 0.461664 O\n0.718666 0.921828 0.538336 O\n0.205299 0.592600 0.169988 O\n0.794701 0.407400 0.830012 O\n0.705299 0.407400 0.330012 O\n0.294701 0.592600 0.669988 O\n0.305143 0.945944 0.735251 O\n0.694857 0.054056 0.264749 O\n0.805143 0.054056 0.764749 O\n0.194857 0.945944 0.235251 O\n0.379607 0.860292 0.116996 O\n0.620393 0.139708 0.883004 O\n0.879607 0.139708 0.383004 O\n0.120393 0.860292 0.616996 O\n0.246404 0.562100 0.422291 O\n0.753596 0.437900 0.577709 O\n0.746404 0.437900 0.077709 O\n0.253596 0.562100 0.922291 O\n0.014804 0.671710 0.295599 O\n0.985196 0.328290 0.704401 O\n0.514804 0.328290 0.204401 O\n0.485196 0.671710 0.795599 O\n0.065440 0.403489 0.379408 O\n0.934560 0.596511 0.620592 O\n0.565440 0.596511 0.120592 O\n0.434560 0.403489 0.879408 O\n0.586366 0.902877 0.878078 O\n0.413634 0.097123 0.121922 O\n0.086366 0.097123 0.621922 O\n0.913634 0.902877 0.378078 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 3.2719671736681306,
"density_atomic": 0.06548658136641237,
"volume": 794.0558037233327,
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"formula_full": "K4 Tb4 H4 S8 O32",
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"energy": -340.94019877,
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"spacegroup": 14
},
{
"id": "mp-1233325",
"created_at": "2022-09-04T14:47:57.376105Z",
"structure_string": "Ca1 Er4 Zr4 O14\n1.0\n2.911646 0.000000 2.066121\n-0.473522 7.795728 13.068017\n-0.473522 0.000000 13.068017\nCa Er Zr O\n1 4 4 14\ndirect\n0.197791 0.500000 0.648156 Ca\n0.949644 0.208051 0.069366 Er\n0.976237 0.000000 0.512329 Er\n0.949644 0.791949 0.485467 Er\n0.113057 0.500000 0.442379 Er\n0.019723 0.000000 0.989419 Zr\n0.030973 0.500000 0.985762 Zr\n0.009657 0.227498 0.517369 Zr\n0.009657 0.772502 0.972365 Zr\n0.268231 0.000000 0.115228 O\n0.203643 0.242098 0.157273 O\n0.236855 0.000000 0.631632 O\n0.336532 0.500000 0.082159 O\n0.229609 0.229293 0.655478 O\n0.229609 0.770707 0.114065 O\n0.703871 0.258476 0.389770 O\n0.770603 0.000000 0.864489 O\n0.824465 0.500000 0.337274 O\n0.740986 0.311779 0.815815 O\n0.740986 0.688221 0.439373 O\n0.203643 0.757902 0.641468 O\n0.818571 0.500000 0.841225 O\n0.703871 0.741524 0.906722 O\n",
"nsites": 23,
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"formula_full": "Ca1 Er4 Zr4 O14",
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"spacegroup": 25
},
{
"id": "mp-2249",
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"structure_string": "Ho1 Zn1\n1.0\n3.556776 0.000000 0.000000\n0.000000 3.556776 0.000000\n0.000000 0.000000 3.556776\nHo Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Zn\n",
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"formula_full": "Ho1 Zn1",
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"energy": -6.54301484,
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{
"id": "mp-1229072",
"created_at": "2022-09-04T14:47:57.385541Z",
"structure_string": "Al2 Ga2 Cu4 As4 O20\n1.0\n10.395411 0.000000 0.000000\n0.000000 5.761103 0.000000\n0.000000 1.366921 7.345430\nAl Ga Cu As O\n2 2 4 4 20\ndirect\n0.324020 0.812516 0.143572 Al\n0.824020 0.187484 0.856428 Al\n0.677185 0.688330 0.855030 Ga\n0.177185 0.311670 0.144970 Ga\n0.358921 0.339769 0.461245 Cu\n0.858921 0.660231 0.538755 Cu\n0.641417 0.162074 0.539050 Cu\n0.141417 0.837926 0.460950 Cu\n0.608813 0.675574 0.277192 As\n0.108813 0.324426 0.722808 As\n0.388971 0.826076 0.724474 As\n0.888971 0.173924 0.275526 As\n0.704615 0.618675 0.104622 O\n0.204615 0.381325 0.895378 O\n0.298463 0.877794 0.904303 O\n0.798463 0.122206 0.095697 O\n0.538892 0.407573 0.382057 O\n0.038892 0.592427 0.617943 O\n0.460403 0.092255 0.618805 O\n0.960403 0.907745 0.381195 O\n0.281881 0.518627 0.237355 O\n0.781881 0.481373 0.762645 O\n0.722724 0.994851 0.762902 O\n0.222724 0.005149 0.237098 O\n0.695307 0.797246 0.433837 O\n0.195307 0.202754 0.566163 O\n0.303709 0.704379 0.567006 O\n0.803709 0.295621 0.432994 O\n0.487511 0.867041 0.194311 O\n0.987511 0.132959 0.805689 O\n0.507168 0.625843 0.804369 O\n0.007168 0.374157 0.195631 O\n",
"nsites": 32,
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"elements": [
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],
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"volume": 439.9107033296602,
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"formula_full": "Al2 Ga2 Cu4 As4 O20",
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},
{
"id": "mp-643814",
"created_at": "2022-09-04T14:47:57.388548Z",
"structure_string": "Zn4 Si2 H4 O10\n1.0\n-2.586289 4.258051 5.440606\n2.586289 -4.258051 5.440606\n2.586289 4.258051 -5.440606\nZn Si H O\n4 2 4 10\ndirect\n0.866218 0.659318 0.200020 Zn\n0.133782 0.333802 0.793100 Zn\n0.459297 0.659318 0.793100 Zn\n0.540703 0.333802 0.200020 Zn\n0.645984 0.137654 0.491670 Si\n0.354016 0.845686 0.491670 Si\n0.876036 0.318884 0.194920 H\n0.123964 0.318884 0.442849 H\n0.910735 0.852863 0.763598 H\n0.089265 0.852863 0.942128 H\n0.864352 0.067921 0.523516 O\n0.135648 0.659165 0.203569 O\n0.544404 0.067921 0.203569 O\n0.455596 0.659165 0.523516 O\n0.666465 0.471811 0.805346 O\n0.333535 0.138882 0.805346 O\n0.803685 0.465990 0.269674 O\n0.196315 0.465990 0.662305 O\n0.500000 0.910757 0.410757 O\n0.000000 0.973016 0.973016 O\n",
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"formula_full": "Zn4 Si2 H4 O10",
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"updated_at": "2021-11-28T01:38:19.864000Z",
"spacegroup": 44
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{
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"formula_full": "Ag12 H52 Se4 N16 O20",
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{
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"structure_string": "Li8 Fe2 O6 F2\n1.0\n5.172149 0.000000 0.000000\n1.795184 4.901127 0.000000\n0.997929 2.396535 7.643609\nLi Fe O F\n8 2 6 2\ndirect\n0.215183 0.829372 0.270247 Li\n0.756308 0.960008 0.054031 Li\n0.754849 0.501328 0.921169 Li\n0.767588 0.737882 0.494529 Li\n0.232412 0.262118 0.505471 Li\n0.245151 0.498672 0.078831 Li\n0.243692 0.039992 0.945969 Li\n0.784817 0.170628 0.729753 Li\n0.218064 0.597055 0.739846 Fe\n0.781936 0.402945 0.260154 Fe\n0.990297 0.431242 0.683111 O\n0.492252 0.307900 0.885953 O\n0.017153 0.818537 0.879324 O\n0.982847 0.181463 0.120676 O\n0.507748 0.692100 0.114047 O\n0.009703 0.568758 0.316889 O\n0.342668 0.832403 0.508787 F\n0.657332 0.167597 0.491213 F\n",
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{
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{
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.939370 0.000000 0.000000\n0.000000 5.044631 0.000000\n0.000000 2.020298 9.560380\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.732167 0.751305 Li\n0.500000 0.002747 0.499375 Li\n0.000000 0.255023 0.252719 Li\n0.500000 0.495753 0.993554 Li\n0.500000 0.262352 0.753367 Li\n0.000000 0.011586 0.991930 Mn\n0.000000 0.493585 0.511662 Co\n0.500000 0.735539 0.251855 Co\n0.000000 0.169452 0.609099 O\n0.500000 0.387941 0.374516 O\n0.000000 0.648080 0.127792 O\n0.500000 0.889859 0.889309 O\n0.000000 0.353327 0.883787 O\n0.500000 0.625743 0.615490 O\n0.000000 0.836605 0.378105 O\n0.500000 0.100240 0.116136 O\n",
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]
}