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{
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"results": [
{
"id": "mp-569435",
"created_at": "2022-09-04T14:40:55.424696Z",
"structure_string": "K4 Bi4 P8 Se24\n1.0\n7.744371 0.000000 0.000000\n0.000000 12.646853 0.000000\n0.000000 4.659040 11.924718\nK Bi P Se\n4 4 8 24\ndirect\n0.582925 0.591951 0.137280 K\n0.417075 0.408049 0.862720 K\n0.917075 0.591951 0.637280 K\n0.082925 0.408049 0.362720 K\n0.654732 0.118513 0.668581 Bi\n0.154732 0.881487 0.831419 Bi\n0.345268 0.881487 0.331419 Bi\n0.845268 0.118513 0.168581 Bi\n0.094321 0.762265 0.184489 P\n0.626467 0.764452 0.802486 P\n0.873533 0.764452 0.302486 P\n0.126467 0.235548 0.697514 P\n0.405679 0.762265 0.684489 P\n0.594321 0.237735 0.315511 P\n0.373533 0.235548 0.197514 P\n0.905679 0.237735 0.815511 P\n0.504085 0.836730 0.921437 Se\n0.231818 0.405335 0.618683 Se\n0.701365 0.335398 0.697253 Se\n0.315235 0.112635 0.809520 Se\n0.495915 0.163270 0.078563 Se\n0.184765 0.112635 0.309520 Se\n0.201365 0.664602 0.802747 Se\n0.798635 0.335398 0.197253 Se\n0.731818 0.594665 0.881317 Se\n0.495581 0.694324 0.560376 Se\n0.268182 0.405335 0.118683 Se\n0.811527 0.058024 0.884456 Se\n0.815235 0.887365 0.690480 Se\n0.504419 0.305676 0.439624 Se\n0.298635 0.664602 0.302747 Se\n0.311527 0.941976 0.615544 Se\n0.188473 0.941976 0.115544 Se\n0.684765 0.887365 0.190480 Se\n0.995915 0.836730 0.421437 Se\n0.004085 0.163270 0.578563 Se\n0.995581 0.305676 0.939624 Se\n0.688473 0.058024 0.384456 Se\n0.004419 0.694324 0.060376 Se\n0.768182 0.594665 0.381317 Se\n",
"nsites": 40,
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"elements": [
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"Bi",
"P",
"Se"
],
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"volume": 1167.929795630576,
"volume_molar": 17.583594067713406,
"formula_full": "K4 Bi4 P8 Se24",
"formula_reduced": "KBi(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -174.48308706,
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"updated_at": "2021-11-28T01:34:56.375000Z",
"spacegroup": 14
},
{
"id": "mp-759690",
"created_at": "2022-09-04T14:40:08.270857Z",
"structure_string": "Mn2 H16 N4 F12\n1.0\n2.974010 -5.151137 0.000000\n2.974010 5.151137 0.000000\n0.000000 0.000000 9.536390\nMn H N F\n2 16 4 12\ndirect\n0.333333 0.666667 0.250797 Mn\n0.666667 0.333333 0.750797 Mn\n0.094308 0.905692 0.556257 H\n0.145058 0.572529 0.912271 H\n0.333333 0.666667 0.768048 H\n0.000000 0.000000 0.200565 H\n0.000000 0.000000 0.700565 H\n0.094308 0.188616 0.556257 H\n0.427471 0.854942 0.912271 H\n0.188616 0.094308 0.056257 H\n0.427471 0.572529 0.912271 H\n0.572529 0.427471 0.412271 H\n0.811384 0.905692 0.556257 H\n0.572529 0.145058 0.412271 H\n0.666667 0.333333 0.268048 H\n0.905692 0.811384 0.056257 H\n0.854942 0.427471 0.412271 H\n0.905692 0.094308 0.056257 H\n0.333333 0.666667 0.875873 N\n0.000000 0.000000 0.092722 N\n0.000000 0.000000 0.592722 N\n0.666667 0.333333 0.375873 N\n0.185613 0.814387 0.362167 F\n0.040039 0.520020 0.139397 F\n0.185613 0.371226 0.362167 F\n0.479980 0.959961 0.139397 F\n0.479980 0.520020 0.139397 F\n0.628774 0.814387 0.362167 F\n0.371226 0.185613 0.862167 F\n0.520020 0.479980 0.639397 F\n0.520020 0.040039 0.639397 F\n0.814387 0.628774 0.862167 F\n0.959961 0.479980 0.639397 F\n0.814387 0.185613 0.862167 F\n",
"nsites": 34,
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"elements": [
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"H",
"N",
"F"
],
"chemical_system": "F-H-Mn-N",
"density": 2.3301551354508425,
"density_atomic": 0.11636420122565254,
"volume": 292.1860816460852,
"volume_molar": 5.175252093486993,
"formula_full": "Mn2 H16 N4 F12",
"formula_reduced": "MnH8(NF3)2",
"formula_anonymous": "AB2C6D8",
"energy": -180.74338224,
"energy_per_atom": -5.315981830588235,
"energy_above_hull": null,
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"energy_uncorrected": -170.41938224,
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"updated_at": "2021-11-28T01:34:56.373000Z",
"spacegroup": 186
},
{
"id": "mp-639978",
"created_at": "2022-09-04T14:40:33.471879Z",
"structure_string": "U2 Mn2 O8\n1.0\n-3.379721 3.440795 3.505289\n3.379721 -3.440795 3.505289\n3.379721 3.440795 -3.505289\nU Mn O\n2 2 8\ndirect\n0.257017 0.250000 0.007017 U\n0.742983 0.750000 0.992983 U\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.307633 0.494384 0.813250 O\n0.692367 0.505616 0.186750 O\n0.818866 0.005616 0.813250 O\n0.181134 0.994384 0.186750 O\n0.257860 0.542765 0.300626 O\n0.742140 0.042765 0.284905 O\n0.257860 0.957235 0.715095 O\n0.742140 0.457235 0.699374 O\n",
"nsites": 12,
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"elements": [
"U",
"Mn",
"O"
],
"chemical_system": "Mn-O-U",
"density": 7.270775211100604,
"density_atomic": 0.07359660418502549,
"volume": 163.05100123684252,
"volume_molar": 8.182634004226664,
"formula_full": "U2 Mn2 O8",
"formula_reduced": "UMnO4",
"formula_anonymous": "ABC4",
"energy": -112.17468762,
"energy_per_atom": -9.347890635,
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"updated_at": "2021-11-28T01:34:56.372000Z",
"spacegroup": 74
},
{
"id": "mp-849996",
"created_at": "2022-09-04T14:40:12.749048Z",
"structure_string": "Li12 Mn8 P16 O56\n1.0\n9.848638 0.000000 0.000000\n-0.100418 -9.869706 0.000000\n-2.554470 0.006811 -11.049411\nLi Mn P O\n12 8 16 56\ndirect\n0.884346 0.711706 0.549106 Li\n0.911047 0.107567 0.973877 Li\n0.588528 0.610183 0.027132 Li\n0.663559 0.919719 0.540702 Li\n0.622471 0.225640 0.449513 Li\n0.340004 0.066113 0.462716 Li\n0.414128 0.393575 0.969785 Li\n0.147824 0.588063 0.044669 Li\n0.351654 0.089911 0.956465 Li\n0.086423 0.893859 0.029598 Li\n0.174019 0.581559 0.545932 Li\n0.106696 0.280067 0.448905 Li\n0.795687 0.919496 0.322505 Mn\n0.743359 0.213811 0.174914 Mn\n0.755254 0.713893 0.825141 Mn\n0.705013 0.426685 0.672574 Mn\n0.295308 0.578388 0.326017 Mn\n0.240669 0.285137 0.173673 Mn\n0.260345 0.782820 0.825477 Mn\n0.202925 0.074717 0.673736 Mn\n0.974471 0.451604 0.246427 P\n0.880743 0.708498 0.110558 P\n0.940286 0.929477 0.758395 P\n0.876355 0.149896 0.575439 P\n0.620768 0.644077 0.427259 P\n0.559508 0.430663 0.241079 P\n0.476817 0.050724 0.240324 P\n0.620962 0.211413 0.887843 P\n0.383541 0.793781 0.109338 P\n0.525740 0.950078 0.753812 P\n0.438681 0.570204 0.757536 P\n0.379099 0.351132 0.575642 P\n0.121159 0.849375 0.424068 P\n0.060974 0.068975 0.244133 P\n0.117309 0.292852 0.889609 P\n0.025558 0.549210 0.759262 P\n0.984977 0.421749 0.377324 O\n0.968888 0.837536 0.438658 O\n0.914793 0.087268 0.270242 O\n0.889992 0.348851 0.155713 O\n0.898589 0.594371 0.216931 O\n0.825973 0.829414 0.166967 O\n0.771989 0.651192 0.999803 O\n0.980675 0.266118 0.920858 O\n0.884857 0.074315 0.704587 O\n0.936176 0.933154 0.890738 O\n0.871731 0.542597 0.779686 O\n0.806544 0.283637 0.586459 O\n0.833033 0.821418 0.691373 O\n0.778624 0.060343 0.479799 O\n0.716399 0.569067 0.531983 O\n0.655513 0.313749 0.299619 O\n0.684566 0.785465 0.418005 O\n0.630370 0.043562 0.219252 O\n0.627057 0.570345 0.301577 O\n0.559407 0.440559 0.108861 O\n0.520446 0.768876 0.078980 O\n0.729060 0.157156 0.999445 O\n0.676320 0.331841 0.827622 O\n0.602560 0.094394 0.785116 O\n0.583397 0.589893 0.729278 O\n0.609123 0.846925 0.843126 O\n0.478129 0.088738 0.370386 O\n0.530286 0.344569 0.559094 O\n0.467155 0.650589 0.433251 O\n0.519415 0.928430 0.621959 O\n0.389288 0.141137 0.143092 O\n0.413141 0.416858 0.270750 O\n0.409280 0.901769 0.222570 O\n0.311880 0.673547 0.158168 O\n0.277796 0.863588 0.002198 O\n0.481252 0.228399 0.920629 O\n0.438368 0.563573 0.890636 O\n0.383670 0.420795 0.704529 O\n0.377324 0.961413 0.784968 O\n0.317826 0.209099 0.582000 O\n0.328589 0.671774 0.693228 O\n0.279239 0.435678 0.480611 O\n0.212937 0.939639 0.518323 O\n0.165844 0.175268 0.313314 O\n0.178274 0.707038 0.411035 O\n0.124805 0.468102 0.215320 O\n0.065811 0.066654 0.111644 O\n0.116286 0.921206 0.294354 O\n0.020864 0.725854 0.078162 O\n0.223363 0.364747 0.995723 O\n0.188460 0.173303 0.841233 O\n0.091059 0.400864 0.776089 O\n0.112656 0.640276 0.859258 O\n0.085341 0.909006 0.732001 O\n0.026327 0.162028 0.559862 O\n0.028461 0.591482 0.631996 O\n",
"nsites": 92,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9597111071825957,
"density_atomic": 0.08565807465800765,
"volume": 1074.0376825805702,
"volume_molar": 7.030441419613472,
"formula_full": "Li12 Mn8 P16 O56",
"formula_reduced": "Li3Mn2(P2O7)2",
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"energy": -698.4089989400001,
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"spacegroup": 1
},
{
"id": "mp-1046662",
"created_at": "2022-09-04T14:40:23.259020Z",
"structure_string": "Ca8 V10 Te6 O36\n1.0\n5.228619 7.516118 0.000000\n-5.228619 7.516118 0.000000\n0.000000 1.161897 11.467031\nCa V Te O\n8 10 6 36\ndirect\n0.561462 0.852615 0.390688 Ca\n0.573717 0.523210 0.205941 Ca\n0.147385 0.438538 0.609312 Ca\n0.476790 0.426283 0.794059 Ca\n0.934694 0.163961 0.723056 Ca\n0.262714 0.151528 0.898893 Ca\n0.848472 0.737286 0.101107 Ca\n0.836039 0.065306 0.276944 Ca\n0.514943 0.792739 0.933174 V\n0.190393 0.095968 0.444781 V\n0.318725 0.358524 0.319261 V\n0.732326 0.943797 0.819489 V\n0.641476 0.681275 0.680739 V\n0.099972 0.900028 0.000000 V\n0.343182 0.656818 0.500000 V\n0.056203 0.267674 0.180511 V\n0.904032 0.809607 0.555219 V\n0.207261 0.485057 0.066826 V\n0.857931 0.447660 0.893617 Te\n0.214010 0.787202 0.243398 Te\n0.212798 0.785990 0.756602 Te\n0.853848 0.458129 0.393608 Te\n0.541871 0.146152 0.606392 Te\n0.552340 0.142069 0.106383 Te\n0.042791 0.340386 0.796907 O\n0.442065 0.713566 0.803923 O\n0.543810 0.663563 0.544412 O\n0.091674 0.729911 0.505688 O\n0.286434 0.557935 0.196077 O\n0.270089 0.908326 0.494312 O\n0.830873 0.335461 0.268212 O\n0.103221 0.012537 0.853072 O\n0.296029 0.579613 0.669813 O\n0.361807 0.144581 0.411037 O\n0.617384 0.666683 0.047883 O\n0.005258 0.466768 0.091691 O\n0.905343 0.906319 0.683601 O\n0.711876 0.744053 0.824456 O\n0.333317 0.382616 0.952117 O\n0.538816 0.278999 0.237054 O\n0.789475 0.936382 0.447087 O\n0.255947 0.288124 0.175544 O\n0.336437 0.456190 0.455588 O\n0.063618 0.210524 0.552913 O\n0.763607 0.643312 0.301728 O\n0.586340 0.932953 0.650676 O\n0.987463 0.896779 0.146928 O\n0.721001 0.461184 0.762946 O\n0.848765 0.936344 0.929670 O\n0.107213 0.686294 0.005994 O\n0.533232 0.994742 0.908309 O\n0.664539 0.169127 0.731788 O\n0.093681 0.094657 0.316399 O\n0.067047 0.413660 0.349324 O\n0.356688 0.236393 0.698272 O\n0.313706 0.892787 0.994006 O\n0.420387 0.703971 0.330187 O\n0.855419 0.638193 0.588963 O\n0.063656 0.151235 0.070330 O\n0.659614 0.957209 0.203093 O\n",
"nsites": 60,
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"elements": [
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"V",
"Te",
"O"
],
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"formula_full": "Ca8 V10 Te6 O36",
"formula_reduced": "Ca4V5(TeO6)3",
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"energy": -446.80415529,
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"updated_at": "2021-11-28T01:34:56.370000Z",
"spacegroup": 5
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{
"id": "mp-1187204",
"created_at": "2022-09-04T14:40:26.226552Z",
"structure_string": "Ta3 Pt1\n1.0\n0.000000 3.265595 3.265595\n3.265595 0.000000 3.265595\n3.265595 3.265595 0.000000\nTa Pt\n3 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1370338",
"created_at": "2022-09-04T14:40:37.025461Z",
"structure_string": "Sr2 Mg2 Mn2 P4 O16\n1.0\n5.565368 0.000000 0.000000\n-0.953420 6.940569 0.000000\n-1.907016 -3.704246 8.577851\nSr Mg Mn P O\n2 2 2 4 16\ndirect\n0.200184 0.753404 0.048985 Sr\n0.799816 0.246596 0.951015 Sr\n0.339666 0.729838 0.652054 Mg\n0.660334 0.270162 0.347946 Mg\n0.071618 0.279096 0.558906 Mn\n0.928382 0.720904 0.441094 Mn\n0.159834 0.191749 0.229423 P\n0.840166 0.808251 0.770577 P\n0.539024 0.721462 0.301101 P\n0.460976 0.278538 0.698899 P\n0.926072 0.657421 0.891464 O\n0.447153 0.262881 0.211485 O\n0.892544 0.027042 0.775906 O\n0.266038 0.422938 0.695711 O\n0.552847 0.737119 0.788515 O\n0.434089 0.174534 0.576543 O\n0.565911 0.825466 0.423457 O\n0.390513 0.128699 0.864568 O\n0.107456 0.972958 0.224094 O\n0.609487 0.871301 0.135432 O\n0.073928 0.342579 0.108536 O\n0.973682 0.186932 0.390448 O\n0.026318 0.813068 0.609552 O\n0.256101 0.588400 0.359990 O\n0.733962 0.577062 0.304289 O\n0.743899 0.411600 0.640010 O\n",
"nsites": 26,
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"Mn",
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"O"
],
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"formula_full": "Sr2 Mg2 Mn2 P4 O16",
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"energy": -117.69016548999998,
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{
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