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{
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"results": [
{
"id": "mp-531804",
"created_at": "2022-09-04T14:40:53.028790Z",
"structure_string": "Li9 Mn15 O32\n1.0\n5.871022 0.000000 0.000000\n0.009687 8.437739 0.000000\n0.151149 0.004843 11.792089\nLi Mn O\n9 15 32\ndirect\n0.755910 0.630276 0.755982 Li\n0.253858 0.117512 0.496618 Li\n0.752274 0.254621 0.872291 Li\n0.735976 0.623763 0.253568 Li\n0.252765 0.367024 0.744888 Li\n0.499818 0.997178 0.252759 Li\n0.738910 0.877275 0.492876 Li\n0.259274 0.375676 0.251626 Li\n0.755636 0.877183 0.998593 Li\n0.001207 0.008606 0.749120 Mn\n0.257986 0.748922 0.874884 Mn\n0.509389 0.006036 0.749674 Mn\n0.494229 0.497343 0.498764 Mn\n0.755428 0.246414 0.624664 Mn\n0.995407 0.998950 0.250271 Mn\n0.995230 0.498574 0.497747 Mn\n0.235136 0.751951 0.372000 Mn\n0.245569 0.756966 0.622081 Mn\n0.249118 0.129495 0.006326 Mn\n0.504838 0.497853 0.003140 Mn\n0.751799 0.249716 0.130379 Mn\n0.751586 0.242138 0.374868 Mn\n0.998735 0.498789 0.001128 Mn\n0.249074 0.747536 0.127569 Mn\n0.752225 0.500642 0.897751 O\n0.032955 0.771772 0.751033 O\n0.257008 0.491391 0.895527 O\n0.252331 0.011639 0.857142 O\n0.256706 0.991168 0.639579 O\n0.488684 0.774556 0.758330 O\n0.525313 0.231276 0.736585 O\n0.539194 0.244682 0.498929 O\n0.753536 0.007319 0.855368 O\n0.758583 0.012419 0.636574 O\n0.755793 0.477605 0.614770 O\n0.747920 0.480160 0.390148 O\n0.982826 0.231680 0.736631 O\n0.980125 0.265187 0.497153 O\n0.997025 0.725591 0.489961 O\n0.013452 0.764846 0.246927 O\n0.233329 0.515775 0.384646 O\n0.221934 0.974641 0.364361 O\n0.243105 0.513591 0.606802 O\n0.238572 0.974368 0.134319 O\n0.452762 0.751250 0.492376 O\n0.451867 0.745032 0.250396 O\n0.541727 0.251470 0.254974 O\n0.522768 0.270931 0.016305 O\n0.764519 0.020058 0.363808 O\n0.770936 0.026490 0.132056 O\n0.751128 0.489324 0.114230 O\n0.982512 0.232623 0.251254 O\n0.979446 0.273790 0.010909 O\n0.030720 0.732199 0.000270 O\n0.245994 0.514533 0.113616 O\n0.475849 0.732197 0.005454 O\n",
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"elements": [
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"O"
],
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"volume": 584.1582890163161,
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"formula_full": "Li9 Mn15 O32",
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"formula_anonymous": "A9B15C32",
"energy": -428.26929601,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.535000Z",
"spacegroup": 1
},
{
"id": "mp-1199640",
"created_at": "2022-09-04T14:40:53.199643Z",
"structure_string": "Fe4 As2 H38 S2 O36\n1.0\n7.546856 0.009127 -1.223190\n-1.331187 9.368325 -4.418288\n0.112768 0.026210 11.037048\nFe As H S O\n4 2 38 2 36\ndirect\n0.692907 0.199324 0.723206 Fe\n0.307093 0.800676 0.276794 Fe\n0.865720 0.178686 0.419972 Fe\n0.134280 0.821314 0.580028 Fe\n0.268813 0.117666 0.544899 As\n0.731187 0.882334 0.455101 As\n0.694414 0.061525 0.877239 H\n0.305586 0.938475 0.122761 H\n0.517895 0.137313 0.899788 H\n0.482105 0.862687 0.100212 H\n0.423719 0.585322 0.850339 H\n0.576281 0.414678 0.149661 H\n0.383887 0.422133 0.815450 H\n0.616113 0.577867 0.184550 H\n0.863184 0.479595 0.211866 H\n0.136816 0.520405 0.788134 H\n0.036043 0.399431 0.191627 H\n0.963957 0.600569 0.808373 H\n0.022563 0.227235 0.900396 H\n0.977437 0.772765 0.099604 H\n0.038093 0.132691 0.743213 H\n0.961907 0.867309 0.256787 H\n0.799527 0.445773 0.480001 H\n0.200473 0.554227 0.519999 H\n0.919888 0.403765 0.360966 H\n0.080112 0.596235 0.639034 H\n0.023722 0.109847 0.193454 H\n0.976278 0.890153 0.806546 H\n0.820889 0.027197 0.154748 H\n0.179111 0.972803 0.845252 H\n0.691901 0.430848 0.970385 H\n0.308099 0.569152 0.029615 H\n0.760352 0.498170 0.877108 H\n0.239648 0.501830 0.122892 H\n0.375882 0.408763 0.384324 H\n0.624118 0.591237 0.615676 H\n0.254700 0.344982 0.458282 H\n0.745300 0.655018 0.541718 H\n0.885156 0.356429 0.658906 H\n0.114844 0.643571 0.341094 H\n0.497415 0.101066 0.353883 H\n0.502585 0.898934 0.646117 H\n0.548582 0.202469 0.282350 H\n0.451418 0.797531 0.717650 H\n0.287293 0.204561 0.086152 S\n0.712707 0.795439 0.913848 S\n0.132605 0.219575 0.495893 O\n0.867395 0.780425 0.504107 O\n0.804661 0.264005 0.606141 O\n0.195339 0.735995 0.393859 O\n0.153406 0.024190 0.610998 O\n0.846594 0.975810 0.389002 O\n0.639083 0.144624 0.876474 O\n0.360917 0.855376 0.123526 O\n0.442090 0.230805 0.671312 O\n0.557910 0.769195 0.328688 O\n0.210336 0.105535 0.135656 O\n0.789664 0.894465 0.864344 O\n0.331629 0.119251 0.949911 O\n0.668371 0.880749 0.050089 O\n0.723121 0.407449 0.879160 O\n0.276879 0.592551 0.120840 O\n0.348958 0.007463 0.403146 O\n0.651042 0.992537 0.596854 O\n0.906344 0.111154 0.223313 O\n0.093656 0.888846 0.776687 O\n0.450956 0.294413 0.186349 O\n0.549044 0.705587 0.813651 O\n0.958124 0.185743 0.804541 O\n0.041876 0.814257 0.195459 O\n0.596096 0.144601 0.327984 O\n0.403904 0.855399 0.672016 O\n0.155212 0.300858 0.070973 O\n0.844788 0.699142 0.929026 O\n0.873580 0.371974 0.425764 O\n0.126420 0.628026 0.574236 O\n0.346218 0.515657 0.866169 O\n0.653782 0.484343 0.133831 O\n0.980950 0.472692 0.260649 O\n0.019050 0.527308 0.739351 O\n0.315250 0.433002 0.461442 O\n0.684750 0.566998 0.538558 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Fe",
"As",
"H",
"S",
"O"
],
"chemical_system": "As-Fe-H-O-S",
"density": 2.231171717634436,
"density_atomic": 0.10476914825534905,
"volume": 782.6731567975064,
"volume_molar": 5.748009657692847,
"formula_full": "Fe4 As2 H38 S2 O36",
"formula_reduced": "Fe2AsH19SO18",
"formula_anonymous": "ABC2D18E19",
"energy": -475.04537313,
"energy_per_atom": -5.793236257682927,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:59.627000Z",
"spacegroup": 2
},
{
"id": "mp-776506",
"created_at": "2022-09-04T14:40:52.996485Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.433818 0.000000 0.000000\n-2.020538 7.114042 0.000000\n-1.086446 -1.308714 14.345005\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.856481 0.417012 0.248160 Li\n0.817811 0.248372 0.415864 Li\n0.518862 0.094662 0.915732 Li\n0.481138 0.905338 0.084268 Li\n0.182189 0.751628 0.584136 Li\n0.143519 0.582988 0.751840 Li\n0.000000 0.500000 0.000000 Mn\n0.663126 0.667085 0.667234 Mn\n0.336874 0.332915 0.332766 Mn\n0.000000 0.000000 0.000000 V\n0.664373 0.168358 0.667698 V\n0.335627 0.831642 0.332302 V\n0.806012 0.671271 0.438266 P\n0.864850 0.995139 0.226396 P\n0.475559 0.340086 0.107831 P\n0.524441 0.659914 0.892169 P\n0.135150 0.004861 0.773604 P\n0.193988 0.328729 0.561734 P\n0.944711 0.220007 0.881548 H\n0.718183 0.442675 0.786573 H\n0.386816 0.104834 0.450467 H\n0.613184 0.895166 0.549533 H\n0.281817 0.557325 0.213427 H\n0.055289 0.779993 0.118452 H\n0.867000 0.043900 0.123708 O\n0.944788 0.177326 0.293678 O\n0.951527 0.130808 0.756213 O\n0.908538 0.215218 0.569614 O\n0.901319 0.221287 0.947155 O\n0.767677 0.434772 0.098767 O\n0.728370 0.489515 0.370153 O\n0.803569 0.623118 0.540419 O\n0.767433 0.440990 0.721167 O\n0.374463 0.158526 0.036602 O\n0.475561 0.277716 0.207832 O\n0.440935 0.106215 0.386540 O\n0.686805 0.521131 0.904307 O\n0.620074 0.795559 0.419951 O\n0.421679 0.115996 0.766933 O\n0.578321 0.884004 0.233067 O\n0.379926 0.204441 0.580049 O\n0.313195 0.478869 0.095693 O\n0.559065 0.893785 0.613460 O\n0.524439 0.722284 0.792168 O\n0.625537 0.841474 0.963398 O\n0.232567 0.559010 0.278833 O\n0.196431 0.376882 0.459581 O\n0.271630 0.510485 0.629847 O\n0.232323 0.565228 0.901233 O\n0.098681 0.778713 0.052845 O\n0.091462 0.784782 0.430386 O\n0.048473 0.869192 0.243787 O\n0.055212 0.822674 0.706322 O\n0.133000 0.956100 0.876292 O\n",
"nsites": 54,
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"elements": [
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"Mn",
"V",
"P",
"H",
"O"
],
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"density": 3.0878174021541787,
"density_atomic": 0.09738039748887109,
"volume": 554.5263871629942,
"volume_molar": 6.1841406641292735,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.04156932,
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"updated_at": "2021-11-28T01:35:02.256000Z",
"spacegroup": 2
},
{
"id": "mp-758600",
"created_at": "2022-09-04T14:40:53.218847Z",
"structure_string": "Mn4 O4 F4\n1.0\n4.536206 -0.000008 -0.000002\n-0.000010 5.700465 -0.000003\n-0.000003 -0.000003 5.179164\nMn O F\n4 4 4\ndirect\n0.014381 0.848809 0.723596 Mn\n0.014366 0.151183 0.223589 Mn\n0.514379 0.348808 0.776410 Mn\n0.514371 0.651187 0.276405 Mn\n0.226098 0.115569 0.902739 O\n0.226097 0.884438 0.402733 O\n0.726097 0.384436 0.097262 O\n0.726098 0.615569 0.597263 O\n0.259525 0.382032 0.462919 F\n0.259526 0.617968 0.962921 F\n0.759526 0.117969 0.537082 F\n0.759531 0.882032 0.037081 F\n",
"nsites": 12,
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"elements": [
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"density": 4.460455471536943,
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"volume": 133.92532702266692,
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"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
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"updated_at": "2021-11-28T01:35:24.404000Z",
"spacegroup": 33
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{
"id": "mp-1404740",
"created_at": "2022-09-04T14:40:53.040451Z",
"structure_string": "Ca1 Fe1 F6\n1.0\n5.048888 -2.803504 0.000000\n5.048888 2.803504 0.000000\n3.492182 0.000000 4.599518\nCa Fe F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Fe\n0.683726 0.866736 0.222872 F\n0.866736 0.222872 0.683726 F\n0.777128 0.316274 0.133264 F\n0.133264 0.777128 0.316274 F\n0.316274 0.133264 0.777128 F\n0.222872 0.683726 0.866736 F\n",
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"formula_full": "Ca1 Fe1 F6",
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{
"id": "mp-1205715",
"created_at": "2022-09-04T14:40:53.048668Z",
"structure_string": "Ce1 Co5 H4\n1.0\n2.645260 -4.406101 0.000000\n2.645260 4.406101 0.000000\n0.000000 0.000000 4.041839\nCe Co H\n1 5 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.865651 0.134349 0.500000 Co\n0.134349 0.865651 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.635476 0.364524 0.000000 H\n0.364524 0.635476 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n",
"nsites": 10,
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"Co",
"H"
],
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"density": 7.7338811063536435,
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"volume": 94.21755259846637,
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"formula_full": "Ce1 Co5 H4",
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"formula_anonymous": "AB4C5",
"energy": -57.20572953,
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"updated_at": "2021-11-28T01:35:22.189000Z",
"spacegroup": 65
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{
"id": "mp-1022931",
"created_at": "2022-09-04T14:40:53.057815Z",
"structure_string": "Mg12 Mn2 Sb2\n1.0\n5.157919 0.000000 0.000000\n0.000000 6.203030 0.000000\n0.000000 0.000000 10.788137\nMg Mn Sb\n12 2 2\ndirect\n0.000000 0.748748 0.916266 Mg\n0.000000 0.251252 0.916266 Mg\n0.500000 0.258179 0.583612 Mg\n0.500000 0.741821 0.583612 Mg\n0.500000 0.500000 0.829830 Mg\n0.500000 0.000000 0.835434 Mg\n0.000000 0.248748 0.416266 Mg\n0.000000 0.751252 0.416266 Mg\n0.500000 0.758179 0.083612 Mg\n0.500000 0.241821 0.083612 Mg\n0.500000 0.000000 0.329830 Mg\n0.500000 0.500000 0.335434 Mg\n0.000000 0.500000 0.667289 Mn\n0.000000 0.000000 0.167289 Mn\n0.000000 0.000000 0.667686 Sb\n0.000000 0.500000 0.167686 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.1032854486062744,
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"volume": 345.1634905433235,
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"formula_full": "Mg12 Mn2 Sb2",
"formula_reduced": "Mg6MnSb",
"formula_anonymous": "ABC6",
"energy": -45.52291639,
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"spacegroup": 38
},
{
"id": "mp-1216741",
"created_at": "2022-09-04T14:40:53.113373Z",
"structure_string": "Tl2 Fe3 Se4\n1.0\n-3.898523 3.898523 0.000000\n-3.907989 -3.907989 0.000000\n-1.949262 1.949262 6.928925\nTl Fe Se\n2 3 4\ndirect\n0.500000 0.493463 0.000000 Tl\n0.000000 0.006537 0.000000 Tl\n0.500000 0.250000 0.500000 Fe\n0.500000 0.750000 0.500000 Fe\n0.000000 0.250000 0.500000 Fe\n0.349164 0.999636 0.303542 Se\n0.847294 0.500364 0.303542 Se\n0.152706 0.500364 0.696458 Se\n0.650836 0.999636 0.696458 Se\n",
"nsites": 9,
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"elements": [
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"Se"
],
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"density_atomic": 0.04262782948804555,
"volume": 211.12968002567288,
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"formula_full": "Tl2 Fe3 Se4",
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{
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