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{
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"results": [
{
"id": "mp-1097567",
"created_at": "2022-09-04T14:41:47.475180Z",
"structure_string": "Hf1 Ga1 Au2\n1.0\n-5.198703 5.833461 8.116830\n5.198703 -5.833461 8.116830\n5.198703 5.833461 -8.116830\nHf Ga Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.000000 0.246140 0.246140 Au\n0.000000 0.753860 0.753860 Au\n",
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"volume": 984.6179462635461,
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"formula_full": "Hf1 Ga1 Au2",
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{
"id": "mp-1221998",
"created_at": "2022-09-04T14:41:51.616877Z",
"structure_string": "Mg2 Fe4 O6\n1.0\n-2.142059 -2.139364 0.001390\n-2.161853 0.023916 -6.619300\n4.362712 -4.357348 0.003105\nMg Fe O\n2 4 6\ndirect\n0.000002 0.999999 0.999999 Mg\n0.000001 0.000001 0.499999 Mg\n0.333689 0.332766 0.833273 Fe\n0.666303 0.667234 0.166732 Fe\n0.333631 0.332701 0.333238 Fe\n0.666370 0.667301 0.666762 Fe\n0.500125 0.000003 0.249994 O\n0.499880 0.999996 0.750004 O\n0.837870 0.325854 0.081429 O\n0.836532 0.325886 0.581457 O\n0.163467 0.674113 0.418542 O\n0.162131 0.674146 0.918571 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Fe-Mg-O",
"density": 4.945348201590429,
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"volume": 123.56173281812148,
"volume_molar": 6.200884563168659,
"formula_full": "Mg2 Fe4 O6",
"formula_reduced": "MgFe2O3",
"formula_anonymous": "AB2C3",
"energy": -90.64783935,
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"updated_at": "2021-11-28T01:35:27.358000Z",
"spacegroup": 139
},
{
"id": "mp-1178056",
"created_at": "2022-09-04T14:41:54.170941Z",
"structure_string": "Li8 Co12 Sn4 O32\n1.0\n6.014627 6.011260 0.000000\n-6.014627 6.011260 0.000000\n0.000000 0.018759 8.492921\nLi Co Sn O\n8 12 4 32\ndirect\n0.003043 0.752467 0.876616 Li\n0.247533 0.996957 0.123384 Li\n0.250975 0.498039 0.626714 Li\n0.500822 0.252228 0.873182 Li\n0.501961 0.749025 0.373286 Li\n0.747772 0.499178 0.126818 Li\n0.751220 0.002157 0.624293 Li\n0.997843 0.248780 0.375707 Li\n0.113884 0.374080 0.011117 Co\n0.124348 0.615946 0.258498 Co\n0.133545 0.866455 0.500000 Co\n0.365546 0.365304 0.249199 Co\n0.375338 0.114738 0.489044 Co\n0.384054 0.875652 0.741502 Co\n0.616965 0.126608 0.240039 Co\n0.625920 0.886116 0.988883 Co\n0.634696 0.634454 0.750801 Co\n0.868782 0.131218 0.000000 Co\n0.873392 0.383035 0.759961 Co\n0.885262 0.624662 0.510956 Co\n0.124099 0.124771 0.749888 Sn\n0.374982 0.625018 0.000000 Sn\n0.625445 0.374555 0.500000 Sn\n0.875229 0.875901 0.250112 Sn\n0.092453 0.132754 0.997287 O\n0.110738 0.370368 0.774810 O\n0.115046 0.634871 0.490510 O\n0.128426 0.613719 0.021982 O\n0.121317 0.852988 0.263735 O\n0.133332 0.384274 0.239830 O\n0.134475 0.102193 0.504962 O\n0.147012 0.878683 0.736265 O\n0.353326 0.378474 0.012142 O\n0.362094 0.601559 0.246141 O\n0.365129 0.884954 0.509490 O\n0.379226 0.352032 0.487229 O\n0.370204 0.111731 0.729359 O\n0.383529 0.135447 0.257167 O\n0.386281 0.871574 0.978018 O\n0.398441 0.637906 0.753859 O\n0.603150 0.361709 0.253072 O\n0.616076 0.129285 0.476226 O\n0.615726 0.866668 0.760170 O\n0.629632 0.889262 0.225190 O\n0.621526 0.646674 0.987858 O\n0.647928 0.120186 0.006807 O\n0.638291 0.396850 0.746928 O\n0.647968 0.620774 0.512771 O\n0.857686 0.122056 0.226972 O\n0.867246 0.907547 0.002713 O\n0.864553 0.616471 0.742833 O\n0.877944 0.142314 0.773028 O\n0.870715 0.383924 0.523774 O\n0.879814 0.352072 0.993193 O\n0.888269 0.629796 0.270641 O\n0.897807 0.865525 0.495038 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Co",
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"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 4.730569790209745,
"density_atomic": 0.09118569969160892,
"volume": 614.1313845196412,
"volume_molar": 6.60426007626958,
"formula_full": "Li8 Co12 Sn4 O32",
"formula_reduced": "Li2Co3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -367.84372863,
"energy_per_atom": -6.56863801125,
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"updated_at": "2021-11-28T01:35:35.056000Z",
"spacegroup": 5
},
{
"id": "mp-1041962",
"created_at": "2022-09-04T14:41:47.418105Z",
"structure_string": "Zn2 Ni4 O8\n1.0\n-2.963734 2.979648 4.133474\n2.963734 -2.979648 4.133474\n2.963734 2.979648 -4.133474\nZn Ni O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.881248 0.131248 0.750000 Ni\n0.118752 0.868752 0.250000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.729153 0.736151 0.993002 O\n0.247991 0.736090 0.988099 O\n0.243148 0.736151 0.506998 O\n0.247991 0.259892 0.511901 O\n0.752009 0.740108 0.488099 O\n0.752009 0.263910 0.011901 O\n0.756852 0.263849 0.493002 O\n0.270847 0.263849 0.006998 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 5.61349381555152,
"density_atomic": 0.09588455342414413,
"volume": 146.0089190598946,
"volume_molar": 6.280616162815228,
"formula_full": "Zn2 Ni4 O8",
"formula_reduced": "Zn(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -80.53490694999999,
"energy_per_atom": -5.752493353571428,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:25.432000Z",
"spacegroup": 74
},
{
"id": "mp-1183502",
"created_at": "2022-09-04T14:41:47.418932Z",
"structure_string": "Ca3 V1\n1.0\n-2.539491 2.539491 5.117672\n2.539491 -2.539491 5.117672\n2.539491 2.539491 -5.117672\nCa V\n3 1\ndirect\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 V\n",
"nsites": 4,
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],
"chemical_system": "Ca-V",
"density": 2.1531035023862093,
"density_atomic": 0.030299411695481237,
"volume": 132.01576453699093,
"volume_molar": 19.87543791451939,
"formula_full": "Ca3 V1",
"formula_reduced": "Ca3V",
"formula_anonymous": "AB3",
"energy": -13.17701738,
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"updated_at": "2021-11-28T01:35:27.534000Z",
"spacegroup": 139
},
{
"id": "mp-25435",
"created_at": "2022-09-04T14:41:47.423025Z",
"structure_string": "Ti4 P4 O16\n1.0\n4.970292 0.000000 0.000000\n0.000000 6.027495 0.000000\n0.000000 0.000000 10.005062\nTi P O\n4 4 16\ndirect\n0.018146 0.750000 0.269458 Ti\n0.481854 0.750000 0.769458 Ti\n0.981854 0.250000 0.730542 Ti\n0.518146 0.250000 0.230542 Ti\n0.583325 0.750000 0.099143 P\n0.916675 0.750000 0.599143 P\n0.416675 0.250000 0.900857 P\n0.083325 0.250000 0.400857 P\n0.720404 0.250000 0.876542 O\n0.226511 0.450283 0.328162 O\n0.726511 0.549717 0.171838 O\n0.773489 0.950283 0.671838 O\n0.273489 0.049717 0.828162 O\n0.773489 0.549717 0.671838 O\n0.273489 0.450283 0.828162 O\n0.226511 0.049717 0.328162 O\n0.279596 0.750000 0.123458 O\n0.779596 0.250000 0.376542 O\n0.726511 0.950283 0.171838 O\n0.220404 0.750000 0.623458 O\n0.644407 0.750000 0.949247 O\n0.355593 0.250000 0.050753 O\n0.144407 0.250000 0.550753 O\n0.855593 0.750000 0.449247 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 3.1653038293214393,
"density_atomic": 0.0800705284547919,
"volume": 299.7357512577238,
"volume_molar": 7.521045353659833,
"formula_full": "Ti4 P4 O16",
"formula_reduced": "TiPO4",
"formula_anonymous": "ABC4",
"energy": -203.01074286,
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"updated_at": "2021-11-28T01:35:24.483000Z",
"spacegroup": 62
},
{
"id": "mp-769037",
"created_at": "2022-09-04T14:41:47.426782Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.032968 0.000000 0.000000\n-0.845009 9.727755 0.000000\n-2.437108 -1.838284 12.927291\nLi Mn Cr O\n24 5 7 36\ndirect\n0.163579 0.000274 0.833382 Li\n0.046769 0.000794 0.612793 Li\n0.001448 0.750533 0.250832 Li\n0.334736 0.750621 0.916431 Li\n0.048747 0.497644 0.112359 Li\n0.382038 0.500294 0.781115 Li\n0.164909 0.500198 0.332870 Li\n0.494838 0.500303 0.999119 Li\n0.279884 0.499320 0.552543 Li\n0.329568 0.250542 0.416351 Li\n0.499213 0.999987 0.500359 Li\n0.289234 0.002141 0.054930 Li\n0.621587 0.999718 0.720928 Li\n0.379381 0.000576 0.278531 Li\n0.715070 0.998511 0.946078 Li\n0.669053 0.749729 0.584012 Li\n0.722739 0.500884 0.447917 Li\n0.833412 0.499832 0.666956 Li\n0.620650 0.500389 0.219667 Li\n0.951486 0.501089 0.886806 Li\n0.667054 0.249890 0.084643 Li\n0.830734 0.000720 0.166094 Li\n0.999724 0.250278 0.750550 Li\n0.953694 0.999394 0.386793 Li\n0.113714 0.250839 0.972528 Mn\n0.108712 0.748680 0.471737 Mn\n0.220299 0.248319 0.192902 Mn\n0.777076 0.749683 0.806289 Mn\n0.888329 0.250206 0.527829 Mn\n0.227899 0.750470 0.693408 Cr\n0.436504 0.247884 0.638492 Cr\n0.564132 0.252121 0.863629 Cr\n0.449501 0.751798 0.139014 Cr\n0.555865 0.748719 0.362886 Cr\n0.770953 0.250524 0.306458 Cr\n0.896824 0.750471 0.028873 Cr\n0.995793 0.860990 0.928414 O\n0.067401 0.636022 0.784459 O\n0.003868 0.362781 0.430816 O\n0.140913 0.361395 0.642184 O\n0.258934 0.365087 0.882413 O\n0.330564 0.861605 0.595438 O\n0.068533 0.136552 0.284267 O\n0.187269 0.138110 0.522567 O\n0.401440 0.137067 0.949678 O\n0.142134 0.862347 0.141607 O\n0.260554 0.864532 0.382018 O\n0.481955 0.862700 0.811060 O\n0.339415 0.137007 0.736390 O\n0.192802 0.637076 0.026240 O\n0.402980 0.636294 0.451939 O\n0.518574 0.638527 0.691153 O\n0.337603 0.637882 0.239927 O\n0.663582 0.637370 0.903353 O\n0.335481 0.361300 0.095295 O\n0.662036 0.362537 0.764001 O\n0.480013 0.361156 0.307836 O\n0.597958 0.363005 0.549582 O\n0.811063 0.361476 0.976521 O\n0.662248 0.862639 0.262094 O\n0.516427 0.137025 0.188235 O\n0.739356 0.134838 0.617708 O\n0.862700 0.138157 0.858532 O\n0.594078 0.865608 0.048372 O\n0.810349 0.860923 0.475168 O\n0.931658 0.863427 0.715224 O\n0.669926 0.138474 0.403716 O\n0.734803 0.635565 0.115116 O\n0.862934 0.637724 0.356921 O\n0.995700 0.637160 0.569278 O\n0.931690 0.363573 0.215262 O\n0.997907 0.138695 0.071117 O\n",
"nsites": 72,
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"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6238424810358363,
"density_atomic": 0.11375963190287663,
"volume": 632.9134403447322,
"volume_molar": 5.293741425905334,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.0850222,
"energy_per_atom": -6.903958641666667,
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"updated_at": "2021-11-28T01:35:26.814000Z",
"spacegroup": 1
},
{
"id": "mp-27835",
"created_at": "2022-09-04T14:41:53.880839Z",
"structure_string": "K2 Os1 Br6\n1.0\n0.000000 5.265635 5.265635\n5.265635 0.000000 5.265635\n5.265635 5.265635 0.000000\nK Os Br\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Os\n0.238074 0.238074 0.761926 Br\n0.238074 0.761926 0.761926 Br\n0.238074 0.761926 0.238074 Br\n0.761926 0.238074 0.238074 Br\n0.761926 0.238074 0.761926 Br\n0.761926 0.761926 0.238074 Br\n",
"nsites": 9,
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"elements": [
"K",
"Os",
"Br"
],
"chemical_system": "Br-K-Os",
"density": 4.252865942616407,
"density_atomic": 0.03082196044748395,
"volume": 291.99959604563975,
"volume_molar": 19.538474102777577,
"formula_full": "K2 Os1 Br6",
"formula_reduced": "K2OsBr6",
"formula_anonymous": "AB2C6",
"energy": -34.44877636,
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"updated_at": "2021-11-28T01:35:32.361000Z",
"spacegroup": 225
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{
"id": "mp-18732",
"created_at": "2022-09-04T14:41:50.044780Z",
"structure_string": "Ti4 Ni4 O12\n1.0\n2.866147 -4.187099 0.000137\n6.163860 4.219329 6.274022\n-1.625474 -4.187041 2.360942\nTi Ni O\n4 4 12\ndirect\n0.928547 0.214365 0.142908 Ti\n0.428547 0.714368 0.142909 Ti\n0.571453 0.285633 0.857092 Ti\n0.071453 0.785636 0.857093 Ti\n0.174990 0.475050 0.650044 Ni\n0.825006 0.524952 0.349958 Ni\n0.674982 0.975066 0.650048 Ni\n0.325016 0.024936 0.349954 Ni\n0.077426 0.870075 0.562397 O\n0.577411 0.370080 0.562399 O\n0.692332 0.870072 0.230256 O\n0.192332 0.370073 0.230276 O\n0.360178 0.870074 0.947508 O\n0.860200 0.370077 0.947501 O\n0.422588 0.629919 0.437601 O\n0.922573 0.129925 0.437604 O\n0.807668 0.629925 0.769724 O\n0.307668 0.129926 0.769744 O\n0.139803 0.629923 0.052498 O\n0.639825 0.129926 0.052491 O\n",
"nsites": 20,
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"volume": 207.47523486157428,
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"formula_full": "Ti4 Ni4 O12",
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"energy": -166.01240018,
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{
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{
"id": "mp-1076601",
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{
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}