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{
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"results": [
{
"id": "mp-19139",
"created_at": "2022-09-04T14:43:16.596900Z",
"structure_string": "Mg4 Mo6 O16\n1.0\n3.139779 -5.438256 0.000000\n3.139779 5.438256 0.000000\n0.000000 0.000000 9.491398\nMg Mo O\n4 6 16\ndirect\n0.666667 0.333333 0.585503 Mg\n0.333333 0.666667 0.085503 Mg\n0.666667 0.333333 0.973935 Mg\n0.333333 0.666667 0.473935 Mg\n0.328408 0.164204 0.257467 Mo\n0.835796 0.671592 0.257467 Mo\n0.835796 0.164204 0.257467 Mo\n0.671592 0.835796 0.757467 Mo\n0.164204 0.328408 0.757467 Mo\n0.164204 0.835796 0.757467 Mo\n0.000000 0.000000 0.143154 O\n0.000000 0.000000 0.643154 O\n0.666667 0.333333 0.376651 O\n0.333333 0.666667 0.876651 O\n0.961983 0.480991 0.130909 O\n0.519009 0.038017 0.130909 O\n0.519009 0.480991 0.130909 O\n0.038017 0.519009 0.630909 O\n0.480991 0.961983 0.630909 O\n0.480991 0.519009 0.630909 O\n0.339722 0.169861 0.853161 O\n0.830139 0.660278 0.853161 O\n0.830139 0.169861 0.853161 O\n0.660278 0.830139 0.353161 O\n0.169861 0.339722 0.353161 O\n0.169861 0.830139 0.353161 O\n",
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"elements": [
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],
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"volume": 324.12976076521875,
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"formula_full": "Mg4 Mo6 O16",
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"formula_anonymous": "A2B3C8",
"energy": -210.2529671,
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"updated_at": "2021-11-28T01:36:02.666000Z",
"spacegroup": 186
},
{
"id": "mp-1246612",
"created_at": "2022-09-04T14:43:22.044222Z",
"structure_string": "Cr4 Ga4 N8\n1.0\n5.527163 0.000000 0.000000\n0.000000 6.582459 0.000000\n0.000000 0.000000 5.168306\nCr Ga N\n4 4 8\ndirect\n0.574521 0.873945 0.999427 Cr\n0.425479 0.126055 0.499427 Cr\n0.925479 0.373945 0.499427 Cr\n0.074521 0.626055 0.999427 Cr\n0.582952 0.375729 0.003359 Ga\n0.417048 0.624271 0.503359 Ga\n0.917048 0.875729 0.503359 Ga\n0.082952 0.124271 0.003359 Ga\n0.584745 0.378216 0.387083 N\n0.415255 0.621784 0.887083 N\n0.915255 0.878216 0.887083 N\n0.084745 0.121784 0.387083 N\n0.580903 0.872195 0.380132 N\n0.419097 0.127805 0.880132 N\n0.919097 0.372195 0.880132 N\n0.080903 0.627805 0.380132 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"N"
],
"chemical_system": "Cr-Ga-N",
"density": 5.289157632244626,
"density_atomic": 0.08509054954458878,
"volume": 188.0349825642594,
"volume_molar": 7.077332080038224,
"formula_full": "Cr4 Ga4 N8",
"formula_reduced": "CrGaN2",
"formula_anonymous": "ABC2",
"energy": -124.10306024,
"energy_per_atom": -7.756441265,
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"is_stable": null,
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"energy_uncorrected": -121.21506024,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.9971985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.051000Z",
"spacegroup": 33
},
{
"id": "mp-28305",
"created_at": "2022-09-04T14:43:16.630093Z",
"structure_string": "K4 Mo16 O32\n1.0\n5.813686 0.000000 0.000000\n0.000000 10.372721 -0.034512\n0.000000 -0.009239 10.416734\nK Mo O\n4 16 32\ndirect\n0.869941 0.250000 0.250000 K\n0.130059 0.750000 0.750000 K\n0.358598 0.250000 0.250000 K\n0.641402 0.750000 0.750000 K\n0.383754 0.931892 0.420843 Mo\n0.383754 0.568108 0.079157 Mo\n0.616246 0.068108 0.579157 Mo\n0.616246 0.431892 0.920843 Mo\n0.168079 0.075311 0.598197 Mo\n0.168079 0.424689 0.901803 Mo\n0.831921 0.924689 0.401803 Mo\n0.831921 0.575311 0.098197 Mo\n0.595536 0.583076 0.426525 Mo\n0.595536 0.916924 0.073475 Mo\n0.404464 0.416924 0.573475 Mo\n0.404464 0.083076 0.926525 Mo\n0.154770 0.603818 0.419472 Mo\n0.154770 0.896182 0.080528 Mo\n0.845230 0.396182 0.580528 Mo\n0.845230 0.103818 0.919472 Mo\n0.117895 0.787320 0.416750 O\n0.117895 0.712680 0.083250 O\n0.882105 0.212680 0.583250 O\n0.882105 0.287320 0.916750 O\n0.383700 0.219071 0.583011 O\n0.383700 0.280929 0.916989 O\n0.616300 0.780929 0.416989 O\n0.616300 0.719071 0.083011 O\n0.109218 0.058989 0.403937 O\n0.109218 0.441011 0.096063 O\n0.890782 0.941011 0.596063 O\n0.890782 0.558989 0.903937 O\n0.393966 0.918755 0.618996 O\n0.393966 0.581245 0.881004 O\n0.606034 0.081245 0.381004 O\n0.606034 0.418755 0.118996 O\n0.124042 0.082836 0.791319 O\n0.124042 0.417164 0.708681 O\n0.875958 0.917164 0.208681 O\n0.875958 0.582836 0.291319 O\n0.624515 0.115810 0.079583 O\n0.624515 0.384190 0.420417 O\n0.375485 0.884190 0.920417 O\n0.375485 0.615810 0.579583 O\n0.123922 0.092552 0.051955 O\n0.123922 0.407448 0.448045 O\n0.876078 0.907448 0.948045 O\n0.876078 0.592552 0.551955 O\n0.627483 0.081716 0.778015 O\n0.627483 0.418284 0.721985 O\n0.372517 0.918284 0.221985 O\n0.372517 0.581716 0.278015 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"Mo",
"O"
],
"chemical_system": "K-Mo-O",
"density": 5.824660825329852,
"density_atomic": 0.08278064058042799,
"volume": 628.1661948421124,
"volume_molar": 7.274817780793821,
"formula_full": "K4 Mo16 O32",
"formula_reduced": "K(MoO2)4",
"formula_anonymous": "AB4C8",
"energy": -429.26104486,
"energy_per_atom": -8.255020093461539,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -356.04504486,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.995000Z",
"spacegroup": 13
},
{
"id": "mp-1309214",
"created_at": "2022-09-04T14:43:34.311133Z",
"structure_string": "Li4 Mn6 Ga2 O16\n1.0\n4.101299 -4.210394 0.044198\n-0.000078 4.255188 -4.258339\n8.231613 4.194630 4.197643\nLi Mn Ga O\n4 6 2 16\ndirect\n0.884218 0.940663 0.181159 Li\n0.884517 0.444959 0.680950 Li\n0.115531 0.555052 0.319092 Li\n0.115778 0.059294 0.818842 Li\n0.499958 0.500031 0.000007 Mn\n0.499992 0.999989 0.000066 Mn\n0.000022 0.999964 0.499945 Mn\n0.500046 0.000001 0.499919 Mn\n0.499985 0.499969 0.499964 Mn\n0.000021 0.499999 0.000083 Mn\n0.500307 0.751861 0.749979 Ga\n0.499651 0.248197 0.250032 Ga\n0.752909 0.903087 0.389122 O\n0.752431 0.350367 0.889451 O\n0.247643 0.649636 0.110658 O\n0.247067 0.096866 0.610783 O\n0.294016 0.653780 0.611714 O\n0.293373 0.139401 0.112140 O\n0.744294 0.652944 0.614983 O\n0.746518 0.150039 0.114520 O\n0.746054 0.096555 0.614610 O\n0.744022 0.591221 0.115170 O\n0.253503 0.849968 0.885585 O\n0.255592 0.346981 0.384985 O\n0.255958 0.408805 0.884855 O\n0.254022 0.903515 0.385293 O\n0.706588 0.860562 0.887872 O\n0.705983 0.346295 0.388220 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Li-Mn-O",
"density": 4.273093092731742,
"density_atomic": 0.09570952001992684,
"volume": 292.5518798356774,
"volume_molar": 6.292102142760911,
"formula_full": "Li4 Mn6 Ga2 O16",
"formula_reduced": "Li2Mn3GaO8",
"formula_anonymous": "AB2C3D8",
"energy": -206.96158638,
"energy_per_atom": -7.391485227857143,
"energy_above_hull": null,
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"energy_uncorrected": -185.96158638,
"band_gap": 0.6291000000000002,
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"updated_at": "2021-11-28T01:36:13.071000Z",
"spacegroup": 15
},
{
"id": "mp-768709",
"created_at": "2022-09-04T14:43:16.710304Z",
"structure_string": "Mn3 Bi1 O8\n1.0\n5.756318 -2.906013 0.000000\n5.756318 2.906013 0.000000\n4.289250 0.000000 4.814815\nMn Bi O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Bi\n0.756877 0.292167 0.756877 O\n0.756877 0.756877 0.292167 O\n0.273443 0.273443 0.273443 O\n0.292167 0.756877 0.756877 O\n0.707833 0.243123 0.243123 O\n0.726557 0.726557 0.726557 O\n0.243123 0.243123 0.707833 O\n0.243123 0.707833 0.243123 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 5.172719623758053,
"density_atomic": 0.07449537571042653,
"volume": 161.0838241375626,
"volume_molar": 8.083912192629063,
"formula_full": "Mn3 Bi1 O8",
"formula_reduced": "Mn3BiO8",
"formula_anonymous": "AB3C8",
"energy": -90.62680622,
"energy_per_atom": -7.552233851666667,
"energy_above_hull": null,
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"energy_uncorrected": -80.12680622,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:02.469000Z",
"spacegroup": 166
},
{
"id": "mp-1044283",
"created_at": "2022-09-04T14:43:16.729555Z",
"structure_string": "Ba1 Mg1 Cr4 O8\n1.0\n2.700737 -4.677813 0.000000\n2.700737 4.677813 0.000000\n0.000000 0.000000 7.355932\nBa Mg Cr O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.741607 Cr\n0.666667 0.333333 0.741607 Cr\n0.333333 0.666667 0.258393 Cr\n0.666667 0.333333 0.258393 Cr\n0.313377 0.313377 0.678026 O\n0.686623 0.000000 0.678026 O\n0.000000 0.686623 0.678026 O\n0.686623 0.686623 0.321974 O\n0.000000 0.313377 0.321974 O\n0.313377 0.000000 0.321974 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
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"Mg",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Mg-O",
"density": 4.445767441294275,
"density_atomic": 0.07532431369713224,
"volume": 185.86296127823877,
"volume_molar": 7.994949392057025,
"formula_full": "Ba1 Mg1 Cr4 O8",
"formula_reduced": "BaMgCr4O8",
"formula_anonymous": "ABC4D8",
"energy": -112.33235988,
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"updated_at": "2021-11-28T01:36:14.072000Z",
"spacegroup": 162
},
{
"id": "mp-1100659",
"created_at": "2022-09-04T14:43:23.565761Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.460150 10.578397 0.000000\n-1.460150 10.578397 0.000000\n0.000000 2.959673 9.392860\nLi Mn Co O\n9 2 5 16\ndirect\n0.436947 0.436947 0.801132 Li\n0.313593 0.313593 0.447918 Li\n0.188455 0.188455 0.062651 Li\n0.812046 0.812046 0.926033 Li\n0.685139 0.685139 0.566386 Li\n0.562896 0.562896 0.192952 Li\n0.058263 0.058263 0.669634 Li\n0.943811 0.943811 0.331690 Li\n0.499833 0.499833 0.500993 Li\n0.999826 0.999826 0.000792 Mn\n0.748186 0.748186 0.250580 Mn\n0.884899 0.884899 0.619543 Co\n0.627722 0.627722 0.869530 Co\n0.374414 0.374414 0.129259 Co\n0.253696 0.253696 0.746519 Co\n0.114810 0.114810 0.380289 Co\n0.526971 0.526971 0.863156 O\n0.403276 0.403276 0.476157 O\n0.276051 0.276051 0.111316 O\n0.909935 0.909935 0.987394 O\n0.779739 0.779739 0.606710 O\n0.661076 0.661076 0.230482 O\n0.155210 0.155210 0.730622 O\n0.037947 0.037947 0.339514 O\n0.342012 0.342012 0.773836 O\n0.222651 0.222651 0.386171 O\n0.090111 0.090111 0.015379 O\n0.716225 0.716225 0.899087 O\n0.597930 0.597930 0.521097 O\n0.474565 0.474565 0.137745 O\n0.963457 0.963457 0.657766 O\n0.838309 0.838309 0.267666 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1375484782263126,
"density_atomic": 0.11028204196875709,
"volume": 290.1651023932401,
"volume_molar": 5.4606721570372025,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.95993786,
"energy_per_atom": -6.498748058125,
"energy_above_hull": null,
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"energy_uncorrected": -185.44193786,
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"updated_at": "2021-11-28T01:36:18.702000Z",
"spacegroup": 8
},
{
"id": "mp-1180673",
"created_at": "2022-09-04T14:43:16.603746Z",
"structure_string": "Li4 Cr2 F12\n1.0\n4.673719 0.000000 0.000000\n0.000000 4.661050 -0.018086\n0.000000 -0.025148 8.995622\nLi Cr F\n4 2 12\ndirect\n0.481283 0.505177 0.165804 Li\n0.981283 0.994823 0.334196 Li\n0.518717 0.494823 0.834196 Li\n0.018717 0.005177 0.665804 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.780282 0.779118 0.500353 F\n0.719718 0.279118 0.000353 F\n0.280282 0.720882 0.999647 F\n0.307142 0.692973 0.348769 F\n0.807142 0.807027 0.151231 F\n0.188473 0.192582 0.152704 F\n0.311527 0.692582 0.652704 F\n0.692858 0.307027 0.651231 F\n0.811527 0.807418 0.847296 F\n0.219718 0.220882 0.499647 F\n0.192858 0.192973 0.848769 F\n0.688473 0.307418 0.347296 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Cr",
"F"
],
"chemical_system": "Cr-F-Li",
"density": 3.048325971488122,
"density_atomic": 0.09185433534223618,
"volume": 195.96244350290667,
"volume_molar": 6.55618565804473,
"formula_full": "Li4 Cr2 F12",
"formula_reduced": "Li2CrF6",
"formula_anonymous": "AB2C6",
"energy": -102.90533852,
"energy_per_atom": -5.716963251111111,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:16.165000Z",
"spacegroup": 14
},
{
"id": "mp-1303832",
"created_at": "2022-09-04T14:43:23.627986Z",
"structure_string": "Li2 V6 Zn4 O16\n1.0\n-4.225447 4.232071 -0.011808\n0.012435 4.232673 4.209414\n8.455575 4.248562 -4.200379\nLi V Zn O\n2 6 4 16\ndirect\n0.374997 0.062502 0.312495 Li\n0.374999 0.562501 0.812499 Li\n0.373463 0.313456 0.062257 V\n0.376585 0.811533 0.562762 V\n0.875004 0.562492 0.812502 V\n0.374995 0.562512 0.312489 V\n0.375014 0.062485 0.812503 V\n0.874999 0.062495 0.312496 V\n0.994444 0.993389 0.003047 Zn\n0.994110 0.493816 0.502824 Zn\n0.755879 0.631192 0.122174 Zn\n0.755540 0.131615 0.621954 Zn\n0.622148 0.418036 0.186888 O\n0.603582 0.937522 0.687292 O\n0.127857 0.706956 0.438120 O\n0.146415 0.187464 0.937711 O\n0.158703 0.433888 0.185473 O\n0.158963 0.937322 0.687624 O\n0.591293 0.691120 0.439524 O\n0.591015 0.187688 0.937370 O\n0.113029 0.934839 0.206879 O\n0.137228 0.409387 0.706733 O\n0.131136 0.149359 0.440219 O\n0.136463 0.647275 0.942004 O\n0.618872 0.975645 0.184786 O\n0.613534 0.477729 0.682992 O\n0.636961 0.190167 0.418125 O\n0.612772 0.715612 0.918260 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Zn",
"O"
],
"chemical_system": "Li-O-V-Zn",
"density": 4.603599917875113,
"density_atomic": 0.09272554338013052,
"volume": 301.96641593366945,
"volume_molar": 6.494586648375943,
"formula_full": "Li2 V6 Zn4 O16",
"formula_reduced": "LiV3Zn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -207.436962,
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"updated_at": "2021-11-28T01:36:18.548000Z",
"spacegroup": 15
},
{
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{
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},
{
"id": "mp-1287594",
"created_at": "2022-09-04T14:43:16.626703Z",
"structure_string": "Ca8 Co4 Ir4 O24\n1.0\n-5.426793 5.635527 0.008975\n-5.428478 -5.637179 0.008870\n5.429798 0.000906 7.706780\nCa Co Ir O\n8 4 4 24\ndirect\n0.088149 0.146442 0.248534 Ca\n0.586260 0.646216 0.248596 Ca\n0.603020 0.161524 0.249785 Ca\n0.103760 0.664383 0.252051 Ca\n0.898389 0.337724 0.749321 Ca\n0.395779 0.836805 0.748615 Ca\n0.412076 0.353247 0.750370 Ca\n0.912646 0.852294 0.751769 Ca\n0.749774 0.249322 0.999884 Co\n0.499972 0.500000 0.501419 Co\n0.250004 0.749169 0.000013 Co\n0.000416 0.997823 0.499893 Co\n0.998581 0.498754 0.498869 Ir\n0.501510 0.001026 0.501166 Ir\n0.249620 0.249230 0.999378 Ir\n0.749329 0.748734 0.999320 Ir\n0.060490 0.590354 0.744515 O\n0.557777 0.087544 0.743715 O\n0.161739 0.193563 0.756241 O\n0.660796 0.693694 0.755810 O\n0.339767 0.310801 0.244494 O\n0.839073 0.811139 0.244291 O\n0.438362 0.910757 0.255884 O\n0.942193 0.411890 0.255441 O\n0.517139 0.323711 0.047223 O\n0.017473 0.823017 0.047357 O\n0.926946 0.233508 0.453171 O\n0.425191 0.733331 0.452452 O\n0.576090 0.267412 0.548022 O\n0.073022 0.766756 0.547443 O\n0.982839 0.175170 0.952309 O\n0.482209 0.675299 0.952528 O\n0.735334 0.523985 0.447301 O\n0.235774 0.025869 0.450086 O\n0.725228 0.015582 0.053090 O\n0.224598 0.513755 0.052838 O\n0.773525 0.483286 0.945409 O\n0.275579 0.986372 0.948298 O\n0.765308 0.974857 0.550342 O\n0.264262 0.475656 0.552758 O\n",
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"formula_full": "Ca8 Co4 Ir4 O24",
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}
]
}