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{
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"results": [
{
"id": "mp-753660",
"created_at": "2022-09-04T14:39:35.216307Z",
"structure_string": "Li2 V1 Cr1 P2 H2 O10\n1.0\n5.426762 -0.019400 -0.037131\n-2.093656 7.094174 -0.004046\n-0.683492 -1.955003 4.732628\nLi V Cr P H O\n2 1 1 2 2 10\ndirect\n0.397085 0.823450 0.747320 Li\n0.602915 0.176551 0.252682 Li\n0.999998 0.499998 0.999999 V\n0.999996 0.999992 0.999994 Cr\n0.358211 0.230484 0.674728 P\n0.641789 0.769516 0.325272 P\n0.060399 0.337408 0.360297 H\n0.939600 0.662593 0.639703 H\n0.050243 0.727540 0.837757 O\n0.205121 0.380184 0.724175 O\n0.344658 0.659124 0.304216 O\n0.249964 0.069015 0.366816 O\n0.337056 0.119283 0.885674 O\n0.662946 0.880719 0.114329 O\n0.750038 0.930988 0.633183 O\n0.655343 0.340879 0.695785 O\n0.794879 0.619818 0.275828 O\n0.949759 0.272460 0.162242 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
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"P",
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"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.115505807216975,
"density_atomic": 0.0991018341397685,
"volume": 181.63135078422118,
"volume_molar": 6.076719782508424,
"formula_full": "Li2 V1 Cr1 P2 H2 O10",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -134.06632756,
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"updated_at": "2021-11-28T01:34:27.368000Z",
"spacegroup": 2
},
{
"id": "mp-753661",
"created_at": "2022-09-04T14:48:13.048797Z",
"structure_string": "Sb4 O4 F4\n1.0\n6.365215 0.000000 0.000000\n0.000000 5.595414 0.000000\n0.000000 0.583192 5.690713\nSb O F\n4 4 4\ndirect\n0.522405 0.315455 0.728443 Sb\n0.977595 0.815455 0.728443 Sb\n0.022405 0.184545 0.271557 Sb\n0.477595 0.684545 0.271557 Sb\n0.841533 0.122401 0.571203 O\n0.658467 0.622401 0.571203 O\n0.341533 0.377599 0.428797 O\n0.158467 0.877599 0.428797 O\n0.182006 0.046461 0.890441 F\n0.317994 0.546461 0.890441 F\n0.682006 0.453539 0.109559 F\n0.817994 0.953539 0.109559 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 5.137197604836239,
"density_atomic": 0.05920648248587442,
"volume": 202.68050889297433,
"volume_molar": 10.171421282182692,
"formula_full": "Sb4 O4 F4",
"formula_reduced": "SbOF",
"formula_anonymous": "ABC",
"energy": -69.6841563,
"energy_per_atom": -5.807013025,
"energy_above_hull": null,
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"band_gap": 2.8677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.504000Z",
"spacegroup": 14
},
{
"id": "mp-753662",
"created_at": "2022-09-04T14:43:35.886929Z",
"structure_string": "K4 Mg4 O6\n1.0\n6.302466 0.000000 0.000000\n0.000000 5.951109 0.000000\n0.000000 2.603920 5.830878\nK Mg O\n4 4 6\ndirect\n0.367583 0.178226 0.073587 K\n0.867583 0.821774 0.426413 K\n0.132417 0.178226 0.573587 K\n0.632417 0.821774 0.926413 K\n0.607709 0.337181 0.424042 Mg\n0.892291 0.337181 0.924042 Mg\n0.107709 0.662819 0.075958 Mg\n0.392291 0.662819 0.575958 Mg\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.858344 0.417113 0.205960 O\n0.358344 0.582887 0.294040 O\n0.641656 0.417113 0.705960 O\n0.141656 0.582887 0.794040 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Mg",
"O"
],
"chemical_system": "K-Mg-O",
"density": 2.6545449022915744,
"density_atomic": 0.06401557704711379,
"volume": 218.69677109520336,
"volume_molar": 9.407305280662957,
"formula_full": "K4 Mg4 O6",
"formula_reduced": "K2Mg2O3",
"formula_anonymous": "A2B2C3",
"energy": -72.43331707,
"energy_per_atom": -5.173808362142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -68.31131707,
"band_gap": 2.888,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.206000Z",
"spacegroup": 14
},
{
"id": "mp-753663",
"created_at": "2022-09-04T14:44:55.098916Z",
"structure_string": "Ba2 Y2 Br10\n1.0\n4.632691 6.563676 0.000000\n-4.632691 6.563676 0.000000\n0.000000 4.748760 9.986766\nBa Y Br\n2 2 10\ndirect\n0.556139 0.443861 0.250000 Ba\n0.443861 0.556139 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.789764 0.747080 0.121104 Br\n0.287959 0.685710 0.470705 Br\n0.747080 0.789764 0.621104 Br\n0.922275 0.077725 0.250000 Br\n0.314290 0.712041 0.029295 Br\n0.685710 0.287959 0.970705 Br\n0.077725 0.922275 0.750000 Br\n0.252920 0.210236 0.378896 Br\n0.712041 0.314290 0.529295 Br\n0.210236 0.252920 0.878896 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 3.4217367241143832,
"density_atomic": 0.023051155328144984,
"volume": 607.3448293893664,
"volume_molar": 26.125114660292496,
"formula_full": "Ba2 Y2 Br10",
"formula_reduced": "BaYBr5",
"formula_anonymous": "ABC5",
"energy": -66.3559707,
"energy_per_atom": -4.739712192857143,
"energy_above_hull": null,
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"energy_uncorrected": -61.0159707,
"band_gap": 3.5426,
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"total_magnetization": 2.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.122000Z",
"spacegroup": 15
},
{
"id": "mp-753664",
"created_at": "2022-09-04T14:45:06.967572Z",
"structure_string": "V4 P2 O13\n1.0\n4.969688 0.000000 0.000000\n-0.816558 -4.935733 0.000000\n-1.527844 0.038954 -8.653604\nV P O\n4 2 13\ndirect\n0.749459 0.044036 0.314090 V\n0.925584 0.823184 0.642586 V\n0.430960 0.538448 0.060150 V\n0.585197 0.253739 0.703516 V\n0.986976 0.989659 0.998139 P\n0.246280 0.567775 0.413279 P\n0.010909 0.734080 0.435467 O\n0.796864 0.852476 0.113953 O\n0.929064 0.505212 0.723230 O\n0.714690 0.075307 0.532594 O\n0.594635 0.282439 0.212230 O\n0.804279 0.981158 0.830126 O\n0.412476 0.719797 0.291271 O\n0.452096 0.557991 0.568056 O\n0.529565 0.435337 0.900563 O\n0.266928 0.043191 0.688348 O\n0.081385 0.287894 0.043653 O\n0.118365 0.280747 0.358879 O\n0.223810 0.835310 0.990681 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.7057825321999247,
"density_atomic": 0.08951087464774186,
"volume": 212.26471168751252,
"volume_molar": 6.727831432436934,
"formula_full": "V4 P2 O13",
"formula_reduced": "V4P2O13",
"formula_anonymous": "A2B4C13",
"energy": -159.71904037,
"energy_per_atom": -8.406265282631578,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:49.549000Z",
"spacegroup": 1
},
{
"id": "mp-753665",
"created_at": "2022-09-04T14:47:00.486516Z",
"structure_string": "Li2 Fe4 P4 O16\n1.0\n5.157166 0.000000 0.000000\n0.000000 8.772884 0.000000\n0.000000 5.904919 8.316260\nLi Fe P O\n2 4 4 16\ndirect\n0.429226 0.503299 0.498961 Li\n0.570774 0.503299 0.998961 Li\n0.047580 0.498551 0.245903 Fe\n0.459031 0.000007 0.755883 Fe\n0.540969 0.000007 0.255883 Fe\n0.952420 0.498551 0.745903 Fe\n0.968598 0.242327 0.620428 P\n0.555405 0.753059 0.132684 P\n0.444595 0.753059 0.632684 P\n0.031402 0.242327 0.120428 P\n0.844909 0.729076 0.167754 O\n0.670848 0.223355 0.666135 O\n0.406587 0.578411 0.270752 O\n0.926058 0.420315 0.102262 O\n0.111251 0.064339 0.759906 O\n0.888749 0.064339 0.259906 O\n0.494334 0.771974 0.971438 O\n0.007813 0.261441 0.463850 O\n0.540281 0.933210 0.613987 O\n0.329152 0.223355 0.166135 O\n0.593413 0.578411 0.770752 O\n0.992187 0.261441 0.963850 O\n0.505666 0.771974 0.471438 O\n0.155091 0.729076 0.667754 O\n0.459719 0.933210 0.113987 O\n0.073942 0.420315 0.602262 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.723682488108566,
"density_atomic": 0.06910218685692975,
"volume": 376.25437316232563,
"volume_molar": 8.714833833650351,
"formula_full": "Li2 Fe4 P4 O16",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -199.8326361,
"energy_per_atom": -7.685870619230769,
"energy_above_hull": null,
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"energy_uncorrected": -179.8166361,
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"updated_at": "2021-11-28T01:37:50.890000Z",
"spacegroup": 7
},
{
"id": "mp-753666",
"created_at": "2022-09-04T14:42:25.482921Z",
"structure_string": "Li4 Nb3 Fe3 Sn2 O16\n1.0\n3.066718 5.383919 0.000000\n-3.066718 5.383919 0.000000\n0.000000 0.161787 10.019651\nLi Nb Fe Sn O\n4 3 3 2 16\ndirect\n0.669694 0.669694 0.904380 Li\n0.002879 0.002879 0.997220 Li\n0.007127 0.007127 0.482251 Li\n0.340219 0.340219 0.389049 Li\n0.824800 0.824800 0.217742 Nb\n0.651255 0.173664 0.714060 Nb\n0.173664 0.651255 0.714060 Nb\n0.829283 0.342542 0.211279 Fe\n0.342542 0.829283 0.211279 Fe\n0.168062 0.168062 0.713863 Fe\n0.658777 0.658777 0.482968 Sn\n0.325673 0.325673 0.002703 Sn\n0.823680 0.324114 0.601060 O\n0.521557 0.521557 0.343215 O\n0.684260 0.684260 0.094990 O\n0.988754 0.988754 0.302442 O\n0.991299 0.991299 0.809336 O\n0.324114 0.823680 0.601060 O\n0.969308 0.531830 0.350446 O\n0.531830 0.969308 0.350446 O\n0.157883 0.157883 0.093607 O\n0.830147 0.830147 0.607229 O\n0.489290 0.046120 0.839531 O\n0.046120 0.489290 0.839531 O\n0.339804 0.339804 0.593587 O\n0.664627 0.153078 0.098548 O\n0.483978 0.483978 0.842942 O\n0.153078 0.664627 0.098548 O\n",
"nsites": 28,
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"elements": [
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"Sn",
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],
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"density": 4.855266164390869,
"density_atomic": 0.084625857308415,
"volume": 330.8681399581608,
"volume_molar": 7.116194685097946,
"formula_full": "Li4 Nb3 Fe3 Sn2 O16",
"formula_reduced": "Li4Nb3Fe3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.69430283,
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"updated_at": "2021-11-28T01:35:45.738000Z",
"spacegroup": 8
},
{
"id": "mp-753667",
"created_at": "2022-09-04T14:39:10.425578Z",
"structure_string": "Li2 V1 F6\n1.0\n2.473430 -4.284106 0.000000\n2.473430 4.284106 0.000000\n0.000000 0.000000 4.504722\nLi V F\n2 1 6\ndirect\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.686878 0.247358 F\n0.313122 0.000000 0.752642 F\n0.686878 0.686878 0.752642 F\n0.313122 0.313122 0.247358 F\n0.686878 0.000000 0.247358 F\n0.000000 0.313122 0.752642 F\n",
"nsites": 9,
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"elements": [
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"V",
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],
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"density": 3.1102306543672182,
"density_atomic": 0.09427242687953548,
"volume": 95.46799947667103,
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"formula_full": "Li2 V1 F6",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -52.54218744,
"energy_per_atom": -5.838020826666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:39.873000Z",
"spacegroup": 162
},
{
"id": "mp-753668",
"created_at": "2022-09-04T14:41:01.992994Z",
"structure_string": "Ba2 Gd1 Sb1 O6\n1.0\n0.000000 4.290030 4.290030\n4.290030 0.000000 4.290030\n4.290030 4.290030 0.000000\nBa Gd Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Sb\n0.764795 0.764795 0.235205 O\n0.764795 0.235205 0.764795 O\n0.235205 0.235205 0.764795 O\n0.235205 0.764795 0.235205 O\n0.764795 0.235205 0.235205 O\n0.235205 0.764795 0.764795 O\n",
"nsites": 10,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Ba-Gd-O-Sb",
"density": 6.831632711816523,
"density_atomic": 0.06332701489177589,
"volume": 157.91049076116602,
"volume_molar": 9.509592028444214,
"formula_full": "Ba2 Gd1 Sb1 O6",
"formula_reduced": "Ba2GdSbO6",
"formula_anonymous": "ABC2D6",
"energy": -82.29915399999999,
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"updated_at": "2021-11-28T01:34:58.660000Z",
"spacegroup": 225
},
{
"id": "mp-753669",
"created_at": "2022-09-04T14:48:07.418427Z",
"structure_string": "Hf1 Mn6 Sn6\n1.0\n2.699339 -4.675393 0.000000\n2.699339 4.675393 0.000000\n0.000000 0.000000 8.973442\nHf Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.246930 Mn\n0.000000 0.500000 0.753070 Mn\n0.500000 0.500000 0.246930 Mn\n0.500000 0.500000 0.753070 Mn\n0.500000 0.000000 0.246930 Mn\n0.500000 0.000000 0.753070 Mn\n0.333333 0.666667 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.326817 Sn\n0.000000 0.000000 0.673183 Sn\n0.666667 0.333333 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n",
"nsites": 13,
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"elements": [
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"Mn",
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],
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"density": 8.947031286786908,
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"volume": 226.4981230542318,
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"formula_full": "Hf1 Mn6 Sn6",
"formula_reduced": "Hf(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -89.917,
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"updated_at": "2021-11-28T01:38:30.261000Z",
"spacegroup": 191
},
{
"id": "mp-753670",
"created_at": "2022-09-04T14:44:03.779325Z",
"structure_string": "Ca1 Pb1 I4\n1.0\n2.306614 8.567110 0.000000\n-2.306614 8.567110 0.000000\n0.000000 3.794520 7.115488\nCa Pb I\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n0.380925 0.380925 0.944129 I\n0.882717 0.882717 0.457553 I\n0.619075 0.619075 0.055871 I\n0.117283 0.117283 0.542447 I\n",
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"elements": [
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"I"
],
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"density": 4.457508700282878,
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"volume": 281.21854251811897,
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"formula_full": "Ca1 Pb1 I4",
"formula_reduced": "CaPbI4",
"formula_anonymous": "ABC4",
"energy": -20.25886992,
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"total_magnetization": 5.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.898000Z",
"spacegroup": 12
},
{
"id": "mp-753671",
"created_at": "2022-09-04T14:41:35.004369Z",
"structure_string": "P2 N2 O2\n1.0\n-2.262065 2.415772 3.521807\n2.262065 -2.415772 3.521807\n2.262065 2.415772 -3.521807\nP N O\n2 2 2\ndirect\n0.889517 0.139517 0.750000 P\n0.610483 0.360483 0.250000 P\n0.250000 0.109231 0.859231 N\n0.750000 0.390769 0.640769 N\n0.627000 0.750000 0.377000 O\n0.873000 0.250000 0.123000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"P",
"N",
"O"
],
"chemical_system": "N-O-P",
"density": 2.630746269744851,
"density_atomic": 0.07794076844117814,
"volume": 76.9815350810686,
"volume_molar": 7.726560669651218,
"formula_full": "P2 N2 O2",
"formula_reduced": "PNO",
"formula_anonymous": "ABC",
"energy": -46.28210691,
"energy_per_atom": -7.713684485000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.18610691,
"band_gap": 5.1181,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.679000Z",
"spacegroup": 24
}
]
}